# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2031148'
loop_
_audit_author_name
_audit_author_address
'Shaodong Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-04-17 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C118 H112 N26 Ru5, 2(F6 P), 2.5(C H2 Cl2)'
_chemical_formula_sum            'C120.50 H117 Cl5 F12 N26 P2 Ru5'
_chemical_formula_weight         2901.93
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.672(5)
_cell_length_b                   11.727(5)
_cell_length_c                   24.284(9)
_cell_angle_alpha                81.355(14)
_cell_angle_beta                 87.766(14)
_cell_angle_gamma                89.663(11)
_cell_volume                     3284(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0626
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8674
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1465
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.233
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41879
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.388
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8648
_reflns_number_total             11457
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         11457
_refine_ls_number_restraints     1515
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.062
_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)+(0.0951P)²+8.3945P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2160
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{P1, P1A}
{N2, N2A}
{N4, N4A}
{N6, N6A}
{N8, N8A}
{N10, N10A}
{N12, N12A}
3. Restrained distances
 C32-C33 \\sim C33-C34 \\sim C34-C35 \\sim C35-C36 \\sim C36-C37 \\sim C37-C32
 with sigma of 0.02
 C21A-C22A \\sim C22A-C23A \\sim C23A-C24A \\sim C24A-C25A \\sim C25A-C26A
\\sim C26A-C21A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C23A \\sim C36: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P1) = Uanis(P1A)
Uanis(N2) = Uanis(N2A)
Uanis(N4) = Uanis(N4A)
Uanis(N6) = Uanis(N6A)
Uanis(N8) = Uanis(N8A)
Uanis(N10) = Uanis(N10A)
Uanis(N12) = Uanis(N12A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Fixed Sof: N2(0.5) N3(0.5) N4(0.5) N5(0.5) N6(0.5) N7(0.5) N8(0.5) N9(0.5)
 N10(0.5) N11(0.5) N12(0.5) N13(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5)
 C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5)
 H18(0.5) C19(0.5) H19(0.5) C20(0.5) C21(0.5) C22(0.5) H22(0.5) C23(0.5)
 H23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5)
 H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5)
 C32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5) C36(0.5)
 H36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5)
 H40(0.5) C41(0.5) H41(0.5) C42(0.5) C43(0.5) C44(0.5) H44(0.5) C45(0.5)
 H45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5) C49(0.5)
 H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5) H52(0.5) C53(0.5)
 C54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5) C57(0.5) H57(0.5) C58(0.5)
 H58(0.5) C59(0.5) H59(0.5) N2A(0.5) N3A(0.5) N4A(0.5) N5A(0.5) N6A(0.5)
 N7A(0.5) N8A(0.5) N9A(0.5) N10A(0.5) N11A(0.5) N12A(0.5) N13A(0.5) C2A(0.5)
 H2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5)
 C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
 C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5)
 H13A(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C15A(0.5) H15D(0.5)
 H15E(0.5) H15F(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5)
 H18A(0.5) C19A(0.5) H19A(0.5) C20A(0.5) C21A(0.5) C22A(0.5) H22A(0.5)
 C23A(0.5) H23A(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5)
 H26A(0.5) C27A(0.5) H27A(0.5) C28A(0.5) H28A(0.5) C29A(0.5) H29A(0.5)
 C30A(0.5) H30A(0.5) C31A(0.5) C32A(0.5) C33A(0.5) H33A(0.5) C34A(0.5)
 H34A(0.5) C35A(0.5) H35A(0.5) C36A(0.5) H36A(0.5) C37A(0.5) H37A(0.5)
 C38A(0.5) H38A(0.5) C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) C41A(0.5)
 H41A(0.5) C42A(0.5) C43A(0.5) C44A(0.5) H44A(0.5) C45A(0.5) H45A(0.5)
 C46A(0.5) H46A(0.5) C47A(0.5) H47A(0.5) C48A(0.5) H48A(0.5) C49A(0.5)
 H49A(0.5) C50A(0.5) H50A(0.5) C51A(0.5) H51A(0.5) C52A(0.5) H52A(0.5)
 C53A(0.5) C54A(0.5) C55A(0.5) H55A(0.5) C56A(0.5) H56A(0.5) C57A(0.5)
 H57A(0.5) C58A(0.5) H58A(0.5) C59A(0.5) H59A(0.5)
7.a Riding coordinates:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C2A(H2A), C3A(H3A),
  C5A(H5A), C6A(H6A), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C16A(H16A),
 C17A(H17A), C18A(H18A), C19A(H19A), C22A(H22A), C23A(H23A), C24A(H24A),
 C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A),
 C39A(H39A), C40A(H40A), C41A(H41A), C44A(H44A), C45A(H45A), C46A(H46A),
 C47A(H47A), C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A), C52A(H52A),
 C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A), C59A(H59A)
7.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C14A(H14D,H14E,H14F), C15A(H15D,
 H15E,H15F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 -1.0000 0.0000 0.0000 0.0311(2) Uani 1 2 d S U P . .
Ru2 Ru -1.01907(5) -0.06922(5) 0.22241(2) 0.03944(19) Uani 1 1 d . U . . .
Ru3 Ru -1.02765(5) -0.09888(5) 0.31747(2) 0.0416(2) Uani 1 1 d . U . . .
N2 N -0.9611(5) -0.1751(5) -0.0001(2) 0.0350(12) Uani 0.5 1 d . U P A 1
N3 N -0.8384(12) -0.5174(12) 0.0263(7) 0.055(3) Uani 0.5 1 d . U P A 1
N4 N -0.8241(5) 0.0379(5) 0.0003(2) 0.0371(13) Uani 0.5 1 d . U P A 1
N5 N -0.4898(11) 0.1725(12) -0.0260(6) 0.052(3) Uani 0.5 1 d . U P A 1
N6 N -0.8631(6) 0.0149(6) 0.2262(3) 0.0489(15) Uani 0.5 1 d . U P B 1
N7 N -0.8541(11) -0.0897(12) 0.3154(5) 0.049(3) Uani 0.5 1 d . U P B 1
N8 N -1.1054(6) 0.0841(5) 0.2263(3) 0.0466(14) Uani 0.5 1 d . U P B 1
N9 N -1.0422(11) 0.0725(10) 0.3158(5) 0.044(3) Uani 0.5 1 d . U P B 1
N10 N -1.1764(6) -0.1546(6) 0.2257(3) 0.0463(14) Uani 0.5 1 d . U P B 1
N11 N -1.2028(11) -0.1107(11) 0.3146(5) 0.046(3) Uani 0.5 1 d . U P B 1
N12 N -0.9325(6) -0.2256(6) 0.2262(3) 0.0526(16) Uani 0.5 1 d . U P B 1
