# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

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

data_mo_20138_0m
_database_code_depnum_ccdc_archive 'CCDC 2081604'
loop_
_audit_author_name
_audit_author_address
'Ryan VanderLinden'
;University of Utah
United States of America
;
_audit_update_record             
;
2021-05-04 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_mo_20138_0m         
;
PROBLEM: Atom F78A            has ADP max/min Ratio .....        4.2 prolat
RESPONSE: This is the result of postional disorder in a CF3 group even after
ADP restraints (RIGU) have been applied 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H41 Fe N3 O1 P2, C32 H12 B F24, C4 H10 O'
_chemical_formula_sum            'C60 H64 B F24 Fe N3 O2 P2'
_chemical_formula_weight         1443.74

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6976(6)
_cell_length_b                   23.8148(12)
_cell_length_c                   20.2227(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.742(2)
_cell_angle_gamma                90
_cell_volume                     6520.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    117(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.67

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.393
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4509
_exptl_absorpt_correction_T_max  0.5626
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      117(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57796
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13299
_reflns_number_gt                10706
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0290P)²+22.1785P] 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         13299
_refine_ls_number_parameters     983
_refine_ls_number_restraints     261
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.125
_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
Fe1 Fe 0.91067(5) 0.54804(4) 0.16246(3) 0.0568(3) Uani 1 1 d D . . . .
P1 P 0.80668(7) 0.60121(5) 0.09400(5) 0.0265(2) Uani 1 1 d . . . . .
P2 P 0.99404(7) 0.49671(4) 0.24447(5) 0.0217(2) Uani 1 1 d . . . . .
N1A N 0.8361(8) 0.4673(5) 0.1269(7) 0.097(4) Uani 0.5 1 d D . P A 1
N2A N 0.7979(11) 0.4294(6) 0.1067(10) 0.166(9) Uani 0.5 1 d D . P A 1
N1B N 0.9431(10) 0.6303(5) 0.2193(7) 0.101(4) Uani 0.5 1 d D . P A 2
N2B N 0.9538(14) 0.6688(6) 0.2496(10) 0.158(8) Uani 0.5 1 d D . P A 2
C1 C 1.0017(4) 0.5469(3) 0.1115(3) 0.077(2) Uani 1 1 d . . . . .
O1 O 1.0624(3) 0.5463(3) 0.0777(2) 0.0971(19) Uani 1 1 d . . . . .
N5 N 0.8064(2) 0.55078(13) 0.22238(14) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.7350(4) 0.63013(19) 0.15523(19) 0.0378(10) Uani 1 1 d . . . . .
H2A H 0.763942 0.666442 0.172093 0.045 Uiso 1 1 calc R U . . .
H2B H 0.666316 0.637104 0.133482 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7345(3) 0.59036(16) 0.21259(17) 0.0247(8) Uani 1 1 d . . . . .
C4 C 0.6636(3) 0.59460(17) 0.25488(18) 0.0272(8) Uani 1 1 d . . . . .
H4 H 0.613427 0.622371 0.246965 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6665(3) 0.55870(18) 0.30780(19) 0.0316(9) Uani 1 1 d . . . . .
H5 H 0.619190 0.561640 0.337420 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7396(3) 0.51782(18) 0.31776(19) 0.0312(9) Uani 1 1 d . . . . .
H6 H 0.742216 0.492137 0.353925 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8087(3) 0.51486(17) 0.27447(18) 0.0254(8) Uani 1 1 d . . . . .
C8 C 0.8889(3) 0.47160(18) 0.2827(2) 0.0320(9) Uani 1 1 d . . . . .
H8A H 0.863554 0.436098 0.261041 0.038 Uiso 1 1 calc R U . . .
H8B H 0.910419 0.464091 0.330816 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7159(4) 0.5612(3) 0.0345(2) 0.0597(16) Uani 1 1 d . . . . .
C10 C 0.6599(6) 0.5228(4) 0.0773(3) 0.113(3) Uani 1 1 d . . . . .
H10A H 0.621055 0.495266 0.048414 0.169 Uiso 1 1 calc R U . . .
H10B H 0.615737 0.545580 0.100203 0.169 Uiso 1 1 calc R U . . .
H10C H 0.707421 0.503171 0.110528 0.169 Uiso 1 1 calc R U . . .
C11 C 0.6416(5) 0.5974(5) -0.0105(3) 0.124(4) Uani 1 1 d . . . . .
H11A H 0.589577 0.573408 -0.034266 0.186 Uiso 1 1 calc R U . . .
H11B H 0.675249 0.617254 -0.042960 0.186 Uiso 1 1 calc R U . . .
H11C H 0.612183 0.624695 0.016903 0.186 Uiso 1 1 calc R U . . .
C12 C 0.7725(6) 0.5232(3) -0.0092(3) 0.089(2) Uani 1 1 d . . . . .
H12A H 0.726208 0.496819 -0.034648 0.133 Uiso 1 1 calc R U . . .
H12B H 0.823717 0.502127 0.019683 0.133 Uiso 1 1 calc R U . . .
H12C H 0.803184 0.546508 -0.040240 0.133 Uiso 1 1 calc R U . . .
C13 C 0.8516(5) 0.6654(3) 0.0539(3) 0.0679(17) Uani 1 1 d . . . . .
C14 C 0.7721(8) 0.7104(3) 0.0393(4) 0.134(4) Uani 1 1 d . . . . .
H14A H 0.798895 0.742731 0.018065 0.201 Uiso 1 1 calc R U . . .
H14B H 0.750774 0.722300 0.081271 0.201 Uiso 1 1 calc R U . . .
H14C H 0.715497 0.695109 0.009233 0.201 Uiso 1 1 calc R U . . .
C15 C 0.8905(5) 0.6483(3) -0.0114(3) 0.085(2) Uani 1 1 d . . . . .
H15A H 0.926380 0.679881 -0.027370 0.128 Uiso 1 1 calc R U . . .
H15B H 0.834643 0.638165 -0.045606 0.128 Uiso 1 1 calc R U . . .
H15C H 0.934941 0.616027 -0.002508 0.128 Uiso 1 1 calc R U . . .
C16 C 0.9401(7) 0.6884(4) 0.1030(4) 0.131(4) Uani 1 1 d . . . . .
H16A H 0.964651 0.722807 0.084643 0.197 Uiso 1 1 calc R U . . .
H16B H 0.992941 0.660253 0.109400 0.197 Uiso 1 1 calc R U . . .
H16C H 0.918978 0.696707 0.146145 0.197 Uiso 1 1 calc R U . . .
C17 C 1.0573(4) 0.4309(2) 0.2230(3) 0.0474(12) Uani 1 1 d . . . . .
C18 C 1.0650(5) 0.3871(2) 0.2795(4) 0.082(2) Uani 1 1 d . . . . .
H18A H 1.097055 0.353136 0.265802 0.124 Uiso 1 1 calc R U . . .
H18B H 0.998704 0.377758 0.288638 0.124 Uiso 1 1 calc R U . . .
H18C H 1.104243 0.402524 0.319989 0.124 Uiso 1 1 calc R U . . .
C19 C 0.9954(6) 0.4061(3) 0.1604(4) 0.107(3) Uani 1 1 d . . . . .
H19A H 1.023459 0.369922 0.149790 0.160 Uiso 1 1 calc R U . . .
H19B H 0.995762 0.431910 0.122654 0.160 Uiso 1 1 calc R U . . .
H19C H 0.927357 0.400563 0.168551 0.160 Uiso 1 1 calc R U . . .
C20 C 1.1610(4) 0.4444(2) 0.2072(3) 0.0596(15) Uani 1 1 d . . . . .
H20A H 1.187609 0.411436 0.187116 0.089 Uiso 1 1 calc R U . . .
H20B H 1.204373 0.454379 0.248667 0.089 Uiso 1 1 calc R U . . .
H20C H 1.157051 0.475987 0.175889 0.089 Uiso 1 1 calc R U . . .
C21 C 1.0717(3) 0.5373(2) 0.3122(2) 0.0424(11) Uani 1 1 d . . . . .
C22 C 1.1245(4) 0.5010(3) 0.3686(3) 0.074(2) Uani 1 1 d . . . . .
H22A H 1.156284 0.525182 0.404858 0.111 Uiso 1 1 calc R U . . .
H22B H 1.174679 0.478079 0.351671 0.111 Uiso 1 1 calc R U . . .
H22C H 1.076499 0.476495 0.385595 0.111 Uiso 1 1 calc R U . . .
C23 C 1.1482(4) 0.5720(2) 0.2814(4) 0.0699(18) Uani 1 1 d . . . . .
H23A H 1.186505 0.595079 0.316161 0.105 Uiso 1 1 calc R U . . .
H23B H 1.114132 0.596337 0.246160 0.105 Uiso 1 1 calc R U . . .
H23C H 1.192731 0.546598 0.262163 0.105 Uiso 1 1 calc R U . . .
C24 C 1.0024(5) 0.5790(3) 0.3401(4) 0.090(3) Uani 1 1 d . . . . .
H24A H 1.041697 0.608234 0.365935 0.135 Uiso 1 1 calc R U . . .
H24B H 0.962996 0.559036 0.369229 0.135 Uiso 1 1 calc R U . . .
H24C H 0.958313 0.596375 0.303026 0.135 Uiso 1 1 calc R U . . .
B1 B 0.5457(3) 0.32374(17) 0.61318(19) 0.0192(8) Uani 1 1 d . . . . .
C25 C 0.5671(2) 0.38521(14) 0.64933(16) 0.0176(7) Uani 1 1 d . . . . .
C26 C 0.5790(2) 0.39164(15) 0.71901(16) 0.0189(7) Uani 1 1 d . . . . .
H26 H 0.581279 0.359017 0.746247 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5874(3) 0.44383(16) 0.74958(17) 0.0230(8) Uani 1 1 d . . . . .
C28 C 0.5830(3) 0.49283(16) 0.71238(18) 0.0244(8) Uani 1 1 d . . . . .
