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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_a429_0m
_database_code_depnum_ccdc_archive 'CCDC 2077657'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Fe4N32P8S4C120H240
_chemical_formula_moiety         '2(C60 H120 Fe2 N16 P4 S2)'
_chemical_formula_sum            'C120 H240 Fe4 N32 P8 S4'
_chemical_formula_weight         2730.83
_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'
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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.121(3)
_cell_length_b                   9.9298(10)
_cell_length_c                   27.898(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.715(4)
_cell_angle_gamma                90
_cell_volume                     7029.7(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1451 before and 0.0936 after correction. The Ratio of minimum to maximum transmission is 0.6957. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944
_exptl_crystal_preparation       N.A.
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            82455
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.629
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13143
_reflns_number_total             16183
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00035(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         16183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+4.5552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
;
_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 0.33278(5) 0.95386(10) 0.62344(4) 0.01702(18) Uani 1 1 d . . . . .
H1A H 0.355564 1.002242 0.605410 0.020 Uiso 1 1 calc R . . . .
H1B H 0.348075 0.964520 0.659262 0.020 Uiso 1 1 calc R . . . .
C2 C 0.27727(5) 1.01282(11) 0.61000(5) 0.0225(2) Uani 1 1 d . . . . .
H2A H 0.278607 1.109044 0.619511 0.027 Uiso 1 1 calc R . . . .
H2B H 0.263039 1.007008 0.573866 0.027 Uiso 1 1 calc R . . . .
C3 C 0.24103(6) 0.93717(13) 0.63620(6) 0.0292(3) Uani 1 1 d . . . . .
H3A H 0.204435 0.969752 0.623978 0.035 Uiso 1 1 calc R . . . .
H3B H 0.251873 0.955519 0.672065 0.035 Uiso 1 1 calc R . . . .
C4 C 0.24298(5) 0.78561(13) 0.62732(6) 0.0276(3) Uani 1 1 d . . . . .
H4A H 0.223043 0.737918 0.648242 0.033 Uiso 1 1 calc R . . . .
H4B H 0.226063 0.765580 0.592393 0.033 Uiso 1 1 calc R . . . .
C5 C 0.29968(5) 0.73510(11) 0.63928(4) 0.0188(2) Uani 1 1 d . . . . .
H5A H 0.315682 0.747264 0.674909 0.023 Uiso 1 1 calc R . . . .
H5B H 0.300227 0.637847 0.631604 0.023 Uiso 1 1 calc R . . . .
C6 C 0.30652(5) 0.59294(11) 0.53323(4) 0.01816(19) Uani 1 1 d . . . . .
H6A H 0.313440 0.598939 0.499910 0.022 Uiso 1 1 calc R . . . .
H6B H 0.284694 0.671286 0.537753 0.022 Uiso 1 1 calc R . . . .
C7 C 0.27682(5) 0.46293(12) 0.53761(5) 0.0220(2) Uani 1 1 d . . . . .
H7A H 0.267316 0.460710 0.569912 0.026 Uiso 1 1 calc R . . . .
H7B H 0.243823 0.460232 0.511378 0.026 Uiso 1 1 calc R . . . .
C8 C 0.31048(5) 0.34026(12) 0.53295(5) 0.0241(2) Uani 1 1 d . . . . .
H8A H 0.316623 0.336420 0.499301 0.029 Uiso 1 1 calc R . . . .
H8B H 0.291808 0.257055 0.538496 0.029 Uiso 1 1 calc R . . . .
C9 C 0.36324(6) 0.34946(11) 0.57097(5) 0.0253(2) Uani 1 1 d . . . . .
H9A H 0.357194 0.341185 0.604561 0.030 Uiso 1 1 calc R . . . .
H9B H 0.386140 0.273925 0.565927 0.030 Uiso 1 1 calc R . . . .
C10 C 0.39085(5) 0.48220(11) 0.56667(5) 0.0212(2) Uani 1 1 d . . . . .
H10A H 0.423562 0.488068 0.593153 0.025 Uiso 1 1 calc R . . . .
H10B H 0.400683 0.485949 0.534539 0.025 Uiso 1 1 calc R . . . .
C11 C 0.36988(5) 0.87094(11) 0.51270(4) 0.01884(19) Uani 1 1 d . . . . .
H11A H 0.333180 0.843302 0.511478 0.023 Uiso 1 1 calc R . . . .
H11B H 0.382302 0.818895 0.487374 0.023 Uiso 1 1 calc R . . . .
C12 C 0.37112(5) 1.02085(12) 0.50117(4) 0.0216(2) Uani 1 1 d . . . . .
H12A H 0.353678 1.071856 0.523337 0.026 Uiso 1 1 calc R . . . .
H12B H 0.351284 1.037174 0.466772 0.026 Uiso 1 1 calc R . . . .
C13 C 0.42760(6) 1.07123(13) 0.50777(5) 0.0265(2) Uani 1 1 d . . . . .
H13A H 0.427438 1.170216 0.503488 0.032 Uiso 1 1 calc R . . . .
H13B H 0.443382 1.030405 0.482250 0.032 Uiso 1 1 calc R . . . .
C14 C 0.46077(5) 1.03456(12) 0.55901(5) 0.0239(2) Uani 1 1 d . . . . .
H14A H 0.497875 1.061007 0.561635 0.029 Uiso 1 1 calc R . . . .
H14B H 0.447732 1.084784 0.584381 0.029 Uiso 1 1 calc R . . . .
C15 C 0.45797(5) 0.88374(11) 0.56837(4) 0.01934(19) Uani 1 1 d . . . . .
H15A H 0.474593 0.833840 0.545319 0.023 Uiso 1 1 calc R . . . .
H15B H 0.477740 0.862956 0.602450 0.023 Uiso 1 1 calc R . . . .
C16 C 0.39293(5) 0.44409(10) 0.71255(4) 0.01722(19) Uani 1 1 d . . . . .
H16A H 0.431238 0.460177 0.717543 0.021 Uiso 1 1 calc R . . . .
H16B H 0.375217 0.480250 0.679736 0.021 Uiso 1 1 calc R . . . .
C17 C 0.38288(5) 0.29223(11) 0.71346(4) 0.0212(2) Uani 1 1 d . . . . .
H17A H 0.392204 0.249611 0.684593 0.025 Uiso 1 1 calc R . . . .
H17B H 0.405738 0.252922 0.743658 0.025 Uiso 1 1 calc R . . . .
C18 C 0.32525(6) 0.26181(12) 0.71241(5) 0.0241(2) Uani 1 1 d . . . . .
H18A H 0.320703 0.163797 0.716401 0.029 Uiso 1 1 calc R . . . .
H18B H 0.302631 0.289293 0.680178 0.029 Uiso 1 1 calc R . . . .
C19 C 0.30856(5) 0.33772(12) 0.75391(4) 0.0220(2) Uani 1 1 d . . . . .
H19A H 0.270687 0.321702 0.751815 0.026 Uiso 1 1 calc R . . . .
H19B H 0.328873 0.304074 0.786253 0.026 Uiso 1 1 calc R . . . .
C20 C 0.31838(4) 0.48837(11) 0.74976(4) 0.01806(19) Uani 1 1 d . . . . .
H20A H 0.295797 0.522926 0.718557 0.022 Uiso 1 1 calc R . . . .
H20B H 0.308521 0.536095 0.777409 0.022 Uiso 1 1 calc R . . . .
C21 C 0.37073(5) 0.87784(10) 0.78060(4) 0.01826(19) Uani 1 1 d . . . . .
H21A H 0.335689 0.890105 0.757836 0.022 Uiso 1 1 calc R . . . .
H21B H 0.397710 0.882249 0.761004 0.022 Uiso 1 1 calc R . . . .
C22 C 0.38042(6) 0.98995(11) 0.81914(5) 0.0238(2) Uani 1 1 d . . . . .
H22A H 0.377679 1.078502 0.802411 0.029 Uiso 1 1 calc R . . . .
H22B H 0.416461 0.981401 0.840375 0.029 Uiso 1 1 calc R . . . .
C23 C 0.34022(6) 0.98243(12) 0.85100(5) 0.0259(2) Uani 1 1 d . . . . .
H23A H 0.348464 1.051792 0.877195 0.031 Uiso 1 1 calc R . . . .
H23B H 0.304493 1.000719 0.830387 0.031 Uiso 1 1 calc R . . . .
C24 C 0.34142(5) 0.84334(12) 0.87438(4) 0.0225(2) Uani 1 1 d . . . . .
H24A H 0.312609 0.836547 0.891791 0.027 Uiso 1 1 calc R . . . .
H24B H 0.375258 0.831332 0.899028 0.027 Uiso 1 1 calc R . . . .
C25 C 0.33521(5) 0.73183(11) 0.83578(4) 0.01794(19) Uani 1 1 d . . . . .
H25A H 0.340374 0.643374 0.852608 0.022 Uiso 1 1 calc R . . . .
H25B H 0.298962 0.734257 0.814638 0.022 Uiso 1 1 calc R . . . .
C26 C 0.45311(5) 0.61104(11) 0.88912(4) 0.01788(19) Uani 1 1 d . . . . .
H26A H 0.441565 0.706257 0.887310 0.021 Uiso 1 1 calc R . . . .
H26B H 0.491616 0.609302 0.892005 0.021 Uiso 1 1 calc R . . . .
C27 C 0.44062(6) 0.54393(15) 0.93425(4) 0.0275(3) Uani 1 1 d . . . . .
H27A H 0.460000 0.590417 0.964531 0.033 Uiso 1 1 calc R . . . .
H27B H 0.402441 0.551868 0.932495 0.033 Uiso 1 1 calc R . . . .
C28 C 0.45620(6) 0.39576(15) 0.93676(5) 0.0323(3) Uani 1 1 d . . . . .
H28A H 0.444349 0.351555 0.964058 0.039 Uiso 1 1 calc R . . . .
H28B H 0.495042 0.387963 0.943578 0.039 Uiso 1 1 calc R . . . .
C29 C 0.43137(6) 0.32512(14) 0.88817(5) 0.0323(3) Uani 1 1 d . . . . .
H29A H 0.392658 0.321288 0.883744 0.039 Uiso 1 1 calc R . . . .
H29B H 0.444732 0.231619 0.889101 0.039 Uiso 1 1 calc R . . . .
C30 C 0.44453(5) 0.40036(11) 0.84469(4) 0.0224(2) Uani 1 1 d . . . . .
H30A H 0.483113 0.399718 0.847992 0.027 Uiso 1 1 calc R . . . .
H30B H 0.427540 0.354844 0.813392 0.027 Uiso 1 1 calc R . . . .
Fe1 Fe 0.47042(2) 0.73796(2) 0.70547(2) 0.01172(4) Uani 1 1 d . . . . .
N1 N 0.43042(4) 0.69592(9) 0.64418(3) 0.01623(16) Uani 1 1 d . . . . .
N2 N 0.33029(4) 0.80999(8) 0.61023(3) 0.01421(15) Uani 1 1 d . . . . .
N3 N 0.35658(4) 0.59614(9) 0.57061(3) 0.01467(15) Uani 1 1 d . . . . .
N4 N 0.40328(4) 0.84030(9) 0.56160(3) 0.01629(16) Uani 1 1 d . . . . .
N5 N 0.45607(4) 0.67853(9) 0.76919(3) 0.01348(15) Uani 1 1 d . . . . .
N6 N 0.37361(4) 0.51651(9) 0.75081(3) 0.01418(15) Uani 1 1 d . . . . .
N7 N 0.37306(4) 0.74596(8) 0.80477(3) 0.01390(15) Uani 1 1 d . . . . .
N8 N 0.42575(4) 0.53926(9) 0.84386(3) 0.01496(15) Uani 1 1 d . . . . .
P1 P 0.38438(2) 0.73424(2) 0.60051(2) 0.01167(5) Uani 1 1 d . . . . .
P2 P 0.41007(2) 0.62338(2) 0.79039(2) 0.01110(5) Uani 1 1 d . . . . .
S1 S 0.47727(2) 0.97074(3) 0.71383(2) 0.01875(6) 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
C1 C2 1.5257(17) . ?
C1 N2 1.4730(13) . ?
C2 C3 1.5242(19) . ?
C3 C4 1.5280(18) . ?
C4 C5 1.5239(18) . ?
C5 N2 1.4686(14) . ?
C6 C7 1.5259(16) . ?
C6 N3 1.4669(14) . ?
C7 C8 1.5257(17) . ?
C8 C9 1.5295(18) . ?
C9 C10 1.5208(18) . ?
C10 N3 1.4628(14) . ?
C11 C12 1.5249(16) . ?
C11 N4 1.4664(14) . ?
C12 C13 1.5270(19) . ?
C13 C14 1.5296(19) . ?
C14 C15 1.5249(16) . ?
C15 N4 1.4610(15) . ?
C16 C17 1.5319(15) . ?
C16 N6 1.4718(13) . ?
C17 C18 1.5286(19) . ?
C18 C19 1.5291(17) . ?
C19 C20 1.5268(16) . ?
C20 N6 1.4630(14) . ?
C21 C22 1.5266(16) . ?
C21 N7 1.4677(13) . ?
C22 C23 1.5301(19) . ?
C23 C24 1.5245(18) . ?
C24 C25 1.5262(15) . ?
C25 N7 1.4666(14) . ?
C26 C27 1.5266(16) . ?
C26 N8 1.4785(14) . ?
C27 C28 1.524(2) . ?
C28 C29 1.528(2) . ?
C29 C30 1.5314(18) . ?
C30 N8 1.4623(14) . ?
Fe1 Fe1 2.5964(4) 2_656 ?
Fe1 N1 1.8281(9) . ?
Fe1 N5 1.9911(9) . ?
Fe1 N5 1.9727(9) 2_656 ?
Fe1 S1 2.3258(4) . ?
N1 P1 1.5429(10) . ?
N2 P1 1.6784(9) . ?
N3 P1 1.6782(9) . ?
N4 P1 1.6691(9) . ?
N5 P2 1.5591(9) . ?
N6 P2 1.6594(9) . ?
N7 P2 1.6617(9) . ?
N8 P2 1.6734(9) . ?
S1 S1 2.0847(6) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 109.13(9) . . ?
C3 C2 C1 110.80(10) . . ?
C2 C3 C4 111.06(10) . . ?
C5 C4 C3 110.89(11) . . ?
N2 C5 C4 109.91(10) . . ?
N3 C6 C7 110.23(9) . . ?
C8 C7 C6 110.76(10) . . ?
C7 C8 C9 109.63(9) . . ?
C10 C9 C8 111.30(10) . . ?
N3 C10 C9 110.75(10) . . ?
N4 C11 C12 111.16(9) . . ?
C11 C12 C13 111.26(10) . . ?
C12 C13 C14 110.58(10) . . ?
C15 C14 C13 110.76(11) . . ?
N4 C15 C14 110.66(10) . . ?
N6 C16 C17 112.29(9) . . ?
C18 C17 C16 111.47(10) . . ?
C17 C18 C19 110.14(10) . . ?
C20 C19 C18 110.02(10) . . ?
N6 C20 C19 111.61(9) . . ?
N7 C21 C22 110.19(9) . . ?
C21 C22 C23 110.58(10) . . ?
C24 C23 C22 110.21(10) . . ?
C23 C24 C25 111.56(10) . . ?
N7 C25 C24 111.90(9) . . ?
N8 C26 C27 109.84(9) . . ?
C28 C27 C26 110.64(11) . . ?
C27 C28 C29 110.49(11) . . ?
C28 C29 C30 110.55(11) . . ?
N8 C30 C29 109.60(11) . . ?
N1 Fe1 Fe1 166.79(3) . 2_656 ?
N1 Fe1 N5 125.49(4) . . ?
N1 Fe1 N5 123.97(4) . 2_656 ?
N1 Fe1 S1 109.51(3) . . ?
N5 Fe1 Fe1 48.77(3) . 2_656 ?
N5 Fe1 Fe1 49.39(3) 2_656 2_656 ?
N5 Fe1 N5 87.97(4) 2_656 . ?
N5 Fe1 S1 102.48(3) 2_656 . ?
N5 Fe1 S1 103.37(3) . . ?
S1 Fe1 Fe1 83.672(8) . 2_656 ?
P1 N1 Fe1 147.98(6) . . ?
C1 N2 P1 119.09(7) . . ?
C5 N2 C1 110.52(8) . . ?
C5 N2 P1 116.84(7) . . ?
C6 N3 P1 125.36(7) . . ?
C10 N3 C6 112.84(8) . . ?
C10 N3 P1 117.97(8) . . ?
C11 N4 P1 122.24(8) . . ?
C15 N4 C11 114.02(9) . . ?
C15 N4 P1 122.21(8) . . ?
Fe1 N5 Fe1 81.84(3) 2_656 . ?
P2 N5 Fe1 137.85(5) . 2_656 ?
P2 N5 Fe1 140.17(6) . . ?
C16 N6 P2 123.62(8) . . ?
C20 N6 C16 113.47(8) . . ?
C20 N6 P2 122.89(7) . . ?
C21 N7 P2 120.38(7) . . ?
C25 N7 C21 113.34(8) . . ?
C25 N7 P2 125.76(7) . . ?
C26 N8 P2 119.16(7) . . ?
C30 N8 C26 110.40(9) . . ?
C30 N8 P2 119.69(7) . . ?
N1 P1 N2 120.75(5) . . ?
N1 P1 N3 110.82(5) . . ?
N1 P1 N4 111.95(5) . . ?
N3 P1 N2 99.49(5) . . ?
N4 P1 N2 102.27(5) . . ?
N4 P1 N3 110.62(5) . . ?
N5 P2 N6 110.15(5) . . ?
N5 P2 N7 112.28(5) . . ?
N5 P2 N8 117.76(5) . . ?
N6 P2 N7 110.75(5) . . ?
N6 P2 N8 104.74(5) . . ?
N7 P2 N8 100.60(5) . . ?
S1 S1 Fe1 96.302(8) 2_656 . ?


_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id LAQ-FePiPS
_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_laq-2-095
_database_code_depnum_ccdc_archive 'CCDC 2077658'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_laq-2-095           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: These 11 reflections were obscured by the 
beamstop or were saturated reflections. 
We did attempt to measure overloaded reflections with 
fast scans.
However, the data to parameter ratio is 21 and the 
structure refines well with a R1 of 5.6% and a 
 maximum sinetheta over lambda value of 0.6.
;
# end Validation Reply Form

_audit_creation_date             2021-02-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H120 Fe2 N16 O P4'
_chemical_formula_sum            'C60 H120 Fe2 N16 O P4'
_chemical_formula_weight         1317.29
_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 0.0030 0.0020 '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'
Fe Fe 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 '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                   13.069(2)
_cell_length_b                   13.560(2)
_cell_length_c                   21.307(4)
_cell_angle_alpha                100.590(7)
_cell_angle_beta                 95.542(7)
_cell_angle_gamma                109.567(6)
_cell_volume                     3445.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.935
_cell_measurement_theta_min      2.671
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0744 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.9014.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0750
0.00 1.00 -1.00 0.0680
0.00 1.00 0.00 0.0600
0.00 -1.00 0.00 0.0580
0.00 -1.00 -1.00 0.0540
0.00 0.00 1.00 0.1110
0.00 0.00 -1.00 0.0860
1.00 -1.00 0.00 0.0590
-1.00 1.00 0.00 0.0580
1.00 0.00 0.00 0.0610
-1.00 0.00 0.00 0.0720
1.00 1.00 0.00 0.0580
-1.00 -1.00 0.00 0.0570
1.00 -1.00 1.00 0.0620
-1.00 1.00 -1.00 0.0590
-1.00 0.00 -1.00 0.0700
1.00 1.00 1.00 0.0520
-1.00 -2.00 2.00 0.0790
2.00 -2.00 -1.00 0.0550
1.00 1.00 -1.00 0.0680
2.00 -1.00 0.00 0.0620
-2.00 1.00 0.00 0.0700
2.00 -1.00 2.00 0.0550
-2.00 1.00 -2.00 0.0640
1.00 -2.00 2.00 0.0710
1.00 0.00 2.00 0.0600
-1.00 0.00 -2.00 0.0700

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41434
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12478
_reflns_number_total             17044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         17044
_refine_ls_number_restraints     7828
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      0.874
_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)+(0.0161P)²+6.3078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 C1_1-H1A_1 \\sim C1_1-H1B_1 \\sim C5_1-H5A_1 \\sim C5_1-H5B_1 \\sim C6_1-H6A_1
\\sim C6_1-H6B_1 ~
 C10_1-H10A_1 \\sim C10_1-H10B_1 \\sim C11_1-H11A_1 \\sim C11_1-H11B_1 \\sim
C15_1-H15A_1 ~
 C15_1-H15B_1 \\sim C2_1-H2A_1 \\sim C2_1-H2B_1 \\sim C4_1-H4A_1 \\sim
C4_1-H4B_1 \\sim C7_1-H7A_1
 \\sim C7_1-H7B_1 \\sim C9_1-H9A_1 \\sim C9_1-H9B_1 \\sim C12_1-H12A_1 \\sim
C12_1-H12B_1 \\sim C14_1-
 H14A_1 \\sim C14_1-H14B_1 \\sim C3_1-H3A_1 \\sim C3_1-H3B_1 \\sim C8_1-H8A_1
\\sim C8_1-H8B_1 ~
 C13_1-H13A_1 \\sim C13_1-H13B_1 \\sim C1_2-H1A_2 \\sim C1_2-H1B_2 \\sim
C5_2-H5A_2 \\sim C5_2-
 H5B_2 \\sim C6_2-H6A_2 \\sim C6_2-H6B_2 \\sim C10_2-H10A_2 \\sim C10_2-H10B_2
\\sim C11_2-H11A_2 ~
 C11_2-H11B_2 \\sim C15_2-H15A_2 \\sim C15_2-H15B_2 \\sim C2_2-H2A_2 \\sim
C2_2-H2B_2 \\sim C4_2-
 H4A_2 \\sim C4_2-H4B_2 \\sim C7_2-H7A_2 \\sim C7_2-H7B_2 \\sim C9_2-H9A_2
\\sim C9_2-H9B_2 \\sim C12_2-
 H12A_2 \\sim C12_2-H12B_2 \\sim C14_2-H14A_2 \\sim C14_2-H14B_2 \\sim
C3_2-H3A_2 \\sim C3_2-H3B_2
 \\sim C8_2-H8A_2 \\sim C8_2-H8B_2 \\sim C13_2-H13A_2 \\sim C13_2-H13B_2 \\sim
C16_3-H16A_3 \\sim C16_3-
 H16B_3 \\sim C20_3-H20A_3 \\sim C20_3-H20B_3 \\sim C21_3-H21A_3 \\sim
C21_3-H21B_3 \\sim C25_3-
 H25A_3 \\sim C25_3-H25B_3 \\sim C26_3-H26A_3 \\sim C26_3-H26B_3 \\sim
C30_3-H30A_3 \\sim C30_3-
 H30B_3 \\sim C17_3-H17A_3 \\sim C17_3-H17B_3 \\sim C19_3-H19A_3 \\sim
C19_3-H19B_3 \\sim C22_3-
 H22A_3 \\sim C22_3-H22B_3 \\sim C24_3-H24A_3 \\sim C24_3-H24B_3 \\sim
C27_3-H27A_3 \\sim C27_3-
 H27B_3 \\sim C29_3-H29A_3 \\sim C29_3-H29B_3 \\sim C18_3-H18A_3 \\sim
C18_3-H18B_3 \\sim C23_3-
 H23A_3 \\sim C23_3-H23B_3 \\sim C28_3-H28A_3 \\sim C28_3-H28B_3 \\sim
C16_4-H16A_4 \\sim C16_4-
 H16B_4 \\sim C20_4-H20A_4 \\sim C20_4-H20B_4 \\sim C21_4-H21A_4 \\sim
C21_4-H21B_4 \\sim C25_4-
 H25A_4 \\sim C25_4-H25B_4 \\sim C26_4-H26A_4 \\sim C26_4-H26B_4 \\sim
C30_4-H30A_4 \\sim C30_4-
 H30B_4 \\sim C17_4-H17A_4 \\sim C17_4-H17B_4 \\sim C19_4-H19A_4 \\sim
C19_4-H19B_4 \\sim C22_4-
 H22A_4 \\sim C22_4-H22B_4 \\sim C24_4-H24A_4 \\sim C24_4-H24B_4 \\sim
C27_4-H27A_4 \\sim C27_4-
 H27B_4 \\sim C29_4-H29A_4 \\sim C29_4-H29B_4 \\sim C18_4-H18A_4 \\sim
C18_4-H18B_4 \\sim C23_4-
 H23A_4 \\sim C23_4-H23B_4 \\sim C28_4-H28A_4 \\sim C28_4-H28B_4
 with sigma of 0.002
3. Rigid body (RIGU) restrains
 P1_1, N1_1, N2_1, N3_1, N4_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1,
 C9_1, C10_1, C11_1, C12_1, C13_1, C14_1, C15_1
 P1_2, N1_2, N2_2, N3_2, N4_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2,
 C9_2, C10_2, C11_2, C12_2, C13_2, C14_2, C15_2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P2_3, N5_3, N6_3, N7_3, N8_3, C16_3, C17_3, C18_3, C19_3, C20_3, C21_3, C22_3,
  C23_3, C24_3, C25_3, C26_3, C27_3, C28_3, C29_3, C30_3
 P2_4, N5_4, N6_4, N7_4, N8_4, C16_4, C17_4, C18_4, C19_4, C20_4, C21_4, C22_4,
  C23_4, C24_4, C25_4, C26_4, C27_4, C28_4, C29_4, C30_4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N6_3, C16_3, C20_3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N7_3, C21_3, C25_3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N8_3, C26_3, C30_3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6_4, C16_4, C20_4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N7_4, C21_4, C25_4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N8_4, C26_4, C30_4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Same fragment restrains
{P1_2, N1_2, N2_2, N3_2, N4_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2,
C9_2, C10_2, C11_2, C12_2, C13_2, C14_2, C15_2}
as
{P1_1, N1_1, N2_1, N3_1, N4_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1,
C9_1, C10_1, C11_1, C12_1, C13_1, C14_1, C15_1} sigma for 1-2: 0.002 1-3: 0.004
{P2_4, N5_4, N6_4, N7_4, N8_4, C16_4, C17_4, C18_4, C19_4, C20_4, C21_4, C22_4,
C23_4, C24_4, C25_4, C26_4, C27_4, C28_4, C29_4, C30_4}
as
{P2_3, N5_3, N6_3, N7_3, N8_3, C16_3, C17_3, C18_3, C19_3, C20_3, C21_3, C22_3,
C23_3, C24_3, C25_3, C26_3, C27_3, C28_3, C29_3, C30_3} sigma for 1-2: 0.002
1-3: 0.004
5.a Secondary CH2 refined with riding coordinates and stretchable bonds:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
;
_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
Fe1 Fe 0.34031(3) 0.37956(3) 0.23518(2) 0.01113(9) Uani 1 1 d . . . . .
Fe2 Fe 0.29507(3) 0.25464(3) 0.30001(2) 0.01176(9) Uani 1 1 d . . . . .
O1 O 0.42411(15) 0.37115(14) 0.30765(9) 0.0155(4) Uani 1 1 d . . . . .
P1_1 P 0.45710(5) 0.58112(5) 0.17730(3) 0.01355(14) Uani 1 1 d D . . . .
N1_1 N 0.37320(17) 0.47207(15) 0.18112(10) 0.0161(5) Uani 1 1 d D . . . .
N2_1 N 0.42459(16) 0.60750(15) 0.10621(9) 0.0164(5) Uani 1 1 d D . . . .
N3_1 N 0.46519(16) 0.68226(15) 0.23894(10) 0.0164(5) Uani 1 1 d D . . . .
N4_1 N 0.59160(15) 0.59902(16) 0.18072(9) 0.0153(4) Uani 1 1 d D . . . .
C1_1 C 0.3259(2) 0.53868(18) 0.06043(12) 0.0175(5) Uani 1 1 d D . . . .
H1A_1 H 0.2846(2) 0.4798(2) 0.07876(13) 0.021 Uiso 1 1 calc DR U . . .
H1B_1 H 0.3466(2) 0.5079(2) 0.02086(17) 0.021 Uiso 1 1 calc DR U . . .
C2_1 C 0.2529(2) 0.6009(2) 0.04414(14) 0.0225(6) Uani 1 1 d D . . . .
H2A_1 H 0.2247(2) 0.6243(2) 0.08258(18) 0.027 Uiso 1 1 calc DR U . . .
H2B_1 H 0.1903(3) 0.5542(2) 0.01091(17) 0.027 Uiso 1 1 calc DR U . . .
C3_1 C 0.3179(2) 0.6987(2) 0.01993(14) 0.0257(6) Uani 1 1 d D . . . .
H3A_1 H 0.3369(2) 0.6751(2) -0.02183(19) 0.031 Uiso 1 1 calc DR U . . .
H3B_1 H 0.2726(3) 0.7416(2) 0.01405(15) 0.031 Uiso 1 1 calc DR U . . .
C4_1 C 0.4226(2) 0.76703(19) 0.06812(14) 0.0240(6) Uani 1 1 d D . . . .
H4A_1 H 0.4032(2) 0.7989(2) 0.10789(18) 0.029 Uiso 1 1 calc DR U . . .
H4B_1 H 0.4664(3) 0.8252(3) 0.05014(15) 0.029 Uiso 1 1 calc DR U . . .
C5_1 C 0.4905(2) 0.69993(19) 0.08359(13) 0.0190(6) Uani 1 1 d D . . . .
H5A_1 H 0.5173(2) 0.6752(2) 0.04492(17) 0.023 Uiso 1 1 calc DR U . . .
H5B_1 H 0.5540(3) 0.7442(2) 0.11685(16) 0.023 Uiso 1 1 calc DR U . . .
C6_1 C 0.5429(2) 0.79254(18) 0.24631(13) 0.0227(6) Uani 1 1 d D . . . .
H6A_1 H 0.5125(2) 0.8282(2) 0.21791(15) 0.027 Uiso 1 1 calc DR U . . .
H6B_1 H 0.6119(3) 0.79049(18) 0.23360(13) 0.027 Uiso 1 1 calc DR U . . .
C7_1 C 0.5650(2) 0.8560(2) 0.31625(13) 0.0268(7) Uani 1 1 d D . . . .
H7A_1 H 0.6021(2) 0.8243(2) 0.34410(16) 0.032 Uiso 1 1 calc DR U . . .
H7B_1 H 0.6135(3) 0.9298(3) 0.31966(13) 0.032 Uiso 1 1 calc DR U . . .
C8_1 C 0.4579(2) 0.8557(2) 0.33895(13) 0.0231(6) Uani 1 1 d D . . . .
H8A_1 H 0.4252(2) 0.8951(2) 0.31467(15) 0.028 Uiso 1 1 calc DR U . . .
H8B_1 H 0.4731(2) 0.8914(2) 0.38469(19) 0.028 Uiso 1 1 calc DR U . . .
C9_1 C 0.3779(2) 0.7404(2) 0.32874(13) 0.0231(6) Uani 1 1 d D . . . .
H9A_1 H 0.4070(2) 0.7038(2) 0.35707(15) 0.028 Uiso 1 1 calc DR U . . .
H9B_1 H 0.3076(3) 0.7408(2) 0.34013(13) 0.028 Uiso 1 1 calc DR U . . .
C10_1 C 0.36006(19) 0.6801(2) 0.25904(12) 0.0213(6) Uani 1 1 d D . . . .
H10A_1 H 0.3116(2) 0.6058(3) 0.25416(12) 0.026 Uiso 1 1 calc DR U . . .
H10B_1 H 0.3243(2) 0.7127(2) 0.23112(15) 0.026 Uiso 1 1 calc DR U . . .
C11_1 C 0.6207(2) 0.5388(2) 0.12459(11) 0.0195(6) Uani 1 1 d D . . . .
H11A_1 H 0.5844(2) 0.5466(2) 0.08466(16) 0.023 Uiso 1 1 calc DR U . . .
H11B_1 H 0.5947(2) 0.4627(3) 0.12486(11) 0.023 Uiso 1 1 calc DR U . . .
C12_1 C 0.7449(2) 0.5801(2) 0.12672(12) 0.0237(6) Uani 1 1 d D . . . .
H12A_1 H 0.7701(2) 0.6548(3) 0.12339(12) 0.028 Uiso 1 1 calc DR U . . .
H12B_1 H 0.7626(2) 0.5383(3) 0.08995(16) 0.028 Uiso 1 1 calc DR U . . .
C13_1 C 0.8044(2) 0.5716(2) 0.18948(12) 0.0218(6) Uani 1 1 d D . . . .
H13A_1 H 0.7857(2) 0.4962(3) 0.19078(12) 0.026 Uiso 1 1 calc DR U . . .
H13B_1 H 0.8837(3) 0.6033(2) 0.19158(12) 0.026 Uiso 1 1 calc DR U . . .
C14_1 C 0.7702(2) 0.6303(2) 0.24693(12) 0.0238(6) Uani 1 1 d D . . . .
H14A_1 H 0.7963(2) 0.7069(3) 0.24814(12) 0.029 Uiso 1 1 calc DR U . . .
H14B_1 H 0.8041(2) 0.6206(2) 0.28698(17) 0.029 Uiso 1 1 calc DR U . . .
C15_1 C 0.6454(2) 0.5877(2) 0.24204(11) 0.0204(6) Uani 1 1 d D . . . .
H15A_1 H 0.6199(2) 0.5123(3) 0.24384(11) 0.024 Uiso 1 1 calc DR U . . .
H15B_1 H 0.6252(2) 0.6275(3) 0.27860(16) 0.024 Uiso 1 1 calc DR U . . .
P1_2 P 0.31367(5) 0.15711(5) 0.42102(3) 0.01323(14) Uani 1 1 d D . . . .
N1_2 N 0.26543(17) 0.15779(17) 0.35236(9) 0.0164(5) Uani 1 1 d D . . . .
N2_2 N 0.24096(17) 0.04155(14) 0.43973(9) 0.0164(5) Uani 1 1 d D . . . .
N3_2 N 0.44839(15) 0.17780(17) 0.43041(9) 0.0171(5) Uani 1 1 d D . . . .
N4_2 N 0.30990(16) 0.24705(15) 0.48553(10) 0.0168(5) Uani 1 1 d D . . . .
C1_2 C 0.1922(2) -0.05571(18) 0.38821(11) 0.0208(6) Uani 1 1 d D . . . .
H1A_2 H 0.2457(3) -0.0907(2) 0.38206(12) 0.025 Uiso 1 1 calc DR U . . .
H1B_2 H 0.1737(2) -0.03656(19) 0.34788(16) 0.025 Uiso 1 1 calc DR U . . .
C2_2 C 0.0887(2) -0.1337(2) 0.40389(13) 0.0270(7) Uani 1 1 d D . . . .
H2A_2 H 0.0608(2) -0.1997(3) 0.36999(16) 0.032 Uiso 1 1 calc DR U . . .
H2B_2 H 0.0320(3) -0.1020(2) 0.40530(13) 0.032 Uiso 1 1 calc DR U . . .
C3_2 C 0.1137(3) -0.1598(2) 0.46902(13) 0.0310(7) Uani 1 1 d D . . . .
H3A_2 H 0.0457(3) -0.2041(3) 0.48041(14) 0.037 Uiso 1 1 calc DR U . . .
H3B_2 H 0.1628(3) -0.2004(2) 0.46587(13) 0.037 Uiso 1 1 calc DR U . . .
C4_2 C 0.1677(3) -0.0567(2) 0.52139(13) 0.0315(7) Uani 1 1 d D . . . .
H4A_2 H 0.1887(3) -0.0740(2) 0.56191(17) 0.038 Uiso 1 1 calc DR U . . .
H4B_2 H 0.1150(3) -0.0208(2) 0.52823(13) 0.038 Uiso 1 1 calc DR U . . .
C5_2 C 0.2693(2) 0.0187(2) 0.50236(12) 0.0239(6) Uani 1 1 d D . . . .
H5A_2 H 0.3001(2) 0.0856(3) 0.53543(15) 0.029 Uiso 1 1 calc DR U . . .
H5B_2 H 0.3249(3) -0.0143(2) 0.49966(12) 0.029 Uiso 1 1 calc DR U . . .
C6_2 C 0.5172(2) 0.1884(3) 0.49137(12) 0.0320(8) Uani 1 1 d D . . . .
H6A_2 H 0.5290(2) 0.1212(3) 0.49136(12) 0.038 Uiso 1 1 calc DR U . . .
H6B_2 H 0.4794(2) 0.2024(3) 0.52728(16) 0.038 Uiso 1 1 calc DR U . . .
C7_2 C 0.6282(2) 0.2795(3) 0.50087(13) 0.0475(10) Uani 1 1 d D . . . .
H7A_2 H 0.6170(2) 0.3479(4) 0.50724(14) 0.057 Uiso 1 1 calc DR U . . .
H7B_2 H 0.6748(3) 0.2804(3) 0.53964(18) 0.057 Uiso 1 1 calc DR U . . .
C8_2 C 0.6859(2) 0.2670(3) 0.44286(13) 0.0408(9) Uani 1 1 d D . . . .
H8A_2 H 0.7071(2) 0.2042(4) 0.44020(13) 0.049 Uiso 1 1 calc DR U . . .
H8B_2 H 0.7526(3) 0.3300(4) 0.44826(13) 0.049 Uiso 1 1 calc DR U . . .
C9_2 C 0.6099(2) 0.2541(2) 0.38056(12) 0.0227(6) Uani 1 1 d D . . . .
H9A_2 H 0.5961(2) 0.3204(3) 0.38097(12) 0.027 Uiso 1 1 calc DR U . . .
H9B_2 H 0.6454(2) 0.2402(2) 0.34352(16) 0.027 Uiso 1 1 calc DR U . . .
C10_2 C 0.50158(19) 0.1620(2) 0.37399(12) 0.0185(5) Uani 1 1 d D . . . .
H10A_2 H 0.4528(2) 0.1569(2) 0.33501(16) 0.022 Uiso 1 1 calc DR U . . .
H10B_2 H 0.51488(19) 0.0947(3) 0.36964(12) 0.022 Uiso 1 1 calc DR U . . .
C11_2 C 0.20239(19) 0.2400(2) 0.50405(12) 0.0204(6) Uani 1 1 d D . . . .
H11A_2 H 0.1560(2) 0.1649(3) 0.49852(12) 0.024 Uiso 1 1 calc DR U . . .
H11B_2 H 0.1656(2) 0.2718(2) 0.47613(15) 0.024 Uiso 1 1 calc DR U . . .
C12_2 C 0.2188(2) 0.2993(2) 0.57450(12) 0.0220(6) Uani 1 1 d D . . . .
H12A_2 H 0.1478(3) 0.2970(2) 0.58584(13) 0.026 Uiso 1 1 calc DR U . . .
H12B_2 H 0.2497(2) 0.2634(2) 0.60253(15) 0.026 Uiso 1 1 calc DR U . . .
C13_2 C 0.2957(2) 0.4160(2) 0.58568(14) 0.0250(6) Uani 1 1 d D . . . .
H13A_2 H 0.2605(3) 0.4548(2) 0.56242(15) 0.030 Uiso 1 1 calc DR U . . .
H13B_2 H 0.3107(2) 0.4501(2) 0.63167(19) 0.030 Uiso 1 1 calc DR U . . .
C14_2 C 0.4033(2) 0.4213(2) 0.56218(14) 0.0297(7) Uani 1 1 d D . . . .
H14A_2 H 0.4428(3) 0.3903(2) 0.58904(16) 0.036 Uiso 1 1 calc DR U . . .
H14B_2 H 0.4494(3) 0.4961(3) 0.56618(14) 0.036 Uiso 1 1 calc DR U . . .
C15_2 C 0.3809(2) 0.36013(18) 0.49172(13) 0.0279(7) Uani 1 1 d D . . . .
H15A_2 H 0.3447(3) 0.3932(2) 0.46442(16) 0.034 Uiso 1 1 calc DR U . . .
H15B_2 H 0.4502(3) 0.36315(18) 0.47742(14) 0.034 Uiso 1 1 calc DR U . . .
P2_3 P 0.30633(5) 0.12596(5) 0.15340(3) 0.01071(13) Uani 1 1 d D . . . .
N5_3 N 0.29676(18) 0.22000(15) 0.20271(9) 0.0132(4) Uani 1 1 d D . . . .
N6_3 N 0.43224(15) 0.12165(15) 0.16257(10) 0.0158(5) Uani 1 1 d D . . . .
N7_3 N 0.22626(15) 0.00052(14) 0.15458(9) 0.0120(4) Uani 1 1 d D . . . .
N8_3 N 0.26804(17) 0.12843(14) 0.07622(8) 0.0127(4) Uani 1 1 d D . . . .
C16_3 C 0.52492(18) 0.2000(2) 0.21010(12) 0.0177(5) Uani 1 1 d D . . . .
H16A_3 H 0.5500(2) 0.1641(2) 0.24061(15) 0.021 Uiso 1 1 calc DR U . . .
H16B_3 H 0.50136(19) 0.2544(3) 0.23431(14) 0.021 Uiso 1 1 calc DR U . . .
C17_3 C 0.6191(2) 0.2534(2) 0.17678(14) 0.0240(6) Uani 1 1 d D . . . .
H17A_3 H 0.6820(3) 0.3017(2) 0.20935(17) 0.029 Uiso 1 1 calc DR U . . .
H17B_3 H 0.5964(2) 0.2961(2) 0.15012(16) 0.029 Uiso 1 1 calc DR U . . .
C18_3 C 0.6532(2) 0.1700(2) 0.13429(14) 0.0248(6) Uani 1 1 d D . . . .
H18A_3 H 0.7078(3) 0.2057(2) 0.10986(16) 0.030 Uiso 1 1 calc DR U . . .
H18B_3 H 0.6866(2) 0.1349(2) 0.16165(16) 0.030 Uiso 1 1 calc DR U . . .
C19_3 C 0.5540(2) 0.0859(2) 0.08764(13) 0.0249(6) Uani 1 1 d D . . . .
H19A_3 H 0.5757(2) 0.0293(3) 0.06443(15) 0.030 Uiso 1 1 calc DR U . . .
H19B_3 H 0.5274(2) 0.1190(2) 0.05598(16) 0.030 Uiso 1 1 calc DR U . . .
C20_3 C 0.4623(2) 0.03759(18) 0.12419(13) 0.0184(5) Uani 1 1 d D . . . .
H20A_3 H 0.3980(3) -0.0130(2) 0.09347(16) 0.022 Uiso 1 1 calc DR U . . .
H20B_3 H 0.4866(2) -0.0017(2) 0.15272(15) 0.022 Uiso 1 1 calc DR U . . .
C21_3 C 0.10590(18) -0.02600(19) 0.13861(14) 0.0211(6) Uani 1 1 d D . . . .
H21A_3 H 0.08938(19) 0.0023(2) 0.10163(18) 0.025 Uiso 1 1 calc DR U . . .
H21B_3 H 0.0798(2) 0.0066(2) 0.17530(18) 0.025 Uiso 1 1 calc DR U . . .
C22_3 C 0.0483(2) -0.1477(2) 0.12265(16) 0.0350(8) Uani 1 1 d D . . . .
H22A_3 H 0.0731(2) -0.1797(2) 0.08516(19) 0.042 Uiso 1 1 calc DR U . . .
H22B_3 H -0.0310(3) -0.1660(2) 0.11179(16) 0.042 Uiso 1 1 calc DR U . . .
C23_3 C 0.0733(2) -0.1932(2) 0.18017(17) 0.0362(8) Uani 1 1 d D . . . .
H23A_3 H 0.0411(2) -0.1678(2) 0.2162(2) 0.043 Uiso 1 1 calc DR U . . .
H23B_3 H 0.0407(2) -0.2715(3) 0.16822(17) 0.043 Uiso 1 1 calc DR U . . .
C24_3 C 0.1975(2) -0.15802(19) 0.20074(14) 0.0244(6) Uani 1 1 d D . . . .
H24A_3 H 0.2127(2) -0.1811(2) 0.24012(18) 0.029 Uiso 1 1 calc DR U . . .
H24B_3 H 0.2278(2) -0.1925(2) 0.16698(17) 0.029 Uiso 1 1 calc DR U . . .
C25_3 C 0.2533(2) -0.03680(18) 0.21283(12) 0.0181(6) Uani 1 1 d D . . . .
H25A_3 H 0.2286(2) -0.0021(2) 0.24944(16) 0.022 Uiso 1 1 calc DR U . . .
H25B_3 H 0.3328(3) -0.01698(19) 0.22346(12) 0.022 Uiso 1 1 calc DR U . . .
C26_3 C 0.3236(2) 0.23152(17) 0.05893(11) 0.0164(5) Uani 1 1 d D . . . .
H26A_3 H 0.3973(3) 0.23655(18) 0.05147(11) 0.020 Uiso 1 1 calc DR U . . .
H26B_3 H 0.3308(2) 0.2907(2) 0.09486(15) 0.020 Uiso 1 1 calc DR U . . .
C27_3 C 0.2597(2) 0.24151(19) -0.00131(11) 0.0187(6) Uani 1 1 d D . . . .
H27A_3 H 0.3009(3) 0.3078(3) -0.01317(12) 0.022 Uiso 1 1 calc DR U . . .
H27B_3 H 0.1894(3) 0.24528(19) 0.00785(12) 0.022 Uiso 1 1 calc DR U . . .
C28_3 C 0.2392(2) 0.14632(19) -0.05789(11) 0.0188(6) Uani 1 1 d D . . . .
H28A_3 H 0.1928(3) 0.15155(19) -0.09482(16) 0.023 Uiso 1 1 calc DR U . . .
H28B_3 H 0.3089(3) 0.14718(19) -0.07074(12) 0.023 Uiso 1 1 calc DR U . . .
C29_3 C 0.1826(2) 0.04176(19) -0.03775(12) 0.0204(6) Uani 1 1 d D . . . .
H29A_3 H 0.1100(3) 0.03810(19) -0.02864(12) 0.024 Uiso 1 1 calc DR U . . .
H29B_3 H 0.1731(2) -0.0192(3) -0.07297(16) 0.024 Uiso 1 1 calc DR U . . .
C30_3 C 0.2519(2) 0.03640(18) 0.02240(10) 0.0163(5) Uani 1 1 d D . . . .
H30A_3 H 0.2152(2) -0.0304(3) 0.03517(11) 0.020 Uiso 1 1 calc DR U . . .
H30B_3 H 0.3232(3) 0.03677(18) 0.01258(11) 0.020 Uiso 1 1 calc DR U . . .
P2_4 P 0.08705(5) 0.33210(5) 0.25988(3) 0.01292(14) Uani 1 1 d D . . . .
N5_4 N 0.20927(15) 0.34843(16) 0.28217(10) 0.0138(5) Uani 1 1 d D . . . .
N6_4 N 0.05479(16) 0.42972(16) 0.30253(10) 0.0189(5) Uani 1 1 d D . . . .
N7_4 N 0.04457(17) 0.33320(15) 0.18350(8) 0.0145(4) Uani 1 1 d D . . . .
N8_4 N 0.00042(16) 0.21279(15) 0.26633(9) 0.0162(5) Uani 1 1 d D . . . .
C16_4 C 0.1307(2) 0.5147(2) 0.35534(12) 0.0235(6) Uani 1 1 d D . . . .
H16A_4 H 0.1430(2) 0.5843(3) 0.34488(12) 0.028 Uiso 1 1 calc DR U . . .
H16B_4 H 0.2013(3) 0.5049(2) 0.36097(12) 0.028 Uiso 1 1 calc DR U . . .
C17_4 C 0.0838(2) 0.5122(3) 0.41773(13) 0.0354(8) Uani 1 1 d D . . . .
H17A_4 H 0.1329(3) 0.5722(3) 0.45203(16) 0.043 Uiso 1 1 calc DR U . . .
H17B_4 H 0.0791(2) 0.4458(3) 0.43059(13) 0.043 Uiso 1 1 calc DR U . . .
C18_4 C -0.0309(2) 0.5196(3) 0.40914(14) 0.0363(8) Uani 1 1 d D . . . .
H18A_4 H -0.0618(2) 0.5121(3) 0.44856(18) 0.044 Uiso 1 1 calc DR U . . .
H18B_4 H -0.0251(2) 0.5898(3) 0.40153(14) 0.044 Uiso 1 1 calc DR U . . .
C19_4 C -0.1068(2) 0.4318(2) 0.35230(13) 0.0266(6) Uani 1 1 d D . . . .
H19A_4 H -0.1203(2) 0.3617(3) 0.36226(13) 0.032 Uiso 1 1 calc DR U . . .
H19B_4 H -0.1772(3) 0.4413(2) 0.34486(13) 0.032 Uiso 1 1 calc DR U . . .
C20_4 C -0.0546(2) 0.4365(2) 0.29171(12) 0.0240(6) Uani 1 1 d D . . . .
H20A_4 H -0.1015(2) 0.3772(3) 0.25634(16) 0.029 Uiso 1 1 calc DR U . . .
H20B_4 H -0.0486(2) 0.5035(3) 0.27921(13) 0.029 Uiso 1 1 calc DR U . . .
C21_4 C 0.0543(2) 0.25060(19) 0.13108(10) 0.0161(5) Uani 1 1 d D . . . .
H21A_4 H 0.0351(2) 0.1822(3) 0.14383(11) 0.019 Uiso 1 1 calc DR U . . .
H21B_4 H 0.1300(3) 0.2715(2) 0.12338(11) 0.019 Uiso 1 1 calc DR U . . .
C22_4 C -0.0223(2) 0.23837(19) 0.06935(12) 0.0177(5) Uani 1 1 d D . . . .
H22A_4 H -0.0984(3) 0.2120(2) 0.07628(12) 0.021 Uiso 1 1 calc DR U . . .
H22B_4 H -0.0136(2) 0.1856(2) 0.03464(15) 0.021 Uiso 1 1 calc DR U . . .
C23_4 C 0.0022(2) 0.3451(2) 0.04921(12) 0.0193(6) Uani 1 1 d D . . . .
H23A_4 H 0.0746(3) 0.3669(2) 0.03645(12) 0.023 Uiso 1 1 calc DR U . . .
H23B_4 H -0.0523(3) 0.3368(2) 0.01216(16) 0.023 Uiso 1 1 calc DR U . . .
C24_4 C -0.0007(2) 0.4312(2) 0.10547(12) 0.0201(6) Uani 1 1 d D . . . .
H24A_4 H 0.0214(2) 0.5005(3) 0.09366(12) 0.024 Uiso 1 1 calc DR U . . .
H24B_4 H -0.0756(3) 0.4139(2) 0.11439(12) 0.024 Uiso 1 1 calc DR U . . .
C25_4 C 0.0761(2) 0.43864(18) 0.16597(11) 0.0171(5) Uani 1 1 d D . . . .
H25A_4 H 0.1518(3) 0.46038(19) 0.15806(12) 0.021 Uiso 1 1 calc DR U . . .
H25B_4 H 0.0719(2) 0.4927(2) 0.20164(15) 0.021 Uiso 1 1 calc DR U . . .
C26_4 C 0.0156(2) 0.18575(19) 0.32964(11) 0.0179(5) Uani 1 1 d D . . . .
H26A_4 H -0.0283(2) 0.2127(2) 0.35780(14) 0.021 Uiso 1 1 calc DR U . . .
H26B_4 H 0.0927(3) 0.2203(2) 0.35003(13) 0.021 Uiso 1 1 calc DR U . . .
C27_4 C -0.0190(2) 0.06499(19) 0.32136(13) 0.0222(6) Uani 1 1 d D . . . .
H27A_4 H -0.0127(2) 0.0483(2) 0.36379(18) 0.027 Uiso 1 1 calc DR U . . .
H27B_4 H 0.0303(3) 0.0394(2) 0.29716(15) 0.027 Uiso 1 1 calc DR U . . .
C28_4 C -0.1373(2) 0.0070(2) 0.28564(14) 0.0271(7) Uani 1 1 d D . . . .
H28A_4 H -0.1545(2) -0.0703(3) 0.27657(14) 0.033 Uiso 1 1 calc DR U . . .
H28B_4 H -0.1877(3) 0.0236(2) 0.31292(16) 0.033 Uiso 1 1 calc DR U . . .
C29_4 C -0.1528(2) 0.04141(19) 0.22240(13) 0.0240(6) Uani 1 1 d D . . . .
H29A_4 H -0.2302(3) 0.0094(2) 0.20241(14) 0.029 Uiso 1 1 calc DR U . . .
H29B_4 H -0.1104(3) 0.0155(2) 0.19266(16) 0.029 Uiso 1 1 calc DR U . . .
C30_4 C -0.11528(19) 0.16364(19) 0.23431(13) 0.0196(6) Uani 1 1 d D . . . .
H30A_4 H -0.12335(19) 0.1843(2) 0.19321(17) 0.024 Uiso 1 1 calc DR U . . .
H30B_4 H -0.1611(2) 0.1893(2) 0.26147(15) 0.024 Uiso 1 1 calc DR 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
Fe1 Fe2 2.3396(6) . ?
Fe1 O1 1.8487(19) . ?
Fe1 N1_1 1.8305(19) . ?
Fe1 N5_3 2.0081(18) . ?
Fe1 N5_4 2.029(2) . ?
Fe2 O1 1.8532(19) . ?
Fe2 N1_2 1.8438(19) . ?
Fe2 N5_3 2.044(2) . ?
Fe2 N5_4 2.0174(19) . ?
P1_1 N1_1 1.5398(18) . ?
P1_1 N2_1 1.6671(18) . ?
P1_1 N3_1 1.6826(19) . ?
P1_1 N4_1 1.6842(18) . ?
N2_1 C1_1 1.450(3) . ?
N2_1 C5_1 1.457(3) . ?
N3_1 C6_1 1.469(3) . ?
N3_1 C10_1 1.471(3) . ?
N4_1 C11_1 1.476(3) . ?
N4_1 C15_1 1.481(3) . ?
C1_1 H1A_1 0.974(3) . ?
C1_1 H1B_1 0.974(3) . ?
C1_1 C2_1 1.524(3) . ?
C2_1 H2A_1 0.974(3) . ?
C2_1 H2B_1 0.974(3) . ?
C2_1 C3_1 1.526(3) . ?
C3_1 H3A_1 0.974(3) . ?
C3_1 H3B_1 0.974(3) . ?
C3_1 C4_1 1.521(3) . ?
C4_1 H4A_1 0.974(3) . ?
C4_1 H4B_1 0.974(3) . ?
C4_1 C5_1 1.523(3) . ?
C5_1 H5A_1 0.974(3) . ?
C5_1 H5B_1 0.974(3) . ?
C6_1 H6A_1 0.974(3) . ?
C6_1 H6B_1 0.974(3) . ?
C6_1 C7_1 1.524(3) . ?
C7_1 H7A_1 0.974(3) . ?
C7_1 H7B_1 0.974(3) . ?
C7_1 C8_1 1.523(3) . ?
C8_1 H8A_1 0.974(3) . ?
C8_1 H8B_1 0.974(3) . ?
C8_1 C9_1 1.525(3) . ?
C9_1 H9A_1 0.974(3) . ?
C9_1 H9B_1 0.974(3) . ?
C9_1 C10_1 1.512(3) . ?
C10_1 H10A_1 0.974(3) . ?
C10_1 H10B_1 0.974(3) . ?
C11_1 H11A_1 0.974(3) . ?
C11_1 H11B_1 0.974(3) . ?
C11_1 C12_1 1.523(3) . ?
C12_1 H12A_1 0.974(3) . ?
C12_1 H12B_1 0.974(3) . ?
C12_1 C13_1 1.523(3) . ?
C13_1 H13A_1 0.974(3) . ?
C13_1 H13B_1 0.974(3) . ?
C13_1 C14_1 1.522(3) . ?
C14_1 H14A_1 0.974(3) . ?
C14_1 H14B_1 0.974(3) . ?
C14_1 C15_1 1.523(3) . ?
C15_1 H15A_1 0.974(3) . ?
C15_1 H15B_1 0.974(3) . ?
P1_2 N1_2 1.5391(18) . ?
P1_2 N2_2 1.6800(18) . ?
P1_2 N3_2 1.6730(18) . ?
P1_2 N4_2 1.6781(18) . ?
N2_2 C1_2 1.456(3) . ?
N2_2 C5_2 1.466(3) . ?
N3_2 C6_2 1.461(3) . ?
N3_2 C10_2 1.463(3) . ?
N4_2 C11_2 1.473(3) . ?
N4_2 C15_2 1.476(3) . ?
C1_2 H1A_2 0.974(3) . ?
C1_2 H1B_2 0.974(3) . ?
C1_2 C2_2 1.522(3) . ?
C2_2 H2A_2 0.974(3) . ?
C2_2 H2B_2 0.974(3) . ?
C2_2 C3_2 1.526(3) . ?
C3_2 H3A_2 0.974(3) . ?
C3_2 H3B_2 0.974(3) . ?
C3_2 C4_2 1.521(3) . ?
C4_2 H4A_2 0.974(3) . ?
C4_2 H4B_2 0.974(3) . ?
C4_2 C5_2 1.523(3) . ?
C5_2 H5A_2 0.974(3) . ?
C5_2 H5B_2 0.974(3) . ?
C6_2 H6A_2 0.974(3) . ?
C6_2 H6B_2 0.974(3) . ?
C6_2 C7_2 1.524(3) . ?
C7_2 H7A_2 0.974(3) . ?
C7_2 H7B_2 0.974(3) . ?
C7_2 C8_2 1.522(3) . ?
C8_2 H8A_2 0.974(3) . ?
C8_2 H8B_2 0.974(3) . ?
C8_2 C9_2 1.524(3) . ?
C9_2 H9A_2 0.974(3) . ?
C9_2 H9B_2 0.974(3) . ?
C9_2 C10_2 1.516(3) . ?
C10_2 H10A_2 0.974(3) . ?
C10_2 H10B_2 0.974(3) . ?
C11_2 H11A_2 0.974(3) . ?
C11_2 H11B_2 0.974(3) . ?
C11_2 C12_2 1.525(3) . ?
C12_2 H12A_2 0.974(3) . ?
C12_2 H12B_2 0.974(3) . ?
C12_2 C13_2 1.523(3) . ?
C13_2 H13A_2 0.974(3) . ?
C13_2 H13B_2 0.974(3) . ?
C13_2 C14_2 1.521(3) . ?
C14_2 H14A_2 0.974(3) . ?
C14_2 H14B_2 0.974(3) . ?
C14_2 C15_2 1.524(3) . ?
C15_2 H15A_2 0.974(3) . ?
C15_2 H15B_2 0.974(3) . ?
P2_3 N5_3 1.5445(18) . ?
P2_3 N6_3 1.6601(18) . ?
P2_3 N7_3 1.6785(17) . ?
P2_3 N8_3 1.6819(18) . ?
N6_3 C16_3 1.458(3) . ?
N6_3 C20_3 1.464(3) . ?
N7_3 C21_3 1.481(3) . ?
N7_3 C25_3 1.479(2) . ?
N8_3 C26_3 1.476(2) . ?
N8_3 C30_3 1.472(3) . ?
C16_3 H16A_3 0.974(3) . ?
C16_3 H16B_3 0.974(3) . ?
C16_3 C17_3 1.518(3) . ?
C17_3 H17A_3 0.974(3) . ?
C17_3 H17B_3 0.974(3) . ?
C17_3 C18_3 1.529(3) . ?
C18_3 H18A_3 0.974(3) . ?
C18_3 H18B_3 0.974(3) . ?
C18_3 C19_3 1.520(3) . ?
C19_3 H19A_3 0.974(3) . ?
C19_3 H19B_3 0.974(3) . ?
C19_3 C20_3 1.521(3) . ?
C20_3 H20A_3 0.974(3) . ?
C20_3 H20B_3 0.974(3) . ?
C21_3 H21A_3 0.974(3) . ?
C21_3 H21B_3 0.974(3) . ?
C21_3 C22_3 1.522(3) . ?
C22_3 H22A_3 0.974(3) . ?
C22_3 H22B_3 0.974(3) . ?
C22_3 C23_3 1.525(3) . ?
C23_3 H23A_3 0.974(3) . ?
C23_3 H23B_3 0.974(3) . ?
C23_3 C24_3 1.524(3) . ?
C24_3 H24A_3 0.974(3) . ?
C24_3 H24B_3 0.974(3) . ?
C24_3 C25_3 1.518(3) . ?
C25_3 H25A_3 0.974(3) . ?
C25_3 H25B_3 0.974(3) . ?
C26_3 H26A_3 0.974(3) . ?
C26_3 H26B_3 0.974(3) . ?
C26_3 C27_3 1.515(3) . ?
C27_3 H27A_3 0.974(3) . ?
C27_3 H27B_3 0.974(3) . ?
C27_3 C28_3 1.525(3) . ?
C28_3 H28A_3 0.974(3) . ?
C28_3 H28B_3 0.974(3) . ?
C28_3 C29_3 1.524(3) . ?
C29_3 H29A_3 0.974(3) . ?
C29_3 H29B_3 0.974(3) . ?
C29_3 C30_3 1.524(3) . ?
C30_3 H30A_3 0.974(3) . ?
C30_3 H30B_3 0.974(3) . ?
P2_4 N5_4 1.5506(18) . ?
P2_4 N6_4 1.6618(19) . ?
P2_4 N7_4 1.6724(18) . ?
P2_4 N8_4 1.6741(18) . ?
N6_4 C16_4 1.456(3) . ?
N6_4 C20_4 1.461(3) . ?
N7_4 C21_4 1.477(3) . ?
N7_4 C25_4 1.478(2) . ?
N8_4 C26_4 1.474(2) . ?
N8_4 C30_4 1.468(3) . ?
C16_4 H16A_4 0.974(3) . ?
C16_4 H16B_4 0.974(3) . ?
C16_4 C17_4 1.518(3) . ?
C17_4 H17A_4 0.974(3) . ?
C17_4 H17B_4 0.974(3) . ?
C17_4 C18_4 1.531(3) . ?
C18_4 H18A_4 0.974(3) . ?
C18_4 H18B_4 0.974(3) . ?
C18_4 C19_4 1.522(3) . ?
C19_4 H19A_4 0.974(3) . ?