N13 N -1.0149(12) -0.2719(11) 0.3150(5) 0.047(3) Uani 0.5 1 d . U P B 1
C2 C -1.0045(13) -0.2589(12) 0.0428(6) 0.040(3) Uani 0.5 1 d . U P A 1
H2 H -1.0607 -0.2368 0.0673 0.048 Uiso 0.5 1 calc R U P A 1
C3 C -0.9688(12) -0.3710(12) 0.0507(6) 0.040(3) Uani 0.5 1 d . U P A 1
H3 H -1.0036 -0.4247 0.0782 0.048 Uiso 0.5 1 calc R U P A 1
C4 C -0.8774(13) -0.4044(15) 0.0160(8) 0.038(3) Uani 0.5 1 d . U P A 1
C5 C -0.8418(13) -0.3233(14) -0.0269(6) 0.040(3) Uani 0.5 1 d . U P A 1
H5 H -0.7876 -0.3436 -0.0528 0.048 Uiso 0.5 1 calc R U P A 1
C6 C -0.8811(12) -0.2164(12) -0.0334(6) 0.036(3) Uani 0.5 1 d . U P A 1
H6 H -0.8509 -0.1654 -0.0634 0.044 Uiso 0.5 1 calc R U P A 1
C7 C -0.8705(17) -0.5982(15) 0.0757(8) 0.069(5) Uani 0.5 1 d . U P A 1
H7A H -0.9387 -0.6387 0.0692 0.103 Uiso 0.5 1 d R U P A 1
H7B H -0.8849 -0.5557 0.1061 0.103 Uiso 0.5 1 d R U P A 1
H7C H -0.8097 -0.6526 0.0847 0.103 Uiso 0.5 1 d R U P A 1
C8 C -0.751(3) -0.553(3) -0.0127(12) 0.087(11) Uani 0.5 1 d . U P A 1
H8A H -0.7496 -0.5407 -0.0527 0.131 Uiso 0.5 1 d R U P A 1
H8B H -0.7494 -0.6344 0.0006 0.131 Uiso 0.5 1 d R U P A 1
H8C H -0.6852 -0.5171 -0.0001 0.131 Uiso 0.5 1 d R U P A 1
C9 C -0.7507(12) 0.0113(13) -0.0422(6) 0.041(3) Uani 0.5 1 d . U P A 1
H9 H -0.7781 -0.0370 -0.0658 0.049 Uiso 0.5 1 calc R U P A 1
C10 C -0.6412(12) 0.0510(12) -0.0518(6) 0.042(3) Uani 0.5 1 d . U P A 1
H10 H -0.5964 0.0286 -0.0808 0.051 Uiso 0.5 1 calc R U P A 1
C11 C -0.5952(14) 0.1258(13) -0.0180(8) 0.041(3) Uani 0.5 1 d . U P A 1
C12 C -0.6699(13) 0.1502(14) 0.0257(7) 0.046(3) Uani 0.5 1 d . U P A 1
H12 H -0.6442 0.1968 0.0505 0.055 Uiso 0.5 1 calc R U P A 1
C13 C -0.7784(12) 0.1076(12) 0.0326(6) 0.037(3) Uani 0.5 1 d . U P A 1
H13 H -0.8241 0.1282 0.0618 0.044 Uiso 0.5 1 calc R U P A 1
C14 C -0.4175(14) 0.1576(17) -0.0764(7) 0.061(4) Uani 0.5 1 d . U P A 1
H14A H -0.3911 0.0793 -0.0732 0.092 Uiso 0.5 1 calc R U P A 1
H14B H -0.3527 0.2086 -0.0793 0.092 Uiso 0.5 1 calc R U P A 1
H14C H -0.4619 0.1754 -0.1090 0.092 Uiso 0.5 1 calc R U P A 1
C15 C -0.443(2) 0.249(2) 0.0125(10) 0.062(6) Uani 0.5 1 d . U P A 1
H15A H -0.4645 0.3271 0.0004 0.092 Uiso 0.5 1 calc R U P A 1
H15B H -0.3604 0.2429 0.0119 0.092 Uiso 0.5 1 calc R U P A 1
H15C H -0.4726 0.2242 0.0497 0.092 Uiso 0.5 1 calc R U P A 1
C16 C -0.8149(19) 0.0850(18) 0.1842(9) 0.048(5) Uani 0.5 1 d . U P B 1
H16 H -0.8579 0.1024 0.1526 0.058 Uiso 0.5 1 calc R U P B 1
C17 C -0.714(3) 0.133(4) 0.1820(15) 0.066(9) Uani 0.5 1 d . U P B 1
H17 H -0.6899 0.1891 0.1527 0.080 Uiso 0.5 1 calc R U P B 1
C18 C -0.6384(18) 0.092(2) 0.2287(9) 0.069(6) Uani 0.5 1 d . U P B 1
H18 H -0.5621 0.1149 0.2281 0.082 Uiso 0.5 1 calc R U P B 1
C19 C -0.6880(15) 0.0172(16) 0.2740(8) 0.061(5) Uani 0.5 1 d . U P B 1
H19 H -0.6456 -0.0041 0.3055 0.073 Uiso 0.5 1 calc R U P B 1
C20 C -0.7970(14) -0.0255(14) 0.2730(7) 0.048(3) Uani 0.5 1 d . U P B 1
C21 C -0.792(2) -0.157(2) 0.3568(9) 0.054(5) Uani 0.5 1 d . U P B 1
C22 C -0.8051(16) -0.136(2) 0.4121(8) 0.069(5) Uani 0.5 1 d . U P B 1
H22 H -0.8510 -0.0759 0.4209 0.082 Uiso 0.5 1 calc R U P B 1
C23 C -0.745(4) -0.211(4) 0.4567(19) 0.080(9) Uani 0.5 1 d . U P B 1
H23 H -0.7547 -0.2030 0.4941 0.096 Uiso 0.5 1 calc R U P B 1
C24 C -0.677(2) -0.293(2) 0.4396(11) 0.096(7) Uani 0.5 1 d . U P B 1
H24 H -0.6383 -0.3403 0.4671 0.115 Uiso 0.5 1 calc R U P B 1
C25 C -0.656(2) -0.313(2) 0.3841(10) 0.091(7) Uani 0.5 1 d . U P B 1
H25 H -0.6067 -0.3705 0.3753 0.109 Uiso 0.5 1 calc R U P B 1
C26 C -0.7136(19) -0.243(2) 0.3442(10) 0.076(6) Uani 0.5 1 d . U P B 1
H26 H -0.7009 -0.2531 0.3071 0.092 Uiso 0.5 1 calc R U P B 1
C27 C -1.1613(15) 0.1425(15) 0.1814(8) 0.044(4) Uani 0.5 1 d . U P B 1
H27 H -1.1659 0.1061 0.1500 0.053 Uiso 0.5 1 calc R U P B 1
C28 C -1.209(3) 0.246(2) 0.1792(12) 0.055(6) Uani 0.5 1 d . U P B 1
H28 H -1.2519 0.2790 0.1494 0.066 Uiso 0.5 1 calc R U P B 1
C29 C -1.189(2) 0.3064(17) 0.2272(9) 0.062(5) Uani 0.5 1 d . U P B 1
H29 H -1.2192 0.3801 0.2274 0.074 Uiso 0.5 1 calc R U P B 1
C30 C -1.1282(15) 0.2559(13) 0.2716(7) 0.050(4) Uani 0.5 1 d . U P B 1
H30 H -1.1119 0.2962 0.3005 0.060 Uiso 0.5 1 calc R U P B 1
C31 C -1.0893(14) 0.1368(13) 0.2721(7) 0.045(3) Uani 0.5 1 d . U P B 1
C32 C -0.9877(16) 0.1273(16) 0.3575(6) 0.049(4) Uani 0.5 1 d D U P B 1
C33 C -0.8917(17) 0.195(2) 0.3440(9) 0.076(6) Uani 0.5 1 d D U P B 1
H33 H -0.8644 0.2102 0.3071 0.092 Uiso 0.5 1 calc R U P B 1
C34 C -0.8365(19) 0.241(2) 0.3841(7) 0.086(7) Uani 0.5 1 d D U P B 1
H34 H -0.7739 0.2900 0.3747 0.103 Uiso 0.5 1 calc R U P B 1
C35 C -0.8749(18) 0.2138(19) 0.4378(8) 0.081(6) Uani 0.5 1 d D U P B 1
H35 H -0.8308 0.2388 0.4647 0.098 Uiso 0.5 1 calc R U P B 1
C36 C -0.9715(16) 0.1535(19) 0.4562(10) 0.054(3) Uani 0.5 1 d D U P B 1
H36 H -1.0000 0.1445 0.4929 0.065 Uiso 0.5 1 calc R U P B 1
C37 C -1.0234(18) 0.1062(17) 0.4134(6) 0.067(5) Uani 0.5 1 d D U P B 1
H37 H -1.0859 0.0575 0.4232 0.080 Uiso 0.5 1 calc R U P B 1
C38 C -1.2202(19) -0.2037(16) 0.1828(9) 0.052(5) Uani 0.5 1 d . U P B 1
H38 H -1.1723 -0.2034 0.1513 0.062 Uiso 0.5 1 calc R U P B 1
C39 C -1.327(3) -0.253(3) 0.1811(15) 0.061(7) Uani 0.5 1 d . U P B 1
H39 H -1.3471 -0.2911 0.1519 0.073 Uiso 0.5 1 calc R U P B 1
C40 C -1.4041(18) -0.2420(19) 0.2274(9) 0.062(5) Uani 0.5 1 d . U P B 1
H40 H -1.4798 -0.2666 0.2280 0.074 Uiso 0.5 1 calc R U P B 1
C41 C -1.3625(15) -0.1932(16) 0.2717(7) 0.057(4) Uani 0.5 1 d . U P B 1
H41 H -1.4100 -0.1889 0.3029 0.069 Uiso 0.5 1 calc R U P B 1
C42 C -1.2507(14) -0.1508(14) 0.2696(6) 0.046(3) Uani 0.5 1 d . U P B 1
C43 C -1.275(2) -0.065(2) 0.3538(10) 0.071(5) Uani 0.5 1 d . U P B 1
C44 C -1.2692(18) -0.117(2) 0.4119(9) 0.083(6) Uani 0.5 1 d . U P B 1
H44 H -1.2254 -0.1821 0.4225 0.100 Uiso 0.5 1 calc R U P B 1
C45 C -1.336(4) -0.061(4) 0.4531(19) 0.101(11) Uani 0.5 1 d . U P B 1
H45 H -1.3345 -0.0872 0.4911 0.121 Uiso 0.5 1 calc R U P B 1
C46 C -1.401(2) 0.035(3) 0.4314(13) 0.105(7) Uani 0.5 1 d . U P B 1