H28 H 0.588470 0.528596 0.733414 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5703(3) 0.48777(15) 0.64324(18) 0.0223(7) Uani 1 1 d . . . . .
C30 C 0.5626(3) 0.43547(15) 0.61231(17) 0.0205(7) Uani 1 1 d . . . . .
H30 H 0.553970 0.433599 0.564855 0.025 Uiso 1 1 calc R U . . .
C31 C 0.6033(3) 0.44715(18) 0.82427(19) 0.0321(9) Uani 1 1 d . . . . .
F32 F 0.69461(19) 0.43359(15) 0.85098(12) 0.0581(8) Uani 1 1 d D . . . .
F33 F 0.5847(4) 0.49694(14) 0.84749(14) 0.0929(15) Uani 1 1 d D . . . .
F34 F 0.5467(2) 0.41134(15) 0.85188(12) 0.0606(9) Uani 1 1 d D . . . .
C35 C 0.5592(3) 0.53989(17) 0.6010(2) 0.0342(9) Uani 1 1 d . . . . .
F36 F 0.5953(2) 0.53424(11) 0.54386(13) 0.0522(7) Uani 1 1 d . . . . .
F37 F 0.4645(2) 0.55358(13) 0.58296(18) 0.0686(9) Uani 1 1 d . . . . .
F38 F 0.6034(3) 0.58422(11) 0.63206(15) 0.0653(9) Uani 1 1 d . . . . .
C39 C 0.5807(3) 0.32219(14) 0.53932(16) 0.0193(7) Uani 1 1 d . . . . .
C40 C 0.6662(3) 0.34964(15) 0.52680(17) 0.0215(7) Uani 1 1 d . . . . .
H40 H 0.704017 0.370219 0.561972 0.026 Uiso 1 1 calc R U . . .
C41 C 0.6980(3) 0.34789(16) 0.46452(17) 0.0234(8) Uani 1 1 d . . . . .
C42 C 0.6473(3) 0.31669(17) 0.41284(18) 0.0289(8) Uani 1 1 d . . . . .
H42 H 0.669376 0.314872 0.370572 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5639(3) 0.28829(18) 0.42423(19) 0.0318(9) Uani 1 1 d . . . . .
C44 C 0.5312(3) 0.29134(16) 0.48583(18) 0.0258(8) Uani 1 1 d . . . . .
H44 H 0.472900 0.271632 0.491800 0.031 Uiso 1 1 calc R U . . .
C45 C 0.7883(3) 0.3803(2) 0.4545(2) 0.0363(10) Uani 1 1 d . . . . .
F46 F 0.8683(2) 0.36457(17) 0.4933(2) 0.0889(13) Uani 1 1 d . . . . .
F47 F 0.7796(2) 0.43525(13) 0.46889(16) 0.0619(9) Uani 1 1 d . . . . .
F48 F 0.8042(3) 0.38103(15) 0.39161(14) 0.0722(11) Uani 1 1 d . . . . .
C49 C 0.5069(4) 0.2553(3) 0.3684(2) 0.0579(12) Uani 1 1 d . . . . .
C53 C 0.4251(3) 0.31661(15) 0.60729(17) 0.0215(7) Uani 1 1 d . . . . .
C54 C 0.3779(3) 0.28549(17) 0.65220(18) 0.0272(8) Uani 1 1 d . . . . .
H54 H 0.417112 0.264614 0.686470 0.033 Uiso 1 1 calc R U . . .
C55 C 0.2759(3) 0.28422(19) 0.64817(19) 0.0330(9) Uani 1 1 d . . . . .
C56 C 0.2157(3) 0.31439(19) 0.6006(2) 0.0336(9) Uani 1 1 d . . . . .
H56 H 0.145914 0.313392 0.598321 0.040 Uiso 1 1 calc R U . . .
C57 C 0.2596(3) 0.34637(17) 0.5561(2) 0.0311(9) Uani 1 1 d . . . . .
C58 C 0.1972(3) 0.3812(2) 0.5052(2) 0.0431(11) Uani 1 1 d . . . . .
F59 F 0.2060(3) 0.43541(14) 0.51805(19) 0.0865(12) Uani 1 1 d . . . . .
F60 F 0.1026(2) 0.36917(19) 0.4985(2) 0.1003(15) Uani 1 1 d . . . . .
F61 F 0.2220(2) 0.37556(17) 0.44481(15) 0.0739(10) Uani 1 1 d . . . . .
C62 C 0.2307(3) 0.2476(2) 0.6957(2) 0.0465(10) Uani 1 1 d . . . . .
C64 C 0.3612(3) 0.34691(16) 0.55927(19) 0.0256(8) Uani 1 1 d . . . . .
H64 H 0.389081 0.368785 0.527552 0.031 Uiso 1 1 calc R U . . .
C66 C 0.6063(3) 0.27299(15) 0.65666(17) 0.0233(8) Uani 1 1 d . . . . .
C67 C 0.6959(3) 0.28234(16) 0.69809(18) 0.0259(8) Uani 1 1 d . . . . .
H67 H 0.722643 0.319230 0.701081 0.031 Uiso 1 1 calc R U . . .
C68 C 0.7478(3) 0.23963(18) 0.7353(2) 0.0332(9) Uani 1 1 d . . . . .
C69 C 0.7120(3) 0.18532(18) 0.7317(2) 0.0341(10) Uani 1 1 d . . . . .
H69 H 0.746574 0.156183 0.757471 0.041 Uiso 1 1 calc R U . . .
C70 C 0.6251(3) 0.17443(17) 0.6900(2) 0.0342(10) Uani 1 1 d . . . . .
C71 C 0.5739(3) 0.21729(16) 0.65270(18) 0.0296(9) Uani 1 1 d . . . . .
H71 H 0.514855 0.208315 0.623527 0.036 Uiso 1 1 calc R U . . .
C72 C 0.8407(3) 0.2533(2) 0.7813(3) 0.0466(9) Uani 1 1 d . . . . .
C76 C 0.5825(5) 0.11687(19) 0.6880(3) 0.0523(10) Uani 1 1 d . . . . .
C80 C 0.9246(6) 0.2553(3) 0.5915(4) 0.095(2) Uani 1 1 d . . . . .
H80A H 0.987723 0.238120 0.595297 0.114 Uiso 1 1 calc R U . . .
H80B H 0.917750 0.291140 0.611061 0.114 Uiso 1 1 calc R U . . .
C81 C 0.8391(7) 0.2272(4) 0.5562(6) 0.133(4) Uani 1 1 d . . . . .
H81 H 0.774348 0.242545 0.551029 0.159 Uiso 1 1 calc R U . . .
O82 O 0.8583(4) 0.1808(3) 0.5332(3) 0.114(2) Uani 1 1 d . . . . .
C83 C 0.7739(9) 0.1551(5) 0.4836(5) 0.137(4) Uani 1 1 d . . . . .
H83A H 0.760877 0.180498 0.444471 0.164 Uiso 1 1 calc R U . . .
H83B H 0.797770 0.119120 0.467522 0.164 Uiso 1 1 calc R U . . .
C84 C 0.6829(9) 0.1447(5) 0.5062(5) 0.150(4) Uani 1 1 d . . . . .
H84A H 0.635123 0.130200 0.469169 0.226 Uiso 1 1 calc R U . . .
H84B H 0.657837 0.179697 0.522826 0.226 Uiso 1 1 calc R U . . .
H84C H 0.692678 0.116940 0.542429 0.226 Uiso 1 1 calc R U . . .
F50A F 0.5728(8) 0.2212(4) 0.3401(5) 0.101(3) Uani 0.566(11) 1 d D . P B 1
F51A F 0.4745(8) 0.2882(4) 0.3162(4) 0.099(4) Uani 0.566(11) 1 d D . P B 1
F52A F 0.4418(9) 0.2246(6) 0.3830(5) 0.121(6) Uani 0.566(11) 1 d D . P B 1
F63A F 0.2000(9) 0.2031(4) 0.6734(4) 0.089(4) Uani 0.597(10) 1 d D . P C 1
F64A F 0.1409(4) 0.2770(3) 0.7110(3) 0.073(2) Uani 0.597(10) 1 d D . P C 1
F65A F 0.2782(9) 0.2477(6) 0.7565(4) 0.059(3) Uani 0.597(10) 1 d D . P C 1
F73A F 0.9013(4) 0.2846(3) 0.7497(3) 0.080(3) Uani 0.651(12) 1 d D . P D 1
F74A F 0.8915(6) 0.2098(3) 0.8022(6) 0.120(4) Uani 0.651(12) 1 d D . P D 1
F75A F 0.8244(5) 0.2834(6) 0.8302(5) 0.130(5) Uani 0.651(12) 1 d D . P D 1
F77A F 0.6629(11) 0.0784(6) 0.6919(8) 0.090(4) Uani 0.472(13) 1 d D . P E 1
F78A F 0.5307(14) 0.1058(6) 0.6391(7) 0.124(7) Uani 0.472(13) 1 d D . P E 1
F79A F 0.5541(11) 0.1050(4) 0.7454(5) 0.090(5) Uani 0.472(13) 1 d D . P E 1
F50B F 0.5326(12) 0.2559(9) 0.3136(6) 0.146(8) Uani 0.434(11) 1 d D . P B 2
F51B F 0.4061(7) 0.2715(6) 0.3600(6) 0.096(4) Uani 0.434(11) 1 d D . P B 2
F52B F 0.4916(11) 0.2022(5) 0.3873(9) 0.104(5) Uani 0.434(11) 1 d D . P B 2
F63B F 0.2852(10) 0.1894(4) 0.6987(6) 0.082(4) Uani 0.403(10) 1 d D . P C 2
F64B F 0.1467(8) 0.2277(7) 0.6754(7) 0.097(6) Uani 0.403(10) 1 d D . P C 2
F65B F 0.2520(15) 0.2562(10) 0.7551(8) 0.071(6) Uani 0.403(10) 1 d D . P C 2
F73B F 0.9198(8) 0.2334(7) 0.7676(8) 0.097(6) Uani 0.349(12) 1 d D . P D 2
F74B F 0.8370(10) 0.2327(7) 0.8446(5) 0.083(5) Uani 0.349(12) 1 d D . P D 2
F75B F 0.8560(8) 0.3079(4) 0.7989(7) 0.069(4) Uani 0.349(12) 1 d D . P D 2
F77B F 0.6285(11) 0.0790(5) 0.7190(7) 0.112(6) Uani 0.528(13) 1 d D . P E 2
F78B F 0.5589(8) 0.0956(6) 0.6222(5) 0.070(3) Uani 0.528(13) 1 d D . P E 2
F79B F 0.4836(7) 0.1157(3) 0.6978(7) 0.088(4) Uani 0.528(13) 1 d D . P E 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
Fe1 C1 1.735(5) . ?
