# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

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

data_deh019_raj_sad
_database_code_depnum_ccdc_archive 'CCDC 2054101'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 Br4 Cl4 Fe2 N2 P2'
_chemical_formula_weight         1327.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.360(2)
_cell_length_b                   10.778(3)
_cell_length_c                   13.244(3)
_cell_angle_alpha                107.886(3)
_cell_angle_beta                 110.763(3)
_cell_angle_gamma                97.176(3)
_cell_volume                     1269.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      28.02

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.030
_shelx_estimated_absorpt_T_min   0.457
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine--focus tube'
_diffrn_radiation.monochromator  'TRIUMPH curved--crystal'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54704
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.917
_diffrn_reflns_theta_max         30.613
_diffrn_reflns_theta_full        25.242
_diffrn_reflns.reduction_process narrow--frame
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7256
_reflns_number_gt                4133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+1.1175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7256
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_restrained_S_all      0.899
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.11753(5) 0.50841(6) 0.93017(4) 0.02210(16) Uani 1 1 d . . . . .
Br2 Br 0.77521(6) 0.71596(6) 0.89652(5) 0.02858(17) Uani 1 1 d . . . . .
Fe1 Fe 0.86653(7) 0.52234(7) 0.86921(6) 0.01466(18) Uani 1 1 d . . . . .
P1 P 0.68568(14) 0.31117(13) 0.74309(11) 0.0159(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7907(2) 0.0915(2) 0.06807(17) 0.0570(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5873(2) 0.2093(2) 0.13903(19) 0.0659(6) Uani 1 1 d . . . . .
N1 N 0.8483(4) 0.5000(4) 0.6915(3) 0.0153(9) Uani 1 1 d . . . . .
C10 C 0.6238(5) 0.3342(5) 0.6054(4) 0.0157(10) Uani 1 1 d . . . . .
C9 C 0.7206(5) 0.4300(5) 0.5953(4) 0.0159(10) Uani 1 1 d . . . . .
C14 C 0.7645(5) 0.1702(5) 0.7198(4) 0.0169(11) Uani 1 1 d . . . . .
C20 C 0.5305(5) 0.2522(5) 0.7654(4) 0.0188(11) Uani 1 1 d . . . . .
C2 C 0.9218(5) 0.6056(5) 0.5781(4) 0.0161(10) Uani 1 1 d . . . . .
C1 C 0.9416(5) 0.5801(5) 0.6807(4) 0.0177(11) Uani 1 1 d . . . . .
H1 H 1.0304 0.6254 0.7466 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4923(6) 0.2663(5) 0.5133(4) 0.0212(12) Uani 1 1 d . . . . .
H11 H 0.4260 0.2039 0.5204 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8399(6) 0.1452(5) 0.8191(5) 0.0240(12) Uani 1 1 d . . . . .
H15 H 0.8450 0.1994 0.8928 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6862(5) 0.4490(5) 0.4889(4) 0.0169(11) Uani 1 1 d . . . . .
C21 C 0.4922(6) 0.3462(6) 0.8395(5) 0.0250(12) Uani 1 1 d . . . . .
H21 H 0.5435 0.4387 0.8729 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7718(6) 0.5703(6) 0.3800(5) 0.0245(12) Uani 1 1 d . . . . .
H6 H 0.6841 0.5288 0.3124 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7902(5) 0.5418(5) 0.4796(4) 0.0176(11) Uani 1 1 d . . . . .
C5 C 0.8788(6) 0.6572(6) 0.3789(5) 0.0271(13) Uani 1 1 d . . . . .
H5 H 0.8640 0.6759 0.3107 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4561(6) 0.1179(6) 0.7176(5) 0.0261(13) Uani 1 1 d . . . . .
H25 H 0.4826 0.0525 0.6675 0.031 Uiso 1 1 calc R U . . .
C3 C 1.0312(6) 0.6941(5) 0.5749(5) 0.0234(12) Uani 1 1 d . . . . .
H3 H 1.1200 0.7362 0.6413 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8311(6) -0.0085(6) 0.6066(5) 0.0299(14) Uani 1 1 d . . . . .
H18 H 0.8299 -0.0604 0.5337 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7605(6) 0.0924(5) 0.6137(4) 0.0217(12) Uani 1 1 d . . . . .
H19 H 0.7092 0.1083 0.5456 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4565(6) 0.2891(6) 0.4098(4) 0.0256(13) Uani 1 1 d . . . . .
H12 H 0.3655 0.2423 0.3470 0.031 Uiso 1 1 calc R U . . .
C4 C 1.0088(6) 0.7189(6) 0.4759(5) 0.0260(13) Uani 1 1 d . . . . .
H4 H 1.0822 0.7784 0.4732 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5504(5) 0.3779(6) 0.3976(4) 0.0212(12) Uani 1 1 d . . . . .
H13 H 0.5238 0.3920 0.3264 0.025 Uiso 1 1 calc R U . . .
C17 C 0.9029(6) -0.0342(6) 0.7040(5) 0.0322(14) Uani 1 1 d . . . . .
H17 H 0.9498 -0.1047 0.6982 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3795(6) 0.3059(7) 0.8652(5) 0.0350(15) Uani 1 1 d . . . . .
H22 H 0.3538 0.3703 0.9167 0.042 Uiso 1 1 calc R U . . .
C16 C 0.9068(7) 0.0425(6) 0.8102(5) 0.0368(15) Uani 1 1 d . . . . .
H16 H 0.9559 0.0243 0.8775 0.044 Uiso 1 1 calc R U . . .
C26 C 0.6479(7) 0.1622(7) 0.0290(5) 0.0398(16) Uani 1 1 d . . . . .
H26A H 0.5688 0.0959 -0.0437 0.048 Uiso 1 1 calc R U . . .
H26B H 0.6781 0.2426 0.0133 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3044(6) 0.1710(8) 0.8153(6) 0.0397(17) Uani 1 1 d . . . . .
H23 H 0.2260 0.1430 0.8318 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3423(6) 0.0791(7) 0.7432(5) 0.0367(15) Uani 1 1 d . . . . .
H24 H 0.2903 -0.0132 0.7097 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.4738(10) . ?
Br1 Fe1 2.7277(10) 2_767 ?
Br2 Fe1 2.3777(10) . ?
Fe1 N1 2.227(4) . ?
Fe1 P1 2.4210(16) . ?
Fe1 Br1 2.7277(10) 2_767 ?
P1 C14 1.808(5) . ?
P1 C20 1.809(5) . ?
P1 C10 1.813(5) . ?
Cl2 C26 1.737(6) . ?
Cl1 C26 1.747(7) . ?
N1 C1 1.290(6) . ?
N1 C9 1.381(6) . ?
C10 C11 1.380(7) . ?
C10 C9 1.418(7) . ?
C9 C8 1.412(6) . ?
C14 C19 1.381(7) . ?
C14 C15 1.398(7) . ?
C20 C25 1.379(7) . ?
C20 C21 1.383(8) . ?
C2 C3 1.408(7) . ?
C2 C7 1.410(7) . ?
C2 C1 1.419(6) . ?
C1 H1 0.9500 . ?
C11 C12 1.395(7) . ?
C11 H11 0.9500 . ?
C15 C16 1.374(8) . ?
C15 H15 0.9500 . ?
C8 C13 1.408(7) . ?
C8 C7 1.441(7) . ?
C21 C22 1.384(8) . ?
C21 H21 0.9500 . ?
C6 C5 1.366(8) . ?
C6 C7 1.399(7) . ?
C6 H6 0.9500 . ?
C5 C4 1.389(8) . ?
C5 H5 0.9500 . ?
C25 C24 1.389(8) . ?
C25 H25 0.9500 . ?
C3 C4 1.364(7) . ?
C3 H3 0.9500 . ?
C18 C17 1.373(8) . ?
C18 C19 1.382(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C12 C13 1.365(8) . ?
C12 H12 0.9500 . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
C17 C16 1.379(8) . ?
C17 H17 0.9500 . ?
C22 C23 1.385(9) . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C23 C24 1.352(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Br1 Fe1 93.76(3) . 2_767 ?
N1 Fe1 Br2 94.17(11) . . ?
N1 Fe1 P1 76.27(11) . . ?
Br2 Fe1 P1 114.19(5) . . ?
N1 Fe1 Br1 91.10(11) . . ?
Br2 Fe1 Br1 129.49(4) . . ?
P1 Fe1 Br1 115.85(5) . . ?
N1 Fe1 Br1 167.73(11) . 2_767 ?
Br2 Fe1 Br1 96.78(3) . 2_767 ?
P1 Fe1 Br1 94.12(4) . 2_767 ?
Br1 Fe1 Br1 86.24(3) . 2_767 ?
C14 P1 C20 105.3(2) . . ?
C14 P1 C10 105.1(2) . . ?
C20 P1 C10 108.1(2) . . ?
C14 P1 Fe1 111.48(17) . . ?
C20 P1 Fe1 124.56(18) . . ?
C10 P1 Fe1 100.77(17) . . ?
C1 N1 C9 118.1(4) . . ?
C1 N1 Fe1 119.3(3) . . ?
C9 N1 Fe1 120.1(3) . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 P1 124.8(4) . . ?
C9 C10 P1 115.7(3) . . ?
N1 C9 C8 122.4(5) . . ?
N1 C9 C10 117.6(4) . . ?
C8 C9 C10 120.0(4) . . ?
C19 C14 C15 119.2(5) . . ?
C19 C14 P1 124.6(4) . . ?
C15 C14 P1 116.1(4) . . ?
C25 C20 C21 119.7(5) . . ?
C25 C20 P1 122.7(4) . . ?
C21 C20 P1 117.5(4) . . ?
C3 C2 C7 120.6(4) . . ?
C3 C2 C1 120.6(5) . . ?
C7 C2 C1 118.8(5) . . ?
N1 C1 C2 125.0(4) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C13 C8 C9 118.2(5) . . ?
C13 C8 C7 123.2(4) . . ?
C9 C8 C7 118.6(4) . . ?
C20 C21 C22 120.2(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 117.9(5) . . ?
C6 C7 C8 125.1(5) . . ?
C2 C7 C8 117.0(4) . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C20 C25 C24 119.5(6) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.0(5) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C12 C13 C8 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C21 C22 C23 119.6(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
Cl2 C26 Cl1 111.3(3) . . ?
Cl2 C26 H26A 109.4 . . ?
Cl1 C26 H26A 109.4 . . ?
Cl2 C26 H26B 109.4 . . ?
Cl1 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.9(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?

_refine_diff_density_max         1.085
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.149



####################################################################### 
# 
# 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_deh063_raj_sad
_database_code_depnum_ccdc_archive 'CCDC 2054103'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT919_deh063_raj_sad      
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          2 Check 
RESPONSE: Not deemed to significantly impact refinement results.
;
_vrf_PLAT934_deh063_raj_sad      
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: Not deemed to significantly impact refinement results.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 Br2 Fe N P'
_chemical_formula_weight         525.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8150(2)
_cell_length_b                   9.4545(3)
_cell_length_c                   13.5012(4)
_cell_angle_alpha                89.4920(10)
_cell_angle_beta                 89.6670(10)
_cell_angle_gamma                64.9490(10)
_cell_volume                     1019.32(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.27

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.741
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation.monochromator  'TRIUMPH curved--crystal'
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker D8 QUEST ECO CMOS'"
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33233
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.378
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_full        25.242
_diffrn_reflns.reduction_process narrow--frame
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6255
_reflns_number_gt                4375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.2468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6255
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.94452(4) -0.16979(3) 0.77108(2) 0.02885(10) Uani 1 1 d . . . . .
Br2 Br 1.13492(4) 0.06302(3) 0.59238(2) 0.02581(9) Uani 1 1 d . . . . .
C1 C 0.6146(3) 0.1978(3) 0.6121(2) 0.0171(6) Uani 1 1 d . . . . .
H1 H 0.6583 0.0920 0.5915 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4625(3) 0.3042(3) 0.5686(2) 0.0160(6) Uani 1 1 d . . . . .
C3 C 0.3819(4) 0.2553(3) 0.4962(2) 0.0210(6) Uani 1 1 d . . . . .
H3 H 0.4269 0.1485 0.4779 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2387(4) 0.3603(3) 0.4516(2) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.1836 0.3271 0.4030 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1751(3) 0.5178(3) 0.4790(2) 0.0216(6) Uani 1 1 d . . . . .
H5 H 0.0771 0.5912 0.4473 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2496(3) 0.5685(3) 0.5496(2) 0.0180(6) Uani 1 1 d . . . . .
H6 H 0.2020 0.6757 0.5672 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3966(3) 0.4632(3) 0.5966(2) 0.0164(6) Uani 1 1 d . . . . .
C8 C 0.4887(3) 0.5065(3) 0.6700(2) 0.0157(6) Uani 1 1 d . . . . .
C9 C 0.6357(3) 0.3903(3) 0.7099(2) 0.0151(5) Uani 1 1 d . . . . .
C10 C 0.7273(3) 0.4291(3) 0.7827(2) 0.0160(6) Uani 1 1 d . . . . .
C11 C 0.6763(4) 0.5835(3) 0.8074(2) 0.0190(6) Uani 1 1 d . . . . .
H11 H 0.7397 0.6103 0.8541 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5336(3) 0.7024(3) 0.7656(2) 0.0186(6) Uani 1 1 d . . . . .
C13 C 0.4398(3) 0.6612(3) 0.7004(2) 0.0181(6) Uani 1 1 d . . . . .
H13 H 0.3387 0.7401 0.6752 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4868(4) 0.8705(3) 0.7905(2) 0.0295(7) Uani 1 1 d . . . . .
H14A H 0.5304 0.9176 0.7392 0.044 Uiso 1 1 calc R U . . .
H14B H 0.5350 0.8763 0.8547 0.044 Uiso 1 1 calc R U . . .
H14C H 0.3646 0.9271 0.7937 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8071(3) 0.2420(3) 0.9601(2) 0.0199(6) Uani 1 1 d . . . . .
H15 H 0.8957 0.1529 0.9964 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7481(4) 0.3842(4) 1.0282(2) 0.0254(7) Uani 1 1 d . . . . .
H16A H 0.6611 0.4740 0.9947 0.038 Uiso 1 1 calc R U . . .
H16B H 0.8430 0.4082 1.0439 0.038 Uiso 1 1 calc R U . . .
H16C H 0.7026 0.3612 1.0895 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6646(4) 0.1952(4) 0.9387(2) 0.0285(7) Uani 1 1 d . . . . .
H17A H 0.6204 0.1747 1.0013 0.043 Uiso 1 1 calc R U . . .
H17B H 0.7068 0.1008 0.8981 0.043 Uiso 1 1 calc R U . . .
H17C H 0.5753 0.2802 0.9029 0.043 Uiso 1 1 calc R U . . .
C18 C 1.0543(3) 0.3451(3) 0.8736(2) 0.0196(6) Uani 1 1 d . . . . .
H18 H 0.9943 0.4465 0.9088 0.023 Uiso 1 1 calc R U . . .
C19 C 1.1869(4) 0.2307(4) 0.9435(2) 0.0256(7) Uani 1 1 d . . . . .
H19A H 1.2369 0.1269 0.9135 0.038 Uiso 1 1 calc R U . . .
H19B H 1.1344 0.2252 1.0067 0.038 Uiso 1 1 calc R U . . .
H19C H 1.2743 0.2670 0.9550 0.038 Uiso 1 1 calc R U . . .
C20 C 1.1344(4) 0.3749(4) 0.7798(2) 0.0265(7) Uani 1 1 d . . . . .
H20A H 1.2151 0.4165 0.7978 0.040 Uiso 1 1 calc R U . . .
H20B H 1.0472 0.4507 0.7375 0.040 Uiso 1 1 calc R U . . .
H20C H 1.1921 0.2768 0.7438 0.040 Uiso 1 1 calc R U . . .
Fe1 Fe 0.94358(5) 0.07037(4) 0.71836(3) 0.01621(10) Uani 1 1 d . . . . .
N1 N 0.6992(3) 0.2346(3) 0.67856(17) 0.0160(5) Uani 1 1 d . . . . .
P1 P 0.90101(9) 0.26799(8) 0.84176(5) 0.01526(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.3702(5) . ?
Br2 Fe1 2.3689(5) . ?
C1 N1 1.310(3) . ?
C1 C2 1.418(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(4) . ?
C2 C7 1.417(4) . ?
C3 C4 1.370(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.361(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.452(4) . ?
C8 C9 1.403(4) . ?
C8 C13 1.402(4) . ?
C9 N1 1.404(3) . ?
C9 C10 1.421(4) . ?
C10 C11 1.377(4) . ?
C10 P1 1.821(3) . ?
C11 C12 1.401(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(4) . ?
C12 C14 1.504(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.527(4) . ?
C15 C16 1.532(4) . ?
C15 P1 1.856(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.528(4) . ?
C18 C19 1.533(4) . ?
C18 P1 1.840(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Fe1 N1 2.123(2) . ?
Fe1 P1 2.4210(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
N1 C1 C2 124.8(2) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 C7 120.3(3) . . ?
C1 C2 C7 118.6(2) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 117.9(3) . . ?
C6 C7 C8 124.6(2) . . ?
C2 C7 C8 117.5(2) . . ?
C9 C8 C13 118.5(3) . . ?
C9 C8 C7 118.9(2) . . ?
C13 C8 C7 122.6(2) . . ?
N1 C9 C8 122.0(2) . . ?
N1 C9 C10 117.9(2) . . ?
C8 C9 C10 120.1(2) . . ?
C11 C10 C9 118.7(2) . . ?
C11 C10 P1 124.1(2) . . ?
C9 C10 P1 117.14(19) . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 C14 121.3(2) . . ?
C11 C12 C14 120.4(3) . . ?
C12 C13 C8 122.1(2) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 111.0(2) . . ?
C17 C15 P1 109.7(2) . . ?
C16 C15 P1 114.1(2) . . ?
C17 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
P1 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 111.2(2) . . ?
C20 C18 P1 110.4(2) . . ?
C19 C18 P1 109.7(2) . . ?
C20 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
P1 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 Fe1 Br2 109.30(6) . . ?
N1 Fe1 Br1 111.42(6) . . ?
Br2 Fe1 Br1 117.816(18) . . ?
N1 Fe1 P1 80.40(6) . . ?
Br2 Fe1 P1 113.21(2) . . ?
Br1 Fe1 P1 118.24(2) . . ?
C1 N1 C9 118.2(2) . . ?
C1 N1 Fe1 119.73(18) . . ?
C9 N1 Fe1 121.31(17) . . ?
C10 P1 C18 105.79(13) . . ?
C10 P1 C15 102.67(13) . . ?
C18 P1 C15 106.79(13) . . ?
C10 P1 Fe1 98.28(9) . . ?
C18 P1 Fe1 124.97(9) . . ?
C15 P1 Fe1 115.11(9) . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.144



####################################################################### 
# 
# 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_deh048_raj_sad
_database_code_depnum_ccdc_archive 'CCDC 2054102'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Br2 Fe N P'
_chemical_formula_weight         593.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8976(2)
_cell_length_b                   10.5112(2)
_cell_length_c                   11.5804(3)
_cell_angle_alpha                81.7680(10)
_cell_angle_beta                 86.7250(10)
_cell_angle_gamma                77.7680(10)
_cell_volume                     1164.84(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9811
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      30.53