C19_4 H19B_4 0.974(3) . ?
C19_4 C20_4 1.519(3) . ?
C20_4 H20A_4 0.974(3) . ?
C20_4 H20B_4 0.974(3) . ?
C21_4 H21A_4 0.974(3) . ?
C21_4 H21B_4 0.974(3) . ?
C21_4 C22_4 1.521(3) . ?
C22_4 H22A_4 0.974(3) . ?
C22_4 H22B_4 0.974(3) . ?
C22_4 C23_4 1.525(3) . ?
C23_4 H23A_4 0.974(3) . ?
C23_4 H23B_4 0.974(3) . ?
C23_4 C24_4 1.525(3) . ?
C24_4 H24A_4 0.974(3) . ?
C24_4 H24B_4 0.974(3) . ?
C24_4 C25_4 1.521(3) . ?
C25_4 H25A_4 0.974(3) . ?
C25_4 H25B_4 0.974(3) . ?
C26_4 H26A_4 0.974(3) . ?
C26_4 H26B_4 0.974(3) . ?
C26_4 C27_4 1.516(3) . ?
C27_4 H27A_4 0.974(3) . ?
C27_4 H27B_4 0.974(3) . ?
C27_4 C28_4 1.525(3) . ?
C28_4 H28A_4 0.974(3) . ?
C28_4 H28B_4 0.974(3) . ?
C28_4 C29_4 1.522(3) . ?
C29_4 H29A_4 0.974(3) . ?
C29_4 H29B_4 0.974(3) . ?
C29_4 C30_4 1.526(3) . ?
C30_4 H30A_4 0.974(3) . ?
C30_4 H30B_4 0.974(3) . ?

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
O1 Fe1 Fe2 50.89(6) . . ?
O1 Fe1 N5_3 88.70(8) . . ?
O1 Fe1 N5_4 88.50(8) . . ?
N1_1 Fe1 Fe2 177.33(7) . . ?
N1_1 Fe1 O1 130.92(9) . . ?
N1_1 Fe1 N5_3 121.93(9) . . ?
N1_1 Fe1 N5_4 126.15(9) . . ?
N5_3 Fe1 Fe2 55.45(6) . . ?
N5_3 Fe1 N5_4 87.77(9) . . ?
N5_4 Fe1 Fe2 54.45(6) . . ?
O1 Fe2 Fe1 50.72(6) . . ?
O1 Fe2 N5_3 87.50(8) . . ?
O1 Fe2 N5_4 88.72(8) . . ?
N1_2 Fe2 Fe1 177.67(7) . . ?
N1_2 Fe2 O1 127.08(9) . . ?
N1_2 Fe2 N5_3 126.46(9) . . ?
N1_2 Fe2 N5_4 126.91(9) . . ?
N5_3 Fe2 Fe1 54.02(5) . . ?
N5_4 Fe2 Fe1 54.90(6) . . ?
N5_4 Fe2 N5_3 87.10(8) . . ?
Fe1 O1 Fe2 78.40(7) . . ?
N1_1 P1_1 N2_1 109.09(11) . . ?
N1_1 P1_1 N3_1 112.85(11) . . ?
N1_1 P1_1 N4_1 120.36(11) . . ?
N2_1 P1_1 N3_1 110.80(10) . . ?
N2_1 P1_1 N4_1 102.83(10) . . ?
N3_1 P1_1 N4_1 100.20(10) . . ?
P1_1 N1_1 Fe1 141.43(14) . . ?
C1_1 N2_1 P1_1 122.23(15) . . ?
C1_1 N2_1 C5_1 113.31(18) . . ?
C5_1 N2_1 P1_1 124.46(16) . . ?
C6_1 N3_1 P1_1 122.12(16) . . ?
C6_1 N3_1 C10_1 112.04(18) . . ?
C10_1 N3_1 P1_1 115.85(15) . . ?
C11_1 N4_1 P1_1 116.19(15) . . ?
C11_1 N4_1 C15_1 110.41(18) . . ?
C15_1 N4_1 P1_1 114.77(15) . . ?
N2_1 C1_1 H1A_1 109.3 . . ?
N2_1 C1_1 H1B_1 109.3 . . ?
N2_1 C1_1 C2_1 111.40(19) . . ?
H1A_1 C1_1 H1B_1 108.0 . . ?
C2_1 C1_1 H1A_1 109.3 . . ?
C2_1 C1_1 H1B_1 109.3 . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 C3_1 110.6(2) . . ?
H2A_1 C2_1 H2B_1 108.1 . . ?
C3_1 C2_1 H2A_1 109.5 . . ?
C3_1 C2_1 H2B_1 109.5 . . ?
C2_1 C3_1 H3A_1 109.6 . . ?
C2_1 C3_1 H3B_1 109.6 . . ?
H3A_1 C3_1 H3B_1 108.1 . . ?
C4_1 C3_1 C2_1 110.5(2) . . ?
C4_1 C3_1 H3A_1 109.6 . . ?
C4_1 C3_1 H3B_1 109.6 . . ?
C3_1 C4_1 H4A_1 109.4 . . ?
C3_1 C4_1 H4B_1 109.4 . . ?
C3_1 C4_1 C5_1 111.1(2) . . ?
H4A_1 C4_1 H4B_1 108.0 . . ?
C5_1 C4_1 H4A_1 109.4 . . ?
C5_1 C4_1 H4B_1 109.4 . . ?
N2_1 C5_1 C4_1 110.80(19) . . ?
N2_1 C5_1 H5A_1 109.5 . . ?
N2_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 108.1 . . ?
N3_1 C6_1 H6A_1 109.5 . . ?
N3_1 C6_1 H6B_1 109.5 . . ?
N3_1 C6_1 C7_1 110.7(2) . . ?
H6A_1 C6_1 H6B_1 108.1 . . ?
C7_1 C6_1 H6A_1 109.5 . . ?
C7_1 C6_1 H6B_1 109.5 . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 108.0 . . ?
C8_1 C7_1 C6_1 110.9(2) . . ?
C8_1 C7_1 H7A_1 109.5 . . ?
C8_1 C7_1 H7B_1 109.5 . . ?
C7_1 C8_1 H8A_1 109.7 . . ?
C7_1 C8_1 H8B_1 109.7 . . ?
C7_1 C8_1 C9_1 109.9(2) . . ?
H8A_1 C8_1 H8B_1 108.2 . . ?
C9_1 C8_1 H8A_1 109.7 . . ?
C9_1 C8_1 H8B_1 109.7 . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 108.1 . . ?
C10_1 C9_1 C8_1 110.9(2) . . ?
C10_1 C9_1 H9A_1 109.5 . . ?
C10_1 C9_1 H9B_1 109.5 . . ?
N3_1 C10_1 C9_1 111.14(19) . . ?
N3_1 C10_1 H10A_1 109.4 . . ?
N3_1 C10_1 H10B_1 109.4 . . ?
C9_1 C10_1 H10A_1 109.4 . . ?
C9_1 C10_1 H10B_1 109.4 . . ?
H10A_1 C10_1 H10B_1 108.0 . . ?
N4_1 C11_1 H11A_1 109.5 . . ?
N4_1 C11_1 H11B_1 109.5 . . ?
N4_1 C11_1 C12_1 110.69(19) . . ?
H11A_1 C11_1 H11B_1 108.1 . . ?
C12_1 C11_1 H11A_1 109.5 . . ?
C12_1 C11_1 H11B_1 109.5 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 C13_1 110.8(2) . . ?
H12A_1 C12_1 H12B_1 108.1 . . ?
C13_1 C12_1 H12A_1 109.5 . . ?
C13_1 C12_1 H12B_1 109.5 . . ?
C12_1 C13_1 H13A_1 109.8 . . ?
C12_1 C13_1 H13B_1 109.8 . . ?
H13A_1 C13_1 H13B_1 108.2 . . ?
C14_1 C13_1 C12_1 109.4(2) . . ?
C14_1 C13_1 H13A_1 109.8 . . ?
C14_1 C13_1 H13B_1 109.8 . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 C15_1 110.8(2) . . ?
H14A_1 C14_1 H14B_1 108.1 . . ?
C15_1 C14_1 H14A_1 109.5 . . ?
C15_1 C14_1 H14B_1 109.5 . . ?
N4_1 C15_1 C14_1 110.64(19) . . ?
N4_1 C15_1 H15A_1 109.5 . . ?
N4_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 108.1 . . ?
N1_2 P1_2 N2_2 109.38(11) . . ?
N1_2 P1_2 N3_2 113.10(11) . . ?
N1_2 P1_2 N4_2 120.44(11) . . ?
N3_2 P1_2 N2_2 111.54(11) . . ?
N3_2 P1_2 N4_2 100.94(10) . . ?
N4_2 P1_2 N2_2 100.62(10) . . ?
P1_2 N1_2 Fe2 135.31(14) . . ?
C1_2 N2_2 P1_2 118.98(15) . . ?
C1_2 N2_2 C5_2 112.37(18) . . ?
C5_2 N2_2 P1_2 121.24(15) . . ?
C6_2 N3_2 P1_2 125.04(16) . . ?
C6_2 N3_2 C10_2 113.00(19) . . ?
C10_2 N3_2 P1_2 120.58(15) . . ?
C11_2 N4_2 P1_2 118.82(15) . . ?
C11_2 N4_2 C15_2 110.82(19) . . ?
C15_2 N4_2 P1_2 116.69(15) . . ?
N2_2 C1_2 H1A_2 109.3 . . ?
N2_2 C1_2 H1B_2 109.3 . . ?
N2_2 C1_2 C2_2 111.5(2) . . ?
H1A_2 C1_2 H1B_2 108.0 . . ?
C2_2 C1_2 H1A_2 109.3 . . ?
C2_2 C1_2 H1B_2 109.3 . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 C3_2 110.5(2) . . ?
H2A_2 C2_2 H2B_2 108.1 . . ?
C3_2 C2_2 H2A_2 109.5 . . ?
C3_2 C2_2 H2B_2 109.5 . . ?
C2_2 C3_2 H3A_2 109.6 . . ?
C2_2 C3_2 H3B_2 109.6 . . ?
H3A_2 C3_2 H3B_2 108.1 . . ?
C4_2 C3_2 C2_2 110.2(2) . . ?
C4_2 C3_2 H3A_2 109.6 . . ?
C4_2 C3_2 H3B_2 109.6 . . ?
C3_2 C4_2 H4A_2 109.4 . . ?
C3_2 C4_2 H4B_2 109.4 . . ?
C3_2 C4_2 C5_2 111.0(2) . . ?
H4A_2 C4_2 H4B_2 108.0 . . ?
C5_2 C4_2 H4A_2 109.4 . . ?
C5_2 C4_2 H4B_2 109.4 . . ?
N2_2 C5_2 C4_2 110.6(2) . . ?
N2_2 C5_2 H5A_2 109.5 . . ?
N2_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 108.1 . . ?
N3_2 C6_2 H6A_2 109.4 . . ?
N3_2 C6_2 H6B_2 109.4 . . ?
N3_2 C6_2 C7_2 111.1(2) . . ?
H6A_2 C6_2 H6B_2 108.0 . . ?
C7_2 C6_2 H6A_2 109.4 . . ?
C7_2 C6_2 H6B_2 109.4 . . ?
C6_2 C7_2 H7A_2 109.3 . . ?
C6_2 C7_2 H7B_2 109.3 . . ?
H7A_2 C7_2 H7B_2 108.0 . . ?
C8_2 C7_2 C6_2 111.5(2) . . ?
C8_2 C7_2 H7A_2 109.3 . . ?
C8_2 C7_2 H7B_2 109.3 . . ?
C7_2 C8_2 H8A_2 109.6 . . ?
C7_2 C8_2 H8B_2 109.6 . . ?
C7_2 C8_2 C9_2 110.3(2) . . ?
H8A_2 C8_2 H8B_2 108.1 . . ?
C9_2 C8_2 H8A_2 109.6 . . ?
C9_2 C8_2 H8B_2 109.6 . . ?
C8_2 C9_2 H9A_2 109.6 . . ?
C8_2 C9_2 H9B_2 109.6 . . ?
H9A_2 C9_2 H9B_2 108.1 . . ?
C10_2 C9_2 C8_2 110.5(2) . . ?
C10_2 C9_2 H9A_2 109.6 . . ?
C10_2 C9_2 H9B_2 109.6 . . ?
N3_2 C10_2 C9_2 111.02(19) . . ?
N3_2 C10_2 H10A_2 109.4 . . ?
N3_2 C10_2 H10B_2 109.4 . . ?
C9_2 C10_2 H10A_2 109.4 . . ?
C9_2 C10_2 H10B_2 109.4 . . ?
H10A_2 C10_2 H10B_2 108.0 . . ?
N4_2 C11_2 H11A_2 109.7 . . ?
N4_2 C11_2 H11B_2 109.7 . . ?
N4_2 C11_2 C12_2 109.85(19) . . ?
H11A_2 C11_2 H11B_2 108.2 . . ?
C12_2 C11_2 H11A_2 109.7 . . ?
C12_2 C11_2 H11B_2 109.7 . . ?
C11_2 C12_2 H12A_2 109.4 . . ?
C11_2 C12_2 H12B_2 109.4 . . ?
H12A_2 C12_2 H12B_2 108.0 . . ?
C13_2 C12_2 C11_2 111.2(2) . . ?
C13_2 C12_2 H12A_2 109.4 . . ?
C13_2 C12_2 H12B_2 109.4 . . ?
C12_2 C13_2 H13A_2 109.6 . . ?
C12_2 C13_2 H13B_2 109.6 . . ?
H13A_2 C13_2 H13B_2 108.1 . . ?
C14_2 C13_2 C12_2 110.1(2) . . ?
C14_2 C13_2 H13A_2 109.6 . . ?
C14_2 C13_2 H13B_2 109.6 . . ?
C13_2 C14_2 H14A_2 109.6 . . ?
C13_2 C14_2 H14B_2 109.6 . . ?
C13_2 C14_2 C15_2 110.5(2) . . ?
H14A_2 C14_2 H14B_2 108.1 . . ?
C15_2 C14_2 H14A_2 109.6 . . ?
C15_2 C14_2 H14B_2 109.6 . . ?
N4_2 C15_2 C14_2 109.5(2) . . ?
N4_2 C15_2 H15A_2 109.8 . . ?
N4_2 C15_2 H15B_2 109.8 . . ?
C14_2 C15_2 H15A_2 109.8 . . ?
C14_2 C15_2 H15B_2 109.8 . . ?
H15A_2 C15_2 H15B_2 108.2 . . ?
N5_3 P2_3 N6_3 112.46(11) . . ?
N5_3 P2_3 N7_3 117.75(11) . . ?
N5_3 P2_3 N8_3 112.58(10) . . ?
N6_3 P2_3 N7_3 102.93(10) . . ?
N6_3 P2_3 N8_3 109.31(10) . . ?
N7_3 P2_3 N8_3 100.76(9) . . ?
Fe1 N5_3 Fe2 70.53(6) . . ?
P2_3 N5_3 Fe1 148.10(13) . . ?
P2_3 N5_3 Fe2 135.71(12) . . ?
C16_3 N6_3 P2_3 124.07(15) . . ?
C16_3 N6_3 C20_3 112.33(18) . . ?
C20_3 N6_3 P2_3 123.60(15) . . ?
C21_3 N7_3 P2_3 116.07(14) . . ?
C25_3 N7_3 P2_3 115.31(14) . . ?
C25_3 N7_3 C21_3 110.56(18) . . ?
C26_3 N8_3 P2_3 114.71(14) . . ?
C30_3 N8_3 P2_3 121.23(14) . . ?
C30_3 N8_3 C26_3 111.33(17) . . ?
N6_3 C16_3 H16A_3 109.5 . . ?
N6_3 C16_3 H16B_3 109.5 . . ?
N6_3 C16_3 C17_3 110.52(19) . . ?
H16A_3 C16_3 H16B_3 108.1 . . ?
C17_3 C16_3 H16A_3 109.5 . . ?
C17_3 C16_3 H16B_3 109.5 . . ?
C16_3 C17_3 H17A_3 109.4 . . ?
C16_3 C17_3 H17B_3 109.4 . . ?
C16_3 C17_3 C18_3 111.2(2) . . ?
H17A_3 C17_3 H17B_3 108.0 . . ?
C18_3 C17_3 H17A_3 109.4 . . ?
C18_3 C17_3 H17B_3 109.4 . . ?
C17_3 C18_3 H18A_3 109.5 . . ?
C17_3 C18_3 H18B_3 109.5 . . ?
H18A_3 C18_3 H18B_3 108.1 . . ?
C19_3 C18_3 C17_3 110.8(2) . . ?
C19_3 C18_3 H18A_3 109.5 . . ?
C19_3 C18_3 H18B_3 109.5 . . ?
C18_3 C19_3 H19A_3 109.6 . . ?
C18_3 C19_3 H19B_3 109.6 . . ?
C18_3 C19_3 C20_3 110.5(2) . . ?
H19A_3 C19_3 H19B_3 108.1 . . ?
C20_3 C19_3 H19A_3 109.6 . . ?
C20_3 C19_3 H19B_3 109.6 . . ?
N6_3 C20_3 C19_3 110.82(19) . . ?
N6_3 C20_3 H20A_3 109.5 . . ?
N6_3 C20_3 H20B_3 109.5 . . ?
C19_3 C20_3 H20A_3 109.5 . . ?
C19_3 C20_3 H20B_3 109.5 . . ?
H20A_3 C20_3 H20B_3 108.1 . . ?
N7_3 C21_3 H21A_3 109.9 . . ?
N7_3 C21_3 H21B_3 109.9 . . ?
N7_3 C21_3 C22_3 108.94(19) . . ?
H21A_3 C21_3 H21B_3 108.3 . . ?
C22_3 C21_3 H21A_3 109.9 . . ?
C22_3 C21_3 H21B_3 109.9 . . ?
C21_3 C22_3 H22A_3 109.5 . . ?
C21_3 C22_3 H22B_3 109.5 . . ?
C21_3 C22_3 C23_3 110.5(2) . . ?
H22A_3 C22_3 H22B_3 108.1 . . ?
C23_3 C22_3 H22A_3 109.5 . . ?
C23_3 C22_3 H22B_3 109.5 . . ?
C22_3 C23_3 H23A_3 109.7 . . ?
C22_3 C23_3 H23B_3 109.7 . . ?
H23A_3 C23_3 H23B_3 108.2 . . ?
C24_3 C23_3 C22_3 109.9(2) . . ?
C24_3 C23_3 H23A_3 109.7 . . ?
C24_3 C23_3 H23B_3 109.7 . . ?
C23_3 C24_3 H24A_3 109.3 . . ?
C23_3 C24_3 H24B_3 109.3 . . ?
H24A_3 C24_3 H24B_3 108.0 . . ?
C25_3 C24_3 C23_3 111.4(2) . . ?
C25_3 C24_3 H24A_3 109.3 . . ?
C25_3 C24_3 H24B_3 109.3 . . ?
N7_3 C25_3 C24_3 110.13(19) . . ?
N7_3 C25_3 H25A_3 109.6 . . ?
N7_3 C25_3 H25B_3 109.6 . . ?
C24_3 C25_3 H25A_3 109.6 . . ?
C24_3 C25_3 H25B_3 109.6 . . ?
H25A_3 C25_3 H25B_3 108.1 . . ?
N8_3 C26_3 H26A_3 109.4 . . ?
N8_3 C26_3 H26B_3 109.4 . . ?
N8_3 C26_3 C27_3 111.33(18) . . ?
H26A_3 C26_3 H26B_3 108.0 . . ?
C27_3 C26_3 H26A_3 109.4 . . ?
C27_3 C26_3 H26B_3 109.4 . . ?
C26_3 C27_3 H27A_3 109.3 . . ?
C26_3 C27_3 H27B_3 109.3 . . ?
C26_3 C27_3 C28_3 111.40(19) . . ?
H27A_3 C27_3 H27B_3 108.0 . . ?
C28_3 C27_3 H27A_3 109.3 . . ?
C28_3 C27_3 H27B_3 109.3 . . ?
C27_3 C28_3 H28A_3 109.8 . . ?
C27_3 C28_3 H28B_3 109.8 . . ?
H28A_3 C28_3 H28B_3 108.2 . . ?
C29_3 C28_3 C27_3 109.52(19) . . ?
C29_3 C28_3 H28A_3 109.8 . . ?
C29_3 C28_3 H28B_3 109.8 . . ?
C28_3 C29_3 H29A_3 109.7 . . ?
C28_3 C29_3 H29B_3 109.7 . . ?
H29A_3 C29_3 H29B_3 108.2 . . ?
C30_3 C29_3 C28_3 109.86(19) . . ?
C30_3 C29_3 H29A_3 109.7 . . ?
C30_3 C29_3 H29B_3 109.7 . . ?
N8_3 C30_3 C29_3 110.67(18) . . ?
N8_3 C30_3 H30A_3 109.5 . . ?
N8_3 C30_3 H30B_3 109.5 . . ?
C29_3 C30_3 H30A_3 109.5 . . ?
C29_3 C30_3 H30B_3 109.5 . . ?
H30A_3 C30_3 H30B_3 108.1 . . ?
N5_4 P2_4 N6_4 110.42(11) . . ?
N5_4 P2_4 N7_4 119.63(11) . . ?
N5_4 P2_4 N8_4 112.31(10) . . ?
N6_4 P2_4 N7_4 102.49(10) . . ?
N6_4 P2_4 N8_4 109.40(11) . . ?
N7_4 P2_4 N8_4 101.73(10) . . ?
Fe2 N5_4 Fe1 70.65(6) . . ?
P2_4 N5_4 Fe1 131.41(12) . . ?
P2_4 N5_4 Fe2 136.60(12) . . ?
C16_4 N6_4 P2_4 123.76(16) . . ?
C16_4 N6_4 C20_4 113.37(19) . . ?
C20_4 N6_4 P2_4 122.85(16) . . ?
C21_4 N7_4 P2_4 117.74(14) . . ?
C21_4 N7_4 C25_4 110.73(18) . . ?
C25_4 N7_4 P2_4 117.40(15) . . ?
C26_4 N8_4 P2_4 115.90(15) . . ?
C30_4 N8_4 P2_4 124.27(15) . . ?
C30_4 N8_4 C26_4 111.36(18) . . ?
N6_4 C16_4 H16A_4 109.6 . . ?
N6_4 C16_4 H16B_4 109.6 . . ?
N6_4 C16_4 C17_4 110.2(2) . . ?
H16A_4 C16_4 H16B_4 108.1 . . ?
C17_4 C16_4 H16A_4 109.6 . . ?
C17_4 C16_4 H16B_4 109.6 . . ?
C16_4 C17_4 H17A_4 109.4 . . ?
C16_4 C17_4 H17B_4 109.4 . . ?
C16_4 C17_4 C18_4 111.0(2) . . ?
H17A_4 C17_4 H17B_4 108.0 . . ?
C18_4 C17_4 H17A_4 109.4 . . ?
C18_4 C17_4 H17B_4 109.4 . . ?
C17_4 C18_4 H18A_4 109.6 . . ?
C17_4 C18_4 H18B_4 109.6 . . ?
H18A_4 C18_4 H18B_4 108.1 . . ?
C19_4 C18_4 C17_4 110.4(2) . . ?
C19_4 C18_4 H18A_4 109.6 . . ?
C19_4 C18_4 H18B_4 109.6 . . ?
C18_4 C19_4 H19A_4 109.6 . . ?
C18_4 C19_4 H19B_4 109.6 . . ?
H19A_4 C19_4 H19B_4 108.2 . . ?
C20_4 C19_4 C18_4 110.1(2) . . ?
C20_4 C19_4 H19A_4 109.6 . . ?
C20_4 C19_4 H19B_4 109.6 . . ?
N6_4 C20_4 C19_4 111.2(2) . . ?
N6_4 C20_4 H20A_4 109.4 . . ?
N6_4 C20_4 H20B_4 109.4 . . ?
C19_4 C20_4 H20A_4 109.4 . . ?
C19_4 C20_4 H20B_4 109.4 . . ?
H20A_4 C20_4 H20B_4 108.0 . . ?
N7_4 C21_4 H21A_4 109.7 . . ?
N7_4 C21_4 H21B_4 109.7 . . ?
N7_4 C21_4 C22_4 109.85(18) . . ?
H21A_4 C21_4 H21B_4 108.2 . . ?
C22_4 C21_4 H21A_4 109.7 . . ?
C22_4 C21_4 H21B_4 109.7 . . ?
C21_4 C22_4 H22A_4 109.4 . . ?
C21_4 C22_4 H22B_4 109.4 . . ?
C21_4 C22_4 C23_4 111.30(19) . . ?
H22A_4 C22_4 H22B_4 108.0 . . ?
C23_4 C22_4 H22A_4 109.4 . . ?
C23_4 C22_4 H22B_4 109.4 . . ?
C22_4 C23_4 H23A_4 109.7 . . ?
C22_4 C23_4 H23B_4 109.7 . . ?
H23A_4 C23_4 H23B_4 108.2 . . ?
C24_4 C23_4 C22_4 109.89(19) . . ?
C24_4 C23_4 H23A_4 109.7 . . ?
C24_4 C23_4 H23B_4 109.7 . . ?
C23_4 C24_4 H24A_4 109.5 . . ?
C23_4 C24_4 H24B_4 109.5 . . ?
H24A_4 C24_4 H24B_4 108.1 . . ?
C25_4 C24_4 C23_4 110.79(19) . . ?
C25_4 C24_4 H24A_4 109.5 . . ?
C25_4 C24_4 H24B_4 109.5 . . ?
N7_4 C25_4 C24_4 109.89(18) . . ?
N7_4 C25_4 H25A_4 109.7 . . ?
N7_4 C25_4 H25B_4 109.7 . . ?
C24_4 C25_4 H25A_4 109.7 . . ?
C24_4 C25_4 H25B_4 109.7 . . ?
H25A_4 C25_4 H25B_4 108.2 . . ?
N8_4 C26_4 H26A_4 109.6 . . ?
N8_4 C26_4 H26B_4 109.6 . . ?
N8_4 C26_4 C27_4 110.49(19) . . ?
H26A_4 C26_4 H26B_4 108.1 . . ?
C27_4 C26_4 H26A_4 109.6 . . ?
C27_4 C26_4 H26B_4 109.6 . . ?
C26_4 C27_4 H27A_4 109.4 . . ?
C26_4 C27_4 H27B_4 109.4 . . ?
C26_4 C27_4 C28_4 111.3(2) . . ?
H27A_4 C27_4 H27B_4 108.0 . . ?
C28_4 C27_4 H27A_4 109.4 . . ?
C28_4 C27_4 H27B_4 109.4 . . ?
C27_4 C28_4 H28A_4 109.5 . . ?
C27_4 C28_4 H28B_4 109.5 . . ?
H28A_4 C28_4 H28B_4 108.1 . . ?
C29_4 C28_4 C27_4 110.6(2) . . ?
C29_4 C28_4 H28A_4 109.5 . . ?
C29_4 C28_4 H28B_4 109.5 . . ?
C28_4 C29_4 H29A_4 109.5 . . ?
C28_4 C29_4 H29B_4 109.5 . . ?
C28_4 C29_4 C30_4 110.8(2) . . ?
H29A_4 C29_4 H29B_4 108.1 . . ?
C30_4 C29_4 H29A_4 109.5 . . ?
C30_4 C29_4 H29B_4 109.5 . . ?
N8_4 C30_4 C29_4 109.89(19) . . ?
N8_4 C30_4 H30A_4 109.7 . . ?
N8_4 C30_4 H30B_4 109.7 . . ?
C29_4 C30_4 H30A_4 109.7 . . ?
C29_4 C30_4 H30B_4 109.7 . . ?
H30A_4 C30_4 H30B_4 108.2 . . ?

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
O1 Fe1 N1_1 P1_1 -16.2(3) . . . . ?
O1 Fe2 N1_2 P1_2 19.5(3) . . . . ?
P1_1 N2_1 C1_1 C2_1 122.5(2) . . . . ?
P1_1 N2_1 C5_1 C4_1 -122.8(2) . . . . ?
P1_1 N3_1 C6_1 C7_1 -158.23(19) . . . . ?
P1_1 N3_1 C10_1 C9_1 155.48(18) . . . . ?
P1_1 N4_1 C11_1 C12_1 167.60(17) . . . . ?
P1_1 N4_1 C15_1 C14_1 -166.84(18) . . . . ?
N1_1 Fe1 O1 Fe2 -177.43(10) . . . . ?
N1_1 P1_1 N2_1 C1_1 4.8(2) . . . . ?
N1_1 P1_1 N2_1 C5_1 -175.1(2) . . . . ?
N1_1 P1_1 N3_1 C6_1 177.7(2) . . . . ?
N1_1 P1_1 N3_1 C10_1 -39.5(2) . . . . ?
N1_1 P1_1 N4_1 C11_1 68.5(2) . . . . ?
N1_1 P1_1 N4_1 C15_1 -62.5(2) . . . . ?
N2_1 P1_1 N1_1 Fe1 180.0(2) . . . . ?
N2_1 P1_1 N3_1 C6_1 -59.6(2) . . . . ?
N2_1 P1_1 N3_1 C10_1 83.2(2) . . . . ?
N2_1 P1_1 N4_1 C11_1 -53.02(19) . . . . ?
N2_1 P1_1 N4_1 C15_1 176.07(17) . . . . ?
N2_1 C1_1 C2_1 C3_1 54.9(3) . . . . ?
N3_1 P1_1 N1_1 Fe1 -56.4(3) . . . . ?
N3_1 P1_1 N2_1 C1_1 -120.0(2) . . . . ?
N3_1 P1_1 N2_1 C5_1 60.0(2) . . . . ?
N3_1 P1_1 N4_1 C11_1 -167.30(18) . . . . ?
N3_1 P1_1 N4_1 C15_1 61.79(19) . . . . ?
N3_1 C6_1 C7_1 C8_1 -56.1(3) . . . . ?
N4_1 P1_1 N1_1 Fe1 61.6(3) . . . . ?
N4_1 P1_1 N2_1 C1_1 133.7(2) . . . . ?
N4_1 P1_1 N2_1 C5_1 -46.3(2) . . . . ?
N4_1 P1_1 N3_1 C6_1 48.4(2) . . . . ?
N4_1 P1_1 N3_1 C10_1 -168.78(18) . . . . ?
N4_1 C11_1 C12_1 C13_1 57.7(3) . . . . ?
C1_1 N2_1 C5_1 C4_1 57.3(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -53.4(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 53.8(3) . . . . ?
C3_1 C4_1 C5_1 N2_1 -55.0(3) . . . . ?
C5_1 N2_1 C1_1 C2_1 -57.5(3) . . . . ?
C6_1 N3_1 C10_1 C9_1 -58.0(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 54.6(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 -54.7(3) . . . . ?
C8_1 C9_1 C10_1 N3_1 56.3(3) . . . . ?
C10_1 N3_1 C6_1 C7_1 57.7(3) . . . . ?
C11_1 N4_1 C15_1 C14_1 59.5(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 -55.1(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 55.2(3) . . . . ?
C13_1 C14_1 C15_1 N4_1 -57.8(3) . . . . ?
C15_1 N4_1 C11_1 C12_1 -59.5(3) . . . . ?
P1_2 N2_2 C1_2 C2_2 -151.63(19) . . . . ?
P1_2 N2_2 C5_2 C4_2 152.4(2) . . . . ?
P1_2 N3_2 C6_2 C7_2 -137.2(2) . . . . ?
P1_2 N3_2 C10_2 C9_2 134.8(2) . . . . ?
P1_2 N4_2 C11_2 C12_2 159.82(18) . . . . ?
P1_2 N4_2 C15_2 C14_2 -157.8(2) . . . . ?
N1_2 Fe2 O1 Fe1 179.05(9) . . . . ?
N1_2 P1_2 N2_2 C1_2 31.9(2) . . . . ?
N1_2 P1_2 N2_2 C5_2 179.5(2) . . . . ?
N1_2 P1_2 N3_2 C6_2 175.7(2) . . . . ?
N1_2 P1_2 N3_2 C10_2 -18.6(2) . . . . ?
N1_2 P1_2 N4_2 C11_2 67.9(2) . . . . ?
N1_2 P1_2 N4_2 C15_2 -69.1(2) . . . . ?
N2_2 P1_2 N1_2 Fe2 177.39(17) . . . . ?
N2_2 P1_2 N3_2 C6_2 -60.5(3) . . . . ?
N2_2 P1_2 N3_2 C10_2 105.2(2) . . . . ?
N2_2 P1_2 N4_2 C11_2 -52.3(2) . . . . ?
N2_2 P1_2 N4_2 C15_2 170.8(2) . . . . ?
N2_2 C1_2 C2_2 C3_2 -55.5(3) . . . . ?
N3_2 P1_2 N1_2 Fe2 -57.6(2) . . . . ?
N3_2 P1_2 N2_2 C1_2 -94.0(2) . . . . ?
N3_2 P1_2 N2_2 C5_2 53.6(2) . . . . ?
N3_2 P1_2 N4_2 C11_2 -166.88(19) . . . . ?
N3_2 P1_2 N4_2 C15_2 56.2(2) . . . . ?
N3_2 C6_2 C7_2 C8_2 -53.7(4) . . . . ?
N4_2 P1_2 N1_2 Fe2 61.7(2) . . . . ?
N4_2 P1_2 N2_2 C1_2 159.66(19) . . . . ?
N4_2 P1_2 N2_2 C5_2 -52.7(2) . . . . ?
N4_2 P1_2 N3_2 C6_2 45.7(2) . . . . ?
N4_2 P1_2 N3_2 C10_2 -148.68(19) . . . . ?
N4_2 C11_2 C12_2 C13_2 56.6(3) . . . . ?
C1_2 N2_2 C5_2 C4_2 -58.0(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 53.8(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -54.5(3) . . . . ?
C3_2 C4_2 C5_2 N2_2 56.1(3) . . . . ?
C5_2 N2_2 C1_2 C2_2 58.0(3) . . . . ?
C6_2 N3_2 C10_2 C9_2 -58.0(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 53.3(4) . . . . ?
C7_2 C8_2 C9_2 C10_2 -54.6(4) . . . . ?
C8_2 C9_2 C10_2 N3_2 56.6(3) . . . . ?
C10_2 N3_2 C6_2 C7_2 56.2(3) . . . . ?
C11_2 N4_2 C15_2 C14_2 62.0(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 -53.7(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 54.5(3) . . . . ?
C13_2 C14_2 C15_2 N4_2 -58.5(3) . . . . ?
C15_2 N4_2 C11_2 C12_2 -60.9(3) . . . . ?
P2_3 N6_3 C16_3 C17_3 -121.8(2) . . . . ?
P2_3 N6_3 C20_3 C19_3 121.1(2) . . . . ?
P2_3 N7_3 C21_3 C22_3 163.65(19) . . . . ?
P2_3 N7_3 C25_3 C24_3 -164.93(18) . . . . ?
P2_3 N8_3 C26_3 C27_3 -160.46(17) . . . . ?
P2_3 N8_3 C30_3 C29_3 161.18(17) . . . . ?
N5_3 Fe1 O1 Fe2 -44.55(8) . . . . ?
N5_3 Fe1 N1_1 P1_1 -136.5(2) . . . . ?
N5_3 Fe2 O1 Fe1 43.61(7) . . . . ?
N5_3 Fe2 N1_2 P1_2 138.91(18) . . . . ?
N5_3 P2_3 N6_3 C16_3 -2.2(2) . . . . ?
N5_3 P2_3 N6_3 C20_3 176.99(19) . . . . ?
N5_3 P2_3 N7_3 C21_3 63.5(2) . . . . ?
N5_3 P2_3 N7_3 C25_3 -68.0(2) . . . . ?
N5_3 P2_3 N8_3 C26_3 52.7(2) . . . . ?
N5_3 P2_3 N8_3 C30_3 -168.91(18) . . . . ?
N6_3 P2_3 N5_3 Fe1 66.3(3) . . . . ?
N6_3 P2_3 N5_3 Fe2 -71.7(2) . . . . ?
N6_3 P2_3 N7_3 C21_3 -172.15(18) . . . . ?
N6_3 P2_3 N7_3 C25_3 56.27(19) . . . . ?
N6_3 P2_3 N8_3 C26_3 -73.01(19) . . . . ?
N6_3 P2_3 N8_3 C30_3 65.4(2) . . . . ?
N6_3 C16_3 C17_3 C18_3 -55.2(3) . . . . ?
N7_3 P2_3 N5_3 Fe1 -174.3(2) . . . . ?
N7_3 P2_3 N5_3 Fe2 47.7(2) . . . . ?
N7_3 P2_3 N6_3 C16_3 -129.9(2) . . . . ?
N7_3 P2_3 N6_3 C20_3 49.3(2) . . . . ?
N7_3 P2_3 N8_3 C26_3 179.05(17) . . . . ?
N7_3 P2_3 N8_3 C30_3 -42.6(2) . . . . ?
N7_3 C21_3 C22_3 C23_3 59.6(3) . . . . ?
N8_3 P2_3 N5_3 Fe1 -57.7(3) . . . . ?
N8_3 P2_3 N5_3 Fe2 164.25(15) . . . . ?
N8_3 P2_3 N6_3 C16_3 123.6(2) . . . . ?
N8_3 P2_3 N6_3 C20_3 -57.2(2) . . . . ?
N8_3 P2_3 N7_3 C21_3 -59.3(2) . . . . ?
N8_3 P2_3 N7_3 C25_3 169.15(17) . . . . ?
N8_3 C26_3 C27_3 C28_3 -55.1(3) . . . . ?
C16_3 N6_3 C20_3 C19_3 -59.6(3) . . . . ?
C16_3 C17_3 C18_3 C19_3 52.9(3) . . . . ?
C17_3 C18_3 C19_3 C20_3 -53.0(3) . . . . ?
C18_3 C19_3 C20_3 N6_3 56.0(3) . . . . ?
C20_3 N6_3 C16_3 C17_3 59.0(3) . . . . ?
C21_3 N7_3 C25_3 C24_3 60.9(3) . . . . ?
C21_3 C22_3 C23_3 C24_3 -55.0(3) . . . . ?
C22_3 C23_3 C24_3 C25_3 53.2(3) . . . . ?
C23_3 C24_3 C25_3 N7_3 -56.1(3) . . . . ?
C25_3 N7_3 C21_3 C22_3 -62.6(3) . . . . ?
C26_3 N8_3 C30_3 C29_3 -59.2(3) . . . . ?
C26_3 C27_3 C28_3 C29_3 54.7(3) . . . . ?
C27_3 C28_3 C29_3 C30_3 -56.2(3) . . . . ?
C28_3 C29_3 C30_3 N8_3 58.9(3) . . . . ?
C30_3 N8_3 C26_3 C27_3 57.1(3) . . . . ?
P2_4 N6_4 C16_4 C17_4 -120.4(2) . . . . ?
P2_4 N6_4 C20_4 C19_4 119.9(2) . . . . ?
P2_4 N7_4 C21_4 C22_4 160.16(17) . . . . ?
P2_4 N7_4 C25_4 C24_4 -159.39(18) . . . . ?
P2_4 N8_4 C26_4 C27_4 -150.31(18) . . . . ?
P2_4 N8_4 C30_4 C29_4 152.63(19) . . . . ?
N5_4 Fe1 O1 Fe2 43.25(8) . . . . ?
N5_4 Fe1 N1_1 P1_1 110.0(2) . . . . ?
N5_4 Fe2 O1 Fe1 -43.55(8) . . . . ?
N5_4 Fe2 N1_2 P1_2 -102.6(2) . . . . ?
N5_4 P2_4 N6_4 C16_4 -2.8(2) . . . . ?
N5_4 P2_4 N6_4 C20_4 179.1(2) . . . . ?
N5_4 P2_4 N7_4 C21_4 61.1(2) . . . . ?
N5_4 P2_4 N7_4 C25_4 -75.2(2) . . . . ?
N5_4 P2_4 N8_4 C26_4 51.0(2) . . . . ?
N5_4 P2_4 N8_4 C30_4 -163.8(2) . . . . ?
N6_4 P2_4 N5_4 Fe1 -115.30(16) . . . . ?
N6_4 P2_4 N5_4 Fe2 137.86(17) . . . . ?
N6_4 P2_4 N7_4 C21_4 -176.39(18) . . . . ?
N6_4 P2_4 N7_4 C25_4 47.3(2) . . . . ?
N6_4 P2_4 N8_4 C26_4 -72.0(2) . . . . ?
N6_4 P2_4 N8_4 C30_4 73.2(2) . . . . ?
N6_4 C16_4 C17_4 C18_4 -55.4(3) . . . . ?
N7_4 P2_4 N5_4 Fe1 3.2(2) . . . . ?
N7_4 P2_4 N5_4 Fe2 -103.64(18) . . . . ?
N7_4 P2_4 N6_4 C16_4 -131.3(2) . . . . ?
N7_4 P2_4 N6_4 C20_4 50.6(2) . . . . ?
N7_4 P2_4 N8_4 C26_4 -179.88(18) . . . . ?
N7_4 P2_4 N8_4 C30_4 -34.7(2) . . . . ?
N7_4 C21_4 C22_4 C23_4 57.1(3) . . . . ?
N8_4 P2_4 N5_4 Fe1 122.29(16) . . . . ?
N8_4 P2_4 N5_4 Fe2 15.5(2) . . . . ?
N8_4 P2_4 N6_4 C16_4 121.3(2) . . . . ?
N8_4 P2_4 N6_4 C20_4 -56.8(2) . . . . ?
N8_4 P2_4 N7_4 C21_4 -63.2(2) . . . . ?
N8_4 P2_4 N7_4 C25_4 160.48(18) . . . . ?
N8_4 C26_4 C27_4 C28_4 -55.6(3) . . . . ?
C16_4 N6_4 C20_4 C19_4 -58.3(3) . . . . ?
C16_4 C17_4 C18_4 C19_4 54.7(3) . . . . ?
C17_4 C18_4 C19_4 C20_4 -54.2(3) . . . . ?
C18_4 C19_4 C20_4 N6_4 55.5(3) . . . . ?
C20_4 N6_4 C16_4 C17_4 57.8(3) . . . . ?
C21_4 N7_4 C25_4 C24_4 61.4(3) . . . . ?
C21_4 C22_4 C23_4 C24_4 -53.8(3) . . . . ?
C22_4 C23_4 C24_4 C25_4 54.1(3) . . . . ?
C23_4 C24_4 C25_4 N7_4 -58.0(3) . . . . ?
C25_4 N7_4 C21_4 C22_4 -60.8(3) . . . . ?
C26_4 N8_4 C30_4 C29_4 -60.9(3) . . . . ?
C26_4 C27_4 C28_4 C29_4 52.6(3) . . . . ?
C27_4 C28_4 C29_4 C30_4 -53.4(3) . . . . ?
C28_4 C29_4 C30_4 N8_4 57.4(3) . . . . ?
C30_4 N8_4 C26_4 C27_4 60.1(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone'
_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_mo_a867_0m
_database_code_depnum_ccdc_archive 'CCDC 2077659'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.10.28 svn.r5b043f8a for OlexSys, GUI svn.r6176)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
quintana@gatech.edu
njiang48@gatech.edu
_chemical_name_common            ?
_chemical_name_systematic        C60H120Fe2N16P4Se2
_chemical_formula_moiety         'C60 H120 Fe2 N16 P4 Se2'
_chemical_formula_sum            'C60 H120 Fe2 N16 P4 Se2'
_chemical_formula_weight         1459.21
_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'
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'
Se Se -0.0929 2.2259 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.073(3)
_cell_length_b                   9.9415(9)
_cell_length_c                   27.859(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.714(3)
_cell_angle_gamma                90
_cell_volume                     7015.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.247
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1245 before and 0.0791 after correction.
The Ratio of minimum to maximum transmission is 0.7591.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3088
_exptl_crystal_preparation       N.A.
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47790
_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         27.505
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6020
_reflns_number_total             8028
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.118
_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     379
_refine_ls_number_reflns         8028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.062
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C15(H15A,H15B), C10(H10A,H10B), C5(H5A,H5B), C11(H11A,H11B),
 C20(H20A,H20B), C16(H16A,H16B), C2(H2A,H2B), C25(H25A,H25B), C9(H9A,H9B),
 C7(H7A,H7B), C6(H6A,H6B), C17(H17A,H17B), C19(H19A,H19B), C18(H18A,H18B),
 C4(H4A,H4B), C30(H30A,H30B), C29(H29A,H29B), C8(H8A,H8B), C14(H14A,H14B),
 C3(H3A,H3B), C12(H12A,H12B), C26(H26A,H26B), C28(H28A,H28B), C24(H24A,H24B),
 C13(H13A,H13B), C21(H21A,H21B), C23(H23A,H23B), C22(H22A,H22B), C27(H27A,H27B)
;
_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
Se1 Se 0.47507(2) 0.98557(4) 0.70883(2) 0.01832(14) Uani 1 1 d . . . . .
Fe1 Fe 0.47038(2) 0.73869(6) 0.70516(2) 0.01182(15) Uani 1 1 d . . . . .
P2 P 0.38432(4) 0.73385(10) 0.60047(4) 0.0117(2) Uani 1 1 d . . . . .
P1 P 0.58987(4) 0.62538(10) 0.70962(4) 0.0110(2) Uani 1 1 d . . . . .
N1 N 0.54420(13) 0.6824(3) 0.73087(12) 0.0126(7) Uani 1 1 d . . . . .
N2 N 0.62656(13) 0.5193(3) 0.74950(12) 0.0133(7) Uani 1 1 d . . . . .
N4 N 0.57378(14) 0.5404(3) 0.65630(12) 0.0149(7) Uani 1 1 d . . . . .
N5 N 0.43046(14) 0.6958(3) 0.64410(12) 0.0150(7) Uani 1 1 d . . . . .
N3 N 0.62694(14) 0.7464(3) 0.69462(12) 0.0127(7) Uani 1 1 d . . . . .
N6 N 0.33048(14) 0.8097(3) 0.61053(12) 0.0130(7) Uani 1 1 d . . . . .
N7 N 0.40281(14) 0.8395(4) 0.56138(12) 0.0157(7) Uani 1 1 d . . . . .
N8 N 0.35647(13) 0.5955(3) 0.57090(12) 0.0137(7) Uani 1 1 d . . . . .
C1 C 0.60711(18) 0.4471(4) 0.78776(15) 0.0171(9) Uani 1 1 d . . . . .
H1A H 0.568692 0.462721 0.782611 0.021 Uiso 1 1 calc R U . . .
H1B H 0.624695 0.483293 0.820640 0.021 Uiso 1 1 calc R U . . .
C15 C 0.54657(18) 0.6114(4) 0.61059(15) 0.0177(9) Uani 1 1 d . . . . .
H15A H 0.558423 0.706181 0.611897 0.021 Uiso 1 1 calc R U . . .
H15B H 0.507957 0.610480 0.607521 0.021 Uiso 1 1 calc R U . . .
C10 C 0.63053(19) 0.8782(4) 0.71944(16) 0.0198(9) Uani 1 1 d . . . . .
H10A H 0.665891 0.888994 0.741929 0.024 Uiso 1 1 calc R U . . .
H10B H 0.603783 0.883972 0.739327 0.024 Uiso 1 1 calc R U . . .
C5 C 0.68174(18) 0.4913(4) 0.75055(16) 0.0188(9) Uani 1 1 d . . . . .
H5A H 0.704344 0.525670 0.781841 0.023 Uiso 1 1 calc R U . . .
H5B H 0.691641 0.539205 0.722921 0.023 Uiso 1 1 calc R U . . .
C11 C 0.55412(19) 0.4030(4) 0.65616(15) 0.0213(10) Uani 1 1 d . . . . .
H11A H 0.515446 0.404276 0.652676 0.026 Uiso 1 1 calc R U . . .
H11B H 0.570702 0.358499 0.687825 0.026 Uiso 1 1 calc R U . . .
C20 C 0.33205(17) 0.9535(4) 0.62300(15) 0.0171(9) Uani 1 1 d . . . . .
H20A H 0.354684 1.001771 0.604736 0.021 Uiso 1 1 calc R U . . .
H20B H 0.347417 0.965409 0.658810 0.021 Uiso 1 1 calc R U . . .
C16 C 0.29993(18) 0.7352(4) 0.63986(16) 0.0190(9) Uani 1 1 d . . . . .
H16A H 0.315849 0.748257 0.675511 0.023 Uiso 1 1 calc R U . . .
H16B H 0.300605 0.637875 0.632480 0.023 Uiso 1 1 calc R U . . .
C2 C 0.61741(19) 0.2967(4) 0.78680(16) 0.0220(10) Uani 1 1 d . . . . .
H2A H 0.594598 0.257462 0.756507 0.026 Uiso 1 1 calc R U . . .
H2B H 0.607966 0.253907 0.815625 0.026 Uiso 1 1 calc R U . . .
C25 C 0.45769(17) 0.8830(4) 0.56778(16) 0.0192(9) Uani 1 1 d . . . . .
H25A H 0.474195 0.832826 0.544653 0.023 Uiso 1 1 calc R U . . .
H25B H 0.477726 0.862853 0.601882 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6211(2) 0.9902(4) 0.68037(18) 0.0248(10) Uani 1 1 d . . . . .
H9A H 0.584964 0.982110 0.659097 0.030 Uiso 1 1 calc R U . . .
H9B H 0.624126 1.079012 0.696897 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6589(2) 0.8417(5) 0.62485(16) 0.0228(10) Uani 1 1 d . . . . .
H7A H 0.624700 0.831023 0.600447 0.027 Uiso 1 1 calc R U . . .
H7B H 0.687450 0.833401 0.607135 0.027 Uiso 1 1 calc R U . . .
C6 C 0.66475(18) 0.7312(5) 0.66368(16) 0.0195(9) Uani 1 1 d . . . . .
H6A H 0.659410 0.642654 0.647009 0.023 Uiso 1 1 calc R U . . .
H6B H 0.701054 0.733408 0.684873 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2429(2) 0.7858(5) 0.6274(2) 0.0287(11) Uani 1 1 d . . . . .
H17A H 0.226270 0.765693 0.592367 0.034 Uiso 1 1 calc R U . . .
H17B H 0.222733 0.738146 0.648162 0.034 Uiso 1 1 calc R U . . .
C19 C 0.27719(19) 1.0113(4) 0.60972(17) 0.0221(10) Uani 1 1 d . . . . .
H19A H 0.262856 1.004664 0.573566 0.027 Uiso 1 1 calc R U . . .
H19B H 0.278536 1.107627 0.618927 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2409(2) 0.9368(5) 0.6362(2) 0.0296(11) Uani 1 1 d . . . . .
H18A H 0.204239 0.969389 0.623984 0.035 Uiso 1 1 calc R U . . .
H18B H 0.251870 0.955469 0.672099 0.035 Uiso 1 1 calc R U . . .
C4 C 0.69156(19) 0.3413(5) 0.74629(17) 0.0221(10) Uani 1 1 d . . . . .
H4A H 0.729469 0.325360 0.748216 0.026 Uiso 1 1 calc R U . . .
H4B H 0.671045 0.307710 0.713970 0.026 Uiso 1 1 calc R U . . .
C30 C 0.30658(17) 0.5922(4) 0.53362(15) 0.0177(9) Uani 1 1 d . . . . .
H30A H 0.313532 0.599415 0.500293 0.021 Uiso 1 1 calc R U . . .
H30B H 0.284487 0.669708 0.538395 0.021 Uiso 1 1 calc R U . . .
C29 C 0.27715(18) 0.4616(5) 0.53746(17) 0.0224(10) Uani 1 1 d . . . . .
H29A H 0.267184 0.458678 0.569597 0.027 Uiso 1 1 calc R U . . .
H29B H 0.244342 0.458646 0.510896 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6613(2) 0.9806(5) 0.64865(18) 0.0261(11) Uani 1 1 d . . . . .
H8A H 0.697215 0.996662 0.669421 0.031 Uiso 1 1 calc R U . . .
H8B H 0.653754 1.050478 0.622604 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5594(2) 0.5411(5) 0.56622(17) 0.0295(11) Uani 1 1 d . . . . .
H14A H 0.540686 0.586908 0.535488 0.035 Uiso 1 1 calc R U . . .
H14B H 0.597776 0.547253 0.568477 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6751(2) 0.2659(5) 0.78800(17) 0.0242(10) Uani 1 1 d . . . . .
H3A H 0.679619 0.167979 0.784130 0.029 Uiso 1 1 calc R U . . .
H3B H 0.697751 0.293749 0.820218 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5671(2) 0.3243(5) 0.61310(19) 0.0363(13) Uani 1 1 d . . . . .
H12A H 0.605875 0.318064 0.617789 0.044 Uiso 1 1 calc R U . . .
H12B H 0.552839 0.231875 0.612439 0.044 Uiso 1 1 calc R U . . .
C26 C 0.39091(19) 0.4822(4) 0.56661(17) 0.0217(10) Uani 1 1 d . . . . .
H26A H 0.423679 0.487885 0.593140 0.026 Uiso 1 1 calc R U . . .
H26B H 0.400755 0.486985 0.534447 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3108(2) 0.3414(5) 0.53309(18) 0.0256(10) Uani 1 1 d . . . . .
H28A H 0.316714 0.337450 0.499303 0.031 Uiso 1 1 calc R U . . .
H28B H 0.292235 0.258219 0.538758 0.031 Uiso 1 1 calc R U . . .
C24 C 0.46005(19) 1.0327(5) 0.55804(18) 0.0242(10) Uani 1 1 d . . . . .
H24A H 0.447133 1.082853 0.583534 0.029 Uiso 1 1 calc R U . . .
H24B H 0.497164 1.059364 0.560496 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5431(2) 0.3948(5) 0.56411(18) 0.0347(13) Uani 1 1 d . . . . .
H13A H 0.554947 0.349222 0.537053 0.042 Uiso 1 1 calc R U . . .
H13B H 0.504102 0.388548 0.556997 0.042 Uiso 1 1 calc R U . . .
C21 C 0.36913(19) 0.8711(4) 0.51260(15) 0.0195(9) Uani 1 1 d . . . . .
H21A H 0.332338 0.843932 0.511503 0.023 Uiso 1 1 calc R U . . .
H21B H 0.381289 0.819405 0.486997 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4269(2) 1.0696(5) 0.50735(18) 0.0271(11) Uani 1 1 d . . . . .
H23A H 0.442340 1.028620 0.481566 0.032 Uiso 1 1 calc R U . . .
H23B H 0.426850 1.168509 0.503097 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3707(2) 1.0197(5) 0.50168(17) 0.0245(10) Uani 1 1 d . . . . .
H22A H 0.353936 1.070312 0.524464 0.029 Uiso 1 1 calc R U . . .
H22B H 0.350267 1.037114 0.467508 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3636(2) 0.3497(5) 0.57048(18) 0.0276(11) Uani 1 1 d . . . . .
H27A H 0.357997 0.339924 0.604228 0.033 Uiso 1 1 calc R U . . .
H27B H 0.386496 0.274880 0.564773 0.033 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
Se1 Se1 2.3532(8) 2_656 ?
Se1 Fe1 2.4582(8) . ?
Fe1 Fe1 2.6072(11) 2_656 ?
Fe1 N1 1.969(3) . ?
Fe1 N1 1.989(3) 2_656 ?
Fe1 N5 1.822(3) . ?
P2 N5 1.541(3) . ?
P2 N6 1.675(4) . ?
P2 N7 1.665(4) . ?
P2 N8 1.677(3) . ?
P1 N1 1.557(4) . ?
P1 N2 1.660(3) . ?
P1 N4 1.673(3) . ?
P1 N3 1.658(3) . ?
N2 C1 1.472(5) . ?
N2 C5 1.459(5) . ?
N4 C15 1.481(5) . ?
N4 C11 1.459(6) . ?
N3 C10 1.474(5) . ?
N3 C6 1.463(5) . ?
N6 C20 1.470(5) . ?
N6 C16 1.469(5) . ?
N7 C25 1.465(6) . ?
N7 C21 1.466(5) . ?
N8 C30 1.460(5) . ?
N8 C26 1.463(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.524(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.536(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.522(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.536(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.504(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.527(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.517(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.526(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.523(6) . ?
C7 C8 1.527(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.523(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.528(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.524(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.504(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.512(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.530(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.519(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.515(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.519(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 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
Se1 Se1 Fe1 92.929(16) 2_656 . ?
Se1 Fe1 Fe1 87.008(16) . 2_656 ?
N1 Fe1 Se1 103.53(10) . . ?
N1 Fe1 Se1 105.18(10) 2_656 . ?
N1 Fe1 Fe1 48.46(10) 2_656 2_656 ?
N1 Fe1 Fe1 49.12(10) . 2_656 ?
N1 Fe1 N1 88.39(15) . 2_656 ?
N5 Fe1 Se1 106.51(11) . . ?
N5 Fe1 Fe1 166.47(11) . 2_656 ?
N5 Fe1 N1 124.48(15) . . ?
N5 Fe1 N1 125.63(15) . 2_656 ?
N5 P2 N6 120.46(18) . . ?
N5 P2 N7 112.21(19) . . ?
N5 P2 N8 110.64(18) . . ?
N6 P2 N8 99.70(17) . . ?
N7 P2 N6 102.10(18) . . ?
N7 P2 N8 110.80(18) . . ?
N1 P1 N2 110.35(18) . . ?
N1 P1 N4 117.89(18) . . ?
N1 P1 N3 112.07(18) . . ?
N2 P1 N4 104.90(18) . . ?
N3 P1 N2 110.59(18) . . ?
N3 P1 N4 100.44(17) . . ?
Fe1 N1 Fe1 82.41(13) . 2_656 ?
P1 N1 Fe1 137.3(2) . . ?
P1 N1 Fe1 140.3(2) . 2_656 ?
C1 N2 P1 123.5(3) . . ?
C5 N2 P1 122.9(3) . . ?
C5 N2 C1 113.6(3) . . ?
C15 N4 P1 119.4(3) . . ?
C11 N4 P1 119.3(3) . . ?
C11 N4 C15 110.3(3) . . ?
P2 N5 Fe1 147.7(2) . . ?
C10 N3 P1 120.2(3) . . ?
C6 N3 P1 126.0(3) . . ?
C6 N3 C10 113.0(3) . . ?
C20 N6 P2 120.0(3) . . ?
C16 N6 P2 116.9(3) . . ?
C16 N6 C20 110.3(3) . . ?
C25 N7 P2 122.2(3) . . ?
C25 N7 C21 113.8(3) . . ?
C21 N7 P2 122.6(3) . . ?
C30 N8 P2 125.3(3) . . ?
C30 N8 C26 112.6(3) . . ?
C26 N8 P2 117.9(3) . . ?
N2 C1 H1A 109.2 . . ?
N2 C1 H1B 109.2 . . ?
N2 C1 C2 112.0(3) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N4 C15 H15A 109.9 . . ?
N4 C15 H15B 109.9 . . ?
N4 C15 C14 109.1(4) . . ?
H15A C15 H15B 108.3 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
N3 C10 H10A 109.8 . . ?
N3 C10 H10B 109.8 . . ?
N3 C10 C9 109.3(4) . . ?
H10A C10 H10B 108.3 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
N2 C5 C4 111.6(4) . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
N4 C11 H11A 109.7 . . ?
N4 C11 H11B 109.7 . . ?
N4 C11 C12 109.7(4) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N6 C20 H20A 109.7 . . ?
N6 C20 H20B 109.7 . . ?
N6 C20 C19 110.0(4) . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
N6 C16 H16A 109.8 . . ?
N6 C16 H16B 109.8 . . ?
N6 C16 C17 109.5(4) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 111.9(4) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N7 C25 H25A 109.6 . . ?
N7 C25 H25B 109.6 . . ?
N7 C25 C24 110.3(4) . . ?
H25A C25 H25B 108.1 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 C10 110.4(4) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 C8 110.9(4) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N3 C6 C7 112.1(4) . . ?
N3 C6 H6A 109.2 . . ?
N3 C6 H6B 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C16 110.9(4) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C20 C19 C18 111.0(4) . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 C17 110.6(4) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C5 C4 C3 109.8(4) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
N8 C30 H30A 109.6 . . ?
N8 C30 H30B 109.6 . . ?
N8 C30 C29 110.4(3) . . ?
H30A C30 H30B 108.1 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 C30 110.9(4) . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C9 C8 C7 110.2(4) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 C15 111.0(4) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C2 C3 C4 109.8(4) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 C11 110.1(4) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N8 C26 H26A 109.5 . . ?
N8 C26 H26B 109.5 . . ?
N8 C26 C27 110.9(4) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 C27 110.6(4) . . ?
H28A C28 H28B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 C25 111.5(4) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C14 C13 C12 110.7(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
N7 C21 C22 110.9(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C24 C23 C22 109.9(4) . . ?
H23A C23 H23B 108.2 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C21 C22 C23 111.8(4) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C26 C27 C28 111.3(4) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?

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
Se1 Fe1 N5 P2 -32.7(5) . . . . ?
Fe1 Fe1 N5 P2 150.0(3) 2_656 . . . ?
P2 N6 C20 C19 156.4(3) . . . . ?
P2 N6 C16 C17 -155.9(3) . . . . ?
P2 N7 C25 C24 -137.1(3) . . . . ?
P2 N7 C21 C22 137.8(3) . . . . ?
P2 N8 C30 C29 -145.3(3) . . . . ?
P2 N8 C26 C27 144.0(3) . . . . ?
P1 N2 C1 C2 128.6(3) . . . . ?
P1 N2 C5 C4 -125.2(3) . . . . ?
P1 N4 C15 C14 153.0(3) . . . . ?
P1 N4 C11 C12 -152.8(3) . . . . ?
P1 N3 C10 C9 -130.9(3) . . . . ?
P1 N3 C6 C7 133.4(4) . . . . ?
N1 Fe1 N5 P2 -152.7(4) . . . . ?
N1 Fe1 N5 P2 90.6(5) 2_656 . . . ?
N1 P1 N2 C1 23.8(4) . . . . ?
N1 P1 N2 C5 -154.8(3) . . . . ?
N1 P1 N4 C15 64.7(4) . . . . ?
N1 P1 N4 C11 -76.0(4) . . . . ?