H46 H -1.4415 0.0723 0.4572 0.126 Uiso 0.5 1 calc R U P B 1
C47 C -1.411(2) 0.081(3) 0.3763(13) 0.112(8) Uani 0.5 1 d . U P B 1
H47 H -1.4591 0.1429 0.3658 0.135 Uiso 0.5 1 calc R U P B 1
C48 C -1.346(2) 0.032(3) 0.3370(12) 0.093(7) Uani 0.5 1 d . U P B 1
H48 H -1.3496 0.0618 0.2994 0.111 Uiso 0.5 1 calc R U P B 1
C49 C -0.8735(18) -0.258(2) 0.1821(10) 0.050(5) Uani 0.5 1 d . U P B 1
H49 H -0.8654 -0.2032 0.1502 0.060 Uiso 0.5 1 calc R U P B 1
C50 C -0.827(4) -0.358(3) 0.1805(14) 0.065(8) Uani 0.5 1 d . U P B 1
H50 H -0.7779 -0.3712 0.1510 0.078 Uiso 0.5 1 calc R U P B 1
C51 C -0.8555(16) -0.4533(15) 0.2281(7) 0.048(4) Uani 0.5 1 d . U P B 1
H51 H -0.8293 -0.5283 0.2279 0.057 Uiso 0.5 1 calc R U P B 1
C52 C -0.9213(18) -0.4239(15) 0.2712(7) 0.066(5) Uani 0.5 1 d . U P B 1
H52 H -0.9418 -0.4805 0.3010 0.080 Uiso 0.5 1 calc R U P B 1
C53 C -0.9583(14) -0.3120(14) 0.2721(7) 0.047(3) Uani 0.5 1 d . U P B 1
C54 C -1.082(2) -0.352(2) 0.3559(12) 0.061(5) Uani 0.5 1 d . U P B 1
C55 C -1.045(2) -0.3595(17) 0.4107(8) 0.077(5) Uani 0.5 1 d . U P B 1
H55 H -0.9820 -0.3199 0.4204 0.092 Uiso 0.5 1 calc R U P B 1
C56 C -1.123(3) -0.443(2) 0.4549(13) 0.072(6) Uani 0.5 1 d . U P B 1
H56 H -1.1032 -0.4594 0.4921 0.086 Uiso 0.5 1 calc R U P B 1
C57 C -1.210(3) -0.487(3) 0.4380(13) 0.114(9) Uani 0.5 1 d . U P B 1
H57 H -1.2607 -0.5254 0.4652 0.137 Uiso 0.5 1 calc R U P B 1
C58 C -1.240(2) -0.484(2) 0.3837(12) 0.099(7) Uani 0.5 1 d . U P B 1
H58 H -1.3035 -0.5253 0.3754 0.119 Uiso 0.5 1 calc R U P B 1
C59 C -1.171(2) -0.416(2) 0.3384(11) 0.089(7) Uani 0.5 1 d . U P B 1
H59 H -1.1856 -0.4149 0.3010 0.106 Uiso 0.5 1 calc R U P B 1
N2A N -0.9611(5) -0.1751(5) -0.0001(2) 0.0350(12) Uani 0.5 1 d . U P A 2
N3A N -0.8337(12) -0.4996(12) -0.0269(7) 0.058(3) Uani 0.5 1 d . U P A 2
N4A N -0.8241(5) 0.0379(5) 0.0003(2) 0.0371(13) Uani 0.5 1 d . U P A 2
N5A N -0.4938(11) 0.1567(12) 0.0258(6) 0.053(3) Uani 0.5 1 d . U P A 2
N6A N -0.8631(6) 0.0149(6) 0.2262(3) 0.0489(15) Uani 0.5 1 d . U P B 2
N7A N -0.9234(11) 0.0432(11) 0.3185(5) 0.042(3) Uani 0.5 1 d . U P B 2
N8A N -1.1054(6) 0.0841(5) 0.2263(3) 0.0466(14) Uani 0.5 1 d . U P B 2
N9A N -1.1670(10) 0.0069(11) 0.3186(5) 0.042(3) Uani 0.5 1 d . U P B 2
N10A N -1.1764(6) -0.1546(6) 0.2257(3) 0.0463(14) Uani 0.5 1 d . U P B 2
N11A N -1.1303(11) -0.2351(11) 0.3171(5) 0.046(3) Uani 0.5 1 d . U P B 2
N12A N -0.9325(6) -0.2256(6) 0.2262(3) 0.0526(16) Uani 0.5 1 d . U P B 2
N13A N -0.8868(12) -0.1996(12) 0.3182(5) 0.052(3) Uani 0.5 1 d . U P B 2
C2A C -1.0004(13) -0.2330(12) -0.0418(6) 0.042(3) Uani 0.5 1 d . U P A 2
H2A H -1.0578 -0.1988 -0.0642 0.050 Uiso 0.5 1 calc R U P A 2
C3A C -0.9582(12) -0.3388(12) -0.0514(6) 0.042(3) Uani 0.5 1 d . U P A 2
H3A H -0.9847 -0.3715 -0.0811 0.050 Uiso 0.5 1 calc R U P A 2
C4A C -0.8769(15) -0.3972(16) -0.0174(8) 0.045(3) Uani 0.5 1 d . U P A 2
C5A C -0.8452(14) -0.3406(14) 0.0261(7) 0.043(3) Uani 0.5 1 d . U P A 2
H5A H -0.7961 -0.3776 0.0524 0.051 Uiso 0.5 1 calc R U P A 2
C6A C -0.8837(12) -0.2336(12) 0.0314(6) 0.038(3) Uani 0.5 1 d . U P A 2
H6A H -0.8535 -0.1982 0.0594 0.045 Uiso 0.5 1 calc R U P A 2
C7A C -0.8604(15) -0.5515(16) -0.0763(8) 0.061(4) Uani 0.5 1 d . U P A 2
H7AA H -0.9400 -0.5407 -0.0843 0.092 Uiso 0.5 1 d R U P A 2
H7AB H -0.8435 -0.6326 -0.0697 0.092 Uiso 0.5 1 d R U P A 2
H7AC H -0.8141 -0.5153 -0.1076 0.092 Uiso 0.5 1 d R U P A 2
C8A C -0.752(2) -0.559(2) 0.0115(11) 0.056(6) Uani 0.5 1 d . U P A 2
H8AA H -0.7116 -0.5709 -0.0223 0.084 Uiso 0.5 1 d R U P A 2
H8AB H -0.7774 -0.6313 0.0317 0.084 Uiso 0.5 1 d R U P A 2
H8AC H -0.7024 -0.5217 0.0339 0.084 Uiso 0.5 1 d R U P A 2
C9A C -0.7731(12) 0.1248(12) -0.0315(6) 0.035(3) Uani 0.5 1 d . U P A 2
H9A H -0.8144 0.1622 -0.0609 0.042 Uiso 0.5 1 calc R U P A 2
C10A C -0.6668(13) 0.1657(12) -0.0258(7) 0.039(3) Uani 0.5 1 d . U P A 2
H10A H -0.6384 0.2280 -0.0507 0.047 Uiso 0.5 1 calc R U P A 2
C11A C -0.5992(15) 0.1141(14) 0.0177(8) 0.042(3) Uani 0.5 1 d . U P A 2
C12A C -0.6496(12) 0.0174(13) 0.0508(6) 0.042(3) Uani 0.5 1 d . U P A 2
H12A H -0.6088 -0.0248 0.0792 0.050 Uiso 0.5 1 calc R U P A 2
C13A C -0.7596(12) -0.0147(12) 0.0412(6) 0.039(3) Uani 0.5 1 d . U P A 2
H13A H -0.7914 -0.0773 0.0648 0.046 Uiso 0.5 1 calc R U P A 2
C14A C -0.4311(16) 0.1115(17) 0.0759(8) 0.068(5) Uani 0.5 1 d . U P A 2
H14D H -0.3924 0.0415 0.0702 0.102 Uiso 0.5 1 calc R U P A 2
H14E H -0.4841 0.0960 0.1073 0.102 Uiso 0.5 1 calc R U P A 2
H14F H -0.3758 0.1675 0.0828 0.102 Uiso 0.5 1 calc R U P A 2
C15A C -0.448(2) 0.254(2) -0.0133(9) 0.057(5) Uani 0.5 1 d . U P A 2
H15D H -0.4466 0.2356 -0.0505 0.086 Uiso 0.5 1 calc R U P A 2
H15E H -0.3709 0.2703 -0.0037 0.086 Uiso 0.5 1 calc R U P A 2
H15F H -0.4948 0.3209 -0.0114 0.086 Uiso 0.5 1 calc R U P A 2
C16A C -0.7866(18) 0.038(2) 0.1827(9) 0.055(6) Uani 0.5 1 d . U P B 2
H16A H -0.7979 0.0098 0.1497 0.065 Uiso 0.5 1 calc R U P B 2
C17A C -0.684(2) 0.111(3) 0.1881(14) 0.057(7) Uani 0.5 1 d . U P B 2
H17A H -0.6250 0.1157 0.1611 0.068 Uiso 0.5 1 calc R U P B 2
C18A C -0.676(2) 0.169(3) 0.2313(10) 0.100(10) Uani 0.5 1 d . U P B 2
H18A H -0.6171 0.2210 0.2318 0.120 Uiso 0.5 1 calc R U P B 2
C19A C -0.7560(16) 0.1509(17) 0.2752(7) 0.065(5) Uani 0.5 1 d . U P B 2
H19A H -0.7491 0.1906 0.3053 0.078 Uiso 0.5 1 calc R U P B 2
C20A C -0.8490(14) 0.0723(14) 0.2749(6) 0.048(3) Uani 0.5 1 d . U P B 2
C21A C -0.9343(19) 0.1115(16) 0.3613(7) 0.056(5) Uani 0.5 1 d D U P B 2
C22A C -0.9130(18) 0.0738(17) 0.4164(6) 0.068(5) Uani 0.5 1 d D U P B 2
H22A H -0.8824 0.0007 0.4268 0.081 Uiso 0.5 1 calc R U P B 2
C23A C -0.9368(17) 0.1443(17) 0.4567(10) 0.054(3) Uani 0.5 1 d D U P B 2
H23A H -0.9162 0.1203 0.4932 0.065 Uiso 0.5 1 calc R U P B 2
C24A C -0.989(2) 0.2473(17) 0.4435(7) 0.081(6) Uani 0.5 1 d D U P B 2
H24A H -1.0096 0.2909 0.4714 0.097 Uiso 0.5 1 calc R U P B 2
C25A C -1.013(2) 0.2865(18) 0.3902(6) 0.086(7) Uani 0.5 1 d D U P B 2
H25A H -1.0499 0.3565 0.3806 0.104 Uiso 0.5 1 calc R U P B 2