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.160
_shelx_estimated_absorpt_T_min   0.423
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation.monochromator  'TRIUMPH curved--crystal'
_diffrn_source                   'fine--focus tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44982
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.719
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_full        25.242
_diffrn_reflns.reduction_process narrow--frame
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7128
_reflns_number_gt                5547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+0.9854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7128
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.04968(3) 0.31615(3) 0.41998(2) 0.03904(8) Uani 1 1 d . . . . .
Br2 Br 1.02351(2) -0.01876(2) 0.28090(2) 0.02926(6) Uani 1 1 d . . . . .
C1 C 0.7206(2) 0.0908(2) 0.49739(17) 0.0173(4) Uani 1 1 d . . . . .
H1 H 0.7984 0.0204 0.5106 0.021 Uiso 1 1 calc R U . . .
C2 C 0.5997(2) 0.0850(2) 0.56900(17) 0.0170(4) Uani 1 1 d . . . . .
C3 C 0.5952(2) -0.0258(2) 0.65245(18) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.6734 -0.0962 0.6622 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4771(2) -0.0314(2) 0.71974(18) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.4732 -0.1059 0.7759 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3625(2) 0.0731(2) 0.70523(19) 0.0246(5) Uani 1 1 d . . . . .
H5 H 0.2810 0.0683 0.7517 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3657(2) 0.1828(2) 0.62472(18) 0.0214(4) Uani 1 1 d . . . . .
H6 H 0.2871 0.2529 0.6168 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4853(2) 0.19134(19) 0.55410(17) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.49565(19) 0.29926(19) 0.46331(17) 0.0153(4) Uani 1 1 d . . . . .
C9 C 0.61737(19) 0.29108(19) 0.39283(17) 0.0145(4) Uani 1 1 d . . . . .
C10 C 0.62582(19) 0.38724(19) 0.29543(17) 0.0153(4) Uani 1 1 d . . . . .
C11 C 0.5178(2) 0.49519(19) 0.27583(18) 0.0184(4) Uani 1 1 d . . . . .
H11 H 0.5251 0.5617 0.2124 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3973(2) 0.5084(2) 0.34806(18) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.3876(2) 0.4103(2) 0.43885(18) 0.0178(4) Uani 1 1 d . . . . .
H13 H 0.3057 0.4175 0.4865 0.021 Uiso 1 1 calc R U . . .
C14 C 0.2794(2) 0.6247(2) 0.3222(2) 0.0253(5) Uani 1 1 d . . . . .
H14A H 0.2156 0.6306 0.3901 0.038 Uiso 1 1 calc R U . . .
H14B H 0.2302 0.6137 0.2545 0.038 Uiso 1 1 calc R U . . .
H14C H 0.3159 0.7053 0.3054 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8034(2) 0.4981(2) 0.1129(2) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.8466(2) 0.5869(2) 0.1735(2) 0.0302(5) Uani 1 1 d . . . . .
H16 H 0.8503 0.5718 0.2562 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8844(3) 0.6990(2) 0.1110(3) 0.0429(7) Uani 1 1 d . . . . .
H17 H 0.9127 0.7608 0.1517 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8808(3) 0.7202(2) -0.0090(3) 0.0449(8) Uani 1 1 d . . . . .
H18 H 0.9061 0.7967 -0.0504 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8409(3) 0.6315(2) -0.0694(3) 0.0387(7) Uani 1 1 d . . . . .
H19 H 0.8397 0.6463 -0.1522 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8020(2) 0.5200(2) -0.0088(2) 0.0274(5) Uani 1 1 d . . . . .
H20 H 0.7744 0.4586 -0.0505 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6957(2) 0.26757(19) 0.08864(17) 0.0158(4) Uani 1 1 d . . . . .
C22 C 0.5586(2) 0.3085(2) 0.05416(18) 0.0197(4) Uani 1 1 d . . . . .
H22 H 0.5008 0.3822 0.0829 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5069(2) 0.2415(2) -0.02209(19) 0.0237(4) Uani 1 1 d . . . . .
H23 H 0.4134 0.2692 -0.0449 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5900(3) 0.1348(2) -0.0651(2) 0.0292(5) Uani 1 1 d . . . . .
H24 H 0.5537 0.0890 -0.1169 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7256(3) 0.0951(2) -0.0326(2) 0.0322(5) Uani 1 1 d . . . . .
H25 H 0.7833 0.0227 -0.0634 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7790(2) 0.1601(2) 0.04506(19) 0.0236(4) Uani 1 1 d . . . . .
H26 H 0.8722 0.1310 0.0683 0.028 Uiso 1 1 calc R U . . .
Fe1 Fe 0.92358(3) 0.19368(3) 0.32830(3) 0.01841(7) Uani 1 1 d . . . . .
N1 N 0.73132(16) 0.18703(16) 0.41448(14) 0.0160(3) Uani 1 1 d . . . . .
P1 P 0.76993(5) 0.34590(5) 0.19310(4) 0.01506(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.3592(4) . ?
Br2 Fe1 2.3704(4) . ?
C1 N1 1.309(3) . ?
C1 C2 1.424(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.448(3) . ?
C8 C9 1.410(3) . ?
C8 C13 1.413(3) . ?
C9 N1 1.401(2) . ?
C9 C10 1.414(3) . ?
C10 C11 1.386(3) . ?
C10 P1 1.822(2) . ?
C11 C12 1.411(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(3) . ?
C12 C14 1.508(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.392(3) . ?
C15 C20 1.395(3) . ?
C15 P1 1.815(2) . ?
C16 C17 1.401(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.390(3) . ?
C21 C22 1.397(3) . ?
C21 P1 1.823(2) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Fe1 N1 2.1075(16) . ?
Fe1 P1 2.4183(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.05(19) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C7 121.11(19) . . ?
C3 C2 C1 120.12(19) . . ?
C7 C2 C1 118.77(18) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 117.90(18) . . ?
C2 C7 C8 117.92(17) . . ?
C6 C7 C8 124.10(19) . . ?
C9 C8 C13 118.23(18) . . ?
C9 C8 C7 118.49(18) . . ?
C13 C8 C7 123.24(18) . . ?
N1 C9 C8 121.69(17) . . ?
N1 C9 C10 118.02(17) . . ?
C8 C9 C10 120.27(18) . . ?
C11 C10 C9 119.20(18) . . ?
C11 C10 P1 124.54(15) . . ?
C9 C10 P1 115.66(14) . . ?
C10 C11 C12 121.45(19) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.57(18) . . ?
C13 C12 C14 121.09(19) . . ?
C11 C12 C14 120.28(19) . . ?
C12 C13 C8 122.09(18) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.7(2) . . ?
C16 C15 P1 118.88(18) . . ?
C20 C15 P1 121.02(17) . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C26 C21 C22 119.27(19) . . ?
C26 C21 P1 117.92(15) . . ?
C22 C21 P1 122.77(15) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.9(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N1 Fe1 Br1 111.39(5) . . ?
N1 Fe1 Br2 108.51(5) . . ?
Br1 Fe1 Br2 122.002(15) . . ?
N1 Fe1 P1 79.54(5) . . ?
Br1 Fe1 P1 107.773(18) . . ?
Br2 Fe1 P1 119.570(18) . . ?
C1 N1 C9 118.86(17) . . ?
C1 N1 Fe1 119.91(13) . . ?
C9 N1 Fe1 120.92(13) . . ?
C15 P1 C10 107.97(9) . . ?
C15 P1 C21 105.68(10) . . ?
C10 P1 C21 102.66(9) . . ?
C15 P1 Fe1 126.10(7) . . ?
C10 P1 Fe1 97.62(7) . . ?
C21 P1 Fe1 113.93(7) . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_deh322
_database_code_depnum_ccdc_archive 'CCDC 2054105'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
_audit_creation_date             2020-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H54 N3 P3 Ru1, 1.5(F6 P1)'
_chemical_formula_sum            'C66 H54 F9 N3 P4.50 Ru'
_chemical_formula_weight         1300.55
_chemical_melting_point          ?
# end Validation Reply Form
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.9917(8)
_cell_length_b                   13.9917(8)
_cell_length_c                   18.8197(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3190.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0874 after correction.
The Ratio of minimum to maximum transmission is 0.7806.
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    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1327
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66182
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         2.741
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4153
_reflns_number_total             4905
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0817
_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)+(0.0645P)²+22.1469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2008
_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. Restrained angles
 F3_$1-P3-F3_$2
 fixed at 90 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C12(H12), C22(H22), C13(H13), C19(H19), C18(H18), C20(H20),
 C14(H14), C21(H21), C1(H1), C3(H3), C15(H15), C9(H9), C2(H2)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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 0.333333 0.666667 0.73258(3) 0.02265(19) Uani 1 3 d S T P . .
P1 P 0.21195(9) 0.50227(9) 0.67733(6) 0.0215(3) Uani 1 1 d . . . . .
P2 P 0.000000 0.000000 0.500000 0.0389(8) Uani 1 6 d S T P . .
F1 F 0.0486(3) 0.1076(3) 0.5492(2) 0.0599(10) Uani 1 1 d . . . . .
N1 N 0.3586(3) 0.5546(3) 0.7999(2) 0.0259(8) Uani 1 1 d . . . . .
P3 P -0.333333 0.333333 0.9384(2) 0.154(3) Uani 1 3 d S T P . .
C7 C 0.2035(4) 0.2984(4) 0.6999(3) 0.0314(11) Uani 1 1 d . . . . .
H7 H 0.158713 0.273092 0.658498 0.038 Uiso 1 1 calc R . . . .
C6 C 0.2440(4) 0.4051(4) 0.7220(2) 0.0254(9) Uani 1 1 d . . . . .
C17 C 0.2010(4) 0.4604(4) 0.5843(2) 0.0239(9) Uani 1 1 d . . . . .
C11 C 0.0678(4) 0.4521(4) 0.7001(3) 0.0268(9) Uani 1 1 d . . . . .
C5 C 0.3128(4) 0.4459(4) 0.7816(3) 0.0255(9) Uani 1 1 d . . . . .
C16 C 0.0163(4) 0.3787(4) 0.7556(3) 0.0350(11) Uani 1 1 d . . . . .
H16 H 0.054034 0.347637 0.779726 0.042 Uiso 1 1 calc R . . . .
C12 C 0.0096(4) 0.4945(4) 0.6642(3) 0.0332(11) Uani 1 1 d . . . . .
H12 H 0.043265 0.543815 0.625565 0.040 Uiso 1 1 calc R . . . .
C8 C 0.2275(4) 0.2249(4) 0.7380(3) 0.0377(12) Uani 1 1 d . . . . .
C22 C 0.2937(4) 0.5101(4) 0.5408(3) 0.0303(10) Uani 1 1 d . . . . .
H22 H 0.361304 0.567853 0.559128 0.036 Uiso 1 1 calc R . . . .
C13 C -0.0973(4) 0.4651(5) 0.6848(3) 0.0398(13) Uani 1 1 d . . . . .
H13 H -0.136168 0.494773 0.660576 0.048 Uiso 1 1 calc R . . . .
C19 C 0.0988(5) 0.3409(5) 0.4874(3) 0.0406(13) Uani 1 1 d . . . . .
H19 H 0.031973 0.282036 0.469096 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3343(4) 0.3725(4) 0.8208(3) 0.0338(11) Uani 1 1 d . . . . .
C18 C 0.1032(4) 0.3745(4) 0.5566(3) 0.0340(11) Uani 1 1 d . . . . .
H18 H 0.039293 0.338973 0.585723 0.041 Uiso 1 1 calc R . . . .
C20 C 0.1912(5) 0.3924(5) 0.4444(3) 0.0373(12) Uani 1 1 d . . . . .
H20 H 0.187396 0.369975 0.396303 0.045 Uiso 1 1 calc R . . . .
C14 C -0.1460(5) 0.3932(5) 0.7400(4) 0.0474(15) Uani 1 1 d . . . . .
H14 H -0.219196 0.372487 0.753623 0.057 Uiso 1 1 calc R . . . .
C21 C 0.2886(5) 0.4764(4) 0.4715(3) 0.0364(12) Uani 1 1 d . . . . .
H21 H 0.352490 0.511186 0.442299 0.044 Uiso 1 1 calc R . . . .
C1 C 0.4195(5) 0.5887(5) 0.8591(3) 0.0354(11) Uani 1 1 d . . . . .
H1 H 0.449540 0.663559 0.873042 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4015(5) 0.4133(5) 0.8822(3) 0.0440(14) Uani 1 1 d . . . . .
H3 H 0.418524 0.366635 0.909523 0.053 Uiso 1 1 calc R . . . .
C15 C -0.0900(5) 0.3502(5) 0.7763(4) 0.0484(15) Uani 1 1 d . . . . .
H15 H -0.124138 0.301428 0.815137 0.058 Uiso 1 1 calc R . . . .
C9 C 0.2912(5) 0.2626(5) 0.7971(3) 0.0412(13) Uani 1 1 d . . . . .
H9 H 0.307183 0.214119 0.823229 0.049 Uiso 1 1 calc R . . . .
C2 C 0.4410(5) 0.5196(5) 0.9013(3) 0.0427(13) Uani 1 1 d . . . . .
H2 H 0.483302 0.547350 0.943543 0.051 Uiso 1 1 calc R . . . .
C10 C 0.1812(5) 0.1076(5) 0.7133(4) 0.0492(15) Uani 1 1 d . . . . .
H10A H 0.150933 0.099770 0.665274 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.122568 0.057830 0.745720 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.240006 0.088930 0.712675 0.074 Uiso 1 1 calc GR . . . .
F2 F -0.3045(12) 0.2649(11) 0.8829(6) 0.226(5) Uani 1 1 d . . . . .
F3 F -0.393(2) 0.2298(16) 0.9677(11) 0.51(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3129(12) 2_665 ?
Ru1 P1 2.3129(12) . ?
Ru1 P1 2.3129(12) 3_565 ?
Ru1 N1 2.178(4) 2_665 ?
Ru1 N1 2.178(4) 3_565 ?
Ru1 N1 2.178(4) . ?
P1 C6 1.835(5) . ?
P1 C17 1.829(5) . ?
P1 C11 1.825(5) . ?
P2 F1 1.600(4) 5_556 ?
P2 F1 1.600(4) 6_556 ?
P2 F1 1.600(4) 2 ?
P2 F1 1.600(4) 4_556 ?
P2 F1 1.600(4) 3 ?
P2 F1 1.600(4) . ?
N1 C5 1.367(6) . ?
N1 C1 1.336(6) . ?
P3 F2 1.598(13) 3_455 ?
P3 F2 1.598(13) 2_565 ?
P3 F2 1.598(13) . ?
P3 F3 1.376(13) 3_455 ?
P3 F3 1.375(13) 2_565 ?
P3 F3 1.375(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.370(7) . ?
C7 C8 1.425(7) . ?
C6 C5 1.401(7) . ?
C17 C22 1.390(7) . ?
C17 C18 1.394(6) . ?
C11 C16 1.389(7) . ?
C11 C12 1.397(7) . ?
C5 C4 1.413(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(7) . ?
C8 C9 1.358(8) . ?
C8 C10 1.505(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.375(8) . ?
C19 C20 1.384(8) . ?
C4 C3 1.418(8) . ?
C4 C9 1.414(8) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.378(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(9) . ?
C21 H21 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.396(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.351(9) . ?
C15 H15 0.9500 . ?
C9 H9 0.9500 . ?
C2 H2 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P1 101.36(4) 2_665 . ?
P1 Ru1 P1 101.36(4) 3_565 . ?
P1 Ru1 P1 101.36(4) 3_565 2_665 ?
N1 Ru1 P1 81.29(11) 2_665 2_665 ?
N1 Ru1 P1 87.16(11) . 2_665 ?
N1 Ru1 P1 170.28(11) . 3_565 ?
N1 Ru1 P1 81.29(11) . . ?
N1 Ru1 P1 170.28(11) 3_565 2_665 ?
N1 Ru1 P1 87.16(11) 3_565 . ?
N1 Ru1 P1 170.28(11) 2_665 . ?
N1 Ru1 P1 87.16(11) 2_665 3_565 ?
N1 Ru1 P1 81.29(11) 3_565 3_565 ?
N1 Ru1 N1 89.54(15) 2_665 . ?
N1 Ru1 N1 89.54(15) 3_565 . ?
N1 Ru1 N1 89.54(15) 3_565 2_665 ?
C6 P1 Ru1 101.59(15) . . ?
C17 P1 Ru1 130.63(15) . . ?
C17 P1 C6 102.4(2) . . ?
C11 P1 Ru1 113.43(15) . . ?
C11 P1 C6 103.9(2) . . ?
C11 P1 C17 101.7(2) . . ?
F1 P2 F1 89.9(2) . 3 ?
F1 P2 F1 89.9(2) 3 2 ?
F1 P2 F1 90.1(2) 6_556 2 ?
F1 P2 F1 90.1(2) 4_556 3 ?
F1 P2 F1 180.0(2) 2 5_556 ?
F1 P2 F1 90.1(2) . 6_556 ?
F1 P2 F1 90.1(2) 4_556 2 ?
F1 P2 F1 89.9(2) 4_556 6_556 ?
F1 P2 F1 90.1(2) . 5_556 ?
F1 P2 F1 90.1(2) 3 5_556 ?
F1 P2 F1 89.9(2) 6_556 5_556 ?
F1 P2 F1 180.0(2) 6_556 3 ?
F1 P2 F1 180.0 . 4_556 ?
F1 P2 F1 89.9(2) . 2 ?
F1 P2 F1 89.9(2) 4_556 5_556 ?
C5 N1 Ru1 120.0(3) . . ?
C1 N1 Ru1 122.1(3) . . ?
C1 N1 C5 117.9(4) . . ?
F2 P3 F2 82.0(7) . 3_455 ?
F2 P3 F2 82.0(7) 2_565 3_455 ?
F2 P3 F2 82.0(7) . 2_565 ?
F3 P3 F2 80.5(9) 2_565 2_565 ?
F3 P3 F2 80.5(9) 3_455 3_455 ?
F3 P3 F2 90.2(14) . 3_455 ?
F3 P3 F2 161.6(11) 2_565 3_455 ?
F3 P3 F2 161.6(11) 3_455 . ?
F3 P3 F2 161.6(11) . 2_565 ?
F3 P3 F2 90.2(14) 3_455 2_565 ?
F3 P3 F2 80.5(9) . . ?
F3 P3 F2 90.2(14) 2_565 . ?
F3 P3 F3 104.9(13) . 3_455 ?
F3 P3 F3 104.9(12) 2_565 . ?
F3 P3 F3 104.9(12) 2_565 3_455 ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C6 P1 123.1(4) . . ?
C7 C6 C5 120.9(4) . . ?
C5 C6 P1 116.0(3) . . ?
C22 C17 P1 119.7(4) . . ?
C22 C17 C18 118.7(4) . . ?
C18 C17 P1 121.5(4) . . ?
C16 C11 P1 121.7(4) . . ?
C16 C11 C12 118.8(5) . . ?
C12 C11 P1 119.3(4) . . ?
N1 C5 C6 120.0(4) . . ?
N1 C5 C4 121.7(4) . . ?
C6 C5 C4 118.3(5) . . ?
C11 C16 H16 119.7 . . ?
C11 C16 C15 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C7 C8 C10 120.2(5) . . ?
C9 C8 C7 118.6(5) . . ?
C9 C8 C10 121.2(5) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(5) . . ?
C21 C22 H22 119.6 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 C9 119.8(5) . . ?
C9 C4 C3 122.1(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 120.2 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(5) . . ?
C15 C14 H14 119.6 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(5) . . ?
C2 C1 H1 118.4 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.5 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.2 . . ?
C8 C9 C4 121.4(5) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C6 C7 -170.3(4) . . . . ?
Ru1 P1 C6 C5 10.2(4) . . . . ?
Ru1 P1 C17 C22 25.9(5) . . . . ?
Ru1 P1 C17 C18 -158.3(3) . . . . ?
Ru1 P1 C11 C16 -92.9(4) . . . . ?
Ru1 P1 C11 C12 82.4(4) . . . . ?
Ru1 N1 C5 C6 -4.0(6) . . . . ?
Ru1 N1 C5 C4 174.9(3) . . . . ?
Ru1 N1 C1 C2 -177.0(4) . . . . ?
P1 C6 C5 N1 -5.1(6) . . . . ?
P1 C6 C5 C4 176.0(4) . . . . ?
P1 C17 C22 C21 177.0(4) . . . . ?
P1 C17 C18 C19 -176.7(4) . . . . ?
P1 C11 C16 C15 173.7(4) . . . . ?
P1 C11 C12 C13 -174.3(4) . . . . ?
N1 C5 C4 C3 2.8(7) . . . . ?
N1 C5 C4 C9 -175.7(5) . . . . ?
N1 C1 C2 C3 1.5(9) . . . . ?
C7 C6 C5 N1 175.4(4) . . . . ?
C7 C6 C5 C4 -3.5(7) . . . . ?
C7 C8 C9 C4 -0.6(8) . . . . ?
C6 P1 C17 C22 -91.4(4) . . . . ?
C6 P1 C17 C18 84.4(4) . . . . ?
C6 P1 C11 C16 16.5(5) . . . . ?
C6 P1 C11 C12 -168.2(4) . . . . ?
C6 C7 C8 C9 0.3(8) . . . . ?
C6 C7 C8 C10 179.3(5) . . . . ?
C6 C5 C4 C3 -178.3(5) . . . . ?
C6 C5 C4 C9 3.2(7) . . . . ?
C17 P1 C6 C7 -33.8(4) . . . . ?
C17 P1 C6 C5 146.7(3) . . . . ?
C17 P1 C11 C16 122.6(4) . . . . ?
C17 P1 C11 C12 -62.1(4) . . . . ?
C17 C22 C21 C20 -0.2(8) . . . . ?
C11 P1 C6 C7 71.8(4) . . . . ?
C11 P1 C6 C5 -107.7(4) . . . . ?
C11 P1 C17 C22 161.3(4) . . . . ?
C11 P1 C17 C18 -22.9(4) . . . . ?
C11 C16 C15 C14 1.7(9) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C5 N1 C1 C2 2.1(8) . . . . ?
C5 C4 C3 C2 0.8(8) . . . . ?
C5 C4 C9 C8 -1.2(8) . . . . ?
C16 C11 C12 C13 1.2(7) . . . . ?
C12 C11 C16 C15 -1.6(8) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C8 C7 C6 P1 -177.6(4) . . . . ?
C8 C7 C6 C5 1.8(7) . . . . ?
C22 C17 C18 C19 -0.8(8) . . . . ?
C13 C14 C15 C16 -1.2(9) . . . . ?
C19 C20 C21 C22 -1.0(8) . . . . ?
C4 C3 C2 C1 -2.8(9) . . . . ?
C18 C17 C22 C21 1.1(7) . . . . ?
C18 C19 C20 C21 1.3(8) . . . . ?
C20 C19 C18 C17 -0.4(8) . . . . ?
C1 N1 C5 C6 176.9(4) . . . . ?
C1 N1 C5 C4 -4.2(7) . . . . ?
C3 C4 C9 C8 -179.6(6) . . . . ?
C9 C4 C3 C2 179.3(6) . . . . ?
C10 C8 C9 C4 -179.6(5) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 0.000 624.5 73.7 ?
2 0.333 0.667 0.370 10.3 0.0 ?
3 0.667 0.333 0.630 10.3 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'
# start Validation Reply Form
_vrf_PLAT214_deh322              
;
PROBLEM: Atom F3        (Anion/Solvent) ADP max/min Ratio        5.7 prolat
RESPONSE: Due to unresolved disorder in the counter-ion.
;
####################################################################### 
# 
# 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_deh265_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2054107'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_deh265_sq_sq        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Checked. Not deemed to affect results.
;
# end Validation Reply Form
_audit_creation_date             2020-12-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H20 B), C66 H54 Fe N3 P3'
_chemical_formula_sum            'C114 H94 B2 Fe N3 P3'
_chemical_formula_weight         1676.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2667(14)
_cell_length_b                   15.9297(14)
_cell_length_c                   40.090(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.585(3)
_cell_angle_gamma                90
_cell_volume                     9613.5(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1019 before and 0.0831 after correction.
The Ratio of minimum to maximum transmission is 0.7230.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            187695
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13373
_reflns_number_total             16781
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         16781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.1147
_refine_ls_restrained_S_all      1.190
_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)+(0.0468P)²+89.6885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2579
_refine_ls_wR_factor_ref         0.2693
_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.a Aromatic/amide H refined with riding coordinates:
 C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C110(H110), C111(H111), C112(H112), C113(H113),
 C114(H114), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83),
  C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C1(H1), C2(H2),
 C3(H3), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C51(H51), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C32(H32A,H32B,H32C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_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