Fe1 N5 2.010(3) . ?
Fe1 P1 2.2249(12) . ?
Fe1 P2 2.2299(11) . ?
Fe1 N1A 2.244(10) . ?
Fe1 N1B 2.281(11) . ?
P1 C2 1.828(4) . ?
P1 C9 1.857(5) . ?
P1 C13 1.877(5) . ?
P2 C8 1.835(4) . ?
P2 C21 1.871(4) . ?
P2 C17 1.873(5) . ?
N1A N2A 1.091(5) . ?
N1B N2B 1.100(5) . ?
C1 O1 1.154(6) . ?
N5 C7 1.354(5) . ?
N5 C3 1.356(5) . ?
C2 C3 1.498(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.391(5) . ?
C4 C5 1.366(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.496(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.524(9) . ?
C9 C10 1.541(9) . ?
C9 C12 1.552(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(10) . ?
C13 C16 1.546(10) . ?
C13 C15 1.553(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.532(8) . ?
C17 C20 1.535(7) . ?
C17 C18 1.539(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.524(7) . ?
C21 C23 1.538(7) . ?
C21 C24 1.539(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B1 C39 1.637(5) . ?
B1 C25 1.643(5) . ?
B1 C66 1.644(5) . ?
B1 C53 1.647(5) . ?
C25 C26 1.402(5) . ?
C25 C30 1.408(5) . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(5) . ?
C27 C31 1.495(5) . ?
C28 C29 1.388(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(5) . ?
C29 C35 1.501(5) . ?
C30 H30 0.9500 . ?
C31 F33 1.315(5) . ?
C31 F32 1.324(5) . ?
C31 F34 1.332(5) . ?
C35 F38 1.326(5) . ?
C35 F36 1.332(5) . ?
C35 F37 1.334(5) . ?
C39 C44 1.395(5) . ?
C39 C40 1.398(5) . ?
C40 C41 1.394(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(5) . ?
C41 C45 1.497(5) . ?
C42 C43 1.377(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(5) . ?
C43 C49 1.494(6) . ?
C44 H44 0.9500 . ?
C45 F46 1.302(5) . ?
C45 F48 1.322(5) . ?
C45 F47 1.351(5) . ?
C49 F50B 1.212(11) . ?
C49 F52A 1.223(9) . ?
C49 F51A 1.336(9) . ?
C49 F52B 1.346(13) . ?
C49 F50A 1.399(9) . ?
C49 F51B 1.418(11) . ?
C53 C64 1.403(5) . ?
C53 C54 1.403(5) . ?
C54 C55 1.387(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(6) . ?
C55 C62 1.499(6) . ?
C56 C57 1.385(6) . ?
C56 H56 0.9500 . ?
C57 C64 1.384(5) . ?
C57 C58 1.486(6) . ?
C58 F60 1.314(5) . ?
C58 F59 1.319(6) . ?
C58 F61 1.323(6) . ?
C62 F63A 1.204(8) . ?
C62 F65B 1.210(15) . ?
C62 F64B 1.255(10) . ?
C62 F65A 1.300(9) . ?
C62 F64A 1.488(8) . ?
C62 F63B 1.572(11) . ?
C64 H64 0.9500 . ?
C66 C67 1.395(5) . ?
C66 C71 1.397(5) . ?
C67 C68 1.394(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.381(6) . ?
C68 C72 1.494(6) . ?
C69 C70 1.374(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.394(5) . ?
C70 C76 1.488(6) . ?
C71 H71 0.9500 . ?
C72 F73B 1.252(11) . ?
C72 F75A 1.267(8) . ?
C72 F74A 1.283(7) . ?
C72 F73A 1.348(7) . ?
C72 F75B 1.357(11) . ?
C72 F74B 1.378(10) . ?
C76 F78A 1.156(12) . ?
C76 F77B 1.218(10) . ?
C76 F79A 1.310(9) . ?
C76 F79B 1.400(9) . ?
C76 F78B 1.415(10) . ?
C76 F77A 1.425(11) . ?
C80 C81 1.442(11) . ?
C80 H80A 0.9500 . ?
C80 H80B 0.9500 . ?
C81 O82 1.242(9) . ?
C81 H81 0.9500 . ?
O82 C83 1.537(11) . ?
C83 C84 1.414(13) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 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
C1 Fe1 N5 178.9(3) . . ?
C1 Fe1 P1 95.13(16) . . ?
N5 Fe1 P1 84.85(9) . . ?
C1 Fe1 P2 95.74(16) . . ?
N5 Fe1 P2 84.26(9) . . ?
P1 Fe1 P2 169.07(5) . . ?
C1 Fe1 N1A 97.4(4) . . ?
N5 Fe1 N1A 83.7(3) . . ?
P1 Fe1 N1A 94.1(3) . . ?
P2 Fe1 N1A 85.7(3) . . ?
C1 Fe1 N1B 102.2(4) . . ?
N5 Fe1 N1B 76.7(4) . . ?
P1 Fe1 N1B 83.2(4) . . ?
P2 Fe1 N1B 93.3(4) . . ?
C2 P1 C9 104.9(2) . . ?
C2 P1 C13 103.3(2) . . ?
C9 P1 C13 111.7(3) . . ?
C2 P1 Fe1 98.74(14) . . ?
C9 P1 Fe1 114.4(2) . . ?
C13 P1 Fe1 120.7(2) . . ?
C8 P2 C21 104.8(2) . . ?
C8 P2 C17 104.2(2) . . ?
C21 P2 C17 111.7(2) . . ?
C8 P2 Fe1 98.37(14) . . ?
C21 P2 Fe1 115.52(17) . . ?
C17 P2 Fe1 119.26(18) . . ?
N2A N1A Fe1 176.4(16) . . ?
N2B N1B Fe1 174.8(17) . . ?
O1 C1 Fe1 179.7(9) . . ?
C7 N5 C3 118.9(3) . . ?
C7 N5 Fe1 120.9(2) . . ?
C3 N5 Fe1 120.1(2) . . ?
C3 C2 P1 110.6(3) . . ?
C3 C2 H2A 109.5 . . ?
P1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N5 C3 C4 121.3(3) . . ?
N5 C3 C2 117.6(3) . . ?
C4 C3 C2 121.0(4) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N5 C7 C6 121.5(4) . . ?
N5 C7 C8 116.8(3) . . ?
C6 C7 C8 121.7(3) . . ?
C7 C8 P2 109.8(3) . . ?
C7 C8 H8A 109.7 . . ?
P2 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
P2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C11 C9 C10 109.0(6) . . ?
C11 C9 C12 109.7(5) . . ?
C10 C9 C12 107.9(6) . . ?
C11 C9 P1 114.6(5) . . ?
C10 C9 P1 106.3(3) . . ?
C12 C9 P1 109.0(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C16 110.1(7) . . ?
C14 C13 C15 110.3(5) . . ?
C16 C13 C15 107.6(6) . . ?
C14 C13 P1 112.7(5) . . ?
C16 C13 P1 106.8(4) . . ?
C15 C13 P1 109.3(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 108.8(5) . . ?
C19 C17 C18 108.6(6) . . ?
C20 C17 C18 109.5(5) . . ?
C19 C17 P2 107.3(4) . . ?
C20 C17 P2 110.4(3) . . ?
C18 C17 P2 112.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 109.4(4) . . ?
C22 C21 C24 109.9(5) . . ?
C23 C21 C24 107.4(5) . . ?
C22 C21 P2 114.0(4) . . ?
C23 C21 P2 109.1(4) . . ?
C24 C21 P2 106.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C39 B1 C25 111.7(3) . . ?
C39 B1 C66 106.1(3) . . ?
C25 B1 C66 112.1(3) . . ?
C39 B1 C53 111.2(3) . . ?
C25 B1 C53 103.5(3) . . ?
C66 B1 C53 112.5(3) . . ?
C26 C25 C30 115.5(3) . . ?
C26 C25 B1 122.0(3) . . ?
C30 C25 B1 122.0(3) . . ?
C27 C26 C25 122.4(3) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 C31 119.5(3) . . ?
C26 C27 C31 119.2(3) . . ?
C27 C28 C29 117.6(3) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C28 C29 C30 121.4(3) . . ?
C28 C29 C35 119.2(3) . . ?
C30 C29 C35 119.4(3) . . ?
C29 C30 C25 121.9(3) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
F33 C31 F32 107.2(4) . . ?
F33 C31 F34 105.7(4) . . ?
F32 C31 F34 104.3(3) . . ?
F33 C31 C27 113.7(3) . . ?
F32 C31 C27 112.5(3) . . ?
F34 C31 C27 112.6(3) . . ?
F38 C35 F36 106.8(4) . . ?
F38 C35 F37 106.9(4) . . ?
F36 C35 F37 105.1(4) . . ?
F38 C35 C29 113.0(3) . . ?
F36 C35 C29 113.0(3) . . ?
F37 C35 C29 111.6(3) . . ?
C44 C39 C40 115.3(3) . . ?
C44 C39 B1 123.0(3) . . ?
C40 C39 B1 121.6(3) . . ?
C41 C40 C39 122.3(3) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 C45 120.3(3) . . ?