N1 P1 N3 C10 25.7(4) . . . . ?
N1 P1 N3 C6 -164.9(3) . . . . ?
N2 P1 N1 Fe1 35.7(4) . . . 2_656 ?
N2 P1 N1 Fe1 -145.9(3) . . . . ?
N2 P1 N4 C15 -172.1(3) . . . . ?
N2 P1 N4 C11 47.2(4) . . . . ?
N2 P1 N3 C10 -97.9(3) . . . . ?
N2 P1 N3 C6 71.5(4) . . . . ?
N2 C1 C2 C3 51.7(5) . . . . ?
N2 C5 C4 C3 -57.5(5) . . . . ?
N4 P1 N1 Fe1 156.2(3) . . . 2_656 ?
N4 P1 N1 Fe1 -25.5(4) . . . . ?
N4 P1 N2 C1 -104.2(3) . . . . ?
N4 P1 N2 C5 77.2(4) . . . . ?
N4 P1 N3 C10 151.7(3) . . . . ?
N4 P1 N3 C6 -38.9(4) . . . . ?
N4 C15 C14 C13 57.9(5) . . . . ?
N4 C11 C12 C13 -57.6(6) . . . . ?
N5 P2 N6 C20 76.5(3) . . . . ?
N5 P2 N6 C16 -61.4(4) . . . . ?
N5 P2 N7 C25 3.1(4) . . . . ?
N5 P2 N7 C21 168.3(3) . . . . ?
N5 P2 N8 C30 168.7(3) . . . . ?
N5 P2 N8 C26 -36.0(4) . . . . ?
N3 P1 N1 Fe1 -88.0(3) . . . 2_656 ?
N3 P1 N1 Fe1 90.4(3) . . . . ?
N3 P1 N2 C1 148.3(3) . . . . ?
N3 P1 N2 C5 -30.3(4) . . . . ?
N3 P1 N4 C15 -57.3(3) . . . . ?
N3 P1 N4 C11 162.0(3) . . . . ?
N3 C10 C9 C8 -58.2(5) . . . . ?
N6 P2 N5 Fe1 -35.6(5) . . . . ?
N6 P2 N7 C25 133.4(3) . . . . ?
N6 P2 N7 C21 -61.3(4) . . . . ?
N6 P2 N8 C30 40.8(4) . . . . ?
N6 P2 N8 C26 -163.9(3) . . . . ?
N6 C20 C19 C18 57.9(5) . . . . ?
N6 C16 C17 C18 -56.8(5) . . . . ?
N7 P2 N5 Fe1 84.6(5) . . . . ?
N7 P2 N6 C20 -48.6(3) . . . . ?
N7 P2 N6 C16 173.5(3) . . . . ?
N7 P2 N8 C30 -66.2(4) . . . . ?
N7 P2 N8 C26 89.1(3) . . . . ?
N7 C25 C24 C23 -55.6(5) . . . . ?
N7 C21 C22 C23 54.0(5) . . . . ?
N8 P2 N5 Fe1 -151.1(4) . . . . ?
N8 P2 N6 C20 -162.5(3) . . . . ?
N8 P2 N6 C16 59.6(3) . . . . ?
N8 P2 N7 C25 -121.1(3) . . . . ?
N8 P2 N7 C21 44.1(4) . . . . ?
N8 C30 C29 C28 -56.2(5) . . . . ?
N8 C26 C27 C28 54.5(5) . . . . ?
C1 N2 C5 C4 56.0(5) . . . . ?
C1 C2 C3 C4 -54.0(5) . . . . ?
C15 N4 C11 C12 63.3(5) . . . . ?
C15 C14 C13 C12 -53.6(6) . . . . ?
C10 N3 C6 C7 -56.5(5) . . . . ?
C10 C9 C8 C7 56.6(5) . . . . ?
C5 N2 C1 C2 -52.7(5) . . . . ?
C5 C4 C3 C2 56.3(5) . . . . ?
C11 N4 C15 C14 -63.1(5) . . . . ?
C11 C12 C13 C14 52.9(6) . . . . ?
C20 N6 C16 C17 62.3(4) . . . . ?
C20 C19 C18 C17 -52.6(5) . . . . ?
C16 N6 C20 C19 -63.1(4) . . . . ?
C16 C17 C18 C19 52.1(6) . . . . ?
C25 N7 C21 C22 -55.8(5) . . . . ?
C25 C24 C23 C22 54.7(5) . . . . ?
C6 N3 C10 C9 58.4(5) . . . . ?
C6 C7 C8 C9 -53.5(5) . . . . ?
C30 N8 C26 C27 -57.7(5) . . . . ?
C30 C29 C28 C27 54.0(5) . . . . ?
C29 C28 C27 C26 -53.3(6) . . . . ?
C8 C7 C6 N3 53.2(5) . . . . ?
C26 N8 C30 C29 58.3(5) . . . . ?
C24 C23 C22 C21 -54.0(5) . . . . ?
C21 N7 C25 C24 56.4(5) . . . . ?

_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id C60H120Fe2N16P4Se2
_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_laq-2-056
_database_code_depnum_ccdc_archive 'CCDC 2078817'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2021-04-19 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_laq-2-056           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.37 Report
RESPONSE: The diffraction was weak and the crystals were twinned.
The structure is isomorphous and isostructural with the
cobalt-structure (wR2 = 0.1227) which is reported with this
structure.  The essential features of the chemical structure
are obtainable forthis structure.


;
_vrf_PLAT230_laq-2-056           
;
PROBLEM: Hirshfeld Test Diff for P7 --N25 . 7.6 s.u.
RESPONSE: This is probably from disorder and or
anharmonic motion effecting these atoms.
;
_vrf_PLAT910_laq-2-056           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 17 Note
RESPONSE: These are reflections that were obscured by the
beamstop or were overexposed on the detector. Fast
scans were performed but sometimes do not catch all the overloaded
reflections.
;
# end Validation Reply Form
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'C60 H120 Co2 N16 P4'
_chemical_formula_sum            'C60 H120 Co2 N16 P4'
_chemical_formula_weight         1307.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   15.746(2)
_cell_length_b                   20.493(3)
_cell_length_c                   21.460(3)
_cell_angle_alpha                95.749(6)
_cell_angle_beta                 92.265(6)
_cell_angle_gamma                90.151(6)
_cell_volume                     6884.3(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1483 before and 0.0988 after correction.
The Ratio of minimum to maximum transmission is 0.7507.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.1250
0.00 0.00 1.00 0.1390
1.00 1.00 0.00 0.2490
-1.00 -1.00 0.00 0.1560
1.00 1.00 1.00 0.2450
0.00 1.00 -1.00 0.1590
0.00 -1.00 1.00 0.1170
0.00 1.00 0.00 0.1470
0.00 -1.00 0.00 0.1330
1.00 0.00 1.00 0.2440
-1.00 1.00 0.00 0.1260
1.00 -1.00 0.00 0.1610
0.00 1.00 1.00 0.1510
-1.00 1.00 1.00 0.0770
1.00 -1.00 -1.00 0.0900
-1.00 0.00 0.00 0.1230
1.00 0.00 0.00 0.2110
1.00 0.00 -1.00 0.1300
-1.00 0.00 1.00 0.0700
-1.00 -1.00 1.00 0.1050
1.00 0.00 -2.00 0.0920
-1.00 0.00 2.00 0.0860
0.00 -1.00 -2.00 0.1080
1.00 -1.00 -2.00 0.0830
2.00 -1.00 -2.00 0.1080
-1.00 1.00 2.00 0.0800

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.179
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            153159
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20933
_reflns_number_total             25962
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         2.549
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.593
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1653
_refine_ls_number_reflns         25962
_refine_ls_number_restraints     20354
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.1144
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3282
_refine_ls_wR_factor_ref         0.3674
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7412(17)
 0.2588(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3. Restrained distances
 P7-N2_17 \\sim P7-N2_16 \\sim P5-N2_12 \\sim P5-N2_14 \\sim P5-N2_11 \\sim
P1-N2_5 \\sim P1-N2_4 \\sim P1-
 N2_1 \\sim P4-N2_2 \\sim P4-N2_22 \\sim P4-N2_3 \\sim P3-N2_10 \\sim P3-N2_8
\\sim P3-N2_9 \\sim P8-N2_13
 \\sim P8-N2_21 \\sim P8-N2_23 \\sim P7-N2_19 \\sim P7-N2_18 \\sim P6-N2_25
\\sim P6-N2_20 \\sim P6-N2_15 ~
 P2-N2_7 \\sim P2-N2_6 \\sim P2-N5 \\sim P2-N2_24
 with sigma of 0.004
 C1_11-H1A_11 \\sim C1_11-H1B_11 \\sim C5_11-H5A_11 \\sim C5_11-H5B_11 \\sim
C1_12-H1A_12 ~
 C1_12-H1B_12 \\sim C5_12-H5A_12 \\sim C5_12-H5B_12 \\sim C1_14-H1A_14 \\sim
C1_14-H1B_14 ~
 C5_14-H5A_14 \\sim C5_14-H5B_14 \\sim C1_15-H1A_15 \\sim C1_15-H1B_15 \\sim
C5_15-H5A_15 ~
 C5_15-H5B_15 \\sim C1_20-H1A_20 \\sim C1_20-H1B_20 \\sim C5_20-H5A_20 \\sim
C5_20-H5B_20 ~
 C1_25-H1A_25 \\sim C1_25-H1B_25 \\sim C5_25-H5A_25 \\sim C5_25-H5B_25 \\sim
C1_13-H1A_13 ~
 C1_13-H1B_13 \\sim C5_13-H5A_13 \\sim C5_13-H5B_13 \\sim C1_21-H1A_21 \\sim
C1_21-H1B_21 ~
 C5_21-H5A_21 \\sim C5_21-H5B_21 \\sim C1_23-H1A_23 \\sim C1_23-H1B_23 \\sim
C5_23-H5A_23 ~
 C5_23-H5B_23 \\sim C2_11-H2A_11 \\sim C2_11-H2B_11 \\sim C4_11-H4A_11 \\sim
C4_11-H4B_11 ~
 C2_12-H2A_12 \\sim C2_12-H2B_12 \\sim C4_12-H4A_12 \\sim C4_12-H4B_12 \\sim
C2_14-H2A_14 ~
 C2_14-H2B_14 \\sim C4_14-H4A_14 \\sim C4_14-H4B_14 \\sim C2_15-H2A_15 \\sim
C2_15-H2B_15 ~
 C4_15-H4A_15 \\sim C4_15-H4B_15 \\sim C2_20-H2A_20 \\sim C2_20-H2B_20 \\sim
C4_20-H4A_20 ~
 C4_20-H4B_20 \\sim C2_25-H2A_25 \\sim C2_25-H2B_25 \\sim C4_25-H4A_25 \\sim
C4_25-H4B_25 ~
 C2_13-H2A_13 \\sim C2_13-H2B_13 \\sim C4_13-H4A_13 \\sim C4_13-H4B_13 \\sim
C2_21-H2A_21 ~
 C2_21-H2B_21 \\sim C4_21-H4A_21 \\sim C4_21-H4B_21 \\sim C2_23-H2A_23 \\sim
C2_23-H2B_23 ~
 C4_23-H4A_23 \\sim C4_23-H4B_23 \\sim C3_11-H3A_11 \\sim C3_11-H3B_11 \\sim
C3_12-H3A_12 ~
 C3_12-H3B_12 \\sim C3_14-H3A_14 \\sim C3_14-H3B_14 \\sim C1_16-H1A_16 \\sim
C1_16-H1B_16 ~
 C5_16-H5A_16 \\sim C5_16-H5B_16 \\sim C1_17-H1A_17 \\sim C1_17-H1B_17 \\sim
C5_17-H5A_17 ~
 C5_17-H5B_17 \\sim C1_18-H1A_18 \\sim C1_18-H1B_18 \\sim C5_18-H5A_18 \\sim
C5_18-H5B_18 ~
 C1_19-H1A_19 \\sim C1_19-H1B_19 \\sim C5_19-H5A_19 \\sim C5_19-H5B_19 \\sim
C3_15-H3A_15 ~
 C3_15-H3B_15 \\sim C3_20-H3A_20 \\sim C3_20-H3B_20 \\sim C3_25-H3A_25 \\sim
C3_25-H3B_25 ~
 C3_13-H3A_13 \\sim C3_13-H3B_13 \\sim C3_21-H3A_21 \\sim C3_21-H3B_21 \\sim
C3_23-H3A_23 ~
 C3_23-H3B_23 \\sim C2_16-H2A_16 \\sim C2_16-H2B_16 \\sim C4_16-H4A_16 \\sim
C4_16-H4B_16 ~
 C2_17-H2A_17 \\sim C2_17-H2B_17 \\sim C4_17-H4A_17 \\sim C4_17-H4B_17 \\sim
C2_18-H2A_18 ~
 C2_18-H2B_18 \\sim C4_18-H4A_18 \\sim C4_18-H4B_18 \\sim C2_19-H2A_19 \\sim
C2_19-H2B_19 ~
 C4_19-H4A_19 \\sim C4_19-H4B_19 \\sim C3_16-H3A_16 \\sim C3_16-H3B_16 \\sim
C3_17-H3A_17 ~
 C3_17-H3B_17 \\sim C3_18-H3A_18 \\sim C3_18-H3B_18 \\sim C3_19-H3A_19 \\sim
C3_19-H3B_19
 with sigma of 0.002
 C1_1-H1A_1 \\sim C1_1-H1B_1 \\sim C5_1-H5A_1 \\sim C5_1-H5B_1 \\sim C1_4-H1A_4
\\sim C1_4-H1B_4 ~
 C5_4-H5A_4 \\sim C5_4-H5B_4 \\sim C1_5-H1A_5 \\sim C1_5-H1B_5 \\sim C5_5-H5A_5
\\sim C5_5-H5B_5 ~
 C1_6-H1A_6 \\sim C1_6-H1B_6 \\sim C5_6-H5A_6 \\sim C5_6-H5B_6 \\sim C1_7-H1A_7
\\sim C1_7-H1B_7 ~
 C5_7-H5A_7 \\sim C5_7-H5B_7 \\sim C1_24-H1A_24 \\sim C1_24-H1B_24 \\sim
C5_24-H5A_24 \\sim C5_24-
 H5B_24 \\sim C1_2-H1A_2 \\sim C1_2-H1B_2 \\sim C5_2-H5A_2 \\sim C5_2-H5B_2
\\sim C1_3-H1A_3 \\sim C1_3-
 H1B_3 \\sim C5_3-H5A_3 \\sim C5_3-H5B_3 \\sim C1_22-H1A_22 \\sim C1_22-H1B_22
\\sim C5_22-H5A_22 ~
 C5_22-H5B_22 \\sim C2_1-H2A_1 \\sim C2_1-H2B_1 \\sim C4_1-H4A_1 \\sim
C4_1-H4B_1 \\sim C2_4-H2A_4
 \\sim C2_4-H2B_4 \\sim C4_4-H4A_4 \\sim C4_4-H4B_4 \\sim C2_5-H2A_5 \\sim
C2_5-H2B_5 \\sim C4_5-H4A_5
 \\sim C4_5-H4B_5 \\sim C2_6-H2A_6 \\sim C2_6-H2B_6 \\sim C4_6-H4A_6 \\sim
C4_6-H4B_6 \\sim C2_7-H2A_7
 \\sim C2_7-H2B_7 \\sim C4_7-H4A_7 \\sim C4_7-H4B_7 \\sim C2_24-H2A_24 \\sim
C2_24-H2B_24 \\sim C4_24-
 H4A_24 \\sim C4_24-H4B_24 \\sim C2_2-H2A_2 \\sim C2_2-H2B_2 \\sim C4_2-H4A_2
\\sim C4_2-H4B_2 ~
 C2_3-H2A_3 \\sim C2_3-H2B_3 \\sim C4_3-H4A_3 \\sim C4_3-H4B_3 \\sim
C2_22-H2A_22 \\sim C2_22-
 H2B_22 \\sim C4_22-H4A_22 \\sim C4_22-H4B_22 \\sim C3_1-H3A_1 \\sim C3_1-H3B_1
\\sim C3_4-H3A_4 ~
 C3_4-H3B_4 \\sim C3_5-H3A_5 \\sim C3_5-H3B_5 \\sim C1_8-H1A_8 \\sim C1_8-H1B_8
\\sim C5_8-H5A_8 ~
 C5_8-H5B_8 \\sim C1_9-H1A_9 \\sim C1_9-H1B_9 \\sim C5_9-H5A_9 \\sim C5_9-H5B_9
\\sim C1_10-H1A_10
 \\sim C1_10-H1B_10 \\sim C5_10-H5A_10 \\sim C5_10-H5B_10 \\sim C3_6-H3A_6
\\sim C3_6-H3B_6 \\sim C3_7-
 H3A_7 \\sim C3_7-H3B_7 \\sim C3_24-H3A_24 \\sim C3_24-H3B_24 \\sim C3_2-H3A_2
\\sim C3_2-H3B_2 ~
 C3_3-H3A_3 \\sim C3_3-H3B_3 \\sim C3_22-H3A_22 \\sim C3_22-H3B_22 \\sim
C2_8-H2A_8 \\sim C2_8-
 H2B_8 \\sim C4_8-H4A_8 \\sim C4_8-H4B_8 \\sim C2_9-H2A_9 \\sim C2_9-H2B_9
\\sim C4_9-H4A_9 \\sim C4_9-
 H4B_9 \\sim C2_10-H2A_10 \\sim C2_10-H2B_10 \\sim C4_10-H4A_10 \\sim
C4_10-H4B_10 \\sim C3_8-H3A_8
 \\sim C3_8-H3B_8 \\sim C3_9-H3A_9 \\sim C3_9-H3B_9 \\sim C3_10-H3A_10 \\sim
C3_10-H3B_10
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(N2_16) = Uanis(N2_17)
Uiso(H1A_1) = Uiso(H5A_13) = Uiso(H2A_20) = Uiso(H1B_1) = Uiso(H1A_17) =
Uiso(H2A_1) = Uiso(H3A_23) = Uiso(H2B_1) = Uiso(H3A_15) = Uiso(H3A_1) =
Uiso(H4A_18) = Uiso(H3B_1) = Uiso(H5A_21) = Uiso(H4A_1) = Uiso(H1A_25) =
Uiso(H4B_1) = Uiso(H4A_14) = Uiso(H5A_1) = Uiso(H2A_16) = Uiso(H5B_1) =
Uiso(H5A_17) = Uiso(H1A_2) = Uiso(H3A_19) = Uiso(H1B_2) = Uiso(H1A_21) =
Uiso(H2A_2) = Uiso(H4A_22) = Uiso(H2B_2) = Uiso(H2A_24) = Uiso(H3A_2) =
Uiso(H5A_25) = Uiso(H3B_2) = Uiso(H2A_14) = Uiso(H4A_2) = Uiso(H1A_15) =
Uiso(H4B_2) = Uiso(H5A_15) = Uiso(H5A_2) = Uiso(H4A_16) = Uiso(H5B_2) =
Uiso(H3A_17) = Uiso(H1A_3) = Uiso(H2A_18) = Uiso(H1B_3) = Uiso(H1A_19) =
Uiso(H2A_3) = Uiso(H5A_19) = Uiso(H2B_3) = Uiso(H4A_20) = Uiso(H3A_3) =
Uiso(H3A_21) = Uiso(H3B_3) = Uiso(H2A_22) = Uiso(H4A_3) = Uiso(H1A_23) =
Uiso(H4B_3) = Uiso(H5A_23) = Uiso(H5A_3) = Uiso(H4A_24) = Uiso(H5B_3) =
Uiso(H3A_25) = Uiso(H1A_4) = Uiso(H4A_13) = Uiso(H1B_4) = Uiso(H1A_14) =
Uiso(H2A_4) = Uiso(H3A_14) = Uiso(H2B_4) = Uiso(H5A_14) = Uiso(H3A_4) =
Uiso(H2A_15) = Uiso(H3B_4) = Uiso(H4A_15) = Uiso(H4A_4) = Uiso(H1A_16) =
Uiso(H4B_4) = Uiso(H3A_16) = Uiso(H5A_4) = Uiso(H5A_16) = Uiso(H5B_4) =
Uiso(H2A_17) = Uiso(H1A_5) = Uiso(H4A_17) = Uiso(H1B_5) = Uiso(H1A_18) =
Uiso(H2A_5) = Uiso(H3A_18) = Uiso(H2B_5) = Uiso(H5A_18) = Uiso(H3A_5) =
Uiso(H2A_19) = Uiso(H3B_5) = Uiso(H4A_19) = Uiso(H4A_5) = Uiso(H1A_20) =
Uiso(H4B_5) = Uiso(H3A_20) = Uiso(H5A_5) = Uiso(H5A_20) = Uiso(H5B_5) =
Uiso(H2A_21) = Uiso(H1A_6) = Uiso(H4A_21) = Uiso(H1B_6) = Uiso(H1A_22) =
Uiso(H2A_6) = Uiso(H3A_22) = Uiso(H2B_6) = Uiso(H5A_22) = Uiso(H3A_6) =
Uiso(H2A_23) = Uiso(H3B_6) = Uiso(H4A_23) = Uiso(H4A_6) = Uiso(H1A_24) =
Uiso(H4B_6) = Uiso(H3A_24) = Uiso(H5A_6) = Uiso(H5A_24) = Uiso(H5B_6) =
Uiso(H2A_25) = Uiso(H1A_7) = Uiso(H4A_25) = Uiso(H1B_7) = Uiso(H3B_13) =
Uiso(H2A_7) = Uiso(H4B_13) = Uiso(H2B_7) = Uiso(H5B_13) = Uiso(H3A_7) =
Uiso(H1B_14) = Uiso(H3B_7) = Uiso(H2B_14) = Uiso(H4A_7) = Uiso(H3B_14) =
Uiso(H4B_7) = Uiso(H4B_14) = Uiso(H5A_7) = Uiso(H5B_14) = Uiso(H5B_7) =
Uiso(H1B_15) = Uiso(H1A_8) = Uiso(H2B_15) = Uiso(H1B_8) = Uiso(H3B_15) =
Uiso(H2A_8) = Uiso(H4B_15) = Uiso(H2B_8) = Uiso(H5B_15) = Uiso(H3A_8) =
Uiso(H1B_16) = Uiso(H3B_8) = Uiso(H2B_16) = Uiso(H4A_8) = Uiso(H3B_16) =
Uiso(H4B_8) = Uiso(H4B_16) = Uiso(H5A_8) = Uiso(H5B_16) = Uiso(H5B_8) =
Uiso(H1B_17) = Uiso(H1A_9) = Uiso(H2B_17) = Uiso(H1B_9) = Uiso(H3B_17) =
Uiso(H2A_9) = Uiso(H4B_17) = Uiso(H2B_9) = Uiso(H5B_17) = Uiso(H3A_9) =
Uiso(H1B_18) = Uiso(H3B_9) = Uiso(H2B_18) = Uiso(H4A_9) = Uiso(H3B_18) =
Uiso(H4B_9) = Uiso(H4B_18) = Uiso(H5A_9) = Uiso(H5B_18) = Uiso(H5B_9) =
Uiso(H1B_19) = Uiso(H1A_10) = Uiso(H2B_19) = Uiso(H1B_10) = Uiso(H3B_19) =
Uiso(H2A_10) = Uiso(H4B_19) = Uiso(H2B_10) = Uiso(H5B_19) = Uiso(H3A_10) =
Uiso(H1B_20) = Uiso(H3B_10) = Uiso(H2B_20) = Uiso(H4A_10) = Uiso(H3B_20) =
Uiso(H4B_10) = Uiso(H4B_20) = Uiso(H5A_10) = Uiso(H5B_20) = Uiso(H5B_10) =
Uiso(H1B_21) = Uiso(H1A_11) = Uiso(H2B_21) = Uiso(H1B_11) = Uiso(H3B_21) =
Uiso(H2A_11) = Uiso(H4B_21) = Uiso(H2B_11) = Uiso(H5B_21) = Uiso(H3A_11) =
Uiso(H1B_22) = Uiso(H3B_11) = Uiso(H2B_22) = Uiso(H4A_11) = Uiso(H3B_22) =
Uiso(H4B_11) = Uiso(H4B_22) = Uiso(H5A_11) = Uiso(H5B_22) = Uiso(H5B_11) =
Uiso(H1B_23) = Uiso(H1A_12) = Uiso(H2B_23) = Uiso(H1B_12) = Uiso(H3B_23) =
Uiso(H2A_12) = Uiso(H4B_23) = Uiso(H2B_12) = Uiso(H5B_23) = Uiso(H3A_12) =
Uiso(H1B_24) = Uiso(H3B_12) = Uiso(H2B_24) = Uiso(H4A_12) = Uiso(H3B_24) =
Uiso(H4B_12) = Uiso(H4B_24) = Uiso(H5A_12) = Uiso(H5B_24) = Uiso(H5B_12) =
Uiso(H1B_25) = Uiso(H1A_13) = Uiso(H2B_25) = Uiso(H1B_13) = Uiso(H3B_25) =
Uiso(H2A_13) = Uiso(H4B_25) = Uiso(H2B_13) = Uiso(H5B_25) = Uiso(H3A_13)
5. Rigid body (RIGU) restrains
 N2_1, C1_1, C2_1, C3_1, C4_1, C5_1
 N2_2, C1_2, C2_2, C3_2, C4_2, C5_2
 N2_3, C1_3, C2_3, C3_3, C4_3, C5_3
 N2_4, C1_4, C2_4, C3_4, C4_4, C5_4
 N2_5, C1_5, C2_5, C3_5, C4_5, C5_5
 N2_6, C1_6, C2_6, C3_6, C4_6, C5_6
 N2_7, C1_7, C2_7, C3_7, C4_7, C5_7
 N2_8, C1_8, C2_8, C3_8, C4_8, C5_8
 N2_9, C1_9, C2_9, C3_9, C4_9, C5_9
 N2_10, C1_10, C2_10, C3_10, C4_10, C5_10
 N2_11, C1_11, C2_11, C3_11, C4_11, C5_11
 N2_12, C1_12, C2_12, C3_12, C4_12, C5_12
 N2_13, C1_13, C2_13, C3_13, C4_13, C5_13
 N2_14, C1_14, C2_14, C3_14, C4_14, C5_14
 N2_15, C1_15, C2_15, C3_15, C4_15, C5_15
 N2_16, C1_16, C2_16, C3_16, C4_16, C5_16
 N2_17, C1_17, C2_17, C3_17, C4_17, C5_17
 N2_18, C1_18, C2_18, C3_18, C4_18, C5_18
 N2_19, C1_19, C2_19, C3_19, C4_19, C5_19
 N2_20, C1_20, C2_20, C3_20, C4_20, C5_20
 N2_21, C1_21, C2_21, C3_21, C4_21, C5_21
 N2_22, C1_22, C2_22, C3_22, C4_22, C5_22
 N2_23, C1_23, C2_23, C3_23, C4_23, C5_23
 N2_24, C1_24, C2_24, C3_24, C4_24, C5_24
 N2_25, C1_25, C2_25, C3_25, C4_25, C5_25
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.004
 P3, N9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, P1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{N2_2, C1_2, C2_2, C3_2, C4_2, C5_2}
{N2_3, C1_3, C2_3, C3_3, C4_3, C5_3}
{N2_4, C1_4, C2_4, C3_4, C4_4, C5_4}
{N2_5, C1_5, C2_5, C3_5, C4_5, C5_5}
{N2_6, C1_6, C2_6, C3_6, C4_6, C5_6}
{N2_7, C1_7, C2_7, C3_7, C4_7, C5_7}
{N2_8, C1_8, C2_8, C3_8, C4_8, C5_8}
{N2_9, C1_9, C2_9, C3_9, C4_9, C5_9}
{N2_10, C1_10, C2_10, C3_10, C4_10, C5_10}
{N2_11, C1_11, C2_11, C3_11, C4_11, C5_11}
{N2_12, C1_12, C2_12, C3_12, C4_12, C5_12}
{N2_13, C1_13, C2_13, C3_13, C4_13, C5_13}
{N2_14, C1_14, C2_14, C3_14, C4_14, C5_14}
{N2_15, C1_15, C2_15, C3_15, C4_15, C5_15}
{N2_16, C1_16, C2_16, C3_16, C4_16, C5_16}
{N2_17, C1_17, C2_17, C3_17, C4_17, C5_17}
{N2_18, C1_18, C2_18, C3_18, C4_18, C5_18}
{N2_19, C1_19, C2_19, C3_19, C4_19, C5_19}
{N2_20, C1_20, C2_20, C3_20, C4_20, C5_20}
{N2_21, C1_21, C2_21, C3_21, C4_21, C5_21}
{N2_22, C1_22, C2_22, C3_22, C4_22, C5_22}
{N2_23, C1_23, C2_23, C3_23, C4_23, C5_23}
{N2_24, C1_24, C2_24, C3_24, C4_24, C5_24}
{N2_25, C1_25, C2_25, C3_25, C4_25, C5_25}
as
{N2_1, C1_1, C2_1, C3_1, C4_1, C5_1} sigma for 1-2: 0.002 1-3: 0.004
7. Others
 Sof(N2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=1-FVAR(1)
 Sof(N2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(1)
8.a Secondary CH2 refined with riding coordinates and stretchable bonds:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_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
Co1 Co 0.97001(7) 0.30988(5) 0.73766(5) 0.0196(3) Uani 1 1 d . . . . .
Co2 Co 0.80586(7) 0.28935(5) 0.74651(5) 0.0192(3) Uani 1 1 d . . . . .
P1 P 1.10952(13) 0.41125(10) 0.74791(9) 0.0224(5) Uani 1 1 d D . . . .
P3 P 0.60653(13) 0.32598(9) 0.76589(9) 0.0195(4) Uani 1 1 d D . . . .
P4 P 0.86223(13) 0.26920(10) 0.60664(10) 0.0213(5) Uani 1 1 d D . . . .
N1 N 1.0800(5) 0.3373(4) 0.7352(3) 0.0310(18) Uani 1 1 d . . . . .
N5 N 0.9018(5) 0.2845(3) 0.8003(2) 0.0279(17) Uani 1 1 d D . . . .
N9 N 0.6935(4) 0.2915(3) 0.7507(3) 0.0135(13) Uani 1 1 d . . . . .
N13 N 0.8775(5) 0.3011(4) 0.6756(3) 0.0255(16) Uani 1 1 d . . . . .
Co3 Co 0.67542(8) 0.78335(5) 0.74356(5) 0.0213(3) Uani 1 1 d . . . . .
Co4 Co 0.51309(8) 0.80922(6) 0.73274(5) 0.0244(3) Uani 1 1 d . . . . .
P5 P 0.87240(14) 0.83273(11) 0.76531(9) 0.0249(5) Uani 1 1 d D . . . .
P7 P 0.38303(14) 0.92035(12) 0.74331(10) 0.0272(5) Uani 1 1 d D . . . .
N17 N 0.7894(4) 0.7890(3) 0.7510(3) 0.0194(14) Uani 1 1 d . . . . .
N21 N 0.5849(5) 0.7846(4) 0.8027(3) 0.0259(16) Uani 1 1 d . . . . .
N25 N 0.4091(5) 0.8453(5) 0.7284(3) 0.038(2) Uani 1 1 d . . . . .
N29 N 0.5949(5) 0.7782(3) 0.6715(3) 0.0244(16) Uani 1 1 d . . . . .
P2 P 0.91850(13) 0.24223(10) 0.86131(9) 0.0218(5) Uani 1 1 d D . . . .
P6 P 0.57127(13) 0.74430(10) 0.85803(10) 0.0232(5) Uani 1 1 d D . . . .
P8 P 0.60830(13) 0.75433(9) 0.60146(10) 0.0214(5) Uani 1 1 d D . . . .
N2_1 N 1.1652(4) 0.4351(3) 0.6896(2) 0.0288(16) Uani 1 1 d D . . . .
C1_1 C 1.1835(4) 0.3906(3) 0.6337(3) 0.0338(19) Uani 1 1 d D . . . .
H1A_1 H 1.1490(4) 0.4040(3) 0.5961(3) 0.041 Uiso 1 1 calc DR U . . .
H1B_1 H 1.1662(4) 0.3441(3) 0.6405(3) 0.041 Uiso 1 1 calc DR U . . .
C2_1 C 1.2777(4) 0.3925(3) 0.6206(4) 0.039(2) Uani 1 1 d D . . . .
H2A_1 H 1.2888(4) 0.3628(3) 0.5810(4) 0.047 Uiso 1 1 calc DR U . . .
H2B_1 H 1.3118(4) 0.3754(3) 0.6566(4) 0.047 Uiso 1 1 calc DR U . . .
C3_1 C 1.3068(4) 0.4622(3) 0.6126(3) 0.038(2) Uani 1 1 d D . . . .
H3A_1 H 1.3708(5) 0.4631(3) 0.6082(3) 0.045 Uiso 1 1 calc DR U . . .
H3B_1 H 1.2788(4) 0.4772(3) 0.5731(4) 0.045 Uiso 1 1 calc DR U . . .
C4_1 C 1.2829(4) 0.5085(3) 0.6694(4) 0.041(2) Uani 1 1 d D . . . .
H4A_1 H 1.3174(4) 0.4973(3) 0.7078(4) 0.049 Uiso 1 1 calc DR U . . .
H4B_1 H 1.2973(4) 0.5554(4) 0.6619(4) 0.049 Uiso 1 1 calc DR U . . .
C5_1 C 1.1884(4) 0.5032(2) 0.6811(3) 0.0322(19) Uani 1 1 d D . . . .
H5A_1 H 1.1745(4) 0.5330(3) 0.7201(4) 0.039 Uiso 1 1 calc DR U . . .
H5B_1 H 1.1539(4) 0.5182(2) 0.6442(4) 0.039 Uiso 1 1 calc DR U . . .
N2_2 N 0.9440(3) 0.2245(3) 0.5803(3) 0.0264(15) Uani 1 1 d D . . . .
C1_2 C 0.9386(3) 0.1743(3) 0.5262(3) 0.0305(18) Uani 1 1 d D . . . .
H1A_2 H 0.9514(3) 0.1951(3) 0.4866(3) 0.037 Uiso 1 1 calc DR U . . .
H1B_2 H 0.8788(4) 0.1554(3) 0.5212(3) 0.037 Uiso 1 1 calc DR U . . .
C2_2 C 1.0017(4) 0.1197(2) 0.5355(4) 0.040(2) Uani 1 1 d D . . . .
H2A_2 H 0.9990(4) 0.0863(3) 0.4971(4) 0.048 Uiso 1 1 calc DR U . . .
H2B_2 H 0.9857(4) 0.0964(3) 0.5730(4) 0.048 Uiso 1 1 calc DR U . . .
C3_2 C 1.0922(3) 0.1467(3) 0.5460(3) 0.0324(18) Uani 1 1 d D . . . .
H3A_2 H 1.1321(4) 0.1102(3) 0.5566(3) 0.039 Uiso 1 1 calc DR U . . .
H3B_2 H 1.1115(3) 0.1641(3) 0.5062(4) 0.039 Uiso 1 1 calc DR U . . .
C4_2 C 1.0956(3) 0.2017(3) 0.5996(3) 0.0371(19) Uani 1 1 d D . . . .
H4A_2 H 1.0844(3) 0.1829(3) 0.6405(4) 0.045 Uiso 1 1 calc DR U . . .
H4B_2 H 1.1545(4) 0.2224(3) 0.6033(3) 0.045 Uiso 1 1 calc DR U . . .
C5_2 C 1.0296(3) 0.2540(2) 0.5881(3) 0.0282(17) Uani 1 1 d D . . . .
H5A_2 H 1.0313(3) 0.2893(3) 0.6250(4) 0.034 Uiso 1 1 calc DR U . . .
H5B_2 H 1.0434(3) 0.2754(3) 0.5490(4) 0.034 Uiso 1 1 calc DR U . . .
N2_3 N 0.8424(4) 0.32636(19) 0.55840(19) 0.0251(15) Uani 1 1 d D . . . .
C1_3 C 0.8297(4) 0.3135(2) 0.4901(2) 0.0277(17) Uani 1 1 d D . . . .
H1A_3 H 0.7704(5) 0.3278(3) 0.4771(2) 0.033 Uiso 1 1 calc DR U . . .
H1B_3 H 0.8346(4) 0.2647(3) 0.4773(2) 0.033 Uiso 1 1 calc DR U . . .
C2_3 C 0.8953(5) 0.3504(3) 0.4566(2) 0.0333(19) Uani 1 1 d D . . . .
H2A_3 H 0.8831(5) 0.3430(3) 0.4096(3) 0.040 Uiso 1 1 calc DR U . . .
H2B_3 H 0.9540(6) 0.3326(3) 0.4660(2) 0.040 Uiso 1 1 calc DR U . . .
C3_3 C 0.8938(5) 0.4238(3) 0.4775(3) 0.037(2) Uani 1 1 d D . . . .
H3A_3 H 0.9422(6) 0.4465(3) 0.4582(3) 0.044 Uiso 1 1 calc DR U . . .
H3B_3 H 0.8383(6) 0.4432(3) 0.4625(3) 0.044 Uiso 1 1 calc DR U . . .
C4_3 C 0.9028(5) 0.4355(3) 0.5489(3) 0.0323(18) Uani 1 1 d D . . . .
H4A_3 H 0.9616(5) 0.4216(3) 0.5634(3) 0.039 Uiso 1 1 calc DR U . . .
H4B_3 H 0.8964(5) 0.4841(3) 0.5625(3) 0.039 Uiso 1 1 calc DR U . . .
C5_3 C 0.8357(4) 0.3967(2) 0.5792(2) 0.0259(16) Uani 1 1 d D . . . .
H5A_3 H 0.8439(4) 0.4039(2) 0.6266(3) 0.031 Uiso 1 1 calc DR U . . .
H5B_3 H 0.7769(5) 0.4129(2) 0.5673(2) 0.031 Uiso 1 1 calc DR U . . .
N2_4 N 1.1697(3) 0.4247(2) 0.8141(2) 0.0239(14) Uani 1 1 d D . . . .
C1_4 C 1.2338(4) 0.3738(3) 0.8222(3) 0.0317(19) Uani 1 1 d D . . . .
H1A_4 H 1.2855(5) 0.3825(3) 0.7974(3) 0.038 Uiso 1 1 calc DR U . . .
H1B_4 H 1.2095(5) 0.3292(3) 0.8055(3) 0.038 Uiso 1 1 calc DR U . . .
C2_4 C 1.2604(5) 0.3731(3) 0.8911(3) 0.0342(19) Uani 1 1 d D . . . .
H2A_4 H 1.3065(5) 0.3391(3) 0.8955(3) 0.041 Uiso 1 1 calc DR U . . .
H2B_4 H 1.2098(5) 0.3603(3) 0.9153(3) 0.041 Uiso 1 1 calc DR U . . .
C3_4 C 1.2938(4) 0.4403(3) 0.9189(3) 0.0335(19) Uani 1 1 d D . . . .
H3A_4 H 1.3054(4) 0.4399(3) 0.9657(4) 0.040 Uiso 1 1 calc DR U . . .
H3B_4 H 1.3493(5) 0.4504(3) 0.8991(3) 0.040 Uiso 1 1 calc DR U . . .
C4_4 C 1.2286(5) 0.4930(3) 0.9068(3) 0.036(2) Uani 1 1 d D . . . .
H4A_4 H 1.1761(5) 0.4863(3) 0.9316(3) 0.043 Uiso 1 1 calc DR U . . .
H4B_4 H 1.2535(5) 0.5379(3) 0.9216(3) 0.043 Uiso 1 1 calc DR U . . .
C5_4 C 1.2033(4) 0.4901(2) 0.8372(3) 0.0278(17) Uani 1 1 d D . . . .
H5A_4 H 1.1585(5) 0.5245(3) 0.8304(3) 0.033 Uiso 1 1 calc DR U . . .
H5B_4 H 1.2548(5) 0.5003(2) 0.8127(3) 0.033 Uiso 1 1 calc DR U . . .
N2_5 N 1.0401(3) 0.4726(2) 0.7588(2) 0.0270(14) Uani 1 1 d D . . . .
C1_5 C 0.9841(4) 0.4780(3) 0.7030(2) 0.0325(19) Uani 1 1 d D . . . .
H1A_5 H 0.9434(5) 0.4391(4) 0.6971(2) 0.039 Uiso 1 1 calc DR U . . .
H1B_5 H 1.0195(5) 0.4770(3) 0.6645(3) 0.039 Uiso 1 1 calc DR U . . .
C2_5 C 0.9336(5) 0.5413(3) 0.7100(3) 0.044(2) Uani 1 1 d D . . . .
H2A_5 H 0.8937(5) 0.5432(3) 0.6719(3) 0.053 Uiso 1 1 calc DR U . . .
H2B_5 H 0.9741(5) 0.5802(4) 0.7121(3) 0.053 Uiso 1 1 calc DR U . . .
C3_5 C 0.8822(4) 0.5460(4) 0.7691(3) 0.042(2) Uani 1 1 d D . . . .
H3A_5 H 0.8540(4) 0.5906(4) 0.7751(3) 0.050 Uiso 1 1 calc DR U . . .
H3B_5 H 0.8358(4) 0.5111(4) 0.7645(3) 0.050 Uiso 1 1 calc DR U . . .
C4_5 C 0.9403(4) 0.5364(3) 0.8260(2) 0.037(2) Uani 1 1 d D . . . .
H4A_5 H 0.9813(5) 0.5750(4) 0.8341(2) 0.044 Uiso 1 1 calc DR U . . .
H4B_5 H 0.9049(5) 0.5350(3) 0.8644(3) 0.044 Uiso 1 1 calc DR U . . .
C5_5 C 0.9905(4) 0.4730(3) 0.8155(2) 0.0284(17) Uani 1 1 d D . . . .
H5A_5 H 1.0304(5) 0.4686(3) 0.8532(3) 0.034 Uiso 1 1 calc DR U . . .
H5B_5 H 0.9498(5) 0.4341(3) 0.8110(2) 0.034 Uiso 1 1 calc DR U . . .
N2_6 N 0.9952(3) 0.1877(3) 0.8491(2) 0.0313(17) Uani 1 1 d D . . . .
C1_6 C 1.0425(4) 0.1601(4) 0.9007(2) 0.038(2) Uani 1 1 d D . . . .
H1A_6 H 1.0319(4) 0.1110(4) 0.8979(2) 0.046 Uiso 1 1 calc DR U . . .
H1B_6 H 1.0216(4) 0.1805(4) 0.9423(3) 0.046 Uiso 1 1 calc DR U . . .
C2_6 C 1.1373(3) 0.1734(4) 0.8975(3) 0.036(2) Uani 1 1 d D . . . .
H2A_6 H 1.1691(4) 0.1521(4) 0.9322(3) 0.043 Uiso 1 1 calc DR U . . .
H2B_6 H 1.1484(3) 0.2225(5) 0.9043(3) 0.043 Uiso 1 1 calc DR U . . .
C3_6 C 1.1701(3) 0.1463(4) 0.8341(3) 0.044(2) Uani 1 1 d D . . . .
H3A_6 H 1.2320(4) 0.1597(4) 0.8313(3) 0.052 Uiso 1 1 calc DR U . . .
H3B_6 H 1.1668(3) 0.0966(5) 0.8298(3) 0.052 Uiso 1 1 calc DR U . . .
C4_6 C 1.1172(4) 0.1727(4) 0.7811(3) 0.042(2) Uani 1 1 d D . . . .
H4A_6 H 1.1273(4) 0.2218(5) 0.7819(3) 0.050 Uiso 1 1 calc DR U . . .
H4B_6 H 1.1359(4) 0.1511(4) 0.7393(3) 0.050 Uiso 1 1 calc DR U . . .
C5_6 C 1.0228(3) 0.1595(4) 0.7876(2) 0.0314(19) Uani 1 1 d D . . . .
H5A_6 H 0.9887(4) 0.1794(4) 0.7532(3) 0.038 Uiso 1 1 calc DR U . . .
H5B_6 H 1.0119(3) 0.1103(4) 0.7828(2) 0.038 Uiso 1 1 calc DR U . . .
N2_7 N 0.8370(3) 0.2011(2) 0.8858(3) 0.0228(14) Uani 1 1 d D . . . .
C1_7 C 0.7594(4) 0.2379(2) 0.9020(3) 0.0318(19) Uani 1 1 d D . . . .
H1A_7 H 0.7218(4) 0.2403(2) 0.8627(4) 0.038 Uiso 1 1 calc DR U . . .
H1B_7 H 0.7752(4) 0.2844(3) 0.9196(3) 0.038 Uiso 1 1 calc DR U . . .
C2_7 C 0.7112(4) 0.2044(3) 0.9501(3) 0.035(2) Uani 1 1 d D . . . .
H2A_7 H 0.6566(5) 0.2292(3) 0.9594(3) 0.042 Uiso 1 1 calc DR U . . .
H2B_7 H 0.7470(4) 0.2057(3) 0.9906(4) 0.042 Uiso 1 1 calc DR U . . .
C3_7 C 0.6899(4) 0.1333(3) 0.9265(4) 0.0346(19) Uani 1 1 d D . . . .
H3A_7 H 0.6638(4) 0.1107(3) 0.9613(4) 0.042 Uiso 1 1 calc DR U . . .
H3B_7 H 0.6466(4) 0.1321(3) 0.8900(4) 0.042 Uiso 1 1 calc DR U . . .
C4_7 C 0.7700(4) 0.0971(2) 0.9054(4) 0.0345(19) Uani 1 1 d D . . . .
H4A_7 H 0.8094(5) 0.0924(2) 0.9433(4) 0.041 Uiso 1 1 calc DR U . . .
H4B_7 H 0.7541(4) 0.0515(3) 0.8855(4) 0.041 Uiso 1 1 calc DR U . . .
C5_7 C 0.8160(4) 0.1340(2) 0.8583(3) 0.0307(18) Uani 1 1 d D . . . .
H5A_7 H 0.8702(5) 0.1100(3) 0.8462(3) 0.037 Uiso 1 1 calc DR U . . .
H5B_7 H 0.7784(4) 0.1358(2) 0.8190(3) 0.037 Uiso 1 1 calc DR U . . .
N2_8 N 0.5172(3) 0.2807(2) 0.7560(2) 0.0203(13) Uani 1 1 d D . . . .
C1_8 C 0.4841(4) 0.2622(3) 0.6915(2) 0.0252(16) Uani 1 1 d D . . . .
H1A_8 H 0.5172(4) 0.2233(4) 0.6721(2) 0.030 Uiso 1 1 calc DR U . . .
H1B_8 H 0.4920(4) 0.3002(4) 0.6653(2) 0.030 Uiso 1 1 calc DR U . . .
C2_8 C 0.3903(3) 0.2442(3) 0.6913(3) 0.0291(17) Uani 1 1 d D . . . .
H2A_8 H 0.3687(4) 0.2306(3) 0.6467(3) 0.035 Uiso 1 1 calc DR U . . .
H2B_8 H 0.3567(4) 0.2840(4) 0.7081(3) 0.035 Uiso 1 1 calc DR U . . .
C3_8 C 0.3762(4) 0.1881(3) 0.7316(3) 0.0307(18) Uani 1 1 d D . . . .
H3A_8 H 0.3129(5) 0.1798(3) 0.7344(3) 0.037 Uiso 1 1 calc DR U . . .
H3B_8 H 0.4029(4) 0.1465(3) 0.7116(3) 0.037 Uiso 1 1 calc DR U . . .
C4_8 C 0.4158(4) 0.2055(3) 0.7972(2) 0.0336(18) Uani 1 1 d D . . . .
H4A_8 H 0.3829(4) 0.2428(4) 0.8196(3) 0.040 Uiso 1 1 calc DR U . . .
H4B_8 H 0.4118(4) 0.1661(4) 0.8222(3) 0.040 Uiso 1 1 calc DR U . . .
C5_8 C 0.5087(3) 0.2258(3) 0.7947(3) 0.0281(17) Uani 1 1 d D . . . .
H5A_8 H 0.5324(4) 0.2395(3) 0.8388(3) 0.034 Uiso 1 1 calc DR U . . .
H5B_8 H 0.5429(4) 0.1871(3) 0.7764(3) 0.034 Uiso 1 1 calc DR U . . .
N2_9 N 0.5864(3) 0.3851(2) 0.7195(2) 0.0259(15) Uani 1 1 d D . . . .
C1_9 C 0.6470(4) 0.4065(2) 0.6752(3) 0.0304(17) Uani 1 1 d D . . . .
H1A_9 H 0.6228(4) 0.3964(3) 0.6307(4) 0.036 Uiso 1 1 calc DR U . . .
H1B_9 H 0.7022(5) 0.3813(3) 0.6792(3) 0.036 Uiso 1 1 calc DR U . . .
C2_9 C 0.6650(3) 0.4797(3) 0.6882(4) 0.037(2) Uani 1 1 d D . . . .
H2A_9 H 0.7050(4) 0.4938(3) 0.6560(4) 0.045 Uiso 1 1 calc DR U . . .
H2B_9 H 0.6939(4) 0.4891(3) 0.7313(4) 0.045 Uiso 1 1 calc DR U . . .
C3_9 C 0.5828(4) 0.5189(2) 0.6853(4) 0.038(2) Uani 1 1 d D . . . .
H3A_9 H 0.5954(4) 0.5671(3) 0.6982(4) 0.046 Uiso 1 1 calc DR U . . .
H3B_9 H 0.5579(4) 0.5145(2) 0.6407(4) 0.046 Uiso 1 1 calc DR U . . .
C4_9 C 0.5189(4) 0.4937(2) 0.7290(4) 0.0340(19) Uani 1 1 d D . . . .
H4A_9 H 0.5406(4) 0.5039(2) 0.7742(4) 0.041 Uiso 1 1 calc DR U . . .
H4B_9 H 0.4627(5) 0.5171(3) 0.7238(4) 0.041 Uiso 1 1 calc DR U . . .
C5_9 C 0.5052(3) 0.4200(2) 0.7150(3) 0.0279(17) Uani 1 1 d D . . . .
H5A_9 H 0.4646(4) 0.4040(3) 0.7460(4) 0.033 Uiso 1 1 calc DR U . . .
H5B_9 H 0.4785(3) 0.4100(2) 0.6712(4) 0.033 Uiso 1 1 calc DR U . . .
N2_10 N 0.5995(3) 0.3575(3) 0.84099(17) 0.0220(14) Uani 1 1 d D . . . .
C1_10 C 0.6708(3) 0.4009(3) 0.8642(2) 0.0266(16) Uani 1 1 d D . . . .
H1A_10 H 0.6627(3) 0.4454(4) 0.8479(2) 0.032 Uiso 1 1 calc DR U . . .
H1B_10 H 0.7258(4) 0.3817(3) 0.8476(2) 0.032 Uiso 1 1 calc DR U . . .
C2_10 C 0.6772(3) 0.4096(4) 0.9354(2) 0.0308(18) Uani 1 1 d D . . . .
H2A_10 H 0.7245(4) 0.4420(4) 0.9499(3) 0.037 Uiso 1 1 calc DR U . . .
H2B_10 H 0.6921(3) 0.3660(4) 0.9517(3) 0.037 Uiso 1 1 calc DR U . . .
C3_10 C 0.5938(4) 0.4344(3) 0.9628(2) 0.0330(18) Uani 1 1 d D . . . .
H3A_10 H 0.5826(4) 0.4807(4) 0.9517(2) 0.040 Uiso 1 1 calc DR U . . .
H3B_10 H 0.5978(4) 0.4354(3) 1.0103(3) 0.040 Uiso 1 1 calc DR U . . .
C4_10 C 0.5211(3) 0.3891(3) 0.9364(2) 0.0304(17) Uani 1 1 d D . . . .
H4A_10 H 0.5292(4) 0.3441(4) 0.9516(2) 0.036 Uiso 1 1 calc DR U . . .
H4B_10 H 0.4650(4) 0.4073(4) 0.9521(2) 0.036 Uiso 1 1 calc DR U . . .
C5_10 C 0.5183(3) 0.3829(3) 0.8649(2) 0.0231(15) Uani 1 1 d D . . . .
H5A_10 H 0.4703(4) 0.3520(3) 0.8481(2) 0.028 Uiso 1 1 calc DR U . . .
H5B_10 H 0.5068(3) 0.4274(4) 0.8496(2) 0.028 Uiso 1 1 calc DR U . . .
N2_11 N 0.9647(3) 0.7938(3) 0.7556(3) 0.0319(16) Uani 1 1 d D . . . .
C1_11 C 0.9815(4) 0.7386(3) 0.7932(3) 0.0347(18) Uani 1 1 d D . . . .
H1A_11 H 0.9495(4) 0.6983(4) 0.7735(3) 0.042 Uiso 1 1 calc DR U . . .
H1B_11 H 0.9604(4) 0.7498(4) 0.8369(3) 0.042 Uiso 1 1 calc DR U . . .
C2_11 C 1.0761(4) 0.7241(4) 0.7971(3) 0.049(3) Uani 1 1 d D . . . .
H2A_11 H 1.0859(4) 0.6845(5) 0.8211(3) 0.059 Uiso 1 1 calc DR U . . .
H2B_11 H 1.1072(4) 0.7627(5) 0.8208(3) 0.059 Uiso 1 1 calc DR U . . .
C3_11 C 1.1118(4) 0.7107(4) 0.7320(3) 0.048(2) Uani 1 1 d D . . . .
H3A_11 H 1.0876(4) 0.6680(4) 0.7107(3) 0.057 Uiso 1 1 calc DR U . . .
H3B_11 H 1.1758(5) 0.7064(4) 0.7359(3) 0.057 Uiso 1 1 calc DR U . . .
C4_11 C 1.0890(4) 0.7666(4) 0.6926(3) 0.0365(19) Uani 1 1 d D . . . .
H4A_11 H 1.1198(4) 0.8081(4) 0.7108(3) 0.044 Uiso 1 1 calc DR U . . .
H4B_11 H 1.1081(4) 0.7554(4) 0.6483(4) 0.044 Uiso 1 1 calc DR U . . .
C5_11 C 0.9933(4) 0.7784(4) 0.6913(2) 0.0324(19) Uani 1 1 d D . . . .
H5A_11 H 0.9793(4) 0.8162(4) 0.6657(3) 0.039 Uiso 1 1 calc DR U . . .
H5B_11 H 0.9626(4) 0.7379(4) 0.6708(2) 0.039 Uiso 1 1 calc DR U . . .
N2_12 N 0.8820(4) 0.8910(3) 0.7166(2) 0.0291(15) Uani 1 1 d D . . . .
C1_12 C 0.8066(3) 0.9141(4) 0.6827(3) 0.0357(19) Uani 1 1 d D . . . .
H1A_12 H 0.7822(3) 0.9535(4) 0.7080(3) 0.043 Uiso 1 1 calc DR U . . .
H1B_12 H 0.7618(4) 0.8783(4) 0.6775(3) 0.043 Uiso 1 1 calc DR U . . .
C2_12 C 0.8294(4) 0.9328(4) 0.6186(3) 0.040(2) Uani 1 1 d D . . . .
H2A_12 H 0.7772(5) 0.9504(4) 0.5970(3) 0.048 Uiso 1 1 calc DR U . . .
H2B_12 H 0.8488(4) 0.8925(4) 0.5920(3) 0.048 Uiso 1 1 calc DR U . . .
C3_12 C 0.8998(5) 0.9847(3) 0.6242(3) 0.043(2) Uani 1 1 d D . . . .
H3A_12 H 0.9179(5) 0.9931(3) 0.5810(4) 0.052 Uiso 1 1 calc DR U . . .
H3B_12 H 0.8779(5) 1.0273(4) 0.6456(3) 0.052 Uiso 1 1 calc DR U . . .
C4_12 C 0.9758(4) 0.9612(4) 0.6622(3) 0.043(2) Uani 1 1 d D . . . .
H4A_12 H 1.0025(4) 0.9222(4) 0.6377(4) 0.051 Uiso 1 1 calc DR U . . .
H4B_12 H 1.0200(4) 0.9975(4) 0.6692(3) 0.051 Uiso 1 1 calc DR U . . .
C5_12 C 0.9488(4) 0.9418(4) 0.7252(3) 0.044(2) Uani 1 1 d D . . . .
H5A_12 H 0.9997(5) 0.9246(4) 0.7487(3) 0.052 Uiso 1 1 calc DR U . . .
H5B_12 H 0.9269(4) 0.9817(4) 0.7512(3) 0.052 Uiso 1 1 calc DR U . . .
N2_13 N 0.6965(2) 0.7126(2) 0.5846(3) 0.0218(14) Uani 1 1 d D . . . .
C1_13 C 0.7786(3) 0.7474(2) 0.5876(3) 0.0278(17) Uani 1 1 d D . . . .
H1A_13 H 0.8009(3) 0.7545(2) 0.6327(4) 0.033 Uiso 1 1 calc DR U . . .
H1B_13 H 0.7707(3) 0.7919(3) 0.5716(3) 0.033 Uiso 1 1 calc DR U . . .
C2_13 C 0.8427(3) 0.7081(3) 0.5483(3) 0.0281(17) Uani 1 1 d D . . . .
H2A_13 H 0.8995(4) 0.7316(3) 0.5526(3) 0.034 Uiso 1 1 calc DR U . . .
H2B_13 H 0.8229(3) 0.7048(3) 0.5027(4) 0.034 Uiso 1 1 calc DR U . . .
C3_13 C 0.8533(3) 0.6392(3) 0.5688(4) 0.0323(19) Uani 1 1 d D . . . .
H3A_13 H 0.8906(3) 0.6125(3) 0.5386(4) 0.039 Uiso 1 1 calc DR U . . .
H3B_13 H 0.8822(3) 0.6420(3) 0.6120(4) 0.039 Uiso 1 1 calc DR U . . .
C4_13 C 0.7669(4) 0.6057(2) 0.5700(3) 0.0277(17) Uani 1 1 d D . . . .
H4A_13 H 0.7423(4) 0.5965(2) 0.5257(4) 0.033 Uiso 1 1 calc DR U . . .
H4B_13 H 0.7742(4) 0.5622(3) 0.5882(4) 0.033 Uiso 1 1 calc DR U . . .
C5_13 C 0.7056(3) 0.6484(2) 0.6092(3) 0.0267(17) Uani 1 1 d D . . . .
H5A_13 H 0.6481(4) 0.6259(3) 0.6079(3) 0.032 Uiso 1 1 calc DR U . . .
H5B_13 H 0.7277(4) 0.6546(3) 0.6543(4) 0.032 Uiso 1 1 calc DR U . . .
N2_14 N 0.8865(4) 0.8651(3) 0.84018(17) 0.0290(15) Uani 1 1 d D . . . .
C1_14 C 0.9683(3) 0.8934(4) 0.8654(2) 0.035(2) Uani 1 1 d D . . . .
H1A_14 H 0.9756(3) 0.9386(4) 0.8510(2) 0.042 Uiso 1 1 calc DR U . . .
H1B_14 H 1.0164(4) 0.8649(4) 0.8487(3) 0.042 Uiso 1 1 calc DR U . . .
C2_14 C 0.9723(4) 0.8985(4) 0.9367(2) 0.036(2) Uani 1 1 d D . . . .
H2A_14 H 1.0282(4) 0.9194(4) 0.9530(3) 0.043 Uiso 1 1 calc DR U . . .
H2B_14 H 0.9697(4) 0.8530(4) 0.9510(3) 0.043 Uiso 1 1 calc DR U . . .
C3_14 C 0.8989(4) 0.9393(3) 0.9636(2) 0.0329(19) Uani 1 1 d D . . . .
H3A_14 H 0.8997(4) 0.9390(3) 1.0107(3) 0.039 Uiso 1 1 calc DR U . . .
H3B_14 H 0.9052(4) 0.9864(4) 0.9538(2) 0.039 Uiso 1 1 calc DR U . . .
C4_14 C 0.8147(4) 0.9109(4) 0.9349(2) 0.0335(18) Uani 1 1 d D . . . .
H4A_14 H 0.8052(4) 0.8660(4) 0.9495(3) 0.040 Uiso 1 1 calc DR U . . .
H4B_14 H 0.7665(4) 0.9402(4) 0.9499(3) 0.040 Uiso 1 1 calc DR U . . .
C5_14 C 0.8148(3) 0.9050(3) 0.8636(2) 0.0315(18) Uani 1 1 d D . . . .
H5A_14 H 0.7595(4) 0.8842(4) 0.8458(3) 0.038 Uiso 1 1 calc DR U . . .
H5B_14 H 0.8189(3) 0.9503(4) 0.8489(3) 0.038 Uiso 1 1 calc DR U . . .
N2_15 N 0.6540(3) 0.7024(2) 0.8829(3) 0.0255(15) Uani 1 1 d D . . . .
C1_15 C 0.6756(4) 0.6380(3) 0.8510(3) 0.0313(19) Uani 1 1 d D . . . .
H1A_15 H 0.7103(4) 0.6443(3) 0.8133(3) 0.038 Uiso 1 1 calc DR U . . .
H1B_15 H 0.6216(5) 0.6135(3) 0.8357(3) 0.038 Uiso 1 1 calc DR U . . .
C2_15 C 0.7261(4) 0.5982(2) 0.8956(4) 0.035(2) Uani 1 1 d D . . . .
H2A_15 H 0.7428(4) 0.5549(3) 0.8725(4) 0.042 Uiso 1 1 calc DR U . . .
H2B_15 H 0.6893(5) 0.5885(2) 0.9312(4) 0.042 Uiso 1 1 calc DR U . . .
C3_15 C 0.8060(4) 0.6350(3) 0.9222(4) 0.036(2) Uani 1 1 d D . . . .
H3A_15 H 0.8347(4) 0.6099(3) 0.9554(4) 0.044 Uiso 1 1 calc DR U . . .
H3B_15 H 0.8472(4) 0.6384(3) 0.8876(4) 0.044 Uiso 1 1 calc DR U . . .
C4_15 C 0.7833(4) 0.7036(3) 0.9509(3) 0.0297(19) Uani 1 1 d D . . . .
H4A_15 H 0.7494(4) 0.7001(3) 0.9896(3) 0.036 Uiso 1 1 calc DR U . . .
H4B_15 H 0.8373(5) 0.7291(3) 0.9641(3) 0.036 Uiso 1 1 calc DR U . . .