B1 B 0.1717(6) 0.2277(5) 0.22594(19) 0.0308(18) Uani 1 1 d . . . . .
C91 C 0.2713(5) 0.2328(5) 0.25003(18) 0.0351(17) Uani 1 1 d . . . . .
C92 C 0.3408(5) 0.1789(5) 0.24789(18) 0.0349(17) Uani 1 1 d . . . . .
H92 H 0.332646 0.137009 0.230800 0.042 Uiso 1 1 calc R U . . .
C93 C 0.4223(5) 0.1825(5) 0.26937(19) 0.0394(18) Uani 1 1 d . . . . .
H93 H 0.468387 0.144139 0.266865 0.047 Uiso 1 1 calc R U . . .
C94 C 0.4352(6) 0.2440(5) 0.29482(19) 0.042(2) Uani 1 1 d . . . . .
H94 H 0.490351 0.248355 0.309682 0.051 Uiso 1 1 calc R U . . .
C95 C 0.3671(6) 0.2972(5) 0.29780(19) 0.0408(19) Uani 1 1 d . . . . .
H95 H 0.374540 0.339184 0.314850 0.049 Uiso 1 1 calc R U . . .
C96 C 0.2882(5) 0.2901(5) 0.27635(16) 0.0332(17) Uani 1 1 d . . . . .
H96 H 0.241603 0.327056 0.279658 0.040 Uiso 1 1 calc R U . . .
C97 C 0.1442(5) 0.3122(4) 0.20234(16) 0.0269(15) Uani 1 1 d . . . . .
C98 C 0.1688(5) 0.3933(5) 0.21269(18) 0.0359(17) Uani 1 1 d . . . . .
H98 H 0.204076 0.400423 0.234369 0.043 Uiso 1 1 calc R U . . .
C99 C 0.1452(6) 0.4642(5) 0.1934(2) 0.043(2) Uani 1 1 d . . . . .
H99 H 0.163809 0.518169 0.201837 0.052 Uiso 1 1 calc R U . . .
C100 C 0.0935(6) 0.4556(5) 0.16118(19) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.077237 0.503059 0.147173 0.050 Uiso 1 1 calc R U . . .
C101 C 0.0673(5) 0.3762(5) 0.15064(18) 0.0368(18) Uani 1 1 d . . . . .
H101 H 0.031173 0.368884 0.129147 0.044 Uiso 1 1 calc R U . . .
C102 C 0.0923(5) 0.3064(5) 0.17052(17) 0.0348(17) Uani 1 1 d . . . . .
H102 H 0.073174 0.252534 0.162090 0.042 Uiso 1 1 calc R U . . .
C103 C 0.1012(5) 0.2174(5) 0.25293(16) 0.0283(15) Uani 1 1 d . . . . .
C104 C 0.0287(5) 0.2693(5) 0.25387(18) 0.0351(17) Uani 1 1 d . . . . .
H104 H 0.016088 0.312290 0.237335 0.042 Uiso 1 1 calc R U . . .
C105 C -0.0258(6) 0.2609(5) 0.2780(2) 0.046(2) Uani 1 1 d . . . . .
H105 H -0.074240 0.298429 0.277978 0.055 Uiso 1 1 calc R U . . .
C106 C -0.0103(6) 0.1981(6) 0.3024(2) 0.048(2) Uani 1 1 d . . . . .
H106 H -0.047296 0.192197 0.319099 0.057 Uiso 1 1 calc R U . . .
C107 C 0.0597(5) 0.1450(5) 0.30159(19) 0.0395(19) Uani 1 1 d . . . . .
H107 H 0.070997 0.100798 0.317626 0.047 Uiso 1 1 calc R U . . .
C108 C 0.1137(6) 0.1552(5) 0.27785(19) 0.0391(18) Uani 1 1 d . . . . .
H108 H 0.162508 0.117932 0.278346 0.047 Uiso 1 1 calc R U . . .
C109 C 0.1651(5) 0.1463(4) 0.20060(17) 0.0306(16) Uani 1 1 d . . . . .
C110 C 0.1011(5) 0.0824(5) 0.19850(19) 0.0369(18) Uani 1 1 d . . . . .
H110 H 0.058903 0.084396 0.213431 0.044 Uiso 1 1 calc R U . . .
C111 C 0.0965(6) 0.0174(5) 0.1760(2) 0.050(2) Uani 1 1 d . . . . .
H111 H 0.050196 -0.022721 0.175183 0.060 Uiso 1 1 calc R U . . .
C112 C 0.1563(7) 0.0089(5) 0.1548(2) 0.051(2) Uani 1 1 d . . . . .
H112 H 0.153874 -0.037712 0.139951 0.061 Uiso 1 1 calc R U . . .
C113 C 0.2200(7) 0.0687(6) 0.1554(2) 0.057(3) Uani 1 1 d . . . . .
H113 H 0.261637 0.064231 0.140292 0.068 Uiso 1 1 calc R U . . .
C114 C 0.2255(6) 0.1379(5) 0.17820(19) 0.0408(19) Uani 1 1 d . . . . .
H114 H 0.270810 0.178825 0.178155 0.049 Uiso 1 1 calc R U . . .
B2 B 0.8581(5) 0.7466(5) 0.52380(19) 0.0282(17) Uani 1 1 d . . . . .
C67 C 0.8491(5) 0.7453(4) 0.48220(17) 0.0292(16) Uani 1 1 d . . . . .
C68 C 0.8477(5) 0.8181(5) 0.46219(19) 0.0355(17) Uani 1 1 d . . . . .
H68 H 0.853338 0.871370 0.473022 0.043 Uiso 1 1 calc R U . . .
C69 C 0.8383(6) 0.8148(6) 0.42720(19) 0.043(2) Uani 1 1 d . . . . .
H69 H 0.838566 0.865489 0.414749 0.052 Uiso 1 1 calc R U . . .
C70 C 0.8288(5) 0.7404(6) 0.41036(18) 0.042(2) Uani 1 1 d . . . . .
H70 H 0.823924 0.738288 0.386443 0.051 Uiso 1 1 calc R U . . .
C71 C 0.8264(5) 0.6664(5) 0.42957(19) 0.0406(19) Uani 1 1 d . . . . .
H71 H 0.818922 0.613379 0.418650 0.049 Uiso 1 1 calc R U . . .
C72 C 0.8349(5) 0.6717(5) 0.46438(18) 0.0369(18) Uani 1 1 d . . . . .
H72 H 0.830613 0.621364 0.476692 0.044 Uiso 1 1 calc R U . . .
C73 C 0.9181(5) 0.6678(4) 0.54059(17) 0.0272(15) Uani 1 1 d . . . . .
C74 C 0.9831(5) 0.6262(4) 0.52569(18) 0.0344(17) Uani 1 1 d . . . . .
H74 H 0.991446 0.643610 0.503775 0.041 Uiso 1 1 calc R U . . .
C75 C 1.0357(5) 0.5614(5) 0.54102(19) 0.0364(17) Uani 1 1 d . . . . .
H75 H 1.077874 0.535062 0.529498 0.044 Uiso 1 1 calc R U . . .
C76 C 1.0265(5) 0.5354(5) 0.5731(2) 0.0407(19) Uani 1 1 d . . . . .
H76 H 1.061866 0.490963 0.583881 0.049 Uiso 1 1 calc R U . . .
C77 C 0.9640(5) 0.5758(5) 0.58926(19) 0.0365(18) Uani 1 1 d . . . . .
H77 H 0.956853 0.559012 0.611391 0.044 Uiso 1 1 calc R U . . .
C78 C 0.9128(5) 0.6395(5) 0.57334(18) 0.0364(18) Uani 1 1 d . . . . .
H78 H 0.871378 0.666050 0.585169 0.044 Uiso 1 1 calc R U . . .
C79 C 0.9080(5) 0.8313(4) 0.54148(17) 0.0315(16) Uani 1 1 d . . . . .
C80 C 0.9731(5) 0.8742(5) 0.52807(19) 0.0393(18) Uani 1 1 d . . . . .
H80 H 0.988759 0.854208 0.507525 0.047 Uiso 1 1 calc R U . . .
C81 C 1.0172(6) 0.9456(5) 0.5431(2) 0.046(2) Uani 1 1 d . . . . .
H81 H 1.059975 0.973853 0.532492 0.056 Uiso 1 1 calc R U . . .
C82 C 0.9979(6) 0.9734(5) 0.5730(2) 0.046(2) Uani 1 1 d . . . . .
H82 H 1.027279 1.021454 0.583487 0.055 Uiso 1 1 calc R U . . .
C83 C 0.9357(6) 0.9320(5) 0.5881(2) 0.048(2) Uani 1 1 d . . . . .
H83 H 0.922063 0.951256 0.609022 0.057 Uiso 1 1 calc R U . . .
C84 C 0.8931(6) 0.8620(5) 0.57241(18) 0.0388(18) Uani 1 1 d . . . . .
H84 H 0.851406 0.833560 0.583499 0.047 Uiso 1 1 calc R U . . .
C85 C 0.7562(5) 0.7383(4) 0.53129(16) 0.0290(16) Uani 1 1 d . . . . .
C86 C 0.7026(5) 0.8065(5) 0.5362(2) 0.043(2) Uani 1 1 d . . . . .
H86 H 0.727923 0.861130 0.537192 0.052 Uiso 1 1 calc R U . . .
C87 C 0.6135(6) 0.7985(7) 0.5398(3) 0.060(3) Uani 1 1 d . . . . .
H87 H 0.579792 0.846994 0.543046 0.072 Uiso 1 1 calc R U . . .
C88 C 0.5742(7) 0.7196(8) 0.5385(3) 0.071(3) Uani 1 1 d . . . . .
H88 H 0.513559 0.712899 0.540640 0.085 Uiso 1 1 calc R U . . .
C89 C 0.6282(7) 0.6499(7) 0.5340(2) 0.056(2) Uani 1 1 d . . . . .
H89 H 0.603762 0.595019 0.533648 0.067 Uiso 1 1 calc R U . . .
C90 C 0.7139(5) 0.6595(5) 0.53012(18) 0.0387(18) Uani 1 1 d . . . . .
H90 H 0.747066 0.610954 0.526433 0.046 Uiso 1 1 calc R U . . .
C1 C 0.1109(4) 0.6862(4) 0.37686(16) 0.0233(14) Uani 1 1 d . . . . .
H1 H 0.101767 0.652383 0.357073 0.028 Uiso 1 1 calc R U . . .
C2 C 0.0438(5) 0.6868(4) 0.39745(17) 0.0286(15) Uani 1 1 d . . . . .
H2 H -0.009048 0.655103 0.391172 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0560(5) 0.7332(4) 0.42621(17) 0.0316(16) Uani 1 1 d . . . . .
H3 H 0.013495 0.731510 0.441024 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1317(5) 0.7837(5) 0.43387(17) 0.0346(17) Uani 1 1 d . . . . .
C5 C 0.1960(4) 0.7816(4) 0.41166(16) 0.0245(14) Uani 1 1 d . . . . .
C6 C 0.2699(5) 0.8332(4) 0.41847(16) 0.0234(14) Uani 1 1 d . . . . .
C7 C 0.2846(5) 0.8829(4) 0.44697(16) 0.0296(16) Uani 1 1 d . . . . .
H7 H 0.337222 0.915686 0.451603 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2224(6) 0.8859(5) 0.46941(19) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.1471(5) 0.8364(5) 0.46214(18) 0.0376(18) Uani 1 1 d . . . . .
H9 H 0.104378 0.838372 0.476855 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2358(8) 0.9458(6) 0.4990(2) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.239440 0.914047 0.520164 0.100 Uiso 1 1 calc R U . . .
H10B H 0.185616 0.984948 0.496968 0.100 Uiso 1 1 calc R U . . .
H10C H 0.290971 0.977397 0.499235 0.100 Uiso 1 1 calc R U . . .
C11 C 0.4548(5) 0.8467(4) 0.41375(17) 0.0317(16) Uani 1 1 d . . . . .
C12 C 0.4935(6) 0.9265(5) 0.4182(2) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.463389 0.973633 0.407248 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5750(7) 0.9370(6) 0.4385(2) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.601165 0.991203 0.440966 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6195(6) 0.8690(6) 0.4554(2) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.674930 0.877052 0.469757 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5826(5) 0.7902(5) 0.45109(19) 0.0403(19) Uani 1 1 d . . . . .
H15 H 0.612732 0.743310 0.462314 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5022(5) 0.7795(5) 0.43057(17) 0.0339(16) Uani 1 1 d . . . . .
H16 H 0.477746 0.724683 0.427643 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3294(5) 0.9325(4) 0.36745(16) 0.0240(14) Uani 1 1 d . . . . .
C18 C 0.3794(5) 0.9514(4) 0.34225(19) 0.0345(17) Uani 1 1 d . . . . .
H18 H 0.420796 0.911866 0.336275 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3682(6) 1.0276(5) 0.3263(2) 0.043(2) Uani 1 1 d . . . . .
H19 H 0.401524 1.039741 0.308836 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3105(6) 1.0868(5) 0.3345(2) 0.0412(19) Uani 1 1 d . . . . .
H20 H 0.305835 1.139986 0.323627 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2593(5) 1.0687(5) 0.3587(2) 0.0402(19) Uani 1 1 d . . . . .
H21 H 0.217838 1.108949 0.364082 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2676(5) 0.9936(5) 0.37511(18) 0.0329(17) Uani 1 1 d . . . . .
H22 H 0.231841 0.981830 0.391801 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1616(4) 0.6420(4) 0.29831(16) 0.0249(14) Uani 1 1 d . . . . .
H23 H 0.155758 0.698326 0.290515 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1124(5) 0.5802(4) 0.27849(18) 0.0329(17) Uani 1 1 d . . . . .
H24 H 0.075922 0.595157 0.257768 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1167(5) 0.4991(4) 0.28886(17) 0.0297(16) Uani 1 1 d . . . . .
H25 H 0.083349 0.456698 0.275754 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1720(5) 0.4793(4) 0.31960(16) 0.0256(15) Uani 1 1 d . . . . .
C27 C 0.2217(4) 0.5449(4) 0.33818(15) 0.0179(13) Uani 1 1 d . . . . .
C28 C 0.2774(4) 0.5246(4) 0.36876(15) 0.0198(13) Uani 1 1 d . . . . .
C29 C 0.2831(5) 0.4413(4) 0.37898(15) 0.0243(15) Uani 1 1 d . . . . .
H29 H 0.320571 0.428541 0.399732 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2397(5) 0.3775(4) 0.36184(17) 0.0292(16) Uani 1 1 d . . . . .
C31 C 0.1818(5) 0.3959(4) 0.33267(17) 0.0296(16) Uani 1 1 d . . . . .
H31 H 0.147456 0.352030 0.320935 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2529(6) 0.2877(4) 0.37332(19) 0.0397(19) Uani 1 1 d . . . . .
H32A H 0.305610 0.264760 0.365628 0.060 Uiso 1 1 calc R U . . .
H32B H 0.200616 0.254582 0.363749 0.060 Uiso 1 1 calc R U . . .
H32C H 0.260936 0.285422 0.398075 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4465(5) 0.5652(4) 0.40446(17) 0.0277(15) Uani 1 1 d . . . . .
C34 C 0.4945(5) 0.5645(5) 0.43717(18) 0.0389(19) Uani 1 1 d . . . . .
H34 H 0.469141 0.588061 0.455136 0.047 Uiso 1 1 calc R U . . .
C35 C 0.5796(6) 0.5297(6) 0.4439(2) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.611975 0.530144 0.466292 0.068 Uiso 1 1 calc R U . . .
C36 C 0.6166(6) 0.4946(6) 0.4180(3) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.674224 0.470271 0.422349 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5673(6) 0.4955(6) 0.3848(2) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.592238 0.471963 0.366759 0.067 Uiso 1 1 calc R U . . .
C38 C 0.4859(5) 0.5290(5) 0.37863(18) 0.0370(18) Uani 1 1 d . . . . .
H38 H 0.453908 0.528360 0.356177 0.044 Uiso 1 1 calc R U . . .
C39 C 0.2932(5) 0.6110(4) 0.43299(15) 0.0242(14) Uani 1 1 d . . . . .
C40 C 0.3294(5) 0.6640(4) 0.45982(16) 0.0275(15) Uani 1 1 d . . . . .
H40 H 0.377366 0.700173 0.457359 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2956(5) 0.6640(5) 0.48971(17) 0.0352(17) Uani 1 1 d . . . . .
H41 H 0.321783 0.699158 0.507778 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2247(5) 0.6140(5) 0.49382(18) 0.0373(18) Uani 1 1 d . . . . .
H42 H 0.201720 0.615248 0.514423 0.045 Uiso 1 1 calc R U . . .
C43 C 0.1869(5) 0.5614(4) 0.46752(18) 0.0308(16) Uani 1 1 d . . . . .
H43 H 0.138175 0.526377 0.470208 0.037 Uiso 1 1 calc R U . . .
C44 C 0.2205(5) 0.5601(4) 0.43742(17) 0.0298(16) Uani 1 1 d . . . . .
H44 H 0.194134 0.524451 0.419542 0.036 Uiso 1 1 calc R U . . .
C45 C 0.1572(5) 0.8511(4) 0.32681(17) 0.0274(15) Uani 1 1 d . . . . .
H45 H 0.133412 0.840600 0.346859 0.033 Uiso 1 1 calc R U . . .
C46 C 0.1146(5) 0.9124(4) 0.30401(17) 0.0276(15) Uani 1 1 d . . . . .
H46 H 0.064467 0.942125 0.309057 0.033 Uiso 1 1 calc R U . . .
C47 C 0.1461(5) 0.9281(5) 0.27497(18) 0.0321(16) Uani 1 1 d . . . . .
H47 H 0.120919 0.971226 0.260010 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2173(5) 0.8790(5) 0.26747(18) 0.0322(16) Uani 1 1 d . . . . .
C49 C 0.2588(5) 0.8208(4) 0.29186(16) 0.0260(15) Uani 1 1 d . . . . .
C50 C 0.3292(5) 0.7715(4) 0.28409(17) 0.0307(16) Uani 1 1 d . . . . .
C51 C 0.3533(5) 0.7744(5) 0.25240(18) 0.0341(17) Uani 1 1 d . . . . .
H51 H 0.399032 0.738735 0.247154 0.041 Uiso 1 1 calc R U . . .
C52 C 0.3096(5) 0.8307(4) 0.22772(17) 0.0321(16) Uani 1 1 d . . . . .
C53 C 0.2467(5) 0.8837(5) 0.23559(17) 0.0319(16) Uani 1 1 d . . . . .
H53 H 0.221665 0.924621 0.219562 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3351(6) 0.8309(5) 0.19269(17) 0.0383(18) Uani 1 1 d . . . . .
H54A H 0.396978 0.849032 0.194287 0.058 Uiso 1 1 calc R U . . .
H54B H 0.296286 0.869550 0.178029 0.058 Uiso 1 1 calc R U . . .
H54C H 0.328485 0.774122 0.183157 0.058 Uiso 1 1 calc R U . . .
C55 C 0.4955(5) 0.7631(4) 0.32978(17) 0.0278(15) Uani 1 1 d . . . . .
C56 C 0.5491(5) 0.7465(5) 0.36048(17) 0.0305(16) Uani 1 1 d . . . . .
H56 H 0.527556 0.710377 0.376125 0.037 Uiso 1 1 calc R U . . .
C57 C 0.6299(5) 0.7796(6) 0.3688(2) 0.0426(19) Uani 1 1 d . . . . .
H57 H 0.664970 0.765677 0.389924 0.051 Uiso 1 1 calc R U . . .
C58 C 0.6638(6) 0.8340(5) 0.3472(2) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.720630 0.859005 0.353500 0.054 Uiso 1 1 calc R U . . .
C59 C 0.6131(5) 0.8502(5) 0.3168(2) 0.045(2) Uani 1 1 d . . . . .
H59 H 0.636409 0.885713 0.301345 0.054 Uiso 1 1 calc R U . . .
C60 C 0.5287(5) 0.8172(5) 0.3074(2) 0.0369(18) Uani 1 1 d . . . . .
H60 H 0.494014 0.830922 0.286116 0.044 Uiso 1 1 calc R U . . .
C61 C 0.4202(5) 0.6161(4) 0.29886(16) 0.0271(15) Uani 1 1 d . . . . .
C62 C 0.3575(5) 0.5692(5) 0.2784(2) 0.0373(18) Uani 1 1 d . . . . .
H62 H 0.296954 0.585814 0.275428 0.045 Uiso 1 1 calc R U . . .
C63 C 0.3806(6) 0.4991(5) 0.2622(2) 0.0419(19) Uani 1 1 d . . . . .
H63 H 0.336397 0.468194 0.247784 0.050 Uiso 1 1 calc R U . . .
C64 C 0.4688(6) 0.4728(5) 0.2669(2) 0.045(2) Uani 1 1 d . . . . .
H64 H 0.484821 0.423064 0.256347 0.054 Uiso 1 1 calc R U . . .
C65 C 0.5329(6) 0.5201(5) 0.2872(2) 0.0400(19) Uani 1 1 d . . . . .
H65 H 0.593575 0.503992 0.289992 0.048 Uiso 1 1 calc R U . . .
C66 C 0.5081(5) 0.5909(4) 0.30354(18) 0.0324(16) Uani 1 1 d . . . . .
H66 H 0.551845 0.622308 0.317990 0.039 Uiso 1 1 calc R U . . .
Fe1 Fe 0.28712(6) 0.71943(5) 0.35581(2) 0.0187(2) Uani 1 1 d . . . . .
N1 N 0.1852(3) 0.7299(3) 0.38356(12) 0.0204(11) Uani 1 1 d . . . . .
N2 N 0.2155(3) 0.6273(3) 0.32707(12) 0.0196(11) Uani 1 1 d . . . . .
N3 N 0.2277(3) 0.8075(3) 0.32199(12) 0.0197(11) Uani 1 1 d . . . . .
P1 P 0.34616(12) 0.83044(10) 0.38799(4) 0.0216(4) Uani 1 1 d . . . . .
P2 P 0.33465(12) 0.61174(10) 0.39268(4) 0.0204(4) Uani 1 1 d . . . . .
P3 P 0.38805(11) 0.71261(10) 0.31987(4) 0.0204(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C91 1.662(11) . ?
B1 C97 1.658(10) . ?
B1 C103 1.657(10) . ?
B1 C109 1.641(10) . ?
C91 C92 1.379(11) . ?
C91 C96 1.386(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.391(11) . ?
C93 H93 0.9500 . ?
C93 C94 1.404(11) . ?
C94 H94 0.9500 . ?
C94 C95 1.362(12) . ?
C95 H95 0.9500 . ?
C95 C96 1.362(11) . ?
C96 H96 0.9500 . ?
C97 C98 1.389(10) . ?
C97 C102 1.388(10) . ?
C98 H98 0.9500 . ?
C98 C99 1.383(11) . ?
C99 H99 0.9500 . ?
C99 C100 1.403(11) . ?
C100 H100 0.9500 . ?
C100 C101 1.372(11) . ?
C101 H101 0.9500 . ?
C101 C102 1.384(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.387(10) . ?
C103 C108 1.397(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(11) . ?
C105 H105 0.9500 . ?
C105 C106 1.391(12) . ?
C106 H106 0.9500 . ?
C106 C107 1.368(12) . ?
C107 H107 0.9500 . ?
C107 C108 1.369(11) . ?
C108 H108 0.9500 . ?
C109 C110 1.403(11) . ?
C109 C114 1.398(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.367(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.353(13) . ?
C112 H112 0.9500 . ?
C112 C113 1.357(14) . ?
C113 H113 0.9500 . ?
C113 C114 1.427(11) . ?
C114 H114 0.9500 . ?
B2 C67 1.651(10) . ?
B2 C73 1.633(10) . ?
B2 C79 1.650(11) . ?
B2 C85 1.637(11) . ?
C67 C68 1.408(10) . ?
C67 C72 1.371(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.387(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.359(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.411(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.405(10) . ?
C73 C78 1.403(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.379(11) . ?
C76 H76 0.9500 . ?
C76 C77 1.398(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.372(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.386(10) . ?
C79 C84 1.387(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.405(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.354(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.376(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.387(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(11) . ?
C85 C90 1.408(10) . ?
C86 H86 0.9500 . ?
C86 C87 1.397(12) . ?
C87 H87 0.9500 . ?
C87 C88 1.389(15) . ?
C88 H88 0.9500 . ?
C88 C89 1.413(15) . ?
C89 H89 0.9500 . ?
C89 C90 1.351(12) . ?
C90 H90 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.418(9) . ?
C1 N1 1.320(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(11) . ?
C4 C5 1.431(9) . ?
C4 C9 1.399(10) . ?
C5 C6 1.386(9) . ?
C5 N1 1.382(8) . ?
C6 C7 1.378(9) . ?
C6 P1 1.823(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(10) . ?
C8 C9 1.384(11) . ?
C8 C10 1.512(11) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.401(11) . ?
C11 C16 1.399(10) . ?
C11 P1 1.821(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(10) . ?
C17 C22 1.424(10) . ?
C17 P1 1.822(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.360(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.403(10) . ?
C23 N2 1.321(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.355(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(10) . ?
C26 C27 1.426(9) . ?
C26 C31 1.427(9) . ?
C27 C28 1.409(9) . ?
C27 N2 1.384(8) . ?
C28 C29 1.388(8) . ?
C28 P2 1.825(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.339(10) . ?
C30 C31 1.375(10) . ?
C30 C32 1.505(9) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.392(10) . ?
C33 C38 1.405(10) . ?
C33 P2 1.849(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.415(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.337(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.406(9) . ?
C39 C44 1.409(10) . ?
C39 P2 1.831(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.420(9) . ?
C45 N3 1.322(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.355(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.411(10) . ?
C48 C49 1.418(9) . ?
C48 C53 1.425(10) . ?
C49 C50 1.407(10) . ?
C49 N3 1.385(8) . ?
C50 C51 1.381(10) . ?
C50 P3 1.821(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.417(10) . ?
C52 C53 1.355(10) . ?
C52 C54 1.519(9) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.385(10) . ?
C55 C60 1.400(10) . ?
C55 P3 1.810(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.332(11) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.357(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.373(10) . ?
C61 C66 1.383(10) . ?
C61 P3 1.858(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.367(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(10) . ?
C66 H66 0.9500 . ?
Fe1 N1 2.065(5) . ?
Fe1 N2 2.063(5) . ?
Fe1 N3 2.054(5) . ?
Fe1 P1 2.2837(19) . ?
Fe1 P2 2.3014(18) . ?
Fe1 P3 2.2808(18) . ?