C40 C41 C45 119.0(3) . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C44 120.9(4) . . ?
C42 C43 C49 118.9(4) . . ?
C44 C43 C49 120.2(4) . . ?
C43 C44 C39 122.6(3) . . ?
C43 C44 H44 118.7 . . ?
C39 C44 H44 118.7 . . ?
F46 C45 F48 109.7(4) . . ?
F46 C45 F47 104.0(4) . . ?
F48 C45 F47 103.1(4) . . ?
F46 C45 C41 114.0(4) . . ?
F48 C45 C41 113.4(4) . . ?
F47 C45 C41 111.6(4) . . ?
F52A C49 F51A 111.9(9) . . ?
F50B C49 F52B 110.5(12) . . ?
F52A C49 F50A 106.9(9) . . ?
F51A C49 F50A 100.0(7) . . ?
F50B C49 F51B 107.3(11) . . ?
F52B C49 F51B 95.7(8) . . ?
F50B C49 C43 119.5(7) . . ?
F52A C49 C43 116.7(6) . . ?
F51A C49 C43 111.2(6) . . ?
F52B C49 C43 111.5(9) . . ?
F50A C49 C43 108.6(6) . . ?
F51B C49 C43 109.6(6) . . ?
C64 C53 C54 114.8(3) . . ?
C64 C53 B1 120.6(3) . . ?
C54 C53 B1 124.3(3) . . ?
C55 C54 C53 122.1(4) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C56 C55 C54 121.5(4) . . ?
C56 C55 C62 119.4(4) . . ?
C54 C55 C62 119.0(4) . . ?
C55 C56 C57 118.0(4) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C64 C57 C56 120.5(4) . . ?
C64 C57 C58 119.7(4) . . ?
C56 C57 C58 119.8(4) . . ?
F60 C58 F59 107.0(4) . . ?
F60 C58 F61 105.7(4) . . ?
F59 C58 F61 104.6(4) . . ?
F60 C58 C57 113.9(4) . . ?
F59 C58 C57 112.6(4) . . ?
F61 C58 C57 112.4(4) . . ?
F65B C62 F64B 117.4(13) . . ?
F63A C62 F65A 116.8(9) . . ?
F63A C62 F64A 103.9(6) . . ?
F65A C62 F64A 96.5(7) . . ?
F63A C62 C55 115.2(5) . . ?
F65B C62 C55 118.5(12) . . ?
F64B C62 C55 117.3(7) . . ?
F65A C62 C55 114.2(7) . . ?
F64A C62 C55 107.2(5) . . ?
F65B C62 F63B 94.0(11) . . ?
F64B C62 F63B 94.9(9) . . ?
C55 C62 F63B 107.3(5) . . ?
C57 C64 C53 123.0(4) . . ?
C57 C64 H64 118.5 . . ?
C53 C64 H64 118.5 . . ?
C67 C66 C71 115.4(3) . . ?
C67 C66 B1 122.1(3) . . ?
C71 C66 B1 122.5(3) . . ?
C68 C67 C66 122.5(4) . . ?
C68 C67 H67 118.7 . . ?
C66 C67 H67 118.7 . . ?
C69 C68 C67 120.5(4) . . ?
C69 C68 C72 119.9(4) . . ?
C67 C68 C72 119.6(4) . . ?
C70 C69 C68 118.4(4) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C69 C70 C71 120.8(4) . . ?
C69 C70 C76 119.3(4) . . ?
C71 C70 C76 119.8(4) . . ?
C70 C71 C66 122.3(4) . . ?
C70 C71 H71 118.8 . . ?
C66 C71 H71 118.8 . . ?
F75A C72 F74A 110.6(8) . . ?
F75A C72 F73A 104.5(8) . . ?
F74A C72 F73A 105.1(6) . . ?
F73B C72 F75B 108.4(9) . . ?
F73B C72 F74B 103.1(10) . . ?
F75B C72 F74B 97.2(8) . . ?
F73B C72 C68 117.6(8) . . ?
F75A C72 C68 112.1(5) . . ?
F74A C72 C68 113.4(6) . . ?
F73A C72 C68 110.6(4) . . ?
F75B C72 C68 117.1(6) . . ?
F74B C72 C68 110.7(6) . . ?
F78A C76 F79A 118.7(11) . . ?
F77B C76 F79B 110.4(9) . . ?
F77B C76 F78B 104.3(9) . . ?
F79B C76 F78B 92.2(7) . . ?
F78A C76 F77A 105.6(11) . . ?
F79A C76 F77A 98.2(7) . . ?
F78A C76 C70 114.9(8) . . ?
F77B C76 C70 119.9(8) . . ?
F79A C76 C70 110.1(5) . . ?
F79B C76 C70 113.4(5) . . ?
F78B C76 C70 112.8(7) . . ?
F77A C76 C70 107.1(8) . . ?
C81 C80 H80A 120.0 . . ?
C81 C80 H80B 120.0 . . ?
H80A C80 H80B 120.0 . . ?
O82 C81 C80 113.4(8) . . ?
O82 C81 H81 123.3 . . ?
C80 C81 H81 123.3 . . ?
C81 O82 C83 114.6(8) . . ?
C84 C83 O82 118.1(8) . . ?
C84 C83 H83A 107.8 . . ?
O82 C83 H83A 107.8 . . ?
C84 C83 H83B 107.8 . . ?
O82 C83 H83B 107.8 . . ?
H83A C83 H83B 107.1 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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
C9 P1 C2 C3 90.4(4) . . . . ?
C13 P1 C2 C3 -152.5(3) . . . . ?
Fe1 P1 C2 C3 -27.9(3) . . . . ?
C7 N5 C3 C4 0.0(5) . . . . ?
Fe1 N5 C3 C4 -177.5(3) . . . . ?
C7 N5 C3 C2 178.9(3) . . . . ?
Fe1 N5 C3 C2 1.5(4) . . . . ?
P1 C2 C3 N5 19.9(5) . . . . ?
P1 C2 C3 C4 -161.1(3) . . . . ?
N5 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C5 -178.3(4) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C3 N5 C7 C6 -0.1(5) . . . . ?
Fe1 N5 C7 C6 177.3(3) . . . . ?
C3 N5 C7 C8 179.4(3) . . . . ?
Fe1 N5 C7 C8 -3.2(5) . . . . ?
C5 C6 C7 N5 -0.3(6) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
N5 C7 C8 P2 25.3(4) . . . . ?
C6 C7 C8 P2 -155.2(3) . . . . ?
C21 P2 C8 C7 87.7(3) . . . . ?
C17 P2 C8 C7 -154.7(3) . . . . ?
Fe1 P2 C8 C7 -31.6(3) . . . . ?
C2 P1 C9 C11 70.4(4) . . . . ?
C13 P1 C9 C11 -40.9(5) . . . . ?
Fe1 P1 C9 C11 177.4(4) . . . . ?
C2 P1 C9 C10 -50.2(5) . . . . ?
C13 P1 C9 C10 -161.4(5) . . . . ?
Fe1 P1 C9 C10 56.9(5) . . . . ?
C2 P1 C9 C12 -166.3(4) . . . . ?
C13 P1 C9 C12 82.5(5) . . . . ?
Fe1 P1 C9 C12 -59.2(5) . . . . ?
C2 P1 C13 C14 -42.4(6) . . . . ?
C9 P1 C13 C14 69.9(6) . . . . ?
Fe1 P1 C13 C14 -151.2(5) . . . . ?
C2 P1 C13 C16 78.5(5) . . . . ?
C9 P1 C13 C16 -169.2(5) . . . . ?
Fe1 P1 C13 C16 -30.3(6) . . . . ?
C2 P1 C13 C15 -165.3(4) . . . . ?
C9 P1 C13 C15 -53.1(5) . . . . ?
Fe1 P1 C13 C15 85.8(5) . . . . ?
C8 P2 C17 C19 76.1(4) . . . . ?
C21 P2 C17 C19 -171.2(4) . . . . ?
Fe1 P2 C17 C19 -32.2(5) . . . . ?
C8 P2 C17 C20 -165.5(4) . . . . ?
C21 P2 C17 C20 -52.8(4) . . . . ?
Fe1 P2 C17 C20 86.2(4) . . . . ?
C8 P2 C17 C18 -43.0(5) . . . . ?
C21 P2 C17 C18 69.6(5) . . . . ?
Fe1 P2 C17 C18 -151.3(4) . . . . ?
C8 P2 C21 C22 70.8(4) . . . . ?
C17 P2 C21 C22 -41.5(4) . . . . ?
Fe1 P2 C21 C22 177.9(3) . . . . ?
C8 P2 C21 C23 -166.5(3) . . . . ?
C17 P2 C21 C23 81.2(4) . . . . ?
Fe1 P2 C21 C23 -59.5(4) . . . . ?
C8 P2 C21 C24 -50.8(5) . . . . ?
C17 P2 C21 C24 -163.0(4) . . . . ?
Fe1 P2 C21 C24 56.3(5) . . . . ?
C39 B1 C25 C26 -155.8(3) . . . . ?
C66 B1 C25 C26 -36.9(4) . . . . ?
C53 B1 C25 C26 84.6(4) . . . . ?
C39 B1 C25 C30 32.3(4) . . . . ?
C66 B1 C25 C30 151.2(3) . . . . ?
C53 B1 C25 C30 -87.4(4) . . . . ?
C30 C25 C26 C27 -1.1(5) . . . . ?
B1 C25 C26 C27 -173.6(3) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C25 C26 C27 C31 -177.9(3) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C31 C27 C28 C29 178.6(3) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C27 C28 C29 C35 176.5(3) . . . . ?
C28 C29 C30 C25 0.1(5) . . . . ?
C35 C29 C30 C25 -176.6(3) . . . . ?
C26 C25 C30 C29 0.6(5) . . . . ?
B1 C25 C30 C29 173.0(3) . . . . ?
C28 C27 C31 F33 17.8(6) . . . . ?
C26 C27 C31 F33 -163.2(4) . . . . ?