C5_15 C 0.7314(4) 0.7401(2) 0.9040(3) 0.0236(16) Uani 1 1 d D . . . .
H5A_15 H 0.7153(4) 0.7848(3) 0.9243(3) 0.028 Uiso 1 1 calc DR U . . .
H5B_15 H 0.7668(4) 0.7466(2) 0.8667(3) 0.028 Uiso 1 1 calc DR U . . .
N2_16 N 0.4550(7) 0.9800(6) 0.7592(7) 0.0337(17) Uani 0.382(15) 1 d D . P A 1
C1_16 C 0.5034(10) 0.9755(7) 0.8187(6) 0.030(4) Uani 0.382(15) 1 d D . P A 1
H1A_16 H 0.5359(10) 0.9329(8) 0.8165(6) 0.036 Uiso 0.382(15) 1 calc DR U P A 1
H1B_16 H 0.4627(10) 0.9757(7) 0.8541(6) 0.036 Uiso 0.382(15) 1 calc DR U P A 1
C2_16 C 0.5651(9) 1.0329(9) 0.8317(5) 0.032(5) Uani 0.382(15) 1 d D . P A 1
H2A_16 H 0.5996(9) 1.0281(9) 0.8718(5) 0.039 Uiso 0.382(15) 1 calc DR U P A 1
H2B_16 H 0.5321(9) 1.0753(9) 0.8378(5) 0.039 Uiso 0.382(15) 1 calc DR U P A 1
C3_16 C 0.6251(6) 1.0362(10) 0.7779(7) 0.038(6) Uani 0.382(15) 1 d D . P A 1
H3A_16 H 0.6610(7) 1.0775(10) 0.7854(7) 0.045 Uiso 0.382(15) 1 calc DR U P A 1
H3B_16 H 0.6645(7) 0.9972(10) 0.7760(7) 0.045 Uiso 0.382(15) 1 calc DR U P A 1
C4_16 C 0.5742(9) 1.0361(9) 0.7159(6) 0.035(5) Uani 0.382(15) 1 d D . P A 1
H4A_16 H 0.5414(9) 1.0785(9) 0.7155(6) 0.042 Uiso 0.382(15) 1 calc DR U P A 1
H4B_16 H 0.6145(9) 1.0335(9) 0.6801(6) 0.042 Uiso 0.382(15) 1 calc DR U P A 1
C5_16 C 0.5124(10) 0.9782(7) 0.7065(5) 0.029(4) Uani 0.382(15) 1 d D . P A 1
H5A_16 H 0.4779(10) 0.9799(7) 0.6659(5) 0.034 Uiso 0.382(15) 1 calc DR U P A 1
H5B_16 H 0.5453(10) 0.9357(7) 0.7036(5) 0.034 Uiso 0.382(15) 1 calc DR U P A 1
N2_17 N 0.4546(5) 0.9808(4) 0.7596(4) 0.0337(17) Uani 0.618(15) 1 d D . P A 2
C1_17 C 0.5000(5) 1.0094(5) 0.7100(4) 0.034(3) Uani 0.618(15) 1 d D . P A 2
H1A_17 H 0.4957(5) 1.0589(6) 0.7161(4) 0.041 Uiso 0.618(15) 1 calc DR U P A 2
H1B_17 H 0.4725(5) 0.9937(5) 0.6677(4) 0.041 Uiso 0.618(15) 1 calc DR U P A 2
C2_17 C 0.5931(5) 0.9897(6) 0.7115(3) 0.027(3) Uani 0.618(15) 1 d D . P A 2
H2A_17 H 0.6236(6) 1.0113(6) 0.6783(4) 0.033 Uiso 0.618(15) 1 calc DR U P A 2
H2B_17 H 0.5974(5) 0.9405(6) 0.7016(3) 0.033 Uiso 0.618(15) 1 calc DR U P A 2
C3_17 C 0.6359(4) 1.0098(6) 0.7756(4) 0.033(4) Uani 0.618(15) 1 d D . P A 2
H3A_17 H 0.6957(5) 0.9919(6) 0.7770(4) 0.040 Uiso 0.618(15) 1 calc DR U P A 2
H3B_17 H 0.6396(4) 1.0594(7) 0.7830(4) 0.040 Uiso 0.618(15) 1 calc DR U P A 2
C4_17 C 0.5851(6) 0.9834(6) 0.8269(3) 0.025(3) Uani 0.618(15) 1 d D . P A 2
H4A_17 H 0.5887(6) 0.9339(6) 0.8231(3) 0.031 Uiso 0.618(15) 1 calc DR U P A 2
H4B_17 H 0.6105(6) 1.0008(6) 0.8694(4) 0.031 Uiso 0.618(15) 1 calc DR U P A 2
C5_17 C 0.4922(5) 1.0039(5) 0.8219(4) 0.034(3) Uani 0.618(15) 1 d D . P A 2
H5A_17 H 0.4594(5) 0.9846(5) 0.8554(4) 0.041 Uiso 0.618(15) 1 calc DR U P A 2
H5B_17 H 0.4882(5) 1.0533(6) 0.8290(4) 0.041 Uiso 0.618(15) 1 calc DR U P A 2
N2_18 N 0.3247(3) 0.9304(3) 0.8072(2) 0.0258(15) Uani 1 1 d D . . . .
C1_18 C 0.2909(4) 0.9948(2) 0.8302(3) 0.0296(18) Uani 1 1 d D . . . .
H1A_18 H 0.2380(5) 1.0043(2) 0.8043(3) 0.036 Uiso 1 1 calc DR U . . .
H1B_18 H 0.3346(5) 1.0301(3) 0.8252(3) 0.036 Uiso 1 1 calc DR U . . .
C2_18 C 0.2694(5) 0.9965(3) 0.8988(3) 0.035(2) Uani 1 1 d D . . . .
H2A_18 H 0.2441(5) 1.0405(3) 0.9131(3) 0.042 Uiso 1 1 calc DR U . . .
H2B_18 H 0.3233(5) 0.9910(3) 0.9251(3) 0.042 Uiso 1 1 calc DR U . . .
C3_18 C 0.2064(4) 0.9421(3) 0.9087(3) 0.0356(19) Uani 1 1 d D . . . .
H3A_18 H 0.1974(4) 0.9413(3) 0.9551(4) 0.043 Uiso 1 1 calc DR U . . .
H3B_18 H 0.1497(5) 0.9507(3) 0.8873(3) 0.043 Uiso 1 1 calc DR U . . .
C4_18 C 0.2406(5) 0.8760(3) 0.8817(3) 0.041(2) Uani 1 1 d D . . . .
H4A_18 H 0.2932(5) 0.8647(3) 0.9071(3) 0.049 Uiso 1 1 calc DR U . . .
H4B_18 H 0.1964(5) 0.8407(3) 0.8849(3) 0.049 Uiso 1 1 calc DR U . . .
C5_18 C 0.2626(4) 0.8778(3) 0.8134(3) 0.0359(19) Uani 1 1 d D . . . .
H5A_18 H 0.2871(5) 0.8341(3) 0.7969(3) 0.043 Uiso 1 1 calc DR U . . .
H5B_18 H 0.2092(5) 0.8855(3) 0.7874(3) 0.043 Uiso 1 1 calc DR U . . .
N2_19 N 0.3269(4) 0.9449(3) 0.6826(2) 0.0289(16) Uani 1 1 d D . . . .
C1_19 C 0.3019(4) 1.0130(2) 0.6757(3) 0.0313(18) Uani 1 1 d D . . . .
H1A_19 H 0.3383(4) 1.0315(2) 0.6437(3) 0.038 Uiso 1 1 calc DR U . . .
H1B_19 H 0.3118(4) 1.0407(3) 0.7171(4) 0.038 Uiso 1 1 calc DR U . . .
C2_19 C 0.2087(4) 1.0162(3) 0.6547(3) 0.041(2) Uani 1 1 d D . . . .
H2A_19 H 0.1936(4) 1.0631(4) 0.6481(3) 0.049 Uiso 1 1 calc DR U . . .
H2B_19 H 0.1721(4) 1.0019(3) 0.6887(4) 0.049 Uiso 1 1 calc DR U . . .
C3_19 C 0.1903(4) 0.9722(3) 0.5939(3) 0.040(2) Uani 1 1 d D . . . .
H3A_19 H 0.1270(5) 0.9715(3) 0.5833(3) 0.048 Uiso 1 1 calc DR U . . .
H3B_19 H 0.2202(4) 0.9903(3) 0.5584(3) 0.048 Uiso 1 1 calc DR U . . .
C4_19 C 0.2210(4) 0.9027(3) 0.6012(3) 0.041(2) Uani 1 1 d D . . . .
H4A_19 H 0.1855(4) 0.8826(3) 0.6327(4) 0.050 Uiso 1 1 calc DR U . . .
H4B_19 H 0.2134(4) 0.8749(3) 0.5596(4) 0.050 Uiso 1 1 calc DR U . . .
C5_19 C 0.3144(4) 0.9031(3) 0.6230(3) 0.0335(19) Uani 1 1 d D . . . .
H5A_19 H 0.3331(4) 0.8568(4) 0.6288(3) 0.040 Uiso 1 1 calc DR U . . .
H5B_19 H 0.3504(4) 0.9203(3) 0.5901(3) 0.040 Uiso 1 1 calc DR U . . .
N2_20 N 0.5502(4) 0.7900(3) 0.92408(18) 0.0291(16) Uani 1 1 d D . . . .
C1_20 C 0.4913(4) 0.8453(3) 0.9220(2) 0.0292(18) Uani 1 1 d D . . . .
H1A_20 H 0.4345(5) 0.8328(3) 0.9379(3) 0.035 Uiso 1 1 calc DR U . . .
H1B_20 H 0.4821(4) 0.8558(3) 0.8772(3) 0.035 Uiso 1 1 calc DR U . . .
C2_20 C 0.5264(5) 0.9056(2) 0.9620(3) 0.042(2) Uani 1 1 d D . . . .
H2A_20 H 0.4834(6) 0.9422(3) 0.9619(3) 0.050 Uiso 1 1 calc DR U . . .
H2B_20 H 0.5801(6) 0.9209(2) 0.9432(3) 0.050 Uiso 1 1 calc DR U . . .
C3_20 C 0.5464(5) 0.8909(3) 1.0294(3) 0.044(2) Uani 1 1 d D . . . .
H3A_20 H 0.4917(6) 0.8821(3) 1.0504(3) 0.052 Uiso 1 1 calc DR U . . .
H3B_20 H 0.5754(5) 0.9302(4) 1.0536(3) 0.052 Uiso 1 1 calc DR U . . .
C4_20 C 0.6042(5) 0.8313(3) 1.0298(3) 0.044(2) Uani 1 1 d D . . . .
H4A_20 H 0.6616(5) 0.8423(3) 1.0139(3) 0.052 Uiso 1 1 calc DR U . . .
H4B_20 H 0.6129(5) 0.8194(3) 1.0742(3) 0.052 Uiso 1 1 calc DR U . . .
C5_20 C 0.5653(5) 0.7730(3) 0.9886(2) 0.040(2) Uani 1 1 d D . . . .
H5A_20 H 0.6051(5) 0.7342(3) 0.9885(2) 0.048 Uiso 1 1 calc DR U . . .
H5B_20 H 0.5097(6) 0.7600(3) 1.0061(3) 0.048 Uiso 1 1 calc DR U . . .
N2_21 N 0.5344(3) 0.6997(2) 0.5722(2) 0.0228(14) Uani 1 1 d D . . . .
C1_21 C 0.4462(3) 0.7051(3) 0.5922(3) 0.0274(17) Uani 1 1 d D . . . .
H1A_21 H 0.4121(4) 0.7318(3) 0.5630(3) 0.033 Uiso 1 1 calc DR U . . .
H1B_21 H 0.4454(3) 0.7286(3) 0.6360(4) 0.033 Uiso 1 1 calc DR U . . .
C2_21 C 0.4057(4) 0.6375(3) 0.5918(3) 0.0338(19) Uani 1 1 d D . . . .
H2A_21 H 0.3443(5) 0.6425(3) 0.6037(3) 0.041 Uiso 1 1 calc DR U . . .
H2B_21 H 0.4365(4) 0.6124(3) 0.6240(3) 0.041 Uiso 1 1 calc DR U . . .
C3_21 C 0.4095(4) 0.5989(3) 0.5273(3) 0.0348(19) Uani 1 1 d D . . . .
H3A_21 H 0.3879(4) 0.5527(4) 0.5293(3) 0.042 Uiso 1 1 calc DR U . . .
H3B_21 H 0.3719(4) 0.6204(3) 0.4960(3) 0.042 Uiso 1 1 calc DR U . . .
C4_21 C 0.5009(4) 0.5970(2) 0.5060(3) 0.0313(18) Uani 1 1 d D . . . .
H4A_21 H 0.5369(4) 0.5702(3) 0.5341(3) 0.038 Uiso 1 1 calc DR U . . .
H4B_21 H 0.5023(4) 0.5750(3) 0.4616(4) 0.038 Uiso 1 1 calc DR U . . .
C5_21 C 0.5379(4) 0.6661(3) 0.5084(2) 0.0272(17) Uani 1 1 d D . . . .
H5A_21 H 0.5990(5) 0.6637(3) 0.4954(3) 0.033 Uiso 1 1 calc DR U . . .
H5B_21 H 0.5046(4) 0.6919(3) 0.4780(3) 0.033 Uiso 1 1 calc DR U . . .
N2_22 N 0.7818(2) 0.2161(2) 0.5919(3) 0.0203(13) Uani 1 1 d D . . . .
C1_22 C 0.7841(3) 0.1568(3) 0.6253(3) 0.0287(17) Uani 1 1 d D . . . .
H1A_22 H 0.7626(4) 0.1676(3) 0.6692(4) 0.034 Uiso 1 1 calc DR U . . .
H1B_22 H 0.8449(4) 0.1410(3) 0.6294(3) 0.034 Uiso 1 1 calc DR U . . .
C2_22 C 0.7291(4) 0.1028(2) 0.5903(4) 0.0314(19) Uani 1 1 d D . . . .
H2A_22 H 0.7294(4) 0.0630(3) 0.6149(4) 0.038 Uiso 1 1 calc DR U . . .
H2B_22 H 0.7538(4) 0.0893(2) 0.5479(4) 0.038 Uiso 1 1 calc DR U . . .
C3_22 C 0.6378(3) 0.1257(3) 0.5806(4) 0.0358(19) Uani 1 1 d D . . . .
H3A_22 H 0.6042(3) 0.0909(3) 0.5528(4) 0.043 Uiso 1 1 calc DR U . . .
H3B_22 H 0.6098(3) 0.1324(3) 0.6226(4) 0.043 Uiso 1 1 calc DR U . . .
C4_22 C 0.6367(3) 0.1899(3) 0.5501(3) 0.0344(19) Uani 1 1 d D . . . .
H4A_22 H 0.6564(3) 0.1815(3) 0.5055(4) 0.041 Uiso 1 1 calc DR U . . .
H4B_22 H 0.5764(4) 0.2072(3) 0.5482(3) 0.041 Uiso 1 1 calc DR U . . .
C5_22 C 0.6945(3) 0.2412(2) 0.5868(3) 0.0213(15) Uani 1 1 d D . . . .
H5A_22 H 0.6944(3) 0.2828(3) 0.5648(3) 0.026 Uiso 1 1 calc DR U . . .
H5B_22 H 0.6723(3) 0.2524(2) 0.6304(4) 0.026 Uiso 1 1 calc DR U . . .
N2_23 N 0.6148(4) 0.8165(2) 0.5569(2) 0.0232(14) Uani 1 1 d D . . . .
C1_23 C 0.6360(4) 0.8067(2) 0.4905(2) 0.0218(15) Uani 1 1 d D . . . .
H1A_23 H 0.5836(5) 0.7914(2) 0.4641(3) 0.026 Uiso 1 1 calc DR U . . .
H1B_23 H 0.6808(5) 0.7714(3) 0.4846(2) 0.026 Uiso 1 1 calc DR U . . .
C2_23 C 0.6693(4) 0.8700(3) 0.4686(3) 0.0280(17) Uani 1 1 d D . . . .
H2A_23 H 0.6814(4) 0.8627(3) 0.4225(3) 0.034 Uiso 1 1 calc DR U . . .
H2B_23 H 0.7244(5) 0.8832(3) 0.4925(3) 0.034 Uiso 1 1 calc DR U . . .
C3_23 C 0.6048(5) 0.9252(3) 0.4792(3) 0.0343(19) Uani 1 1 d D . . . .
H3A_23 H 0.6304(5) 0.9678(3) 0.4683(3) 0.041 Uiso 1 1 calc DR U . . .
H3B_23 H 0.5525(5) 0.9150(3) 0.4508(3) 0.041 Uiso 1 1 calc DR U . . .
C4_23 C 0.5799(5) 0.9324(2) 0.5475(3) 0.0317(18) Uani 1 1 d D . . . .
H4A_23 H 0.6306(5) 0.9487(2) 0.5753(3) 0.038 Uiso 1 1 calc DR U . . .
H4B_23 H 0.5331(5) 0.9660(3) 0.5532(3) 0.038 Uiso 1 1 calc DR U . . .
C5_23 C 0.5493(4) 0.8672(3) 0.5671(3) 0.0260(17) Uani 1 1 d D . . . .
H5A_23 H 0.5355(4) 0.8727(3) 0.6130(3) 0.031 Uiso 1 1 calc DR U . . .
H5B_23 H 0.4955(4) 0.8528(3) 0.5420(3) 0.031 Uiso 1 1 calc DR U . . .
N2_24 N 0.9455(4) 0.2902(2) 0.92627(18) 0.0252(14) Uani 1 1 d D . . . .
C1_24 C 0.9330(5) 0.2762(2) 0.9911(2) 0.036(2) Uani 1 1 d D . . . .
H1A_24 H 0.9895(6) 0.2642(2) 1.0113(3) 0.043 Uiso 1 1 calc DR U . . .
H1B_24 H 0.8928(5) 0.2373(3) 0.9911(2) 0.043 Uiso 1 1 calc DR U . . .
C2_24 C 0.8961(5) 0.3355(3) 1.0289(3) 0.041(2) Uani 1 1 d D . . . .
H2A_24 H 0.8904(5) 0.3256(3) 1.0740(3) 0.049 Uiso 1 1 calc DR U . . .
H2B_24 H 0.8372(5) 0.3448(3) 1.0110(3) 0.049 Uiso 1 1 calc DR U . . .
C3_24 C 0.9528(5) 0.3959(3) 1.0274(3) 0.039(2) Uani 1 1 d D . . . .
H3A_24 H 0.9241(5) 0.4358(3) 1.0491(3) 0.046 Uiso 1 1 calc DR U . . .
H3B_24 H 1.0090(6) 0.3892(3) 1.0507(3) 0.046 Uiso 1 1 calc DR U . . .
C4_24 C 0.9690(5) 0.4074(2) 0.9597(3) 0.036(2) Uani 1 1 d D . . . .
H4A_24 H 0.9137(6) 0.4201(2) 0.9381(3) 0.043 Uiso 1 1 calc DR U . . .
H4B_24 H 1.0110(5) 0.4450(3) 0.9591(3) 0.043 Uiso 1 1 calc DR U . . .
C5_24 C 1.0042(4) 0.3458(3) 0.9241(3) 0.0287(17) Uani 1 1 d D . . . .
H5A_24 H 1.0125(4) 0.3539(3) 0.8788(3) 0.034 Uiso 1 1 calc DR U . . .
H5B_24 H 1.0617(5) 0.3351(3) 0.9436(3) 0.034 Uiso 1 1 calc DR U . . .
N2_25 N 0.4940(3) 0.6888(3) 0.8435(3) 0.0328(17) Uani 1 1 d D . . . .
C1_25 C 0.4554(4) 0.6677(4) 0.7813(2) 0.0308(18) Uani 1 1 d D . . . .
H1A_25 H 0.4627(4) 0.6187(4) 0.7716(2) 0.037 Uiso 1 1 calc DR U . . .
H1B_25 H 0.4853(4) 0.6903(4) 0.7484(3) 0.037 Uiso 1 1 calc DR U . . .
C2_25 C 0.3613(4) 0.6843(4) 0.7787(3) 0.045(2) Uani 1 1 d D . . . .
H2A_25 H 0.3353(4) 0.6670(4) 0.7364(3) 0.054 Uiso 1 1 calc DR U . . .
H2B_25 H 0.3544(4) 0.7336(5) 0.7838(3) 0.054 Uiso 1 1 calc DR U . . .
C3_25 C 0.3145(3) 0.6546(5) 0.8302(3) 0.048(2) Uani 1 1 d D . . . .
H3A_25 H 0.2537(4) 0.6706(5) 0.8305(3) 0.058 Uiso 1 1 calc DR U . . .
H3B_25 H 0.3133(3) 0.6051(5) 0.8215(3) 0.058 Uiso 1 1 calc DR U . . .
C4_25 C 0.3586(4) 0.6741(4) 0.8939(3) 0.042(2) Uani 1 1 d D . . . .
H4A_25 H 0.3523(4) 0.7229(5) 0.9053(3) 0.050 Uiso 1 1 calc DR U . . .
H4B_25 H 0.3306(4) 0.6505(5) 0.9270(3) 0.050 Uiso 1 1 calc DR U . . .
C5_25 C 0.4527(4) 0.6568(4) 0.8928(3) 0.044(2) Uani 1 1 d D . . . .
H5A_25 H 0.4813(4) 0.6716(4) 0.9350(3) 0.053 Uiso 1 1 calc DR U . . .
H5B_25 H 0.4592(4) 0.6076(5) 0.8848(3) 0.053 Uiso 1 1 calc DR 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
Co1 N1 1.823(8) . ?
Co1 N5 1.866(7) . ?
Co1 N13 1.929(8) . ?
Co2 N5 1.874(6) . ?
Co2 N9 1.776(6) . ?
Co2 N13 1.963(7) . ?
P1 N1 1.579(9) . ?
P1 N2_1 1.669(3) . ?
P1 N2_4 1.675(3) . ?
P1 N2_5 1.673(3) . ?
P3 N9 1.573(6) . ?
P3 N2_8 1.677(3) . ?
P3 N2_9 1.667(3) . ?
P3 N2_10 1.683(3) . ?
P4 N13 1.566(8) . ?
P4 N2_2 1.666(3) . ?
P4 N2_3 1.662(3) . ?
P4 N2_22 1.667(3) . ?
N5 P2 1.654(3) . ?
Co3 N17 1.797(7) . ?
Co3 N21 1.944(8) . ?
Co3 N29 1.954(7) . ?
Co4 N21 1.950(7) . ?
Co4 N25 1.801(8) . ?
Co4 N29 1.939(7) . ?
P5 N17 1.586(7) . ?
P5 N2_11 1.670(3) . ?
P5 N2_12 1.675(3) . ?
P5 N2_14 1.682(3) . ?
P7 N25 1.597(10) . ?
P7 N2_16 1.666(3) . ?
P7 N2_17 1.675(3) . ?
P7 N2_18 1.676(3) . ?
P7 N2_19 1.667(3) . ?
N21 P6 1.535(7) . ?
N29 P8 1.557(7) . ?
P2 N2_6 1.658(3) . ?
P2 N2_7 1.663(3) . ?
P2 N2_24 1.664(3) . ?
P6 N2_15 1.662(3) . ?
P6 N2_20 1.663(3) . ?
P6 N2_25 1.662(3) . ?
P8 N2_13 1.665(3) . ?
P8 N2_21 1.673(3) . ?
P8 N2_23 1.674(3) . ?
N2_1 C1_1 1.471(3) . ?
N2_1 C5_1 1.472(3) . ?
C1_1 H1A_1 1.016(5) . ?
C1_1 H1B_1 1.016(5) . ?
C1_1 C2_1 1.522(3) . ?
C2_1 H2A_1 1.016(5) . ?
C2_1 H2B_1 1.016(5) . ?
C2_1 C3_1 1.527(3) . ?
C3_1 H3A_1 1.016(5) . ?
C3_1 H3B_1 1.016(5) . ?
C3_1 C4_1 1.526(3) . ?
C4_1 H4A_1 1.016(5) . ?
C4_1 H4B_1 1.016(5) . ?
C4_1 C5_1 1.525(3) . ?
C5_1 H5A_1 1.016(5) . ?
C5_1 H5B_1 1.016(5) . ?
N2_2 C1_2 1.471(3) . ?
N2_2 C5_2 1.472(3) . ?
C1_2 H1A_2 1.016(5) . ?
C1_2 H1B_2 1.016(5) . ?
C1_2 C2_2 1.522(3) . ?
C2_2 H2A_2 1.016(5) . ?
C2_2 H2B_2 1.016(5) . ?
C2_2 C3_2 1.527(3) . ?
C3_2 H3A_2 1.016(5) . ?
C3_2 H3B_2 1.016(5) . ?
C3_2 C4_2 1.526(3) . ?
C4_2 H4A_2 1.016(5) . ?
C4_2 H4B_2 1.016(5) . ?
C4_2 C5_2 1.525(3) . ?
C5_2 H5A_2 1.016(5) . ?
C5_2 H5B_2 1.016(5) . ?
N2_3 C1_3 1.470(3) . ?
N2_3 C5_3 1.471(3) . ?
C1_3 H1A_3 1.016(5) . ?
C1_3 H1B_3 1.016(5) . ?
C1_3 C2_3 1.521(3) . ?
C2_3 H2A_3 1.016(5) . ?
C2_3 H2B_3 1.016(5) . ?
C2_3 C3_3 1.527(3) . ?
C3_3 H3A_3 1.016(5) . ?
C3_3 H3B_3 1.016(5) . ?
C3_3 C4_3 1.526(3) . ?
C4_3 H4A_3 1.016(5) . ?
C4_3 H4B_3 1.016(5) . ?
C4_3 C5_3 1.525(3) . ?
C5_3 H5A_3 1.016(5) . ?
C5_3 H5B_3 1.016(5) . ?
N2_4 C1_4 1.471(3) . ?
N2_4 C5_4 1.472(3) . ?
C1_4 H1A_4 1.016(5) . ?
C1_4 H1B_4 1.016(5) . ?
C1_4 C2_4 1.521(3) . ?
C2_4 H2A_4 1.016(5) . ?
C2_4 H2B_4 1.016(5) . ?
C2_4 C3_4 1.527(3) . ?
C3_4 H3A_4 1.016(5) . ?
C3_4 H3B_4 1.016(5) . ?
C3_4 C4_4 1.527(3) . ?
C4_4 H4A_4 1.016(5) . ?
C4_4 H4B_4 1.016(5) . ?
C4_4 C5_4 1.525(3) . ?
C5_4 H5A_4 1.016(5) . ?
C5_4 H5B_4 1.016(5) . ?
N2_5 C1_5 1.471(3) . ?
N2_5 C5_5 1.472(3) . ?
C1_5 H1A_5 1.016(5) . ?
C1_5 H1B_5 1.016(5) . ?
C1_5 C2_5 1.521(3) . ?
C2_5 H2A_5 1.016(5) . ?
C2_5 H2B_5 1.016(5) . ?
C2_5 C3_5 1.527(3) . ?
C3_5 H3A_5 1.016(5) . ?
C3_5 H3B_5 1.016(5) . ?
C3_5 C4_5 1.526(3) . ?
C4_5 H4A_5 1.016(5) . ?
C4_5 H4B_5 1.016(5) . ?
C4_5 C5_5 1.524(3) . ?
C5_5 H5A_5 1.016(5) . ?
C5_5 H5B_5 1.016(5) . ?
N2_6 C1_6 1.469(3) . ?
N2_6 C5_6 1.470(3) . ?
C1_6 H1A_6 1.016(5) . ?
C1_6 H1B_6 1.016(5) . ?
C1_6 C2_6 1.521(3) . ?
C2_6 H2A_6 1.016(5) . ?
C2_6 H2B_6 1.016(5) . ?
C2_6 C3_6 1.527(3) . ?
C3_6 H3A_6 1.016(5) . ?
C3_6 H3B_6 1.016(5) . ?
C3_6 C4_6 1.526(3) . ?
C4_6 H4A_6 1.016(5) . ?
C4_6 H4B_6 1.016(5) . ?
C4_6 C5_6 1.525(3) . ?
C5_6 H5A_6 1.016(5) . ?
C5_6 H5B_6 1.016(5) . ?
N2_7 C1_7 1.472(3) . ?
N2_7 C5_7 1.472(3) . ?
C1_7 H1A_7 1.016(5) . ?
C1_7 H1B_7 1.016(5) . ?
C1_7 C2_7 1.522(3) . ?
C2_7 H2A_7 1.016(5) . ?
C2_7 H2B_7 1.016(5) . ?
C2_7 C3_7 1.526(3) . ?
C3_7 H3A_7 1.016(5) . ?
C3_7 H3B_7 1.016(5) . ?
C3_7 C4_7 1.526(3) . ?
C4_7 H4A_7 1.016(5) . ?
C4_7 H4B_7 1.016(5) . ?
C4_7 C5_7 1.525(3) . ?
C5_7 H5A_7 1.016(5) . ?
C5_7 H5B_7 1.016(5) . ?
N2_8 C1_8 1.472(3) . ?
N2_8 C5_8 1.473(3) . ?
C1_8 H1A_8 1.016(5) . ?
C1_8 H1B_8 1.016(5) . ?
C1_8 C2_8 1.522(3) . ?
C2_8 H2A_8 1.016(5) . ?
C2_8 H2B_8 1.016(5) . ?
C2_8 C3_8 1.527(3) . ?
C3_8 H3A_8 1.016(5) . ?
C3_8 H3B_8 1.016(5) . ?
C3_8 C4_8 1.526(3) . ?
C4_8 H4A_8 1.016(5) . ?
C4_8 H4B_8 1.016(5) . ?
C4_8 C5_8 1.524(3) . ?
C5_8 H5A_8 1.016(5) . ?
C5_8 H5B_8 1.016(5) . ?
N2_9 C1_9 1.470(3) . ?
N2_9 C5_9 1.471(3) . ?
C1_9 H1A_9 1.016(5) . ?
C1_9 H1B_9 1.016(5) . ?
C1_9 C2_9 1.521(3) . ?
C2_9 H2A_9 1.016(5) . ?
C2_9 H2B_9 1.016(5) . ?
C2_9 C3_9 1.527(3) . ?
C3_9 H3A_9 1.016(5) . ?
C3_9 H3B_9 1.016(5) . ?
C3_9 C4_9 1.526(3) . ?
C4_9 H4A_9 1.016(5) . ?
C4_9 H4B_9 1.016(5) . ?
C4_9 C5_9 1.525(3) . ?
C5_9 H5A_9 1.016(5) . ?
C5_9 H5B_9 1.016(5) . ?
N2_10 C1_10 1.470(3) . ?
N2_10 C5_10 1.472(3) . ?
C1_10 H1A_10 1.016(5) . ?
C1_10 H1B_10 1.016(5) . ?
C1_10 C2_10 1.520(3) . ?
C2_10 H2A_10 1.016(5) . ?
C2_10 H2B_10 1.016(5) . ?
C2_10 C3_10 1.527(3) . ?
C3_10 H3A_10 1.016(5) . ?
C3_10 H3B_10 1.016(5) . ?
C3_10 C4_10 1.527(3) . ?
C4_10 H4A_10 1.016(5) . ?
C4_10 H4B_10 1.016(5) . ?
C4_10 C5_10 1.525(3) . ?
C5_10 H5A_10 1.016(5) . ?
C5_10 H5B_10 1.016(5) . ?
N2_11 C1_11 1.471(3) . ?
N2_11 C5_11 1.473(3) . ?
C1_11 H1A_11 1.012(5) . ?
C1_11 H1B_11 1.012(5) . ?
C1_11 C2_11 1.521(3) . ?
C2_11 H2A_11 1.012(4) . ?
C2_11 H2B_11 1.012(5) . ?
C2_11 C3_11 1.526(3) . ?
C3_11 H3A_11 1.012(5) . ?
C3_11 H3B_11 1.012(5) . ?
C3_11 C4_11 1.526(3) . ?
C4_11 H4A_11 1.012(5) . ?
C4_11 H4B_11 1.012(5) . ?
C4_11 C5_11 1.526(3) . ?
C5_11 H5A_11 1.012(5) . ?
C5_11 H5B_11 1.012(5) . ?
N2_12 C1_12 1.471(3) . ?
N2_12 C5_12 1.472(3) . ?
C1_12 H1A_12 1.012(5) . ?
C1_12 H1B_12 1.012(5) . ?
C1_12 C2_12 1.521(3) . ?
C2_12 H2A_12 1.012(5) . ?
C2_12 H2B_12 1.012(5) . ?
C2_12 C3_12 1.527(3) . ?
C3_12 H3A_12 1.012(5) . ?
C3_12 H3B_12 1.012(5) . ?
C3_12 C4_12 1.526(3) . ?
C4_12 H4A_12 1.012(5) . ?
C4_12 H4B_12 1.012(5) . ?
C4_12 C5_12 1.525(3) . ?
C5_12 H5A_12 1.012(5) . ?
C5_12 H5B_12 1.012(5) . ?
N2_13 C1_13 1.471(3) . ?
N2_13 C5_13 1.472(3) . ?
C1_13 H1A_13 1.012(5) . ?
C1_13 H1B_13 1.012(5) . ?
C1_13 C2_13 1.521(3) . ?
C2_13 H2A_13 1.012(5) . ?
C2_13 H2B_13 1.012(5) . ?
C2_13 C3_13 1.526(3) . ?
C3_13 H3A_13 1.012(5) . ?
C3_13 H3B_13 1.012(5) . ?
C3_13 C4_13 1.526(3) . ?
C4_13 H4A_13 1.012(5) . ?
C4_13 H4B_13 1.012(5) . ?
C4_13 C5_13 1.525(3) . ?
C5_13 H5A_13 1.012(5) . ?
C5_13 H5B_13 1.012(5) . ?
N2_14 C1_14 1.471(3) . ?
N2_14 C5_14 1.471(3) . ?
C1_14 H1A_14 1.012(5) . ?
C1_14 H1B_14 1.012(5) . ?
C1_14 C2_14 1.522(3) . ?
C2_14 H2A_14 1.012(5) . ?
C2_14 H2B_14 1.012(5) . ?
C2_14 C3_14 1.528(3) . ?
C3_14 H3A_14 1.012(4) . ?
C3_14 H3B_14 1.012(5) . ?
C3_14 C4_14 1.527(3) . ?
C4_14 H4A_14 1.012(5) . ?
C4_14 H4B_14 1.012(5) . ?
C4_14 C5_14 1.524(3) . ?
C5_14 H5A_14 1.012(5) . ?
C5_14 H5B_14 1.012(5) . ?
N2_15 C1_15 1.471(3) . ?
N2_15 C5_15 1.472(3) . ?
C1_15 H1A_15 1.012(5) . ?
C1_15 H1B_15 1.012(5) . ?
C1_15 C2_15 1.522(3) . ?
C2_15 H2A_15 1.012(4) . ?
C2_15 H2B_15 1.012(5) . ?
C2_15 C3_15 1.526(3) . ?
C3_15 H3A_15 1.012(5) . ?
C3_15 H3B_15 1.012(5) . ?
C3_15 C4_15 1.526(3) . ?
C4_15 H4A_15 1.012(5) . ?
C4_15 H4B_15 1.012(5) . ?
C4_15 C5_15 1.526(3) . ?
C5_15 H5A_15 1.012(5) . ?
C5_15 H5B_15 1.012(5) . ?
N2_16 C1_16 1.472(3) . ?
N2_16 C5_16 1.472(3) . ?
C1_16 H1A_16 1.012(5) . ?
C1_16 H1B_16 1.012(5) . ?
C1_16 C2_16 1.522(3) . ?
C2_16 H2A_16 1.012(5) . ?
C2_16 H2B_16 1.012(4) . ?
C2_16 C3_16 1.527(3) . ?
C3_16 H3A_16 1.012(5) . ?
C3_16 H3B_16 1.012(5) . ?
C3_16 C4_16 1.526(3) . ?
C4_16 H4A_16 1.012(4) . ?
C4_16 H4B_16 1.012(5) . ?
C4_16 C5_16 1.525(3) . ?
C5_16 H5A_16 1.012(5) . ?
C5_16 H5B_16 1.012(5) . ?
N2_17 C1_17 1.472(3) . ?
N2_17 C5_17 1.473(3) . ?
C1_17 H1A_17 1.012(5) . ?
C1_17 H1B_17 1.012(5) . ?
C1_17 C2_17 1.522(3) . ?
C2_17 H2A_17 1.012(5) . ?
C2_17 H2B_17 1.012(5) . ?
C2_17 C3_17 1.527(3) . ?
C3_17 H3A_17 1.012(5) . ?
C3_17 H3B_17 1.012(5) . ?
C3_17 C4_17 1.526(3) . ?
C4_17 H4A_17 1.012(5) . ?
C4_17 H4B_17 1.012(5) . ?
C4_17 C5_17 1.525(3) . ?
C5_17 H5A_17 1.012(5) . ?
C5_17 H5B_17 1.012(5) . ?
N2_18 C1_18 1.471(3) . ?
N2_18 C5_18 1.472(3) . ?
C1_18 H1A_18 1.012(5) . ?
C1_18 H1B_18 1.012(5) . ?
C1_18 C2_18 1.521(3) . ?
C2_18 H2A_18 1.012(5) . ?
C2_18 H2B_18 1.012(5) . ?
C2_18 C3_18 1.527(3) . ?
C3_18 H3A_18 1.012(5) . ?
C3_18 H3B_18 1.012(5) . ?
C3_18 C4_18 1.527(3) . ?
C4_18 H4A_18 1.012(5) . ?
C4_18 H4B_18 1.012(5) . ?
C4_18 C5_18 1.525(3) . ?
C5_18 H5A_18 1.012(5) . ?
C5_18 H5B_18 1.012(5) . ?
N2_19 C1_19 1.470(3) . ?
N2_19 C5_19 1.472(3) . ?
C1_19 H1A_19 1.012(5) . ?
C1_19 H1B_19 1.012(5) . ?
C1_19 C2_19 1.521(3) . ?
C2_19 H2A_19 1.012(5) . ?
C2_19 H2B_19 1.012(5) . ?
C2_19 C3_19 1.527(3) . ?
C3_19 H3A_19 1.012(5) . ?
C3_19 H3B_19 1.012(5) . ?
C3_19 C4_19 1.527(3) . ?
C4_19 H4A_19 1.012(5) . ?
C4_19 H4B_19 1.012(5) . ?
C4_19 C5_19 1.526(3) . ?
C5_19 H5A_19 1.012(5) . ?
C5_19 H5B_19 1.012(5) . ?
N2_20 C1_20 1.470(3) . ?
N2_20 C5_20 1.471(3) . ?
C1_20 H1A_20 1.012(5) . ?
C1_20 H1B_20 1.012(5) . ?
C1_20 C2_20 1.521(3) . ?
C2_20 H2A_20 1.012(5) . ?
C2_20 H2B_20 1.012(5) . ?
C2_20 C3_20 1.526(3) . ?
C3_20 H3A_20 1.012(5) . ?
C3_20 H3B_20 1.012(5) . ?
C3_20 C4_20 1.527(3) . ?
C4_20 H4A_20 1.012(5) . ?
C4_20 H4B_20 1.012(4) . ?
C4_20 C5_20 1.526(3) . ?
C5_20 H5A_20 1.012(5) . ?
C5_20 H5B_20 1.012(5) . ?
N2_21 C1_21 1.471(3) . ?
N2_21 C5_21 1.472(3) . ?
C1_21 H1A_21 1.012(4) . ?
C1_21 H1B_21 1.012(5) . ?
C1_21 C2_21 1.521(3) . ?
C2_21 H2A_21 1.012(5) . ?
C2_21 H2B_21 1.012(5) . ?
C2_21 C3_21 1.527(3) . ?
C3_21 H3A_21 1.012(5) . ?
C3_21 H3B_21 1.012(4) . ?
C3_21 C4_21 1.527(3) . ?
C4_21 H4A_21 1.012(5) . ?
C4_21 H4B_21 1.012(4) . ?
C4_21 C5_21 1.525(3) . ?
C5_21 H5A_21 1.012(5) . ?
C5_21 H5B_21 1.012(4) . ?
N2_22 C1_22 1.471(3) . ?
N2_22 C5_22 1.473(3) . ?
C1_22 H1A_22 1.016(5) . ?
C1_22 H1B_22 1.016(5) . ?
C1_22 C2_22 1.522(3) . ?
C2_22 H2A_22 1.016(5) . ?
C2_22 H2B_22 1.016(5) . ?
C2_22 C3_22 1.527(3) . ?
C3_22 H3A_22 1.016(5) . ?
C3_22 H3B_22 1.016(5) . ?
C3_22 C4_22 1.526(3) . ?
C4_22 H4A_22 1.016(5) . ?
C4_22 H4B_22 1.016(5) . ?
C4_22 C5_22 1.525(3) . ?
C5_22 H5A_22 1.016(5) . ?
C5_22 H5B_22 1.016(5) . ?
N2_23 C1_23 1.471(3) . ?
N2_23 C5_23 1.472(3) . ?
C1_23 H1A_23 1.012(5) . ?
C1_23 H1B_23 1.012(5) . ?
C1_23 C2_23 1.522(3) . ?
C2_23 H2A_23 1.012(5) . ?
C2_23 H2B_23 1.012(5) . ?
C2_23 C3_23 1.527(3) . ?
C3_23 H3A_23 1.012(5) . ?
C3_23 H3B_23 1.012(5) . ?
C3_23 C4_23 1.527(3) . ?
C4_23 H4A_23 1.012(5) . ?
C4_23 H4B_23 1.012(5) . ?
C4_23 C5_23 1.524(3) . ?
C5_23 H5A_23 1.012(5) . ?
C5_23 H5B_23 1.012(5) . ?
N2_24 C1_24 1.470(3) . ?
N2_24 C5_24 1.471(3) . ?
C1_24 H1A_24 1.016(5) . ?
C1_24 H1B_24 1.016(5) . ?
C1_24 C2_24 1.522(3) . ?
C2_24 H2A_24 1.016(5) . ?
C2_24 H2B_24 1.016(5) . ?
C2_24 C3_24 1.527(3) . ?
C3_24 H3A_24 1.016(5) . ?
C3_24 H3B_24 1.016(5) . ?
C3_24 C4_24 1.527(3) . ?
C4_24 H4A_24 1.016(5) . ?
C4_24 H4B_24 1.016(5) . ?
C4_24 C5_24 1.526(3) . ?
C5_24 H5A_24 1.016(5) . ?
C5_24 H5B_24 1.016(5) . ?
N2_25 C1_25 1.470(3) . ?
N2_25 C5_25 1.471(3) . ?
C1_25 H1A_25 1.012(5) . ?
C1_25 H1B_25 1.012(5) . ?
C1_25 C2_25 1.521(3) . ?
C2_25 H2A_25 1.012(5) . ?
C2_25 H2B_25 1.012(5) . ?
C2_25 C3_25 1.526(3) . ?
C3_25 H3A_25 1.012(5) . ?
C3_25 H3B_25 1.012(5) . ?
C3_25 C4_25 1.526(3) . ?
C4_25 H4A_25 1.012(5) . ?
C4_25 H4B_25 1.012(5) . ?
C4_25 C5_25 1.525(3) . ?
C5_25 H5A_25 1.012(5) . ?
C5_25 H5B_25 1.012(5) . ?

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 Co1 N5 134.6(3) . . ?
N1 Co1 N13 132.8(3) . . ?
N5 Co1 N13 92.6(3) . . ?
N5 Co2 N13 91.2(3) . . ?
N9 Co2 N5 138.8(3) . . ?
N9 Co2 N13 129.8(3) . . ?
N1 P1 N2_1 112.2(3) . . ?
N1 P1 N2_4 111.7(3) . . ?
N1 P1 N2_5 122.1(4) . . ?
N2_1 P1 N2_4 107.8(3) . . ?
N2_1 P1 N2_5 101.4(3) . . ?
N2_5 P1 N2_4 100.2(3) . . ?
N9 P3 N2_8 118.3(3) . . ?
N9 P3 N2_9 111.3(3) . . ?
N9 P3 N2_10 114.3(3) . . ?
N2_8 P3 N2_10 100.9(3) . . ?
N2_9 P3 N2_8 102.1(3) . . ?
N2_9 P3 N2_10 108.7(3) . . ?
N13 P4 N2_2 113.1(4) . . ?
N13 P4 N2_3 110.7(3) . . ?
N13 P4 N2_22 117.9(4) . . ?
N2_2 P4 N2_22 101.6(3) . . ?
N2_3 P4 N2_2 108.5(3) . . ?
N2_3 P4 N2_22 104.2(3) . . ?
P1 N1 Co1 124.0(5) . . ?
Co1 N5 Co2 89.59(18) . . ?
P2 N5 Co1 134.2(5) . . ?
P2 N5 Co2 130.7(4) . . ?
P3 N9 Co2 153.8(4) . . ?
Co1 N13 Co2 85.2(3) . . ?
P4 N13 Co1 137.4(5) . . ?
P4 N13 Co2 126.1(4) . . ?
N17 Co3 N21 134.5(3) . . ?
N17 Co3 N29 132.9(3) . . ?
N21 Co3 N29 92.5(3) . . ?
N25 Co4 N21 132.7(3) . . ?
N25 Co4 N29 134.6(3) . . ?
N29 Co4 N21 92.7(3) . . ?
N17 P5 N2_11 115.9(3) . . ?
N17 P5 N2_12 113.3(3) . . ?
N17 P5 N2_14 115.0(3) . . ?
N2_11 P5 N2_12 100.7(3) . . ?
N2_11 P5 N2_14 100.1(3) . . ?
N2_12 P5 N2_14 110.3(3) . . ?
N25 P7 N2_16 122.3(7) . . ?
N25 P7 N2_17 122.8(5) . . ?
N25 P7 N2_18 110.9(4) . . ?
N25 P7 N2_19 109.7(4) . . ?
N2_16 P7 N2_18 101.2(6) . . ?
N2_16 P7 N2_19 102.9(6) . . ?
N2_17 P7 N2_18 100.8(4) . . ?
N2_19 P7 N2_17 102.7(4) . . ?
N2_19 P7 N2_18 109.1(3) . . ?
P5 N17 Co3 149.1(4) . . ?
Co3 N21 Co4 84.5(3) . . ?
P6 N21 Co3 131.2(5) . . ?
P6 N21 Co4 134.6(5) . . ?
P7 N25 Co4 128.7(6) . . ?
Co4 N29 Co3 84.5(3) . . ?
P8 N29 Co3 130.0(4) . . ?
P8 N29 Co4 145.5(5) . . ?
N5 P2 N2_6 111.6(4) . . ?
N5 P2 N2_7 118.1(4) . . ?
N5 P2 N2_24 112.2(3) . . ?
N2_6 P2 N2_7 105.8(3) . . ?
N2_6 P2 N2_24 107.5(3) . . ?
N2_7 P2 N2_24 100.6(3) . . ?
N21 P6 N2_15 117.0(4) . . ?
N21 P6 N2_20 113.4(4) . . ?
N21 P6 N2_25 112.9(4) . . ?
N2_15 P6 N2_20 99.9(3) . . ?
N2_25 P6 N2_15 104.7(3) . . ?
N2_25 P6 N2_20 107.8(3) . . ?
N29 P8 N2_13 117.5(4) . . ?
N29 P8 N2_21 112.2(3) . . ?
N29 P8 N2_23 112.4(3) . . ?
N2_13 P8 N2_21 100.5(3) . . ?
N2_13 P8 N2_23 102.2(3) . . ?
N2_21 P8 N2_23 111.1(3) . . ?
C1_1 N2_1 P1 122.2(4) . . ?
C1_1 N2_1 C5_1 111.2(2) . . ?
C5_1 N2_1 P1 125.7(4) . . ?
N2_1 C1_1 H1A_1 109.6 . . ?
N2_1 C1_1 H1B_1 109.6 . . ?
N2_1 C1_1 C2_1 110.5(3) . . ?
H1A_1 C1_1 H1B_1 108.1 . . ?
C2_1 C1_1 H1A_1 109.6 . . ?
C2_1 C1_1 H1B_1 109.6 . . ?
C1_1 C2_1 H2A_1 109.4 . . ?
C1_1 C2_1 H2B_1 109.4 . . ?
C1_1 C2_1 C3_1 111.0(3) . . ?
H2A_1 C2_1 H2B_1 108.0 . . ?
C3_1 C2_1 H2A_1 109.4 . . ?
C3_1 C2_1 H2B_1 109.4 . . ?
C2_1 C3_1 H3A_1 109.7 . . ?
C2_1 C3_1 H3B_1 109.7 . . ?
H3A_1 C3_1 H3B_1 108.2 . . ?
C4_1 C3_1 C2_1 109.9(3) . . ?
C4_1 C3_1 H3A_1 109.7 . . ?
C4_1 C3_1 H3B_1 109.7 . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 108.0 . . ?
C5_1 C4_1 C3_1 110.9(3) . . ?
C5_1 C4_1 H4A_1 109.5 . . ?
C5_1 C4_1 H4B_1 109.5 . . ?
N2_1 C5_1 C4_1 110.5(3) . . ?
N2_1 C5_1 H5A_1 109.5 . . ?
N2_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 108.1 . . ?
C1_2 N2_2 P4 124.4(3) . . ?
C1_2 N2_2 C5_2 111.0(2) . . ?
C5_2 N2_2 P4 118.2(3) . . ?
N2_2 C1_2 H1A_2 109.6 . . ?
N2_2 C1_2 H1B_2 109.6 . . ?
N2_2 C1_2 C2_2 110.3(3) . . ?
H1A_2 C1_2 H1B_2 108.1 . . ?
C2_2 C1_2 H1A_2 109.6 . . ?
C2_2 C1_2 H1B_2 109.6 . . ?
C1_2 C2_2 H2A_2 109.4 . . ?
C1_2 C2_2 H2B_2 109.4 . . ?
C1_2 C2_2 C3_2 111.1(3) . . ?
H2A_2 C2_2 H2B_2 108.0 . . ?
C3_2 C2_2 H2A_2 109.4 . . ?
C3_2 C2_2 H2B_2 109.4 . . ?
C2_2 C3_2 H3A_2 109.6 . . ?
C2_2 C3_2 H3B_2 109.6 . . ?
H3A_2 C3_2 H3B_2 108.2 . . ?
C4_2 C3_2 C2_2 110.1(3) . . ?
C4_2 C3_2 H3A_2 109.6 . . ?
C4_2 C3_2 H3B_2 109.6 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 108.1 . . ?
C5_2 C4_2 C3_2 110.8(3) . . ?
C5_2 C4_2 H4A_2 109.5 . . ?
C5_2 C4_2 H4B_2 109.5 . . ?
N2_2 C5_2 C4_2 110.3(3) . . ?
N2_2 C5_2 H5A_2 109.6 . . ?
N2_2 C5_2 H5B_2 109.6 . . ?
C4_2 C5_2 H5A_2 109.6 . . ?
C4_2 C5_2 H5B_2 109.6 . . ?
H5A_2 C5_2 H5B_2 108.1 . . ?
C1_3 N2_3 P4 124.8(3) . . ?
C1_3 N2_3 C5_3 111.5(2) . . ?
C5_3 N2_3 P4 123.8(3) . . ?
N2_3 C1_3 H1A_3 109.5 . . ?
N2_3 C1_3 H1B_3 109.5 . . ?
N2_3 C1_3 C2_3 110.8(3) . . ?
H1A_3 C1_3 H1B_3 108.1 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
C1_3 C2_3 H2A_3 109.4 . . ?
C1_3 C2_3 H2B_3 109.4 . . ?
C1_3 C2_3 C3_3 111.3(3) . . ?
H2A_3 C2_3 H2B_3 108.0 . . ?
C3_3 C2_3 H2A_3 109.4 . . ?
C3_3 C2_3 H2B_3 109.4 . . ?
C2_3 C3_3 H3A_3 109.6 . . ?
C2_3 C3_3 H3B_3 109.6 . . ?
H3A_3 C3_3 H3B_3 108.2 . . ?
C4_3 C3_3 C2_3 110.1(3) . . ?
C4_3 C3_3 H3A_3 109.6 . . ?
C4_3 C3_3 H3B_3 109.6 . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 108.1 . . ?
C5_3 C4_3 C3_3 110.7(3) . . ?
C5_3 C4_3 H4A_3 109.5 . . ?
C5_3 C4_3 H4B_3 109.5 . . ?
N2_3 C5_3 C4_3 110.3(3) . . ?
N2_3 C5_3 H5A_3 109.6 . . ?
N2_3 C5_3 H5B_3 109.6 . . ?
C4_3 C5_3 H5A_3 109.6 . . ?
C4_3 C5_3 H5B_3 109.6 . . ?
H5A_3 C5_3 H5B_3 108.1 . . ?
C1_4 N2_4 P1 113.9(3) . . ?
C1_4 N2_4 C5_4 110.9(2) . . ?
C5_4 N2_4 P1 122.3(3) . . ?
N2_4 C1_4 H1A_4 109.5 . . ?
N2_4 C1_4 H1B_4 109.5 . . ?
N2_4 C1_4 C2_4 110.6(3) . . ?
H1A_4 C1_4 H1B_4 108.1 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
C1_4 C2_4 H2A_4 109.4 . . ?
C1_4 C2_4 H2B_4 109.4 . . ?
C1_4 C2_4 C3_4 111.1(3) . . ?
H2A_4 C2_4 H2B_4 108.0 . . ?
C3_4 C2_4 H2A_4 109.4 . . ?
C3_4 C2_4 H2B_4 109.4 . . ?
C2_4 C3_4 H3A_4 109.7 . . ?
C2_4 C3_4 H3B_4 109.7 . . ?
H3A_4 C3_4 H3B_4 108.2 . . ?
C4_4 C3_4 C2_4 109.9(3) . . ?
C4_4 C3_4 H3A_4 109.7 . . ?
C4_4 C3_4 H3B_4 109.7 . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 108.1 . . ?
C5_4 C4_4 C3_4 110.9(3) . . ?
C5_4 C4_4 H4A_4 109.5 . . ?
C5_4 C4_4 H4B_4 109.5 . . ?
N2_4 C5_4 C4_4 110.5(3) . . ?
N2_4 C5_4 H5A_4 109.6 . . ?
N2_4 C5_4 H5B_4 109.6 . . ?
C4_4 C5_4 H5A_4 109.6 . . ?
C4_4 C5_4 H5B_4 109.6 . . ?
H5A_4 C5_4 H5B_4 108.1 . . ?
C1_5 N2_5 P1 112.3(3) . . ?
C1_5 N2_5 C5_5 110.9(3) . . ?
C5_5 N2_5 P1 115.4(4) . . ?
N2_5 C1_5 H1A_5 109.5 . . ?
N2_5 C1_5 H1B_5 109.5 . . ?
N2_5 C1_5 C2_5 110.7(3) . . ?
H1A_5 C1_5 H1B_5 108.1 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
C1_5 C2_5 H2A_5 109.4 . . ?
C1_5 C2_5 H2B_5 109.4 . . ?
C1_5 C2_5 C3_5 111.2(3) . . ?
H2A_5 C2_5 H2B_5 108.0 . . ?
C3_5 C2_5 H2A_5 109.4 . . ?
C3_5 C2_5 H2B_5 109.4 . . ?
C2_5 C3_5 H3A_5 109.7 . . ?
C2_5 C3_5 H3B_5 109.7 . . ?
H3A_5 C3_5 H3B_5 108.2 . . ?
C4_5 C3_5 C2_5 109.9(3) . . ?
C4_5 C3_5 H3A_5 109.7 . . ?
C4_5 C3_5 H3B_5 109.7 . . ?
C3_5 C4_5 H4A_5 109.4 . . ?
C3_5 C4_5 H4B_5 109.4 . . ?
H4A_5 C4_5 H4B_5 108.0 . . ?
C5_5 C4_5 C3_5 111.0(3) . . ?
C5_5 C4_5 H4A_5 109.4 . . ?
C5_5 C4_5 H4B_5 109.4 . . ?
N2_5 C5_5 C4_5 110.6(3) . . ?
N2_5 C5_5 H5A_5 109.5 . . ?
N2_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 108.1 . . ?
C1_6 N2_6 P2 122.5(4) . . ?
C1_6 N2_6 C5_6 111.7(2) . . ?
C5_6 N2_6 P2 125.8(4) . . ?
N2_6 C1_6 H1A_6 109.5 . . ?
N2_6 C1_6 H1B_6 109.5 . . ?
N2_6 C1_6 C2_6 110.6(3) . . ?
H1A_6 C1_6 H1B_6 108.1 . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
C1_6 C2_6 H2A_6 109.4 . . ?
C1_6 C2_6 H2B_6 109.4 . . ?
C1_6 C2_6 C3_6 111.0(3) . . ?
H2A_6 C2_6 H2B_6 108.0 . . ?
C3_6 C2_6 H2A_6 109.4 . . ?
C3_6 C2_6 H2B_6 109.4 . . ?
C2_6 C3_6 H3A_6 109.6 . . ?
C2_6 C3_6 H3B_6 109.6 . . ?
H3A_6 C3_6 H3B_6 108.1 . . ?
C4_6 C3_6 C2_6 110.1(3) . . ?
C4_6 C3_6 H3A_6 109.6 . . ?
C4_6 C3_6 H3B_6 109.6 . . ?
C3_6 C4_6 H4A_6 109.4 . . ?
C3_6 C4_6 H4B_6 109.4 . . ?
H4A_6 C4_6 H4B_6 108.0 . . ?
C5_6 C4_6 C3_6 111.0(3) . . ?
C5_6 C4_6 H4A_6 109.4 . . ?
C5_6 C4_6 H4B_6 109.4 . . ?
N2_6 C5_6 C4_6 110.4(3) . . ?
N2_6 C5_6 H5A_6 109.6 . . ?
N2_6 C5_6 H5B_6 109.6 . . ?
C4_6 C5_6 H5A_6 109.6 . . ?
C4_6 C5_6 H5B_6 109.6 . . ?
H5A_6 C5_6 H5B_6 108.1 . . ?
C1_7 N2_7 P2 118.0(3) . . ?
C1_7 N2_7 C5_7 110.8(3) . . ?
C5_7 N2_7 P2 121.2(3) . . ?
N2_7 C1_7 H1A_7 109.6 . . ?
N2_7 C1_7 H1B_7 109.6 . . ?
N2_7 C1_7 C2_7 110.3(3) . . ?
H1A_7 C1_7 H1B_7 108.1 . . ?
C2_7 C1_7 H1A_7 109.6 . . ?
C2_7 C1_7 H1B_7 109.6 . . ?
C1_7 C2_7 H2A_7 109.4 . . ?
C1_7 C2_7 H2B_7 109.4 . . ?
C1_7 C2_7 C3_7 111.2(3) . . ?
H2A_7 C2_7 H2B_7 108.0 . . ?
C3_7 C2_7 H2A_7 109.4 . . ?
C3_7 C2_7 H2B_7 109.4 . . ?
C2_7 C3_7 H3A_7 109.6 . . ?
C2_7 C3_7 H3B_7 109.6 . . ?
H3A_7 C3_7 H3B_7 108.1 . . ?
C4_7 C3_7 C2_7 110.2(3) . . ?
C4_7 C3_7 H3A_7 109.6 . . ?
C4_7 C3_7 H3B_7 109.6 . . ?
C3_7 C4_7 H4A_7 109.4 . . ?
C3_7 C4_7 H4B_7 109.4 . . ?
H4A_7 C4_7 H4B_7 108.0 . . ?
C5_7 C4_7 C3_7 111.0(3) . . ?
C5_7 C4_7 H4A_7 109.4 . . ?
C5_7 C4_7 H4B_7 109.4 . . ?
N2_7 C5_7 C4_7 110.1(3) . . ?
N2_7 C5_7 H5A_7 109.6 . . ?
N2_7 C5_7 H5B_7 109.6 . . ?
C4_7 C5_7 H5A_7 109.6 . . ?
C4_7 C5_7 H5B_7 109.6 . . ?
H5A_7 C5_7 H5B_7 108.2 . . ?
C1_8 N2_8 P3 118.0(3) . . ?
C1_8 N2_8 C5_8 110.7(2) . . ?
C5_8 N2_8 P3 117.7(3) . . ?
N2_8 C1_8 H1A_8 109.6 . . ?
N2_8 C1_8 H1B_8 109.6 . . ?
N2_8 C1_8 C2_8 110.4(3) . . ?
H1A_8 C1_8 H1B_8 108.1 . . ?
C2_8 C1_8 H1A_8 109.6 . . ?
C2_8 C1_8 H1B_8 109.6 . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 C3_8 110.8(3) . . ?
H2A_8 C2_8 H2B_8 108.1 . . ?
C3_8 C2_8 H2A_8 109.5 . . ?
C3_8 C2_8 H2B_8 109.5 . . ?
C2_8 C3_8 H3A_8 109.7 . . ?
C2_8 C3_8 H3B_8 109.7 . . ?
H3A_8 C3_8 H3B_8 108.2 . . ?
C4_8 C3_8 C2_8 109.9(3) . . ?
C4_8 C3_8 H3A_8 109.7 . . ?
C4_8 C3_8 H3B_8 109.7 . . ?
C3_8 C4_8 H4A_8 109.4 . . ?
C3_8 C4_8 H4B_8 109.4 . . ?
H4A_8 C4_8 H4B_8 108.0 . . ?
C5_8 C4_8 C3_8 111.3(3) . . ?
C5_8 C4_8 H4A_8 109.4 . . ?
C5_8 C4_8 H4B_8 109.4 . . ?
N2_8 C5_8 C4_8 110.8(3) . . ?
N2_8 C5_8 H5A_8 109.5 . . ?
N2_8 C5_8 H5B_8 109.5 . . ?
C4_8 C5_8 H5A_8 109.5 . . ?
C4_8 C5_8 H5B_8 109.5 . . ?
H5A_8 C5_8 H5B_8 108.1 . . ?
C1_9 N2_9 P3 123.6(4) . . ?
C1_9 N2_9 C5_9 111.4(2) . . ?
C5_9 N2_9 P3 124.9(4) . . ?