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
C97 B1 C91 114.4(6) . . ?
C103 B1 C91 104.9(5) . . ?
C103 B1 C97 108.9(6) . . ?
C109 B1 C91 110.8(6) . . ?
C109 B1 C97 107.7(5) . . ?
C109 B1 C103 110.2(6) . . ?
C92 C91 B1 125.0(7) . . ?
C92 C91 C96 114.1(7) . . ?
C96 C91 B1 120.7(6) . . ?
C91 C92 H92 118.2 . . ?
C91 C92 C93 123.6(7) . . ?
C93 C92 H92 118.2 . . ?
C92 C93 H93 120.6 . . ?
C92 C93 C94 118.8(8) . . ?
C94 C93 H93 120.6 . . ?
C93 C94 H94 120.6 . . ?
C95 C94 C93 118.8(8) . . ?
C95 C94 H94 120.6 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(7) . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 117.7 . . ?
C95 C96 C91 124.6(8) . . ?
C95 C96 H96 117.7 . . ?
C98 C97 B1 123.6(6) . . ?
C102 C97 B1 121.5(6) . . ?
C102 C97 C98 114.9(6) . . ?
C97 C98 H98 118.0 . . ?
C99 C98 C97 124.1(7) . . ?
C99 C98 H98 118.0 . . ?
C98 C99 H99 120.4 . . ?
C98 C99 C100 119.3(7) . . ?
C100 C99 H99 120.4 . . ?
C99 C100 H100 121.2 . . ?
C101 C100 C99 117.6(7) . . ?
C101 C100 H100 121.2 . . ?
C100 C101 H101 119.2 . . ?
C100 C101 C102 121.7(7) . . ?
C102 C101 H101 119.2 . . ?
C97 C102 H102 118.8 . . ?
C101 C102 C97 122.4(7) . . ?
C101 C102 H102 118.8 . . ?
C104 C103 B1 124.5(6) . . ?
C104 C103 C108 114.8(6) . . ?
C108 C103 B1 120.7(6) . . ?
C103 C104 H104 118.8 . . ?
C105 C104 C103 122.4(7) . . ?
C105 C104 H104 118.8 . . ?
C104 C105 H105 119.7 . . ?
C104 C105 C106 120.6(8) . . ?
C106 C105 H105 119.7 . . ?
C105 C106 H106 121.0 . . ?
C107 C106 C105 118.1(8) . . ?
C107 C106 H106 121.0 . . ?
C106 C107 H107 119.8 . . ?
C106 C107 C108 120.5(7) . . ?
C108 C107 H107 119.8 . . ?
C103 C108 H108 118.2 . . ?
C107 C108 C103 123.7(7) . . ?
C107 C108 H108 118.2 . . ?
C110 C109 B1 125.6(7) . . ?
C114 C109 B1 119.6(7) . . ?
C114 C109 C110 114.8(7) . . ?
C109 C110 H110 118.4 . . ?
C111 C110 C109 123.2(8) . . ?
C111 C110 H110 118.4 . . ?
C110 C111 H111 119.2 . . ?
C112 C111 C110 121.6(9) . . ?
C112 C111 H111 119.2 . . ?
C111 C112 H112 120.8 . . ?
C111 C112 C113 118.5(8) . . ?
C113 C112 H112 120.8 . . ?
C112 C113 H113 119.4 . . ?
C112 C113 C114 121.2(9) . . ?
C114 C113 H113 119.4 . . ?
C109 C114 C113 120.7(8) . . ?
C109 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
C73 B2 C67 110.7(6) . . ?
C73 B2 C79 105.3(6) . . ?
C73 B2 C85 110.4(6) . . ?
C79 B2 C67 113.5(6) . . ?
C85 B2 C67 105.2(6) . . ?
C85 B2 C79 111.9(6) . . ?
C68 C67 B2 123.8(6) . . ?
C72 C67 B2 121.1(6) . . ?
C72 C67 C68 114.9(6) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 C67 122.2(7) . . ?
C69 C68 H68 118.9 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.4(7) . . ?
C70 C69 H69 119.3 . . ?
C69 C70 H70 121.1 . . ?
C69 C70 C71 117.8(7) . . ?
C71 C70 H70 121.1 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(7) . . ?
C72 C71 H71 120.2 . . ?
C67 C72 C71 123.9(7) . . ?
C67 C72 H72 118.0 . . ?
C71 C72 H72 118.0 . . ?
C74 C73 B2 125.1(6) . . ?
C78 C73 B2 121.1(6) . . ?
C78 C73 C74 113.7(6) . . ?
C73 C74 H74 118.0 . . ?
C75 C74 C73 124.1(7) . . ?
C75 C74 H74 118.0 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(7) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 120.7 . . ?
C75 C76 C77 118.6(7) . . ?
C77 C76 H76 120.7 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.3(7) . . ?
C78 C77 H77 119.8 . . ?
C73 C78 H78 118.1 . . ?
C77 C78 C73 123.7(7) . . ?
C77 C78 H78 118.1 . . ?
C80 C79 B2 123.1(6) . . ?
C80 C79 C84 114.1(7) . . ?
C84 C79 B2 122.7(6) . . ?
C79 C80 H80 118.1 . . ?
C79 C80 C81 123.8(7) . . ?
C81 C80 H80 118.1 . . ?
C80 C81 H81 120.5 . . ?
C82 C81 C80 119.0(8) . . ?
C82 C81 H81 120.5 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0(8) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.3 . . ?
C82 C83 C84 119.5(7) . . ?
C84 C83 H83 120.3 . . ?
C79 C84 C83 123.6(7) . . ?
C79 C84 H84 118.2 . . ?
C83 C84 H84 118.2 . . ?
C86 C85 B2 124.1(7) . . ?
C86 C85 C90 115.0(7) . . ?
C90 C85 B2 120.7(7) . . ?
C85 C86 H86 118.4 . . ?
C85 C86 C87 123.2(8) . . ?
C87 C86 H86 118.4 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.1(9) . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 121.4 . . ?
C87 C88 C89 117.2(9) . . ?
C89 C88 H88 121.4 . . ?
C88 C89 H89 119.3 . . ?
C90 C89 C88 121.5(9) . . ?
C90 C89 H89 119.3 . . ?
C85 C90 H90 118.5 . . ?
C89 C90 C85 123.0(8) . . ?
C89 C90 H90 118.5 . . ?
C2 C1 H1 118.1 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.5(6) . . ?
C9 C4 C3 122.9(7) . . ?
C9 C4 C5 118.6(7) . . ?
C6 C5 C4 118.9(6) . . ?
N1 C5 C4 121.3(6) . . ?
N1 C5 C6 119.8(6) . . ?
C5 C6 P1 116.3(5) . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 P1 122.4(5) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(7) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C10 120.3(8) . . ?
C9 C8 C7 118.0(7) . . ?
C9 C8 C10 121.6(7) . . ?
C4 C9 H9 118.9 . . ?
C8 C9 C4 122.2(7) . . ?
C8 C9 H9 118.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 121.8(6) . . ?
C16 C11 C12 117.3(7) . . ?
C16 C11 P1 120.9(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(8) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(8) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 118.8 . . ?
C15 C16 C11 122.3(7) . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C22 118.1(6) . . ?
C18 C17 P1 117.8(5) . . ?
C22 C17 P1 124.1(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(7) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.2(8) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(7) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(7) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(7) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 H23 117.7 . . ?
N2 C23 H23 117.7 . . ?
N2 C23 C24 124.6(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.3(6) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C27 118.8(6) . . ?
C25 C26 C31 122.7(6) . . ?
C27 C26 C31 118.5(6) . . ?
C28 C27 C26 118.5(6) . . ?
N2 C27 C26 121.7(6) . . ?
N2 C27 C28 119.8(5) . . ?
C27 C28 P2 116.7(4) . . ?
C29 C28 C27 118.4(6) . . ?
C29 C28 P2 124.9(5) . . ?
C28 C29 H29 117.5 . . ?
C30 C29 C28 125.0(6) . . ?
C30 C29 H29 117.5 . . ?
C29 C30 C31 117.8(6) . . ?
C29 C30 C32 122.3(7) . . ?
C31 C30 C32 119.8(7) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 C26 121.6(7) . . ?
C30 C31 H31 119.2 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 117.9(7) . . ?
C34 C33 P2 124.3(6) . . ?
C38 C33 P2 117.8(5) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(8) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.8(8) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(8) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.2 . . ?
C37 C38 C33 121.7(8) . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C44 117.8(6) . . ?
C40 C39 P2 121.4(5) . . ?
C44 C39 P2 120.7(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(6) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(7) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(7) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.0(6) . . ?
C43 C44 H44 119.5 . . ?
C46 C45 H45 117.8 . . ?
N3 C45 H45 117.8 . . ?
N3 C45 C46 124.3(6) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(6) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.5(6) . . ?
C48 C47 H47 120.8 . . ?
C47 C48 C49 119.2(6) . . ?
C47 C48 C53 122.1(6) . . ?
C49 C48 C53 118.7(7) . . ?
C50 C49 C48 118.8(6) . . ?
N3 C49 C48 121.5(6) . . ?
N3 C49 C50 119.5(6) . . ?
C49 C50 P3 114.1(5) . . ?
C51 C50 C49 121.1(6) . . ?
C51 C50 P3 124.7(6) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.7(7) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C54 118.9(7) . . ?
C53 C52 C51 120.1(7) . . ?
C53 C52 C54 121.0(6) . . ?
C48 C53 H53 119.4 . . ?
C52 C53 C48 121.2(7) . . ?
C52 C53 H53 119.4 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 117.7(7) . . ?
C56 C55 P3 119.4(5) . . ?
C60 C55 P3 122.9(6) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 C55 122.2(7) . . ?
C57 C56 H56 118.9 . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.2(8) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 121.1 . . ?
C59 C58 C57 117.7(8) . . ?
C59 C58 H58 121.1 . . ?
C58 C59 H59 118.7 . . ?
C58 C59 C60 122.6(8) . . ?
C60 C59 H59 118.7 . . ?
C55 C60 H60 120.7 . . ?
C59 C60 C55 118.6(7) . . ?
C59 C60 H60 120.7 . . ?
C62 C61 C66 119.2(7) . . ?
C62 C61 P3 120.7(6) . . ?
C66 C61 P3 120.1(5) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(7) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.1(8) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.4 . . ?
C65 C64 C63 119.2(7) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8(8) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 120.4(7) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
N1 Fe1 P1 83.97(15) . . ?
N1 Fe1 P2 84.25(14) . . ?
N1 Fe1 P3 173.35(15) . . ?
N2 Fe1 N1 89.0(2) . . ?
N2 Fe1 P1 171.39(16) . . ?
N2 Fe1 P2 84.81(15) . . ?
N2 Fe1 P3 87.93(15) . . ?
N3 Fe1 N1 90.6(2) . . ?
N3 Fe1 N2 89.0(2) . . ?
N3 Fe1 P1 86.17(15) . . ?
N3 Fe1 P2 172.02(16) . . ?
N3 Fe1 P3 83.45(15) . . ?
P1 Fe1 P2 99.32(6) . . ?
P3 Fe1 P1 98.58(7) . . ?
P3 Fe1 P2 101.32(7) . . ?
C1 N1 C5 117.5(5) . . ?
C1 N1 Fe1 123.2(4) . . ?
C5 N1 Fe1 119.2(4) . . ?
C23 N2 C27 116.6(5) . . ?
C23 N2 Fe1 123.9(4) . . ?
C27 N2 Fe1 119.6(4) . . ?
C45 N3 C49 116.9(5) . . ?
C45 N3 Fe1 122.9(4) . . ?
C49 N3 Fe1 120.1(4) . . ?
C6 P1 Fe1 99.3(2) . . ?
C11 P1 C6 103.8(3) . . ?
C11 P1 C17 100.1(3) . . ?
C11 P1 Fe1 131.8(2) . . ?
C17 P1 C6 102.9(3) . . ?
C17 P1 Fe1 115.1(2) . . ?
C28 P2 C33 99.8(3) . . ?
C28 P2 C39 104.7(3) . . ?
C28 P2 Fe1 99.1(2) . . ?
C33 P2 Fe1 129.9(2) . . ?
C39 P2 C33 102.2(3) . . ?
C39 P2 Fe1 117.0(2) . . ?
C50 P3 C61 101.7(3) . . ?
C50 P3 Fe1 100.2(2) . . ?
C55 P3 C50 104.7(3) . . ?
C55 P3 C61 99.7(3) . . ?
C55 P3 Fe1 121.5(2) . . ?
C61 P3 Fe1 125.7(2) . . ?