C28 C27 C31 F32 -104.4(4) . . . . ?
C26 C27 C31 F32 74.6(5) . . . . ?
C28 C27 C31 F34 138.1(4) . . . . ?
C26 C27 C31 F34 -42.9(5) . . . . ?
C28 C29 C35 F38 27.3(5) . . . . ?
C30 C29 C35 F38 -155.9(4) . . . . ?
C28 C29 C35 F36 148.7(4) . . . . ?
C30 C29 C35 F36 -34.5(5) . . . . ?
C28 C29 C35 F37 -93.1(4) . . . . ?
C30 C29 C35 F37 83.7(5) . . . . ?
C25 B1 C39 C44 -146.0(3) . . . . ?
C66 B1 C39 C44 91.6(4) . . . . ?
C53 B1 C39 C44 -31.0(5) . . . . ?
C25 B1 C39 C40 37.5(4) . . . . ?
C66 B1 C39 C40 -84.8(4) . . . . ?
C53 B1 C39 C40 152.6(3) . . . . ?
C44 C39 C40 C41 2.1(5) . . . . ?
B1 C39 C40 C41 178.8(3) . . . . ?
C39 C40 C41 C42 -2.5(6) . . . . ?
C39 C40 C41 C45 177.7(4) . . . . ?
C40 C41 C42 C43 1.1(6) . . . . ?
C45 C41 C42 C43 -179.1(4) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C41 C42 C43 C49 178.7(4) . . . . ?
C42 C43 C44 C39 -0.9(7) . . . . ?
C49 C43 C44 C39 -179.0(4) . . . . ?
C40 C39 C44 C43 -0.5(6) . . . . ?
B1 C39 C44 C43 -177.1(4) . . . . ?
C42 C41 C45 F46 -118.5(5) . . . . ?
C40 C41 C45 F46 61.3(5) . . . . ?
C42 C41 C45 F48 8.0(6) . . . . ?
C40 C41 C45 F48 -172.2(4) . . . . ?
C42 C41 C45 F47 124.0(4) . . . . ?
C40 C41 C45 F47 -56.2(5) . . . . ?
C42 C43 C49 F50B -3.0(16) . . . . ?
C44 C43 C49 F50B 175.2(14) . . . . ?
C42 C43 C49 F52A 170.1(10) . . . . ?
C44 C43 C49 F52A -11.7(12) . . . . ?
C42 C43 C49 F51A -59.8(8) . . . . ?
C44 C43 C49 F51A 118.4(7) . . . . ?
C42 C43 C49 F52B 127.9(8) . . . . ?
C44 C43 C49 F52B -53.9(10) . . . . ?
C42 C43 C49 F50A 49.3(8) . . . . ?
C44 C43 C49 F50A -132.5(7) . . . . ?
C42 C43 C49 F51B -127.4(8) . . . . ?
C44 C43 C49 F51B 50.8(9) . . . . ?
C39 B1 C53 C64 -45.2(4) . . . . ?
C25 B1 C53 C64 74.8(4) . . . . ?
C66 B1 C53 C64 -164.0(3) . . . . ?
C39 B1 C53 C54 141.4(3) . . . . ?
C25 B1 C53 C54 -98.6(4) . . . . ?
C66 B1 C53 C54 22.6(5) . . . . ?
C64 C53 C54 C55 1.2(5) . . . . ?
B1 C53 C54 C55 174.9(3) . . . . ?
C53 C54 C55 C56 -1.3(6) . . . . ?
C53 C54 C55 C62 176.8(4) . . . . ?
C54 C55 C56 C57 0.2(6) . . . . ?
C62 C55 C56 C57 -177.9(4) . . . . ?
C55 C56 C57 C64 0.9(6) . . . . ?
C55 C56 C57 C58 -178.0(4) . . . . ?
C64 C57 C58 F60 167.6(4) . . . . ?
C56 C57 C58 F60 -13.5(7) . . . . ?
C64 C57 C58 F59 -70.4(6) . . . . ?
C56 C57 C58 F59 108.5(5) . . . . ?
C64 C57 C58 F61 47.5(6) . . . . ?
C56 C57 C58 F61 -133.6(4) . . . . ?
C56 C55 C62 F63A 79.1(9) . . . . ?
C54 C55 C62 F63A -99.2(8) . . . . ?
C56 C55 C62 F65B -121.7(12) . . . . ?
C54 C55 C62 F65B 60.1(13) . . . . ?
C56 C55 C62 F64B 28.6(12) . . . . ?
C54 C55 C62 F64B -149.6(11) . . . . ?
C56 C55 C62 F65A -141.6(8) . . . . ?
C54 C55 C62 F65A 40.2(9) . . . . ?
C56 C55 C62 F64A -36.0(6) . . . . ?
C54 C55 C62 F64A 145.8(5) . . . . ?
C56 C55 C62 F63B 133.7(7) . . . . ?
C54 C55 C62 F63B -44.5(7) . . . . ?
C56 C57 C64 C53 -1.0(6) . . . . ?
C58 C57 C64 C53 177.9(4) . . . . ?
C54 C53 C64 C57 0.0(5) . . . . ?
B1 C53 C64 C57 -174.0(3) . . . . ?
C39 B1 C66 C67 93.6(4) . . . . ?
C25 B1 C66 C67 -28.5(4) . . . . ?
C53 B1 C66 C67 -144.6(3) . . . . ?
C39 B1 C66 C71 -83.7(4) . . . . ?
C25 B1 C66 C71 154.1(3) . . . . ?
C53 B1 C66 C71 38.0(4) . . . . ?
C71 C66 C67 C68 -2.6(5) . . . . ?
B1 C66 C67 C68 179.9(3) . . . . ?
C66 C67 C68 C69 0.7(6) . . . . ?
C66 C67 C68 C72 -176.8(4) . . . . ?
C67 C68 C69 C70 1.0(6) . . . . ?
C72 C68 C69 C70 178.4(4) . . . . ?
C68 C69 C70 C71 -0.6(6) . . . . ?
C68 C69 C70 C76 -176.9(4) . . . . ?
C69 C70 C71 C66 -1.5(6) . . . . ?
C76 C70 C71 C66 174.8(4) . . . . ?
C67 C66 C71 C70 3.0(5) . . . . ?
B1 C66 C71 C70 -179.5(3) . . . . ?
C69 C68 C72 F73B 68.3(12) . . . . ?
C67 C68 C72 F73B -114.1(11) . . . . ?
C69 C68 C72 F75A -110.4(9) . . . . ?
C67 C68 C72 F75A 67.1(9) . . . . ?
C69 C68 C72 F74A 15.7(9) . . . . ?
C67 C68 C72 F74A -166.8(7) . . . . ?
C69 C68 C72 F73A 133.4(6) . . . . ?
C67 C68 C72 F73A -49.1(7) . . . . ?
C69 C68 C72 F75B -159.8(9) . . . . ?
C67 C68 C72 F75B 17.7(10) . . . . ?
C69 C68 C72 F74B -49.7(10) . . . . ?
C67 C68 C72 F74B 127.8(10) . . . . ?
C69 C70 C76 F78A -156.1(12) . . . . ?
C71 C70 C76 F78A 27.5(13) . . . . ?
C69 C70 C76 F77B -5.8(12) . . . . ?
C71 C70 C76 F77B 177.9(11) . . . . ?
C69 C70 C76 F79A 66.7(10) . . . . ?
C71 C70 C76 F79A -109.7(9) . . . . ?
C69 C70 C76 F79B 127.7(8) . . . . ?
C71 C70 C76 F79B -48.7(9) . . . . ?
C69 C70 C76 F78B -129.2(6) . . . . ?
C71 C70 C76 F78B 54.5(8) . . . . ?
C69 C70 C76 F77A -39.1(8) . . . . ?
C71 C70 C76 F77A 144.5(7) . . . . ?
C80 C81 O82 C83 -168.2(8) . . . . ?
C81 O82 C83 C84 -59.4(14) . . . . ?

_refine_diff_density_max         1.343
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_20210714CS_0m
_database_code_depnum_ccdc_archive 'CCDC 2192117'
loop_
_audit_author_name
_audit_author_address
'Ryan VanderLinden'
;University of Utah
United States of America
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H68 K N O4 P2 Ru'
_chemical_formula_sum            'C36 H68 K N O4 P2 Ru'
_chemical_formula_weight         781.02

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.1580(10)
_cell_length_b                   17.5241(8)
_cell_length_c                   19.0088(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4050.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      33.77

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    0.604
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'BRUKER APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85664
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.580
_diffrn_reflns_theta_max         36.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19628
_reflns_number_gt                15828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+1.8548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19628
_refine_ls_number_parameters     494
_refine_ls_number_restraints     308
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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 0.66354(2) 0.65861(2) 0.25995(2) 0.01374(4) Uani 1 1 d D . . . .
H1A H 0.539(3) 0.693(2) 0.256(2) 0.043(12) Uiso 1 1 d D . . . .
H1B H 0.782(3) 0.617(2) 0.270(2) 0.049(13) Uiso 1 1 d D . . . .
K1 K 0.38136(6) 0.59997(4) 0.24406(7) 0.0459(3) Uani 1 1 d . . . . .
P2 P 0.68090(6) 0.63941(4) 0.13964(4) 0.01594(14) Uani 1 1 d . . . . .
P3 P 0.65520(7) 0.63437(4) 0.37930(4) 0.01651(13) Uani 1 1 d . . . . .