N2_9 C1_9 H1A_9 109.5 . . ?
N2_9 C1_9 H1B_9 109.5 . . ?
N2_9 C1_9 C2_9 110.6(3) . . ?
H1A_9 C1_9 H1B_9 108.1 . . ?
C2_9 C1_9 H1A_9 109.5 . . ?
C2_9 C1_9 H1B_9 109.5 . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 C3_9 110.9(3) . . ?
H2A_9 C2_9 H2B_9 108.0 . . ?
C3_9 C2_9 H2A_9 109.5 . . ?
C3_9 C2_9 H2B_9 109.5 . . ?
C2_9 C3_9 H3A_9 109.7 . . ?
C2_9 C3_9 H3B_9 109.7 . . ?
H3A_9 C3_9 H3B_9 108.2 . . ?
C4_9 C3_9 C2_9 110.0(3) . . ?
C4_9 C3_9 H3A_9 109.7 . . ?
C4_9 C3_9 H3B_9 109.7 . . ?
C3_9 C4_9 H4A_9 109.4 . . ?
C3_9 C4_9 H4B_9 109.4 . . ?
H4A_9 C4_9 H4B_9 108.0 . . ?
C5_9 C4_9 C3_9 111.0(3) . . ?
C5_9 C4_9 H4A_9 109.4 . . ?
C5_9 C4_9 H4B_9 109.4 . . ?
N2_9 C5_9 C4_9 110.5(3) . . ?
N2_9 C5_9 H5A_9 109.5 . . ?
N2_9 C5_9 H5B_9 109.5 . . ?
C4_9 C5_9 H5A_9 109.5 . . ?
C4_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5B_9 108.1 . . ?
C1_10 N2_10 P3 114.0(3) . . ?
C1_10 N2_10 C5_10 111.2(2) . . ?
C5_10 N2_10 P3 120.9(3) . . ?
N2_10 C1_10 H1A_10 109.3 . . ?
N2_10 C1_10 H1B_10 109.3 . . ?
N2_10 C1_10 C2_10 111.4(3) . . ?
H1A_10 C1_10 H1B_10 108.0 . . ?
C2_10 C1_10 H1A_10 109.3 . . ?
C2_10 C1_10 H1B_10 109.3 . . ?
C1_10 C2_10 H2A_10 109.4 . . ?
C1_10 C2_10 H2B_10 109.4 . . ?
C1_10 C2_10 C3_10 111.4(3) . . ?
H2A_10 C2_10 H2B_10 108.0 . . ?
C3_10 C2_10 H2A_10 109.4 . . ?
C3_10 C2_10 H2B_10 109.4 . . ?
C2_10 C3_10 H3A_10 109.8 . . ?
C2_10 C3_10 H3B_10 109.8 . . ?
C2_10 C3_10 C4_10 109.4(3) . . ?
H3A_10 C3_10 H3B_10 108.2 . . ?
C4_10 C3_10 H3A_10 109.8 . . ?
C4_10 C3_10 H3B_10 109.8 . . ?
C3_10 C4_10 H4A_10 109.5 . . ?
C3_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 108.1 . . ?
C5_10 C4_10 C3_10 110.5(3) . . ?
C5_10 C4_10 H4A_10 109.5 . . ?
C5_10 C4_10 H4B_10 109.5 . . ?
N2_10 C5_10 C4_10 110.6(3) . . ?
N2_10 C5_10 H5A_10 109.5 . . ?
N2_10 C5_10 H5B_10 109.5 . . ?
C4_10 C5_10 H5A_10 109.5 . . ?
C4_10 C5_10 H5B_10 109.5 . . ?
H5A_10 C5_10 H5B_10 108.1 . . ?
C1_11 N2_11 P5 117.1(4) . . ?
C1_11 N2_11 C5_11 110.8(3) . . ?
C5_11 N2_11 P5 118.2(4) . . ?
N2_11 C1_11 H1A_11 109.5 . . ?
N2_11 C1_11 H1B_11 109.5 . . ?
N2_11 C1_11 C2_11 110.6(3) . . ?
H1A_11 C1_11 H1B_11 108.1 . . ?
C2_11 C1_11 H1A_11 109.5 . . ?
C2_11 C1_11 H1B_11 109.5 . . ?
C1_11 C2_11 H2A_11 109.4 . . ?
C1_11 C2_11 H2B_11 109.4 . . ?
C1_11 C2_11 C3_11 111.3(3) . . ?
H2A_11 C2_11 H2B_11 108.0 . . ?
C3_11 C2_11 H2A_11 109.4 . . ?
C3_11 C2_11 H2B_11 109.4 . . ?
C2_11 C3_11 H3A_11 109.6 . . ?
C2_11 C3_11 H3B_11 109.6 . . ?
C2_11 C3_11 C4_11 110.1(3) . . ?
H3A_11 C3_11 H3B_11 108.2 . . ?
C4_11 C3_11 H3A_11 109.6 . . ?
C4_11 C3_11 H3B_11 109.6 . . ?
C3_11 C4_11 H4A_11 109.5 . . ?
C3_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 108.1 . . ?
C5_11 C4_11 C3_11 110.6(3) . . ?
C5_11 C4_11 H4A_11 109.5 . . ?
C5_11 C4_11 H4B_11 109.5 . . ?
N2_11 C5_11 C4_11 109.9(3) . . ?
N2_11 C5_11 H5A_11 109.7 . . ?
N2_11 C5_11 H5B_11 109.7 . . ?
C4_11 C5_11 H5A_11 109.7 . . ?
C4_11 C5_11 H5B_11 109.7 . . ?
H5A_11 C5_11 H5B_11 108.2 . . ?
C1_12 N2_12 P5 120.3(4) . . ?
C1_12 N2_12 C5_12 111.2(3) . . ?
C5_12 N2_12 P5 122.7(4) . . ?
N2_12 C1_12 H1A_12 109.5 . . ?
N2_12 C1_12 H1B_12 109.5 . . ?
N2_12 C1_12 C2_12 110.8(3) . . ?
H1A_12 C1_12 H1B_12 108.1 . . ?
C2_12 C1_12 H1A_12 109.5 . . ?
C2_12 C1_12 H1B_12 109.5 . . ?
C1_12 C2_12 H2A_12 109.4 . . ?
C1_12 C2_12 H2B_12 109.4 . . ?
C1_12 C2_12 C3_12 111.1(3) . . ?
H2A_12 C2_12 H2B_12 108.0 . . ?
C3_12 C2_12 H2A_12 109.4 . . ?
C3_12 C2_12 H2B_12 109.4 . . ?
C2_12 C3_12 H3A_12 109.7 . . ?
C2_12 C3_12 H3B_12 109.7 . . ?
H3A_12 C3_12 H3B_12 108.2 . . ?
C4_12 C3_12 C2_12 109.8(3) . . ?
C4_12 C3_12 H3A_12 109.7 . . ?
C4_12 C3_12 H3B_12 109.7 . . ?
C3_12 C4_12 H4A_12 109.4 . . ?
C3_12 C4_12 H4B_12 109.4 . . ?
H4A_12 C4_12 H4B_12 108.0 . . ?
C5_12 C4_12 C3_12 111.0(3) . . ?
C5_12 C4_12 H4A_12 109.4 . . ?
C5_12 C4_12 H4B_12 109.4 . . ?
N2_12 C5_12 C4_12 110.7(3) . . ?
N2_12 C5_12 H5A_12 109.5 . . ?
N2_12 C5_12 H5B_12 109.5 . . ?
C4_12 C5_12 H5A_12 109.5 . . ?
C4_12 C5_12 H5B_12 109.5 . . ?
H5A_12 C5_12 H5B_12 108.1 . . ?
C1_13 N2_13 P8 119.6(3) . . ?
C1_13 N2_13 C5_13 110.9(2) . . ?
C5_13 N2_13 P8 116.9(3) . . ?
N2_13 C1_13 H1A_13 109.6 . . ?
N2_13 C1_13 H1B_13 109.6 . . ?
N2_13 C1_13 C2_13 110.4(3) . . ?
H1A_13 C1_13 H1B_13 108.1 . . ?
C2_13 C1_13 H1A_13 109.6 . . ?
C2_13 C1_13 H1B_13 109.6 . . ?
C1_13 C2_13 H2A_13 109.4 . . ?
C1_13 C2_13 H2B_13 109.4 . . ?
C1_13 C2_13 C3_13 111.3(3) . . ?
H2A_13 C2_13 H2B_13 108.0 . . ?
C3_13 C2_13 H2A_13 109.4 . . ?
C3_13 C2_13 H2B_13 109.4 . . ?
C2_13 C3_13 H3A_13 109.6 . . ?
C2_13 C3_13 H3B_13 109.6 . . ?
H3A_13 C3_13 H3B_13 108.1 . . ?
C4_13 C3_13 C2_13 110.3(3) . . ?
C4_13 C3_13 H3A_13 109.6 . . ?
C4_13 C3_13 H3B_13 109.6 . . ?
C3_13 C4_13 H4A_13 109.4 . . ?
C3_13 C4_13 H4B_13 109.4 . . ?
H4A_13 C4_13 H4B_13 108.0 . . ?
C5_13 C4_13 C3_13 111.1(3) . . ?
C5_13 C4_13 H4A_13 109.4 . . ?
C5_13 C4_13 H4B_13 109.4 . . ?
N2_13 C5_13 C4_13 110.1(3) . . ?
N2_13 C5_13 H5A_13 109.6 . . ?
N2_13 C5_13 H5B_13 109.6 . . ?
C4_13 C5_13 H5A_13 109.6 . . ?
C4_13 C5_13 H5B_13 109.6 . . ?
H5A_13 C5_13 H5B_13 108.2 . . ?
C1_14 N2_14 P5 122.3(4) . . ?
C1_14 N2_14 C5_14 111.2(2) . . ?
C5_14 N2_14 P5 113.9(4) . . ?
N2_14 C1_14 H1A_14 109.5 . . ?
N2_14 C1_14 H1B_14 109.5 . . ?
N2_14 C1_14 C2_14 110.9(3) . . ?
H1A_14 C1_14 H1B_14 108.1 . . ?
C2_14 C1_14 H1A_14 109.5 . . ?
C2_14 C1_14 H1B_14 109.5 . . ?
C1_14 C2_14 H2A_14 109.5 . . ?
C1_14 C2_14 H2B_14 109.5 . . ?
C1_14 C2_14 C3_14 110.9(3) . . ?
H2A_14 C2_14 H2B_14 108.0 . . ?
C3_14 C2_14 H2A_14 109.5 . . ?
C3_14 C2_14 H2B_14 109.5 . . ?
C2_14 C3_14 H3A_14 109.8 . . ?
C2_14 C3_14 H3B_14 109.8 . . ?
H3A_14 C3_14 H3B_14 108.2 . . ?
C4_14 C3_14 C2_14 109.5(3) . . ?
C4_14 C3_14 H3A_14 109.8 . . ?
C4_14 C3_14 H3B_14 109.8 . . ?
C3_14 C4_14 H4A_14 109.5 . . ?
C3_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 108.0 . . ?
C5_14 C4_14 C3_14 110.9(3) . . ?
C5_14 C4_14 H4A_14 109.5 . . ?
C5_14 C4_14 H4B_14 109.5 . . ?
N2_14 C5_14 C4_14 111.1(3) . . ?
N2_14 C5_14 H5A_14 109.4 . . ?
N2_14 C5_14 H5B_14 109.4 . . ?
C4_14 C5_14 H5A_14 109.4 . . ?
C4_14 C5_14 H5B_14 109.4 . . ?
H5A_14 C5_14 H5B_14 108.0 . . ?
C1_15 N2_15 P6 120.9(3) . . ?
C1_15 N2_15 C5_15 110.9(3) . . ?
C5_15 N2_15 P6 117.1(3) . . ?
N2_15 C1_15 H1A_15 109.6 . . ?
N2_15 C1_15 H1B_15 109.6 . . ?
N2_15 C1_15 C2_15 110.2(3) . . ?
H1A_15 C1_15 H1B_15 108.1 . . ?
C2_15 C1_15 H1A_15 109.6 . . ?
C2_15 C1_15 H1B_15 109.6 . . ?
C1_15 C2_15 H2A_15 109.4 . . ?
C1_15 C2_15 H2B_15 109.4 . . ?
C1_15 C2_15 C3_15 111.3(3) . . ?
H2A_15 C2_15 H2B_15 108.0 . . ?
C3_15 C2_15 H2A_15 109.4 . . ?
C3_15 C2_15 H2B_15 109.4 . . ?
C2_15 C3_15 H3A_15 109.6 . . ?
C2_15 C3_15 H3B_15 109.6 . . ?
H3A_15 C3_15 H3B_15 108.1 . . ?
C4_15 C3_15 C2_15 110.3(3) . . ?
C4_15 C3_15 H3A_15 109.6 . . ?
C4_15 C3_15 H3B_15 109.6 . . ?
C3_15 C4_15 H4A_15 109.5 . . ?
C3_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 108.1 . . ?
C5_15 C4_15 C3_15 110.8(3) . . ?
C5_15 C4_15 H4A_15 109.5 . . ?
C5_15 C4_15 H4B_15 109.5 . . ?
N2_15 C5_15 C4_15 110.0(3) . . ?
N2_15 C5_15 H5A_15 109.7 . . ?
N2_15 C5_15 H5B_15 109.7 . . ?
C4_15 C5_15 H5A_15 109.7 . . ?
C4_15 C5_15 H5B_15 109.7 . . ?
H5A_15 C5_15 H5B_15 108.2 . . ?
C1_16 N2_16 P7 113.1(9) . . ?
C1_16 N2_16 C5_16 110.8(3) . . ?
C5_16 N2_16 P7 108.2(9) . . ?
N2_16 C1_16 H1A_16 109.6 . . ?
N2_16 C1_16 H1B_16 109.6 . . ?
N2_16 C1_16 C2_16 110.4(3) . . ?
H1A_16 C1_16 H1B_16 108.1 . . ?
C2_16 C1_16 H1A_16 109.6 . . ?
C2_16 C1_16 H1B_16 109.6 . . ?
C1_16 C2_16 H2A_16 109.4 . . ?
C1_16 C2_16 H2B_16 109.4 . . ?
C1_16 C2_16 C3_16 111.2(3) . . ?
H2A_16 C2_16 H2B_16 108.0 . . ?
C3_16 C2_16 H2A_16 109.4 . . ?
C3_16 C2_16 H2B_16 109.4 . . ?
C2_16 C3_16 H3A_16 109.6 . . ?
C2_16 C3_16 H3B_16 109.6 . . ?
H3A_16 C3_16 H3B_16 108.1 . . ?
C4_16 C3_16 C2_16 110.2(3) . . ?
C4_16 C3_16 H3A_16 109.6 . . ?
C4_16 C3_16 H3B_16 109.6 . . ?
C3_16 C4_16 H4A_16 109.5 . . ?
C3_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 108.0 . . ?
C5_16 C4_16 C3_16 110.9(3) . . ?
C5_16 C4_16 H4A_16 109.5 . . ?
C5_16 C4_16 H4B_16 109.5 . . ?
N2_16 C5_16 C4_16 110.2(3) . . ?
N2_16 C5_16 H5A_16 109.6 . . ?
N2_16 C5_16 H5B_16 109.6 . . ?
C4_16 C5_16 H5A_16 109.6 . . ?
C4_16 C5_16 H5B_16 109.6 . . ?
H5A_16 C5_16 H5B_16 108.1 . . ?
C1_17 N2_17 P7 121.9(6) . . ?
C1_17 N2_17 C5_17 110.7(3) . . ?
C5_17 N2_17 P7 126.4(6) . . ?
N2_17 C1_17 H1A_17 109.5 . . ?
N2_17 C1_17 H1B_17 109.5 . . ?
N2_17 C1_17 C2_17 110.7(3) . . ?
H1A_17 C1_17 H1B_17 108.1 . . ?
C2_17 C1_17 H1A_17 109.5 . . ?
C2_17 C1_17 H1B_17 109.5 . . ?
C1_17 C2_17 H2A_17 109.4 . . ?
C1_17 C2_17 H2B_17 109.4 . . ?
C1_17 C2_17 C3_17 111.2(3) . . ?
H2A_17 C2_17 H2B_17 108.0 . . ?
C3_17 C2_17 H2A_17 109.4 . . ?
C3_17 C2_17 H2B_17 109.4 . . ?
C2_17 C3_17 H3A_17 109.7 . . ?
C2_17 C3_17 H3B_17 109.7 . . ?
H3A_17 C3_17 H3B_17 108.2 . . ?
C4_17 C3_17 C2_17 109.9(3) . . ?
C4_17 C3_17 H3A_17 109.7 . . ?
C4_17 C3_17 H3B_17 109.7 . . ?
C3_17 C4_17 H4A_17 109.5 . . ?
C3_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4B_17 108.0 . . ?
C5_17 C4_17 C3_17 110.9(3) . . ?
C5_17 C4_17 H4A_17 109.5 . . ?
C5_17 C4_17 H4B_17 109.5 . . ?
N2_17 C5_17 C4_17 110.4(3) . . ?
N2_17 C5_17 H5A_17 109.6 . . ?
N2_17 C5_17 H5B_17 109.6 . . ?
C4_17 C5_17 H5A_17 109.6 . . ?
C4_17 C5_17 H5B_17 109.6 . . ?
H5A_17 C5_17 H5B_17 108.1 . . ?
C1_18 N2_18 P7 121.7(4) . . ?
C1_18 N2_18 C5_18 111.0(3) . . ?
C5_18 N2_18 P7 115.4(4) . . ?
N2_18 C1_18 H1A_18 109.5 . . ?
N2_18 C1_18 H1B_18 109.5 . . ?
N2_18 C1_18 C2_18 110.8(3) . . ?
H1A_18 C1_18 H1B_18 108.1 . . ?
C2_18 C1_18 H1A_18 109.5 . . ?
C2_18 C1_18 H1B_18 109.5 . . ?
C1_18 C2_18 H2A_18 109.4 . . ?
C1_18 C2_18 H2B_18 109.4 . . ?
C1_18 C2_18 C3_18 111.1(3) . . ?
H2A_18 C2_18 H2B_18 108.0 . . ?
C3_18 C2_18 H2A_18 109.4 . . ?
C3_18 C2_18 H2B_18 109.4 . . ?
C2_18 C3_18 H3A_18 109.7 . . ?
C2_18 C3_18 H3B_18 109.7 . . ?
H3A_18 C3_18 H3B_18 108.2 . . ?
C4_18 C3_18 C2_18 109.7(3) . . ?
C4_18 C3_18 H3A_18 109.7 . . ?
C4_18 C3_18 H3B_18 109.7 . . ?
C3_18 C4_18 H4A_18 109.5 . . ?
C3_18 C4_18 H4B_18 109.5 . . ?
H4A_18 C4_18 H4B_18 108.0 . . ?
C5_18 C4_18 C3_18 110.9(3) . . ?
C5_18 C4_18 H4A_18 109.5 . . ?
C5_18 C4_18 H4B_18 109.5 . . ?
N2_18 C5_18 C4_18 110.6(3) . . ?
N2_18 C5_18 H5A_18 109.5 . . ?
N2_18 C5_18 H5B_18 109.5 . . ?
C4_18 C5_18 H5A_18 109.5 . . ?
C4_18 C5_18 H5B_18 109.5 . . ?
H5A_18 C5_18 H5B_18 108.1 . . ?
C1_19 N2_19 P7 125.2(4) . . ?
C1_19 N2_19 C5_19 111.2(2) . . ?
C5_19 N2_19 P7 122.1(4) . . ?
N2_19 C1_19 H1A_19 109.5 . . ?
N2_19 C1_19 H1B_19 109.5 . . ?
N2_19 C1_19 C2_19 110.7(3) . . ?
H1A_19 C1_19 H1B_19 108.1 . . ?
C2_19 C1_19 H1A_19 109.5 . . ?
C2_19 C1_19 H1B_19 109.5 . . ?
C1_19 C2_19 H2A_19 109.4 . . ?
C1_19 C2_19 H2B_19 109.4 . . ?
C1_19 C2_19 C3_19 111.1(3) . . ?
H2A_19 C2_19 H2B_19 108.0 . . ?
C3_19 C2_19 H2A_19 109.4 . . ?
C3_19 C2_19 H2B_19 109.4 . . ?
C2_19 C3_19 H3A_19 109.7 . . ?
C2_19 C3_19 H3B_19 109.7 . . ?
H3A_19 C3_19 H3B_19 108.2 . . ?
C4_19 C3_19 C2_19 110.0(3) . . ?
C4_19 C3_19 H3A_19 109.7 . . ?
C4_19 C3_19 H3B_19 109.7 . . ?
C3_19 C4_19 H4A_19 109.5 . . ?
C3_19 C4_19 H4B_19 109.5 . . ?
H4A_19 C4_19 H4B_19 108.1 . . ?
C5_19 C4_19 C3_19 110.8(3) . . ?
C5_19 C4_19 H4A_19 109.5 . . ?
C5_19 C4_19 H4B_19 109.5 . . ?
N2_19 C5_19 C4_19 110.1(3) . . ?
N2_19 C5_19 H5A_19 109.6 . . ?
N2_19 C5_19 H5B_19 109.6 . . ?
C4_19 C5_19 H5A_19 109.6 . . ?
C4_19 C5_19 H5B_19 109.6 . . ?
H5A_19 C5_19 H5B_19 108.1 . . ?
C1_20 N2_20 P6 119.5(4) . . ?
C1_20 N2_20 C5_20 111.3(2) . . ?
C5_20 N2_20 P6 127.2(4) . . ?
N2_20 C1_20 H1A_20 109.5 . . ?
N2_20 C1_20 H1B_20 109.5 . . ?
N2_20 C1_20 C2_20 110.8(3) . . ?
H1A_20 C1_20 H1B_20 108.1 . . ?
C2_20 C1_20 H1A_20 109.5 . . ?
C2_20 C1_20 H1B_20 109.5 . . ?
C1_20 C2_20 H2A_20 109.4 . . ?
C1_20 C2_20 H2B_20 109.4 . . ?
C1_20 C2_20 C3_20 111.4(3) . . ?
H2A_20 C2_20 H2B_20 108.0 . . ?
C3_20 C2_20 H2A_20 109.4 . . ?
C3_20 C2_20 H2B_20 109.4 . . ?
C2_20 C3_20 H3A_20 109.7 . . ?
C2_20 C3_20 H3B_20 109.7 . . ?
C2_20 C3_20 C4_20 109.9(3) . . ?
H3A_20 C3_20 H3B_20 108.2 . . ?
C4_20 C3_20 H3A_20 109.7 . . ?
C4_20 C3_20 H3B_20 109.7 . . ?
C3_20 C4_20 H4A_20 109.5 . . ?
C3_20 C4_20 H4B_20 109.5 . . ?
H4A_20 C4_20 H4B_20 108.1 . . ?
C5_20 C4_20 C3_20 110.6(3) . . ?
C5_20 C4_20 H4A_20 109.5 . . ?
C5_20 C4_20 H4B_20 109.5 . . ?
N2_20 C5_20 C4_20 110.3(3) . . ?
N2_20 C5_20 H5A_20 109.6 . . ?
N2_20 C5_20 H5B_20 109.6 . . ?
C4_20 C5_20 H5A_20 109.6 . . ?
C4_20 C5_20 H5B_20 109.6 . . ?
H5A_20 C5_20 H5B_20 108.1 . . ?
C1_21 N2_21 P8 120.8(3) . . ?
C1_21 N2_21 C5_21 111.0(2) . . ?
C5_21 N2_21 P8 122.0(3) . . ?
N2_21 C1_21 H1A_21 109.5 . . ?
N2_21 C1_21 H1B_21 109.5 . . ?
N2_21 C1_21 C2_21 110.7(3) . . ?
H1A_21 C1_21 H1B_21 108.1 . . ?
C2_21 C1_21 H1A_21 109.5 . . ?
C2_21 C1_21 H1B_21 109.5 . . ?
C1_21 C2_21 H2A_21 109.4 . . ?
C1_21 C2_21 H2B_21 109.4 . . ?
C1_21 C2_21 C3_21 111.2(3) . . ?
H2A_21 C2_21 H2B_21 108.0 . . ?
C3_21 C2_21 H2A_21 109.4 . . ?
C3_21 C2_21 H2B_21 109.4 . . ?
C2_21 C3_21 H3A_21 109.7 . . ?
C2_21 C3_21 H3B_21 109.7 . . ?
H3A_21 C3_21 H3B_21 108.2 . . ?
C4_21 C3_21 C2_21 109.9(3) . . ?
C4_21 C3_21 H3A_21 109.7 . . ?
C4_21 C3_21 H3B_21 109.7 . . ?
C3_21 C4_21 H4A_21 109.5 . . ?
C3_21 C4_21 H4B_21 109.5 . . ?
H4A_21 C4_21 H4B_21 108.1 . . ?
C5_21 C4_21 C3_21 110.7(3) . . ?
C5_21 C4_21 H4A_21 109.5 . . ?
C5_21 C4_21 H4B_21 109.5 . . ?
N2_21 C5_21 C4_21 110.4(3) . . ?
N2_21 C5_21 H5A_21 109.6 . . ?
N2_21 C5_21 H5B_21 109.6 . . ?
C4_21 C5_21 H5A_21 109.6 . . ?
C4_21 C5_21 H5B_21 109.6 . . ?
H5A_21 C5_21 H5B_21 108.1 . . ?
C1_22 N2_22 P4 117.3(3) . . ?
C1_22 N2_22 C5_22 110.7(2) . . ?
C5_22 N2_22 P4 119.1(3) . . ?
N2_22 C1_22 H1A_22 109.5 . . ?
N2_22 C1_22 H1B_22 109.5 . . ?
N2_22 C1_22 C2_22 110.5(3) . . ?
H1A_22 C1_22 H1B_22 108.1 . . ?
C2_22 C1_22 H1A_22 109.5 . . ?
C2_22 C1_22 H1B_22 109.5 . . ?
C1_22 C2_22 H2A_22 109.4 . . ?
C1_22 C2_22 H2B_22 109.4 . . ?
C1_22 C2_22 C3_22 111.2(3) . . ?
H2A_22 C2_22 H2B_22 108.0 . . ?
C3_22 C2_22 H2A_22 109.4 . . ?
C3_22 C2_22 H2B_22 109.4 . . ?
C2_22 C3_22 H3A_22 109.6 . . ?
C2_22 C3_22 H3B_22 109.6 . . ?
H3A_22 C3_22 H3B_22 108.1 . . ?
C4_22 C3_22 C2_22 110.2(3) . . ?
C4_22 C3_22 H3A_22 109.6 . . ?
C4_22 C3_22 H3B_22 109.6 . . ?
C3_22 C4_22 H4A_22 109.4 . . ?
C3_22 C4_22 H4B_22 109.4 . . ?
H4A_22 C4_22 H4B_22 108.0 . . ?
C5_22 C4_22 C3_22 111.1(3) . . ?
C5_22 C4_22 H4A_22 109.4 . . ?
C5_22 C4_22 H4B_22 109.4 . . ?
N2_22 C5_22 C4_22 110.2(2) . . ?
N2_22 C5_22 H5A_22 109.6 . . ?
N2_22 C5_22 H5B_22 109.6 . . ?
C4_22 C5_22 H5A_22 109.6 . . ?
C4_22 C5_22 H5B_22 109.6 . . ?
H5A_22 C5_22 H5B_22 108.1 . . ?
C1_23 N2_23 P8 122.4(3) . . ?
C1_23 N2_23 C5_23 111.1(2) . . ?
C5_23 N2_23 P8 115.0(3) . . ?
N2_23 C1_23 H1A_23 109.5 . . ?
N2_23 C1_23 H1B_23 109.5 . . ?
N2_23 C1_23 C2_23 110.7(3) . . ?
H1A_23 C1_23 H1B_23 108.1 . . ?
C2_23 C1_23 H1A_23 109.5 . . ?
C2_23 C1_23 H1B_23 109.5 . . ?
C1_23 C2_23 H2A_23 109.4 . . ?
C1_23 C2_23 H2B_23 109.4 . . ?
C1_23 C2_23 C3_23 111.0(3) . . ?
H2A_23 C2_23 H2B_23 108.0 . . ?
C3_23 C2_23 H2A_23 109.4 . . ?
C3_23 C2_23 H2B_23 109.4 . . ?
C2_23 C3_23 H3A_23 109.7 . . ?
C2_23 C3_23 H3B_23 109.7 . . ?
H3A_23 C3_23 H3B_23 108.2 . . ?
C4_23 C3_23 C2_23 109.8(3) . . ?
C4_23 C3_23 H3A_23 109.7 . . ?
C4_23 C3_23 H3B_23 109.7 . . ?
C3_23 C4_23 H4A_23 109.4 . . ?
C3_23 C4_23 H4B_23 109.4 . . ?
H4A_23 C4_23 H4B_23 108.0 . . ?
C5_23 C4_23 C3_23 111.0(3) . . ?
C5_23 C4_23 H4A_23 109.4 . . ?
C5_23 C4_23 H4B_23 109.4 . . ?
N2_23 C5_23 C4_23 110.7(3) . . ?
N2_23 C5_23 H5A_23 109.5 . . ?
N2_23 C5_23 H5B_23 109.5 . . ?
C4_23 C5_23 H5A_23 109.5 . . ?
C4_23 C5_23 H5B_23 109.5 . . ?
H5A_23 C5_23 H5B_23 108.1 . . ?
C1_24 N2_24 P2 126.8(4) . . ?
C1_24 N2_24 C5_24 111.3(2) . . ?
C5_24 N2_24 P2 120.5(4) . . ?
N2_24 C1_24 H1A_24 109.5 . . ?
N2_24 C1_24 H1B_24 109.5 . . ?
N2_24 C1_24 C2_24 110.5(3) . . ?
H1A_24 C1_24 H1B_24 108.1 . . ?
C2_24 C1_24 H1A_24 109.5 . . ?
C2_24 C1_24 H1B_24 109.5 . . ?
C1_24 C2_24 H2A_24 109.4 . . ?
C1_24 C2_24 H2B_24 109.4 . . ?
C1_24 C2_24 C3_24 111.1(3) . . ?
H2A_24 C2_24 H2B_24 108.0 . . ?
C3_24 C2_24 H2A_24 109.4 . . ?
C3_24 C2_24 H2B_24 109.4 . . ?
C2_24 C3_24 H3A_24 109.7 . . ?
C2_24 C3_24 H3B_24 109.7 . . ?
H3A_24 C3_24 H3B_24 108.2 . . ?
C4_24 C3_24 C2_24 110.0(3) . . ?
C4_24 C3_24 H3A_24 109.7 . . ?
C4_24 C3_24 H3B_24 109.7 . . ?
C3_24 C4_24 H4A_24 109.5 . . ?
C3_24 C4_24 H4B_24 109.5 . . ?
H4A_24 C4_24 H4B_24 108.1 . . ?
C5_24 C4_24 C3_24 110.8(3) . . ?
C5_24 C4_24 H4A_24 109.5 . . ?
C5_24 C4_24 H4B_24 109.5 . . ?
N2_24 C5_24 C4_24 110.3(3) . . ?
N2_24 C5_24 H5A_24 109.6 . . ?
N2_24 C5_24 H5B_24 109.6 . . ?
C4_24 C5_24 H5A_24 109.6 . . ?
C4_24 C5_24 H5B_24 109.6 . . ?
H5A_24 C5_24 H5B_24 108.1 . . ?
C1_25 N2_25 P6 125.2(4) . . ?
C1_25 N2_25 C5_25 111.4(3) . . ?
C5_25 N2_25 P6 123.4(4) . . ?
N2_25 C1_25 H1A_25 109.5 . . ?
N2_25 C1_25 H1B_25 109.5 . . ?
N2_25 C1_25 C2_25 110.7(3) . . ?
H1A_25 C1_25 H1B_25 108.1 . . ?
C2_25 C1_25 H1A_25 109.5 . . ?
C2_25 C1_25 H1B_25 109.5 . . ?
C1_25 C2_25 H2A_25 109.4 . . ?
C1_25 C2_25 H2B_25 109.4 . . ?
C1_25 C2_25 C3_25 111.4(3) . . ?
H2A_25 C2_25 H2B_25 108.0 . . ?
C3_25 C2_25 H2A_25 109.4 . . ?
C3_25 C2_25 H2B_25 109.4 . . ?
C2_25 C3_25 H3A_25 109.6 . . ?
C2_25 C3_25 H3B_25 109.6 . . ?
H3A_25 C3_25 H3B_25 108.1 . . ?
C4_25 C3_25 C2_25 110.2(3) . . ?
C4_25 C3_25 H3A_25 109.6 . . ?
C4_25 C3_25 H3B_25 109.6 . . ?
C3_25 C4_25 H4A_25 109.5 . . ?
C3_25 C4_25 H4B_25 109.5 . . ?
H4A_25 C4_25 H4B_25 108.1 . . ?
C5_25 C4_25 C3_25 110.8(3) . . ?
C5_25 C4_25 H4A_25 109.5 . . ?
C5_25 C4_25 H4B_25 109.5 . . ?
N2_25 C5_25 C4_25 110.3(3) . . ?
N2_25 C5_25 H5A_25 109.6 . . ?
N2_25 C5_25 H5B_25 109.6 . . ?
C4_25 C5_25 H5A_25 109.6 . . ?
C4_25 C5_25 H5B_25 109.6 . . ?
H5A_25 C5_25 H5B_25 108.1 . . ?

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
Co1 N5 P2 N2_6 -28.9(7) . . . . ?
Co1 N5 P2 N2_7 -151.8(5) . . . . ?
Co1 N5 P2 N2_24 91.9(6) . . . . ?
Co2 N5 P2 N2_6 116.6(6) . . . . ?
Co2 N5 P2 N2_7 -6.3(7) . . . . ?
Co2 N5 P2 N2_24 -122.7(5) . . . . ?
P1 N2_1 C1_1 C2_1 -130.2(5) . . . . ?
P1 N2_1 C5_1 C4_1 130.7(5) . . . . ?
P1 N2_4 C1_4 C2_4 -157.3(5) . . . . ?
P1 N2_4 C5_4 C4_4 160.6(5) . . . . ?
P1 N2_5 C1_5 C2_5 -169.4(5) . . . . ?
P1 N2_5 C5_5 C4_5 170.9(5) . . . . ?
P3 N2_8 C1_8 C2_8 -159.4(4) . . . . ?
P3 N2_8 C5_8 C4_8 160.3(4) . . . . ?
P3 N2_9 C1_9 C2_9 -123.4(5) . . . . ?
P3 N2_9 C5_9 C4_9 123.6(5) . . . . ?
P3 N2_10 C1_10 C2_10 -161.1(4) . . . . ?
P3 N2_10 C5_10 C4_10 162.8(5) . . . . ?
P4 N2_2 C1_2 C2_2 -148.2(5) . . . . ?
P4 N2_2 C5_2 C4_2 146.0(5) . . . . ?
P4 N2_3 C1_3 C2_3 -120.5(5) . . . . ?
P4 N2_3 C5_3 C4_3 119.7(5) . . . . ?
P4 N2_22 C1_22 C2_22 -158.0(4) . . . . ?
P4 N2_22 C5_22 C4_22 158.6(5) . . . . ?
N1 Co1 N5 Co2 167.6(4) . . . . ?
N1 Co1 N5 P2 -37.9(8) . . . . ?
N1 P1 N2_1 C1_1 -0.2(6) . . . . ?
N1 P1 N2_1 C5_1 168.1(5) . . . . ?
N1 P1 N2_4 C1_4 43.6(5) . . . . ?
N1 P1 N2_4 C5_4 -178.4(5) . . . . ?
N1 P1 N2_5 C1_5 -63.2(6) . . . . ?
N1 P1 N2_5 C5_5 65.2(6) . . . . ?
N5 Co1 N1 P1 -88.8(7) . . . . ?
N5 Co2 N9 P3 77.4(11) . . . . ?
N5 P2 N2_6 C1_6 158.6(5) . . . . ?
N5 P2 N2_6 C5_6 -23.5(6) . . . . ?
N5 P2 N2_7 C1_7 -55.7(6) . . . . ?
N5 P2 N2_7 C5_7 86.7(5) . . . . ?
N5 P2 N2_24 C1_24 154.2(5) . . . . ?
N5 P2 N2_24 C5_24 -40.7(6) . . . . ?
N9 Co2 N5 Co1 -165.2(3) . . . . ?
N9 Co2 N5 P2 38.8(8) . . . . ?
N9 P3 N2_8 C1_8 -74.6(5) . . . . ?
N9 P3 N2_8 C5_8 62.5(5) . . . . ?
N9 P3 N2_9 C1_9 -6.2(6) . . . . ?
N9 P3 N2_9 C5_9 170.3(5) . . . . ?
N9 P3 N2_10 C1_10 52.1(5) . . . . ?
N9 P3 N2_10 C5_10 -171.1(4) . . . . ?
N13 Co1 N1 P1 87.0(6) . . . . ?
N13 Co1 N5 Co2 -9.3(3) . . . . ?
N13 Co1 N5 P2 145.2(6) . . . . ?
N13 Co2 N5 Co1 9.1(3) . . . . ?
N13 Co2 N5 P2 -146.9(6) . . . . ?
N13 Co2 N9 P3 -95.2(10) . . . . ?
N13 P4 N2_2 C1_2 161.1(5) . . . . ?
N13 P4 N2_2 C5_2 -49.6(6) . . . . ?
N13 P4 N2_3 C1_3 176.6(5) . . . . ?
N13 P4 N2_3 C5_3 -3.1(6) . . . . ?
N13 P4 N2_22 C1_22 -60.4(5) . . . . ?
N13 P4 N2_22 C5_22 77.6(5) . . . . ?
Co3 N21 P6 N2_15 14.2(7) . . . . ?
Co3 N21 P6 N2_20 129.7(5) . . . . ?
Co3 N21 P6 N2_25 -107.3(6) . . . . ?
Co3 N29 P8 N2_13 14.0(7) . . . . ?
Co3 N29 P8 N2_21 129.7(5) . . . . ?
Co3 N29 P8 N2_23 -104.1(5) . . . . ?
Co4 N21 P6 N2_15 147.4(5) . . . . ?
Co4 N21 P6 N2_20 -97.1(6) . . . . ?
Co4 N21 P6 N2_25 25.9(8) . . . . ?
Co4 N29 P8 N2_13 -161.5(7) . . . . ?
Co4 N29 P8 N2_21 -45.8(9) . . . . ?
Co4 N29 P8 N2_23 80.4(8) . . . . ?
P5 N2_11 C1_11 C2_11 -160.1(5) . . . . ?
P5 N2_11 C5_11 C4_11 159.5(5) . . . . ?
P5 N2_12 C1_12 C2_12 -146.8(5) . . . . ?
P5 N2_12 C5_12 C4_12 147.5(5) . . . . ?
P5 N2_14 C1_14 C2_14 -161.6(5) . . . . ?
P5 N2_14 C5_14 C4_14 158.3(5) . . . . ?
P7 N2_16 C1_16 C2_16 -177.6(11) . . . . ?
P7 N2_16 C5_16 C4_16 174.4(11) . . . . ?
P7 N2_17 C1_17 C2_17 -109.4(7) . . . . ?
P7 N2_17 C5_17 C4_17 108.5(8) . . . . ?
P7 N2_18 C1_18 C2_18 -159.5(5) . . . . ?
P7 N2_18 C5_18 C4_18 156.6(5) . . . . ?
P7 N2_19 C1_19 C2_19 -133.9(6) . . . . ?
P7 N2_19 C5_19 C4_19 132.8(6) . . . . ?
N17 P5 N2_11 C1_11 -59.1(6) . . . . ?
N17 P5 N2_11 C5_11 77.6(5) . . . . ?
N17 P5 N2_12 C1_12 22.3(6) . . . . ?
N17 P5 N2_12 C5_12 173.1(5) . . . . ?
N17 P5 N2_14 C1_14 165.2(5) . . . . ?
N17 P5 N2_14 C5_14 -56.4(5) . . . . ?
N21 Co3 N17 P5 -77.5(10) . . . . ?
N21 Co4 N25 P7 78.6(8) . . . . ?
N21 P6 N2_15 C1_15 -81.9(6) . . . . ?
N21 P6 N2_15 C5_15 58.7(6) . . . . ?
N21 P6 N2_20 C1_20 42.5(6) . . . . ?
N21 P6 N2_20 C5_20 -155.0(6) . . . . ?
N21 P6 N2_25 C1_25 14.2(6) . . . . ?
N21 P6 N2_25 C5_25 -162.8(5) . . . . ?
N25 P7 N2_16 C1_16 -66.7(10) . . . . ?
N25 P7 N2_16 C5_16 56.5(10) . . . . ?
N25 P7 N2_17 C1_17 79.9(8) . . . . ?
N25 P7 N2_17 C5_17 -88.0(8) . . . . ?
N25 P7 N2_18 C1_18 -178.6(5) . . . . ?
N25 P7 N2_18 C5_18 -39.1(6) . . . . ?
N25 P7 N2_19 C1_19 -171.2(5) . . . . ?
N25 P7 N2_19 C5_19 -6.4(6) . . . . ?
N29 Co3 N17 P5 98.6(9) . . . . ?
N29 Co4 N25 P7 -103.1(6) . . . . ?
N29 P8 N2_13 C1_13 -73.3(5) . . . . ?
N29 P8 N2_13 C5_13 65.1(5) . . . . ?
N29 P8 N2_21 C1_21 35.4(6) . . . . ?
N29 P8 N2_21 C5_21 -174.9(5) . . . . ?
N29 P8 N2_23 C1_23 173.6(5) . . . . ?
N29 P8 N2_23 C5_23 -46.4(5) . . . . ?
P2 N2_6 C1_6 C2_6 -122.2(6) . . . . ?
P2 N2_6 C5_6 C4_6 122.4(6) . . . . ?
P2 N2_7 C1_7 C2_7 -153.1(5) . . . . ?
P2 N2_7 C5_7 C4_7 154.1(5) . . . . ?
P2 N2_24 C1_24 C2_24 -133.9(5) . . . . ?
P2 N2_24 C5_24 C4_24 132.6(5) . . . . ?
P6 N2_15 C1_15 C2_15 -156.2(5) . . . . ?
P6 N2_15 C5_15 C4_15 154.2(5) . . . . ?
P6 N2_20 C1_20 C2_20 -135.6(5) . . . . ?
P6 N2_20 C5_20 C4_20 135.9(6) . . . . ?
P6 N2_25 C1_25 C2_25 -117.7(6) . . . . ?
P6 N2_25 C5_25 C4_25 117.0(6) . . . . ?
P8 N2_13 C1_13 C2_13 -158.6(5) . . . . ?
P8 N2_13 C5_13 C4_13 157.1(5) . . . . ?
P8 N2_21 C1_21 C2_21 -147.6(5) . . . . ?
P8 N2_21 C5_21 C4_21 147.4(5) . . . . ?
P8 N2_23 C1_23 C2_23 -158.9(5) . . . . ?
P8 N2_23 C5_23 C4_23 155.9(5) . . . . ?
N2_1 P1 N1 Co1 -126.0(5) . . . . ?
N2_1 P1 N2_4 C1_4 -80.1(5) . . . . ?
N2_1 P1 N2_4 C5_4 57.9(5) . . . . ?
N2_1 P1 N2_5 C1_5 62.4(5) . . . . ?
N2_1 P1 N2_5 C5_5 -169.2(4) . . . . ?
N2_1 C1_1 C2_1 C3_1 -57.0(5) . . . . ?
C1_1 N2_1 C5_1 C4_1 -59.9(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 53.9(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -53.7(5) . . . . ?
C3_1 C4_1 C5_1 N2_1 56.8(5) . . . . ?
C5_1 N2_1 C1_1 C2_1 60.0(5) . . . . ?
N2_2 P4 N13 Co1 7.1(8) . . . . ?
N2_2 P4 N13 Co2 -122.8(5) . . . . ?
N2_2 P4 N2_3 C1_3 52.0(5) . . . . ?
N2_2 P4 N2_3 C5_3 -127.8(5) . . . . ?
N2_2 P4 N2_22 C1_22 63.8(5) . . . . ?
N2_2 P4 N2_22 C5_22 -158.3(4) . . . . ?
N2_2 C1_2 C2_2 C3_2 -56.8(5) . . . . ?
C1_2 N2_2 C5_2 C4_2 -60.7(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 53.4(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 -53.5(5) . . . . ?
C3_2 C4_2 C5_2 N2_2 57.1(5) . . . . ?
C5_2 N2_2 C1_2 C2_2 60.5(5) . . . . ?
N2_3 P4 N13 Co1 -114.9(6) . . . . ?
N2_3 P4 N13 Co2 115.2(5) . . . . ?
N2_3 P4 N2_2 C1_2 -75.7(5) . . . . ?
N2_3 P4 N2_2 C5_2 73.7(5) . . . . ?
N2_3 P4 N2_22 C1_22 176.5(4) . . . . ?
N2_3 P4 N2_22 C5_22 -45.6(5) . . . . ?
N2_3 C1_3 C2_3 C3_3 -55.7(5) . . . . ?
C1_3 N2_3 C5_3 C4_3 -60.1(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 53.2(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 -54.0(5) . . . . ?
C3_3 C4_3 C5_3 N2_3 57.4(5) . . . . ?
C5_3 N2_3 C1_3 C2_3 59.2(5) . . . . ?
N2_4 P1 N1 Co1 112.8(5) . . . . ?
N2_4 P1 N2_1 C1_1 123.2(5) . . . . ?
N2_4 P1 N2_1 C5_1 -68.4(6) . . . . ?
N2_4 P1 N2_5 C1_5 173.0(4) . . . . ?
N2_4 P1 N2_5 C5_5 -58.6(5) . . . . ?
N2_4 C1_4 C2_4 C3_4 -56.7(5) . . . . ?
C1_4 N2_4 C5_4 C4_4 -60.2(5) . . . . ?
C1_4 C2_4 C3_4 C4_4 53.5(5) . . . . ?
C2_4 C3_4 C4_4 C5_4 -53.7(5) . . . . ?
C3_4 C4_4 C5_4 N2_4 57.3(5) . . . . ?
C5_4 N2_4 C1_4 C2_4 59.9(5) . . . . ?
N2_5 P1 N1 Co1 -5.5(7) . . . . ?
N2_5 P1 N2_1 C1_1 -132.1(5) . . . . ?
N2_5 P1 N2_1 C5_1 36.3(6) . . . . ?
N2_5 P1 N2_4 C1_4 174.3(4) . . . . ?
N2_5 P1 N2_4 C5_4 -47.7(5) . . . . ?
N2_5 C1_5 C2_5 C3_5 -56.8(5) . . . . ?
C1_5 N2_5 C5_5 C4_5 -60.0(5) . . . . ?
C1_5 C2_5 C3_5 C4_5 53.5(5) . . . . ?
C2_5 C3_5 C4_5 C5_5 -53.5(5) . . . . ?
C3_5 C4_5 C5_5 N2_5 57.0(5) . . . . ?
C5_5 N2_5 C1_5 C2_5 59.9(5) . . . . ?
N2_6 P2 N2_7 C1_7 178.5(4) . . . . ?
N2_6 P2 N2_7 C5_7 -39.1(5) . . . . ?
N2_6 P2 N2_24 C1_24 -82.7(5) . . . . ?
N2_6 P2 N2_24 C5_24 82.5(5) . . . . ?
N2_6 C1_6 C2_6 C3_6 -56.4(5) . . . . ?
C1_6 N2_6 C5_6 C4_6 -59.5(5) . . . . ?
C1_6 C2_6 C3_6 C4_6 53.7(5) . . . . ?
C2_6 C3_6 C4_6 C5_6 -53.7(5) . . . . ?
C3_6 C4_6 C5_6 N2_6 56.4(5) . . . . ?
C5_6 N2_6 C1_6 C2_6 59.6(5) . . . . ?
N2_7 P2 N2_6 C1_6 -71.7(5) . . . . ?
N2_7 P2 N2_6 C5_6 106.2(5) . . . . ?
N2_7 P2 N2_24 C1_24 27.8(6) . . . . ?
N2_7 P2 N2_24 C5_24 -167.1(4) . . . . ?
N2_7 C1_7 C2_7 C3_7 -56.6(5) . . . . ?
C1_7 N2_7 C5_7 C4_7 -61.2(4) . . . . ?
C1_7 C2_7 C3_7 C4_7 52.8(5) . . . . ?
C2_7 C3_7 C4_7 C5_7 -53.0(5) . . . . ?
C3_7 C4_7 C5_7 N2_7 57.2(5) . . . . ?
C5_7 N2_7 C1_7 C2_7 60.9(5) . . . . ?
N2_8 P3 N9 Co2 -177.0(8) . . . . ?
N2_8 P3 N2_9 C1_9 -133.4(5) . . . . ?
N2_8 P3 N2_9 C5_9 43.1(5) . . . . ?
N2_8 P3 N2_10 C1_10 -179.9(4) . . . . ?
N2_8 P3 N2_10 C5_10 -43.1(5) . . . . ?
N2_8 C1_8 C2_8 C3_8 -58.0(5) . . . . ?
C1_8 N2_8 C5_8 C4_8 -59.7(5) . . . . ?
C1_8 C2_8 C3_8 C4_8 53.8(5) . . . . ?
C2_8 C3_8 C4_8 C5_8 -52.9(5) . . . . ?
C3_8 C4_8 C5_8 N2_8 56.1(5) . . . . ?
C5_8 N2_8 C1_8 C2_8 60.8(4) . . . . ?
N2_9 P3 N9 Co2 65.1(10) . . . . ?
N2_9 P3 N2_8 C1_8 48.0(5) . . . . ?
N2_9 P3 N2_8 C5_8 -174.9(4) . . . . ?
N2_9 P3 N2_10 C1_10 -73.0(5) . . . . ?
N2_9 P3 N2_10 C5_10 63.8(5) . . . . ?
N2_9 C1_9 C2_9 C3_9 -56.8(5) . . . . ?
C1_9 N2_9 C5_9 C4_9 -59.5(5) . . . . ?
C1_9 C2_9 C3_9 C4_9 53.8(5) . . . . ?
C2_9 C3_9 C4_9 C5_9 -53.8(5) . . . . ?
C3_9 C4_9 C5_9 N2_9 56.6(5) . . . . ?
C5_9 N2_9 C1_9 C2_9 59.7(5) . . . . ?
N2_10 P3 N9 Co2 -58.5(10) . . . . ?
N2_10 P3 N2_8 C1_8 160.1(4) . . . . ?
N2_10 P3 N2_8 C5_8 -62.8(5) . . . . ?
N2_10 P3 N2_9 C1_9 120.6(5) . . . . ?
N2_10 P3 N2_9 C5_9 -62.9(5) . . . . ?
N2_10 C1_10 C2_10 C3_10 -55.4(5) . . . . ?
C1_10 N2_10 C5_10 C4_10 -59.3(5) . . . . ?
C1_10 C2_10 C3_10 C4_10 53.8(5) . . . . ?
C2_10 C3_10 C4_10 C5_10 -55.2(5) . . . . ?
C3_10 C4_10 C5_10 N2_10 58.3(5) . . . . ?
C5_10 N2_10 C1_10 C2_10 57.9(5) . . . . ?
N2_11 P5 N17 Co3 -175.2(7) . . . . ?
N2_11 P5 N2_12 C1_12 146.7(5) . . . . ?
N2_11 P5 N2_12 C5_12 -62.5(6) . . . . ?
N2_11 P5 N2_14 C1_14 40.3(5) . . . . ?
N2_11 P5 N2_14 C5_14 178.7(4) . . . . ?
N2_11 C1_11 C2_11 C3_11 -55.9(5) . . . . ?
C1_11 N2_11 C5_11 C4_11 -61.4(5) . . . . ?
C1_11 C2_11 C3_11 C4_11 52.8(5) . . . . ?
C2_11 C3_11 C4_11 C5_11 -53.9(5) . . . . ?
C3_11 C4_11 C5_11 N2_11 58.3(5) . . . . ?
C5_11 N2_11 C1_11 C2_11 60.2(5) . . . . ?
N2_12 P5 N17 Co3 -59.6(9) . . . . ?
N2_12 P5 N2_11 C1_11 178.3(5) . . . . ?
N2_12 P5 N2_11 C5_11 -45.0(5) . . . . ?
N2_12 P5 N2_14 C1_14 -65.1(5) . . . . ?
N2_12 P5 N2_14 C5_14 73.3(5) . . . . ?
N2_12 C1_12 C2_12 C3_12 -56.7(5) . . . . ?
C1_12 N2_12 C5_12 C4_12 -59.3(5) . . . . ?
C1_12 C2_12 C3_12 C4_12 53.8(5) . . . . ?
C2_12 C3_12 C4_12 C5_12 -53.8(5) . . . . ?
C3_12 C4_12 C5_12 N2_12 56.8(5) . . . . ?
C5_12 N2_12 C1_12 C2_12 59.3(5) . . . . ?
N2_13 P8 N2_21 C1_21 161.0(5) . . . . ?
N2_13 P8 N2_21 C5_21 -49.3(5) . . . . ?
N2_13 P8 N2_23 C1_23 46.7(5) . . . . ?
N2_13 P8 N2_23 C5_23 -173.2(4) . . . . ?
N2_13 C1_13 C2_13 C3_13 -56.4(5) . . . . ?
C1_13 N2_13 C5_13 C4_13 -61.1(4) . . . . ?
C1_13 C2_13 C3_13 C4_13 52.4(5) . . . . ?
C2_13 C3_13 C4_13 C5_13 -52.8(5) . . . . ?
C3_13 C4_13 C5_13 N2_13 57.1(5) . . . . ?
C5_13 N2_13 C1_13 C2_13 60.7(4) . . . . ?
N2_14 P5 N17 Co3 68.6(9) . . . . ?
N2_14 P5 N2_11 C1_11 65.2(5) . . . . ?
N2_14 P5 N2_11 C5_11 -158.2(5) . . . . ?
N2_14 P5 N2_12 C1_12 -108.3(5) . . . . ?
N2_14 P5 N2_12 C5_12 42.5(6) . . . . ?
N2_14 C1_14 C2_14 C3_14 -57.3(5) . . . . ?
C1_14 N2_14 C5_14 C4_14 -58.6(5) . . . . ?
C1_14 C2_14 C3_14 C4_14 54.7(5) . . . . ?
C2_14 C3_14 C4_14 C5_14 -54.3(5) . . . . ?
C3_14 C4_14 C5_14 N2_14 56.6(5) . . . . ?
C5_14 N2_14 C1_14 C2_14 59.0(5) . . . . ?
N2_15 P6 N2_20 C1_20 167.7(5) . . . . ?
N2_15 P6 N2_20 C5_20 -29.7(6) . . . . ?
N2_15 P6 N2_25 C1_25 -114.0(5) . . . . ?
N2_15 P6 N2_25 C5_25 69.0(5) . . . . ?
N2_15 C1_15 C2_15 C3_15 -56.5(5) . . . . ?
C1_15 N2_15 C5_15 C4_15 -61.5(4) . . . . ?
C1_15 C2_15 C3_15 C4_15 52.8(5) . . . . ?
C2_15 C3_15 C4_15 C5_15 -53.1(5) . . . . ?
C3_15 C4_15 C5_15 N2_15 57.4(5) . . . . ?
C5_15 N2_15 C1_15 C2_15 61.0(5) . . . . ?
N2_16 P7 N25 Co4 6.6(9) . . . . ?
N2_16 P7 N2_18 C1_18 50.3(7) . . . . ?
N2_16 P7 N2_18 C5_18 -170.3(7) . . . . ?
N2_16 P7 N2_19 C1_19 -39.7(8) . . . . ?
N2_16 P7 N2_19 C5_19 125.2(7) . . . . ?
N2_16 C1_16 C2_16 C3_16 -56.7(6) . . . . ?
C1_16 N2_16 C5_16 C4_16 -61.0(5) . . . . ?
C1_16 C2_16 C3_16 C4_16 53.0(6) . . . . ?
C2_16 C3_16 C4_16 C5_16 -53.2(6) . . . . ?
C3_16 C4_16 C5_16 N2_16 57.3(5) . . . . ?
C5_16 N2_16 C1_16 C2_16 60.7(5) . . . . ?
N2_17 P7 N25 Co4 6.4(8) . . . . ?
N2_17 P7 N2_18 C1_18 49.9(6) . . . . ?
N2_17 P7 N2_18 C5_18 -170.7(5) . . . . ?
N2_17 P7 N2_19 C1_19 -39.1(6) . . . . ?
N2_17 P7 N2_19 C5_19 125.8(6) . . . . ?
N2_17 C1_17 C2_17 C3_17 -56.7(5) . . . . ?
C1_17 N2_17 C5_17 C4_17 -60.5(5) . . . . ?
C1_17 C2_17 C3_17 C4_17 53.2(5) . . . . ?
C2_17 C3_17 C4_17 C5_17 -53.5(5) . . . . ?
C3_17 C4_17 C5_17 N2_17 57.4(5) . . . . ?
C5_17 N2_17 C1_17 C2_17 60.2(5) . . . . ?
N2_18 P7 N25 Co4 -112.5(6) . . . . ?
N2_18 P7 N2_16 C1_16 57.0(8) . . . . ?
N2_18 P7 N2_16 C5_16 -179.9(7) . . . . ?
N2_18 P7 N2_17 C1_17 -156.4(6) . . . . ?
N2_18 P7 N2_17 C5_17 35.6(7) . . . . ?
N2_18 P7 N2_19 C1_19 67.2(6) . . . . ?
N2_18 P7 N2_19 C5_19 -128.0(5) . . . . ?
N2_18 C1_18 C2_18 C3_18 -56.8(5) . . . . ?
C1_18 N2_18 C5_18 C4_18 -59.7(5) . . . . ?
C1_18 C2_18 C3_18 C4_18 53.9(5) . . . . ?
C2_18 C3_18 C4_18 C5_18 -54.0(5) . . . . ?
C3_18 C4_18 C5_18 N2_18 57.2(5) . . . . ?
C5_18 N2_18 C1_18 C2_18 59.5(5) . . . . ?
N2_19 P7 N25 Co4 127.0(5) . . . . ?
N2_19 P7 N2_16 C1_16 169.7(7) . . . . ?
N2_19 P7 N2_16 C5_16 -67.1(8) . . . . ?
N2_19 P7 N2_17 C1_17 -43.9(7) . . . . ?
N2_19 P7 N2_17 C5_17 148.2(6) . . . . ?
N2_19 P7 N2_18 C1_18 -57.7(5) . . . . ?
N2_19 P7 N2_18 C5_18 81.8(5) . . . . ?
N2_19 C1_19 C2_19 C3_19 -56.3(5) . . . . ?
C1_19 N2_19 C5_19 C4_19 -60.4(5) . . . . ?
C1_19 C2_19 C3_19 C4_19 53.5(5) . . . . ?
C2_19 C3_19 C4_19 C5_19 -54.1(5) . . . . ?
C3_19 C4_19 C5_19 N2_19 57.6(5) . . . . ?
C5_19 N2_19 C1_19 C2_19 59.8(5) . . . . ?
N2_20 P6 N2_15 C1_15 155.3(5) . . . . ?
N2_20 P6 N2_15 C5_15 -64.1(5) . . . . ?
N2_20 P6 N2_25 C1_25 140.2(5) . . . . ?
N2_20 P6 N2_25 C5_25 -36.7(5) . . . . ?
N2_20 C1_20 C2_20 C3_20 -55.8(5) . . . . ?
C1_20 N2_20 C5_20 C4_20 -60.3(5) . . . . ?
C1_20 C2_20 C3_20 C4_20 53.3(5) . . . . ?
C2_20 C3_20 C4_20 C5_20 -54.2(5) . . . . ?
C3_20 C4_20 C5_20 N2_20 57.8(5) . . . . ?
C5_20 N2_20 C1_20 C2_20 59.3(5) . . . . ?
N2_21 P8 N2_13 C1_13 164.8(4) . . . . ?
N2_21 P8 N2_13 C5_13 -56.8(5) . . . . ?
N2_21 P8 N2_23 C1_23 -59.7(5) . . . . ?
N2_21 P8 N2_23 C5_23 80.3(4) . . . . ?
N2_21 C1_21 C2_21 C3_21 -56.4(5) . . . . ?
C1_21 N2_21 C5_21 C4_21 -60.3(5) . . . . ?
C1_21 C2_21 C3_21 C4_21 53.5(5) . . . . ?
C2_21 C3_21 C4_21 C5_21 -54.0(5) . . . . ?
C3_21 C4_21 C5_21 N2_21 57.6(5) . . . . ?
C5_21 N2_21 C1_21 C2_21 59.7(5) . . . . ?
N2_22 P4 N13 Co1 125.3(6) . . . . ?
N2_22 P4 N13 Co2 -4.6(7) . . . . ?
N2_22 P4 N2_2 C1_2 33.7(5) . . . . ?
N2_22 P4 N2_2 C5_2 -176.9(4) . . . . ?
N2_22 P4 N2_3 C1_3 -55.7(5) . . . . ?
N2_22 P4 N2_3 C5_3 124.6(5) . . . . ?
N2_22 C1_22 C2_22 C3_22 -56.7(5) . . . . ?
C1_22 N2_22 C5_22 C4_22 -60.9(4) . . . . ?
C1_22 C2_22 C3_22 C4_22 52.7(5) . . . . ?
C2_22 C3_22 C4_22 C5_22 -53.0(5) . . . . ?
C3_22 C4_22 C5_22 N2_22 57.2(5) . . . . ?
C5_22 N2_22 C1_22 C2_22 60.7(4) . . . . ?
N2_23 P8 N2_13 C1_13 50.2(5) . . . . ?
N2_23 P8 N2_13 C5_13 -171.4(4) . . . . ?
N2_23 P8 N2_21 C1_21 -91.5(5) . . . . ?
N2_23 P8 N2_21 C5_21 58.3(5) . . . . ?
N2_23 C1_23 C2_23 C3_23 -56.9(5) . . . . ?
C1_23 N2_23 C5_23 C4_23 -59.6(5) . . . . ?
C1_23 C2_23 C3_23 C4_23 53.9(5) . . . . ?
C2_23 C3_23 C4_23 C5_23 -53.8(5) . . . . ?