C26A C -0.980(2) 0.2210(15) 0.3504(8) 0.071(5) Uani 0.5 1 d D U P B 2
H26A H -0.9885 0.2524 0.3133 0.085 Uiso 0.5 1 calc R U P B 2
C27A C -1.1081(19) 0.1751(16) 0.1852(8) 0.054(5) Uani 0.5 1 d . U P B 2
H27A H -1.0618 0.1735 0.1533 0.065 Uiso 0.5 1 calc R U P B 2
C28A C -1.178(3) 0.273(2) 0.1884(12) 0.064(8) Uani 0.5 1 d . U P B 2
H28A H -1.1681 0.3381 0.1620 0.076 Uiso 0.5 1 calc R U P B 2
C29A C -1.261(2) 0.271(2) 0.2306(9) 0.080(7) Uani 0.5 1 d . U P B 2
H29A H -1.3200 0.3251 0.2286 0.096 Uiso 0.5 1 calc R U P B 2
C30A C -1.2515(18) 0.1863(17) 0.2754(8) 0.072(6) Uani 0.5 1 d . U P B 2
H30A H -1.2948 0.1921 0.3078 0.087 Uiso 0.5 1 calc R U P B 2
C31A C -1.1792(14) 0.0912(14) 0.2741(6) 0.047(3) Uani 0.5 1 d . U P B 2
C32A C -1.2551(17) -0.0139(18) 0.3613(8) 0.051(4) Uani 0.5 1 d . U P B 2
C33A C -1.2302(17) -0.0094(19) 0.4151(7) 0.066(5) Uani 0.5 1 d . U P B 2
H33A H -1.1563 0.0089 0.4238 0.079 Uiso 0.5 1 calc R U P B 2
C34A C -1.315(4) -0.032(3) 0.4572(13) 0.074(8) Uani 0.5 1 d . U P B 2
H34A H -1.3002 -0.0201 0.4932 0.089 Uiso 0.5 1 calc R U P B 2
C35A C -1.421(2) -0.072(2) 0.4457(8) 0.072(6) Uani 0.5 1 d . U P B 2
H35A H -1.4764 -0.0936 0.4739 0.087 Uiso 0.5 1 calc R U P B 2
C36A C -1.4432(18) -0.079(2) 0.3884(9) 0.089(7) Uani 0.5 1 d . U P B 2
H36A H -1.5145 -0.1039 0.3791 0.107 Uiso 0.5 1 calc R U P B 2
C37A C -1.3621(19) -0.051(2) 0.3487(9) 0.078(7) Uani 0.5 1 d . U P B 2
H37A H -1.3776 -0.0559 0.3119 0.094 Uiso 0.5 1 calc R U P B 2
C38A C -1.2420(17) -0.1478(18) 0.1830(8) 0.052(5) Uani 0.5 1 d . U P B 2
H38A H -1.2220 -0.0986 0.1504 0.062 Uiso 0.5 1 calc R U P B 2
C39A C -1.343(3) -0.214(3) 0.1859(15) 0.070(10) Uani 0.5 1 d . U P B 2
H39A H -1.3972 -0.2001 0.1584 0.084 Uiso 0.5 1 calc R U P B 2
C40A C -1.361(2) -0.302(2) 0.2306(10) 0.079(7) Uani 0.5 1 d . U P B 2
H40A H -1.4229 -0.3509 0.2315 0.095 Uiso 0.5 1 calc R U P B 2
C41A C -1.2873(16) -0.3160(17) 0.2732(8) 0.067(5) Uani 0.5 1 d . U P B 2
H41A H -1.2975 -0.3773 0.3020 0.080 Uiso 0.5 1 calc R U P B 2
C42A C -1.1960(14) -0.2386(15) 0.2739(6) 0.049(4) Uani 0.5 1 d . U P B 2
C43A C -1.125(2) -0.335(2) 0.3593(10) 0.061(5) Uani 0.5 1 d . U P B 2
C44A C -1.159(3) -0.3282(18) 0.4124(9) 0.093(7) Uani 0.5 1 d . U P B 2
H44A H -1.1942 -0.2610 0.4203 0.111 Uiso 0.5 1 calc R U P B 2
C45A C -1.144(4) -0.409(3) 0.4517(16) 0.115(11) Uani 0.5 1 d . U P B 2
H45A H -1.1671 -0.4011 0.4881 0.138 Uiso 0.5 1 calc R U P B 2
C46A C -1.086(3) -0.521(2) 0.4386(10) 0.099(7) Uani 0.5 1 d . U P B 2
H46A H -1.0714 -0.5801 0.4674 0.118 Uiso 0.5 1 calc R U P B 2
C47A C -1.055(2) -0.5329(18) 0.3855(10) 0.098(7) Uani 0.5 1 d . U P B 2
H47A H -1.0245 -0.6005 0.3753 0.117 Uiso 0.5 1 calc R U P B 2
C48A C -1.0746(19) -0.4308(17) 0.3468(8) 0.068(5) Uani 0.5 1 d . U P B 2
H48A H -1.0503 -0.4312 0.3099 0.081 Uiso 0.5 1 calc R U P B 2
C49A C -0.918(2) -0.2880(17) 0.1852(10) 0.059(6) Uani 0.5 1 d . U P B 2
H49A H -0.9570 -0.2668 0.1525 0.071 Uiso 0.5 1 calc R U P B 2
C50A C -0.844(3) -0.388(2) 0.1896(13) 0.062(8) Uani 0.5 1 d . U P B 2
H50A H -0.8405 -0.4341 0.1615 0.074 Uiso 0.5 1 calc R U P B 2
C51A C -0.782(2) -0.4128(18) 0.2321(8) 0.070(5) Uani 0.5 1 d . U P B 2
H51A H -0.7337 -0.4763 0.2346 0.083 Uiso 0.5 1 calc R U P B 2
C52A C -0.7877(18) -0.3493(17) 0.2724(8) 0.070(5) Uani 0.5 1 d . U P B 2
H52A H -0.7390 -0.3669 0.3019 0.084 Uiso 0.5 1 calc R U P B 2
C53A C -0.8631(15) -0.2567(14) 0.2729(6) 0.048(3) Uani 0.5 1 d . U P B 2
C54A C -0.806(2) -0.2051(18) 0.3614(9) 0.053(5) Uani 0.5 1 d . U P B 2
C55A C -0.6982(18) -0.162(2) 0.3482(8) 0.066(5) Uani 0.5 1 d . U P B 2
H55A H -0.6768 -0.1351 0.3112 0.080 Uiso 0.5 1 calc R U P B 2
C56A C -0.6191(18) -0.1573(19) 0.3905(8) 0.075(5) Uani 0.5 1 d . U P B 2
H56A H -0.5443 -0.1319 0.3820 0.089 Uiso 0.5 1 calc R U P B 2
C57A C -0.657(2) -0.192(2) 0.4447(8) 0.083(6) Uani 0.5 1 d . U P B 2
H57A H -0.6118 -0.1809 0.4741 0.100 Uiso 0.5 1 calc R U P B 2
C58A C -0.762(5) -0.243(4) 0.4548(18) 0.089(12) Uani 0.5 1 d . U P B 2
H58A H -0.7817 -0.2773 0.4911 0.107 Uiso 0.5 1 calc R U P B 2
C59A C -0.8410(18) -0.2470(18) 0.4150(7) 0.067(5) Uani 0.5 1 d . U P B 2
H59A H -0.9144 -0.2763 0.4237 0.080 Uiso 0.5 1 calc R U P B 2
P1 P -0.4886(3) 0.5431(3) -0.13563(15) 0.0799(8) Uani 0.621(12) 1 d . U P C 1
F1 F -0.3533(12) 0.5540(16) -0.1401(8) 0.143(6) Uani 0.621(12) 1 d . U P C 1
F2 F -0.6222(12) 0.5413(15) -0.1359(8) 0.136(5) Uani 0.621(12) 1 d . U P C 1
F3 F -0.5001(13) 0.6746(11) -0.1533(8) 0.145(6) Uani 0.621(12) 1 d . U P C 1
F4 F -0.511(2) 0.4131(15) -0.1176(10) 0.179(7) Uani 0.621(12) 1 d . U P C 1
F5 F -0.4900(17) 0.5206(17) -0.0700(7) 0.161(6) Uani 0.621(12) 1 d . U P C 1
F6 F -0.488(2) 0.5505(19) -0.2005(8) 0.173(6) Uani 0.621(12) 1 d . U P C 1
P1A P -0.4886(3) 0.5431(3) -0.13563(15) 0.0799(8) Uani 0.379(12) 1 d . U P C 2
F1A F -0.585(3) 0.548(3) -0.1792(14) 0.158(9) Uani 0.379(12) 1 d . U P C 2
F2A F -0.385(2) 0.494(2) -0.0991(12) 0.131(7) Uani 0.379(12) 1 d . U P C 2
F3A F -0.585(2) 0.561(3) -0.0922(13) 0.156(9) Uani 0.379(12) 1 d . U P C 2
F4A F -0.394(3) 0.568(2) -0.1827(12) 0.139(7) Uani 0.379(12) 1 d . U P C 2
F5A F -0.466(2) 0.425(2) -0.1588(13) 0.126(7) Uani 0.379(12) 1 d . U P C 2
F6A F -0.450(2) 0.651(2) -0.1059(11) 0.126(7) Uani 0.379(12) 1 d . U P C 2
N1 N -1.0113(5) -0.0412(5) 0.1329(2) 0.0343(12) Uani 1 1 d . U . . .
C1 C -1.0064(5) -0.0263(5) 0.0865(3) 0.0209(12) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.101(6) . y
Ru1 N2 2.101(6) 2_355 y
Ru1 N4 2.104(6) . y
Ru1 N4 2.104(6) 2_355 y
Ru1 N2A 2.101(6) 2_355 y
Ru1 N4A 2.104(6) 2_355 y
Ru1 C1 2.076(6) 2_355 y
Ru1 C1 2.076(6) . y
Ru2 Ru3 2.2804(12) . y
Ru2 N6 2.087(7) . y
Ru2 N8 2.068(6) . y
Ru2 N10 2.090(7) . y
Ru2 N12 2.080(7) . y
Ru2 N1 2.148(6) . y
Ru3 N7 2.028(13) . y
Ru3 N9 2.011(12) . y
Ru3 N11 2.055(13) . y
Ru3 N13 2.044(13) . y
Ru3 N7A 2.073(12) . y
Ru3 N9A 2.042(12) . y
Ru3 N11A 2.003(13) . y
Ru3 N13A 2.018(13) . y
N2 C2 1.401(15) . ?