C5A C 0.6200(16) 0.5484(12) 0.1342(8) 0.013(2) Uani 0.44(2) 1 d D U P A 1
H5A H 0.602120 0.527587 0.089456 0.016 Uiso 0.44(2) 1 calc R U P A 1
C6A C 0.599(3) 0.5080(12) 0.1930(10) 0.0135(19) Uani 0.44(2) 1 d D U P A 1
N4A N 0.603(3) 0.5422(12) 0.2597(10) 0.0124(19) Uani 0.44(2) 1 d D U P A 1
C7A C 0.5730(16) 0.4271(12) 0.1860(10) 0.015(2) Uani 0.44(2) 1 d D U P A 1
H7A H 0.573492 0.401827 0.141829 0.018 Uiso 0.44(2) 1 calc R U P A 1
C8A C 0.5468(15) 0.3877(10) 0.2510(14) 0.016(2) Uani 0.44(2) 1 d D U P A 1
H8A H 0.537604 0.333915 0.251544 0.020 Uiso 0.44(2) 1 calc R U P A 1
C9A C 0.5360(18) 0.4281(11) 0.3098(9) 0.018(2) Uani 0.44(2) 1 d D U P A 1
H9A H 0.499432 0.405039 0.348545 0.021 Uiso 0.44(2) 1 calc R U P A 1
C10A C 0.575(3) 0.5017(13) 0.3177(9) 0.014(2) Uani 0.44(2) 1 d D U P A 1
C11A C 0.5750(16) 0.5484(11) 0.3860(8) 0.014(2) Uani 0.44(2) 1 d D U P A 1
H11A H 0.604740 0.516600 0.424586 0.017 Uiso 0.44(2) 1 calc R U P A 1
H11B H 0.498291 0.562006 0.398205 0.017 Uiso 0.44(2) 1 calc R U P A 1
C5B C 0.5875(13) 0.5414(8) 0.3785(7) 0.019(2) Uani 0.56(2) 1 d D U P A 2
H5B H 0.559632 0.519211 0.420490 0.022 Uiso 0.56(2) 1 calc R U P A 2
C6B C 0.579(3) 0.5054(10) 0.3159(8) 0.0156(17) Uani 0.56(2) 1 d D U P A 2
N4B N 0.600(2) 0.5420(9) 0.2517(8) 0.0153(18) Uani 0.56(2) 1 d D U P A 2
C7B C 0.5484(14) 0.4250(9) 0.3179(8) 0.0190(18) Uani 0.56(2) 1 d D U P A 2
H7B H 0.542115 0.397049 0.360585 0.023 Uiso 0.56(2) 1 calc R U P A 2
C8B C 0.5287(11) 0.3908(8) 0.2492(12) 0.0196(19) Uani 0.56(2) 1 d D U P A 2
H8B H 0.496691 0.341491 0.246121 0.023 Uiso 0.56(2) 1 calc R U P A 2
C9B C 0.5549(12) 0.4279(10) 0.1910(9) 0.0178(18) Uani 0.56(2) 1 d D U P A 2
H9B H 0.548920 0.401858 0.147346 0.021 Uiso 0.56(2) 1 calc R U P A 2
C10B C 0.591(2) 0.5029(11) 0.1907(8) 0.0169(18) Uani 0.56(2) 1 d D U P A 2
C11B C 0.6050(12) 0.5503(10) 0.1241(7) 0.0150(19) Uani 0.56(2) 1 d D U P A 2
H11C H 0.531658 0.562643 0.104645 0.018 Uiso 0.56(2) 1 calc R U P A 2
H11D H 0.644916 0.519514 0.088673 0.018 Uiso 0.56(2) 1 calc R U P A 2
C12 C 0.7184(2) 0.75520(16) 0.26614(18) 0.0212(5) Uani 1 1 d . . . . .
O13 O 0.7540(2) 0.81713(13) 0.27125(14) 0.0363(6) Uani 1 1 d . . . . .
C14 C 0.8275(3) 0.6214(2) 0.10898(16) 0.0252(6) Uani 1 1 d . . . . .
C15 C 0.8422(4) 0.6143(2) 0.02876(17) 0.0344(8) Uani 1 1 d . . . . .
H15A H 0.917533 0.598107 0.018262 0.052 Uiso 1 1 calc R U . . .
H15B H 0.828058 0.663890 0.006643 0.052 Uiso 1 1 calc R U . . .
H15C H 0.790243 0.576509 0.010328 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8631(3) 0.5449(2) 0.14127(19) 0.0310(8) Uani 1 1 d . . . . .
H16A H 0.942459 0.538164 0.134837 0.047 Uiso 1 1 calc R U . . .
H16B H 0.823788 0.503154 0.117952 0.047 Uiso 1 1 calc R U . . .
H16C H 0.845720 0.544676 0.191612 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9036(3) 0.6843(3) 0.1366(2) 0.0392(10) Uani 1 1 d . . . . .
H17A H 0.979860 0.672250 0.124105 0.059 Uiso 1 1 calc R U . . .
H17B H 0.896873 0.687638 0.187896 0.059 Uiso 1 1 calc R U . . .
H17C H 0.882811 0.733235 0.115508 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6093(3) 0.70396(19) 0.07364(17) 0.0260(7) Uani 1 1 d . . . . .
C19 C 0.5933(4) 0.6698(2) -0.00067(17) 0.0354(9) Uani 1 1 d . . . . .
H19A H 0.544591 0.703007 -0.028114 0.053 Uiso 1 1 calc R U . . .
H19B H 0.560356 0.618979 0.003276 0.053 Uiso 1 1 calc R U . . .
H19C H 0.664727 0.665923 -0.024267 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6727(5) 0.7801(2) 0.0684(2) 0.0445(11) Uani 1 1 d . . . . .
H20A H 0.628883 0.817123 0.041821 0.067 Uiso 1 1 calc R U . . .
H20B H 0.742957 0.771645 0.044386 0.067 Uiso 1 1 calc R U . . .
H20C H 0.686549 0.799969 0.115830 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4936(4) 0.7206(2) 0.1023(2) 0.0380(9) Uani 1 1 d . . . . .
H21A H 0.456365 0.757121 0.071359 0.057 Uiso 1 1 calc R U . . .
H21B H 0.499390 0.742239 0.149732 0.057 Uiso 1 1 calc R U . . .
H21C H 0.451139 0.673109 0.104193 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7952(3) 0.6142(2) 0.42075(17) 0.0236(6) Uani 1 1 d . . . . .
C23 C 0.8344(3) 0.5380(2) 0.39103(18) 0.0312(7) Uani 1 1 d . . . . .
H23A H 0.911065 0.529300 0.404862 0.047 Uiso 1 1 calc R U . . .
H23B H 0.829076 0.538920 0.339600 0.047 Uiso 1 1 calc R U . . .
H23C H 0.788318 0.496721 0.409563 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8757(3) 0.6766(2) 0.39904(19) 0.0357(9) Uani 1 1 d . . . . .
H24A H 0.947570 0.666692 0.420465 0.054 Uiso 1 1 calc R U . . .
H24B H 0.848088 0.726198 0.415004 0.054 Uiso 1 1 calc R U . . .
H24C H 0.883028 0.676973 0.347706 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7967(4) 0.6075(3) 0.50144(19) 0.0374(9) Uani 1 1 d . . . . .
H25A H 0.871627 0.596239 0.517313 0.056 Uiso 1 1 calc R U . . .
H25B H 0.747277 0.566319 0.516164 0.056 Uiso 1 1 calc R U . . .
H25C H 0.772096 0.655760 0.522240 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5727(4) 0.69702(19) 0.44083(19) 0.0324(9) Uani 1 1 d . . . . .
C27 C 0.6341(5) 0.7725(2) 0.4530(2) 0.0571(17) Uani 1 1 d . . . . .
H27A H 0.585558 0.808495 0.477326 0.086 Uiso 1 1 calc R U . . .
H27B H 0.656381 0.794006 0.407631 0.086 Uiso 1 1 calc R U . . .
H27C H 0.699475 0.763009 0.481871 0.086 Uiso 1 1 calc R U . . .
C28 C 0.5455(4) 0.6598(2) 0.51263(18) 0.0376(9) Uani 1 1 d . . . . .
H28A H 0.487087 0.688893 0.535912 0.056 Uiso 1 1 calc R U . . .
H28B H 0.611402 0.659687 0.542304 0.056 Uiso 1 1 calc R U . . .
H28C H 0.520763 0.607178 0.505106 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4636(4) 0.7141(3) 0.4053(2) 0.0576(16) Uani 1 1 d . . . . .
H29A H 0.422768 0.751587 0.433236 0.086 Uiso 1 1 calc R U . . .
H29B H 0.420516 0.667000 0.401537 0.086 Uiso 1 1 calc R U . . .
H29C H 0.477078 0.734707 0.358143 0.086 Uiso 1 1 calc R U . . .
O30 O 0.2980(3) 0.54336(18) 0.1242(2) 0.0539(5) Uani 1 1 d D U . . .
C31 C 0.3134(4) 0.4657(3) 0.1025(3) 0.0563(6) Uani 1 1 d D U . . .
H31A H 0.308712 0.431186 0.143644 0.068 Uiso 1 1 calc R U . . .
H31B H 0.386648 0.459391 0.080542 0.068 Uiso 1 1 calc R U . . .
C32 C 0.2240(4) 0.4467(3) 0.0501(3) 0.0588(6) Uani 1 1 d D U . . .
H32A H 0.256450 0.430546 0.004729 0.071 Uiso 1 1 calc R U . . .
H32B H 0.176955 0.404893 0.068131 0.071 Uiso 1 1 calc R U . . .
C33 C 0.1590(5) 0.5175(3) 0.0411(3) 0.0561(6) Uani 1 1 d D U . . .
H33A H 0.089650 0.515244 0.068372 0.067 Uiso 1 1 calc R U . . .
H33B H 0.141438 0.526554 -0.009042 0.067 Uiso 1 1 calc R U . . .
C34 C 0.2332(4) 0.5773(3) 0.0689(3) 0.0523(4) Uani 1 1 d D U . . .
H34A H 0.281735 0.596596 0.031006 0.063 Uiso 1 1 calc R U . . .
H34B H 0.189795 0.620636 0.087551 0.063 Uiso 1 1 calc R U . . .
O35 O 0.2171(3) 0.54217(19) 0.31943(19) 0.0523(4) Uani 1 1 d D U . . .
C36 C 0.1132(4) 0.5500(2) 0.2834(3) 0.0485(6) Uani 1 1 d D U . . .