C3_23 C4_23 C5_23 N2_23 56.8(5) . . . . ?
C5_23 N2_23 C1_23 C2_23 59.7(5) . . . . ?
N2_24 P2 N2_6 C1_6 35.1(6) . . . . ?
N2_24 P2 N2_6 C5_6 -146.9(5) . . . . ?
N2_24 P2 N2_7 C1_7 66.7(5) . . . . ?
N2_24 P2 N2_7 C5_7 -150.9(5) . . . . ?
N2_24 C1_24 C2_24 C3_24 -56.5(5) . . . . ?
C1_24 N2_24 C5_24 C4_24 -60.2(5) . . . . ?
C1_24 C2_24 C3_24 C4_24 53.6(5) . . . . ?
C2_24 C3_24 C4_24 C5_24 -53.9(5) . . . . ?
C3_24 C4_24 C5_24 N2_24 57.2(5) . . . . ?
C5_24 N2_24 C1_24 C2_24 59.9(5) . . . . ?
N2_25 P6 N2_15 C1_15 43.8(5) . . . . ?
N2_25 P6 N2_15 C5_15 -175.7(4) . . . . ?
N2_25 P6 N2_20 C1_20 -83.2(5) . . . . ?
N2_25 P6 N2_20 C5_20 79.3(6) . . . . ?
N2_25 C1_25 C2_25 C3_25 -55.8(5) . . . . ?
C1_25 N2_25 C5_25 C4_25 -60.3(5) . . . . ?
C1_25 C2_25 C3_25 C4_25 52.9(5) . . . . ?
C2_25 C3_25 C4_25 C5_25 -53.5(5) . . . . ?
C3_25 C4_25 C5_25 N2_25 57.2(5) . . . . ?
C5_25 N2_25 C1_25 C2_25 59.5(5) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop paratone'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7412(17)
2 0.2588(17)

####################################################################### 
# 
# 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_laq-2-056_fe
_database_code_depnum_ccdc_archive 'CCDC 2077656'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_laq-2-056_fe        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: These are reflections that were obscured by the beamstop or 
were badly measured or overexposed on the detector. Fast scans were 
performed but sometimes do not catch all the overloaded reflections.
However, the data to parameter ratio is 25 and the data quality 
is excellent and sufficient for a excellent structure parameters
with an R1 of 5%.
;
# end Validation Reply Form
_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'C60 H120 Fe2 N16 P4'
_chemical_formula_sum            'C60 H120 Fe2 N16 P4'
_chemical_formula_weight         1301.29
_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'
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                   15.746(2)
_cell_length_b                   20.493(3)
_cell_length_c                   21.460(3)
_cell_angle_alpha                95.749(6)
_cell_angle_beta                 92.265(6)
_cell_angle_gamma                90.151(6)
_cell_volume                     6884.3(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.261
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2016/2. (Krause, L. et al, 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.1560
0.00 -2.00 -1.00 0.1560
0.00 2.00 1.00 0.1590
1.00 1.00 -1.00 0.0930
1.00 -2.00 -2.00 0.1670
-2.00 1.00 2.00 0.1610
2.00 -1.00 -2.00 0.1600
-2.00 -1.00 1.00 0.1450
2.00 1.00 -1.00 0.1280
-2.00 0.00 1.00 0.1580
-1.00 1.00 1.00 0.1700
1.00 -1.00 0.00 0.1970
-1.00 1.00 0.00 0.1940
2.00 -1.00 1.00 0.1950
1.00 0.00 1.00 0.1640
1.00 2.00 2.00 0.1550
1.00 -2.00 0.00 0.1750
-2.00 2.00 -1.00 0.1860
1.00 0.00 2.00 0.1490
-1.00 0.00 -2.00 0.1780
1.00 -2.00 1.00 0.1680
0.00 1.00 -2.00 0.1590
0.00 0.00 1.00 0.1330
0.00 1.00 2.00 0.1310
0.00 -2.00 1.00 0.1550
0.00 -1.00 -2.00 0.1430
0.00 -1.00 0.00 0.1550
0.00 -1.00 1.00 0.1390
-1.00 -2.00 2.00 0.1320
1.00 2.00 -2.00 0.1120
1.00 1.00 -2.00 0.0940
-1.00 -1.00 2.00 0.1390
-2.00 -1.00 -1.00 0.1790
-2.00 1.00 0.00 0.1740
-1.00 -1.00 0.00 0.1440

_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.264
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            337894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.067
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                34238
_reflns_number_total             42043
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1651
_refine_ls_number_reflns         42043
_refine_ls_number_restraints     20354
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+9.1150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 P7-N2_17 \\sim P7-N2_16 \\sim P5-N2_12 \\sim P5-N2_14 \\sim P5-N2_11 \\sim
P1-N2_5 \\sim P1-N2_4 \\sim P1-
 N2_1 \\sim P4-N2_2 \\sim P4-N2_22 \\sim P4-N2_3 \\sim P3-N2_10 \\sim P3-N2_8
\\sim P3-N2_9 \\sim P8-N2_13
 \\sim P8-N2_21 \\sim P8-N2_23 \\sim P7-N2_19 \\sim P7-N2_18 \\sim P6-N2_25
\\sim P6-N2_20 \\sim P6-N2_15 ~
 P2-N2_7 \\sim P2-N2_6 \\sim P2-N5 \\sim P2-N2_24
 with sigma of 0.004
 C1_11-H1A_11 \\sim C1_11-H1B_11 \\sim C5_11-H5A_11 \\sim C5_11-H5B_11 \\sim
C1_12-H1A_12 ~
 C1_12-H1B_12 \\sim C5_12-H5A_12 \\sim C5_12-H5B_12 \\sim C1_14-H1A_14 \\sim
C1_14-H1B_14 ~
 C5_14-H5A_14 \\sim C5_14-H5B_14 \\sim C1_15-H1A_15 \\sim C1_15-H1B_15 \\sim
C5_15-H5A_15 ~
 C5_15-H5B_15 \\sim C1_20-H1A_20 \\sim C1_20-H1B_20 \\sim C5_20-H5A_20 \\sim
C5_20-H5B_20 ~
 C1_25-H1A_25 \\sim C1_25-H1B_25 \\sim C5_25-H5A_25 \\sim C5_25-H5B_25 \\sim
C1_13-H1A_13 ~
 C1_13-H1B_13 \\sim C5_13-H5A_13 \\sim C5_13-H5B_13 \\sim C1_21-H1A_21 \\sim
C1_21-H1B_21 ~
 C5_21-H5A_21 \\sim C5_21-H5B_21 \\sim C1_23-H1A_23 \\sim C1_23-H1B_23 \\sim
C5_23-H5A_23 ~
 C5_23-H5B_23 \\sim C2_11-H2A_11 \\sim C2_11-H2B_11 \\sim C4_11-H4A_11 \\sim
C4_11-H4B_11 ~
 C2_12-H2A_12 \\sim C2_12-H2B_12 \\sim C4_12-H4A_12 \\sim C4_12-H4B_12 \\sim
C2_14-H2A_14 ~
 C2_14-H2B_14 \\sim C4_14-H4A_14 \\sim C4_14-H4B_14 \\sim C2_15-H2A_15 \\sim
C2_15-H2B_15 ~
 C4_15-H4A_15 \\sim C4_15-H4B_15 \\sim C2_20-H2A_20 \\sim C2_20-H2B_20 \\sim
C4_20-H4A_20 ~
 C4_20-H4B_20 \\sim C2_25-H2A_25 \\sim C2_25-H2B_25 \\sim C4_25-H4A_25 \\sim
C4_25-H4B_25 ~
 C2_13-H2A_13 \\sim C2_13-H2B_13 \\sim C4_13-H4A_13 \\sim C4_13-H4B_13 \\sim
C2_21-H2A_21 ~
 C2_21-H2B_21 \\sim C4_21-H4A_21 \\sim C4_21-H4B_21 \\sim C2_23-H2A_23 \\sim
C2_23-H2B_23 ~
 C4_23-H4A_23 \\sim C4_23-H4B_23 \\sim C3_11-H3A_11 \\sim C3_11-H3B_11 \\sim
C3_12-H3A_12 ~
 C3_12-H3B_12 \\sim C3_14-H3A_14 \\sim C3_14-H3B_14 \\sim C1_16-H1A_16 \\sim
C1_16-H1B_16 ~
 C5_16-H5A_16 \\sim C5_16-H5B_16 \\sim C1_17-H1A_17 \\sim C1_17-H1B_17 \\sim
C5_17-H5A_17 ~
 C5_17-H5B_17 \\sim C1_18-H1A_18 \\sim C1_18-H1B_18 \\sim C5_18-H5A_18 \\sim
C5_18-H5B_18 ~
 C1_19-H1A_19 \\sim C1_19-H1B_19 \\sim C5_19-H5A_19 \\sim C5_19-H5B_19 \\sim
C3_15-H3A_15 ~
 C3_15-H3B_15 \\sim C3_20-H3A_20 \\sim C3_20-H3B_20 \\sim C3_25-H3A_25 \\sim
C3_25-H3B_25 ~
 C3_13-H3A_13 \\sim C3_13-H3B_13 \\sim C3_21-H3A_21 \\sim C3_21-H3B_21 \\sim
C3_23-H3A_23 ~
 C3_23-H3B_23 \\sim C2_16-H2A_16 \\sim C2_16-H2B_16 \\sim C4_16-H4A_16 \\sim
C4_16-H4B_16 ~
 C2_17-H2A_17 \\sim C2_17-H2B_17 \\sim C4_17-H4A_17 \\sim C4_17-H4B_17 \\sim
C2_18-H2A_18 ~
 C2_18-H2B_18 \\sim C4_18-H4A_18 \\sim C4_18-H4B_18 \\sim C2_19-H2A_19 \\sim
C2_19-H2B_19 ~
 C4_19-H4A_19 \\sim C4_19-H4B_19 \\sim C3_16-H3A_16 \\sim C3_16-H3B_16 \\sim
C3_17-H3A_17 ~
 C3_17-H3B_17 \\sim C3_18-H3A_18 \\sim C3_18-H3B_18 \\sim C3_19-H3A_19 \\sim
C3_19-H3B_19
 with sigma of 0.002
 C1_1-H1A_1 \\sim C1_1-H1B_1 \\sim C5_1-H5A_1 \\sim C5_1-H5B_1 \\sim C1_4-H1A_4
\\sim C1_4-H1B_4 ~
 C5_4-H5A_4 \\sim C5_4-H5B_4 \\sim C1_5-H1A_5 \\sim C1_5-H1B_5 \\sim C5_5-H5A_5
\\sim C5_5-H5B_5 ~
 C1_6-H1A_6 \\sim C1_6-H1B_6 \\sim C5_6-H5A_6 \\sim C5_6-H5B_6 \\sim C1_7-H1A_7
\\sim C1_7-H1B_7 ~
 C5_7-H5A_7 \\sim C5_7-H5B_7 \\sim C1_24-H1A_24 \\sim C1_24-H1B_24 \\sim
C5_24-H5A_24 \\sim C5_24-
 H5B_24 \\sim C1_2-H1A_2 \\sim C1_2-H1B_2 \\sim C5_2-H5A_2 \\sim C5_2-H5B_2
\\sim C1_3-H1A_3 \\sim C1_3-
 H1B_3 \\sim C5_3-H5A_3 \\sim C5_3-H5B_3 \\sim C1_22-H1A_22 \\sim C1_22-H1B_22
\\sim C5_22-H5A_22 ~
 C5_22-H5B_22 \\sim C2_1-H2A_1 \\sim C2_1-H2B_1 \\sim C4_1-H4A_1 \\sim
C4_1-H4B_1 \\sim C2_4-H2A_4
 \\sim C2_4-H2B_4 \\sim C4_4-H4A_4 \\sim C4_4-H4B_4 \\sim C2_5-H2A_5 \\sim
C2_5-H2B_5 \\sim C4_5-H4A_5
 \\sim C4_5-H4B_5 \\sim C2_6-H2A_6 \\sim C2_6-H2B_6 \\sim C4_6-H4A_6 \\sim
C4_6-H4B_6 \\sim C2_7-H2A_7
 \\sim C2_7-H2B_7 \\sim C4_7-H4A_7 \\sim C4_7-H4B_7 \\sim C2_24-H2A_24 \\sim
C2_24-H2B_24 \\sim C4_24-
 H4A_24 \\sim C4_24-H4B_24 \\sim C2_2-H2A_2 \\sim C2_2-H2B_2 \\sim C4_2-H4A_2
\\sim C4_2-H4B_2 ~
 C2_3-H2A_3 \\sim C2_3-H2B_3 \\sim C4_3-H4A_3 \\sim C4_3-H4B_3 \\sim
C2_22-H2A_22 \\sim C2_22-
 H2B_22 \\sim C4_22-H4A_22 \\sim C4_22-H4B_22 \\sim C3_1-H3A_1 \\sim C3_1-H3B_1
\\sim C3_4-H3A_4 ~
 C3_4-H3B_4 \\sim C3_5-H3A_5 \\sim C3_5-H3B_5 \\sim C1_8-H1A_8 \\sim C1_8-H1B_8
\\sim C5_8-H5A_8 ~
 C5_8-H5B_8 \\sim C1_9-H1A_9 \\sim C1_9-H1B_9 \\sim C5_9-H5A_9 \\sim C5_9-H5B_9
\\sim C1_10-H1A_10
 \\sim C1_10-H1B_10 \\sim C5_10-H5A_10 \\sim C5_10-H5B_10 \\sim C3_6-H3A_6
\\sim C3_6-H3B_6 \\sim C3_7-
 H3A_7 \\sim C3_7-H3B_7 \\sim C3_24-H3A_24 \\sim C3_24-H3B_24 \\sim C3_2-H3A_2
\\sim C3_2-H3B_2 ~
 C3_3-H3A_3 \\sim C3_3-H3B_3 \\sim C3_22-H3A_22 \\sim C3_22-H3B_22 \\sim
C2_8-H2A_8 \\sim C2_8-
 H2B_8 \\sim C4_8-H4A_8 \\sim C4_8-H4B_8 \\sim C2_9-H2A_9 \\sim C2_9-H2B_9
\\sim C4_9-H4A_9 \\sim C4_9-
 H4B_9 \\sim C2_10-H2A_10 \\sim C2_10-H2B_10 \\sim C4_10-H4A_10 \\sim
C4_10-H4B_10 \\sim C3_8-H3A_8
 \\sim C3_8-H3B_8 \\sim C3_9-H3A_9 \\sim C3_9-H3B_9 \\sim C3_10-H3A_10 \\sim
C3_10-H3B_10
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(N2_16) = Uanis(N2_17)
Uiso(H1A_1) = Uiso(H5A_13) = Uiso(H2A_20) = Uiso(H1B_1) = Uiso(H1A_17) =
Uiso(H2A_1) = Uiso(H3A_23) = Uiso(H2B_1) = Uiso(H3A_15) = Uiso(H3A_1) =
Uiso(H4A_18) = Uiso(H3B_1) = Uiso(H5A_21) = Uiso(H4A_1) = Uiso(H1A_25) =
Uiso(H4B_1) = Uiso(H4A_14) = Uiso(H5A_1) = Uiso(H2A_16) = Uiso(H5B_1) =
Uiso(H5A_17) = Uiso(H1A_2) = Uiso(H3A_19) = Uiso(H1B_2) = Uiso(H1A_21) =
Uiso(H2A_2) = Uiso(H4A_22) = Uiso(H2B_2) = Uiso(H2A_24) = Uiso(H3A_2) =
Uiso(H5A_25) = Uiso(H3B_2) = Uiso(H2A_14) = Uiso(H4A_2) = Uiso(H1A_15) =
Uiso(H4B_2) = Uiso(H5A_15) = Uiso(H5A_2) = Uiso(H4A_16) = Uiso(H5B_2) =
Uiso(H3A_17) = Uiso(H1A_3) = Uiso(H2A_18) = Uiso(H1B_3) = Uiso(H1A_19) =
Uiso(H2A_3) = Uiso(H5A_19) = Uiso(H2B_3) = Uiso(H4A_20) = Uiso(H3A_3) =
Uiso(H3A_21) = Uiso(H3B_3) = Uiso(H2A_22) = Uiso(H4A_3) = Uiso(H1A_23) =
Uiso(H4B_3) = Uiso(H5A_23) = Uiso(H5A_3) = Uiso(H4A_24) = Uiso(H5B_3) =
Uiso(H3A_25) = Uiso(H1A_4) = Uiso(H4A_13) = Uiso(H1B_4) = Uiso(H1A_14) =
Uiso(H2A_4) = Uiso(H3A_14) = Uiso(H2B_4) = Uiso(H5A_14) = Uiso(H3A_4) =
Uiso(H2A_15) = Uiso(H3B_4) = Uiso(H4A_15) = Uiso(H4A_4) = Uiso(H1A_16) =
Uiso(H4B_4) = Uiso(H3A_16) = Uiso(H5A_4) = Uiso(H5A_16) = Uiso(H5B_4) =
Uiso(H2A_17) = Uiso(H1A_5) = Uiso(H4A_17) = Uiso(H1B_5) = Uiso(H1A_18) =
Uiso(H2A_5) = Uiso(H3A_18) = Uiso(H2B_5) = Uiso(H5A_18) = Uiso(H3A_5) =
Uiso(H2A_19) = Uiso(H3B_5) = Uiso(H4A_19) = Uiso(H4A_5) = Uiso(H1A_20) =
Uiso(H4B_5) = Uiso(H3A_20) = Uiso(H5A_5) = Uiso(H5A_20) = Uiso(H5B_5) =
Uiso(H2A_21) = Uiso(H1A_6) = Uiso(H4A_21) = Uiso(H1B_6) = Uiso(H1A_22) =
Uiso(H2A_6) = Uiso(H3A_22) = Uiso(H2B_6) = Uiso(H5A_22) = Uiso(H3A_6) =
Uiso(H2A_23) = Uiso(H3B_6) = Uiso(H4A_23) = Uiso(H4A_6) = Uiso(H1A_24) =
Uiso(H4B_6) = Uiso(H3A_24) = Uiso(H5A_6) = Uiso(H5A_24) = Uiso(H5B_6) =
Uiso(H2A_25) = Uiso(H1A_7) = Uiso(H4A_25) = Uiso(H1B_7) = Uiso(H3B_13) =
Uiso(H2A_7) = Uiso(H4B_13) = Uiso(H2B_7) = Uiso(H5B_13) = Uiso(H3A_7) =
Uiso(H1B_14) = Uiso(H3B_7) = Uiso(H2B_14) = Uiso(H4A_7) = Uiso(H3B_14) =
Uiso(H4B_7) = Uiso(H4B_14) = Uiso(H5A_7) = Uiso(H5B_14) = Uiso(H5B_7) =
Uiso(H1B_15) = Uiso(H1A_8) = Uiso(H2B_15) = Uiso(H1B_8) = Uiso(H3B_15) =
Uiso(H2A_8) = Uiso(H4B_15) = Uiso(H2B_8) = Uiso(H5B_15) = Uiso(H3A_8) =
Uiso(H1B_16) = Uiso(H3B_8) = Uiso(H2B_16) = Uiso(H4A_8) = Uiso(H3B_16) =
Uiso(H4B_8) = Uiso(H4B_16) = Uiso(H5A_8) = Uiso(H5B_16) = Uiso(H5B_8) =
Uiso(H1B_17) = Uiso(H1A_9) = Uiso(H2B_17) = Uiso(H1B_9) = Uiso(H3B_17) =
Uiso(H2A_9) = Uiso(H4B_17) = Uiso(H2B_9) = Uiso(H5B_17) = Uiso(H3A_9) =
Uiso(H1B_18) = Uiso(H3B_9) = Uiso(H2B_18) = Uiso(H4A_9) = Uiso(H3B_18) =
Uiso(H4B_9) = Uiso(H4B_18) = Uiso(H5A_9) = Uiso(H5B_18) = Uiso(H5B_9) =
Uiso(H1B_19) = Uiso(H1A_10) = Uiso(H2B_19) = Uiso(H1B_10) = Uiso(H3B_19) =
Uiso(H2A_10) = Uiso(H4B_19) = Uiso(H2B_10) = Uiso(H5B_19) = Uiso(H3A_10) =
Uiso(H1B_20) = Uiso(H3B_10) = Uiso(H2B_20) = Uiso(H4A_10) = Uiso(H3B_20) =
Uiso(H4B_10) = Uiso(H4B_20) = Uiso(H5A_10) = Uiso(H5B_20) = Uiso(H5B_10) =
Uiso(H1B_21) = Uiso(H1A_11) = Uiso(H2B_21) = Uiso(H1B_11) = Uiso(H3B_21) =
Uiso(H2A_11) = Uiso(H4B_21) = Uiso(H2B_11) = Uiso(H5B_21) = Uiso(H3A_11) =
Uiso(H1B_22) = Uiso(H3B_11) = Uiso(H2B_22) = Uiso(H4A_11) = Uiso(H3B_22) =
Uiso(H4B_11) = Uiso(H4B_22) = Uiso(H5A_11) = Uiso(H5B_22) = Uiso(H5B_11) =
Uiso(H1B_23) = Uiso(H1A_12) = Uiso(H2B_23) = Uiso(H1B_12) = Uiso(H3B_23) =
Uiso(H2A_12) = Uiso(H4B_23) = Uiso(H2B_12) = Uiso(H5B_23) = Uiso(H3A_12) =
Uiso(H1B_24) = Uiso(H3B_12) = Uiso(H2B_24) = Uiso(H4A_12) = Uiso(H3B_24) =
Uiso(H4B_12) = Uiso(H4B_24) = Uiso(H5A_12) = Uiso(H5B_24) = Uiso(H5B_12) =
Uiso(H1B_25) = Uiso(H1A_13) = Uiso(H2B_25) = Uiso(H1B_13) = Uiso(H3B_25) =
Uiso(H2A_13) = Uiso(H4B_25) = Uiso(H2B_13) = Uiso(H5B_25) = Uiso(H3A_13)
4. Rigid body (RIGU) restrains
 N2_1, C1_1, C2_1, C3_1, C4_1, C5_1
 N2_2, C1_2, C2_2, C3_2, C4_2, C5_2
 N2_3, C1_3, C2_3, C3_3, C4_3, C5_3
 N2_4, C1_4, C2_4, C3_4, C4_4, C5_4
 N2_5, C1_5, C2_5, C3_5, C4_5, C5_5
 N2_6, C1_6, C2_6, C3_6, C4_6, C5_6
 N2_7, C1_7, C2_7, C3_7, C4_7, C5_7
 N2_8, C1_8, C2_8, C3_8, C4_8, C5_8
 N2_9, C1_9, C2_9, C3_9, C4_9, C5_9
 N2_10, C1_10, C2_10, C3_10, C4_10, C5_10
 N2_11, C1_11, C2_11, C3_11, C4_11, C5_11
 N2_12, C1_12, C2_12, C3_12, C4_12, C5_12
 N2_13, C1_13, C2_13, C3_13, C4_13, C5_13
 N2_14, C1_14, C2_14, C3_14, C4_14, C5_14
 N2_15, C1_15, C2_15, C3_15, C4_15, C5_15
 N2_16, C1_16, C2_16, C3_16, C4_16, C5_16
 N2_17, C1_17, C2_17, C3_17, C4_17, C5_17
 N2_18, C1_18, C2_18, C3_18, C4_18, C5_18
 N2_19, C1_19, C2_19, C3_19, C4_19, C5_19
 N2_20, C1_20, C2_20, C3_20, C4_20, C5_20
 N2_21, C1_21, C2_21, C3_21, C4_21, C5_21
 N2_22, C1_22, C2_22, C3_22, C4_22, C5_22
 N2_23, C1_23, C2_23, C3_23, C4_23, C5_23
 N2_24, C1_24, C2_24, C3_24, C4_24, C5_24
 N2_25, C1_25, C2_25, C3_25, C4_25, C5_25
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.004
 P3, N9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, P1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{N2_2, C1_2, C2_2, C3_2, C4_2, C5_2}
{N2_3, C1_3, C2_3, C3_3, C4_3, C5_3}
{N2_4, C1_4, C2_4, C3_4, C4_4, C5_4}
{N2_5, C1_5, C2_5, C3_5, C4_5, C5_5}
{N2_6, C1_6, C2_6, C3_6, C4_6, C5_6}
{N2_7, C1_7, C2_7, C3_7, C4_7, C5_7}
{N2_8, C1_8, C2_8, C3_8, C4_8, C5_8}
{N2_9, C1_9, C2_9, C3_9, C4_9, C5_9}
{N2_10, C1_10, C2_10, C3_10, C4_10, C5_10}
{N2_11, C1_11, C2_11, C3_11, C4_11, C5_11}
{N2_12, C1_12, C2_12, C3_12, C4_12, C5_12}
{N2_13, C1_13, C2_13, C3_13, C4_13, C5_13}
{N2_14, C1_14, C2_14, C3_14, C4_14, C5_14}
{N2_15, C1_15, C2_15, C3_15, C4_15, C5_15}
{N2_16, C1_16, C2_16, C3_16, C4_16, C5_16}
{N2_17, C1_17, C2_17, C3_17, C4_17, C5_17}
{N2_18, C1_18, C2_18, C3_18, C4_18, C5_18}
{N2_19, C1_19, C2_19, C3_19, C4_19, C5_19}
{N2_20, C1_20, C2_20, C3_20, C4_20, C5_20}
{N2_21, C1_21, C2_21, C3_21, C4_21, C5_21}
{N2_22, C1_22, C2_22, C3_22, C4_22, C5_22}
{N2_23, C1_23, C2_23, C3_23, C4_23, C5_23}
{N2_24, C1_24, C2_24, C3_24, C4_24, C5_24}
{N2_25, C1_25, C2_25, C3_25, C4_25, C5_25}
as
{N2_1, C1_1, C2_1, C3_1, C4_1, C5_1} sigma for 1-2: 0.002 1-3: 0.004
6. Others
 Sof(N2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=1-FVAR(1)
 Sof(N2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates and stretchable bonds:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_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
Fe1 Fe 0.96866(2) 0.30777(2) 0.73653(2) 0.01469(5) Uani 1 1 d . . . . .
Fe2 Fe 0.80596(2) 0.28610(2) 0.74538(2) 0.01410(5) Uani 1 1 d . . . . .
P1 P 1.10950(3) 0.41142(2) 0.74655(2) 0.01711(9) Uani 1 1 d D . . . .
P3 P 0.60582(3) 0.32411(2) 0.76487(2) 0.01406(8) Uani 1 1 d D . . . .
P4 P 0.86172(3) 0.26779(2) 0.60397(2) 0.01458(9) Uani 1 1 d D . . . .
N1 N 1.07997(10) 0.33930(9) 0.73344(8) 0.0204(3) Uani 1 1 d . . . . .
N5 N 0.90148(10) 0.28086(8) 0.80332(7) 0.0177(3) Uani 1 1 d D . . . .
N9 N 0.68888(10) 0.28789(8) 0.75195(8) 0.0191(3) Uani 1 1 d . . . . .
N13 N 0.87579(10) 0.29775(8) 0.67303(7) 0.0172(3) Uani 1 1 d . . . . .
Fe3 Fe 0.67588(2) 0.77861(2) 0.74422(2) 0.01641(6) Uani 1 1 d . . . . .
Fe4 Fe 0.51479(2) 0.80607(2) 0.73315(2) 0.02012(6) Uani 1 1 d . . . . .
P5 P 0.87375(3) 0.82910(3) 0.76617(2) 0.01890(9) Uani 1 1 d D . . . .
P7 P 0.38286(3) 0.91820(3) 0.74272(2) 0.02215(10) Uani 1 1 d D . . . .
N17 N 0.79308(11) 0.78753(9) 0.75389(8) 0.0227(3) Uani 1 1 d . . . . .
N21 N 0.58486(11) 0.78090(9) 0.80389(8) 0.0221(3) Uani 1 1 d . . . . .
N25 N 0.40936(13) 0.84620(11) 0.72848(9) 0.0337(5) Uani 1 1 d . . . . .
N29 N 0.59760(11) 0.77816(8) 0.67022(7) 0.0192(3) Uani 1 1 d . . . . .
P2 P 0.91935(3) 0.24167(2) 0.86229(2) 0.01620(9) Uani 1 1 d D . . . .
P6 P 0.57117(3) 0.74196(3) 0.86112(2) 0.01936(10) Uani 1 1 d D . . . .
P8 P 0.61056(3) 0.75325(2) 0.60084(2) 0.01464(9) Uani 1 1 d D . . . .
N2_1 N 1.16373(10) 0.43604(7) 0.68783(7) 0.0230(3) Uani 1 1 d D . . . .
C1_1 C 1.18279(11) 0.39111(9) 0.63280(8) 0.0259(4) Uani 1 1 d D . . . .
H1A_1 H 1.14915(13) 0.40344(9) 0.59588(13) 0.031 Uiso 1 1 calc DR U . . .
H1B_1 H 1.16646(11) 0.34589(14) 0.64002(9) 0.031 Uiso 1 1 calc DR U . . .
C2_1 C 1.27689(11) 0.39339(8) 0.61984(10) 0.0309(4) Uani 1 1 d D . . . .
H2A_1 H 1.28779(11) 0.36506(11) 0.58090(14) 0.037 Uiso 1 1 calc DR U . . .
H2B_1 H 1.31010(14) 0.37619(9) 0.65468(13) 0.037 Uiso 1 1 calc DR U . . .
C3_1 C 1.30583(13) 0.46333(9) 0.61292(9) 0.0318(4) Uani 1 1 d D . . . .
H3A_1 H 1.3682(2) 0.46427(9) 0.60875(9) 0.038 Uiso 1 1 calc DR U . . .
H3B_1 H 1.27879(14) 0.47831(9) 0.57448(13) 0.038 Uiso 1 1 calc DR U . . .
C4_1 C 1.28200(12) 0.50940(10) 0.66962(10) 0.0356(5) Uani 1 1 d D . . . .
H4A_1 H 1.31548(14) 0.49829(10) 0.70707(14) 0.043 Uiso 1 1 calc DR U . . .
H4B_1 H 1.29606(12) 0.55509(15) 0.66247(10) 0.043 Uiso 1 1 calc DR U . . .
C5_1 C 1.18771(11) 0.50409(7) 0.68125(10) 0.0280(4) Uani 1 1 d D . . . .
H5A_1 H 1.17445(12) 0.53211(10) 0.71989(14) 0.034 Uiso 1 1 calc DR U . . .
H5B_1 H 1.15426(14) 0.52001(8) 0.64586(13) 0.034 Uiso 1 1 calc DR U . . .
N2_2 N 0.94331(8) 0.22241(7) 0.57752(7) 0.0188(3) Uani 1 1 d D . . . .
C1_2 C 0.93913(10) 0.17400(8) 0.52220(8) 0.0245(4) Uani 1 1 d D . . . .
H1A_2 H 0.95404(11) 0.19536(10) 0.48469(12) 0.029 Uiso 1 1 calc DR U . . .
H1B_2 H 0.88049(18) 0.15649(9) 0.51536(8) 0.029 Uiso 1 1 calc DR U . . .
C2_2 C 1.00024(10) 0.11809(8) 0.53127(11) 0.0317(4) Uani 1 1 d D . . . .
H2A_2 H 0.99832(10) 0.08662(11) 0.49311(14) 0.038 Uiso 1 1 calc DR U . . .
H2B_2 H 0.98250(11) 0.09458(10) 0.56677(14) 0.038 Uiso 1 1 calc DR U . . .
C3_2 C 1.09085(10) 0.14391(9) 0.54436(9) 0.0279(4) Uani 1 1 d D . . . .
H3A_2 H 1.12848(14) 0.10760(13) 0.55476(9) 0.034 Uiso 1 1 calc DR U . . .
H3B_2 H 1.11185(11) 0.16139(10) 0.50642(13) 0.034 Uiso 1 1 calc DR U . . .
C4_2 C 1.09352(11) 0.19787(9) 0.59865(9) 0.0307(4) Uani 1 1 d D . . . .
H4A_2 H 1.08165(11) 0.17863(10) 0.63794(13) 0.037 Uiso 1 1 calc DR U . . .
H4B_2 H 1.15117(18) 0.21756(10) 0.60335(9) 0.037 Uiso 1 1 calc DR U . . .
C5_2 C 1.02891(9) 0.25103(8) 0.58819(9) 0.0222(3) Uani 1 1 d D . . . .
H5A_2 H 1.02971(9) 0.28389(11) 0.62530(13) 0.027 Uiso 1 1 calc DR U . . .
H5B_2 H 1.04413(10) 0.27359(10) 0.55147(13) 0.027 Uiso 1 1 calc DR U . . .
N2_3 N 0.84242(11) 0.32687(6) 0.55784(6) 0.0197(3) Uani 1 1 d D . . . .
C1_3 C 0.83090(12) 0.31464(9) 0.48970(6) 0.0230(4) Uani 1 1 d D . . . .
H1A_3 H 0.77298(19) 0.32796(9) 0.47675(7) 0.028 Uiso 1 1 calc DR U . . .
H1B_3 H 0.83665(12) 0.26714(15) 0.47695(7) 0.028 Uiso 1 1 calc DR U . . .
C2_3 C 0.89602(13) 0.35245(8) 0.45689(8) 0.0262(4) Uani 1 1 d D . . . .
H2A_3 H 0.88327(13) 0.34677(8) 0.41113(14) 0.031 Uiso 1 1 calc DR U . . .
H2B_3 H 0.95329(19) 0.33447(9) 0.46478(8) 0.031 Uiso 1 1 calc DR U . . .
C3_3 C 0.89565(15) 0.42536(8) 0.47990(7) 0.0289(4) Uani 1 1 d D . . . .
H3A_3 H 0.94285(19) 0.44777(10) 0.46137(9) 0.035 Uiso 1 1 calc DR U . . .
H3B_3 H 0.8416(2) 0.44502(9) 0.46608(8) 0.035 Uiso 1 1 calc DR U . . .
C4_3 C 0.90545(12) 0.43537(8) 0.55110(7) 0.0238(4) Uani 1 1 d D . . . .
H4A_3 H 0.90036(12) 0.48256(14) 0.56549(8) 0.029 Uiso 1 1 calc DR U . . .
H4B_3 H 0.96246(19) 0.42065(9) 0.56468(8) 0.029 Uiso 1 1 calc DR U . . .
C5_3 C 0.83742(11) 0.39666(7) 0.58037(7) 0.0198(3) Uani 1 1 d D . . . .
H5A_3 H 0.84548(11) 0.40230(7) 0.62658(14) 0.024 Uiso 1 1 calc DR U . . .
H5B_3 H 0.78054(18) 0.41354(8) 0.56928(8) 0.024 Uiso 1 1 calc DR U . . .
N2_4 N 1.17063(9) 0.42413(7) 0.81272(7) 0.0198(3) Uani 1 1 d D . . . .
C1_4 C 1.23410(12) 0.37297(8) 0.82058(8) 0.0254(4) Uani 1 1 d D . . . .
H1A_4 H 1.28407(17) 0.38087(8) 0.79572(10) 0.030 Uiso 1 1 calc DR U . . .
H1B_4 H 1.20962(13) 0.32963(14) 0.80480(9) 0.030 Uiso 1 1 calc DR U . . .
C2_4 C 1.26189(13) 0.37273(8) 0.88916(8) 0.0291(4) Uani 1 1 d D . . . .
H2A_4 H 1.30729(17) 0.33993(12) 0.89320(8) 0.035 Uiso 1 1 calc DR U . . .
H2B_4 H 1.21321(18) 0.35997(9) 0.91322(10) 0.035 Uiso 1 1 calc DR U . . .
C3_4 C 1.29467(12) 0.44022(9) 0.91625(9) 0.0295(4) Uani 1 1 d D . . . .
H3A_4 H 1.30728(12) 0.44010(9) 0.96179(14) 0.035 Uiso 1 1 calc DR U . . .
H3B_4 H 1.34795(18) 0.45048(9) 0.89617(10) 0.035 Uiso 1 1 calc DR U . . .
C4_4 C 1.22854(13) 0.49240(9) 0.90512(7) 0.0280(4) Uani 1 1 d D . . . .
H4A_4 H 1.17761(18) 0.48503(9) 0.92916(10) 0.034 Uiso 1 1 calc DR U . . .
H4B_4 H 1.25202(14) 0.53632(14) 0.91997(8) 0.034 Uiso 1 1 calc DR U . . .
C5_4 C 1.20368(13) 0.48967(7) 0.83565(7) 0.0240(4) Uani 1 1 d D . . . .
H5A_4 H 1.15972(17) 0.52297(11) 0.82893(8) 0.029 Uiso 1 1 calc DR U . . .
H5B_4 H 1.25389(18) 0.49977(8) 0.81189(9) 0.029 Uiso 1 1 calc DR U . . .
N2_5 N 1.03964(9) 0.47377(8) 0.75877(6) 0.0201(3) Uani 1 1 d D . . . .
C1_5 C 0.98207(12) 0.47951(9) 0.70398(7) 0.0244(4) Uani 1 1 d D . . . .
H1A_5 H 0.94249(15) 0.44158(13) 0.69856(7) 0.029 Uiso 1 1 calc DR U . . .
H1B_5 H 1.01557(14) 0.47886(9) 0.66585(12) 0.029 Uiso 1 1 calc DR U . . .
C2_5 C 0.93156(13) 0.54272(10) 0.71196(8) 0.0319(4) Uani 1 1 d D . . . .
H2A_5 H 0.89193(17) 0.54484(10) 0.67526(12) 0.038 Uiso 1 1 calc DR U . . .
H2B_5 H 0.97088(17) 0.58070(14) 0.71396(8) 0.038 Uiso 1 1 calc DR U . . .
C3_5 C 0.88126(12) 0.54655(12) 0.77161(8) 0.0337(5) Uani 1 1 d D . . . .
H3A_5 H 0.85344(14) 0.58981(16) 0.77820(8) 0.040 Uiso 1 1 calc DR U . . .
H3B_5 H 0.83650(16) 0.51222(14) 0.76745(8) 0.040 Uiso 1 1 calc DR U . . .
C4_5 C 0.94105(13) 0.53684(9) 0.82746(7) 0.0279(4) Uani 1 1 d D . . . .
H4A_5 H 0.98111(16) 0.57439(13) 0.83482(8) 0.033 Uiso 1 1 calc DR U . . .
H4B_5 H 0.90772(15) 0.53537(9) 0.86546(12) 0.033 Uiso 1 1 calc DR U . . .
C5_5 C 0.99077(11) 0.47351(8) 0.81580(7) 0.0216(3) Uani 1 1 d D . . . .
H5A_5 H 1.03003(15) 0.46858(9) 0.85217(11) 0.026 Uiso 1 1 calc DR U . . .
H5B_5 H 0.95095(15) 0.43573(13) 0.81120(7) 0.026 Uiso 1 1 calc DR U . . .
N2_6 N 0.99587(9) 0.18726(8) 0.84995(6) 0.0236(3) Uani 1 1 d D . . . .
C1_6 C 1.04295(10) 0.16005(12) 0.90152(8) 0.0305(4) Uani 1 1 d D . . . .
H1A_6 H 1.03345(10) 0.11207(17) 0.89881(8) 0.037 Uiso 1 1 calc DR U . . .
H1B_6 H 1.02223(11) 0.17969(13) 0.94210(13) 0.037 Uiso 1 1 calc DR U . . .
C2_6 C 1.13735(10) 0.17447(12) 0.89803(8) 0.0328(4) Uani 1 1 d D . . . .
H2A_6 H 1.16913(13) 0.15485(13) 0.93216(12) 0.039 Uiso 1 1 calc DR U . . .
H2B_6 H 1.14719(11) 0.22246(17) 0.90366(8) 0.039 Uiso 1 1 calc DR U . . .
C3_6 C 1.16956(12) 0.14633(14) 0.83480(8) 0.0407(6) Uani 1 1 d D . . . .
H3A_6 H 1.22976(19) 0.15917(14) 0.83167(8) 0.049 Uiso 1 1 calc DR U . . .
H3B_6 H 1.16634(12) 0.09785(19) 0.83146(8) 0.049 Uiso 1 1 calc DR U . . .
C4_6 C 1.11663(11) 0.17144(13) 0.78139(8) 0.0361(5) Uani 1 1 d D . . . .
H4A_6 H 1.12649(11) 0.21912(18) 0.78107(8) 0.043 Uiso 1 1 calc DR U . . .
H4B_6 H 1.13449(11) 0.14931(14) 0.74094(13) 0.043 Uiso 1 1 calc DR U . . .
C5_6 C 1.02254(10) 0.15855(11) 0.78864(7) 0.0273(4) Uani 1 1 d D . . . .
H5A_6 H 0.98898(13) 0.17780(12) 0.75513(11) 0.033 Uiso 1 1 calc DR U . . .
H5B_6 H 1.01162(11) 0.11069(16) 0.78434(7) 0.033 Uiso 1 1 calc DR U . . .
N2_7 N 0.83818(8) 0.20040(6) 0.88733(7) 0.0183(3) Uani 1 1 d D . . . .
C1_7 C 0.76099(10) 0.23776(8) 0.90316(9) 0.0226(4) Uani 1 1 d D . . . .
H1A_7 H 0.72412(14) 0.23982(8) 0.86497(13) 0.027 Uiso 1 1 calc DR U . . .
H1B_7 H 0.77669(11) 0.28314(14) 0.91987(10) 0.027 Uiso 1 1 calc DR U . . .
C2_7 C 0.71301(13) 0.20495(8) 0.95187(9) 0.0285(4) Uani 1 1 d D . . . .
H2A_7 H 0.65990(18) 0.22916(10) 0.96100(9) 0.034 Uiso 1 1 calc DR U . . .
H2B_7 H 0.74821(15) 0.20626(8) 0.99123(13) 0.034 Uiso 1 1 calc DR U . . .
C3_7 C 0.69169(11) 0.13380(8) 0.92819(10) 0.0301(4) Uani 1 1 d D . . . .
H3A_7 H 0.66666(13) 0.11179(10) 0.96222(13) 0.036 Uiso 1 1 calc DR U . . .
H3B_7 H 0.64898(16) 0.13279(8) 0.89300(14) 0.036 Uiso 1 1 calc DR U . . .
C4_7 C 0.77066(12) 0.09697(8) 0.90632(10) 0.0285(4) Uani 1 1 d D . . . .
H4A_7 H 0.75401(13) 0.05284(14) 0.88657(11) 0.034 Uiso 1 1 calc DR U . . .
H4B_7 H 0.80916(15) 0.09137(8) 0.94296(13) 0.034 Uiso 1 1 calc DR U . . .
C5_7 C 0.81740(12) 0.13352(7) 0.85953(8) 0.0242(4) Uani 1 1 d D . . . .
H5A_7 H 0.87026(18) 0.11002(9) 0.84806(9) 0.029 Uiso 1 1 calc DR U . . .
H5B_7 H 0.78125(15) 0.13534(7) 0.82096(13) 0.029 Uiso 1 1 calc DR U . . .
N2_8 N 0.51467(8) 0.28021(7) 0.75610(6) 0.0154(3) Uani 1 1 d D . . . .
C1_8 C 0.48406(10) 0.25958(9) 0.69148(6) 0.0202(3) Uani 1 1 d D . . . .
H1A_8 H 0.51593(13) 0.22059(13) 0.67462(8) 0.024 Uiso 1 1 calc DR U . . .
H1B_8 H 0.49370(10) 0.29525(13) 0.66465(9) 0.024 Uiso 1 1 calc DR U . . .
C2_8 C 0.38962(10) 0.24323(9) 0.69063(8) 0.0235(4) Uani 1 1 d D . . . .
H2A_8 H 0.36892(11) 0.22980(10) 0.64707(13) 0.028 Uiso 1 1 calc DR U . . .
H2B_8 H 0.35772(13) 0.28260(13) 0.70646(9) 0.028 Uiso 1 1 calc DR U . . .
C3_8 C 0.37394(12) 0.18783(9) 0.73145(8) 0.0265(4) Uani 1 1 d D . . . .
H3A_8 H 0.31206(19) 0.18048(9) 0.73388(8) 0.032 Uiso 1 1 calc DR U . . .
H3B_8 H 0.39935(13) 0.14681(14) 0.71240(9) 0.032 Uiso 1 1 calc DR U . . .
C4_8 C 0.41302(10) 0.20515(10) 0.79705(7) 0.0255(4) Uani 1 1 d D . . . .
H4A_8 H 0.38035(13) 0.24123(13) 0.81872(9) 0.031 Uiso 1 1 calc DR U . . .
H4B_8 H 0.40909(10) 0.16665(14) 0.82121(10) 0.031 Uiso 1 1 calc DR U . . .
C5_8 C 0.50563(10) 0.22603(9) 0.79554(8) 0.0217(3) Uani 1 1 d D . . . .
H5A_8 H 0.52747(11) 0.24016(9) 0.83868(13) 0.026 Uiso 1 1 calc DR U . . .
H5B_8 H 0.53982(13) 0.18825(13) 0.77881(9) 0.026 Uiso 1 1 calc DR U . . .
N2_9 N 0.58555(8) 0.38358(7) 0.71844(7) 0.0184(3) Uani 1 1 d D . . . .
C1_9 C 0.64763(11) 0.40485(8) 0.67550(9) 0.0238(4) Uani 1 1 d D . . . .
H1A_9 H 0.62567(12) 0.39472(8) 0.63174(14) 0.029 Uiso 1 1 calc DR U . . .
H1B_9 H 0.70127(17) 0.38055(10) 0.68063(9) 0.029 Uiso 1 1 calc DR U . . .
C2_9 C 0.66507(11) 0.47810(8) 0.68828(11) 0.0302(4) Uani 1 1 d D . . . .
H2A_9 H 0.70459(14) 0.49181(8) 0.65722(13) 0.036 Uiso 1 1 calc DR U . . .
H2B_9 H 0.69265(13) 0.48754(8) 0.73048(15) 0.036 Uiso 1 1 calc DR U . . .
C3_9 C 0.58300(11) 0.51730(8) 0.68456(10) 0.0302(4) Uani 1 1 d D . . . .
H3A_9 H 0.59520(12) 0.56427(14) 0.69720(11) 0.036 Uiso 1 1 calc DR U . . .
H3B_9 H 0.55961(13) 0.51302(9) 0.64083(15) 0.036 Uiso 1 1 calc DR U . . .
C4_9 C 0.51785(11) 0.49245(7) 0.72740(9) 0.0244(4) Uani 1 1 d D . . . .
H4A_9 H 0.53746(12) 0.50314(8) 0.77165(14) 0.029 Uiso 1 1 calc DR U . . .
H4B_9 H 0.46305(18) 0.51485(9) 0.72098(9) 0.029 Uiso 1 1 calc DR U . . .
C5_9 C 0.50492(9) 0.41869(7) 0.71419(9) 0.0202(3) Uani 1 1 d D . . . .
H5A_9 H 0.46570(13) 0.40344(8) 0.74470(12) 0.024 Uiso 1 1 calc DR U . . .
H5B_9 H 0.47845(11) 0.40860(7) 0.67170(14) 0.024 Uiso 1 1 calc DR U . . .
N2_10 N 0.59832(8) 0.35716(7) 0.84022(6) 0.0176(3) Uani 1 1 d D . . . .
C1_10 C 0.67055(10) 0.39979(10) 0.86288(7) 0.0230(4) Uani 1 1 d D . . . .
H1A_10 H 0.66396(10) 0.44276(14) 0.84596(8) 0.028 Uiso 1 1 calc DR U . . .
H1B_10 H 0.72377(16) 0.37982(11) 0.84719(8) 0.028 Uiso 1 1 calc DR U . . .
C2_10 C 0.67701(10) 0.41021(10) 0.93395(7) 0.0244(4) Uani 1 1 d D . . . .
H2A_10 H 0.72342(15) 0.44184(13) 0.94724(8) 0.029 Uiso 1 1 calc DR U . . .
H2B_10 H 0.69128(10) 0.36816(15) 0.95073(8) 0.029 Uiso 1 1 calc DR U . . .
C3_10 C 0.59396(10) 0.43608(9) 0.96106(8) 0.0245(4) Uani 1 1 d D . . . .
H3A_10 H 0.59790(10) 0.43802(9) 1.00735(14) 0.029 Uiso 1 1 calc DR U . . .
H3B_10 H 0.58337(10) 0.48092(15) 0.94933(8) 0.029 Uiso 1 1 calc DR U . . .
C4_10 C 0.52115(10) 0.39063(10) 0.93547(7) 0.0235(4) Uani 1 1 d D . . . .
H4A_10 H 0.52925(10) 0.34690(15) 0.95056(8) 0.028 Uiso 1 1 calc DR U . . .
H4B_10 H 0.46667(17) 0.40850(11) 0.95093(8) 0.028 Uiso 1 1 calc DR U . . .
C5_10 C 0.51803(9) 0.38406(9) 0.86416(7) 0.0201(3) Uani 1 1 d D . . . .
H5A_10 H 0.47034(15) 0.35475(12) 0.84804(8) 0.024 Uiso 1 1 calc DR U . . .
H5B_10 H 0.50801(9) 0.42760(14) 0.84911(8) 0.024 Uiso 1 1 calc DR U . . .
N2_11 N 0.96792(9) 0.79106(8) 0.75715(6) 0.0220(3) Uani 1 1 d D . . . .
C1_11 C 0.98341(11) 0.73565(10) 0.79453(9) 0.0282(4) Uani 1 1 d D . . . .
H1A_11 H 0.95058(14) 0.69672(14) 0.77547(10) 0.034 Uiso 1 1 calc DR U . . .
H1B_11 H 0.96368(12) 0.74701(10) 0.83765(14) 0.034 Uiso 1 1 calc DR U . . .
C2_11 C 1.07747(12) 0.71931(13) 0.79746(8) 0.0387(5) Uani 1 1 d D . . . .
H2A_11 H 1.08596(12) 0.67972(17) 0.82013(10) 0.046 Uiso 1 1 calc DR U . . .
H2B_11 H 1.10915(14) 0.75625(16) 0.82148(10) 0.046 Uiso 1 1 calc DR U . . .
C3_11 C 1.11339(14) 0.70677(11) 0.73240(9) 0.0385(5) Uani 1 1 d D . . . .
H3A_11 H 1.1761(2) 0.70227(12) 0.73626(9) 0.046 Uiso 1 1 calc DR U . . .
H3B_11 H 1.08947(15) 0.66516(16) 0.71092(11) 0.046 Uiso 1 1 calc DR U . . .
C4_11 C 1.09110(11) 0.76327(11) 0.69378(9) 0.0327(4) Uani 1 1 d D . . . .
H4A_11 H 1.12122(13) 0.80375(15) 0.71222(10) 0.039 Uiso 1 1 calc DR U . . .
H4B_11 H 1.10986(12) 0.75286(11) 0.65026(14) 0.039 Uiso 1 1 calc DR U . . .
C5_11 C 0.99552(10) 0.77464(11) 0.69279(7) 0.0263(4) Uani 1 1 d D . . . .
H5A_11 H 0.98115(11) 0.81108(14) 0.66706(9) 0.032 Uiso 1 1 calc DR U . . .
H5B_11 H 0.96539(13) 0.73447(15) 0.67359(8) 0.032 Uiso 1 1 calc DR U . . .
N2_12 N 0.88253(9) 0.88875(8) 0.71801(7) 0.0243(3) Uani 1 1 d D . . . .
C1_12 C 0.80698(10) 0.91167(11) 0.68457(8) 0.0296(4) Uani 1 1 d D . . . .
H1A_12 H 0.78266(12) 0.94997(14) 0.70974(11) 0.036 Uiso 1 1 calc DR U . . .
H1B_12 H 0.76330(15) 0.87625(14) 0.67930(9) 0.036 Uiso 1 1 calc DR U . . .
C2_12 C 0.82892(13) 0.93113(11) 0.62073(8) 0.0357(5) Uani 1 1 d D . . . .
H2A_12 H 0.77722(19) 0.94769(12) 0.59953(10) 0.043 Uiso 1 1 calc DR U . . .
H2B_12 H 0.84928(14) 0.89209(15) 0.59438(11) 0.043 Uiso 1 1 calc DR U . . .
C3_12 C 0.89784(13) 0.98431(11) 0.62740(11) 0.0391(5) Uani 1 1 d D . . . .
H3A_12 H 0.91476(14) 0.99423(11) 0.58521(15) 0.047 Uiso 1 1 calc DR U . . .
H3B_12 H 0.87540(14) 1.02513(15) 0.64967(12) 0.047 Uiso 1 1 calc DR U . . .
C4_12 C 0.97471(12) 0.96097(13) 0.66400(10) 0.0396(5) Uani 1 1 d D . . . .
H4A_12 H 1.00184(14) 0.92410(16) 0.63862(12) 0.047 Uiso 1 1 calc DR U . . .
H4B_12 H 1.01694(16) 0.99729(16) 0.67181(10) 0.047 Uiso 1 1 calc DR U . . .
C5_12 C 0.95024(13) 0.93850(12) 0.72612(9) 0.0378(6) Uani 1 1 d D . . . .
H5A_12 H 1.00099(18) 0.92007(13) 0.74690(10) 0.045 Uiso 1 1 calc DR U . . .
H5B_12 H 0.93082(14) 0.97686(15) 0.75383(11) 0.045 Uiso 1 1 calc DR U . . .
N2_13 N 0.69863(7) 0.71125(6) 0.58317(7) 0.0155(3) Uani 1 1 d D . . . .
C1_13 C 0.78064(9) 0.74649(7) 0.58793(8) 0.0175(3) Uani 1 1 d D . . . .
H1A_13 H 0.80168(10) 0.75256(7) 0.63240(14) 0.021 Uiso 1 1 calc DR U . . .
H1B_13 H 0.77311(9) 0.79051(13) 0.57295(9) 0.021 Uiso 1 1 calc DR U . . .
C2_13 C 0.84504(10) 0.70764(7) 0.54855(8) 0.0199(3) Uani 1 1 d D . . . .
H2A_13 H 0.90090(17) 0.73061(9) 0.55355(8) 0.024 Uiso 1 1 calc DR U . . .
H2B_13 H 0.82627(11) 0.70529(7) 0.50363(14) 0.024 Uiso 1 1 calc DR U . . .
C3_13 C 0.85504(10) 0.63828(8) 0.56783(10) 0.0250(4) Uani 1 1 d D . . . .
H3A_13 H 0.89176(13) 0.61247(10) 0.53799(12) 0.030 Uiso 1 1 calc DR U . . .
H3B_13 H 0.88319(12) 0.64024(8) 0.61023(15) 0.030 Uiso 1 1 calc DR U . . .
C4_13 C 0.76888(10) 0.60436(7) 0.56844(9) 0.0228(4) Uani 1 1 d D . . . .
H4A_13 H 0.74501(12) 0.59563(8) 0.52484(14) 0.027 Uiso 1 1 calc DR U . . .
H4B_13 H 0.77604(10) 0.56162(13) 0.58609(10) 0.027 Uiso 1 1 calc DR U . . .
C5_13 C 0.70754(10) 0.64688(7) 0.60759(8) 0.0198(3) Uani 1 1 d D . . . .
H5A_13 H 0.65115(17) 0.62482(9) 0.60623(8) 0.024 Uiso 1 1 calc DR U . . .
H5B_13 H 0.72916(12) 0.65289(7) 0.65192(14) 0.024 Uiso 1 1 calc DR U . . .
N2_14 N 0.88741(9) 0.86322(8) 0.84122(6) 0.0219(3) Uani 1 1 d D . . . .
C1_14 C 0.96861(10) 0.89241(11) 0.86633(7) 0.0265(4) Uani 1 1 d D . . . .
H1A_14 H 0.97482(10) 0.93697(16) 0.85254(8) 0.032 Uiso 1 1 calc DR U . . .
H1B_14 H 1.01636(15) 0.86515(13) 0.84978(8) 0.032 Uiso 1 1 calc DR U . . .
C2_14 C 0.97220(11) 0.89681(11) 0.93757(7) 0.0286(4) Uani 1 1 d D . . . .
H2A_14 H 1.02742(18) 0.91638(12) 0.95403(8) 0.034 Uiso 1 1 calc DR U . . .
H2B_14 H 0.96796(11) 0.85211(15) 0.95137(8) 0.034 Uiso 1 1 calc DR U . . .
C3_14 C 0.89934(10) 0.93896(10) 0.96375(8) 0.0268(4) Uani 1 1 d D . . . .
H3A_14 H 0.90007(10) 0.93957(10) 1.01011(14) 0.032 Uiso 1 1 calc DR U . . .
H3B_14 H 0.90627(11) 0.98474(15) 0.95322(8) 0.032 Uiso 1 1 calc DR U . . .
C4_14 C 0.81511(10) 0.91075(11) 0.93559(7) 0.0278(4) Uani 1 1 d D . . . .
H4A_14 H 0.80471(11) 0.86757(15) 0.95133(8) 0.033 Uiso 1 1 calc DR U . . .
H4B_14 H 0.76824(16) 0.94054(13) 0.94928(8) 0.033 Uiso 1 1 calc DR U . . .
C5_14 C 0.81496(10) 0.90221(10) 0.86446(7) 0.0252(4) Uani 1 1 d D . . . .
H5A_14 H 0.76122(17) 0.88024(11) 0.84791(8) 0.030 Uiso 1 1 calc DR U . . .
H5B_14 H 0.81702(10) 0.94607(15) 0.84858(8) 0.030 Uiso 1 1 calc DR U . . .
N2_15 N 0.65372(8) 0.70021(6) 0.88681(7) 0.0193(3) Uani 1 1 d D . . . .
C1_15 C 0.67484(12) 0.63592(7) 0.85466(8) 0.0241(4) Uani 1 1 d D . . . .
H1A_15 H 0.70818(14) 0.64201(8) 0.81730(12) 0.029 Uiso 1 1 calc DR U . . .
H1B_15 H 0.62176(18) 0.61170(10) 0.84028(9) 0.029 Uiso 1 1 calc DR U . . .
C2_15 C 0.72635(12) 0.59665(8) 0.89912(10) 0.0294(4) Uani 1 1 d D . . . .
H2A_15 H 0.74360(13) 0.55446(13) 0.87637(11) 0.035 Uiso 1 1 calc DR U . . .
H2B_15 H 0.69052(15) 0.58652(8) 0.93404(13) 0.035 Uiso 1 1 calc DR U . . .
C3_15 C 0.80542(11) 0.63442(8) 0.92578(10) 0.0282(4) Uani 1 1 d D . . . .
H3A_15 H 0.83349(13) 0.61032(10) 0.95878(13) 0.034 Uiso 1 1 calc DR U . . .
H3B_15 H 0.84615(15) 0.63736(8) 0.89196(13) 0.034 Uiso 1 1 calc DR U . . .
C4_15 C 0.78313(12) 0.70329(8) 0.95362(8) 0.0264(4) Uani 1 1 d D . . . .
H4A_15 H 0.75007(15) 0.70060(8) 0.99178(13) 0.032 Uiso 1 1 calc DR U . . .
H4B_15 H 0.83616(18) 0.72847(10) 0.96602(9) 0.032 Uiso 1 1 calc DR U . . .
C5_15 C 0.73111(10) 0.73859(7) 0.90613(8) 0.0206(3) Uani 1 1 d D . . . .
H5A_15 H 0.71547(10) 0.78293(13) 0.92511(9) 0.025 Uiso 1 1 calc DR U . . .
H5B_15 H 0.76528(13) 0.74382(7) 0.86899(12) 0.025 Uiso 1 1 calc DR U . . .
N2_16 N 0.45473(17) 0.97678(18) 0.75800(13) 0.0292(4) Uani 0.507(4) 1 d D . P A
1
C1_16 C 0.5058(2) 0.97046(16) 0.81615(12) 0.0193(7) Uani 0.507(4) 1 d D . P A 1
H1A_16 H 0.5423(2) 0.93099(19) 0.81088(12) 0.023 Uiso 0.507(4) 1 calc DR U P A
1
H1B_16 H 0.4678(2) 0.96574(16) 0.85135(15) 0.023 Uiso 0.507(4) 1 calc DR U P A
1
C2_16 C 0.5607(2) 1.03187(16) 0.83020(11) 0.0226(8) Uani 0.507(4) 1 d D . P A 1
H2A_16 H 0.5959(2) 1.02851(16) 0.86920(15) 0.027 Uiso 0.507(4) 1 calc DR U P A
1
H2B_16 H 0.5236(2) 1.07086(19) 0.83709(11) 0.027 Uiso 0.507(4) 1 calc DR U P A
1
C3_16 C 0.61856(19) 1.0405(2) 0.77613(13) 0.0261(9) Uani 0.507(4) 1 d D . P A 1
H3A_16 H 0.6488(2) 1.0833(2) 0.78394(13) 0.031 Uiso 0.507(4) 1 calc DR U P A 1
H3B_16 H 0.6618(2) 1.0052(2) 0.77361(13) 0.031 Uiso 0.507(4) 1 calc DR U P A 1
C4_16 C 0.5671(2) 1.03788(16) 0.71432(12) 0.0231(8) Uani 0.507(4) 1 d D . P A 1
H4A_16 H 0.6063(2) 1.03803(16) 0.67917(15) 0.028 Uiso 0.507(4) 1 calc DR U P A
1
H4B_16 H 0.5307(2) 1.07738(18) 0.71417(12) 0.028 Uiso 0.507(4) 1 calc DR U P A
1
C5_16 C 0.5115(2) 0.97643(16) 0.70485(11) 0.0202(7) Uani 0.507(4) 1 d D . P A 1
H5A_16 H 0.4773(2) 0.97580(16) 0.66488(15) 0.024 Uiso 0.507(4) 1 calc DR U P A
1
H5B_16 H 0.5476(2) 0.93667(19) 0.70279(11) 0.024 Uiso 0.507(4) 1 calc DR U P A
1
N2_17 N 0.45370(18) 0.98193(18) 0.75909(13) 0.0292(4) Uani 0.493(4) 1 d D . P A
2
C1_17 C 0.49971(16) 1.01236(19) 0.71069(12) 0.0219(7) Uani 0.493(4) 1 d D . P A
2
H1A_17 H 0.49542(16) 1.0609(2) 0.71809(12) 0.026 Uiso 0.493(4) 1 calc DR U P A
2
H1B_17 H 0.47323(18) 0.9983(2) 0.66870(16) 0.026 Uiso 0.493(4) 1 calc DR U P A
2
C2_17 C 0.59273(16) 0.99265(19) 0.71218(11) 0.0223(8) Uani 0.493(4) 1 d D . P A
2
H2A_17 H 0.62284(18) 1.0140(2) 0.67974(14) 0.027 Uiso 0.493(4) 1 calc DR U P A
2
H2B_17 H 0.59711(16) 0.9444(2) 0.70237(12) 0.027 Uiso 0.493(4) 1 calc DR U P A
2
C3_17 C 0.63486(16) 1.0129(2) 0.77661(13) 0.0234(9) Uani 0.493(4) 1 d D . P A 2
H3A_17 H 0.6940(2) 0.9962(2) 0.77811(13) 0.028 Uiso 0.493(4) 1 calc DR U P A 2
H3B_17 H 0.63705(17) 1.0615(2) 0.78440(13) 0.028 Uiso 0.493(4) 1 calc DR U P A
2
C4_17 C 0.58400(17) 0.98479(19) 0.82679(12) 0.0223(8) Uani 0.493(4) 1 d D . P A
2
H4A_17 H 0.58803(17) 0.9362(2) 0.82196(12) 0.027 Uiso 0.493(4) 1 calc DR U P A
2
H4B_17 H 0.60840(18) 1.00098(19) 0.86892(16) 0.027 Uiso 0.493(4) 1 calc DR U P
A 2
C5_17 C 0.49113(16) 1.0047(2) 0.82169(11) 0.0225(8) Uani 0.493(4) 1 d D . P A 2
H5A_17 H 0.45899(18) 0.9853(2) 0.85435(14) 0.027 Uiso 0.493(4) 1 calc DR U P A
2
H5B_17 H 0.48676(16) 1.0532(2) 0.82899(12) 0.027 Uiso 0.493(4) 1 calc DR U P A
2
N2_18 N 0.32450(9) 0.92914(7) 0.80714(7) 0.0204(3) Uani 1 1 d D . . . .