N2 C6 1.347(15) . ?
N3 C4 1.39(2) . ?
N3 C7 1.45(2) . ?
N3 C8 1.47(3) . ?
N4 C9 1.387(15) . ?
N4 C13 1.341(15) . ?
N5 C11 1.34(2) . ?
N5 C14 1.49(2) . ?
N5 C15 1.51(3) . ?
N6 C16 1.32(2) . ?
N6 C20 1.420(17) . ?
N7 C20 1.337(19) . ?
N7 C21 1.40(2) . ?
N8 C27 1.381(18) . ?
N8 C31 1.370(16) . ?
N9 C31 1.341(19) . ?
N9 C32 1.45(2) . ?
N10 C38 1.38(2) . ?
N10 C42 1.355(16) . ?
N11 C42 1.389(19) . ?
N11 C43 1.41(2) . ?
N12 C49 1.35(2) . ?
N12 C53 1.412(17) . ?
N13 C53 1.354(19) . ?
N13 C54 1.46(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.42(2) . ?
C4 C5 1.35(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.32(2) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9604 . ?
C7 H7B 0.9606 . ?
C7 H7C 0.9599 . ?
C8 H8A 0.9603 . ?
C8 H8B 0.9601 . ?
C8 H8C 0.9601 . ?
C9 H9 0.9300 . ?
C9 C10 1.36(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.41(2) . ?
C11 C12 1.41(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.36(2) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.31(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.48(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.41(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.37(2) . ?
C21 C22 1.40(3) . ?
C21 C26 1.43(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.48(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.34(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.42(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.36(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.33(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.47(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.46(2) . ?
C32 C33 1.380(15) . ?
C32 C37 1.390(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.364(15) . ?
C34 H34 0.9300 . ?
C34 C35 1.354(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.360(16) . ?
C36 H36 0.9300 . ?
C36 C37 1.407(15) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.38(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.44(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.39(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.40(2) . ?
C43 C44 1.45(3) . ?
C43 C48 1.42(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.47(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.40(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.37(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.38(3) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.30(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.51(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.36(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.38(2) . ?
C54 C55 1.41(3) . ?
C54 C59 1.40(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.60(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.26(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.37(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.47(3) . ?
C59 H59 0.9300 . ?
N3A C4A 1.35(2) . ?
N3A C7A 1.47(2) . ?
N3A C8A 1.45(3) . ?
N5A C11A 1.36(2) . ?
N5A C14A 1.47(2) . ?
N5A C15A 1.46(3) . ?
N7A C20A 1.348(18) . ?
N7A C21A 1.41(2) . ?
N9A C31A 1.361(19) . ?
N9A C32A 1.43(2) . ?
N11A C42A 1.330(19) . ?
N11A C43A 1.44(3) . ?
N13A C53A 1.389(19) . ?
N13A C54A 1.44(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.381(19) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.39(2) . ?
C4A C5A 1.39(2) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.35(2) . ?
C6A H6A 0.9300 . ?
C7A H7AA 0.9604 . ?
C7A H7AB 0.9602 . ?
C7A H7AC 0.9608 . ?
C8A H8AA 0.9602 . ?
C8A H8AB 0.9602 . ?
C8A H8AC 0.9600 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.353(19) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.40(2) . ?
C11A C12A 1.41(2) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.378(19) . ?
C13A H13A 0.9300 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.49(4) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.34(4) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.38(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.43(2) . ?
C21A C22A 1.376(15) . ?
C21A C26A 1.377(15) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.392(15) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.352(16) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.345(15) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.364(14) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.41(3) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.38(4) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.37(3) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.40(2) . ?
C32A C33A 1.36(2) . ?
C32A C37A 1.38(3) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.39(4) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.38(4) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.44(3) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.33(3) . ?
C37A H37A 0.9300 . ?
C38A H38A 0.9300 . ?
C38A C39A 1.42(3) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.38(4) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.36(3) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.41(2) . ?
C43A C44A 1.35(3) . ?
C43A C48A 1.33(4) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.25(3) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.54(4) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.35(3) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.43(3) . ?
C48A H48A 0.9300 . ?
C49A H49A 0.9300 . ?
C49A C50A 1.45(4) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.27(4) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.32(3) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.39(2) . ?
C54A C55A 1.36(3) . ?
C54A C59A 1.37(3) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.41(3) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.37(3) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.37(6) . ?
C58A H58A 0.9300 . ?
C58A C59A 1.36(4) . ?
C59A H59A 0.9300 . ?
P1 F1 1.583(15) . ?
P1 F2 1.560(14) . ?
P1 F3 1.544(13) . ?
P1 F4 1.543(17) . ?
P1 F5 1.575(17) . ?
P1 F6 1.564(18) . ?
N1 C1 1.112(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N2 180.0 . 2_355 y
N2 Ru1 N4 90.1(2) . . y
N2 Ru1 N4 89.9(2) 2_355 . y
N2 Ru1 N4 89.9(2) . 2_355 y
N2 Ru1 N4 90.1(2) 2_355 2_355 y
N4 Ru1 N4 180.0 2_355 . y
N2A Ru1 N4A 90.1(2) 2_355 2_355 y
C1 Ru1 N2 89.8(2) 2_355 . y
C1 Ru1 N2 89.8(2) . 2_355 y
C1 Ru1 N2 90.2(2) 2_355 2_355 y
C1 Ru1 N2 90.2(2) . . y
C1 Ru1 N4 90.4(2) 2_355 . y
C1 Ru1 N4 89.6(2) 2_355 2_355 y
C1 Ru1 N4 90.4(2) . 2_355 y
C1 Ru1 N4 89.6(2) . . y
C1 Ru1 N2A 90.2(2) 2_355 2_355 y
C1 Ru1 N2A 89.8(2) . 2_355 y
C1 Ru1 N4A 90.4(2) . 2_355 y
C1 Ru1 N4A 89.6(2) 2_355 2_355 y
C1 Ru1 C1 180.0 2_355 . y
N6 Ru2 Ru3 87.81(18) . . y
N6 Ru2 N10 175.3(2) . . y
N6 Ru2 N1 92.3(2) . . y
N8 Ru2 Ru3 87.32(18) . . y
N8 Ru2 N6 90.0(3) . . y
N8 Ru2 N10 89.4(3) . . y
N8 Ru2 N12 174.9(2) . . y
N8 Ru2 N1 92.6(2) . . y
N10 Ru2 Ru3 87.54(17) . . y
N10 Ru2 N1 92.4(2) . . y
N12 Ru2 Ru3 87.60(18) . . y
N12 Ru2 N6 89.7(3) . . y
N12 Ru2 N10 90.5(3) . . y
N12 Ru2 N1 92.5(2) . . y
N1 Ru2 Ru3 179.91(17) . . y
N7 Ru3 Ru2 88.3(4) . . y
N7 Ru3 N11 176.4(5) . . y
N7 Ru3 N13 89.0(6) . . y
N9 Ru3 Ru2 88.8(3) . . y
N9 Ru3 N7 91.7(6) . . y
N9 Ru3 N11 89.6(5) . . y
N9 Ru3 N13 177.1(5) . . y
N11 Ru3 Ru2 88.4(3) . . y
N13 Ru3 Ru2 88.4(4) . . y
N13 Ru3 N11 89.5(5) . . y
N7A Ru3 Ru2 90.5(3) . . y
N9A Ru3 Ru2 91.0(3) . . y
N9A Ru3 N7A 88.7(5) . . y
N11A Ru3 Ru2 90.0(3) . . y
N11A Ru3 N7A 179.1(5) . . y
N11A Ru3 N9A 90.5(5) . . y
N11A Ru3 N13A 91.4(6) . . y
N13A Ru3 Ru2 90.2(4) . . y
N13A Ru3 N7A 89.4(6) . . y
N13A Ru3 N9A 177.8(5) . . y
C2 N2 Ru1 120.3(7) . . ?
C6 N2 Ru1 125.5(7) . . ?
C6 N2 C2 113.3(9) . . ?
C4 N3 C7 124.2(15) . . ?
C4 N3 C8 117.4(19) . . ?
C7 N3 C8 118.2(18) . . ?
C9 N4 Ru1 120.0(7) . . ?
C13 N4 Ru1 124.3(7) . . ?
C13 N4 C9 114.3(10) . . ?
C11 N5 C14 120.7(15) . . ?
C11 N5 C15 122.3(16) . . ?
C14 N5 C15 116.8(15) . . ?
C16 N6 Ru2 124.1(12) . . ?
C16 N6 C20 118.9(14) . . ?
C20 N6 Ru2 115.7(7) . . ?
C20 N7 Ru3 120.7(11) . . ?
C20 N7 C21 119.1(15) . . ?
C21 N7 Ru3 120.0(12) . . ?
C27 N8 Ru2 122.4(9) . . ?
C31 N8 Ru2 117.1(8) . . ?
C31 N8 C27 119.6(11) . . ?
C31 N9 Ru3 119.5(10) . . ?
C31 N9 C32 120.3(13) . . ?
C32 N9 Ru3 119.7(11) . . ?
C38 N10 Ru2 125.2(10) . . ?
C42 N10 Ru2 119.6(8) . . ?
C42 N10 C38 114.6(13) . . ?