H36A H 0.123402 0.575674 0.237483 0.058 Uiso 1 1 calc R U . . .
H36B H 0.060943 0.580222 0.312017 0.058 Uiso 1 1 calc R U . . .
C37 C 0.0714(4) 0.4702(2) 0.2732(3) 0.0475(6) Uani 1 1 d D U . . .
H37A H 0.100447 0.447434 0.229306 0.057 Uiso 1 1 calc R U . . .
H37B H -0.009964 0.468830 0.272101 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1158(4) 0.4295(3) 0.3373(3) 0.0479(6) Uani 1 1 d D U . . .
H38A H 0.069522 0.439188 0.379257 0.058 Uiso 1 1 calc R U . . .
H38B H 0.121069 0.373756 0.329374 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2278(4) 0.4650(3) 0.3450(3) 0.0505(6) Uani 1 1 d D U . . .
H39A H 0.251108 0.464923 0.394933 0.061 Uiso 1 1 calc R U . . .
H39B H 0.282859 0.436610 0.317013 0.061 Uiso 1 1 calc R U . . .
O40 O 0.2435(3) 0.72164(16) 0.24258(18) 0.0495(5) Uani 1 1 d D U . . .
C41 C 0.2249(4) 0.7719(3) 0.1847(3) 0.0479(6) Uani 1 1 d D U . . .
H41A H 0.181295 0.745802 0.147864 0.057 Uiso 1 1 calc R U . . .
H41B H 0.295831 0.788095 0.163972 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1637(4) 0.8393(2) 0.2120(2) 0.0481(6) Uani 1 1 d D U . . .
H42A H 0.104711 0.854663 0.179038 0.058 Uiso 1 1 calc R U . . .
H42B H 0.213901 0.883144 0.219253 0.058 Uiso 1 1 calc R U . . .
C43 C 0.1157(4) 0.8123(3) 0.2817(3) 0.0514(6) Uani 1 1 d D U . . .
H43A H 0.107937 0.854999 0.315438 0.062 Uiso 1 1 calc R U . . .
H43B H 0.043210 0.787592 0.274945 0.062 Uiso 1 1 calc R U . . .
C44 C 0.1997(4) 0.7568(3) 0.3054(3) 0.0520(6) Uani 1 1 d D U . . .
H44A H 0.258743 0.783004 0.331794 0.062 Uiso 1 1 calc R U . . .
H44B H 0.165978 0.717760 0.336287 0.062 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
Ru1 C12 1.823(3) . ?
Ru1 N4A 2.167(19) . ?
Ru1 N4B 2.189(15) . ?
Ru1 P3 2.3104(8) . ?
Ru1 P2 2.3212(8) . ?
Ru1 H1A 1.63(3) . ?
Ru1 H1B 1.63(3) . ?
K1 O35 2.658(4) . ?
K1 O30 2.683(4) . ?
K1 O40 2.712(3) . ?
K1 N4B 2.85(3) . ?
K1 N4A 2.90(4) . ?
K1 C36 3.458(5) . ?
K1 H1A 2.53(4) . ?
P2 C5A 1.76(2) . ?
P2 C11B 1.838(16) . ?
P2 C18 1.900(3) . ?
P2 C14 1.901(4) . ?
P3 C11A 1.80(2) . ?
P3 C5B 1.825(14) . ?
P3 C26 1.892(3) . ?
P3 C22 1.908(3) . ?
C5A C6A 1.349(10) . ?
C5A H5A 0.9500 . ?
C6A N4A 1.40(2) . ?
C6A C7A 1.46(2) . ?
N4A C10A 1.36(2) . ?
C7A C8A 1.45(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.33(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.38(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.535(10) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C5B C6B 1.351(10) . ?
C5B H5B 0.9500 . ?
C6B N4B 1.405(19) . ?
C6B C7B 1.46(2) . ?
N4B C10B 1.350(19) . ?
C7B C8B 1.46(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.32(2) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.38(2) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.524(10) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12 O13 1.172(3) . ?
C14 C17 1.533(5) . ?
C14 C16 1.536(5) . ?
C14 C15 1.540(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 C21 1.538(6) . ?
C18 C20 1.545(5) . ?
C18 C19 1.546(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.524(5) . ?
C22 C23 1.527(5) . ?
C22 C25 1.538(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.518(7) . ?
C26 C27 1.536(6) . ?
C26 C28 1.549(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O30 C31 1.435(5) . ?
O30 C34 1.443(6) . ?
C31 C32 1.511(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.482(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.481(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O35 C36 1.443(6) . ?
O35 C39 1.442(5) . ?
C36 C37 1.501(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.512(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.505(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O40 C41 1.427(5) . ?
O40 C44 1.445(6) . ?
C41 C42 1.490(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.481(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Ru1 N4A 176.0(6) . . ?
C12 Ru1 N4B 179.0(7) . . ?
C12 Ru1 P3 97.09(11) . . ?
N4A Ru1 P3 79.3(5) . . ?
N4B Ru1 P3 83.3(4) . . ?
C12 Ru1 P2 99.49(11) . . ?
N4A Ru1 P2 83.8(5) . . ?
N4B Ru1 P2 80.0(4) . . ?
P3 Ru1 P2 160.88(2) . . ?
C12 Ru1 H1A 89.7(14) . . ?
N4A Ru1 H1A 92.2(17) . . ?
N4B Ru1 H1A 91.2(16) . . ?
P3 Ru1 H1A 94.4(16) . . ?
P2 Ru1 H1A 95.2(16) . . ?
C12 Ru1 H1B 95.0(15) . . ?
N4A Ru1 H1B 82.8(18) . . ?
N4B Ru1 H1B 84.1(17) . . ?
P3 Ru1 H1B 81.0(16) . . ?
P2 Ru1 H1B 88.1(16) . . ?
H1A Ru1 H1B 174(2) . . ?
O35 K1 O30 91.88(12) . . ?
O35 K1 O40 80.84(10) . . ?
O30 K1 O40 92.77(10) . . ?
O35 K1 N4B 122.6(3) . . ?
O30 K1 N4B 105.3(3) . . ?
O40 K1 N4B 149.0(3) . . ?
O35 K1 N4A 120.7(4) . . ?
O30 K1 N4A 108.1(4) . . ?
O40 K1 N4A 148.3(4) . . ?
O35 K1 C36 22.86(10) . . ?
O30 K1 C36 74.56(12) . . ?
O40 K1 C36 67.59(10) . . ?
N4B K1 C36 141.1(3) . . ?
N4A K1 C36 140.1(4) . . ?
O35 K1 H1A 140.2(10) . . ?
O30 K1 H1A 126.8(10) . . ?
O40 K1 H1A 87.7(8) . . ?
N4B K1 H1A 61.2(8) . . ?
N4A K1 H1A 60.7(8) . . ?
C36 K1 H1A 149.2(9) . . ?
C5A P2 C18 107.9(5) . . ?
C11B P2 C18 99.8(4) . . ?
C5A P2 C14 103.0(7) . . ?
C11B P2 C14 106.3(5) . . ?
C18 P2 C14 109.01(16) . . ?
C5A P2 Ru1 98.7(5) . . ?
C11B P2 Ru1 103.6(4) . . ?
C18 P2 Ru1 121.51(11) . . ?
C14 P2 Ru1 114.29(10) . . ?
C11A P3 C26 98.9(5) . . ?
C5B P3 C26 106.5(5) . . ?
C11A P3 C22 107.4(6) . . ?
C5B P3 C22 103.9(5) . . ?
C26 P3 C22 108.98(18) . . ?
C11A P3 Ru1 104.3(5) . . ?
C5B P3 Ru1 100.1(4) . . ?
C26 P3 Ru1 121.57(12) . . ?
C22 P3 Ru1 113.60(11) . . ?
C6A C5A P2 120.5(14) . . ?
C6A C5A H5A 119.7 . . ?
P2 C5A H5A 119.7 . . ?
C5A C6A N4A 121.1(16) . . ?
C5A C6A C7A 118.5(18) . . ?
N4A C6A C7A 120.4(14) . . ?
C10A N4A C6A 120.0(14) . . ?
C10A N4A Ru1 125.3(12) . . ?
C6A N4A Ru1 114.7(12) . . ?
C10A N4A K1 92(2) . . ?
C6A N4A K1 91.1(18) . . ?
Ru1 N4A K1 89.2(10) . . ?
C8A C7A C6A 115.6(17) . . ?
C8A C7A H7A 122.2 . . ?
C6A C7A H7A 122.2 . . ?
C9A C8A C7A 119.0(14) . . ?
C9A C8A H8A 120.5 . . ?
C7A C8A H8A 120.5 . . ?
C8A C9A C10A 124(2) . . ?
C8A C9A H9A 118.2 . . ?
C10A C9A H9A 118.2 . . ?
N4A C10A C9A 119.2(15) . . ?
N4A C10A C11A 114.1(17) . . ?
C9A C10A C11A 126.1(19) . . ?
C10A C11A P3 112.8(14) . . ?
C10A C11A H11A 109.0 . . ?
P3 C11A H11A 109.0 . . ?
C10A C11A H11B 109.0 . . ?
P3 C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
C6B C5B P3 117.4(11) . . ?
C6B C5B H5B 121.3 . . ?
P3 C5B H5B 121.3 . . ?
C5B C6B N4B 122.5(14) . . ?
C5B C6B C7B 116.7(15) . . ?
N4B C6B C7B 120.8(12) . . ?
C10B N4B C6B 119.9(11) . . ?
C10B N4B Ru1 124.5(11) . . ?
C6B N4B Ru1 115.4(10) . . ?
C10B N4B K1 93.2(16) . . ?
C6B N4B K1 91.9(18) . . ?
Ru1 N4B K1 89.9(8) . . ?
C8B C7B C6B 114.5(15) . . ?
C8B C7B H7B 122.7 . . ?
C6B C7B H7B 122.7 . . ?
C9B C8B C7B 120.6(11) . . ?