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
B1 C91 C92 C93 -177.2(7) . . . . ?
B1 C91 C96 C95 178.3(7) . . . . ?
B1 C97 C98 C99 -179.1(7) . . . . ?
B1 C97 C102 C101 178.9(7) . . . . ?
B1 C103 C104 C105 -176.5(7) . . . . ?
B1 C103 C108 C107 177.7(7) . . . . ?
B1 C109 C110 C111 177.4(7) . . . . ?
B1 C109 C114 C113 -178.6(7) . . . . ?
C91 B1 C97 C98 -34.8(9) . . . . ?
C91 B1 C97 C102 146.6(7) . . . . ?
C91 B1 C103 C104 125.8(7) . . . . ?
C91 B1 C103 C108 -51.6(9) . . . . ?
C91 B1 C109 C110 123.9(7) . . . . ?
C91 B1 C109 C114 -57.6(9) . . . . ?
C91 C92 C93 C94 0.2(11) . . . . ?
C92 C91 C96 C95 2.9(11) . . . . ?
C92 C93 C94 C95 0.8(11) . . . . ?
C93 C94 C95 C96 0.1(11) . . . . ?
C94 C95 C96 C91 -2.1(12) . . . . ?
C96 C91 C92 C93 -1.9(11) . . . . ?
C97 B1 C91 C92 -118.6(8) . . . . ?
C97 B1 C91 C96 66.4(8) . . . . ?
C97 B1 C103 C104 3.0(10) . . . . ?
C97 B1 C103 C108 -174.4(6) . . . . ?
C97 B1 C109 C110 -110.3(8) . . . . ?
C97 B1 C109 C114 68.1(8) . . . . ?
C97 C98 C99 C100 -0.3(13) . . . . ?
C98 C97 C102 C101 0.2(11) . . . . ?
C98 C99 C100 C101 1.2(12) . . . . ?
C99 C100 C101 C102 -1.4(12) . . . . ?
C100 C101 C102 C97 0.7(12) . . . . ?
C102 C97 C98 C99 -0.4(11) . . . . ?
C103 B1 C91 C92 122.2(7) . . . . ?
C103 B1 C91 C96 -52.7(9) . . . . ?
C103 B1 C97 C98 82.1(8) . . . . ?
C103 B1 C97 C102 -96.5(7) . . . . ?
C103 B1 C109 C110 8.3(10) . . . . ?
C103 B1 C109 C114 -173.2(6) . . . . ?
C103 C104 C105 C106 -0.9(13) . . . . ?
C104 C103 C108 C107 0.1(11) . . . . ?
C104 C105 C106 C107 -0.3(13) . . . . ?
C105 C106 C107 C108 1.4(13) . . . . ?
C106 C107 C108 C103 -1.3(13) . . . . ?
C108 C103 C104 C105 1.0(11) . . . . ?
C109 B1 C91 C92 3.3(10) . . . . ?
C109 B1 C91 C96 -171.6(6) . . . . ?
C109 B1 C97 C98 -158.4(7) . . . . ?
C109 B1 C97 C102 23.0(9) . . . . ?
C109 B1 C103 C104 -115.0(8) . . . . ?
C109 B1 C103 C108 67.6(8) . . . . ?
C109 C110 C111 C112 2.5(13) . . . . ?
C110 C109 C114 C113 0.0(11) . . . . ?
C110 C111 C112 C113 -2.6(13) . . . . ?
C111 C112 C113 C114 1.5(13) . . . . ?
C112 C113 C114 C109 -0.2(12) . . . . ?
C114 C109 C110 C111 -1.1(11) . . . . ?
B2 C67 C68 C69 -178.7(7) . . . . ?
B2 C67 C72 C71 179.7(7) . . . . ?
B2 C73 C74 C75 177.5(7) . . . . ?
B2 C73 C78 C77 -177.5(7) . . . . ?
B2 C79 C80 C81 -178.9(8) . . . . ?
B2 C79 C84 C83 178.6(8) . . . . ?
B2 C85 C86 C87 174.5(8) . . . . ?
B2 C85 C90 C89 -175.7(7) . . . . ?
C67 B2 C73 C74 25.2(10) . . . . ?
C67 B2 C73 C78 -159.6(6) . . . . ?
C67 B2 C79 C80 -30.9(10) . . . . ?
C67 B2 C79 C84 154.1(7) . . . . ?
C67 B2 C85 C86 -93.8(8) . . . . ?
C67 B2 C85 C90 80.3(8) . . . . ?
C67 C68 C69 C70 0.9(13) . . . . ?
C68 C67 C72 C71 4.8(11) . . . . ?
C68 C69 C70 C71 1.6(12) . . . . ?
C69 C70 C71 C72 -0.9(12) . . . . ?
C70 C71 C72 C67 -2.5(12) . . . . ?
C72 C67 C68 C69 -3.9(11) . . . . ?
C73 B2 C67 C68 -143.6(7) . . . . ?
C73 B2 C67 C72 41.9(9) . . . . ?
C73 B2 C79 C80 90.3(8) . . . . ?
C73 B2 C79 C84 -84.7(8) . . . . ?
C73 B2 C85 C86 146.7(7) . . . . ?
C73 B2 C85 C90 -39.1(9) . . . . ?
C73 C74 C75 C76 -1.1(12) . . . . ?
C74 C73 C78 C77 -1.8(11) . . . . ?
C74 C75 C76 C77 -0.2(12) . . . . ?
C75 C76 C77 C78 0.4(12) . . . . ?
C76 C77 C78 C73 0.7(12) . . . . ?
C78 C73 C74 C75 2.0(11) . . . . ?
C79 B2 C67 C68 -25.4(10) . . . . ?
C79 B2 C67 C72 160.1(7) . . . . ?
C79 B2 C73 C74 -97.8(8) . . . . ?
C79 B2 C73 C78 77.3(8) . . . . ?
C79 B2 C85 C86 29.8(9) . . . . ?
C79 B2 C85 C90 -156.0(6) . . . . ?
C79 C80 C81 C82 2.1(14) . . . . ?
C80 C79 C84 C83 3.1(12) . . . . ?
C80 C81 C82 C83 -0.2(14) . . . . ?
C81 C82 C83 C84 -0.2(14) . . . . ?
C82 C83 C84 C79 -1.5(14) . . . . ?
C84 C79 C80 C81 -3.5(12) . . . . ?
C85 B2 C67 C68 97.2(8) . . . . ?
C85 B2 C67 C72 -77.3(8) . . . . ?
C85 B2 C73 C74 141.3(7) . . . . ?
C85 B2 C73 C78 -43.5(9) . . . . ?
C85 B2 C79 C80 -149.8(7) . . . . ?
C85 B2 C79 C84 35.2(10) . . . . ?
C85 C86 C87 C88 0.1(14) . . . . ?
C86 C85 C90 C89 -1.0(11) . . . . ?
C86 C87 C88 C89 0.7(14) . . . . ?
C87 C88 C89 C90 -1.7(14) . . . . ?
C88 C89 C90 C85 1.9(13) . . . . ?
C90 C85 C86 C87 0.0(11) . . . . ?
C1 C2 C3 C4 4.1(10) . . . . ?
C2 C1 N1 C5 -2.6(9) . . . . ?
C2 C1 N1 Fe1 173.9(5) . . . . ?
C2 C3 C4 C5 -2.8(10) . . . . ?
C2 C3 C4 C9 176.8(7) . . . . ?
C3 C4 C5 C6 178.1(6) . . . . ?
C3 C4 C5 N1 -1.2(10) . . . . ?
C3 C4 C9 C8 179.9(8) . . . . ?
C4 C5 C6 C7 3.4(10) . . . . ?
C4 C5 C6 P1 -177.3(5) . . . . ?
C4 C5 N1 C1 3.8(9) . . . . ?
C4 C5 N1 Fe1 -172.9(5) . . . . ?
C5 C4 C9 C8 -0.5(12) . . . . ?
C5 C6 C7 C8 -3.1(11) . . . . ?
C5 C6 P1 C11 -146.4(5) . . . . ?
C5 C6 P1 C17 109.6(5) . . . . ?
C5 C6 P1 Fe1 -8.9(5) . . . . ?
C6 C5 N1 C1 -175.5(6) . . . . ?
C6 C5 N1 Fe1 7.9(8) . . . . ?
C6 C7 C8 C9 0.9(11) . . . . ?
C6 C7 C8 C10 -175.1(8) . . . . ?
C7 C6 P1 C11 33.0(6) . . . . ?
C7 C6 P1 C17 -71.0(6) . . . . ?
C7 C6 P1 Fe1 170.4(5) . . . . ?
C7 C8 C9 C4 0.8(12) . . . . ?
C9 C4 C5 C6 -1.6(10) . . . . ?
C9 C4 C5 N1 179.1(6) . . . . ?
C10 C8 C9 C4 176.8(8) . . . . ?
C11 C12 C13 C14 -1.3(15) . . . . ?
C12 C11 C16 C15 1.0(11) . . . . ?
C12 C11 P1 C6 -94.8(7) . . . . ?
C12 C11 P1 C17 11.4(7) . . . . ?
C12 C11 P1 Fe1 148.9(6) . . . . ?
C12 C13 C14 C15 1.6(15) . . . . ?
C13 C14 C15 C16 -0.7(13) . . . . ?
C14 C15 C16 C11 -0.6(12) . . . . ?
C16 C11 C12 C13 0.0(12) . . . . ?
C16 C11 P1 C6 83.7(6) . . . . ?
C16 C11 P1 C17 -170.1(6) . . . . ?
C16 C11 P1 Fe1 -32.6(7) . . . . ?
C17 C18 C19 C20 1.2(12) . . . . ?
C18 C17 C22 C21 -1.3(11) . . . . ?
C18 C17 P1 C6 179.6(6) . . . . ?
C18 C17 P1 C11 72.7(6) . . . . ?
C18 C17 P1 Fe1 -73.5(6) . . . . ?
C18 C19 C20 C21 -2.6(13) . . . . ?
C19 C20 C21 C22 1.9(13) . . . . ?
C20 C21 C22 C17 0.0(12) . . . . ?
C22 C17 C18 C19 0.8(11) . . . . ?
C22 C17 P1 C6 -1.4(6) . . . . ?
C22 C17 P1 C11 -108.3(6) . . . . ?
C22 C17 P1 Fe1 105.5(5) . . . . ?
C23 C24 C25 C26 -0.5(11) . . . . ?
C24 C23 N2 C27 -1.1(9) . . . . ?
C24 C23 N2 Fe1 -179.9(5) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C24 C25 C26 C31 -179.6(7) . . . . ?
C25 C26 C27 C28 -179.5(6) . . . . ?
C25 C26 C27 N2 1.2(9) . . . . ?
C25 C26 C31 C30 176.6(7) . . . . ?
C26 C27 C28 C29 1.6(9) . . . . ?
C26 C27 C28 P2 -176.7(5) . . . . ?
C26 C27 N2 C23 -0.3(8) . . . . ?
C26 C27 N2 Fe1 178.6(4) . . . . ?
C27 C26 C31 C30 -2.2(10) . . . . ?
C27 C28 C29 C30 0.4(10) . . . . ?
C27 C28 P2 C33 -136.3(5) . . . . ?
C27 C28 P2 C39 118.2(5) . . . . ?
C27 C28 P2 Fe1 -2.9(5) . . . . ?
C28 C27 N2 C23 -179.6(6) . . . . ?
C28 C27 N2 Fe1 -0.7(7) . . . . ?
C28 C29 C30 C31 -3.3(10) . . . . ?
C28 C29 C30 C32 176.3(7) . . . . ?
C29 C28 P2 C33 45.6(6) . . . . ?
C29 C28 P2 C39 -59.9(6) . . . . ?
C29 C28 P2 Fe1 179.0(5) . . . . ?
C29 C30 C31 C26 4.1(10) . . . . ?
C31 C26 C27 C28 -0.7(9) . . . . ?
C31 C26 C27 N2 -179.9(6) . . . . ?
C32 C30 C31 C26 -175.5(6) . . . . ?
C33 C34 C35 C36 -0.7(14) . . . . ?
C34 C33 C38 C37 -0.7(12) . . . . ?
C34 C33 P2 C28 -130.0(6) . . . . ?
C34 C33 P2 C39 -22.6(7) . . . . ?
C34 C33 P2 Fe1 119.3(6) . . . . ?
C34 C35 C36 C37 0.6(15) . . . . ?
C35 C36 C37 C38 -0.5(15) . . . . ?
C36 C37 C38 C33 0.6(14) . . . . ?
C38 C33 C34 C35 0.7(12) . . . . ?
C38 C33 P2 C28 50.6(6) . . . . ?
C38 C33 P2 C39 158.1(6) . . . . ?
C38 C33 P2 Fe1 -60.1(7) . . . . ?
C39 C40 C41 C42 -1.6(11) . . . . ?
C40 C39 C44 C43 -1.2(10) . . . . ?
C40 C39 P2 C28 173.1(5) . . . . ?
C40 C39 P2 C33 69.4(6) . . . . ?
C40 C39 P2 Fe1 -78.5(6) . . . . ?
C40 C41 C42 C43 0.9(12) . . . . ?
C41 C42 C43 C44 -0.4(12) . . . . ?
C42 C43 C44 C39 0.5(11) . . . . ?
C44 C39 C40 C41 1.7(10) . . . . ?
C44 C39 P2 C28 -10.4(6) . . . . ?
C44 C39 P2 C33 -114.1(6) . . . . ?
C44 C39 P2 Fe1 98.0(5) . . . . ?
C45 C46 C47 C48 3.8(11) . . . . ?
C46 C45 N3 C49 -3.0(10) . . . . ?
C46 C45 N3 Fe1 179.9(5) . . . . ?
C46 C47 C48 C49 -6.0(11) . . . . ?
C46 C47 C48 C53 171.5(7) . . . . ?
C47 C48 C49 C50 179.5(7) . . . . ?
C47 C48 C49 N3 3.9(11) . . . . ?
C47 C48 C53 C52 -173.9(7) . . . . ?
C48 C49 C50 C51 -5.2(11) . . . . ?
C48 C49 C50 P3 170.4(5) . . . . ?
C48 C49 N3 C45 0.6(9) . . . . ?
C48 C49 N3 Fe1 177.8(5) . . . . ?
C49 C48 C53 C52 3.6(11) . . . . ?
C49 C50 C51 C52 3.2(11) . . . . ?
C49 C50 P3 C55 -109.7(6) . . . . ?
C49 C50 P3 C61 146.8(5) . . . . ?
C49 C50 P3 Fe1 16.9(6) . . . . ?
C50 C49 N3 C45 -175.0(6) . . . . ?
C50 C49 N3 Fe1 2.1(8) . . . . ?
C50 C51 C52 C53 2.4(11) . . . . ?
C50 C51 C52 C54 -178.1(7) . . . . ?
C51 C50 P3 C55 65.7(7) . . . . ?
C51 C50 P3 C61 -37.8(7) . . . . ?
C51 C50 P3 Fe1 -167.7(6) . . . . ?
C51 C52 C53 C48 -5.8(11) . . . . ?
C53 C48 C49 C50 1.9(10) . . . . ?
C53 C48 C49 N3 -173.7(6) . . . . ?
C54 C52 C53 C48 174.8(7) . . . . ?
C55 C56 C57 C58 1.3(13) . . . . ?
C56 C55 C60 C59 0.8(11) . . . . ?
C56 C55 P3 C50 165.0(6) . . . . ?
C56 C55 P3 C61 -90.1(6) . . . . ?
C56 C55 P3 Fe1 53.0(6) . . . . ?
C56 C57 C58 C59 -2.2(13) . . . . ?
C57 C58 C59 C60 2.4(13) . . . . ?
C58 C59 C60 C55 -1.8(13) . . . . ?
C60 C55 C56 C57 -0.6(11) . . . . ?
C60 C55 P3 C50 -16.6(7) . . . . ?
C60 C55 P3 C61 88.3(7) . . . . ?
C60 C55 P3 Fe1 -128.6(6) . . . . ?
C61 C62 C63 C64 1.4(13) . . . . ?
C62 C61 C66 C65 1.2(11) . . . . ?
C62 C61 P3 C50 -53.9(6) . . . . ?
C62 C61 P3 C55 -161.2(6) . . . . ?
C62 C61 P3 Fe1 57.9(6) . . . . ?
C62 C63 C64 C65 -2.1(13) . . . . ?
C63 C64 C65 C66 2.3(12) . . . . ?
C64 C65 C66 C61 -1.9(11) . . . . ?
C66 C61 C62 C63 -1.0(11) . . . . ?
C66 C61 P3 C50 125.7(6) . . . . ?
C66 C61 P3 C55 18.4(6) . . . . ?
C66 C61 P3 Fe1 -122.5(5) . . . . ?
N1 C1 C2 C3 -1.4(10) . . . . ?
N1 C5 C6 C7 -177.4(6) . . . . ?
N1 C5 C6 P1 2.0(8) . . . . ?
N2 C23 C24 C25 1.5(11) . . . . ?
N2 C27 C28 C29 -179.2(6) . . . . ?
N2 C27 C28 P2 2.6(8) . . . . ?
N3 C45 C46 C47 0.8(11) . . . . ?
N3 C49 C50 C51 170.5(7) . . . . ?
N3 C49 C50 P3 -13.9(9) . . . . ?
P1 C6 C7 C8 177.6(6) . . . . ?
P1 C11 C12 C13 178.6(7) . . . . ?
P1 C11 C16 C15 -177.6(6) . . . . ?
P1 C17 C18 C19 179.8(6) . . . . ?
P1 C17 C22 C21 179.7(6) . . . . ?
P2 C28 C29 C30 178.5(5) . . . . ?
P2 C33 C34 C35 -178.6(7) . . . . ?
P2 C33 C38 C37 178.7(7) . . . . ?
P2 C39 C40 C41 178.3(6) . . . . ?
P2 C39 C44 C43 -177.8(6) . . . . ?
P3 C50 C51 C52 -172.0(6) . . . . ?
P3 C55 C56 C57 177.9(6) . . . . ?
P3 C55 C60 C59 -177.6(6) . . . . ?
P3 C61 C62 C63 178.6(6) . . . . ?
P3 C61 C66 C65 -178.4(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 -0.000 737 220 ' '
2 0.500 1.000 0.500 737 220 ' '