C42 N11 Ru3 119.5(10) . . ?
C42 N11 C43 119.3(15) . . ?
C43 N11 Ru3 120.7(12) . . ?
C49 N12 Ru2 122.9(12) . . ?
C49 N12 C53 117.5(13) . . ?
C53 N12 Ru2 117.9(8) . . ?
C53 N13 Ru3 120.9(10) . . ?
C53 N13 C54 119.7(16) . . ?
C54 N13 Ru3 118.9(13) . . ?
N2 C2 H2 118.2 . . ?
C3 C2 N2 123.7(13) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(14) . . ?
C4 C3 H3 120.5 . . ?
N3 C4 C3 118.1(15) . . ?
C5 C4 N3 126.0(16) . . ?
C5 C4 C3 115.7(14) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.5(15) . . ?
C6 C5 H5 118.7 . . ?
N2 C6 H6 117.2 . . ?
C5 C6 N2 125.5(13) . . ?
C5 C6 H6 117.2 . . ?
N3 C7 H7A 109.6 . . ?
N3 C7 H7B 108.5 . . ?
N3 C7 H7C 110.3 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.4 . . ?
N3 C8 H8A 128.6 . . ?
N3 C8 H8B 99.5 . . ?
N3 C8 H8C 99.0 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9 117.8 . . ?
C10 C9 N4 124.4(14) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(15) . . ?
C11 C10 H10 119.7 . . ?
N5 C11 C10 124.2(16) . . ?
N5 C11 C12 121.4(16) . . ?
C12 C11 C10 114.4(14) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(15) . . ?
C13 C12 H12 119.1 . . ?
N4 C13 C12 124.5(14) . . ?
N4 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16 116.3 . . ?
C17 C16 N6 127(3) . . ?
C17 C16 H16 116.3 . . ?
C16 C17 H17 121.8 . . ?
C16 C17 C18 116(3) . . ?
C18 C17 H17 121.8 . . ?
C17 C18 H18 121.6 . . ?
C19 C18 C17 117(2) . . ?
C19 C18 H18 121.6 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(17) . . ?
C20 C19 H19 118.9 . . ?
N7 C20 N6 115.3(13) . . ?
N7 C20 C19 126.2(16) . . ?
C19 C20 N6 117.8(14) . . ?
N7 C21 C22 119(2) . . ?
N7 C21 C26 122(2) . . ?
C22 C21 C26 119(2) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 120(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 122.2 . . ?
C24 C23 C22 116(4) . . ?
C24 C23 H23 122.2 . . ?
C23 C24 H24 116.7 . . ?
C23 C24 C25 127(3) . . ?
C25 C24 H24 116.7 . . ?
C24 C25 H25 121.9 . . ?
C26 C25 C24 116(2) . . ?
C26 C25 H25 121.9 . . ?
C21 C26 H26 118.6 . . ?
C25 C26 C21 123(2) . . ?
C25 C26 H26 118.6 . . ?
N8 C27 H27 117.2 . . ?
C28 C27 N8 125.5(19) . . ?
C28 C27 H27 117.2 . . ?
C27 C28 H28 122.2 . . ?
C27 C28 C29 116(2) . . ?
C29 C28 H28 122.2 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(19) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.2(15) . . ?
C31 C30 H30 120.9 . . ?
N8 C31 C30 119.1(13) . . ?
N9 C31 N8 116.7(12) . . ?
N9 C31 C30 124.2(14) . . ?
C33 C32 N9 120.9(14) . . ?
C33 C32 C37 117.1(17) . . ?
C37 C32 N9 121.8(15) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(18) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.4(19) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 116.7 . . ?
C34 C35 C36 127(2) . . ?
C36 C35 H35 116.7 . . ?
C35 C36 H36 123.9 . . ?
C35 C36 C37 112(2) . . ?
C37 C36 H36 123.9 . . ?
C32 C37 C36 124.5(18) . . ?
C32 C37 H37 117.7 . . ?
C36 C37 H37 117.7 . . ?
N10 C38 H38 116.1 . . ?
C39 C38 N10 128(2) . . ?
C39 C38 H38 116.1 . . ?
C38 C39 H39 122.3 . . ?
C38 C39 C40 115(3) . . ?
C40 C39 H39 122.3 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118(2) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(17) . . ?
C42 C41 H41 119.5 . . ?
N10 C42 N11 114.1(13) . . ?
N10 C42 C41 123.0(14) . . ?
N11 C42 C41 122.7(14) . . ?
N11 C43 C44 118(2) . . ?
N11 C43 C48 121(2) . . ?
C48 C43 C44 122(2) . . ?
C43 C44 H44 121.4 . . ?
C43 C44 C45 117(3) . . ?
C45 C44 H44 121.4 . . ?
C44 C45 H45 122.1 . . ?
C46 C45 C44 116(4) . . ?
C46 C45 H45 122.1 . . ?
C45 C46 H46 116.3 . . ?
C47 C46 C45 127(3) . . ?
C47 C46 H46 116.3 . . ?
C46 C47 H47 121.1 . . ?
C46 C47 C48 118(3) . . ?
C48 C47 H47 121.1 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120(3) . . ?
C47 C48 H48 119.9 . . ?
N12 C49 H49 117.2 . . ?
C50 C49 N12 126(2) . . ?
C50 C49 H49 117.2 . . ?
C49 C50 H50 121.1 . . ?
C49 C50 C51 118(3) . . ?
C51 C50 H50 121.1 . . ?
C50 C51 H51 121.6 . . ?
C52 C51 C50 117(2) . . ?
C52 C51 H51 121.6 . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.7(17) . . ?
C53 C52 H52 119.1 . . ?
N13 C53 N12 113.7(13) . . ?
N13 C53 C52 126.2(15) . . ?
C52 C53 N12 120.1(14) . . ?
C55 C54 N13 114(3) . . ?
C59 C54 N13 120(2) . . ?
C59 C54 C55 126(2) . . ?
C54 C55 H55 123.3 . . ?
C54 C55 C56 113(2) . . ?
C56 C55 H55 123.3 . . ?
C55 C56 H56 120.9 . . ?
C57 C56 C55 118(3) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 H57 116.6 . . ?
C56 C57 C58 127(3) . . ?
C58 C57 H57 116.6 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 120(3) . . ?
C59 C58 H58 120.1 . . ?
C54 C59 C58 115(2) . . ?
C54 C59 H59 122.4 . . ?
C58 C59 H59 122.4 . . ?
C4A N3A C7A 122.6(16) . . ?
C4A N3A C8A 119.0(17) . . ?
C8A N3A C7A 118.2(16) . . ?
C11A N5A C14A 120.4(15) . . ?
C11A N5A C15A 119.4(17) . . ?
C15A N5A C14A 120.1(16) . . ?
C20A N7A Ru3 117.6(10) . . ?
C20A N7A C21A 120.7(14) . . ?
C21A N7A Ru3 121.5(11) . . ?
C31A N9A Ru3 117.7(10) . . ?
C31A N9A C32A 120.6(14) . . ?
C32A N9A Ru3 121.4(10) . . ?
C42A N11A Ru3 119.3(10) . . ?
C42A N11A C43A 118.8(15) . . ?
C43A N11A Ru3 121.5(12) . . ?
C53A N13A Ru3 118.6(11) . . ?
C53A N13A C54A 119.3(15) . . ?
C54A N13A Ru3 121.8(12) . . ?
C3A C2A H2A 118.4 . . ?
C2A C3A H3A 119.4 . . ?
C2A C3A C4A 121.1(15) . . ?
C4A C3A H3A 119.4 . . ?
N3A C4A C3A 121.7(17) . . ?
N3A C4A C5A 124.1(17) . . ?
C5A C4A C3A 114.3(14) . . ?
C4A C5A H5A 119.0 . . ?
C6A C5A C4A 122.0(15) . . ?
C6A C5A H5A 119.0 . . ?
C5A C6A H6A 117.4 . . ?
N3A C7A H7AA 110.2 . . ?
N3A C7A H7AB 109.4 . . ?
N3A C7A H7AC 109.0 . . ?
H7AA C7A H7AB 109.4 . . ?
H7AA C7A H7AC 109.4 . . ?
H7AB C7A H7AC 109.4 . . ?
N3A C8A H8AA 83.3 . . ?
N3A C8A H8AB 115.5 . . ?
N3A C8A H8AC 125.4 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C10A C9A H9A 116.6 . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0(15) . . ?
C11A C10A H10A 120.0 . . ?
N5A C11A C10A 121.3(16) . . ?
N5A C11A C12A 124.3(16) . . ?
C10A C11A C12A 114.5(14) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A C11A 119.8(14) . . ?
C13A C12A H12A 120.1 . . ?
C12A C13A H13A 117.6 . . ?
N5A C14A H14D 109.5 . . ?
N5A C14A H14E 109.5 . . ?
N5A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N5A C15A H15D 109.5 . . ?
N5A C15A H15E 109.5 . . ?
N5A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17A C16A H16A 120.2 . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A C16A 121(3) . . ?
C18A C17A H17A 119.6 . . ?
C17A C18A H18A 119.9 . . ?
C17A C18A C19A 120(2) . . ?
C19A C18A H18A 119.9 . . ?
C18A C19A H19A 119.6 . . ?
C18A C19A C20A 120.8(17) . . ?
C20A C19A H19A 119.6 . . ?
N7A C20A C19A 123.6(15) . . ?
C22A C21A N7A 124.7(15) . . ?
C22A C21A C26A 115.1(17) . . ?
C26A C21A N7A 119.9(14) . . ?
C21A C22A H22A 119.8 . . ?
C21A C22A C23A 120.5(19) . . ?