C9B C8B H8B 119.7 . . ?
C7B C8B H8B 119.7 . . ?
C8B C9B C10B 123.1(16) . . ?
C8B C9B H9B 118.5 . . ?
C10B C9B H9B 118.5 . . ?
N4B C10B C9B 120.4(13) . . ?
N4B C10B C11B 115.2(13) . . ?
C9B C10B C11B 123.8(15) . . ?
C10B C11B P2 112.8(9) . . ?
C10B C11B H11C 109.0 . . ?
P2 C11B H11C 109.0 . . ?
C10B C11B H11D 109.0 . . ?
P2 C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
O13 C12 Ru1 178.9(3) . . ?
C17 C14 C16 108.7(3) . . ?
C17 C14 C15 109.1(3) . . ?
C16 C14 C15 107.0(3) . . ?
C17 C14 P2 110.0(2) . . ?
C16 C14 P2 106.7(2) . . ?
C15 C14 P2 115.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20 108.4(3) . . ?
C21 C18 C19 106.4(3) . . ?
C20 C18 C19 109.8(3) . . ?
C21 C18 P2 107.3(2) . . ?
C20 C18 P2 109.2(3) . . ?
C19 C18 P2 115.5(2) . . ?
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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.1(3) . . ?
C24 C22 C25 108.5(3) . . ?
C23 C22 C25 107.4(3) . . ?
C24 C22 P3 109.1(2) . . ?
C23 C22 P3 106.8(2) . . ?
C25 C22 P3 115.9(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C27 108.8(4) . . ?
C29 C26 C28 106.8(3) . . ?
C27 C26 C28 109.5(3) . . ?
C29 C26 P3 107.6(3) . . ?
C27 C26 P3 109.6(3) . . ?
C28 C26 P3 114.4(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 O30 C34 104.7(4) . . ?
C31 O30 K1 123.1(3) . . ?
C34 O30 K1 132.3(3) . . ?
O30 C31 C32 107.8(4) . . ?
O30 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
O30 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 C31 106.0(4) . . ?
C33 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C32 C33 C34 103.1(4) . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
O30 C34 C33 107.5(4) . . ?
O30 C34 H34A 110.2 . . ?
C33 C34 H34A 110.2 . . ?
O30 C34 H34B 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C36 O35 C39 109.2(4) . . ?
C36 O35 K1 111.4(3) . . ?
C39 O35 K1 118.1(3) . . ?
O35 C36 C37 105.6(3) . . ?
O35 C36 K1 45.7(2) . . ?
C37 C36 K1 121.8(3) . . ?
O35 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
K1 C36 H36A 64.9 . . ?
O35 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
K1 C36 H36B 126.1 . . ?
H36A C36 H36B 108.8 . . ?
C36 C37 C38 102.4(4) . . ?
C36 C37 H37A 111.3 . . ?
C38 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C38 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C39 C38 C37 101.9(4) . . ?
C39 C38 H38A 111.4 . . ?
C37 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.3 . . ?
O35 C39 C38 105.9(4) . . ?
O35 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
O35 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C41 O40 C44 108.4(3) . . ?
C41 O40 K1 126.2(3) . . ?
C44 O40 K1 123.7(2) . . ?
O40 C41 C42 107.5(4) . . ?
O40 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O40 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 104.3(4) . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 101.8(4) . . ?
C44 C43 H43A 111.4 . . ?
C42 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
O40 C44 C43 106.5(4) . . ?
O40 C44 H44A 110.4 . . ?
C43 C44 H44A 110.4 . . ?
O40 C44 H44B 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 P2 C5A C6A -138.6(18) . . . . ?
C14 P2 C5A C6A 106.2(19) . . . . ?
Ru1 P2 C5A C6A -11.4(19) . . . . ?
P2 C5A C6A N4A 13(3) . . . . ?
P2 C5A C6A C7A -165.7(18) . . . . ?
C5A C6A N4A C10A 176(3) . . . . ?
C7A C6A N4A C10A -6(5) . . . . ?
C5A C6A N4A Ru1 -6(4) . . . . ?
C7A C6A N4A Ru1 172(2) . . . . ?
C5A C6A N4A K1 83(2) . . . . ?
C7A C6A N4A K1 -98(2) . . . . ?
C5A C6A C7A C8A -178(2) . . . . ?
N4A C6A C7A C8A 4(3) . . . . ?
C6A C7A C8A C9A 7(3) . . . . ?
C7A C8A C9A C10A -17(3) . . . . ?
C6A N4A C10A C9A -3(5) . . . . ?
Ru1 N4A C10A C9A 179(2) . . . . ?
K1 N4A C10A C9A 89(3) . . . . ?
C6A N4A C10A C11A -175(3) . . . . ?
Ru1 N4A C10A C11A 7(5) . . . . ?
K1 N4A C10A C11A -83(3) . . . . ?
C8A C9A C10A N4A 16(5) . . . . ?
C8A C9A C10A C11A -174(3) . . . . ?
N4A C10A C11A P3 -20(4) . . . . ?
C9A C10A C11A P3 169(3) . . . . ?
C26 P3 C11A C10A 148.0(18) . . . . ?
C22 P3 C11A C10A -98.8(18) . . . . ?
Ru1 P3 C11A C10A 22.1(19) . . . . ?
C26 P3 C5B C6B 139.0(18) . . . . ?
C22 P3 C5B C6B -106.0(18) . . . . ?
Ru1 P3 C5B C6B 11.6(19) . . . . ?
P3 C5B C6B N4B -12(4) . . . . ?
P3 C5B C6B C7B 166.2(17) . . . . ?
C5B C6B N4B C10B 180(3) . . . . ?
C7B C6B N4B C10B 2(4) . . . . ?
C5B C6B N4B Ru1 5(4) . . . . ?
C7B C6B N4B Ru1 -172.9(19) . . . . ?
C5B C6B N4B K1 -86(3) . . . . ?
C7B C6B N4B K1 96(2) . . . . ?
C5B C6B C7B C8B 174(2) . . . . ?
N4B C6B C7B C8B -8(4) . . . . ?
C6B C7B C8B C9B 11(2) . . . . ?
C7B C8B C9B C10B -7(2) . . . . ?
C6B N4B C10B C9B 3(4) . . . . ?
Ru1 N4B C10B C9B 176.7(17) . . . . ?
K1 N4B C10B C9B -91(2) . . . . ?
C6B N4B C10B C11B 174(2) . . . . ?
Ru1 N4B C10B C11B -12(3) . . . . ?
K1 N4B C10B C11B 80.3(17) . . . . ?
C8B C9B C10B N4B 0(3) . . . . ?
C8B C9B C10B C11B -170.7(16) . . . . ?
N4B C10B C11B P2 21(2) . . . . ?
C9B C10B C11B P2 -167.6(18) . . . . ?
C18 P2 C11B C10B -146.1(12) . . . . ?
C14 P2 C11B C10B 100.7(13) . . . . ?
Ru1 P2 C11B C10B -20.1(13) . . . . ?
C5A P2 C18 C21 71.8(7) . . . . ?
C11B P2 C18 C21 71.9(6) . . . . ?
C14 P2 C18 C21 -177.0(2) . . . . ?
Ru1 P2 C18 C21 -40.8(3) . . . . ?
C5A P2 C18 C20 -170.9(7) . . . . ?
C11B P2 C18 C20 -170.8(6) . . . . ?
C14 P2 C18 C20 -59.7(3) . . . . ?
Ru1 P2 C18 C20 76.5(3) . . . . ?
C5A P2 C18 C19 -46.6(7) . . . . ?
C11B P2 C18 C19 -46.5(6) . . . . ?
C14 P2 C18 C19 64.6(3) . . . . ?
Ru1 P2 C18 C19 -159.3(2) . . . . ?
C11A P3 C26 C29 -69.9(7) . . . . ?
C5B P3 C26 C29 -70.3(6) . . . . ?
C22 P3 C26 C29 178.2(3) . . . . ?
Ru1 P3 C26 C29 43.1(3) . . . . ?
C11A P3 C26 C27 172.0(7) . . . . ?
C5B P3 C26 C27 171.5(6) . . . . ?
C22 P3 C26 C27 60.0(3) . . . . ?
Ru1 P3 C26 C27 -75.1(3) . . . . ?
C11A P3 C26 C28 48.6(7) . . . . ?
C5B P3 C26 C28 48.1(6) . . . . ?
C22 P3 C26 C28 -63.4(4) . . . . ?
Ru1 P3 C26 C28 161.5(3) . . . . ?
C34 O30 C31 C32 -21.2(6) . . . . ?
K1 O30 C31 C32 159.2(3) . . . . ?
O30 C31 C32 C33 1.7(6) . . . . ?
C31 C32 C33 C34 17.8(6) . . . . ?
C31 O30 C34 C33 33.4(5) . . . . ?
K1 O30 C34 C33 -147.1(4) . . . . ?
C32 C33 C34 O30 -31.8(6) . . . . ?
C39 O35 C36 C37 -12.7(5) . . . . ?
K1 O35 C36 C37 119.5(3) . . . . ?
C39 O35 C36 K1 -132.2(4) . . . . ?
O35 C36 C37 C38 32.0(5) . . . . ?
K1 C36 C37 C38 79.2(4) . . . . ?
C36 C37 C38 C39 -38.4(5) . . . . ?
C36 O35 C39 C38 -12.1(5) . . . . ?
K1 O35 C39 C38 -140.7(3) . . . . ?
C37 C38 C39 O35 31.5(5) . . . . ?
C44 O40 C41 C42 -2.0(6) . . . . ?
K1 O40 C41 C42 -167.5(3) . . . . ?
O40 C41 C42 C43 -18.7(5) . . . . ?
C41 C42 C43 C44 31.3(5) . . . . ?
C41 O40 C44 C43 22.8(6) . . . . ?
K1 O40 C44 C43 -171.3(3) . . . . ?
C42 C43 C44 O40 -33.2(5) . . . . ?

_refine_diff_density_max         1.083
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.099