C1_18 C 0.29090(13) 0.99360(7) 0.82993(7) 0.0233(4) Uani 1 1 d D . . . .
H1A_18 H 0.23884(18) 1.00283(8) 0.80469(10) 0.028 Uiso 1 1 calc DR U . . .
H1B_18 H 0.33371(17) 1.02817(11) 0.82481(8) 0.028 Uiso 1 1 calc DR U . . .
C2_18 C 0.26986(13) 0.99526(9) 0.89864(7) 0.0285(4) Uani 1 1 d D . . . .
H2A_18 H 0.24571(15) 1.03867(14) 0.91299(8) 0.034 Uiso 1 1 calc DR U . . .
H2B_18 H 0.32269(19) 0.98923(9) 0.92423(10) 0.034 Uiso 1 1 calc DR U . . .
C3_18 C 0.20601(13) 0.94126(9) 0.90816(9) 0.0306(4) Uani 1 1 d D . . . .
H3A_18 H 0.19672(13) 0.94050(9) 0.95361(15) 0.037 Uiso 1 1 calc DR U . . .
H3B_18 H 0.15068(19) 0.95025(9) 0.88690(10) 0.037 Uiso 1 1 calc DR U . . .
C4_18 C 0.23940(15) 0.87506(8) 0.88130(9) 0.0332(4) Uani 1 1 d D . . . .
H4A_18 H 0.29043(19) 0.86345(9) 0.90650(11) 0.040 Uiso 1 1 calc DR U . . .
H4B_18 H 0.19533(18) 0.84078(12) 0.88400(9) 0.040 Uiso 1 1 calc DR U . . .
C5_18 C 0.26245(13) 0.87669(8) 0.81334(8) 0.0298(4) Uani 1 1 d D . . . .
H5A_18 H 0.28673(15) 0.83376(14) 0.79759(9) 0.036 Uiso 1 1 calc DR U . . .
H5B_18 H 0.21031(19) 0.88398(9) 0.78741(11) 0.036 Uiso 1 1 calc DR U . . .
N2_19 N 0.32664(10) 0.94384(7) 0.68269(7) 0.0233(3) Uani 1 1 d D . . . .
C1_19 C 0.30177(11) 1.01179(7) 0.67705(9) 0.0244(4) Uani 1 1 d D . . . .
H1A_19 H 0.33747(14) 1.03055(9) 0.64601(12) 0.029 Uiso 1 1 calc DR U . . .
H1B_19 H 0.31164(11) 1.03820(10) 0.71812(13) 0.029 Uiso 1 1 calc DR U . . .
C2_19 C 0.20873(11) 1.01566(10) 0.65639(9) 0.0351(5) Uani 1 1 d D . . . .
H2A_19 H 0.19430(12) 1.06172(15) 0.64989(9) 0.042 Uiso 1 1 calc DR U . . .
H2B_19 H 0.17267(15) 1.00178(11) 0.68972(12) 0.042 Uiso 1 1 calc DR U . . .
C3_19 C 0.19043(13) 0.97161(10) 0.59562(9) 0.0351(5) Uani 1 1 d D . . . .
H3A_19 H 0.1284(2) 0.97142(10) 0.58492(9) 0.042 Uiso 1 1 calc DR U . . .
H3B_19 H 0.22042(15) 0.98913(10) 0.56091(12) 0.042 Uiso 1 1 calc DR U . . .
C4_19 C 0.21982(12) 0.90182(9) 0.60264(11) 0.0366(5) Uani 1 1 d D . . . .
H4A_19 H 0.18482(15) 0.88239(10) 0.63369(13) 0.044 Uiso 1 1 calc DR U . . .
H4B_19 H 0.21172(12) 0.87464(11) 0.56181(15) 0.044 Uiso 1 1 calc DR U . . .
C5_19 C 0.31300(12) 0.90124(9) 0.62412(8) 0.0289(4) Uani 1 1 d D . . . .
H5A_19 H 0.33025(12) 0.85574(14) 0.63065(9) 0.035 Uiso 1 1 calc DR U . . .
H5B_19 H 0.34861(15) 0.91675(10) 0.59129(12) 0.035 Uiso 1 1 calc DR U . . .
N2_20 N 0.55057(10) 0.79045(7) 0.92545(6) 0.0230(3) Uani 1 1 d D . . . .
C1_20 C 0.49185(12) 0.84549(8) 0.92172(8) 0.0250(4) Uani 1 1 d D . . . .
H1A_20 H 0.43583(18) 0.83361(8) 0.93727(9) 0.030 Uiso 1 1 calc DR U . . .
H1B_20 H 0.48334(12) 0.85462(8) 0.87731(14) 0.030 Uiso 1 1 calc DR U . . .
C2_20 C 0.52643(16) 0.90660(8) 0.96054(8) 0.0339(5) Uani 1 1 d D . . . .
H2A_20 H 0.48395(19) 0.94230(12) 0.95975(8) 0.041 Uiso 1 1 calc DR U . . .
H2B_20 H 0.5790(2) 0.92146(9) 0.94193(9) 0.041 Uiso 1 1 calc DR U . . .
C3_20 C 0.54618(14) 0.89311(10) 1.02821(8) 0.0338(5) Uani 1 1 d D . . . .
H3A_20 H 0.57425(16) 0.93216(14) 1.05155(10) 0.041 Uiso 1 1 calc DR U . . .
H3B_20 H 0.49245(19) 0.88460(10) 1.04887(9) 0.041 Uiso 1 1 calc DR U . . .
C4_20 C 0.60431(14) 0.83393(10) 1.02998(9) 0.0411(5) Uani 1 1 d D . . . .
H4A_20 H 0.6606(2) 0.84449(10) 1.01400(10) 0.049 Uiso 1 1 calc DR U . . .
H4B_20 H 0.61307(14) 0.82338(10) 1.07395(14) 0.049 Uiso 1 1 calc DR U . . .
C5_20 C 0.56569(14) 0.77482(9) 0.99011(7) 0.0340(5) Uani 1 1 d D . . . .
H5A_20 H 0.60492(17) 0.73698(13) 0.99076(7) 0.041 Uiso 1 1 calc DR U . . .
H5B_20 H 0.5112(2) 0.76239(10) 1.00766(8) 0.041 Uiso 1 1 calc DR U . . .
N2_21 N 0.53535(8) 0.69894(7) 0.57213(6) 0.0198(3) Uani 1 1 d D . . . .
C1_21 C 0.44778(9) 0.70423(8) 0.59320(8) 0.0217(3) Uani 1 1 d D . . . .
H1A_21 H 0.41370(13) 0.73082(10) 0.56522(11) 0.026 Uiso 1 1 calc DR U . . .
H1B_21 H 0.44787(9) 0.72686(10) 0.63637(14) 0.026 Uiso 1 1 calc DR U . . .
C2_21 C 0.40762(12) 0.63661(9) 0.59246(8) 0.0277(4) Uani 1 1 d D . . . .
H2A_21 H 0.34751(19) 0.64124(9) 0.60452(9) 0.033 Uiso 1 1 calc DR U . . .
H2B_21 H 0.43824(14) 0.61172(11) 0.62372(11) 0.033 Uiso 1 1 calc DR U . . .
C3_21 C 0.41089(11) 0.59863(10) 0.52765(8) 0.0285(4) Uani 1 1 d D . . . .
H3A_21 H 0.38951(12) 0.55322(15) 0.52939(8) 0.034 Uiso 1 1 calc DR U . . .
H3B_21 H 0.37370(14) 0.62009(11) 0.49738(11) 0.034 Uiso 1 1 calc DR U . . .
C4_21 C 0.50180(11) 0.59655(8) 0.50567(9) 0.0254(4) Uani 1 1 d D . . . .
H4A_21 H 0.53732(14) 0.56993(10) 0.53274(11) 0.030 Uiso 1 1 calc DR U . . .
H4B_21 H 0.50247(11) 0.57535(9) 0.46199(14) 0.030 Uiso 1 1 calc DR U . . .
C5_21 C 0.53886(11) 0.66555(8) 0.50842(7) 0.0207(3) Uani 1 1 d D . . . .
H5A_21 H 0.59882(19) 0.66319(8) 0.49564(8) 0.025 Uiso 1 1 calc DR U . . .
H5B_21 H 0.50625(14) 0.69105(10) 0.47865(10) 0.025 Uiso 1 1 calc DR U . . .
N2_22 N 0.78124(8) 0.21456(6) 0.58739(7) 0.0164(3) Uani 1 1 d D . . . .
C1_22 C 0.78360(10) 0.15441(7) 0.61957(8) 0.0211(3) Uani 1 1 d D . . . .
H1A_22 H 0.76347(11) 0.16409(8) 0.66260(14) 0.025 Uiso 1 1 calc DR U . . .
H1B_22 H 0.84281(18) 0.13858(8) 0.62263(8) 0.025 Uiso 1 1 calc DR U . . .
C2_22 C 0.72769(10) 0.10146(7) 0.58396(10) 0.0257(4) Uani 1 1 d D . . . .
H2A_22 H 0.72786(10) 0.06203(12) 0.60709(12) 0.031 Uiso 1 1 calc DR U . . .
H2B_22 H 0.75085(11) 0.08905(8) 0.54224(14) 0.031 Uiso 1 1 calc DR U . . .
C3_22 C 0.63668(10) 0.12576(8) 0.57596(11) 0.0281(4) Uani 1 1 d D . . . .
H3A_22 H 0.60299(13) 0.09287(11) 0.54837(13) 0.034 Uiso 1 1 calc DR U . . .
H3B_22 H 0.61027(12) 0.13118(8) 0.61724(15) 0.034 Uiso 1 1 calc DR U . . .
C4_22 C 0.63559(10) 0.19096(8) 0.54756(9) 0.0236(4) Uani 1 1 d D . . . .
H4A_22 H 0.65368(11) 0.18402(8) 0.50375(14) 0.028 Uiso 1 1 calc DR U . . .
H4B_22 H 0.57693(18) 0.20820(9) 0.54695(9) 0.028 Uiso 1 1 calc DR U . . .
C5_22 C 0.69443(9) 0.24096(7) 0.58478(8) 0.0178(3) Uani 1 1 d D . . . .
H5A_22 H 0.69430(9) 0.28229(12) 0.56455(10) 0.021 Uiso 1 1 calc DR U . . .
H5B_22 H 0.67414(10) 0.25062(7) 0.62777(13) 0.021 Uiso 1 1 calc DR U . . .
N2_23 N 0.61640(9) 0.81651(6) 0.55686(6) 0.0173(3) Uani 1 1 d D . . . .
C1_23 C 0.63769(11) 0.80699(7) 0.49050(6) 0.0176(3) Uani 1 1 d D . . . .
H1A_23 H 0.58613(17) 0.79299(8) 0.46434(9) 0.021 Uiso 1 1 calc DR U . . .
H1B_23 H 0.68102(16) 0.77203(11) 0.48434(7) 0.021 Uiso 1 1 calc DR U . . .
C2_23 C 0.67213(11) 0.87078(7) 0.47036(8) 0.0213(3) Uani 1 1 d D . . . .
H2A_23 H 0.68532(11) 0.86440(7) 0.42528(14) 0.026 Uiso 1 1 calc DR U . . .
H2B_23 H 0.72565(17) 0.88317(8) 0.49480(10) 0.026 Uiso 1 1 calc DR U . . .
C3_23 C 0.60745(12) 0.92586(8) 0.48087(8) 0.0245(4) Uani 1 1 d D . . . .
H3A_23 H 0.63295(14) 0.96786(13) 0.47109(8) 0.029 Uiso 1 1 calc DR U . . .
H3B_23 H 0.55684(18) 0.91625(8) 0.45227(11) 0.029 Uiso 1 1 calc DR U . . .
C4_23 C 0.58044(13) 0.93248(7) 0.54860(8) 0.0240(4) Uani 1 1 d D . . . .
H4A_23 H 0.62913(18) 0.94908(8) 0.57666(10) 0.029 Uiso 1 1 calc DR U . . .
H4B_23 H 0.53367(17) 0.96479(11) 0.55352(8) 0.029 Uiso 1 1 calc DR U . . .
C5_23 C 0.55066(10) 0.86685(7) 0.56756(8) 0.0185(3) Uani 1 1 d D . . . .
H5A_23 H 0.53717(11) 0.87181(7) 0.61262(14) 0.022 Uiso 1 1 calc DR U . . .
H5B_23 H 0.49797(17) 0.85272(8) 0.54283(10) 0.022 Uiso 1 1 calc DR U . . .
N2_24 N 0.94559(10) 0.29055(7) 0.92643(6) 0.0203(3) Uani 1 1 d D . . . .
C1_24 C 0.93272(14) 0.27726(8) 0.99119(7) 0.0282(4) Uani 1 1 d D . . . .
H1A_24 H 0.98774(19) 0.26619(9) 1.01132(8) 0.034 Uiso 1 1 calc DR U . . .
H1B_24 H 0.89389(17) 0.23925(13) 0.99148(7) 0.034 Uiso 1 1 calc DR U . . .
C2_24 C 0.89511(13) 0.33698(9) 1.02788(8) 0.0327(4) Uani 1 1 d D . . . .
H2A_24 H 0.88893(13) 0.32813(9) 1.07198(14) 0.039 Uiso 1 1 calc DR U . . .
H2B_24 H 0.83798(19) 0.34581(9) 1.00982(10) 0.039 Uiso 1 1 calc DR U . . .
C3_24 C 0.95233(14) 0.39692(9) 1.02564(8) 0.0318(4) Uani 1 1 d D . . . .
H3A_24 H 0.92468(16) 0.43615(13) 1.04638(9) 0.038 Uiso 1 1 calc DR U . . .
H3B_24 H 1.00688(19) 0.39039(9) 1.04864(10) 0.038 Uiso 1 1 calc DR U . . .
C4_24 C 0.96918(15) 0.40781(8) 0.95808(8) 0.0315(4) Uani 1 1 d D . . . .
H4A_24 H 0.9157(2) 0.42069(9) 0.93687(10) 0.038 Uiso 1 1 calc DR U . . .
H4B_24 H 1.01076(18) 0.44404(12) 0.95754(8) 0.038 Uiso 1 1 calc DR U . . .
C5_24 C 1.00357(11) 0.34603(8) 0.92270(8) 0.0237(4) Uani 1 1 d D . . . .
H5A_24 H 1.01020(12) 0.35336(8) 0.87825(14) 0.028 Uiso 1 1 calc DR U . . .
H5B_24 H 1.06017(18) 0.33588(8) 0.94089(9) 0.028 Uiso 1 1 calc DR U . . .
N2_25 N 0.49384(10) 0.68705(10) 0.84772(7) 0.0316(4) Uani 1 1 d D . . . .
C1_25 C 0.45615(11) 0.66386(11) 0.78611(7) 0.0295(4) Uani 1 1 d D . . . .
H1A_25 H 0.46252(11) 0.61553(16) 0.77853(7) 0.035 Uiso 1 1 calc DR U . . .
H1B_25 H 0.48631(13) 0.68425(12) 0.75309(11) 0.035 Uiso 1 1 calc DR U . . .
C2_25 C 0.36260(11) 0.68141(14) 0.78264(10) 0.0433(6) Uani 1 1 d D . . . .
H2A_25 H 0.33696(13) 0.66325(15) 0.74148(14) 0.052 Uiso 1 1 calc DR U . . .
H2B_25 H 0.35667(11) 0.72988(19) 0.78598(10) 0.052 Uiso 1 1 calc DR U . . .
C3_25 C 0.31534(13) 0.65415(15) 0.83522(9) 0.0493(7) Uani 1 1 d D . . . .
H3A_25 H 0.2558(2) 0.67010(16) 0.83474(9) 0.059 Uiso 1 1 calc DR U . . .
H3B_25 H 0.31383(13) 0.6055(2) 0.82830(10) 0.059 Uiso 1 1 calc DR U . . .
C4_25 C 0.35878(11) 0.67551(13) 0.89860(9) 0.0388(5) Uani 1 1 d D . . . .
H4A_25 H 0.35301(11) 0.72369(17) 0.90826(9) 0.047 Uiso 1 1 calc DR U . . .
H4B_25 H 0.33077(13) 0.65374(14) 0.93175(12) 0.047 Uiso 1 1 calc DR U . . .
C5_25 C 0.45245(11) 0.65758(14) 0.89828(9) 0.0408(6) Uani 1 1 d D . . . .
H5A_25 H 0.48059(13) 0.67357(15) 0.93924(14) 0.049 Uiso 1 1 calc DR U . . .
H5B_25 H 0.45830(11) 0.60912(19) 0.89220(9) 0.049 Uiso 1 1 calc DR 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
Fe1 Fe2 2.6164(5) . ?
Fe1 N1 1.8724(17) . ?
Fe1 N5 1.9370(15) . ?
Fe1 N13 1.9551(16) . ?
Fe2 N5 1.9233(15) . ?
Fe2 N9 1.8545(16) . ?
Fe2 N13 1.9710(15) . ?
P1 N1 1.5435(18) . ?
P1 N2_1 1.6678(13) . ?
P1 N2_4 1.6814(13) . ?
P1 N2_5 1.6955(14) . ?
P3 N9 1.5267(17) . ?
P3 N2_8 1.6861(12) . ?
P3 N2_9 1.6733(13) . ?
P3 N2_10 1.6981(13) . ?
P4 N13 1.5534(16) . ?
P4 N2_2 1.6720(13) . ?
P4 N2_3 1.6604(13) . ?
P4 N2_22 1.6738(13) . ?
N5 P2 1.5820(14) . ?
Fe3 Fe4 2.6064(5) . ?
Fe3 N17 1.8554(18) . ?
Fe3 N21 1.9570(17) . ?
Fe3 N29 1.9706(17) . ?
Fe4 N21 1.9533(17) . ?
Fe4 N25 1.8581(19) . ?
Fe4 N29 1.9596(16) . ?
P5 N17 1.5268(18) . ?
P5 N2_11 1.6858(14) . ?
P5 N2_12 1.6867(13) . ?
P5 N2_14 1.6957(13) . ?
P7 N25 1.539(2) . ?
P7 N2_16 1.647(2) . ?
P7 N2_17 1.716(2) . ?
P7 N2_18 1.6867(13) . ?
P7 N2_19 1.6634(13) . ?
N21 P6 1.5517(17) . ?
N29 P8 1.5465(16) . ?
P2 N2_6 1.6547(13) . ?
P2 N2_7 1.6665(13) . ?
P2 N2_24 1.6571(13) . ?
P6 N2_15 1.6641(13) . ?
P6 N2_20 1.6617(13) . ?
P6 N2_25 1.6527(15) . ?
P8 N2_13 1.6703(12) . ?
P8 N2_21 1.6789(13) . ?
P8 N2_23 1.6827(13) . ?
N2_1 C1_1 1.4643(13) . ?
N2_1 C5_1 1.4655(13) . ?
C1_1 H1A_1 0.990(2) . ?
C1_1 H1B_1 0.990(2) . ?
C1_1 C2_1 1.5196(14) . ?
C2_1 H2A_1 0.990(2) . ?
C2_1 H2B_1 0.990(2) . ?
C2_1 C3_1 1.5260(14) . ?
C3_1 H3A_1 0.990(2) . ?
C3_1 H3B_1 0.990(2) . ?
C3_1 C4_1 1.5232(14) . ?
C4_1 H4A_1 0.990(2) . ?
C4_1 H4B_1 0.990(2) . ?
C4_1 C5_1 1.5205(14) . ?
C5_1 H5A_1 0.990(2) . ?
C5_1 H5B_1 0.990(2) . ?
N2_2 C1_2 1.4681(13) . ?
N2_2 C5_2 1.4689(13) . ?
C1_2 H1A_2 0.990(2) . ?
C1_2 H1B_2 0.990(2) . ?
C1_2 C2_2 1.5206(14) . ?
C2_2 H2A_2 0.990(2) . ?
C2_2 H2B_2 0.990(2) . ?
C2_2 C3_2 1.5262(14) . ?
C3_2 H3A_2 0.990(2) . ?
C3_2 H3B_2 0.990(2) . ?
C3_2 C4_2 1.5230(14) . ?
C4_2 H4A_2 0.990(2) . ?
C4_2 H4B_2 0.990(2) . ?
C4_2 C5_2 1.5196(14) . ?
C5_2 H5A_2 0.990(2) . ?
C5_2 H5B_2 0.990(2) . ?
N2_3 C1_3 1.4627(13) . ?
N2_3 C5_3 1.4665(13) . ?
C1_3 H1A_3 0.990(2) . ?
C1_3 H1B_3 0.990(2) . ?
C1_3 C2_3 1.5198(14) . ?
C2_3 H2A_3 0.990(2) . ?
C2_3 H2B_3 0.990(2) . ?
C2_3 C3_3 1.5262(14) . ?
C3_3 H3A_3 0.990(2) . ?
C3_3 H3B_3 0.990(2) . ?
C3_3 C4_3 1.5229(14) . ?
C4_3 H4A_3 0.990(2) . ?
C4_3 H4B_3 0.990(2) . ?
C4_3 C5_3 1.5231(14) . ?
C5_3 H5A_3 0.990(2) . ?
C5_3 H5B_3 0.990(2) . ?
N2_4 C1_4 1.4677(13) . ?
N2_4 C5_4 1.4701(13) . ?
C1_4 H1A_4 0.990(2) . ?
C1_4 H1B_4 0.990(2) . ?
C1_4 C2_4 1.5192(14) . ?
C2_4 H2A_4 0.990(2) . ?
C2_4 H2B_4 0.990(2) . ?
C2_4 C3_4 1.5262(14) . ?
C3_4 H3A_4 0.990(2) . ?
C3_4 H3B_4 0.990(2) . ?
C3_4 C4_4 1.5238(14) . ?
C4_4 H4A_4 0.990(2) . ?
C4_4 H4B_4 0.990(2) . ?
C4_4 C5_4 1.5219(14) . ?
C5_4 H5A_4 0.990(2) . ?
C5_4 H5B_4 0.990(2) . ?
N2_5 C1_5 1.4705(13) . ?
N2_5 C5_5 1.4716(13) . ?
C1_5 H1A_5 0.990(2) . ?
C1_5 H1B_5 0.990(2) . ?
C1_5 C2_5 1.5204(14) . ?
C2_5 H2A_5 0.990(2) . ?
C2_5 H2B_5 0.990(2) . ?
C2_5 C3_5 1.5272(15) . ?
C3_5 H3A_5 0.990(2) . ?
C3_5 H3B_5 0.990(2) . ?
C3_5 C4_5 1.5237(14) . ?
C4_5 H4A_5 0.990(2) . ?
C4_5 H4B_5 0.990(2) . ?
C4_5 C5_5 1.5217(14) . ?
C5_5 H5A_5 0.990(2) . ?
C5_5 H5B_5 0.990(2) . ?
N2_6 C1_6 1.4650(13) . ?
N2_6 C5_6 1.4640(13) . ?
C1_6 H1A_6 0.990(2) . ?
C1_6 H1B_6 0.990(2) . ?
C1_6 C2_6 1.5208(14) . ?
C2_6 H2A_6 0.990(2) . ?
C2_6 H2B_6 0.990(2) . ?
C2_6 C3_6 1.5266(14) . ?
C3_6 H3A_6 0.990(2) . ?
C3_6 H3B_6 0.990(2) . ?
C3_6 C4_6 1.5224(14) . ?
C4_6 H4A_6 0.990(2) . ?
C4_6 H4B_6 0.990(2) . ?
C4_6 C5_6 1.5208(14) . ?
C5_6 H5A_6 0.990(2) . ?
C5_6 H5B_6 0.990(2) . ?
N2_7 C1_7 1.4711(13) . ?
N2_7 C5_7 1.4697(13) . ?
C1_7 H1A_7 0.990(2) . ?
C1_7 H1B_7 0.990(2) . ?
C1_7 C2_7 1.5220(14) . ?
C2_7 H2A_7 0.990(2) . ?
C2_7 H2B_7 0.990(2) . ?
C2_7 C3_7 1.5271(14) . ?
C3_7 H3A_7 0.990(2) . ?
C3_7 H3B_7 0.990(2) . ?
C3_7 C4_7 1.5220(14) . ?
C4_7 H4A_7 0.990(2) . ?
C4_7 H4B_7 0.990(2) . ?
C4_7 C5_7 1.5222(14) . ?
C5_7 H5A_7 0.990(2) . ?
C5_7 H5B_7 0.990(2) . ?
N2_8 C1_8 1.4707(13) . ?
N2_8 C5_8 1.4719(13) . ?
C1_8 H1A_8 0.990(2) . ?
C1_8 H1B_8 0.990(2) . ?
C1_8 C2_8 1.5225(14) . ?
C2_8 H2A_8 0.990(2) . ?
C2_8 H2B_8 0.990(2) . ?
C2_8 C3_8 1.5271(14) . ?
C3_8 H3A_8 0.990(2) . ?
C3_8 H3B_8 0.990(2) . ?
C3_8 C4_8 1.5222(14) . ?
C4_8 H4A_8 0.990(2) . ?
C4_8 H4B_8 0.990(2) . ?
C4_8 C5_8 1.5210(14) . ?
C5_8 H5A_8 0.990(2) . ?
C5_8 H5B_8 0.990(2) . ?
N2_9 C1_9 1.4642(13) . ?
N2_9 C5_9 1.4652(13) . ?
C1_9 H1A_9 0.990(2) . ?
C1_9 H1B_9 0.990(2) . ?
C1_9 C2_9 1.5210(14) . ?
C2_9 H2A_9 0.990(2) . ?
C2_9 H2B_9 0.990(2) . ?
C2_9 C3_9 1.5269(14) . ?
C3_9 H3A_9 0.990(2) . ?
C3_9 H3B_9 0.990(2) . ?
C3_9 C4_9 1.5240(14) . ?
C4_9 H4A_9 0.990(2) . ?
C4_9 H4B_9 0.990(2) . ?
C4_9 C5_9 1.5214(14) . ?
C5_9 H5A_9 0.990(2) . ?
C5_9 H5B_9 0.990(2) . ?
N2_10 C1_10 1.4694(13) . ?
N2_10 C5_10 1.4712(13) . ?
C1_10 H1A_10 0.990(2) . ?
C1_10 H1B_10 0.990(2) . ?
C1_10 C2_10 1.5180(14) . ?
C2_10 H2A_10 0.990(2) . ?
C2_10 H2B_10 0.990(2) . ?
C2_10 C3_10 1.5269(14) . ?
C3_10 H3A_10 0.990(2) . ?
C3_10 H3B_10 0.990(2) . ?
C3_10 C4_10 1.5248(14) . ?
C4_10 H4A_10 0.990(2) . ?
C4_10 H4B_10 0.990(2) . ?
C4_10 C5_10 1.5216(14) . ?
C5_10 H5A_10 0.990(2) . ?
C5_10 H5B_10 0.990(2) . ?
N2_11 C1_11 1.4700(13) . ?
N2_11 C5_11 1.4716(13) . ?
C1_11 H1A_11 0.993(2) . ?
C1_11 H1B_11 0.993(2) . ?
C1_11 C2_11 1.5195(14) . ?
C2_11 H2A_11 0.994(2) . ?
C2_11 H2B_11 0.994(3) . ?
C2_11 C3_11 1.5253(14) . ?
C3_11 H3A_11 0.993(2) . ?
C3_11 H3B_11 0.993(2) . ?
C3_11 C4_11 1.5239(15) . ?
C4_11 H4A_11 0.994(3) . ?
C4_11 H4B_11 0.994(2) . ?
C4_11 C5_11 1.5231(14) . ?
C5_11 H5A_11 0.994(2) . ?
C5_11 H5B_11 0.994(2) . ?
N2_12 C1_12 1.4676(13) . ?
N2_12 C5_12 1.4664(14) . ?
C1_12 H1A_12 0.994(2) . ?
C1_12 H1B_12 0.994(2) . ?
C1_12 C2_12 1.5172(14) . ?
C2_12 H2A_12 0.994(2) . ?
C2_12 H2B_12 0.994(2) . ?
C2_12 C3_12 1.5284(15) . ?
C3_12 H3A_12 0.994(2) . ?
C3_12 H3B_12 0.994(2) . ?
C3_12 C4_12 1.5212(15) . ?
C4_12 H4A_12 0.994(2) . ?
C4_12 H4B_12 0.994(3) . ?
C4_12 C5_12 1.5166(14) . ?
C5_12 H5A_12 0.994(2) . ?
C5_12 H5B_12 0.994(2) . ?
N2_13 C1_13 1.4729(13) . ?
N2_13 C5_13 1.4724(13) . ?
C1_13 H1A_13 0.993(2) . ?
C1_13 H1B_13 0.993(2) . ?
C1_13 C2_13 1.5210(13) . ?
C2_13 H2A_13 0.993(3) . ?
C2_13 H2B_13 0.994(2) . ?
C2_13 C3_13 1.5265(14) . ?
C3_13 H3A_13 0.993(2) . ?
C3_13 H3B_13 0.993(2) . ?
C3_13 C4_13 1.5239(14) . ?
C4_13 H4A_13 0.993(2) . ?
C4_13 H4B_13 0.993(2) . ?
C4_13 C5_13 1.5230(14) . ?
C5_13 H5A_13 0.993(2) . ?
C5_13 H5B_13 0.993(2) . ?
N2_14 C1_14 1.4697(13) . ?
N2_14 C5_14 1.4692(13) . ?
C1_14 H1A_14 0.994(2) . ?
C1_14 H1B_14 0.994(2) . ?
C1_14 C2_14 1.5211(14) . ?
C2_14 H2A_14 0.994(3) . ?
C2_14 H2B_14 0.994(2) . ?
C2_14 C3_14 1.5287(14) . ?
C3_14 H3A_14 0.993(2) . ?
C3_14 H3B_14 0.993(2) . ?
C3_14 C4_14 1.5234(14) . ?
C4_14 H4A_14 0.994(2) . ?
C4_14 H4B_14 0.994(2) . ?
C4_14 C5_14 1.5189(14) . ?
C5_14 H5A_14 0.994(3) . ?
C5_14 H5B_14 0.994(2) . ?
N2_15 C1_15 1.4701(13) . ?
N2_15 C5_15 1.4715(13) . ?
C1_15 H1A_15 0.994(2) . ?
C1_15 H1B_15 0.994(2) . ?
C1_15 C2_15 1.5204(14) . ?
C2_15 H2A_15 0.993(2) . ?
C2_15 H2B_15 0.993(2) . ?
C2_15 C3_15 1.5252(14) . ?
C3_15 H3A_15 0.994(2) . ?
C3_15 H3B_15 0.994(2) . ?
C3_15 C4_15 1.5241(14) . ?
C4_15 H4A_15 0.993(2) . ?
C4_15 H4B_15 0.993(3) . ?
C4_15 C5_15 1.5224(14) . ?
C5_15 H5A_15 0.993(2) . ?
C5_15 H5B_15 0.993(2) . ?
N2_16 C1_16 1.4744(15) . ?
N2_16 C5_16 1.4759(15) . ?
C1_16 H1A_16 0.993(2) . ?
C1_16 H1B_16 0.993(2) . ?
C1_16 C2_16 1.5232(15) . ?
C2_16 H2A_16 0.994(2) . ?
C2_16 H2B_16 0.994(2) . ?
C2_16 C3_16 1.5271(15) . ?
C3_16 H3A_16 0.994(3) . ?
C3_16 H3B_16 0.994(2) . ?
C3_16 C4_16 1.5231(16) . ?
C4_16 H4A_16 0.994(2) . ?
C4_16 H4B_16 0.994(2) . ?
C4_16 C5_16 1.5239(15) . ?
C5_16 H5A_16 0.994(2) . ?
C5_16 H5B_16 0.994(2) . ?
N2_17 C1_17 1.4762(15) . ?
N2_17 C5_17 1.4764(15) . ?
C1_17 H1A_17 0.993(2) . ?
C1_17 H1B_17 0.993(2) . ?
C1_17 C2_17 1.5203(15) . ?
C2_17 H2A_17 0.994(3) . ?
C2_17 H2B_17 0.994(2) . ?
C2_17 C3_17 1.5280(15) . ?
C3_17 H3A_17 0.993(3) . ?
C3_17 H3B_17 0.993(2) . ?
C3_17 C4_17 1.5242(15) . ?
C4_17 H4A_17 0.993(2) . ?
C4_17 H4B_17 0.993(2) . ?
C4_17 C5_17 1.5218(15) . ?
C5_17 H5A_17 0.994(2) . ?
C5_17 H5B_17 0.994(2) . ?
N2_18 C1_18 1.4693(13) . ?
N2_18 C5_18 1.4702(13) . ?
C1_18 H1A_18 0.994(2) . ?
C1_18 H1B_18 0.994(3) . ?
C1_18 C2_18 1.5212(14) . ?
C2_18 H2A_18 0.993(2) . ?
C2_18 H2B_18 0.993(3) . ?
C2_18 C3_18 1.5273(14) . ?
C3_18 H3A_18 0.994(2) . ?
C3_18 H3B_18 0.994(2) . ?
C3_18 C4_18 1.5233(14) . ?
C4_18 H4A_18 0.993(3) . ?
C4_18 H4B_18 0.993(3) . ?
C4_18 C5_18 1.5203(14) . ?
C5_18 H5A_18 0.994(2) . ?
C5_18 H5B_18 0.994(2) . ?
N2_19 C1_19 1.4628(13) . ?
N2_19 C5_19 1.4651(13) . ?
C1_19 H1A_19 0.994(3) . ?
C1_19 H1B_19 0.994(2) . ?
C1_19 C2_19 1.5183(14) . ?
C2_19 H2A_19 0.993(2) . ?
C2_19 H2B_19 0.993(2) . ?
C2_19 C3_19 1.5270(14) . ?
C3_19 H3A_19 0.994(2) . ?
C3_19 H3B_19 0.994(2) . ?
C3_19 C4_19 1.5244(15) . ?
C4_19 H4A_19 0.993(2) . ?
C4_19 H4B_19 0.993(2) . ?
C4_19 C5_19 1.5209(14) . ?
C5_19 H5A_19 0.994(2) . ?
C5_19 H5B_19 0.994(2) . ?
N2_20 C1_20 1.4667(13) . ?
N2_20 C5_20 1.4656(13) . ?
C1_20 H1A_20 0.994(3) . ?
C1_20 H1B_20 0.994(2) . ?
C1_20 C2_20 1.5200(14) . ?
C2_20 H2A_20 0.994(2) . ?
C2_20 H2B_20 0.994(3) . ?
C2_20 C3_20 1.5255(14) . ?
C3_20 H3A_20 0.993(3) . ?
C3_20 H3B_20 0.993(3) . ?
C3_20 C4_20 1.5238(15) . ?
C4_20 H4A_20 0.994(3) . ?
C4_20 H4B_20 0.994(2) . ?
C4_20 C5_20 1.5220(15) . ?
C5_20 H5A_20 0.994(2) . ?
C5_20 H5B_20 0.994(3) . ?
N2_21 C1_21 1.4689(13) . ?
N2_21 C5_21 1.4694(13) . ?
C1_21 H1A_21 0.994(2) . ?
C1_21 H1B_21 0.994(2) . ?
C1_21 C2_21 1.5199(14) . ?
C2_21 H2A_21 0.994(2) . ?
C2_21 H2B_21 0.994(2) . ?
C2_21 C3_21 1.5269(14) . ?
C3_21 H3A_21 0.994(2) . ?
C3_21 H3B_21 0.994(2) . ?
C3_21 C4_21 1.5241(14) . ?
C4_21 H4A_21 0.993(2) . ?
C4_21 H4B_21 0.993(2) . ?
C4_21 C5_21 1.5231(14) . ?
C5_21 H5A_21 0.994(2) . ?
C5_21 H5B_21 0.994(2) . ?
N2_22 C1_22 1.4717(13) . ?
N2_22 C5_22 1.4725(13) . ?
C1_22 H1A_22 0.990(2) . ?
C1_22 H1B_22 0.990(2) . ?
C1_22 C2_22 1.5206(14) . ?
C2_22 H2A_22 0.990(2) . ?
C2_22 H2B_22 0.990(2) . ?
C2_22 C3_22 1.5272(14) . ?
C3_22 H3A_22 0.990(2) . ?
C3_22 H3B_22 0.990(2) . ?
C3_22 C4_22 1.5231(14) . ?
C4_22 H4A_22 0.990(2) . ?
C4_22 H4B_22 0.990(2) . ?
C4_22 C5_22 1.5226(13) . ?
C5_22 H5A_22 0.990(2) . ?
C5_22 H5B_22 0.990(2) . ?
N2_23 C1_23 1.4701(13) . ?
N2_23 C5_23 1.4715(13) . ?
C1_23 H1A_23 0.993(2) . ?
C1_23 H1B_23 0.993(2) . ?
C1_23 C2_23 1.5223(13) . ?
C2_23 H2A_23 0.993(2) . ?
C2_23 H2B_23 0.993(3) . ?
C2_23 C3_23 1.5282(14) . ?
C3_23 H3A_23 0.993(2) . ?
C3_23 H3B_23 0.993(2) . ?
C3_23 C4_23 1.5238(14) . ?
C4_23 H4A_23 0.993(3) . ?
C4_23 H4B_23 0.993(2) . ?
C4_23 C5_23 1.5217(14) . ?
C5_23 H5A_23 0.993(2) . ?
C5_23 H5B_23 0.993(2) . ?
N2_24 C1_24 1.4643(13) . ?
N2_24 C5_24 1.4666(13) . ?
C1_24 H1A_24 0.990(2) . ?
C1_24 H1B_24 0.990(2) . ?
C1_24 C2_24 1.5220(14) . ?
C2_24 H2A_24 0.990(2) . ?
C2_24 H2B_24 0.990(2) . ?
C2_24 C3_24 1.5273(14) . ?
C3_24 H3A_24 0.990(2) . ?
C3_24 H3B_24 0.990(2) . ?
C3_24 C4_24 1.5223(14) . ?
C4_24 H4A_24 0.990(2) . ?
C4_24 H4B_24 0.990(2) . ?
C4_24 C5_24 1.5220(14) . ?
C5_24 H5A_24 0.990(2) . ?
C5_24 H5B_24 0.990(2) . ?
N2_25 C1_25 1.4617(13) . ?
N2_25 C5_25 1.4669(13) . ?
C1_25 H1A_25 0.994(2) . ?
C1_25 H1B_25 0.994(2) . ?
C1_25 C2_25 1.5179(14) . ?
C2_25 H2A_25 0.994(2) . ?
C2_25 H2B_25 0.994(2) . ?
C2_25 C3_25 1.5262(15) . ?
C3_25 H3A_25 0.994(2) . ?
C3_25 H3B_25 0.994(2) . ?
C3_25 C4_25 1.5216(15) . ?
C4_25 H4A_25 0.993(2) . ?
C4_25 H4B_25 0.993(2) . ?
C4_25 C5_25 1.5210(15) . ?
C5_25 H5A_25 0.993(2) . ?
C5_25 H5B_25 0.993(2) . ?

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 Fe1 Fe2 169.60(6) . . ?
N1 Fe1 N5 133.57(7) . . ?
N1 Fe1 N13 131.47(7) . . ?
N5 Fe1 Fe2 47.11(5) . . ?
N5 Fe1 N13 94.78(6) . . ?
N13 Fe1 Fe2 48.47(4) . . ?
N5 Fe2 Fe1 47.55(4) . . ?
N5 Fe2 N13 94.71(7) . . ?
N9 Fe2 Fe1 169.10(6) . . ?
N9 Fe2 N5 135.02(7) . . ?
N9 Fe2 N13 130.07(7) . . ?
N13 Fe2 Fe1 47.95(5) . . ?
N1 P1 N2_1 112.15(8) . . ?
N1 P1 N2_4 112.03(8) . . ?
N1 P1 N2_5 121.98(9) . . ?
N2_1 P1 N2_4 108.22(9) . . ?
N2_1 P1 N2_5 101.05(8) . . ?
N2_4 P1 N2_5 99.95(7) . . ?
N9 P3 N2_8 117.83(9) . . ?
N9 P3 N2_9 114.09(8) . . ?
N9 P3 N2_10 113.99(8) . . ?
N2_8 P3 N2_10 99.90(7) . . ?
N2_9 P3 N2_8 101.71(7) . . ?
N2_9 P3 N2_10 107.65(8) . . ?
N13 P4 N2_2 113.28(8) . . ?
N13 P4 N2_3 110.03(8) . . ?
N13 P4 N2_22 117.83(8) . . ?
N2_2 P4 N2_22 100.63(7) . . ?
N2_3 P4 N2_2 109.78(8) . . ?
N2_3 P4 N2_22 104.57(7) . . ?
P1 N1 Fe1 126.45(11) . . ?
Fe2 N5 Fe1 85.34(6) . . ?
P2 N5 Fe1 135.33(10) . . ?
P2 N5 Fe2 133.92(10) . . ?
P3 N9 Fe2 151.87(12) . . ?
Fe1 N13 Fe2 83.58(6) . . ?
P4 N13 Fe1 137.95(10) . . ?
P4 N13 Fe2 128.44(10) . . ?
N17 Fe3 Fe4 161.95(6) . . ?
N17 Fe3 N21 132.99(7) . . ?
N17 Fe3 N29 132.08(7) . . ?
N21 Fe3 Fe4 48.14(5) . . ?
N21 Fe3 N29 94.26(7) . . ?
N29 Fe3 Fe4 48.28(5) . . ?
N21 Fe4 Fe3 48.26(5) . . ?
N21 Fe4 N29 94.73(7) . . ?
N25 Fe4 Fe3 166.27(8) . . ?
N25 Fe4 N21 132.22(8) . . ?
N25 Fe4 N29 132.99(8) . . ?
N29 Fe4 Fe3 48.64(5) . . ?
N17 P5 N2_11 117.76(10) . . ?
N17 P5 N2_12 113.98(9) . . ?
N17 P5 N2_14 113.96(9) . . ?
N2_11 P5 N2_12 101.10(8) . . ?
N2_11 P5 N2_14 99.94(7) . . ?
N2_12 P5 N2_14 108.46(9) . . ?
N25 P7 N2_16 120.92(17) . . ?
N25 P7 N2_17 123.74(17) . . ?
N25 P7 N2_18 111.79(10) . . ?
N25 P7 N2_19 111.04(9) . . ?
N2_16 P7 N2_18 101.18(12) . . ?
N2_16 P7 N2_19 102.33(13) . . ?
N2_18 P7 N2_17 99.57(12) . . ?
N2_19 P7 N2_17 100.77(13) . . ?
N2_19 P7 N2_18 108.49(9) . . ?
P5 N17 Fe3 151.84(13) . . ?
Fe4 N21 Fe3 83.60(6) . . ?
P6 N21 Fe3 131.66(10) . . ?
P6 N21 Fe4 136.11(11) . . ?
P7 N25 Fe4 131.41(15) . . ?
Fe4 N29 Fe3 83.09(6) . . ?
P8 N29 Fe3 130.37(10) . . ?
P8 N29 Fe4 145.73(11) . . ?
N5 P2 N2_6 111.65(8) . . ?
N5 P2 N2_7 117.23(8) . . ?
N5 P2 N2_24 112.46(9) . . ?
N2_6 P2 N2_7 105.60(8) . . ?
N2_6 P2 N2_24 108.42(8) . . ?
N2_24 P2 N2_7 100.60(7) . . ?
N21 P6 N2_15 117.01(9) . . ?
N21 P6 N2_20 112.53(9) . . ?
N21 P6 N2_25 112.38(9) . . ?
N2_20 P6 N2_15 100.73(8) . . ?
N2_25 P6 N2_15 104.72(9) . . ?
N2_25 P6 N2_20 108.49(9) . . ?
N29 P8 N2_13 118.34(8) . . ?
N29 P8 N2_21 112.19(8) . . ?
N29 P8 N2_23 110.69(8) . . ?
N2_13 P8 N2_21 100.87(7) . . ?
N2_13 P8 N2_23 102.62(7) . . ?
N2_21 P8 N2_23 111.45(8) . . ?
C1_1 N2_1 P1 121.60(11) . . ?
C1_1 N2_1 C5_1 112.84(12) . . ?
C5_1 N2_1 P1 125.15(11) . . ?
N2_1 C1_1 H1A_1 109.5 . . ?
N2_1 C1_1 H1B_1 109.5 . . ?
N2_1 C1_1 C2_1 110.68(13) . . ?
H1A_1 C1_1 H1B_1 108.1 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
C1_1 C2_1 H2A_1 109.4 . . ?
C1_1 C2_1 H2B_1 109.4 . . ?
C1_1 C2_1 C3_1 111.03(13) . . ?
H2A_1 C2_1 H2B_1 108.0 . . ?
C3_1 C2_1 H2A_1 109.4 . . ?
C3_1 C2_1 H2B_1 109.4 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 108.1 . . ?
C4_1 C3_1 C2_1 110.57(13) . . ?
C4_1 C3_1 H3A_1 109.5 . . ?
C4_1 C3_1 H3B_1 109.5 . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 108.0 . . ?
C5_1 C4_1 C3_1 110.91(13) . . ?
C5_1 C4_1 H4A_1 109.5 . . ?
C5_1 C4_1 H4B_1 109.5 . . ?
N2_1 C5_1 C4_1 110.78(13) . . ?
N2_1 C5_1 H5A_1 109.5 . . ?
N2_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 108.1 . . ?
C1_2 N2_2 P4 124.97(10) . . ?
C1_2 N2_2 C5_2 111.28(12) . . ?
C5_2 N2_2 P4 117.40(10) . . ?
N2_2 C1_2 H1A_2 109.6 . . ?
N2_2 C1_2 H1B_2 109.6 . . ?
N2_2 C1_2 C2_2 110.26(13) . . ?
H1A_2 C1_2 H1B_2 108.1 . . ?
C2_2 C1_2 H1A_2 109.6 . . ?
C2_2 C1_2 H1B_2 109.6 . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 C3_2 110.81(13) . . ?
H2A_2 C2_2 H2B_2 108.1 . . ?
C3_2 C2_2 H2A_2 109.5 . . ?
C3_2 C2_2 H2B_2 109.5 . . ?
C2_2 C3_2 H3A_2 109.6 . . ?
C2_2 C3_2 H3B_2 109.6 . . ?
H3A_2 C3_2 H3B_2 108.1 . . ?
C4_2 C3_2 C2_2 110.37(13) . . ?
C4_2 C3_2 H3A_2 109.6 . . ?
C4_2 C3_2 H3B_2 109.6 . . ?
C3_2 C4_2 H4A_2 109.3 . . ?
C3_2 C4_2 H4B_2 109.3 . . ?
H4A_2 C4_2 H4B_2 108.0 . . ?
C5_2 C4_2 C3_2 111.50(13) . . ?
C5_2 C4_2 H4A_2 109.3 . . ?
C5_2 C4_2 H4B_2 109.3 . . ?
N2_2 C5_2 C4_2 110.35(13) . . ?
N2_2 C5_2 H5A_2 109.6 . . ?
N2_2 C5_2 H5B_2 109.6 . . ?
C4_2 C5_2 H5A_2 109.6 . . ?
C4_2 C5_2 H5B_2 109.6 . . ?
H5A_2 C5_2 H5B_2 108.1 . . ?
C1_3 N2_3 P4 123.13(11) . . ?
C1_3 N2_3 C5_3 112.77(12) . . ?
C5_3 N2_3 P4 124.08(10) . . ?
N2_3 C1_3 H1A_3 109.4 . . ?
N2_3 C1_3 H1B_3 109.4 . . ?
N2_3 C1_3 C2_3 111.10(12) . . ?
H1A_3 C1_3 H1B_3 108.0 . . ?
C2_3 C1_3 H1A_3 109.4 . . ?
C2_3 C1_3 H1B_3 109.4 . . ?
C1_3 C2_3 H2A_3 109.3 . . ?
C1_3 C2_3 H2B_3 109.3 . . ?
C1_3 C2_3 C3_3 111.42(13) . . ?
H2A_3 C2_3 H2B_3 108.0 . . ?
C3_3 C2_3 H2A_3 109.3 . . ?
C3_3 C2_3 H2B_3 109.3 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 108.1 . . ?
C4_3 C3_3 C2_3 110.60(12) . . ?
C4_3 C3_3 H3A_3 109.5 . . ?
C4_3 C3_3 H3B_3 109.5 . . ?
C3_3 C4_3 H4A_3 109.6 . . ?
C3_3 C4_3 H4B_3 109.6 . . ?
C3_3 C4_3 C5_3 110.23(12) . . ?
H4A_3 C4_3 H4B_3 108.1 . . ?
C5_3 C4_3 H4A_3 109.6 . . ?
C5_3 C4_3 H4B_3 109.6 . . ?
N2_3 C5_3 C4_3 110.21(12) . . ?
N2_3 C5_3 H5A_3 109.6 . . ?
N2_3 C5_3 H5B_3 109.6 . . ?
C4_3 C5_3 H5A_3 109.6 . . ?
C4_3 C5_3 H5B_3 109.6 . . ?
H5A_3 C5_3 H5B_3 108.1 . . ?
C1_4 N2_4 P1 114.22(10) . . ?
C1_4 N2_4 C5_4 111.80(12) . . ?
C5_4 N2_4 P1 121.57(10) . . ?
N2_4 C1_4 H1A_4 109.5 . . ?
N2_4 C1_4 H1B_4 109.5 . . ?
N2_4 C1_4 C2_4 110.62(12) . . ?
H1A_4 C1_4 H1B_4 108.1 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
C1_4 C2_4 H2A_4 109.4 . . ?
C1_4 C2_4 H2B_4 109.4 . . ?
C1_4 C2_4 C3_4 110.96(13) . . ?
H2A_4 C2_4 H2B_4 108.0 . . ?
C3_4 C2_4 H2A_4 109.4 . . ?
C3_4 C2_4 H2B_4 109.4 . . ?
C2_4 C3_4 H3A_4 109.6 . . ?
C2_4 C3_4 H3B_4 109.6 . . ?
H3A_4 C3_4 H3B_4 108.1 . . ?
C4_4 C3_4 C2_4 110.25(13) . . ?
C4_4 C3_4 H3A_4 109.6 . . ?
C4_4 C3_4 H3B_4 109.6 . . ?
C3_4 C4_4 H4A_4 109.6 . . ?
C3_4 C4_4 H4B_4 109.6 . . ?
H4A_4 C4_4 H4B_4 108.1 . . ?
C5_4 C4_4 C3_4 110.13(13) . . ?
C5_4 C4_4 H4A_4 109.6 . . ?
C5_4 C4_4 H4B_4 109.6 . . ?
N2_4 C5_4 C4_4 110.11(12) . . ?
N2_4 C5_4 H5A_4 109.6 . . ?
N2_4 C5_4 H5B_4 109.6 . . ?
C4_4 C5_4 H5A_4 109.6 . . ?
C4_4 C5_4 H5B_4 109.6 . . ?
H5A_4 C5_4 H5B_4 108.2 . . ?
C1_5 N2_5 P1 112.35(10) . . ?
C1_5 N2_5 C5_5 110.24(12) . . ?
C5_5 N2_5 P1 115.35(10) . . ?
N2_5 C1_5 H1A_5 109.5 . . ?
N2_5 C1_5 H1B_5 109.5 . . ?
N2_5 C1_5 C2_5 110.83(12) . . ?
H1A_5 C1_5 H1B_5 108.1 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
C1_5 C2_5 H2A_5 109.4 . . ?
C1_5 C2_5 H2B_5 109.4 . . ?
C1_5 C2_5 C3_5 111.00(13) . . ?
H2A_5 C2_5 H2B_5 108.0 . . ?
C3_5 C2_5 H2A_5 109.4 . . ?
C3_5 C2_5 H2B_5 109.4 . . ?
C2_5 C3_5 H3A_5 109.8 . . ?
C2_5 C3_5 H3B_5 109.8 . . ?
H3A_5 C3_5 H3B_5 108.2 . . ?
C4_5 C3_5 C2_5 109.54(13) . . ?
C4_5 C3_5 H3A_5 109.8 . . ?
C4_5 C3_5 H3B_5 109.8 . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 108.1 . . ?
C5_5 C4_5 C3_5 110.76(13) . . ?
C5_5 C4_5 H4A_5 109.5 . . ?
C5_5 C4_5 H4B_5 109.5 . . ?
N2_5 C5_5 C4_5 110.69(12) . . ?
N2_5 C5_5 H5A_5 109.5 . . ?
N2_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 108.1 . . ?
C1_6 N2_6 P2 122.15(11) . . ?
C5_6 N2_6 P2 125.82(11) . . ?
C5_6 N2_6 C1_6 111.98(12) . . ?
N2_6 C1_6 H1A_6 109.7 . . ?
N2_6 C1_6 H1B_6 109.7 . . ?
N2_6 C1_6 C2_6 109.84(13) . . ?
H1A_6 C1_6 H1B_6 108.2 . . ?
C2_6 C1_6 H1A_6 109.7 . . ?
C2_6 C1_6 H1B_6 109.7 . . ?
C1_6 C2_6 H2A_6 109.6 . . ?
C1_6 C2_6 H2B_6 109.6 . . ?
C1_6 C2_6 C3_6 110.25(14) . . ?
H2A_6 C2_6 H2B_6 108.1 . . ?
C3_6 C2_6 H2A_6 109.6 . . ?
C3_6 C2_6 H2B_6 109.6 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 108.1 . . ?
C4_6 C3_6 C2_6 110.55(14) . . ?
C4_6 C3_6 H3A_6 109.5 . . ?
C4_6 C3_6 H3B_6 109.5 . . ?
C3_6 C4_6 H4A_6 109.5 . . ?
C3_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 108.1 . . ?
C5_6 C4_6 C3_6 110.78(14) . . ?
C5_6 C4_6 H4A_6 109.5 . . ?
C5_6 C4_6 H4B_6 109.5 . . ?
N2_6 C5_6 C4_6 110.47(13) . . ?
N2_6 C5_6 H5A_6 109.6 . . ?
N2_6 C5_6 H5B_6 109.6 . . ?
C4_6 C5_6 H5A_6 109.6 . . ?
C4_6 C5_6 H5B_6 109.6 . . ?
H5A_6 C5_6 H5B_6 108.1 . . ?
C1_7 N2_7 P2 117.15(10) . . ?
C5_7 N2_7 P2 120.73(10) . . ?
C5_7 N2_7 C1_7 111.43(12) . . ?
N2_7 C1_7 H1A_7 109.7 . . ?
N2_7 C1_7 H1B_7 109.7 . . ?
N2_7 C1_7 C2_7 109.86(12) . . ?
H1A_7 C1_7 H1B_7 108.2 . . ?
C2_7 C1_7 H1A_7 109.7 . . ?
C2_7 C1_7 H1B_7 109.7 . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 C3_7 110.57(13) . . ?
H2A_7 C2_7 H2B_7 108.1 . . ?
C3_7 C2_7 H2A_7 109.5 . . ?
C3_7 C2_7 H2B_7 109.5 . . ?
C2_7 C3_7 H3A_7 109.4 . . ?
C2_7 C3_7 H3B_7 109.4 . . ?
H3A_7 C3_7 H3B_7 108.0 . . ?
C4_7 C3_7 C2_7 111.12(13) . . ?
C4_7 C3_7 H3A_7 109.4 . . ?
C4_7 C3_7 H3B_7 109.4 . . ?
C3_7 C4_7 H4A_7 109.4 . . ?
C3_7 C4_7 H4B_7 109.4 . . ?
C3_7 C4_7 C5_7 111.32(13) . . ?
H4A_7 C4_7 H4B_7 108.0 . . ?
C5_7 C4_7 H4A_7 109.4 . . ?
C5_7 C4_7 H4B_7 109.4 . . ?
N2_7 C5_7 C4_7 109.69(12) . . ?
N2_7 C5_7 H5A_7 109.7 . . ?
N2_7 C5_7 H5B_7 109.7 . . ?
C4_7 C5_7 H5A_7 109.7 . . ?
C4_7 C5_7 H5B_7 109.7 . . ?
H5A_7 C5_7 H5B_7 108.2 . . ?
C1_8 N2_8 P3 116.72(9) . . ?
C1_8 N2_8 C5_8 110.19(12) . . ?
C5_8 N2_8 P3 117.40(10) . . ?
N2_8 C1_8 H1A_8 109.7 . . ?
N2_8 C1_8 H1B_8 109.7 . . ?
N2_8 C1_8 C2_8 109.64(11) . . ?
H1A_8 C1_8 H1B_8 108.2 . . ?
C2_8 C1_8 H1A_8 109.7 . . ?
C2_8 C1_8 H1B_8 109.7 . . ?
C1_8 C2_8 H2A_8 109.6 . . ?
C1_8 C2_8 H2B_8 109.6 . . ?
C1_8 C2_8 C3_8 110.27(12) . . ?
H2A_8 C2_8 H2B_8 108.1 . . ?
C3_8 C2_8 H2A_8 109.6 . . ?
C3_8 C2_8 H2B_8 109.6 . . ?
C2_8 C3_8 H3A_8 109.6 . . ?
C2_8 C3_8 H3B_8 109.6 . . ?
H3A_8 C3_8 H3B_8 108.1 . . ?
C4_8 C3_8 C2_8 110.17(12) . . ?
C4_8 C3_8 H3A_8 109.6 . . ?
C4_8 C3_8 H3B_8 109.6 . . ?
C3_8 C4_8 H4A_8 109.2 . . ?
C3_8 C4_8 H4B_8 109.2 . . ?
H4A_8 C4_8 H4B_8 107.9 . . ?
C5_8 C4_8 C3_8 111.86(12) . . ?
C5_8 C4_8 H4A_8 109.2 . . ?
C5_8 C4_8 H4B_8 109.2 . . ?
N2_8 C5_8 C4_8 110.78(12) . . ?
N2_8 C5_8 H5A_8 109.5 . . ?
N2_8 C5_8 H5B_8 109.5 . . ?
C4_8 C5_8 H5A_8 109.5 . . ?
C4_8 C5_8 H5B_8 109.5 . . ?
H5A_8 C5_8 H5B_8 108.1 . . ?
C1_9 N2_9 P3 122.53(11) . . ?
C1_9 N2_9 C5_9 112.35(12) . . ?
C5_9 N2_9 P3 125.10(10) . . ?
N2_9 C1_9 H1A_9 109.5 . . ?
N2_9 C1_9 H1B_9 109.5 . . ?
N2_9 C1_9 C2_9 110.84(12) . . ?
H1A_9 C1_9 H1B_9 108.1 . . ?
C2_9 C1_9 H1A_9 109.5 . . ?
C2_9 C1_9 H1B_9 109.5 . . ?
C1_9 C2_9 H2A_9 109.4 . . ?
C1_9 C2_9 H2B_9 109.4 . . ?
C1_9 C2_9 C3_9 111.16(13) . . ?
H2A_9 C2_9 H2B_9 108.0 . . ?
C3_9 C2_9 H2A_9 109.4 . . ?
C3_9 C2_9 H2B_9 109.4 . . ?
C2_9 C3_9 H3A_9 109.6 . . ?
C2_9 C3_9 H3B_9 109.6 . . ?
H3A_9 C3_9 H3B_9 108.1 . . ?
C4_9 C3_9 C2_9 110.35(13) . . ?
C4_9 C3_9 H3A_9 109.6 . . ?
C4_9 C3_9 H3B_9 109.6 . . ?
C3_9 C4_9 H4A_9 109.4 . . ?
C3_9 C4_9 H4B_9 109.4 . . ?
H4A_9 C4_9 H4B_9 108.0 . . ?
C5_9 C4_9 C3_9 111.08(13) . . ?
C5_9 C4_9 H4A_9 109.4 . . ?
C5_9 C4_9 H4B_9 109.4 . . ?
N2_9 C5_9 C4_9 111.48(12) . . ?
N2_9 C5_9 H5A_9 109.3 . . ?
N2_9 C5_9 H5B_9 109.3 . . ?
C4_9 C5_9 H5A_9 109.3 . . ?
C4_9 C5_9 H5B_9 109.3 . . ?
H5A_9 C5_9 H5B_9 108.0 . . ?
C1_10 N2_10 P3 113.55(9) . . ?
C1_10 N2_10 C5_10 111.03(12) . . ?