C23A C22A H22A 119.8 . . ?
C22A C23A H23A 119.5 . . ?
C24A C23A C22A 121(2) . . ?
C24A C23A H23A 119.5 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0(19) . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.9 . . ?
C24A C25A C26A 118.3(19) . . ?
C26A C25A H25A 120.9 . . ?
C21A C26A H26A 117.7 . . ?
C25A C26A C21A 124.7(18) . . ?
C25A C26A H26A 117.7 . . ?
C28A C27A H27A 118.5 . . ?
C27A C28A H28A 119.8 . . ?
C29A C28A C27A 120(3) . . ?
C29A C28A H28A 119.8 . . ?
C28A C29A H29A 121.9 . . ?
C30A C29A C28A 116(2) . . ?
C30A C29A H29A 121.9 . . ?
C29A C30A H30A 118.8 . . ?
C29A C30A C31A 122.4(18) . . ?
C31A C30A H30A 118.8 . . ?
N9A C31A C30A 123.3(15) . . ?
C33A C32A N9A 119.8(18) . . ?
C33A C32A C37A 120.0(18) . . ?
C37A C32A N9A 119.8(17) . . ?
C32A C33A H33A 119.9 . . ?
C32A C33A C34A 120(2) . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A H34A 119.8 . . ?
C35A C34A C33A 120(3) . . ?
C35A C34A H34A 119.8 . . ?
C34A C35A H35A 121.2 . . ?
C34A C35A C36A 118(2) . . ?
C36A C35A H35A 121.2 . . ?
C35A C36A H36A 119.8 . . ?
C37A C36A C35A 120(2) . . ?
C37A C36A H36A 119.8 . . ?
C32A C37A H37A 119.4 . . ?
C36A C37A C32A 121(2) . . ?
C36A C37A H37A 119.4 . . ?
C39A C38A H38A 119.6 . . ?
C38A C39A H39A 120.8 . . ?
C40A C39A C38A 118(3) . . ?
C40A C39A H39A 120.8 . . ?
C39A C40A H40A 119.6 . . ?
C41A C40A C39A 121(2) . . ?
C41A C40A H40A 119.6 . . ?
C40A C41A H41A 119.8 . . ?
C40A C41A C42A 120.3(18) . . ?
C42A C41A H41A 119.8 . . ?
N11A C42A C41A 124.7(15) . . ?
C44A C43A N11A 120(2) . . ?
C48A C43A N11A 119(2) . . ?
C48A C43A C44A 120(2) . . ?
C43A C44A H44A 118.7 . . ?
C45A C44A C43A 123(3) . . ?
C45A C44A H44A 118.7 . . ?
C44A C45A H45A 120.7 . . ?
C44A C45A C46A 119(3) . . ?
C46A C45A H45A 120.7 . . ?
C45A C46A H46A 119.7 . . ?
C47A C46A C45A 121(2) . . ?
C47A C46A H46A 119.7 . . ?
C46A C47A H47A 123.6 . . ?
C46A C47A C48A 113(2) . . ?
C48A C47A H47A 123.6 . . ?
C43A C48A C47A 125(2) . . ?
C43A C48A H48A 117.4 . . ?
C47A C48A H48A 117.4 . . ?
C50A C49A H49A 118.9 . . ?
C49A C50A H50A 120.2 . . ?
C51A C50A C49A 120(3) . . ?
C51A C50A H50A 120.2 . . ?
C50A C51A H51A 119.7 . . ?
C50A C51A C52A 121(2) . . ?
C52A C51A H51A 119.7 . . ?
C51A C52A H52A 118.5 . . ?
C51A C52A C53A 123.0(19) . . ?
C53A C52A H52A 118.5 . . ?
N13A C53A C52A 125.4(15) . . ?
C55A C54A N13A 118.8(19) . . ?
C55A C54A C59A 122(2) . . ?
C59A C54A N13A 119(2) . . ?
C54A C55A H55A 119.9 . . ?
C54A C55A C56A 120(2) . . ?
C56A C55A H55A 119.9 . . ?
C55A C56A H56A 121.3 . . ?
C57A C56A C55A 117(2) . . ?
C57A C56A H56A 121.3 . . ?
C56A C57A H57A 120.4 . . ?
C58A C57A C56A 119(2) . . ?
C58A C57A H57A 120.4 . . ?
C57A C58A H58A 118.0 . . ?
C59A C58A C57A 124(4) . . ?
C59A C58A H58A 118.0 . . ?
C54A C59A H59A 121.9 . . ?
C58A C59A C54A 116(3) . . ?
C58A C59A H59A 121.9 . . ?
F2 P1 F1 174.8(10) . . ?
F2 P1 F5 91.8(9) . . ?
F2 P1 F6 87.6(10) . . ?
F3 P1 F1 90.3(9) . . ?
F3 P1 F2 85.4(8) . . ?
F3 P1 F5 107.0(10) . . ?
F3 P1 F6 79.4(11) . . ?
F4 P1 F1 104.6(11) . . ?
F4 P1 F2 79.7(10) . . ?
F4 P1 F3 165.1(11) . . ?
F4 P1 F5 73.1(11) . . ?
F4 P1 F6 100.5(12) . . ?
F5 P1 F1 92.3(10) . . ?
F6 P1 F1 88.7(10) . . ?
F6 P1 F5 173.6(11) . . ?
C1 N1 Ru2 179.5(6) . . ?
N1 C1 Ru1 179.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N2 C2 C3 -169.0(11) . . . . ?
Ru1 N2 C6 C5 166.9(11) . . . . ?
Ru1 N4 C9 C10 167.0(11) . . . . ?
Ru1 N4 C13 C12 -166.6(11) . . . . ?
Ru2 N6 C16 C17 -174(3) . . . . ?
Ru2 N6 C20 N7 -16.7(17) . . . . ?
Ru2 N6 C20 C19 172.2(13) . . . . ?
Ru2 N8 C27 C28 -173.2(19) . . . . ?
Ru2 N8 C31 N9 -15.4(17) . . . . ?
Ru2 N8 C31 C30 167.3(11) . . . . ?
Ru2 N10 C38 C39 -175(2) . . . . ?
Ru2 N10 C42 N11 -13.8(16) . . . . ?
Ru2 N10 C42 C41 171.9(13) . . . . ?
Ru2 N12 C49 C50 -173(3) . . . . ?
Ru2 N12 C53 N13 -15.9(16) . . . . ?
Ru2 N12 C53 C52 167.1(14) . . . . ?
Ru3 N7 C20 N6 -11.9(19) . . . . ?
Ru3 N7 C20 C19 158.3(15) . . . . ?
Ru3 N7 C21 C22 -65(2) . . . . ?
Ru3 N7 C21 C26 117(2) . . . . ?
Ru3 N9 C31 N8 -11.7(19) . . . . ?
Ru3 N9 C31 C30 165.4(13) . . . . ?
Ru3 N9 C32 C33 108(2) . . . . ?
Ru3 N9 C32 C37 -67(2) . . . . ?
Ru3 N11 C42 N10 -13.7(18) . . . . ?
Ru3 N11 C42 C41 160.6(13) . . . . ?
Ru3 N11 C43 C44 -64(2) . . . . ?
Ru3 N11 C43 C48 113(2) . . . . ?
Ru3 N13 C53 N12 -12.4(18) . . . . ?
Ru3 N13 C53 C52 164.3(15) . . . . ?
Ru3 N13 C54 C55 -69(2) . . . . ?
Ru3 N13 C54 C59 113(2) . . . . ?
Ru3 N7A C20A C19A -166.0(14) . . . . ?
Ru3 N7A C21A C22A 65(2) . . . . ?
Ru3 N7A C21A C26A -109(2) . . . . ?
Ru3 N9A C31A C30A -163.0(15) . . . . ?
Ru3 N9A C32A C33A 63(2) . . . . ?
Ru3 N9A C32A C37A -110(2) . . . . ?
Ru3 N11A C42A C41A -166.6(15) . . . . ?
Ru3 N11A C43A C44A 68(3) . . . . ?
Ru3 N11A C43A C48A -105(2) . . . . ?
Ru3 N13A C53A C52A -163.5(16) . . . . ?
Ru3 N13A C54A C55A -113(2) . . . . ?
Ru3 N13A C54A C59A 63(2) . . . . ?
N2 C2 C3 C4 4(2) . . . . ?
N3 C4 C5 C6 -178.4(15) . . . . ?
N4 C9 C10 C11 -1(2) . . . . ?
N5 C11 C12 C13 177.0(15) . . . . ?
N6 C16 C17 C18 9(5) . . . . ?
N7 C21 C22 C23 176(2) . . . . ?
N7 C21 C26 C25 -177(2) . . . . ?
N8 C27 C28 C29 6(4) . . . . ?
N9 C32 C33 C34 -176(2) . . . . ?
N9 C32 C37 C36 177.7(19) . . . . ?
N10 C38 C39 C40 6(4) . . . . ?
N11 C43 C44 C45 174(2) . . . . ?
N11 C43 C48 C47 -175(2) . . . . ?
N12 C49 C50 C51 10(5) . . . . ?
N13 C54 C55 C56 177.8(16) . . . . ?
N13 C54 C59 C58 -174.1(19) . . . . ?
C2 N2 C6 C5 -2.1(18) . . . . ?
C2 C3 C4 N3 176.9(15) . . . . ?
C2 C3 C4 C5 -7(2) . . . . ?
C3 C4 C5 C6 6(3) . . . . ?
C4 C5 C6 N2 -2(3) . . . . ?
C6 N2 C2 C3 0.6(18) . . . . ?