_platon_squeeze_void_probe_radius 1.20
_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_deh241
_database_code_depnum_ccdc_archive 'CCDC 2054106'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_deh241              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Checked. Not deemed significant to results.
;
_vrf_PLAT934_deh241              
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: Checked. Not deemed significant to results.
;
# end Validation Reply Form

_audit_creation_date             2019-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H60 N3 P3 Ru, 2(F6 P)'
_chemical_formula_sum            'C78 H60 F12 N3 P5 Ru'
_chemical_formula_weight         1523.21
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.8277(6)
_cell_length_b                   14.1535(7)
_cell_length_c                   21.4310(10)
_cell_angle_alpha                71.268(2)
_cell_angle_beta                 78.496(2)
_cell_angle_gamma                76.944(2)
_cell_volume                     3832.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.9437.
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    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            105451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.632
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_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                13034
_reflns_number_total             17778
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.839
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         17778
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1225P)²+14.5222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2327
_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. Restrained distances
 P5A-F7A = P5A-F8A = P5A-F9A = P5A-F10A = P5A-F11A = P5A-F12A
 1.54645 with sigma of 0.04
 F7A-F10A = F8A-F11A = F9A-F12A
 3.0929 with sigma of 0.04
 P5A-F7A \\sim P5A-F8A \\sim P5A-F9A \\sim P5A-F10A \\sim P5A-F11A \\sim
P5A-F12A
 with sigma of 0.02
 F9A-F12A \\sim F8A-F11A \\sim F7A-F10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F7A) = Uanis(F8A) = Uanis(F9A) = Uanis(F10A) = Uanis(F11A) = Uanis(F12A)
Uanis(F7B) = Uanis(F8B) = Uanis(F9B) = Uanis(F10B) = Uanis(F11B) = Uanis(F12B)
4. Others
 Sof(P5B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(1)
 Sof(P5A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(1)
 1(DANG)=FVAR(2)
 1(DANG)=2*FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C37(H37),
 C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57),
 C58(H58), C63(H63), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72),
  C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C40(H40A,H40B,H40C), C66(H66A,H66B,H66C)
;
_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
C1 C 0.3181(4) 0.7303(4) 0.6157(2) 0.0319(11) Uani 1 1 d . . . . .
H1 H 0.378775 0.683115 0.613818 0.038 Uiso 1 1 calc R . . . .
C2 C 0.2971(4) 0.8086(4) 0.5566(2) 0.0357(12) Uani 1 1 d . . . . .
C3 C 0.3666(6) 0.8159(6) 0.4983(3) 0.0516(16) Uani 1 1 d . . . . .
H3 H 0.425417 0.766041 0.497539 0.062 Uiso 1 1 calc R . . . .
C4 C 0.3489(7) 0.8956(7) 0.4423(3) 0.072(2) Uani 1 1 d . . . . .
H4 H 0.395444 0.901121 0.402761 0.086 Uiso 1 1 calc R . . . .
C5 C 0.2618(7) 0.9687(6) 0.4440(3) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.250310 1.024024 0.405424 0.080 Uiso 1 1 calc R . . . .
C6 C 0.1936(6) 0.9620(5) 0.4998(3) 0.0497(16) Uani 1 1 d . . . . .
H6 H 0.134573 1.011703 0.499581 0.060 Uiso 1 1 calc R . . . .
C7 C 0.2101(5) 0.8816(4) 0.5580(3) 0.0358(12) Uani 1 1 d . . . . .
C8 C 0.1428(4) 0.8700(4) 0.6192(3) 0.0315(11) Uani 1 1 d . . . . .
C9 C 0.1676(4) 0.7864(4) 0.6749(2) 0.0250(10) Uani 1 1 d . . . . .
C10 C 0.1005(4) 0.7720(4) 0.7344(2) 0.0251(10) Uani 1 1 d . . . . .
C11 C 0.0142(4) 0.8414(4) 0.7399(3) 0.0310(11) Uani 1 1 d . . . . .
H11 H -0.030312 0.830881 0.780496 0.037 Uiso 1 1 calc R . . . .
C12 C -0.0094(4) 0.9277(4) 0.6866(3) 0.0350(12) Uani 1 1 d . . . . .
C13 C 0.0536(4) 0.9393(4) 0.6276(3) 0.0366(12) Uani 1 1 d . . . . .
H13 H 0.036738 0.996125 0.590949 0.044 Uiso 1 1 calc R . . . .
C14 C -0.1031(5) 1.0050(5) 0.6947(4) 0.0484(16) Uani 1 1 d . . . . .
H14A H -0.155509 0.970654 0.725541 0.073 Uiso 1 1 calc GR . . . .
H14B H -0.126418 1.039268 0.651380 0.073 Uiso 1 1 calc GR . . . .
H14C H -0.087907 1.054990 0.712394 0.073 Uiso 1 1 calc GR . . . .
C15 C 0.0515(3) 0.5738(4) 0.7983(2) 0.0243(9) Uani 1 1 d . . . . .
C16 C 0.0389(4) 0.4858(4) 0.8505(2) 0.0284(10) Uani 1 1 d . . . . .
H16 H 0.069769 0.471413 0.889136 0.034 Uiso 1 1 calc R . . . .
C17 C -0.0179(4) 0.4197(4) 0.8466(3) 0.0357(12) Uani 1 1 d . . . . .
H17 H -0.026784 0.361086 0.882979 0.043 Uiso 1 1 calc R . . . .
C18 C -0.0615(4) 0.4378(5) 0.7908(3) 0.0435(14) Uani 1 1 d . . . . .
H18 H -0.098913 0.391103 0.788004 0.052 Uiso 1 1 calc R . . . .
C19 C -0.0506(4) 0.5245(5) 0.7388(3) 0.0429(14) Uani 1 1 d . . . . .
H19 H -0.081457 0.537447 0.700313 0.051 Uiso 1 1 calc R . . . .
C20 C 0.0049(4) 0.5928(4) 0.7419(3) 0.0348(12) Uani 1 1 d . . . . .
H20 H 0.011359 0.652431 0.705988 0.042 Uiso 1 1 calc R . . . .
C21 C 0.0752(4) 0.6954(4) 0.8756(2) 0.0248(10) Uani 1 1 d . . . . .
C22 C 0.1286(4) 0.7415(4) 0.9029(3) 0.0304(11) Uani 1 1 d . . . . .
H22 H 0.195343 0.749742 0.883521 0.037 Uiso 1 1 calc R . . . .
C23 C 0.0863(5) 0.7752(4) 0.9577(3) 0.0374(12) Uani 1 1 d . . . . .
H23 H 0.123146 0.807135 0.975489 0.045 Uiso 1 1 calc R . . . .
C24 C -0.0109(5) 0.7619(4) 0.9864(3) 0.0384(13) Uani 1 1 d . . . . .
H24 H -0.040104 0.783447 1.024679 0.046 Uiso 1 1 calc R . . . .
C25 C -0.0647(5) 0.7182(5) 0.9598(3) 0.0424(14) Uani 1 1 d . . . . .
H25 H -0.131562 0.710365 0.979199 0.051 Uiso 1 1 calc R . . . .
C26 C -0.0210(4) 0.6844(4) 0.9036(3) 0.0313(11) Uani 1 1 d . . . . .
H26 H -0.058597 0.654037 0.885164 0.038 Uiso 1 1 calc R . . . .
C27 C 0.4811(4) 0.4950(4) 0.6895(2) 0.0290(10) Uani 1 1 d . . . . .
H27 H 0.431148 0.458732 0.689342 0.035 Uiso 1 1 calc R . . . .
C28 C 0.5810(4) 0.4617(4) 0.6627(3) 0.0333(11) Uani 1 1 d . . . . .
C29 C 0.6053(5) 0.3757(5) 0.6392(3) 0.0461(15) Uani 1 1 d . . . . .
H29 H 0.553978 0.339737 0.641084 0.055 Uiso 1 1 calc R . . . .
C30 C 0.7006(5) 0.3435(6) 0.6139(4) 0.0598(19) Uani 1 1 d . . . . .
H30 H 0.716682 0.284511 0.599215 0.072 Uiso 1 1 calc R . . . .
C31 C 0.7759(5) 0.3997(6) 0.6097(4) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.842435 0.379195 0.590712 0.073 Uiso 1 1 calc R . . . .
C32 C 0.7544(5) 0.4823(6) 0.6325(3) 0.0501(16) Uani 1 1 d . . . . .
H32 H 0.806260 0.518194 0.629745 0.060 Uiso 1 1 calc R . . . .
C33 C 0.6565(4) 0.5154(4) 0.6601(3) 0.0356(12) Uani 1 1 d . . . . .
C34 C 0.6280(4) 0.6004(4) 0.6874(2) 0.0302(11) Uani 1 1 d . . . . .
C35 C 0.5266(4) 0.6245(4) 0.7147(2) 0.0249(9) Uani 1 1 d . . . . .
C36 C 0.5000(4) 0.7025(4) 0.7454(2) 0.0252(10) Uani 1 1 d . . . . .
C37 C 0.5709(4) 0.7530(4) 0.7496(3) 0.0302(11) Uani 1 1 d . . . . .
H37 H 0.551416 0.804445 0.771483 0.036 Uiso 1 1 calc R . . . .
C38 C 0.6715(4) 0.7309(4) 0.7226(3) 0.0339(12) Uani 1 1 d . . . . .
C39 C 0.6969(4) 0.6554(4) 0.6919(3) 0.0351(12) Uani 1 1 d . . . . .
H39 H 0.764605 0.639991 0.672843 0.042 Uiso 1 1 calc R . . . .
C40 C 0.7481(5) 0.7883(5) 0.7279(3) 0.0468(15) Uani 1 1 d . . . . .
H40A H 0.718424 0.860085 0.720523 0.070 Uiso 1 1 calc GR . . . .
H40B H 0.806599 0.781270 0.694318 0.070 Uiso 1 1 calc GR . . . .
H40C H 0.768784 0.760631 0.772339 0.070 Uiso 1 1 calc GR . . . .
C41 C 0.3276(4) 0.8606(4) 0.7285(3) 0.0311(11) Uani 1 1 d . . . . .
C42 C 0.2385(4) 0.9181(4) 0.7492(3) 0.0352(12) Uani 1 1 d . . . . .
H42 H 0.202267 0.892372 0.791783 0.042 Uiso 1 1 calc R . . . .
C43 C 0.2023(5) 1.0123(4) 0.7085(4) 0.0469(15) Uani 1 1 d . . . . .
H43 H 0.141530 1.051065 0.723176 0.056 Uiso 1 1 calc R . . . .
C44 C 0.2547(6) 1.0502(5) 0.6462(4) 0.0574(19) Uani 1 1 d . . . . .
H44 H 0.229417 1.114342 0.617894 0.069 Uiso 1 1 calc R . . . .
C45 C 0.3436(6) 0.9944(5) 0.6255(3) 0.0528(17) Uani 1 1 d . . . . .
H45 H 0.380067 1.020643 0.583117 0.063 Uiso 1 1 calc R . . . .
C46 C 0.3797(5) 0.9007(4) 0.6662(3) 0.0375(12) Uani 1 1 d . . . . .
H46 H 0.441184 0.862993 0.651526 0.045 Uiso 1 1 calc R . . . .
C47 C 0.3782(4) 0.7519(4) 0.8576(2) 0.0259(10) Uani 1 1 d . . . . .
C48 C 0.3756(4) 0.6728(4) 0.9158(3) 0.0312(11) Uani 1 1 d . . . . .
H48 H 0.371993 0.607570 0.913913 0.037 Uiso 1 1 calc R . . . .
C49 C 0.3781(4) 0.6861(5) 0.9764(3) 0.0397(13) Uani 1 1 d . . . . .
H49 H 0.373653 0.631137 1.015833 0.048 Uiso 1 1 calc R . . . .
C50 C 0.3872(5) 0.7797(5) 0.9794(3) 0.0480(16) Uani 1 1 d . . . . .
H50 H 0.388269 0.789984 1.020928 0.058 Uiso 1 1 calc R . . . .
C51 C 0.3946(5) 0.8582(5) 0.9213(4) 0.0518(17) Uani 1 1 d . . . . .
H51 H 0.403770 0.921800 0.922973 0.062 Uiso 1 1 calc R . . . .
C52 C 0.3889(5) 0.8462(4) 0.8611(3) 0.0399(13) Uani 1 1 d . . . . .
H52 H 0.392218 0.901680 0.821914 0.048 Uiso 1 1 calc R . . . .
C53 C 0.2235(4) 0.5105(4) 0.6764(2) 0.0271(10) Uani 1 1 d . . . . .
H53 H 0.231460 0.573750 0.644374 0.033 Uiso 1 1 calc R . . . .
C54 C 0.1793(4) 0.4435(4) 0.6583(3) 0.0328(11) Uani 1 1 d . . . . .
C55 C 0.1441(5) 0.4740(5) 0.5959(3) 0.0427(14) Uani 1 1 d . . . . .
H55 H 0.154734 0.536774 0.564351 0.051 Uiso 1 1 calc R . . . .
C56 C 0.0944(6) 0.4112(5) 0.5819(3) 0.0532(18) Uani 1 1 d . . . . .
H56 H 0.071156 0.430518 0.539943 0.064 Uiso 1 1 calc R . . . .
C57 C 0.0776(6) 0.3205(5) 0.6278(4) 0.0544(18) Uani 1 1 d . . . . .
H57 H 0.042049 0.278909 0.617116 0.065 Uiso 1 1 calc R . . . .
C58 C 0.1112(5) 0.2887(5) 0.6888(3) 0.0449(15) Uani 1 1 d . . . . .
H58 H 0.098479 0.226286 0.720051 0.054 Uiso 1 1 calc R . . . .
C59 C 0.1648(4) 0.3503(4) 0.7044(3) 0.0317(11) Uani 1 1 d . . . . .
C60 C 0.2035(4) 0.3246(4) 0.7670(2) 0.0271(10) Uani 1 1 d . . . . .
C61 C 0.2478(3) 0.3954(3) 0.7797(2) 0.0230(9) Uani 1 1 d . . . . .
C62 C 0.2847(3) 0.3718(4) 0.8404(2) 0.0236(9) Uani 1 1 d . . . . .
C63 C 0.2780(4) 0.2789(4) 0.8873(3) 0.0294(10) Uani 1 1 d . . . . .
H63 H 0.303682 0.263525 0.928060 0.035 Uiso 1 1 calc R . . . .
C64 C 0.2338(4) 0.2071(4) 0.8758(3) 0.0318(11) Uani 1 1 d . . . . .
C65 C 0.1969(4) 0.2315(4) 0.8162(3) 0.0328(11) Uani 1 1 d . . . . .
H65 H 0.165897 0.183845 0.808227 0.039 Uiso 1 1 calc R . . . .
C66 C 0.2297(5) 0.1047(4) 0.9270(3) 0.0447(14) Uani 1 1 d . . . . .
H66A H 0.298083 0.068164 0.932792 0.067 Uiso 1 1 calc GR . . . .
H66B H 0.194152 0.065413 0.911880 0.067 Uiso 1 1 calc GR . . . .
H66C H 0.194395 0.114388 0.969552 0.067 Uiso 1 1 calc GR . . . .
C67 C 0.4792(3) 0.4083(4) 0.8439(2) 0.0246(9) Uani 1 1 d . . . . .
C68 C 0.5493(4) 0.4596(4) 0.8519(2) 0.0296(10) Uani 1 1 d . . . . .
H68 H 0.527102 0.521585 0.862960 0.036 Uiso 1 1 calc R . . . .
C69 C 0.6511(4) 0.4205(4) 0.8437(3) 0.0364(12) Uani 1 1 d . . . . .
H69 H 0.698328 0.456206 0.848526 0.044 Uiso 1 1 calc R . . . .
C70 C 0.6838(4) 0.3298(5) 0.8285(3) 0.0436(14) Uani 1 1 d . . . . .
H70 H 0.753431 0.303140 0.823181 0.052 Uiso 1 1 calc R . . . .
C71 C 0.6160(4) 0.2777(5) 0.8211(3) 0.0455(15) Uani 1 1 d . . . . .