C5_10 N2_10 P3 121.76(10) . . ?
N2_10 C1_10 H1A_10 109.3 . . ?
N2_10 C1_10 H1B_10 109.3 . . ?
N2_10 C1_10 C2_10 111.81(12) . . ?
H1A_10 C1_10 H1B_10 107.9 . . ?
C2_10 C1_10 H1A_10 109.3 . . ?
C2_10 C1_10 H1B_10 109.3 . . ?
C1_10 C2_10 H2A_10 109.3 . . ?
C1_10 C2_10 H2B_10 109.3 . . ?
C1_10 C2_10 C3_10 111.54(12) . . ?
H2A_10 C2_10 H2B_10 108.0 . . ?
C3_10 C2_10 H2A_10 109.3 . . ?
C3_10 C2_10 H2B_10 109.3 . . ?
C2_10 C3_10 H3A_10 109.8 . . ?
C2_10 C3_10 H3B_10 109.8 . . ?
H3A_10 C3_10 H3B_10 108.3 . . ?
C4_10 C3_10 C2_10 109.20(12) . . ?
C4_10 C3_10 H3A_10 109.8 . . ?
C4_10 C3_10 H3B_10 109.8 . . ?
C3_10 C4_10 H4A_10 109.6 . . ?
C3_10 C4_10 H4B_10 109.6 . . ?
H4A_10 C4_10 H4B_10 108.1 . . ?
C5_10 C4_10 C3_10 110.20(12) . . ?
C5_10 C4_10 H4A_10 109.6 . . ?
C5_10 C4_10 H4B_10 109.6 . . ?
N2_10 C5_10 C4_10 110.46(12) . . ?
N2_10 C5_10 H5A_10 109.6 . . ?
N2_10 C5_10 H5B_10 109.6 . . ?
C4_10 C5_10 H5A_10 109.6 . . ?
C4_10 C5_10 H5B_10 109.6 . . ?
H5A_10 C5_10 H5B_10 108.1 . . ?
C1_11 N2_11 P5 116.15(11) . . ?
C1_11 N2_11 C5_11 110.25(13) . . ?
C5_11 N2_11 P5 117.52(11) . . ?
N2_11 C1_11 H1A_11 109.5 . . ?
N2_11 C1_11 H1B_11 109.5 . . ?
N2_11 C1_11 C2_11 110.53(13) . . ?
H1A_11 C1_11 H1B_11 108.1 . . ?
C2_11 C1_11 H1A_11 109.5 . . ?
C2_11 C1_11 H1B_11 109.5 . . ?
C1_11 C2_11 H2A_11 109.2 . . ?
C1_11 C2_11 H2B_11 109.2 . . ?
C1_11 C2_11 C3_11 112.11(14) . . ?
H2A_11 C2_11 H2B_11 107.9 . . ?
C3_11 C2_11 H2A_11 109.2 . . ?
C3_11 C2_11 H2B_11 109.2 . . ?
C2_11 C3_11 H3A_11 109.6 . . ?
C2_11 C3_11 H3B_11 109.6 . . ?
H3A_11 C3_11 H3B_11 108.2 . . ?
C4_11 C3_11 C2_11 110.10(14) . . ?
C4_11 C3_11 H3A_11 109.6 . . ?
C4_11 C3_11 H3B_11 109.6 . . ?
C3_11 C4_11 H4A_11 109.7 . . ?
C3_11 C4_11 H4B_11 109.7 . . ?
H4A_11 C4_11 H4B_11 108.2 . . ?
C5_11 C4_11 C3_11 109.97(14) . . ?
C5_11 C4_11 H4A_11 109.7 . . ?
C5_11 C4_11 H4B_11 109.7 . . ?
N2_11 C5_11 C4_11 109.69(12) . . ?
N2_11 C5_11 H5A_11 109.7 . . ?
N2_11 C5_11 H5B_11 109.7 . . ?
C4_11 C5_11 H5A_11 109.7 . . ?
C4_11 C5_11 H5B_11 109.7 . . ?
H5A_11 C5_11 H5B_11 108.2 . . ?
C1_12 N2_12 P5 120.24(11) . . ?
C5_12 N2_12 P5 122.73(11) . . ?
C5_12 N2_12 C1_12 112.07(13) . . ?
N2_12 C1_12 H1A_12 109.4 . . ?
N2_12 C1_12 H1B_12 109.4 . . ?
N2_12 C1_12 C2_12 111.03(14) . . ?
H1A_12 C1_12 H1B_12 108.0 . . ?
C2_12 C1_12 H1A_12 109.4 . . ?
C2_12 C1_12 H1B_12 109.4 . . ?
C1_12 C2_12 H2A_12 109.6 . . ?
C1_12 C2_12 H2B_12 109.6 . . ?
C1_12 C2_12 C3_12 110.49(14) . . ?
H2A_12 C2_12 H2B_12 108.1 . . ?
C3_12 C2_12 H2A_12 109.6 . . ?
C3_12 C2_12 H2B_12 109.6 . . ?
C2_12 C3_12 H3A_12 109.7 . . ?
C2_12 C3_12 H3B_12 109.7 . . ?
H3A_12 C3_12 H3B_12 108.2 . . ?
C4_12 C3_12 C2_12 109.68(14) . . ?
C4_12 C3_12 H3A_12 109.7 . . ?
C4_12 C3_12 H3B_12 109.7 . . ?
C3_12 C4_12 H4A_12 109.3 . . ?
C3_12 C4_12 H4B_12 109.3 . . ?
H4A_12 C4_12 H4B_12 108.0 . . ?
C5_12 C4_12 C3_12 111.62(15) . . ?
C5_12 C4_12 H4A_12 109.3 . . ?
C5_12 C4_12 H4B_12 109.3 . . ?
N2_12 C5_12 C4_12 111.86(14) . . ?
N2_12 C5_12 H5A_12 109.2 . . ?
N2_12 C5_12 H5B_12 109.2 . . ?
C4_12 C5_12 H5A_12 109.2 . . ?
C4_12 C5_12 H5B_12 109.2 . . ?
H5A_12 C5_12 H5B_12 107.9 . . ?
C1_13 N2_13 P8 118.68(10) . . ?
C5_13 N2_13 P8 116.69(9) . . ?
C5_13 N2_13 C1_13 110.66(12) . . ?
N2_13 C1_13 H1A_13 109.7 . . ?
N2_13 C1_13 H1B_13 109.7 . . ?
N2_13 C1_13 C2_13 109.75(11) . . ?
H1A_13 C1_13 H1B_13 108.2 . . ?
C2_13 C1_13 H1A_13 109.7 . . ?
C2_13 C1_13 H1B_13 109.7 . . ?
C1_13 C2_13 H2A_13 109.3 . . ?
C1_13 C2_13 H2B_13 109.3 . . ?
C1_13 C2_13 C3_13 111.41(12) . . ?
H2A_13 C2_13 H2B_13 108.0 . . ?
C3_13 C2_13 H2A_13 109.3 . . ?
C3_13 C2_13 H2B_13 109.3 . . ?
C2_13 C3_13 H3A_13 109.5 . . ?
C2_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 108.1 . . ?
C4_13 C3_13 C2_13 110.85(12) . . ?
C4_13 C3_13 H3A_13 109.5 . . ?
C4_13 C3_13 H3B_13 109.5 . . ?
C3_13 C4_13 H4A_13 109.5 . . ?
C3_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 108.1 . . ?
C5_13 C4_13 C3_13 110.69(12) . . ?
C5_13 C4_13 H4A_13 109.5 . . ?
C5_13 C4_13 H4B_13 109.5 . . ?
N2_13 C5_13 C4_13 110.02(11) . . ?
N2_13 C5_13 H5A_13 109.7 . . ?
N2_13 C5_13 H5B_13 109.7 . . ?
C4_13 C5_13 H5A_13 109.7 . . ?
C4_13 C5_13 H5B_13 109.7 . . ?
H5A_13 C5_13 H5B_13 108.2 . . ?
C1_14 N2_14 P5 122.48(10) . . ?
C5_14 N2_14 P5 114.24(10) . . ?
C5_14 N2_14 C1_14 111.37(13) . . ?
N2_14 C1_14 H1A_14 109.6 . . ?
N2_14 C1_14 H1B_14 109.6 . . ?
N2_14 C1_14 C2_14 110.28(12) . . ?
H1A_14 C1_14 H1B_14 108.1 . . ?
C2_14 C1_14 H1A_14 109.6 . . ?
C2_14 C1_14 H1B_14 109.6 . . ?
C1_14 C2_14 H2A_14 109.6 . . ?
C1_14 C2_14 H2B_14 109.6 . . ?
C1_14 C2_14 C3_14 110.20(13) . . ?
H2A_14 C2_14 H2B_14 108.1 . . ?
C3_14 C2_14 H2A_14 109.6 . . ?
C3_14 C2_14 H2B_14 109.6 . . ?
C2_14 C3_14 H3A_14 109.8 . . ?
C2_14 C3_14 H3B_14 109.8 . . ?
H3A_14 C3_14 H3B_14 108.3 . . ?
C4_14 C3_14 C2_14 109.33(13) . . ?
C4_14 C3_14 H3A_14 109.8 . . ?
C4_14 C3_14 H3B_14 109.8 . . ?
C3_14 C4_14 H4A_14 109.3 . . ?
C3_14 C4_14 H4B_14 109.3 . . ?
H4A_14 C4_14 H4B_14 108.0 . . ?
C5_14 C4_14 C3_14 111.47(13) . . ?
C5_14 C4_14 H4A_14 109.3 . . ?
C5_14 C4_14 H4B_14 109.3 . . ?
N2_14 C5_14 C4_14 112.02(13) . . ?
N2_14 C5_14 H5A_14 109.2 . . ?
N2_14 C5_14 H5B_14 109.2 . . ?
C4_14 C5_14 H5A_14 109.2 . . ?
C4_14 C5_14 H5B_14 109.2 . . ?
H5A_14 C5_14 H5B_14 107.9 . . ?
C1_15 N2_15 P6 120.08(10) . . ?
C1_15 N2_15 C5_15 111.04(12) . . ?
C5_15 N2_15 P6 116.28(10) . . ?
N2_15 C1_15 H1A_15 109.7 . . ?
N2_15 C1_15 H1B_15 109.7 . . ?
N2_15 C1_15 C2_15 109.75(12) . . ?
H1A_15 C1_15 H1B_15 108.2 . . ?
C2_15 C1_15 H1A_15 109.7 . . ?
C2_15 C1_15 H1B_15 109.7 . . ?
C1_15 C2_15 H2A_15 109.4 . . ?
C1_15 C2_15 H2B_15 109.4 . . ?
C1_15 C2_15 C3_15 111.25(13) . . ?
H2A_15 C2_15 H2B_15 108.0 . . ?
C3_15 C2_15 H2A_15 109.4 . . ?
C3_15 C2_15 H2B_15 109.4 . . ?
C2_15 C3_15 H3A_15 109.4 . . ?
C2_15 C3_15 H3B_15 109.4 . . ?
H3A_15 C3_15 H3B_15 108.0 . . ?
C4_15 C3_15 C2_15 111.31(13) . . ?
C4_15 C3_15 H3A_15 109.4 . . ?
C4_15 C3_15 H3B_15 109.4 . . ?
C3_15 C4_15 H4A_15 109.6 . . ?
C3_15 C4_15 H4B_15 109.6 . . ?
H4A_15 C4_15 H4B_15 108.1 . . ?
C5_15 C4_15 C3_15 110.42(12) . . ?
C5_15 C4_15 H4A_15 109.6 . . ?
C5_15 C4_15 H4B_15 109.6 . . ?
N2_15 C5_15 C4_15 109.27(12) . . ?
N2_15 C5_15 H5A_15 109.8 . . ?
N2_15 C5_15 H5B_15 109.8 . . ?
C4_15 C5_15 H5A_15 109.8 . . ?
C4_15 C5_15 H5B_15 109.8 . . ?
H5A_15 C5_15 H5B_15 108.3 . . ?
C1_16 N2_16 P7 113.0(2) . . ?
C1_16 N2_16 C5_16 109.48(19) . . ?
C5_16 N2_16 P7 109.3(2) . . ?
N2_16 C1_16 H1A_16 110.1 . . ?
N2_16 C1_16 H1B_16 110.1 . . ?
N2_16 C1_16 C2_16 108.17(17) . . ?
H1A_16 C1_16 H1B_16 108.4 . . ?
C2_16 C1_16 H1A_16 110.1 . . ?
C2_16 C1_16 H1B_16 110.1 . . ?
C1_16 C2_16 H2A_16 109.5 . . ?
C1_16 C2_16 H2B_16 109.5 . . ?
C1_16 C2_16 C3_16 110.81(17) . . ?
H2A_16 C2_16 H2B_16 108.1 . . ?
C3_16 C2_16 H2A_16 109.5 . . ?
C3_16 C2_16 H2B_16 109.5 . . ?
C2_16 C3_16 H3A_16 109.5 . . ?
C2_16 C3_16 H3B_16 109.5 . . ?
H3A_16 C3_16 H3B_16 108.1 . . ?
C4_16 C3_16 C2_16 110.64(17) . . ?
C4_16 C3_16 H3A_16 109.5 . . ?
C4_16 C3_16 H3B_16 109.5 . . ?
C3_16 C4_16 H4A_16 109.5 . . ?
C3_16 C4_16 H4B_16 109.5 . . ?
C3_16 C4_16 C5_16 110.76(17) . . ?
H4A_16 C4_16 H4B_16 108.1 . . ?
C5_16 C4_16 H4A_16 109.5 . . ?
C5_16 C4_16 H4B_16 109.5 . . ?
N2_16 C5_16 C4_16 108.54(17) . . ?
N2_16 C5_16 H5A_16 110.0 . . ?
N2_16 C5_16 H5B_16 110.0 . . ?
C4_16 C5_16 H5A_16 110.0 . . ?
C4_16 C5_16 H5B_16 110.0 . . ?
H5A_16 C5_16 H5B_16 108.4 . . ?
C1_17 N2_17 P7 123.6(2) . . ?
C1_17 N2_17 C5_17 109.54(17) . . ?
C5_17 N2_17 P7 125.6(2) . . ?
N2_17 C1_17 H1A_17 109.5 . . ?
N2_17 C1_17 H1B_17 109.5 . . ?
N2_17 C1_17 C2_17 110.60(19) . . ?
H1A_17 C1_17 H1B_17 108.1 . . ?
C2_17 C1_17 H1A_17 109.5 . . ?
C2_17 C1_17 H1B_17 109.5 . . ?
C1_17 C2_17 H2A_17 109.5 . . ?
C1_17 C2_17 H2B_17 109.5 . . ?
C1_17 C2_17 C3_17 110.70(17) . . ?
H2A_17 C2_17 H2B_17 108.1 . . ?
C3_17 C2_17 H2A_17 109.5 . . ?
C3_17 C2_17 H2B_17 109.5 . . ?
C2_17 C3_17 H3A_17 109.8 . . ?
C2_17 C3_17 H3B_17 109.8 . . ?
H3A_17 C3_17 H3B_17 108.3 . . ?
C4_17 C3_17 C2_17 109.33(17) . . ?
C4_17 C3_17 H3A_17 109.8 . . ?
C4_17 C3_17 H3B_17 109.8 . . ?
C3_17 C4_17 H4A_17 109.5 . . ?
C3_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4B_17 108.1 . . ?
C5_17 C4_17 C3_17 110.85(18) . . ?
C5_17 C4_17 H4A_17 109.5 . . ?
C5_17 C4_17 H4B_17 109.5 . . ?
N2_17 C5_17 C4_17 110.50(19) . . ?
N2_17 C5_17 H5A_17 109.5 . . ?
N2_17 C5_17 H5B_17 109.5 . . ?
C4_17 C5_17 H5A_17 109.5 . . ?
C4_17 C5_17 H5B_17 109.5 . . ?
H5A_17 C5_17 H5B_17 108.1 . . ?
C1_18 N2_18 P7 122.04(10) . . ?
C1_18 N2_18 C5_18 111.15(13) . . ?
C5_18 N2_18 P7 114.87(10) . . ?
N2_18 C1_18 H1A_18 109.5 . . ?
N2_18 C1_18 H1B_18 109.5 . . ?
N2_18 C1_18 C2_18 110.51(12) . . ?
H1A_18 C1_18 H1B_18 108.1 . . ?
C2_18 C1_18 H1A_18 109.5 . . ?
C2_18 C1_18 H1B_18 109.5 . . ?
C1_18 C2_18 H2A_18 109.5 . . ?
C1_18 C2_18 H2B_18 109.5 . . ?
C1_18 C2_18 C3_18 110.66(13) . . ?
H2A_18 C2_18 H2B_18 108.1 . . ?
C3_18 C2_18 H2A_18 109.5 . . ?
C3_18 C2_18 H2B_18 109.5 . . ?
C2_18 C3_18 H3A_18 109.7 . . ?
C2_18 C3_18 H3B_18 109.7 . . ?
H3A_18 C3_18 H3B_18 108.2 . . ?
C4_18 C3_18 C2_18 109.85(13) . . ?
C4_18 C3_18 H3A_18 109.7 . . ?
C4_18 C3_18 H3B_18 109.7 . . ?
C3_18 C4_18 H4A_18 109.4 . . ?
C3_18 C4_18 H4B_18 109.4 . . ?
H4A_18 C4_18 H4B_18 108.0 . . ?
C5_18 C4_18 C3_18 110.99(14) . . ?
C5_18 C4_18 H4A_18 109.4 . . ?
C5_18 C4_18 H4B_18 109.4 . . ?
N2_18 C5_18 C4_18 110.96(13) . . ?
N2_18 C5_18 H5A_18 109.4 . . ?
N2_18 C5_18 H5B_18 109.4 . . ?
C4_18 C5_18 H5A_18 109.4 . . ?
C4_18 C5_18 H5B_18 109.4 . . ?
H5A_18 C5_18 H5B_18 108.0 . . ?
C1_19 N2_19 P7 125.13(11) . . ?
C1_19 N2_19 C5_19 112.94(12) . . ?
C5_19 N2_19 P7 120.79(11) . . ?
N2_19 C1_19 H1A_19 109.5 . . ?
N2_19 C1_19 H1B_19 109.5 . . ?
N2_19 C1_19 C2_19 110.90(13) . . ?
H1A_19 C1_19 H1B_19 108.0 . . ?
C2_19 C1_19 H1A_19 109.5 . . ?
C2_19 C1_19 H1B_19 109.5 . . ?
C1_19 C2_19 H2A_19 109.5 . . ?
C1_19 C2_19 H2B_19 109.5 . . ?
C1_19 C2_19 C3_19 110.58(13) . . ?
H2A_19 C2_19 H2B_19 108.1 . . ?
C3_19 C2_19 H2A_19 109.5 . . ?
C3_19 C2_19 H2B_19 109.5 . . ?
C2_19 C3_19 H3A_19 109.6 . . ?
C2_19 C3_19 H3B_19 109.6 . . ?
H3A_19 C3_19 H3B_19 108.1 . . ?
C4_19 C3_19 C2_19 110.47(14) . . ?
C4_19 C3_19 H3A_19 109.6 . . ?
C4_19 C3_19 H3B_19 109.6 . . ?
C3_19 C4_19 H4A_19 109.5 . . ?
C3_19 C4_19 H4B_19 109.5 . . ?
H4A_19 C4_19 H4B_19 108.1 . . ?
C5_19 C4_19 C3_19 110.72(14) . . ?
C5_19 C4_19 H4A_19 109.5 . . ?
C5_19 C4_19 H4B_19 109.5 . . ?
N2_19 C5_19 C4_19 110.09(13) . . ?
N2_19 C5_19 H5A_19 109.6 . . ?
N2_19 C5_19 H5B_19 109.6 . . ?
C4_19 C5_19 H5A_19 109.6 . . ?
C4_19 C5_19 H5B_19 109.6 . . ?
H5A_19 C5_19 H5B_19 108.2 . . ?
C1_20 N2_20 P6 119.90(10) . . ?
C5_20 N2_20 P6 125.97(11) . . ?
C5_20 N2_20 C1_20 111.90(12) . . ?
N2_20 C1_20 H1A_20 109.5 . . ?
N2_20 C1_20 H1B_20 109.5 . . ?
N2_20 C1_20 C2_20 110.81(13) . . ?
H1A_20 C1_20 H1B_20 108.1 . . ?
C2_20 C1_20 H1A_20 109.5 . . ?
C2_20 C1_20 H1B_20 109.5 . . ?
C1_20 C2_20 H2A_20 109.4 . . ?
C1_20 C2_20 H2B_20 109.4 . . ?
C1_20 C2_20 C3_20 111.02(13) . . ?
H2A_20 C2_20 H2B_20 108.0 . . ?
C3_20 C2_20 H2A_20 109.4 . . ?
C3_20 C2_20 H2B_20 109.4 . . ?
C2_20 C3_20 H3A_20 109.6 . . ?
C2_20 C3_20 H3B_20 109.6 . . ?
H3A_20 C3_20 H3B_20 108.1 . . ?
C4_20 C3_20 C2_20 110.15(13) . . ?
C4_20 C3_20 H3A_20 109.6 . . ?
C4_20 C3_20 H3B_20 109.6 . . ?
C3_20 C4_20 H4A_20 109.5 . . ?
C3_20 C4_20 H4B_20 109.5 . . ?
H4A_20 C4_20 H4B_20 108.1 . . ?
C5_20 C4_20 C3_20 110.54(14) . . ?
C5_20 C4_20 H4A_20 109.5 . . ?
C5_20 C4_20 H4B_20 109.5 . . ?
N2_20 C5_20 C4_20 109.96(13) . . ?
N2_20 C5_20 H5A_20 109.7 . . ?
N2_20 C5_20 H5B_20 109.7 . . ?
C4_20 C5_20 H5A_20 109.7 . . ?
C4_20 C5_20 H5B_20 109.7 . . ?
H5A_20 C5_20 H5B_20 108.2 . . ?
C1_21 N2_21 P8 121.13(10) . . ?
C1_21 N2_21 C5_21 111.78(12) . . ?
C5_21 N2_21 P8 121.22(10) . . ?
N2_21 C1_21 H1A_21 109.5 . . ?
N2_21 C1_21 H1B_21 109.5 . . ?
N2_21 C1_21 C2_21 110.53(12) . . ?
H1A_21 C1_21 H1B_21 108.1 . . ?
C2_21 C1_21 H1A_21 109.5 . . ?
C2_21 C1_21 H1B_21 109.5 . . ?
C1_21 C2_21 H2A_21 109.4 . . ?
C1_21 C2_21 H2B_21 109.4 . . ?
C1_21 C2_21 C3_21 111.17(13) . . ?
H2A_21 C2_21 H2B_21 108.0 . . ?
C3_21 C2_21 H2A_21 109.4 . . ?
C3_21 C2_21 H2B_21 109.4 . . ?
C2_21 C3_21 H3A_21 109.6 . . ?
C2_21 C3_21 H3B_21 109.6 . . ?
H3A_21 C3_21 H3B_21 108.1 . . ?
C4_21 C3_21 C2_21 110.18(13) . . ?
C4_21 C3_21 H3A_21 109.6 . . ?
C4_21 C3_21 H3B_21 109.6 . . ?
C3_21 C4_21 H4A_21 109.5 . . ?
C3_21 C4_21 H4B_21 109.5 . . ?
H4A_21 C4_21 H4B_21 108.1 . . ?
C5_21 C4_21 C3_21 110.59(13) . . ?
C5_21 C4_21 H4A_21 109.5 . . ?
C5_21 C4_21 H4B_21 109.5 . . ?
N2_21 C5_21 C4_21 110.56(12) . . ?
N2_21 C5_21 H5A_21 109.5 . . ?
N2_21 C5_21 H5B_21 109.5 . . ?
C4_21 C5_21 H5A_21 109.5 . . ?
C4_21 C5_21 H5B_21 109.5 . . ?
H5A_21 C5_21 H5B_21 108.1 . . ?
C1_22 N2_22 P4 116.90(10) . . ?
C1_22 N2_22 C5_22 110.76(11) . . ?
C5_22 N2_22 P4 117.84(10) . . ?
N2_22 C1_22 H1A_22 109.6 . . ?
N2_22 C1_22 H1B_22 109.6 . . ?
N2_22 C1_22 C2_22 110.41(12) . . ?
H1A_22 C1_22 H1B_22 108.1 . . ?
C2_22 C1_22 H1A_22 109.6 . . ?
C2_22 C1_22 H1B_22 109.6 . . ?
C1_22 C2_22 H2A_22 109.5 . . ?
C1_22 C2_22 H2B_22 109.5 . . ?
C1_22 C2_22 C3_22 110.67(12) . . ?
H2A_22 C2_22 H2B_22 108.1 . . ?
C3_22 C2_22 H2A_22 109.5 . . ?
C3_22 C2_22 H2B_22 109.5 . . ?
C2_22 C3_22 H3A_22 109.5 . . ?
C2_22 C3_22 H3B_22 109.5 . . ?
H3A_22 C3_22 H3B_22 108.1 . . ?
C4_22 C3_22 C2_22 110.60(12) . . ?
C4_22 C3_22 H3A_22 109.5 . . ?
C4_22 C3_22 H3B_22 109.5 . . ?
C3_22 C4_22 H4A_22 109.4 . . ?
C3_22 C4_22 H4B_22 109.4 . . ?
H4A_22 C4_22 H4B_22 108.0 . . ?
C5_22 C4_22 C3_22 111.28(12) . . ?
C5_22 C4_22 H4A_22 109.4 . . ?
C5_22 C4_22 H4B_22 109.4 . . ?
N2_22 C5_22 C4_22 109.46(12) . . ?
N2_22 C5_22 H5A_22 109.8 . . ?
N2_22 C5_22 H5B_22 109.8 . . ?
C4_22 C5_22 H5A_22 109.8 . . ?
C4_22 C5_22 H5B_22 109.8 . . ?
H5A_22 C5_22 H5B_22 108.2 . . ?
C1_23 N2_23 P8 121.84(10) . . ?
C1_23 N2_23 C5_23 111.32(11) . . ?
C5_23 N2_23 P8 115.27(9) . . ?
N2_23 C1_23 H1A_23 109.7 . . ?
N2_23 C1_23 H1B_23 109.7 . . ?
N2_23 C1_23 C2_23 109.73(11) . . ?
H1A_23 C1_23 H1B_23 108.2 . . ?
C2_23 C1_23 H1A_23 109.7 . . ?
C2_23 C1_23 H1B_23 109.7 . . ?
C1_23 C2_23 H2A_23 109.5 . . ?
C1_23 C2_23 H2B_23 109.5 . . ?
C1_23 C2_23 C3_23 110.78(12) . . ?
H2A_23 C2_23 H2B_23 108.1 . . ?
C3_23 C2_23 H2A_23 109.5 . . ?
C3_23 C2_23 H2B_23 109.5 . . ?
C2_23 C3_23 H3A_23 109.6 . . ?
C2_23 C3_23 H3B_23 109.6 . . ?
H3A_23 C3_23 H3B_23 108.1 . . ?
C4_23 C3_23 C2_23 110.36(12) . . ?
C4_23 C3_23 H3A_23 109.6 . . ?
C4_23 C3_23 H3B_23 109.6 . . ?
C3_23 C4_23 H4A_23 109.4 . . ?
C3_23 C4_23 H4B_23 109.4 . . ?
H4A_23 C4_23 H4B_23 108.0 . . ?
C5_23 C4_23 C3_23 111.01(12) . . ?
C5_23 C4_23 H4A_23 109.4 . . ?
C5_23 C4_23 H4B_23 109.4 . . ?
N2_23 C5_23 C4_23 110.96(12) . . ?
N2_23 C5_23 H5A_23 109.4 . . ?
N2_23 C5_23 H5B_23 109.4 . . ?
C4_23 C5_23 H5A_23 109.4 . . ?
C4_23 C5_23 H5B_23 109.4 . . ?
H5A_23 C5_23 H5B_23 108.0 . . ?
C1_24 N2_24 P2 126.50(11) . . ?
C1_24 N2_24 C5_24 112.33(12) . . ?
C5_24 N2_24 P2 119.73(10) . . ?
N2_24 C1_24 H1A_24 109.6 . . ?
N2_24 C1_24 H1B_24 109.6 . . ?
N2_24 C1_24 C2_24 110.24(13) . . ?
H1A_24 C1_24 H1B_24 108.1 . . ?
C2_24 C1_24 H1A_24 109.6 . . ?
C2_24 C1_24 H1B_24 109.6 . . ?
C1_24 C2_24 H2A_24 109.6 . . ?
C1_24 C2_24 H2B_24 109.6 . . ?
C1_24 C2_24 C3_24 110.42(14) . . ?
H2A_24 C2_24 H2B_24 108.1 . . ?
C3_24 C2_24 H2A_24 109.6 . . ?
C3_24 C2_24 H2B_24 109.6 . . ?
C2_24 C3_24 H3A_24 109.6 . . ?
C2_24 C3_24 H3B_24 109.6 . . ?
H3A_24 C3_24 H3B_24 108.1 . . ?
C4_24 C3_24 C2_24 110.47(13) . . ?
C4_24 C3_24 H3A_24 109.6 . . ?
C4_24 C3_24 H3B_24 109.6 . . ?
C3_24 C4_24 H4A_24 109.4 . . ?
C3_24 C4_24 H4B_24 109.4 . . ?
H4A_24 C4_24 H4B_24 108.0 . . ?
C5_24 C4_24 C3_24 111.11(13) . . ?
C5_24 C4_24 H4A_24 109.4 . . ?
C5_24 C4_24 H4B_24 109.4 . . ?
N2_24 C5_24 C4_24 110.38(13) . . ?
N2_24 C5_24 H5A_24 109.6 . . ?
N2_24 C5_24 H5B_24 109.6 . . ?
C4_24 C5_24 H5A_24 109.6 . . ?
C4_24 C5_24 H5B_24 109.6 . . ?
H5A_24 C5_24 H5B_24 108.1 . . ?
C1_25 N2_25 P6 125.45(12) . . ?
C1_25 N2_25 C5_25 111.89(14) . . ?
C5_25 N2_25 P6 122.62(13) . . ?
N2_25 C1_25 H1A_25 109.6 . . ?
N2_25 C1_25 H1B_25 109.6 . . ?
N2_25 C1_25 C2_25 110.19(14) . . ?
H1A_25 C1_25 H1B_25 108.1 . . ?
C2_25 C1_25 H1A_25 109.6 . . ?
C2_25 C1_25 H1B_25 109.6 . . ?
C1_25 C2_25 H2A_25 109.4 . . ?
C1_25 C2_25 H2B_25 109.4 . . ?
C1_25 C2_25 C3_25 110.95(15) . . ?
H2A_25 C2_25 H2B_25 108.0 . . ?
C3_25 C2_25 H2A_25 109.4 . . ?
C3_25 C2_25 H2B_25 109.4 . . ?
C2_25 C3_25 H3A_25 109.5 . . ?
C2_25 C3_25 H3B_25 109.5 . . ?
H3A_25 C3_25 H3B_25 108.1 . . ?
C4_25 C3_25 C2_25 110.65(15) . . ?
C4_25 C3_25 H3A_25 109.5 . . ?
C4_25 C3_25 H3B_25 109.5 . . ?
C3_25 C4_25 H4A_25 109.6 . . ?
C3_25 C4_25 H4B_25 109.6 . . ?
H4A_25 C4_25 H4B_25 108.1 . . ?
C5_25 C4_25 C3_25 110.46(15) . . ?
C5_25 C4_25 H4A_25 109.6 . . ?
C5_25 C4_25 H4B_25 109.6 . . ?
N2_25 C5_25 C4_25 110.15(14) . . ?
N2_25 C5_25 H5A_25 109.6 . . ?
N2_25 C5_25 H5B_25 109.6 . . ?
C4_25 C5_25 H5A_25 109.6 . . ?
C4_25 C5_25 H5B_25 109.6 . . ?
H5A_25 C5_25 H5B_25 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Fe2 N9 P3 -13.4(5) . . . . ?
Fe1 N5 P2 N2_6 -29.91(17) . . . . ?
Fe1 N5 P2 N2_7 -151.89(12) . . . . ?
Fe1 N5 P2 N2_24 92.23(15) . . . . ?
Fe2 Fe1 N1 P1 2.6(4) . . . . ?
Fe2 N5 P2 N2_6 114.56(14) . . . . ?
Fe2 N5 P2 N2_7 -7.43(17) . . . . ?
Fe2 N5 P2 N2_24 -123.31(13) . . . . ?
P1 N2_1 C1_1 C2_1 -129.00(15) . . . . ?
P1 N2_1 C5_1 C4_1 129.22(16) . . . . ?
P1 N2_4 C1_4 C2_4 -158.04(13) . . . . ?
P1 N2_4 C5_4 C4_4 159.83(13) . . . . ?
P1 N2_5 C1_5 C2_5 -169.73(14) . . . . ?
P1 N2_5 C5_5 C4_5 170.96(13) . . . . ?
P3 N2_8 C1_8 C2_8 -159.79(12) . . . . ?
P3 N2_8 C5_8 C4_8 162.81(12) . . . . ?
P3 N2_9 C1_9 C2_9 -123.70(15) . . . . ?
P3 N2_9 C5_9 C4_9 124.10(15) . . . . ?
P3 N2_10 C1_10 C2_10 -161.35(13) . . . . ?
P3 N2_10 C5_10 C4_10 162.49(12) . . . . ?
P4 N2_2 C1_2 C2_2 -147.99(14) . . . . ?
P4 N2_2 C5_2 C4_2 146.45(13) . . . . ?
P4 N2_3 C1_3 C2_3 -121.09(15) . . . . ?
P4 N2_3 C5_3 C4_3 119.02(15) . . . . ?
P4 N2_22 C1_22 C2_22 -159.35(12) . . . . ?
P4 N2_22 C5_22 C4_22 159.97(12) . . . . ?
N1 P1 N2_1 C1_1 -2.85(19) . . . . ?
N1 P1 N2_1 C5_1 169.17(16) . . . . ?
N1 P1 N2_4 C1_4 43.11(16) . . . . ?
N1 P1 N2_4 C5_4 -177.93(14) . . . . ?
N1 P1 N2_5 C1_5 -62.23(16) . . . . ?
N1 P1 N2_5 C5_5 65.27(15) . . . . ?
N5 Fe1 N1 P1 -86.25(15) . . . . ?
N5 Fe2 N9 P3 85.0(2) . . . . ?
N5 P2 N2_6 C1_6 160.05(15) . . . . ?
N5 P2 N2_6 C5_6 -22.7(2) . . . . ?
N5 P2 N2_7 C1_7 -56.03(16) . . . . ?
N5 P2 N2_7 C5_7 85.47(16) . . . . ?
N5 P2 N2_24 C1_24 153.12(15) . . . . ?
N5 P2 N2_24 C5_24 -41.64(17) . . . . ?
N9 P3 N2_8 C1_8 -73.91(15) . . . . ?
N9 P3 N2_8 C5_8 60.21(15) . . . . ?
N9 P3 N2_9 C1_9 -8.14(18) . . . . ?
N9 P3 N2_9 C5_9 169.96(14) . . . . ?
N9 P3 N2_10 C1_10 53.59(16) . . . . ?
N9 P3 N2_10 C5_10 -169.52(14) . . . . ?
N13 Fe1 N1 P1 87.62(14) . . . . ?
N13 Fe2 N9 P3 -88.3(2) . . . . ?
N13 P4 N2_2 C1_2 161.84(15) . . . . ?
N13 P4 N2_2 C5_2 -48.68(16) . . . . ?
N13 P4 N2_3 C1_3 176.71(14) . . . . ?
N13 P4 N2_3 C5_3 -1.51(17) . . . . ?
N13 P4 N2_22 C1_22 -60.42(15) . . . . ?
N13 P4 N2_22 C5_22 75.41(14) . . . . ?
Fe3 Fe4 N25 P7 -8.8(4) . . . . ?
Fe3 N21 P6 N2_15 13.16(19) . . . . ?
Fe3 N21 P6 N2_20 129.12(14) . . . . ?
Fe3 N21 P6 N2_25 -108.06(15) . . . . ?
Fe3 N29 P8 N2_13 8.60(17) . . . . ?
Fe3 N29 P8 N2_21 125.43(13) . . . . ?
Fe3 N29 P8 N2_23 -109.37(13) . . . . ?
Fe4 Fe3 N17 P5 6.2(4) . . . . ?
Fe4 N21 P6 N2_15 148.37(13) . . . . ?
Fe4 N21 P6 N2_20 -95.68(16) . . . . ?
Fe4 N21 P6 N2_25 27.15(19) . . . . ?
Fe4 N29 P8 N2_13 -156.63(16) . . . . ?
Fe4 N29 P8 N2_21 -39.8(2) . . . . ?
Fe4 N29 P8 N2_23 85.4(2) . . . . ?
P5 N2_11 C1_11 C2_11 -163.00(14) . . . . ?
P5 N2_11 C5_11 C4_11 160.47(14) . . . . ?
P5 N2_12 C1_12 C2_12 -146.37(15) . . . . ?
P5 N2_12 C5_12 C4_12 148.97(17) . . . . ?
P5 N2_14 C1_14 C2_14 -160.08(14) . . . . ?
P5 N2_14 C5_14 C4_14 159.29(14) . . . . ?
P7 N2_16 C1_16 C2_16 -172.1(3) . . . . ?
P7 N2_16 C5_16 C4_16 170.0(3) . . . . ?
P7 N2_17 C1_17 C2_17 -107.0(3) . . . . ?
P7 N2_17 C5_17 C4_17 106.8(3) . . . . ?
P7 N2_18 C1_18 C2_18 -159.47(13) . . . . ?
P7 N2_18 C5_18 C4_18 157.08(14) . . . . ?
P7 N2_19 C1_19 C2_19 -133.85(16) . . . . ?
P7 N2_19 C5_19 C4_19 132.97(16) . . . . ?
N17 P5 N2_11 C1_11 -56.47(16) . . . . ?
N17 P5 N2_11 C5_11 77.21(16) . . . . ?
N17 P5 N2_12 C1_12 20.17(19) . . . . ?
N17 P5 N2_12 C5_12 173.26(17) . . . . ?
N17 P5 N2_14 C1_14 166.10(16) . . . . ?
N17 P5 N2_14 C5_14 -54.41(17) . . . . ?
N21 Fe3 N17 P5 -79.0(3) . . . . ?
N21 Fe4 N25 P7 77.0(2) . . . . ?
N21 P6 N2_15 C1_15 -80.11(16) . . . . ?
N21 P6 N2_15 C5_15 58.37(16) . . . . ?
N21 P6 N2_20 C1_20 42.85(18) . . . . ?
N21 P6 N2_20 C5_20 -155.53(17) . . . . ?
N21 P6 N2_25 C1_25 15.3(2) . . . . ?
N21 P6 N2_25 C5_25 -162.21(17) . . . . ?
N25 P7 N2_16 C1_16 -64.4(3) . . . . ?
N25 P7 N2_16 C5_16 57.7(3) . . . . ?
N25 P7 N2_17 C1_17 79.3(3) . . . . ?
N25 P7 N2_17 C5_17 -86.9(3) . . . . ?
N25 P7 N2_18 C1_18 -179.35(15) . . . . ?
N25 P7 N2_18 C5_18 -39.95(18) . . . . ?
N25 P7 N2_19 C1_19 -171.00(17) . . . . ?
N25 P7 N2_19 C5_19 -4.1(2) . . . . ?
N29 Fe3 N17 P5 89.1(2) . . . . ?
N29 Fe4 N25 P7 -99.30(17) . . . . ?
N29 P8 N2_13 C1_13 -70.50(15) . . . . ?
N29 P8 N2_13 C5_13 65.98(15) . . . . ?
N29 P8 N2_21 C1_21 33.54(17) . . . . ?
N29 P8 N2_21 C5_21 -175.67(14) . . . . ?
N29 P8 N2_23 C1_23 173.34(14) . . . . ?
N29 P8 N2_23 C5_23 -46.62(15) . . . . ?
P2 N2_6 C1_6 C2_6 -121.55(17) . . . . ?
P2 N2_6 C5_6 C4_6 122.70(17) . . . . ?
P2 N2_7 C1_7 C2_7 -153.07(13) . . . . ?
P2 N2_7 C5_7 C4_7 155.25(13) . . . . ?
P2 N2_24 C1_24 C2_24 -133.87(15) . . . . ?
P2 N2_24 C5_24 C4_24 133.79(14) . . . . ?
P6 N2_15 C1_15 C2_15 -157.54(13) . . . . ?
P6 N2_15 C5_15 C4_15 154.58(12) . . . . ?
P6 N2_20 C1_20 C2_20 -136.94(15) . . . . ?
P6 N2_20 C5_20 C4_20 136.92(16) . . . . ?
P6 N2_25 C1_25 C2_25 -117.53(19) . . . . ?
P6 N2_25 C5_25 C4_25 117.09(19) . . . . ?
P8 N2_13 C1_13 C2_13 -159.38(12) . . . . ?
P8 N2_13 C5_13 C4_13 157.78(12) . . . . ?
P8 N2_21 C1_21 C2_21 -147.67(14) . . . . ?
P8 N2_21 C5_21 C4_21 147.08(14) . . . . ?
P8 N2_23 C1_23 C2_23 -157.73(12) . . . . ?
P8 N2_23 C5_23 C4_23 156.09(13) . . . . ?
N2_1 P1 N1 Fe1 -126.30(12) . . . . ?
N2_1 P1 N2_4 C1_4 -81.05(14) . . . . ?
N2_1 P1 N2_4 C5_4 57.92(16) . . . . ?
N2_1 P1 N2_5 C1_5 62.86(14) . . . . ?
N2_1 P1 N2_5 C5_5 -169.64(13) . . . . ?
N2_1 C1_1 C2_1 C3_1 -55.3(2) . . . . ?
C1_1 N2_1 C5_1 C4_1 -58.1(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 53.6(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 -53.6(2) . . . . ?
C3_1 C4_1 C5_1 N2_1 55.3(2) . . . . ?
C5_1 N2_1 C1_1 C2_1 58.1(2) . . . . ?
N2_2 P4 N13 Fe1 10.38(18) . . . . ?
N2_2 P4 N13 Fe2 -121.43(12) . . . . ?
N2_2 P4 N2_3 C1_3 51.38(16) . . . . ?
N2_2 P4 N2_3 C5_3 -126.84(14) . . . . ?
N2_2 P4 N2_22 C1_22 63.22(14) . . . . ?
N2_2 P4 N2_22 C5_22 -160.95(13) . . . . ?
N2_2 C1_2 C2_2 C3_2 -57.2(2) . . . . ?
C1_2 N2_2 C5_2 C4_2 -60.07(19) . . . . ?
C1_2 C2_2 C3_2 C4_2 53.0(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -52.5(2) . . . . ?
C3_2 C4_2 C5_2 N2_2 55.8(2) . . . . ?
C5_2 N2_2 C1_2 C2_2 60.94(19) . . . . ?
N2_3 P4 N13 Fe1 -112.91(15) . . . . ?
N2_3 P4 N13 Fe2 115.28(12) . . . . ?
N2_3 P4 N2_2 C1_2 -74.73(16) . . . . ?
N2_3 P4 N2_2 C5_2 74.75(14) . . . . ?
N2_3 P4 N2_22 C1_22 177.08(12) . . . . ?
N2_3 P4 N2_22 C5_22 -47.09(14) . . . . ?
N2_3 C1_3 C2_3 C3_3 -53.5(2) . . . . ?
C1_3 N2_3 C5_3 C4_3 -59.37(19) . . . . ?
C1_3 C2_3 C3_3 C4_3 52.8(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -54.7(2) . . . . ?
C3_3 C4_3 C5_3 N2_3 57.4(2) . . . . ?
C5_3 N2_3 C1_3 C2_3 57.3(2) . . . . ?
N2_4 P1 N1 Fe1 111.77(12) . . . . ?
N2_4 P1 N2_1 C1_1 121.22(15) . . . . ?
N2_4 P1 N2_1 C5_1 -66.75(18) . . . . ?
N2_4 P1 N2_5 C1_5 173.82(13) . . . . ?
N2_4 P1 N2_5 C5_5 -58.68(14) . . . . ?
N2_4 C1_4 C2_4 C3_4 -55.5(2) . . . . ?
C1_4 N2_4 C5_4 C4_4 -60.32(19) . . . . ?
C1_4 C2_4 C3_4 C4_4 54.0(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 -55.1(2) . . . . ?
C3_4 C4_4 C5_4 N2_4 57.9(2) . . . . ?
C5_4 N2_4 C1_4 C2_4 59.0(2) . . . . ?
N2_5 P1 N1 Fe1 -6.42(16) . . . . ?
N2_5 P1 N2_1 C1_1 -134.32(15) . . . . ?
N2_5 P1 N2_1 C5_1 37.71(18) . . . . ?
N2_5 P1 N2_4 C1_4 173.73(13) . . . . ?
N2_5 P1 N2_4 C5_4 -47.31(16) . . . . ?
N2_5 C1_5 C2_5 C3_5 -57.2(2) . . . . ?
C1_5 N2_5 C5_5 C4_5 -60.50(19) . . . . ?
C1_5 C2_5 C3_5 C4_5 53.8(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 -54.1(2) . . . . ?
C3_5 C4_5 C5_5 N2_5 58.0(2) . . . . ?
C5_5 N2_5 C1_5 C2_5 60.1(2) . . . . ?
N2_6 P2 N2_7 C1_7 178.91(13) . . . . ?
N2_6 P2 N2_7 C5_7 -39.59(16) . . . . ?
N2_6 P2 N2_24 C1_24 -82.93(17) . . . . ?
N2_6 P2 N2_24 C5_24 82.31(15) . . . . ?
N2_6 C1_6 C2_6 C3_6 -57.5(2) . . . . ?
C1_6 N2_6 C5_6 C4_6 -59.8(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 54.5(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 -53.4(3) . . . . ?
C3_6 C4_6 C5_6 N2_6 55.5(2) . . . . ?
C5_6 N2_6 C1_6 C2_6 60.8(2) . . . . ?
N2_7 P2 N2_6 C1_6 -71.49(17) . . . . ?
N2_7 P2 N2_6 C5_6 105.79(17) . . . . ?
N2_7 P2 N2_24 C1_24 27.60(17) . . . . ?
N2_7 P2 N2_24 C5_24 -167.16(14) . . . . ?
N2_7 C1_7 C2_7 C3_7 -56.8(2) . . . . ?
C1_7 N2_7 C5_7 C4_7 -61.26(19) . . . . ?
C1_7 C2_7 C3_7 C4_7 52.5(2) . . . . ?
C2_7 C3_7 C4_7 C5_7 -52.2(2) . . . . ?
C3_7 C4_7 C5_7 N2_7 55.9(2) . . . . ?
C5_7 N2_7 C1_7 C2_7 62.02(19) . . . . ?
N2_8 P3 N9 Fe2 177.43(19) . . . . ?
N2_8 P3 N2_9 C1_9 -136.09(14) . . . . ?
N2_8 P3 N2_9 C5_9 42.02(16) . . . . ?
N2_8 P3 N2_10 C1_10 -179.81(13) . . . . ?
N2_8 P3 N2_10 C5_10 -42.91(15) . . . . ?
N2_8 C1_8 C2_8 C3_8 -59.86(19) . . . . ?
C1_8 N2_8 C5_8 C4_8 -60.28(18) . . . . ?
C1_8 C2_8 C3_8 C4_8 53.9(2) . . . . ?
C2_8 C3_8 C4_8 C5_8 -51.5(2) . . . . ?
C3_8 C4_8 C5_8 N2_8 54.8(2) . . . . ?
C5_8 N2_8 C1_8 C2_8 62.98(18) . . . . ?
N2_9 P3 N9 Fe2 58.3(2) . . . . ?
N2_9 P3 N2_8 C1_8 51.60(14) . . . . ?
N2_9 P3 N2_8 C5_8 -174.28(13) . . . . ?
N2_9 P3 N2_10 C1_10 -74.04(14) . . . . ?
N2_9 P3 N2_10 C5_10 62.86(15) . . . . ?
N2_9 C1_9 C2_9 C3_9 -55.9(2) . . . . ?
C1_9 N2_9 C5_9 C4_9 -57.6(2) . . . . ?
C1_9 C2_9 C3_9 C4_9 53.6(2) . . . . ?
C2_9 C3_9 C4_9 C5_9 -52.8(2) . . . . ?
C3_9 C4_9 C5_9 N2_9 54.8(2) . . . . ?
C5_9 N2_9 C1_9 C2_9 58.0(2) . . . . ?
N2_10 P3 N9 Fe2 -66.0(2) . . . . ?
N2_10 P3 N2_8 C1_8 162.11(13) . . . . ?
N2_10 P3 N2_8 C5_8 -63.76(14) . . . . ?
N2_10 P3 N2_9 C1_9 119.42(14) . . . . ?
N2_10 P3 N2_9 C5_9 -62.47(16) . . . . ?
N2_10 C1_10 C2_10 C3_10 -54.6(2) . . . . ?
C1_10 N2_10 C5_10 C4_10 -59.66(19) . . . . ?
C1_10 C2_10 C3_10 C4_10 53.6(2) . . . . ?
C2_10 C3_10 C4_10 C5_10 -56.0(2) . . . . ?
C3_10 C4_10 C5_10 N2_10 59.63(19) . . . . ?
C5_10 N2_10 C1_10 C2_10 57.1(2) . . . . ?
N2_11 P5 N17 Fe3 -172.1(2) . . . . ?
N2_11 P5 N2_12 C1_12 147.53(15) . . . . ?
N2_11 P5 N2_12 C5_12 -59.38(19) . . . . ?
N2_11 P5 N2_14 C1_14 39.56(17) . . . . ?
N2_11 P5 N2_14 C5_14 179.05(14) . . . . ?
N2_11 C1_11 C2_11 C3_11 -54.6(2) . . . . ?
C1_11 N2_11 C5_11 C4_11 -63.3(2) . . . . ?
C1_11 C2_11 C3_11 C4_11 51.7(3) . . . . ?
C2_11 C3_11 C4_11 C5_11 -54.0(2) . . . . ?
C3_11 C4_11 C5_11 N2_11 60.2(2) . . . . ?
C5_11 N2_11 C1_11 C2_11 60.1(2) . . . . ?
N2_12 P5 N17 Fe3 -53.9(3) . . . . ?
N2_12 P5 N2_11 C1_11 178.68(14) . . . . ?
N2_12 P5 N2_11 C5_11 -47.64(16) . . . . ?
N2_12 P5 N2_14 C1_14 -65.79(17) . . . . ?
N2_12 P5 N2_14 C5_14 73.70(15) . . . . ?
N2_12 C1_12 C2_12 C3_12 -57.6(2) . . . . ?
C1_12 N2_12 C5_12 C4_12 -56.0(2) . . . . ?
C1_12 C2_12 C3_12 C4_12 55.1(3) . . . . ?
C2_12 C3_12 C4_12 C5_12 -53.5(3) . . . . ?
C3_12 C4_12 C5_12 N2_12 54.0(3) . . . . ?
C5_12 N2_12 C1_12 C2_12 57.9(2) . . . . ?
N2_13 P8 N2_21 C1_21 160.43(14) . . . . ?
N2_13 P8 N2_21 C5_21 -48.78(16) . . . . ?
N2_13 P8 N2_23 C1_23 46.15(15) . . . . ?
N2_13 P8 N2_23 C5_23 -173.81(12) . . . . ?
N2_13 C1_13 C2_13 C3_13 -56.38(19) . . . . ?
C1_13 N2_13 C5_13 C4_13 -62.43(18) . . . . ?
C1_13 C2_13 C3_13 C4_13 52.1(2) . . . . ?
C2_13 C3_13 C4_13 C5_13 -52.2(2) . . . . ?
C3_13 C4_13 C5_13 N2_13 57.26(19) . . . . ?
C5_13 N2_13 C1_13 C2_13 61.72(17) . . . . ?
N2_14 P5 N17 Fe3 71.3(2) . . . . ?
N2_14 P5 N2_11 C1_11 67.46(15) . . . . ?
N2_14 P5 N2_11 C5_11 -158.86(14) . . . . ?
N2_14 P5 N2_12 C1_12 -107.94(16) . . . . ?
N2_14 P5 N2_12 C5_12 45.15(19) . . . . ?
N2_14 C1_14 C2_14 C3_14 -59.6(2) . . . . ?
C1_14 N2_14 C5_14 C4_14 -56.8(2) . . . . ?
C1_14 C2_14 C3_14 C4_14 56.3(2) . . . . ?
C2_14 C3_14 C4_14 C5_14 -53.4(2) . . . . ?
C3_14 C4_14 C5_14 N2_14 54.0(2) . . . . ?
C5_14 N2_14 C1_14 C2_14 59.4(2) . . . . ?
N2_15 P6 N2_20 C1_20 168.24(14) . . . . ?
N2_15 P6 N2_20 C5_20 -30.14(18) . . . . ?
N2_15 P6 N2_25 C1_25 -112.76(18) . . . . ?
N2_15 P6 N2_25 C5_25 69.76(19) . . . . ?
N2_15 C1_15 C2_15 C3_15 -55.4(2) . . . . ?
C1_15 N2_15 C5_15 C4_15 -63.34(18) . . . . ?
C1_15 C2_15 C3_15 C4_15 51.5(2) . . . . ?
C2_15 C3_15 C4_15 C5_15 -52.6(2) . . . . ?
C3_15 C4_15 C5_15 N2_15 57.8(2) . . . . ?
C5_15 N2_15 C1_15 C2_15 62.01(19) . . . . ?
N2_16 P7 N25 Fe4 7.9(2) . . . . ?
N2_16 P7 N2_18 C1_18 50.6(2) . . . . ?
N2_16 P7 N2_18 C5_18 -169.97(19) . . . . ?
N2_16 P7 N2_19 C1_19 -40.6(2) . . . . ?
N2_16 P7 N2_19 C5_19 126.2(2) . . . . ?
N2_16 C1_16 C2_16 C3_16 -58.9(3) . . . . ?
C1_16 N2_16 C5_16 C4_16 -65.7(3) . . . . ?
C1_16 C2_16 C3_16 C4_16 52.6(4) . . . . ?
C2_16 C3_16 C4_16 C5_16 -52.2(3) . . . . ?
C3_16 C4_16 C5_16 N2_16 58.4(3) . . . . ?
C5_16 N2_16 C1_16 C2_16 65.9(3) . . . . ?
N2_17 P7 N25 Fe4 7.9(2) . . . . ?
N2_17 P7 N2_18 C1_18 48.3(2) . . . . ?
N2_17 P7 N2_18 C5_18 -172.33(19) . . . . ?
N2_17 P7 N2_19 C1_19 -38.2(2) . . . . ?
N2_17 P7 N2_19 C5_19 128.64(19) . . . . ?
N2_17 C1_17 C2_17 C3_17 -58.4(3) . . . . ?
C1_17 N2_17 C5_17 C4_17 -61.0(4) . . . . ?
C1_17 C2_17 C3_17 C4_17 54.4(3) . . . . ?
C2_17 C3_17 C4_17 C5_17 -54.4(3) . . . . ?
C3_17 C4_17 C5_17 N2_17 58.4(3) . . . . ?
C5_17 N2_17 C1_17 C2_17 61.2(3) . . . . ?
N2_18 P7 N25 Fe4 -110.95(16) . . . . ?
N2_18 P7 N2_16 C1_16 59.6(3) . . . . ?
N2_18 P7 N2_16 C5_16 -178.2(2) . . . . ?
N2_18 P7 N2_17 C1_17 -156.3(3) . . . . ?
N2_18 P7 N2_17 C5_17 37.5(3) . . . . ?
N2_18 P7 N2_19 C1_19 65.77(18) . . . . ?
N2_18 P7 N2_19 C5_19 -127.36(15) . . . . ?
N2_18 C1_18 C2_18 C3_18 -57.6(2) . . . . ?
C1_18 N2_18 C5_18 C4_18 -59.2(2) . . . . ?
C1_18 C2_18 C3_18 C4_18 54.5(2) . . . . ?
C2_18 C3_18 C4_18 C5_18 -53.8(2) . . . . ?
C3_18 C4_18 C5_18 N2_18 56.3(2) . . . . ?
C5_18 N2_18 C1_18 C2_18 59.8(2) . . . . ?
N2_19 P7 N25 Fe4 127.74(14) . . . . ?
N2_19 P7 N2_16 C1_16 171.6(2) . . . . ?
N2_19 P7 N2_16 C5_16 -66.3(2) . . . . ?
N2_19 P7 N2_17 C1_17 -45.2(3) . . . . ?
N2_19 P7 N2_17 C5_17 148.6(3) . . . . ?
N2_19 P7 N2_18 C1_18 -56.57(16) . . . . ?
N2_19 P7 N2_18 C5_18 82.83(15) . . . . ?
N2_19 C1_19 C2_19 C3_19 -55.1(2) . . . . ?
C1_19 N2_19 C5_19 C4_19 -58.7(2) . . . . ?
C1_19 C2_19 C3_19 C4_19 53.9(2) . . . . ?
C2_19 C3_19 C4_19 C5_19 -54.7(2) . . . . ?
C3_19 C4_19 C5_19 N2_19 56.3(2) . . . . ?
C5_19 N2_19 C1_19 C2_19 58.4(2) . . . . ?
N2_20 P6 N2_15 C1_15 157.59(14) . . . . ?
N2_20 P6 N2_15 C5_15 -63.93(14) . . . . ?
N2_20 P6 N2_25 C1_25 140.33(17) . . . . ?
N2_20 P6 N2_25 C5_25 -37.1(2) . . . . ?
N2_20 C1_20 C2_20 C3_20 -55.2(2) . . . . ?
C1_20 N2_20 C5_20 C4_20 -60.2(2) . . . . ?
C1_20 C2_20 C3_20 C4_20 53.4(2) . . . . ?
C2_20 C3_20 C4_20 C5_20 -54.7(2) . . . . ?
C3_20 C4_20 C5_20 N2_20 57.8(2) . . . . ?
C5_20 N2_20 C1_20 C2_20 59.0(2) . . . . ?
N2_21 P8 N2_13 C1_13 166.78(12) . . . . ?
N2_21 P8 N2_13 C5_13 -56.74(14) . . . . ?
N2_21 P8 N2_23 C1_23 -61.05(15) . . . . ?
N2_21 P8 N2_23 C5_23 78.99(13) . . . . ?
N2_21 C1_21 C2_21 C3_21 -55.9(2) . . . . ?
C1_21 N2_21 C5_21 C4_21 -59.65(19) . . . . ?
C1_21 C2_21 C3_21 C4_21 53.8(2) . . . . ?
C2_21 C3_21 C4_21 C5_21 -54.0(2) . . . . ?
C3_21 C4_21 C5_21 N2_21 56.9(2) . . . . ?
C5_21 N2_21 C1_21 C2_21 59.03(19) . . . . ?
N2_22 P4 N13 Fe1 127.40(13) . . . . ?
N2_22 P4 N13 Fe2 -4.41(16) . . . . ?
N2_22 P4 N2_2 C1_2 35.12(17) . . . . ?
N2_22 P4 N2_2 C5_2 -175.40(13) . . . . ?
N2_22 P4 N2_3 C1_3 -55.84(16) . . . . ?
N2_22 P4 N2_3 C5_3 125.94(14) . . . . ?
N2_22 C1_22 C2_22 C3_22 -56.7(2) . . . . ?
C1_22 N2_22 C5_22 C4_22 -61.68(17) . . . . ?
C1_22 C2_22 C3_22 C4_22 52.3(2) . . . . ?
C2_22 C3_22 C4_22 C5_22 -53.0(2) . . . . ?
C3_22 C4_22 C5_22 N2_22 57.31(19) . . . . ?
C5_22 N2_22 C1_22 C2_22 61.87(18) . . . . ?
N2_23 P8 N2_13 C1_13 51.65(14) . . . . ?
N2_23 P8 N2_13 C5_13 -171.86(13) . . . . ?
N2_23 P8 N2_21 C1_21 -91.23(15) . . . . ?
N2_23 P8 N2_21 C5_21 59.56(16) . . . . ?
N2_23 C1_23 C2_23 C3_23 -57.99(19) . . . . ?
C1_23 N2_23 C5_23 C4_23 -59.76(18) . . . . ?
C1_23 C2_23 C3_23 C4_23 54.2(2) . . . . ?
C2_23 C3_23 C4_23 C5_23 -52.6(2) . . . . ?
C3_23 C4_23 C5_23 N2_23 55.3(2) . . . . ?
C5_23 N2_23 C1_23 C2_23 60.84(18) . . . . ?
N2_24 P2 N2_6 C1_6 35.62(18) . . . . ?
N2_24 P2 N2_6 C5_6 -147.10(16) . . . . ?
N2_24 P2 N2_7 C1_7 66.20(14) . . . . ?
N2_24 P2 N2_7 C5_7 -152.30(14) . . . . ?
N2_24 C1_24 C2_24 C3_24 -56.9(2) . . . . ?
C1_24 N2_24 C5_24 C4_24 -59.0(2) . . . . ?
C1_24 C2_24 C3_24 C4_24 54.2(2) . . . . ?
C2_24 C3_24 C4_24 C5_24 -53.5(2) . . . . ?
C3_24 C4_24 C5_24 N2_24 55.3(2) . . . . ?
C5_24 N2_24 C1_24 C2_24 60.0(2) . . . . ?
N2_25 P6 N2_15 C1_15 45.04(15) . . . . ?
N2_25 P6 N2_15 C5_15 -176.48(12) . . . . ?
N2_25 P6 N2_20 C1_20 -82.13(16) . . . . ?
N2_25 P6 N2_20 C5_20 79.49(18) . . . . ?
N2_25 C1_25 C2_25 C3_25 -56.0(3) . . . . ?
C1_25 N2_25 C5_25 C4_25 -60.7(2) . . . . ?
C1_25 C2_25 C3_25 C4_25 53.3(3) . . . . ?
C2_25 C3_25 C4_25 C5_25 -53.5(3) . . . . ?
C3_25 C4_25 C5_25 N2_25 56.7(3) . . . . ?
C5_25 N2_25 C1_25 C2_25 60.2(2) . . . . ?