C7 N3 C4 C3 -11(3) . . . . ?
C7 N3 C4 C5 173.7(18) . . . . ?
C8 N3 C4 C3 175(2) . . . . ?
C8 N3 C4 C5 0(3) . . . . ?
C9 N4 C13 C12 0.0(18) . . . . ?
C9 C10 C11 N5 -177.2(15) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C11 C12 C13 N4 1(3) . . . . ?
C13 N4 C9 C10 -0.2(18) . . . . ?
C14 N5 C11 C10 7(2) . . . . ?
C14 N5 C11 C12 -172.4(16) . . . . ?
C15 N5 C11 C10 -177.7(18) . . . . ?
C15 N5 C11 C12 3(3) . . . . ?
C16 N6 C20 N7 175.6(14) . . . . ?
C16 N6 C20 C19 5(2) . . . . ?
C16 C17 C18 C19 -8(5) . . . . ?
C17 C18 C19 C20 6(4) . . . . ?
C18 C19 C20 N6 -5(3) . . . . ?
C18 C19 C20 N7 -175(2) . . . . ?
C20 N6 C16 C17 -7(3) . . . . ?
C20 N7 C21 C22 119(2) . . . . ?
C20 N7 C21 C26 -59(3) . . . . ?
C21 N7 C20 N6 164.1(17) . . . . ?
C21 N7 C20 C19 -26(3) . . . . ?
C21 C22 C23 C24 3(4) . . . . ?
C22 C21 C26 C25 5(4) . . . . ?
C22 C23 C24 C25 0(5) . . . . ?
C23 C24 C25 C26 -1(5) . . . . ?
C24 C25 C26 C21 -2(4) . . . . ?
C26 C21 C22 C23 -5(3) . . . . ?
C27 N8 C31 N9 175.2(13) . . . . ?
C27 N8 C31 C30 -2(2) . . . . ?
C27 C28 C29 C30 -2(4) . . . . ?
C28 C29 C30 C31 -4(3) . . . . ?
C29 C30 C31 N8 6(3) . . . . ?
C29 C30 C31 N9 -171.0(18) . . . . ?
C31 N8 C27 C28 -4(3) . . . . ?
C31 N9 C32 C33 -64(3) . . . . ?
C31 N9 C32 C37 122(2) . . . . ?
C32 N9 C31 N8 159.6(13) . . . . ?
C32 N9 C31 C30 -23(2) . . . . ?
C32 C33 C34 C35 3(4) . . . . ?
C33 C32 C37 C36 3(3) . . . . ?
C33 C34 C35 C36 -7(4) . . . . ?
C34 C35 C36 C37 8(4) . . . . ?
C35 C36 C37 C32 -6(3) . . . . ?
C37 C32 C33 C34 -1(4) . . . . ?
C38 N10 C42 N11 174.6(13) . . . . ?
C38 N10 C42 C41 0(2) . . . . ?
C38 C39 C40 C41 -6(4) . . . . ?
C39 C40 C41 C42 3(3) . . . . ?
C40 C41 C42 N10 0(3) . . . . ?
C40 C41 C42 N11 -174.3(17) . . . . ?
C42 N10 C38 C39 -4(3) . . . . ?
C42 N11 C43 C44 124(2) . . . . ?
C42 N11 C43 C48 -59(3) . . . . ?
C43 N11 C42 N10 158.2(17) . . . . ?
C43 N11 C42 C41 -27(3) . . . . ?
C43 C44 C45 C46 2(4) . . . . ?
C44 C43 C48 C47 1(4) . . . . ?
C44 C45 C46 C47 1(5) . . . . ?
C45 C46 C47 C48 -3(5) . . . . ?
C46 C47 C48 C43 2(4) . . . . ?
C48 C43 C44 C45 -3(4) . . . . ?
C49 N12 C53 N13 178.4(15) . . . . ?
C49 N12 C53 C52 1(2) . . . . ?
C49 C50 C51 C52 -5(4) . . . . ?
C50 C51 C52 C53 -1(3) . . . . ?
C51 C52 C53 N12 3(3) . . . . ?
C51 C52 C53 N13 -173.6(18) . . . . ?
C53 N12 C49 C50 -8(3) . . . . ?
C53 N13 C54 C55 119(2) . . . . ?
C53 N13 C54 C59 -58(3) . . . . ?
C54 N13 C53 N12 158.5(17) . . . . ?
C54 N13 C53 C52 -25(3) . . . . ?
C54 C55 C56 C57 -4(3) . . . . ?
C55 C54 C59 C58 9(4) . . . . ?
C55 C56 C57 C58 10(5) . . . . ?
C56 C57 C58 C59 -6(5) . . . . ?
C57 C58 C59 C54 -4(4) . . . . ?
C59 C54 C55 C56 -5(4) . . . . ?
N3A C4A C5A C6A 174.5(17) . . . . ?
N5A C11A C12A C13A 176.1(15) . . . . ?
N7A C21A C22A C23A -173.7(19) . . . . ?
N7A C21A C26A C25A 168(2) . . . . ?
N9A C32A C33A C34A -179(2) . . . . ?
N9A C32A C37A C36A 175(2) . . . . ?
N11A C43A C44A C45A -172(3) . . . . ?
N11A C43A C48A C47A 175(2) . . . . ?
N13A C54A C55A C56A 174.8(18) . . . . ?
N13A C54A C59A C58A -176(3) . . . . ?
C2A C3A C4A N3A -179.0(16) . . . . ?
C2A C3A C4A C5A 1(3) . . . . ?
C3A C4A C5A C6A -5(3) . . . . ?
C7A N3A C4A C3A 6(3) . . . . ?
C7A N3A C4A C5A -173.8(18) . . . . ?
C8A N3A C4A C3A -177.6(19) . . . . ?
C8A N3A C4A C5A 2(3) . . . . ?
C9A C10A C11A N5A -177.1(15) . . . . ?
C9A C10A C11A C12A 3(2) . . . . ?
C10A C11A C12A C13A -4(2) . . . . ?
C14A N5A C11A C10A 171.7(16) . . . . ?
C14A N5A C11A C12A -8(3) . . . . ?
C15A N5A C11A C10A -3(3) . . . . ?
C15A N5A C11A C12A 176.7(18) . . . . ?
C16A C17A C18A C19A 8(5) . . . . ?
C17A C18A C19A C20A -1(5) . . . . ?
C18A C19A C20A N7A 174(2) . . . . ?
C20A N7A C21A C22A -119(2) . . . . ?
C20A N7A C21A C26A 67(3) . . . . ?
C21A N7A C20A C19A 18(3) . . . . ?
C21A C22A C23A C24A 5(4) . . . . ?
C22A C21A C26A C25A -6(4) . . . . ?
C22A C23A C24A C25A -5(4) . . . . ?
C23A C24A C25A C26A -1(4) . . . . ?
C24A C25A C26A C21A 7(4) . . . . ?
C26A C21A C22A C23A 0(3) . . . . ?
C27A C28A C29A C30A 16(4) . . . . ?
C28A C29A C30A C31A -14(4) . . . . ?
C29A C30A C31A N9A 179(2) . . . . ?
C31A N9A C32A C33A -124(2) . . . . ?
C31A N9A C32A C37A 64(3) . . . . ?
C32A N9A C31A C30A 23(3) . . . . ?
C32A C33A C34A C35A 8(5) . . . . ?
C33A C32A C37A C36A 2(4) . . . . ?
C33A C34A C35A C36A -5(4) . . . . ?
C34A C35A C36A C37A 2(4) . . . . ?
C35A C36A C37A C32A 0(4) . . . . ?
C37A C32A C33A C34A -6(4) . . . . ?
C38A C39A C40A C41A 6(5) . . . . ?
C39A C40A C41A C42A 3(4) . . . . ?
C40A C41A C42A N11A 170(2) . . . . ?
C42A N11A C43A C44A -119(2) . . . . ?
C42A N11A C43A C48A 68(3) . . . . ?
C43A N11A C42A C41A 21(3) . . . . ?
C43A C44A C45A C46A -1(6) . . . . ?
C44A C43A C48A C47A 2(4) . . . . ?
C44A C45A C46A C47A -2(5) . . . . ?
C45A C46A C47A C48A 4(4) . . . . ?
C46A C47A C48A C43A -5(4) . . . . ?
C48A C43A C44A C45A 1(5) . . . . ?
C49A C50A C51A C52A 1(5) . . . . ?
C50A C51A C52A C53A 3(4) . . . . ?
C51A C52A C53A N13A 168(2) . . . . ?
C53A N13A C54A C55A 61(3) . . . . ?
C53A N13A C54A C59A -123(2) . . . . ?
C54A N13A C53A C52A 22(3) . . . . ?
C54A C55A C56A C57A -3(4) . . . . ?
C55A C54A C59A C58A 0(4) . . . . ?
C55A C56A C57A C58A 9(4) . . . . ?
C56A C57A C58A C59A -10(6) . . . . ?
C57A C58A C59A C54A 6(6) . . . . ?
C59A C54A C55A C56A -1(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 102 electrons were 
found in a volume of 351Å³ in 3 voids per unit cell. 
This is consistent with the presence of 2.5[CH2Cl2] per Formula Unit 
which account for 105 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.094 0.312 0.195 7.3 0.8 ?
2 -0.094 0.688 0.805 7.3 0.8 ?
3 0.117 0.445 0.801 9.4 0.0 ?
4 0.500 0.500 0.500 305.2 98.4 '2.5 DCM'
5 0.359 0.828 0.195 7.3 0.0 ?
6 0.641 0.172 0.805 7.3 0.0 ?
7 0.883 0.555 0.199 9.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