H71 H 0.638973 0.215311 0.810632 0.055 Uiso 1 1 calc R . . . .
C72 C 0.5137(4) 0.3164(4) 0.8289(3) 0.0353(12) Uani 1 1 d . . . . .
H72 H 0.467194 0.280078 0.823896 0.042 Uiso 1 1 calc R . . . .
C73 C 0.3147(4) 0.4446(4) 0.9418(2) 0.0242(9) Uani 1 1 d . . . . .
C74 C 0.2236(4) 0.4924(4) 0.9670(2) 0.0298(10) Uani 1 1 d . . . . .
H74 H 0.178677 0.536016 0.937377 0.036 Uiso 1 1 calc R . . . .
C75 C 0.1970(4) 0.4775(4) 1.0349(3) 0.0373(12) Uani 1 1 d . . . . .
H75 H 0.134537 0.511374 1.051414 0.045 Uiso 1 1 calc R . . . .
C76 C 0.2606(5) 0.4140(5) 1.0782(3) 0.0394(13) Uani 1 1 d . . . . .
H76 H 0.242214 0.403778 1.124730 0.047 Uiso 1 1 calc R . . . .
C77 C 0.3513(5) 0.3651(5) 1.0541(3) 0.0461(15) Uani 1 1 d . . . . .
H77 H 0.395088 0.320718 1.084261 0.055 Uiso 1 1 calc R . . . .
C78 C 0.3789(4) 0.3801(5) 0.9868(3) 0.0385(13) Uani 1 1 d . . . . .
H78 H 0.441922 0.346447 0.970694 0.046 Uiso 1 1 calc R . . . .
N1 N 0.2588(3) 0.7188(3) 0.67308(19) 0.0244(8) Uani 1 1 d . . . . .
N2 N 0.4531(3) 0.5708(3) 0.71389(19) 0.0236(8) Uani 1 1 d . . . . .
N3 N 0.2544(3) 0.4916(3) 0.73409(19) 0.0214(8) Uani 1 1 d . . . . .
P1 P 0.13370(9) 0.65704(9) 0.80053(6) 0.0206(2) Uani 1 1 d . . . . .
P2 P 0.36859(9) 0.73133(9) 0.77959(6) 0.0225(3) Uani 1 1 d . . . . .
P3 P 0.34626(9) 0.46486(9) 0.85162(6) 0.0210(2) Uani 1 1 d . . . . .
Ru1 Ru 0.30117(3) 0.60623(3) 0.76398(2) 0.01977(12) Uani 1 1 d . . . . .
F1 F -0.0922(4) 0.8020(4) 0.5884(2) 0.0785(14) Uani 1 1 d . . . . .
F2 F -0.1122(3) 0.7886(3) 0.4903(2) 0.0617(11) Uani 1 1 d . . . . .
F3 F -0.0728(4) 0.6486(4) 0.5747(3) 0.0813(15) Uani 1 1 d . . . . .
F4 F 0.0403(3) 0.6910(4) 0.4858(2) 0.0811(16) Uani 1 1 d . . . . .
F5 F 0.0624(3) 0.7069(3) 0.58191(18) 0.0501(9) Uani 1 1 d . . . . .
F6 F 0.0198(3) 0.8484(3) 0.5003(2) 0.0730(13) Uani 1 1 d . . . . .
P4 P -0.02511(11) 0.74808(12) 0.53617(7) 0.0353(3) Uani 1 1 d . . . . .
P5A P 0.5304(3) 0.8770(3) 0.26521(19) 0.0425(10) Uani 0.417(4) 1 d D . P A 1
F7A F 0.5267(8) 0.8486(9) 0.3422(4) 0.0741(15) Uani 0.417(4) 1 d D . P A 1
F8A F 0.5735(8) 0.7628(7) 0.2724(6) 0.0741(15) Uani 0.417(4) 1 d D . P A 1
F9A F 0.6350(7) 0.9006(9) 0.2543(6) 0.0741(15) Uani 0.417(4) 1 d D . P A 1
F10A F 0.5299(8) 0.9007(9) 0.1892(4) 0.0741(15) Uani 0.417(4) 1 d D . P A 1
F11A F 0.4685(8) 0.9824(7) 0.2576(6) 0.0741(15) Uani 0.417(4) 1 d D . P A 1
F12A F 0.4186(7) 0.8597(9) 0.2753(6) 0.0741(15) Uani 0.417(4) 1 d D . P A 1
P5B P 0.0672(3) -0.0788(2) 1.11849(17) 0.0520(8) Uani 0.583(4) 1 d . . P A 2
F7B F 0.1202(7) -0.1396(6) 1.1845(4) 0.0840(12) Uani 0.583(4) 1 d . . P A 2
F8B F 0.0556(7) -0.1766(6) 1.1149(4) 0.0840(12) Uani 0.583(4) 1 d . . P A 2
F9B F 0.1682(7) -0.1145(6) 1.0804(4) 0.0840(12) Uani 0.583(4) 1 d . . P A 2
F10B F 0.0308(7) -0.0219(6) 1.0551(4) 0.0840(12) Uani 0.583(4) 1 d . . P A 2
F11B F -0.0265(7) -0.0367(6) 1.1590(4) 0.0840(12) Uani 0.583(4) 1 d . . P A 2
F12B F 0.0908(7) 0.0214(6) 1.1242(4) 0.0840(12) Uani 0.583(4) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.420(7) . ?
C1 N1 1.319(6) . ?
C2 C3 1.406(8) . ?
C2 C7 1.400(8) . ?
C3 C4 1.377(10) . ?
C4 C5 1.401(12) . ?
C5 C6 1.358(10) . ?
C6 C7 1.410(8) . ?
C7 C8 1.435(8) . ?
C8 C9 1.419(7) . ?
C8 C13 1.411(8) . ?
C9 C10 1.406(7) . ?
C9 N1 1.402(6) . ?
C10 C11 1.375(7) . ?
C10 P1 1.819(5) . ?
C11 C12 1.406(7) . ?
C12 C13 1.369(8) . ?
C12 C14 1.515(8) . ?
C15 C16 1.400(7) . ?
C15 C20 1.403(7) . ?
C15 P1 1.829(5) . ?
C16 C17 1.381(7) . ?
C17 C18 1.371(9) . ?
C18 C19 1.382(9) . ?
C19 C20 1.389(8) . ?
C21 C22 1.396(7) . ?
C21 C26 1.368(7) . ?
C21 P1 1.838(5) . ?
C22 C23 1.381(7) . ?
C23 C24 1.389(9) . ?
C24 C25 1.366(9) . ?
C25 C26 1.412(7) . ?
C27 C28 1.422(7) . ?
C27 N2 1.291(6) . ?
C28 C29 1.411(8) . ?
C28 C33 1.407(8) . ?
C29 C30 1.357(9) . ?
C30 C31 1.420(10) . ?
C31 C32 1.359(9) . ?
C32 C33 1.405(8) . ?
C33 C34 1.447(8) . ?
C34 C35 1.417(7) . ?
C34 C39 1.395(8) . ?
C35 C36 1.405(6) . ?
C35 N2 1.406(6) . ?
C36 C37 1.369(7) . ?
C36 P2 1.825(5) . ?
C37 C38 1.402(7) . ?
C38 C39 1.374(8) . ?
C38 C40 1.513(8) . ?
C41 C42 1.392(8) . ?
C41 C46 1.392(8) . ?
C41 P2 1.833(5) . ?
C42 C43 1.385(8) . ?
C43 C44 1.387(10) . ?
C44 C45 1.378(10) . ?
C45 C46 1.379(8) . ?
C47 C48 1.383(7) . ?
C47 C52 1.402(7) . ?
C47 P2 1.821(5) . ?
C48 C49 1.379(7) . ?
C49 C50 1.382(9) . ?
C50 C51 1.381(10) . ?
C51 C52 1.373(9) . ?
C53 C54 1.420(7) . ?
C53 N3 1.315(6) . ?
C54 C55 1.415(7) . ?
C54 C59 1.400(8) . ?
C55 C56 1.372(9) . ?
C56 C57 1.380(10) . ?
C57 C58 1.378(9) . ?
C58 C59 1.413(8) . ?
C59 C60 1.451(7) . ?
C60 C61 1.404(7) . ?
C60 C65 1.408(7) . ?
C61 C62 1.405(6) . ?
C61 N3 1.408(6) . ?
C62 C63 1.384(7) . ?
C62 P3 1.820(5) . ?
C63 C64 1.404(7) . ?
C64 C65 1.380(8) . ?
C64 C66 1.516(7) . ?
C67 C68 1.400(7) . ?
C67 C72 1.397(7) . ?
C67 P3 1.829(5) . ?
C68 C69 1.390(7) . ?
C69 C70 1.380(8) . ?
C70 C71 1.376(9) . ?
C71 C72 1.394(8) . ?
C73 C74 1.384(7) . ?
C73 C78 1.400(7) . ?
C73 P3 1.836(5) . ?
C74 C75 1.386(7) . ?
C75 C76 1.369(8) . ?
C76 C77 1.377(9) . ?
C77 C78 1.377(8) . ?
N1 Ru1 2.172(4) . ?
N2 Ru1 2.188(4) . ?
N3 Ru1 2.183(4) . ?
P1 Ru1 2.3193(12) . ?
P2 Ru1 2.3166(12) . ?
P3 Ru1 2.3258(12) . ?
F1 P4 1.585(4) . ?
F2 P4 1.595(4) . ?
F3 P4 1.598(5) . ?
F4 P4 1.573(4) . ?
F5 P4 1.598(4) . ?
F6 P4 1.581(4) . ?
P5A F7A 1.562(9) . ?
P5A F8A 1.560(9) . ?
P5A F9A 1.515(9) . ?
P5A F10A 1.556(9) . ?
P5A F11A 1.518(9) . ?
P5A F12A 1.580(9) . ?
P5B F7B 1.621(9) . ?
P5B F8B 1.456(9) . ?
P5B F9B 1.538(10) . ?
P5B F10B 1.462(9) . ?
P5B F11B 1.524(9) . ?
P5B F12B 1.572(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.3(5) . . ?
C3 C2 C1 119.9(6) . . ?
C7 C2 C1 119.5(5) . . ?
C7 C2 C3 120.5(5) . . ?
C4 C3 C2 119.7(7) . . ?
C3 C4 C5 119.7(7) . . ?
C6 C5 C4 121.2(6) . . ?
C5 C6 C7 120.4(7) . . ?
C2 C7 C6 118.6(5) . . ?
C2 C7 C8 117.6(5) . . ?
C6 C7 C8 123.8(6) . . ?
C9 C8 C7 118.9(5) . . ?
C13 C8 C7 123.2(5) . . ?
C13 C8 C9 117.9(5) . . ?
C10 C9 C8 119.4(4) . . ?
N1 C9 C8 121.9(4) . . ?
N1 C9 C10 118.7(4) . . ?
C9 C10 P1 116.1(4) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 P1 123.5(4) . . ?
C10 C11 C12 121.2(5) . . ?
C11 C12 C14 120.2(5) . . ?
C13 C12 C11 118.4(5) . . ?
C13 C12 C14 121.4(5) . . ?
C12 C13 C8 122.6(5) . . ?
C16 C15 C20 118.1(5) . . ?
C16 C15 P1 121.1(4) . . ?
C20 C15 P1 120.7(4) . . ?
C17 C16 C15 120.9(5) . . ?
C18 C17 C16 120.6(5) . . ?
C17 C18 C19 119.6(5) . . ?
C18 C19 C20 120.8(5) . . ?
C19 C20 C15 120.0(5) . . ?
C22 C21 P1 119.2(4) . . ?
C26 C21 C22 119.0(5) . . ?
C26 C21 P1 121.7(4) . . ?
C23 C22 C21 121.2(5) . . ?
C22 C23 C24 119.2(5) . . ?
C25 C24 C23 120.4(5) . . ?
C24 C25 C26 120.0(5) . . ?
C21 C26 C25 120.2(5) . . ?
N2 C27 C28 125.0(5) . . ?
C29 C28 C27 121.0(5) . . ?
C33 C28 C27 119.2(5) . . ?
C33 C28 C29 119.8(5) . . ?
C30 C29 C28 121.2(6) . . ?
C29 C30 C31 118.7(6) . . ?
C32 C31 C30 121.1(6) . . ?
C31 C32 C33 120.8(6) . . ?
C28 C33 C34 117.3(5) . . ?
C32 C33 C28 118.4(5) . . ?
C32 C33 C34 124.3(5) . . ?
C35 C34 C33 118.4(5) . . ?
C39 C34 C33 122.8(5) . . ?
C39 C34 C35 118.7(5) . . ?
C36 C35 C34 118.5(5) . . ?
C36 C35 N2 119.3(4) . . ?
N2 C35 C34 122.2(4) . . ?
C35 C36 P2 117.1(4) . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 P2 122.3(4) . . ?
C36 C37 C38 121.9(5) . . ?
C37 C38 C40 120.6(5) . . ?
C39 C38 C37 117.3(5) . . ?
C39 C38 C40 122.0(5) . . ?
C38 C39 C34 123.0(5) . . ?
C42 C41 P2 120.1(4) . . ?
C46 C41 C42 118.4(5) . . ?
C46 C41 P2 121.4(4) . . ?
C43 C42 C41 120.7(6) . . ?
C42 C43 C44 120.0(6) . . ?
C45 C44 C43 119.8(6) . . ?
C44 C45 C46 120.1(6) . . ?
C45 C46 C41 121.0(6) . . ?
C48 C47 C52 118.0(5) . . ?
C48 C47 P2 119.8(4) . . ?
C52 C47 P2 122.2(4) . . ?
C49 C48 C47 121.8(5) . . ?
C48 C49 C50 119.7(6) . . ?
C51 C50 C49 119.1(5) . . ?
C52 C51 C50 121.4(6) . . ?
C51 C52 C47 120.0(6) . . ?
N3 C53 C54 124.9(5) . . ?
C55 C54 C53 120.0(5) . . ?
C59 C54 C53 119.4(5) . . ?
C59 C54 C55 120.5(5) . . ?
C56 C55 C54 118.9(6) . . ?
C55 C56 C57 120.9(6) . . ?
C58 C57 C56 121.6(6) . . ?
C57 C58 C59 119.1(6) . . ?
C54 C59 C58 119.1(5) . . ?
C54 C59 C60 117.0(5) . . ?
C58 C59 C60 123.8(5) . . ?
C61 C60 C59 119.2(5) . . ?
C61 C60 C65 118.5(5) . . ?
C65 C60 C59 122.3(5) . . ?
C60 C61 C62 119.6(4) . . ?
C60 C61 N3 122.2(4) . . ?
C62 C61 N3 118.1(4) . . ?
C61 C62 P3 117.1(3) . . ?
C63 C62 C61 120.2(4) . . ?
C63 C62 P3 122.6(4) . . ?
C62 C63 C64 121.1(5) . . ?
C63 C64 C66 120.3(5) . . ?
C65 C64 C63 118.2(5) . . ?
C65 C64 C66 121.5(5) . . ?
C64 C65 C60 122.3(5) . . ?
C68 C67 P3 119.1(4) . . ?
C72 C67 C68 118.6(4) . . ?
C72 C67 P3 122.2(4) . . ?
C69 C68 C67 120.4(5) . . ?
C70 C69 C68 120.1(5) . . ?
C71 C70 C69 120.4(5) . . ?
C70 C71 C72 120.0(6) . . ?
C71 C72 C67 120.5(5) . . ?
C74 C73 C78 118.2(5) . . ?
C74 C73 P3 119.5(4) . . ?
C78 C73 P3 122.3(4) . . ?
C73 C74 C75 120.9(5) . . ?
C76 C75 C74 120.2(5) . . ?
C75 C76 C77 119.8(5) . . ?
C76 C77 C78 120.5(5) . . ?
C77 C78 C73 120.4(5) . . ?
C1 N1 C9 117.5(4) . . ?
C1 N1 Ru1 122.6(3) . . ?
C9 N1 Ru1 119.8(3) . . ?
C27 N2 C35 117.9(4) . . ?
C27 N2 Ru1 122.4(3) . . ?
C35 N2 Ru1 119.3(3) . . ?
C53 N3 C61 117.1(4) . . ?
C53 N3 Ru1 122.8(3) . . ?
C61 N3 Ru1 119.9(3) . . ?
C10 P1 C15 103.6(2) . . ?
C10 P1 C21 102.1(2) . . ?
C10 P1 Ru1 101.81(16) . . ?
C15 P1 C21 102.0(2) . . ?
C15 P1 Ru1 113.87(15) . . ?
C21 P1 Ru1 130.10(16) . . ?
C36 P2 C41 103.3(2) . . ?
C36 P2 Ru1 102.17(16) . . ?
C41 P2 Ru1 115.61(17) . . ?
C47 P2 C36 102.1(2) . . ?
C47 P2 C41 102.0(2) . . ?
C47 P2 Ru1 128.32(17) . . ?
C62 P3 C67 103.8(2) . . ?
C62 P3 C73 100.9(2) . . ?
C62 P3 Ru1 101.78(15) . . ?
C67 P3 C73 101.8(2) . . ?
C67 P3 Ru1 114.83(16) . . ?
C73 P3 Ru1 130.09(16) . . ?
N1 Ru1 N2 90.51(15) . . ?
N1 Ru1 N3 89.53(14) . . ?
N1 Ru1 P1 80.78(11) . . ?
N1 Ru1 P2 85.60(11) . . ?
N1 Ru1 P3 169.81(11) . . ?
N2 Ru1 P1 171.04(11) . . ?
N2 Ru1 P2 81.81(11) . . ?
N2 Ru1 P3 86.43(11) . . ?
N3 Ru1 N2 90.26(14) . . ?
N3 Ru1 P1 87.59(10) . . ?
N3 Ru1 P2 170.65(11) . . ?
N3 Ru1 P3 80.77(10) . . ?
P1 Ru1 P3 101.80(4) . . ?
P2 Ru1 P1 99.48(4) . . ?
P2 Ru1 P3 103.54(4) . . ?
F1 P4 F2 89.9(2) . . ?
F1 P4 F3 89.1(3) . . ?
F1 P4 F5 90.4(2) . . ?
F2 P4 F3 90.0(3) . . ?
F2 P4 F5 179.7(2) . . ?
F4 P4 F1 178.0(3) . . ?
F4 P4 F2 90.4(2) . . ?
F4 P4 F3 88.9(3) . . ?
F4 P4 F5 89.3(2) . . ?
F4 P4 F6 93.4(3) . . ?
F5 P4 F3 89.9(2) . . ?
F6 P4 F1 88.6(3) . . ?
F6 P4 F2 90.2(2) . . ?
F6 P4 F3 177.7(3) . . ?
F6 P4 F5 89.9(2) . . ?
F7A P5A F12A 89.8(6) . . ?
F8A P5A F7A 86.3(6) . . ?
F8A P5A F12A 92.5(6) . . ?
F9A P5A F7A 91.0(6) . . ?
F9A P5A F8A 91.0(7) . . ?
F9A P5A F10A 91.9(6) . . ?
F9A P5A F11A 100.4(7) . . ?
F9A P5A F12A 176.4(7) . . ?
F10A P5A F7A 176.6(7) . . ?
F10A P5A F8A 91.9(6) . . ?
F10A P5A F12A 87.4(6) . . ?
F11A P5A F7A 95.7(6) . . ?
F11A P5A F8A 168.4(7) . . ?
F11A P5A F10A 85.5(6) . . ?
F11A P5A F12A 76.1(6) . . ?
F8B P5B F7B 87.5(5) . . ?
F8B P5B F9B 77.1(5) . . ?
F8B P5B F10B 94.5(5) . . ?
F8B P5B F11B 108.6(6) . . ?
F8B P5B F12B 174.1(6) . . ?
F9B P5B F7B 84.9(5) . . ?
F9B P5B F12B 98.6(5) . . ?
F10B P5B F7B 173.4(6) . . ?
F10B P5B F9B 89.4(5) . . ?
F10B P5B F11B 93.2(5) . . ?
F10B P5B F12B 89.4(5) . . ?
F11B P5B F7B 92.1(5) . . ?
F11B P5B F9B 173.5(6) . . ?
F11B P5B F12B 75.5(5) . . ?
F12B P5B F7B 88.1(5) . . ?

_smtbx_masks_special_details     ?
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 0.500 0.000 0.000 229.5 58.5 ?
2 0.500 -0.228 0.500 291.7 65.6 ?

_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_deh133
_database_code_depnum_ccdc_archive 'CCDC 2054104'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_deh133              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.42 eA-3  
RESPONSE: Due to unresolved disorder in counterion PF6 which could not be satisfactorily modelled.
;
_vrf_PLAT910_deh133              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Checked. Not deemed to impact conclusions.
;
# end Validation Reply Form

_audit_creation_date             2020-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H60 Fe N3 P3, 2(F6 P)'
_chemical_formula_sum            'C78 H60 F12 Fe N3 P5'
_chemical_formula_weight         1477.99
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9092(14)
_cell_length_b                   14.2075(14)
_cell_length_c                   21.287(2)
_cell_angle_alpha                72.199(5)
_cell_angle_beta                 78.434(5)
_cell_angle_gamma                75.908(5)
_cell_volume                     3848.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0577 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.9346.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            134036
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.819
_diffrn_reflns_theta_max         24.819
_diffrn_reflns_theta_min         2.314
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_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                11120
_reflns_number_total             13221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.424
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         13221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.1005
_refine_ls_restrained_S_all      1.132
_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)+(0.0200P)²+40.2656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2293
_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. Uiso/Uaniso restraints and constraints
Uanis(F7A) = Uanis(F8A) = Uanis(F9A) = Uanis(F10A) = Uanis(F11A) = Uanis(F12A)
Uanis(F7B) = Uanis(F8B) = Uanis(F9B) = Uanis(F10B) = Uanis(F11B) = Uanis(F12B)
3. Others
 Sof(P5B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(1)
 Sof(P5A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C37(H37),
 C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57),
 C58(H58), C63(H63), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72),
  C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
4.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C40(H40A,H40B,H40C), C66(H66A,H66B,H66C)
;
_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
C1 C 0.7777(4) 0.4833(5) 0.3244(3) 0.0260(13) Uani 1 1 d . . . . .
H1 H 0.771567 0.420467 0.355848 0.031 Uiso 1 1 calc R . . . .
C2 C 0.8220(5) 0.5490(5) 0.3427(3) 0.0283(14) Uani 1 1 d . . . . .
C3 C 0.8585(5) 0.5190(5) 0.4042(4) 0.0389(16) Uani 1 1 d . . . . .
H3 H 0.848783 0.456729 0.435165 0.047 Uiso 1 1 calc R . . . .
C4 C 0.9083(6) 0.5800(6) 0.4195(4) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.933971 0.559537 0.460787 0.059 Uiso 1 1 calc R . . . .
C5 C 0.9209(6) 0.6722(6) 0.3741(4) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.954761 0.714291 0.385137 0.058 Uiso 1 1 calc R . . . .
C6 C 0.8855(5) 0.7030(5) 0.3142(4) 0.0401(17) Uani 1 1 d . . . . .
H6 H 0.895313 0.765789 0.283946 0.048 Uiso 1 1 calc R . . . .
C7 C 0.8350(5) 0.6422(5) 0.2974(3) 0.0295(14) Uani 1 1 d . . . . .
C8 C 0.7942(4) 0.6675(4) 0.2354(3) 0.0245(12) Uani 1 1 d . . . . .
C9 C 0.7494(4) 0.5975(4) 0.2229(3) 0.0213(12) Uani 1 1 d . . . . .
C10 C 0.7107(4) 0.6222(4) 0.1626(3) 0.0223(12) Uani 1 1 d . . . . .
C11 C 0.7154(5) 0.7141(4) 0.1165(3) 0.0281(13) Uani 1 1 d . . . . .
H11 H 0.688604 0.729457 0.076065 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7589(5) 0.7847(5) 0.1282(3) 0.0307(14) Uani 1 1 d . . . . .
C13 C 0.7973(5) 0.7603(5) 0.1873(3) 0.0297(14) Uani 1 1 d . . . . .
H13 H 0.826843 0.808057 0.195837 0.036 Uiso 1 1 calc R . . . .
C14 C 0.7575(6) 0.8862(5) 0.0792(4) 0.0439(18) Uani 1 1 d . . . . .
H14A H 0.775800 0.878306 0.033963 0.066 Uiso 1 1 calc GR . . . .
H14B H 0.805605 0.919145 0.088216 0.066 Uiso 1 1 calc GR . . . .
H14C H 0.690271 0.927681 0.083475 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.6828(4) 0.5497(4) 0.0603(3) 0.0239(12) Uani 1 1 d . . . . .
C16 C 0.6170(5) 0.6103(6) 0.0164(3) 0.0375(16) Uani 1 1 d . . . . .
H16 H 0.552055 0.640248 0.033338 0.045 Uiso 1 1 calc R . . . .
C17 C 0.6445(6) 0.6279(7) -0.0518(4) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.599038 0.670744 -0.081335 0.058 Uiso 1 1 calc R . . . .
C18 C 0.7381(6) 0.5832(6) -0.0770(3) 0.0412(17) Uani 1 1 d . . . . .
H18 H 0.756515 0.594334 -0.123767 0.049 Uiso 1 1 calc R . . . .
C19 C 0.8049(5) 0.5224(5) -0.0343(3) 0.0356(15) Uani 1 1 d . . . . .
H19 H 0.869062 0.491208 -0.051468 0.043 Uiso 1 1 calc R . . . .
C20 C 0.7775(5) 0.5072(5) 0.0339(3) 0.0283(13) Uani 1 1 d . . . . .
H20 H 0.824345 0.466954 0.063105 0.034 Uiso 1 1 calc R . . . .
C21 C 0.5180(4) 0.5869(4) 0.1586(3) 0.0255(13) Uani 1 1 d . . . . .
C22 C 0.4488(5) 0.5376(5) 0.1493(3) 0.0275(13) Uani 1 1 d . . . . .
H22 H 0.471434 0.475633 0.137682 0.033 Uiso 1 1 calc R . . . .
C23 C 0.3478(5) 0.5779(5) 0.1568(3) 0.0342(15) Uani 1 1 d . . . . .
H23 H 0.301386 0.543163 0.150824 0.041 Uiso 1 1 calc R . . . .
C24 C 0.3138(5) 0.6681(6) 0.1727(4) 0.0429(17) Uani 1 1 d . . . . .
H24 H 0.244255 0.696001 0.177456 0.051 Uiso 1 1 calc R . . . .
C25 C 0.3808(5) 0.7174(5) 0.1818(4) 0.0409(17) Uani 1 1 d . . . . .
H25 H 0.357391 0.779487 0.193211 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4830(5) 0.6776(5) 0.1746(4) 0.0355(15) Uani 1 1 d . . . . .
H26 H 0.528777 0.712892 0.180604 0.043 Uiso 1 1 calc R . . . .
C27 C 0.6821(5) 0.2748(5) 0.3812(3) 0.0280(13) Uani 1 1 d . . . . .
H27 H 0.620903 0.322178 0.383295 0.034 Uiso 1 1 calc R . . . .
C28 C 0.7027(5) 0.1971(5) 0.4399(3) 0.0317(14) Uani 1 1 d . . . . .
C29 C 0.6333(6) 0.1908(6) 0.4984(3) 0.0454(18) Uani 1 1 d . . . . .
H29 H 0.574387 0.241239 0.499221 0.054 Uiso 1 1 calc R . . . .
C30 C 0.6498(7) 0.1137(7) 0.5534(4) 0.060(2) Uani 1 1 d . . . . .
H30 H 0.602302 0.109257 0.592590 0.072 Uiso 1 1 calc R . . . .
C31 C 0.7377(7) 0.0402(7) 0.5521(4) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.749058 -0.013900 0.590932 0.073 Uiso 1 1 calc R . . . .
C32 C 0.8081(6) 0.0443(6) 0.4959(3) 0.0459(19) Uani 1 1 d . . . . .
H32 H 0.867090 -0.006315 0.495906 0.055 Uiso 1 1 calc R . . . .
C33 C 0.7910(5) 0.1248(5) 0.4385(3) 0.0324(15) Uani 1 1 d . . . . .
C34 C 0.8588(5) 0.1353(4) 0.3771(3) 0.0279(13) Uani 1 1 d . . . . .
C35 C 0.8332(4) 0.2176(4) 0.3224(3) 0.0232(12) Uani 1 1 d . . . . .
C36 C 0.9009(4) 0.2314(4) 0.2632(3) 0.0235(12) Uani 1 1 d . . . . .
C37 C 0.9892(5) 0.1624(5) 0.2575(3) 0.0289(14) Uani 1 1 d . . . . .
H37 H 1.033787 0.172389 0.217013 0.035 Uiso 1 1 calc R . . . .
C38 C 1.0140(5) 0.0779(5) 0.3106(3) 0.0320(14) Uani 1 1 d . . . . .
C39 C 0.9491(5) 0.0678(5) 0.3689(3) 0.0322(14) Uani 1 1 d . . . . .
H39 H 0.966408 0.011928 0.405703 0.039 Uiso 1 1 calc R . . . .
C40 C 1.1080(6) 0.0004(6) 0.3020(4) 0.0470(19) Uani 1 1 d . . . . .
H40A H 1.103812 -0.029844 0.267204 0.071 Uiso 1 1 calc GR . . . .
H40B H 1.114975 -0.052250 0.344056 0.071 Uiso 1 1 calc GR . . . .
H40C H 1.166158 0.032998 0.289129 0.071 Uiso 1 1 calc GR . . . .
C41 C 0.9253(4) 0.3067(4) 0.1229(3) 0.0223(12) Uani 1 1 d . . . . .
C42 C 1.0214(5) 0.3199(5) 0.0928(3) 0.0319(14) Uani 1 1 d . . . . .
H42 H 1.058130 0.351317 0.110866 0.038 Uiso 1 1 calc R . . . .
C43 C 1.0636(6) 0.2872(6) 0.0362(4) 0.0422(17) Uani 1 1 d . . . . .
H43 H 1.128714 0.297654 0.015368 0.051 Uiso 1 1 calc R . . . .
C44 C 1.0125(5) 0.2401(5) 0.0102(3) 0.0385(16) Uani 1 1 d . . . . .
H44 H 1.042156 0.217422 -0.028173 0.046 Uiso 1 1 calc R . . . .
C45 C 0.9169(5) 0.2258(5) 0.0403(3) 0.0365(15) Uani 1 1 d . . . . .
H45 H 0.880595 0.193802 0.022375 0.044 Uiso 1 1 calc R . . . .
C46 C 0.8752(5) 0.2581(5) 0.0959(3) 0.0295(14) Uani 1 1 d . . . . .
H46 H 0.810240 0.247053 0.116612 0.035 Uiso 1 1 calc R . . . .
C47 C 0.9492(4) 0.4260(5) 0.2024(3) 0.0241(12) Uani 1 1 d . . . . .
C48 C 0.9975(5) 0.4040(5) 0.2580(3) 0.0323(14) Uani 1 1 d . . . . .
H48 H 0.991657 0.344354 0.292915 0.039 Uiso 1 1 calc R . . . .
C49 C 1.0541(5) 0.4694(6) 0.2624(4) 0.0404(17) Uani 1 1 d . . . . .
H49 H 1.085202 0.454752 0.301035 0.048 Uiso 1 1 calc R . . . .
C50 C 1.0660(5) 0.5551(6) 0.2115(4) 0.0404(17) Uani 1 1 d . . . . .
H50 H 1.106589 0.598083 0.214564 0.049 Uiso 1 1 calc R . . . .
C51 C 1.0181(5) 0.5780(5) 0.1559(3) 0.0341(15) Uani 1 1 d . . . . .
H51 H 1.025545 0.637059 0.120743 0.041 Uiso 1 1 calc R . . . .
C52 C 0.9593(5) 0.5146(5) 0.1515(3) 0.0279(13) Uani 1 1 d . . . . .
H52 H 0.925599 0.531390 0.113689 0.033 Uiso 1 1 calc R . . . .
C53 C 0.5259(5) 0.5064(5) 0.3102(3) 0.0283(13) Uani 1 1 d . . . . .
H53 H 0.575118 0.542735 0.309898 0.034 Uiso 1 1 calc R . . . .
C54 C 0.4263(5) 0.5413(5) 0.3378(3) 0.0320(14) Uani 1 1 d . . . . .
C55 C 0.4025(6) 0.6272(6) 0.3604(4) 0.0468(19) Uani 1 1 d . . . . .
H55 H 0.453468 0.662471 0.358340 0.056 Uiso 1 1 calc R . . . .
C56 C 0.3056(7) 0.6616(7) 0.3856(5) 0.068(3) Uani 1 1 d . . . . .
H56 H 0.289136 0.721547 0.399700 0.081 Uiso 1 1 calc R . . . .
C57 C 0.2312(6) 0.6072(7) 0.3903(5) 0.064(3) Uani 1 1 d . . . . .
H57 H 0.164897 0.629158 0.409567 0.077 Uiso 1 1 calc R . . . .
C58 C 0.2528(5) 0.5236(6) 0.3676(4) 0.049(2) Uani 1 1 d . . . . .
H58 H 0.201247 0.488847 0.370218 0.059 Uiso 1 1 calc R . . . .
C59 C 0.3513(5) 0.4882(5) 0.3403(3) 0.0338(15) Uani 1 1 d . . . . .
C60 C 0.3811(5) 0.4027(5) 0.3130(3) 0.0285(13) Uani 1 1 d . . . . .
C61 C 0.4823(4) 0.3770(4) 0.2854(3) 0.0222(12) Uani 1 1 d . . . . .
C62 C 0.5092(4) 0.2981(4) 0.2551(3) 0.0243(12) Uani 1 1 d . . . . .
C63 C 0.4387(5) 0.2468(5) 0.2515(3) 0.0314(14) Uani 1 1 d . . . . .
H63 H 0.458639 0.194621 0.229608 0.038 Uiso 1 1 calc R . . . .
C64 C 0.3389(5) 0.2699(5) 0.2792(3) 0.0366(16) Uani 1 1 d . . . . .
C65 C 0.3121(5) 0.3471(5) 0.3096(3) 0.0363(15) Uani 1 1 d . . . . .
H65 H 0.244562 0.363411 0.328934 0.044 Uiso 1 1 calc R . . . .
C66 C 0.2622(6) 0.2141(7) 0.2746(4) 0.053(2) Uani 1 1 d . . . . .
H66A H 0.238042 0.243227 0.231241 0.079 Uiso 1 1 calc GR . . . .
H66B H 0.205973 0.219926 0.310143 0.079 Uiso 1 1 calc GR . . . .
H66C H 0.292876 0.142835 0.279534 0.079 Uiso 1 1 calc GR . . . .
C67 C 0.6300(4) 0.2466(5) 0.1414(3) 0.0255(13) Uani 1 1 d . . . . .
C68 C 0.6181(6) 0.1540(5) 0.1380(4) 0.0421(17) Uani 1 1 d . . . . .
H68 H 0.616045 0.099390 0.177088 0.050 Uiso 1 1 calc R . . . .
C69 C 0.6093(7) 0.1413(6) 0.0774(5) 0.059(2) Uani 1 1 d . . . . .
H69 H 0.599014 0.078474 0.075652 0.071 Uiso 1 1 calc R . . . .
C70 C 0.6152(6) 0.2187(6) 0.0199(4) 0.051(2) Uani 1 1 d . . . . .
H70 H 0.612369 0.208375 -0.021655 0.061 Uiso 1 1 calc R . . . .
C71 C 0.6253(5) 0.3118(6) 0.0230(4) 0.0423(17) Uani 1 1 d . . . . .
H71 H 0.628742 0.365947 -0.016351 0.051 Uiso 1 1 calc R . . . .
C72 C 0.6305(5) 0.3251(5) 0.0838(3) 0.0304(14) Uani 1 1 d . . . . .
H72 H 0.634421 0.389724 0.086059 0.037 Uiso 1 1 calc R . . . .
C73 C 0.6818(5) 0.1400(4) 0.2702(3) 0.0280(13) Uani 1 1 d . . . . .
C74 C 0.6295(5) 0.1024(5) 0.3325(3) 0.0356(15) Uani 1 1 d . . . . .
H74 H 0.568381 0.141105 0.347813 0.043 Uiso 1 1 calc R . . . .
C75 C 0.6677(7) 0.0065(5) 0.3727(4) 0.0482(19) Uani 1 1 d . . . . .
H75 H 0.632346 -0.019593 0.415182 0.058 Uiso 1 1 calc R . . . .
C76 C 0.7563(7) -0.0493(5) 0.3503(4) 0.053(2) Uani 1 1 d . . . . .
H76 H 0.782393 -0.113278 0.377966 0.064 Uiso 1 1 calc R . . . .
C77 C 0.8076(6) -0.0134(5) 0.2885(4) 0.0446(18) Uani 1 1 d . . . . .
H77 H 0.868088 -0.053245 0.273408 0.054 Uiso 1 1 calc R . . . .
C78 C 0.7713(5) 0.0805(5) 0.2481(4) 0.0343(15) Uani 1 1 d . . . . .
H78 H 0.806896 0.104794 0.205366 0.041 Uiso 1 1 calc R . . . .
Fe1 Fe 0.70069(6) 0.39343(6) 0.23756(4) 0.0185(2) Uani 1 1 d . . . . .
N1 N 0.7441(3) 0.5023(3) 0.2670(2) 0.0205(10) Uani 1 1 d . . . . .
N2 N 0.7415(4) 0.2863(4) 0.3239(2) 0.0220(10) Uani 1 1 d . . . . .
N3 N 0.5557(3) 0.4293(3) 0.2854(2) 0.0215(10) Uani 1 1 d . . . . .
P1 P 0.65186(11) 0.52888(11) 0.15085(7) 0.0202(3) Uani 1 1 d . . . . .
P2 P 0.86642(11) 0.34587(11) 0.19850(7) 0.0197(3) Uani 1 1 d . . . . .
P3 P 0.64027(11) 0.26834(11) 0.22022(7) 0.0211(3) Uani 1 1 d . . . . .
F1 F 0.9838(4) 0.1535(4) 0.5019(3) 0.0716(15) Uani 1 1 d . . . . .
F2 F 1.0834(4) 0.3429(4) 0.4245(3) 0.0733(15) Uani 1 1 d . . . . .
F3 F 0.9666(3) 0.3131(4) 0.5117(2) 0.0647(15) Uani 1 1 d . . . . .
F4 F 1.1002(4) 0.1870(4) 0.4148(2) 0.0720(15) Uani 1 1 d . . . . .
F5 F 1.1161(3) 0.2067(4) 0.5124(2) 0.0599(13) Uani 1 1 d . . . . .
F6 F 0.9469(4) 0.2888(3) 0.4166(2) 0.0507(11) Uani 1 1 d . . . . .
P4 P 1.03253(14) 0.24777(14) 0.46421(9) 0.0350(4) Uani 1 1 d . . . . .
P5A P 0.4710(4) 0.1119(3) 0.7392(2) 0.0496(12) Uani 0.475(4) 1 d . . P A 1
F7A F 0.3697(8) 0.0894(9) 0.7527(6) 0.0788(16) Uani 0.475(4) 1 d . . P A 1
F8A F 0.5823(8) 0.1314(10) 0.7247(6) 0.0788(16) Uani 0.475(4) 1 d . . P A 1
F9A F 0.4247(8) 0.2269(9) 0.7206(6) 0.0788(16) Uani 0.475(4) 1 d . . P A 1
F10A F 0.5364(8) 0.0232(10) 0.7440(6) 0.0788(16) Uani 0.475(4) 1 d . . P A 1
F11A F 0.4705(8) 0.1041(9) 0.8112(6) 0.0788(16) Uani 0.475(4) 1 d . . P A 1
F12A F 0.4687(8) 0.1325(10) 0.6634(6) 0.0788(16) Uani 0.475(4) 1 d . . P A 1
P5B P 0.9404(3) 0.0813(3) 0.8787(2) 0.0481(11) Uani 0.525(4) 1 d . . P A 2
F7B F 0.9464(11) 0.1777(8) 0.8841(7) 0.1015(19) Uani 0.525(4) 1 d . . P A 2
F8B F 0.9414(11) -0.0193(9) 0.8627(7) 0.1015(19) Uani 0.525(4) 1 d . . P A 2
F9B F 1.0339(12) 0.0476(9) 0.8503(7) 0.1015(19) Uani 0.525(4) 1 d . . P A 2
F10B F 0.8263(11) 0.1052(8) 0.9241(7) 0.1015(19) Uani 0.525(4) 1 d . . P A 2
F11B F 0.9592(11) 0.1369(8) 0.8082(7) 0.1015(19) Uani 0.525(4) 1 d . . P A 2
F12B F 0.9504(11) 0.0286(9) 0.9410(7) 0.1015(19) Uani 0.525(4) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.414(9) . ?
C1 N1 1.322(7) . ?
C2 C3 1.405(9) . ?
C2 C7 1.408(9) . ?
C3 C4 1.376(10) . ?
C4 C5 1.396(11) . ?
C5 C6 1.366(10) . ?
C6 C7 1.399(9) . ?
C7 C8 1.449(9) . ?
C8 C9 1.407(8) . ?
C8 C13 1.406(9) . ?
C9 C10 1.402(8) . ?
C9 N1 1.401(7) . ?
C10 C11 1.380(8) . ?
C10 P1 1.818(6) . ?
C11 C12 1.395(9) . ?
C12 C13 1.378(9) . ?
C12 C14 1.498(9) . ?
C15 C16 1.386(9) . ?
C15 C20 1.393(9) . ?
C15 P1 1.834(6) . ?
C16 C17 1.386(10) . ?
C17 C18 1.383(11) . ?
C18 C19 1.378(10) . ?
C19 C20 1.388(9) . ?
C21 C22 1.395(9) . ?
C21 C26 1.382(9) . ?
C21 P1 1.840(6) . ?
C22 C23 1.379(9) . ?
C23 C24 1.374(10) . ?
C24 C25 1.367(10) . ?
C25 C26 1.391(9) . ?
C27 C28 1.418(9) . ?
C27 N2 1.318(8) . ?
C28 C29 1.407(9) . ?
C28 C33 1.398(10) . ?
C29 C30 1.351(11) . ?
C30 C31 1.403(13) . ?
C31 C32 1.383(11) . ?
C32 C33 1.409(9) . ?
C33 C34 1.440(9) . ?
C34 C35 1.409(8) . ?
C34 C39 1.399(9) . ?
C35 C36 1.405(8) . ?
C35 N2 1.406(7) . ?
C36 C37 1.383(8) . ?
C36 P2 1.812(6) . ?
C37 C38 1.401(9) . ?
C38 C39 1.371(9) . ?
C38 C40 1.511(9) . ?
C41 C42 1.391(9) . ?
C41 C46 1.388(8) . ?
C41 P2 1.836(6) . ?
C42 C43 1.392(9) . ?
C43 C44 1.370(10) . ?
C44 C45 1.389(10) . ?
C45 C46 1.370(9) . ?
C47 C48 1.393(8) . ?
C47 C52 1.403(9) . ?
C47 P2 1.834(6) . ?
C48 C49 1.389(9) . ?
C49 C50 1.379(11) . ?
C50 C51 1.389(10) . ?
C51 C52 1.389(9) . ?
C53 C54 1.423(9) . ?
C53 N3 1.304(8) . ?
C54 C55 1.388(9) . ?
C54 C59 1.413(9) . ?
C55 C56 1.376(11) . ?
C56 C57 1.407(12) . ?
C57 C58 1.361(11) . ?
C58 C59 1.410(9) . ?
C59 C60 1.441(9) . ?
C60 C61 1.417(8) . ?
C60 C65 1.409(9) . ?
C61 C62 1.398(8) . ?
C61 N3 1.402(7) . ?
C62 C63 1.382(9) . ?
C62 P3 1.823(6) . ?
C63 C64 1.397(9) . ?
C64 C65 1.378(10) . ?
C64 C66 1.509(9) . ?
C67 C68 1.390(9) . ?
C67 C72 1.383(9) . ?
C67 P3 1.835(6) . ?
C68 C69 1.387(10) . ?
C69 C70 1.377(12) . ?
C70 C71 1.386(11) . ?
C71 C72 1.382(9) . ?
C73 C74 1.394(9) . ?
C73 C78 1.408(9) . ?
C73 P3 1.827(6) . ?
C74 C75 1.410(10) . ?
C75 C76 1.375(12) . ?
C76 C77 1.375(12) . ?
C77 C78 1.385(9) . ?
Fe1 N1 2.086(5) . ?
Fe1 N2 2.075(5) . ?
Fe1 N3 2.087(5) . ?
Fe1 P1 2.2948(16) . ?
Fe1 P2 2.2974(17) . ?
Fe1 P3 2.2921(17) . ?
F1 P4 1.570(5) . ?
F2 P4 1.603(5) . ?
F3 P4 1.586(4) . ?
F4 P4 1.582(5) . ?
F5 P4 1.589(4) . ?
F6 P4 1.604(4) . ?
P5A F7A 1.473(13) . ?
P5A F8A 1.592(13) . ?
P5A F9A 1.561(13) . ?
P5A F10A 1.351(12) . ?
P5A F11A 1.503(13) . ?
P5A F12A 1.554(13) . ?
P5B F7B 1.433(12) . ?
P5B F8B 1.562(12) . ?
P5B F9B 1.358(15) . ?
P5B F10B 1.700(15) . ?
P5B F11B 1.470(14) . ?
P5B F12B 1.324(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 125.3(6) . . ?
C3 C2 C1 120.3(6) . . ?
C3 C2 C7 119.8(6) . . ?
C7 C2 C1 119.7(6) . . ?
C4 C3 C2 120.0(7) . . ?
C3 C4 C5 119.6(7) . . ?
C6 C5 C4 121.4(7) . . ?
C5 C6 C7 120.1(7) . . ?
C2 C7 C8 116.2(5) . . ?
C6 C7 C2 119.1(6) . . ?
C6 C7 C8 124.7(6) . . ?
C9 C8 C7 119.3(5) . . ?
C13 C8 C7 122.1(5) . . ?
C13 C8 C9 118.6(5) . . ?
C10 C9 C8 119.0(5) . . ?
N1 C9 C8 123.0(5) . . ?
N1 C9 C10 117.9(5) . . ?
C9 C10 P1 116.3(4) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 P1 122.9(5) . . ?
C10 C11 C12 121.2(6) . . ?
C11 C12 C14 120.0(6) . . ?
C13 C12 C11 118.2(6) . . ?
C13 C12 C14 121.7(6) . . ?
C12 C13 C8 122.4(6) . . ?
C16 C15 C20 118.0(6) . . ?
C16 C15 P1 122.5(5) . . ?
C20 C15 P1 119.4(5) . . ?
C17 C16 C15 121.0(7) . . ?
C18 C17 C16 120.0(7) . . ?
C19 C18 C17 120.1(6) . . ?
C18 C19 C20 119.5(6) . . ?
C19 C20 C15 121.4(6) . . ?
C22 C21 P1 119.5(5) . . ?
C26 C21 C22 118.4(6) . . ?
C26 C21 P1 122.1(5) . . ?
C23 C22 C21 120.7(6) . . ?
C24 C23 C22 120.4(6) . . ?
C25 C24 C23 119.6(6) . . ?
C24 C25 C26 120.7(7) . . ?
C21 C26 C25 120.3(6) . . ?
N2 C27 C28 124.8(6) . . ?
C29 C28 C27 120.3(6) . . ?
C33 C28 C27 119.4(6) . . ?
C33 C28 C29 120.3(6) . . ?
C30 C29 C28 120.7(8) . . ?
C29 C30 C31 119.3(7) . . ?
C32 C31 C30 121.8(7) . . ?
C31 C32 C33 118.9(8) . . ?
C28 C33 C32 119.0(6) . . ?
C28 C33 C34 117.6(6) . . ?
C32 C33 C34 123.3(7) . . ?
C35 C34 C33 118.6(6) . . ?
C39 C34 C33 123.4(6) . . ?
C39 C34 C35 118.0(6) . . ?
C36 C35 C34 119.2(5) . . ?
C36 C35 N2 118.2(5) . . ?
N2 C35 C34 122.6(5) . . ?
C35 C36 P2 115.7(4) . . ?
C37 C36 C35 120.5(5) . . ?
C37 C36 P2 123.8(5) . . ?
C36 C37 C38 121.1(6) . . ?
C37 C38 C40 120.1(6) . . ?
C39 C38 C37 117.7(6) . . ?
C39 C38 C40 122.2(6) . . ?
C38 C39 C34 123.5(6) . . ?
C42 C41 P2 122.1(5) . . ?
C46 C41 C42 118.2(5) . . ?
C46 C41 P2 119.6(5) . . ?
C41 C42 C43 120.0(6) . . ?
C44 C43 C42 120.8(6) . . ?
C43 C44 C45 119.5(6) . . ?
C46 C45 C44 119.7(6) . . ?
C45 C46 C41 121.8(6) . . ?
C48 C47 C52 118.8(6) . . ?
C48 C47 P2 120.6(5) . . ?
C52 C47 P2 120.4(4) . . ?
C49 C48 C47 120.0(6) . . ?
C50 C49 C48 121.1(6) . . ?
C49 C50 C51 119.4(6) . . ?
C52 C51 C50 120.1(6) . . ?
C51 C52 C47 120.5(6) . . ?
N3 C53 C54 126.0(6) . . ?
C55 C54 C53 120.8(6) . . ?
C55 C54 C59 120.4(6) . . ?
C59 C54 C53 118.8(6) . . ?
C56 C55 C54 120.4(7) . . ?
C55 C56 C57 119.5(7) . . ?
C58 C57 C56 120.9(7) . . ?
C57 C58 C59 120.5(7) . . ?
C54 C59 C60 117.0(6) . . ?
C58 C59 C54 118.2(6) . . ?
C58 C59 C60 124.8(6) . . ?
C61 C60 C59 119.0(6) . . ?
C65 C60 C59 122.2(6) . . ?
C65 C60 C61 118.8(6) . . ?
C62 C61 C60 118.6(5) . . ?
C62 C61 N3 118.7(5) . . ?
N3 C61 C60 122.7(5) . . ?
C61 C62 P3 116.7(4) . . ?
C63 C62 C61 120.8(6) . . ?
C63 C62 P3 122.5(5) . . ?
C62 C63 C64 121.6(6) . . ?
C63 C64 C66 121.3(6) . . ?
C65 C64 C63 117.8(6) . . ?
C65 C64 C66 120.9(6) . . ?
C64 C65 C60 122.4(6) . . ?
C68 C67 P3 122.0(5) . . ?
C72 C67 C68 118.5(6) . . ?
C72 C67 P3 119.5(5) . . ?
C69 C68 C67 120.1(7) . . ?
C70 C69 C68 120.7(7) . . ?
C69 C70 C71 119.7(7) . . ?
C72 C71 C70 119.3(7) . . ?
C71 C72 C67 121.7(6) . . ?
C74 C73 C78 119.2(6) . . ?
C74 C73 P3 120.7(5) . . ?
C78 C73 P3 120.0(5) . . ?
C73 C74 C75 119.7(7) . . ?
C76 C75 C74 119.9(7) . . ?
C77 C76 C75 120.8(7) . . ?
C76 C77 C78 120.3(7) . . ?
C77 C78 C73 120.2(7) . . ?
N1 Fe1 N3 90.36(18) . . ?
N1 Fe1 P1 82.52(13) . . ?
N1 Fe1 P2 86.88(13) . . ?
N1 Fe1 P3 171.75(14) . . ?
N2 Fe1 N1 89.97(18) . . ?
N2 Fe1 N3 90.61(19) . . ?
N2 Fe1 P1 171.59(14) . . ?
N2 Fe1 P2 82.49(14) . . ?
N2 Fe1 P3 84.73(14) . . ?
N3 Fe1 P1 85.67(13) . . ?
N3 Fe1 P2 172.57(14) . . ?
N3 Fe1 P3 83.40(14) . . ?
P1 Fe1 P2 100.79(6) . . ?
P3 Fe1 P1 102.30(6) . . ?
P3 Fe1 P2 98.64(6) . . ?
C1 N1 C9 116.2(5) . . ?
C1 N1 Fe1 123.0(4) . . ?
C9 N1 Fe1 120.5(4) . . ?
C27 N2 C35 116.8(5) . . ?
C27 N2 Fe1 122.7(4) . . ?
C35 N2 Fe1 120.3(4) . . ?
C53 N3 C61 116.6(5) . . ?
C53 N3 Fe1 122.7(4) . . ?
C61 N3 Fe1 120.4(4) . . ?
C10 P1 C15 100.3(3) . . ?
C10 P1 C21 103.2(3) . . ?
C10 P1 Fe1 100.49(19) . . ?
C15 P1 C21 101.3(3) . . ?
C15 P1 Fe1 131.5(2) . . ?
C21 P1 Fe1 115.8(2) . . ?
C36 P2 C41 101.6(3) . . ?
C36 P2 C47 102.9(3) . . ?
C36 P2 Fe1 100.4(2) . . ?
C41 P2 Fe1 130.69(19) . . ?
C47 P2 C41 101.7(3) . . ?
C47 P2 Fe1 115.39(19) . . ?
C62 P3 C67 101.8(3) . . ?
C62 P3 C73 102.9(3) . . ?
C62 P3 Fe1 100.6(2) . . ?
C67 P3 Fe1 129.1(2) . . ?
C73 P3 C67 101.6(3) . . ?
C73 P3 Fe1 116.8(2) . . ?
F1 P4 F2 178.8(4) . . ?
F1 P4 F3 93.1(3) . . ?
F1 P4 F4 89.4(3) . . ?
F1 P4 F5 89.6(3) . . ?
F1 P4 F6 89.8(3) . . ?
F2 P4 F6 90.0(3) . . ?
F3 P4 F2 88.1(3) . . ?
F3 P4 F5 90.4(2) . . ?
F3 P4 F6 89.0(2) . . ?
F4 P4 F2 89.4(3) . . ?
F4 P4 F3 177.4(3) . . ?
F4 P4 F5 89.9(3) . . ?
F4 P4 F6 90.7(3) . . ?
F5 P4 F2 90.6(3) . . ?
F5 P4 F6 179.1(3) . . ?
F7A P5A F8A 177.7(7) . . ?
F7A P5A F9A 89.6(7) . . ?
F7A P5A F11A 91.8(7) . . ?
F7A P5A F12A 89.4(7) . . ?
F9A P5A F8A 92.7(7) . . ?
F10A P5A F7A 107.1(8) . . ?
F10A P5A F8A 70.5(7) . . ?
F10A P5A F9A 162.1(8) . . ?
F10A P5A F11A 91.3(8) . . ?
F10A P5A F12A 94.2(7) . . ?
F11A P5A F8A 88.5(7) . . ?
F11A P5A F9A 94.5(7) . . ?
F11A P5A F12A 173.8(8) . . ?
F12A P5A F8A 90.6(7) . . ?
F12A P5A F9A 79.4(7) . . ?
F7B P5B F8B 172.0(8) . . ?
F7B P5B F10B 82.5(7) . . ?
F7B P5B F11B 78.6(7) . . ?
F8B P5B F10B 103.8(7) . . ?
F9B P5B F7B 103.2(9) . . ?
F9B P5B F8B 71.4(8) . . ?
F9B P5B F10B 170.6(7) . . ?
F9B P5B F11B 68.3(8) . . ?
F11B P5B F8B 93.8(7) . . ?
F11B P5B F10B 120.6(8) . . ?
F12B P5B F7B 98.3(8) . . ?
F12B P5B F8B 88.3(7) . . ?
F12B P5B F9B 97.7(9) . . ?
F12B P5B F10B 73.8(8) . . ?
F12B P5B F11B 164.2(10) . . ?

_smtbx_masks_special_details     ?
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 0.500 1.000 0.000 282.8 58.5 ?
2 0.500 -0.230 0.500 303.6 72.3 ?

