#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/84/4338435.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4338435
loop_
_publ_author_name
'Kuppuswamy, Subramaniam'
'Powers, Tamara M.'
'Johnson, Bruce M.'
'Brozek, Carl K.'
'Krogman, Jeremy P.'
'Bezpalko, Mark W.'
'Berben, Louise A.'
'Keith, Jason M.'
'Foxman, Bruce M.'
'Thomas, Christine M.'
_publ_section_title
;
 One-electron oxidation chemistry and subsequent reactivity of diiron
 imido complexes.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5429
_journal_page_last               5437
_journal_paper_doi               10.1021/ic403039x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C61 H84 F1 Fe2 N5 O1.50 P3'
_chemical_formula_sum            'C61 H84 F Fe2 N5 O1.5 P3'
_chemical_formula_weight         1134.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             12-07-13
_audit_creation_method           CRYSTALS_ver_14.41
_cell_angle_alpha                90
_cell_angle_beta                 106.622(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.772(3)
_cell_length_b                   12.7172(13)
_cell_length_c                   41.521(5)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    120
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     12028(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.128
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            47463
_diffrn_reflns_theta_full        24.789
_diffrn_reflns_theta_max         24.789
_diffrn_reflns_theta_min         1.024
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.0010544
_refine_ls_shift/su_mean         0.0000321
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +21.78P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0987
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0987
_reflns_limit_h_max              26
_reflns_limit_h_min              -28
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                6449
_reflns_number_total             10274
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.14
_oxford_diffrn_Wilson_scale      909.29
_oxford_refine_ls_r_factor_ref   0.1042
_oxford_refine_ls_scale          0.033911(2)
_oxford_reflns_number_all        10274
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'SK_529_0ma in C2/c'
_cod_data_source_file            ic403039x_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4338432--4338435.cif.'
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C61 H84 F1 Fe2 N5 O1.50 P3'
_cod_database_code               4338435
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instructions_details_constraints
;
BLOCK 
CONT SCALE 
CONT FE   (    1 ,X'S,U'S)  UNTIL O    (    1 ) 
CONT O    (    2 ,X'S,U[ISO])  UNTIL O    (   20 ) 
CONT N    (    1 ,X'S,U'S)  UNTIL C    (   57 ) 
CONT C    (   58 ,X'S,U[ISO])  UNTIL C    (  610 ) 
SUMFIX PART(1001, OCC) AND PART(1002, OCC) 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) H   (  23,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) H   (  33,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) H   ( 483,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) H   ( 533,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) H   ( 563,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) H   ( 583,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) H   ( 612,X'S) H   ( 613,X'S) 
RIDE C   ( 580,X'S) H   (5801,X'S) H   (5802,X'S) H   (5803,X'S) 
RIDE C   ( 590,X'S) H   (5901,X'S) H   (5902,X'S) 
RIDE C   ( 600,X'S) H   (6001,X'S) H   (6002,X'S) 
RIDE C   ( 610,X'S) H   (6101,X'S) H   (6102,X'S) H   (6103,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_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 0.39071(2) 0.50240(4) 0.385793(13) 0.0153 1.0000 Uani . . . . .
Fe2 Fe 0.35456(2) 0.74902(4) 0.368108(13) 0.0136 1.0000 Uani . . . . .
P1 P 0.45131(4) 0.70277(8) 0.37975(2) 0.0150 1.0000 Uani . . . . .
P2 P 0.32133(4) 0.62524(8) 0.32760(2) 0.0153 1.0000 Uani . . . . .
P3 P 0.33016(4) 0.67550(8) 0.41227(2) 0.0148 1.0000 Uani . . . . .
F1 F 0.41085(9) 0.36387(15) 0.39402(5) 0.0253 1.0000 Uani . . . . .
O1 O 0.0000 0.7306(3) 0.2500 0.0513 1.0000 Uani S T . . .
O2 O 0.7090(4) 0.5639(8) 0.4344(2) 0.085(3) 0.600(11) Uiso . . P 1 1
O20 O 0.7287(5) 0.6195(8) 0.4466(3) 0.051(3) 0.400(11) Uiso . . P 1 2
N1 N 0.46301(13) 0.5750(2) 0.38438(7) 0.0149 1.0000 Uani . . . . .
N2 N 0.33538(12) 0.5030(2) 0.34094(7) 0.0146 1.0000 Uani . . . . .
N3 N 0.35816(13) 0.5548(2) 0.42098(7) 0.0152 1.0000 Uani . . . . .
N4 N 0.24782(15) 0.8761(3) 0.33415(8) 0.0255 1.0000 Uani . . . . .
N5 N 0.39636(15) 0.9626(3) 0.39533(8) 0.0233 1.0000 Uani . . . . .
C1 C 0.52223(16) 0.5275(3) 0.39169(9) 0.0205 1.0000 Uani . . . . .
C2 C 0.52821(19) 0.4685(3) 0.36085(10) 0.0337 1.0000 Uani . . . . .
C3 C 0.53576(18) 0.4534(3) 0.42199(10) 0.0290 1.0000 Uani . . . . .
C4 C 0.48274(16) 0.7653(3) 0.34825(9) 0.0172 1.0000 Uani . . . . .
C5 C 0.45119(18) 0.8429(3) 0.32776(9) 0.0232 1.0000 Uani . . . . .
C6 C 0.4761(2) 0.9024(3) 0.30719(10) 0.0298 1.0000 Uani . . . . .
C7 C 0.53280(19) 0.8845(3) 0.30681(10) 0.0295 1.0000 Uani . . . . .
C8 C 0.56536(19) 0.8071(3) 0.32705(10) 0.0298 1.0000 Uani . . . . .
C9 C 0.54029(17) 0.7468(3) 0.34741(9) 0.0262 1.0000 Uani . . . . .
C10 C 0.50353(16) 0.7606(3) 0.41739(9) 0.0156 1.0000 Uani . . . . .
C11 C 0.53626(17) 0.8519(3) 0.41718(10) 0.0214 1.0000 Uani . . . . .
C12 C 0.57514(18) 0.8896(3) 0.44653(10) 0.0288 1.0000 Uani . . . . .
C13 C 0.58155(19) 0.8381(3) 0.47643(10) 0.0306 1.0000 Uani . . . . .
C14 C 0.54900(18) 0.7490(3) 0.47741(10) 0.0268 1.0000 Uani . . . . .
C15 C 0.51067(17) 0.7101(3) 0.44811(9) 0.0238 1.0000 Uani . . . . .
C16 C 0.30690(17) 0.4113(3) 0.32030(10) 0.0206 1.0000 Uani . . . . .
C17 C 0.26350(18) 0.3599(3) 0.33601(11) 0.0346 1.0000 Uani . . . . .
C18 C 0.35177(19) 0.3316(3) 0.31564(10) 0.0300 1.0000 Uani . . . . .
C19 C 0.35648(16) 0.6487(3) 0.29429(9) 0.0164 1.0000 Uani . . . . .
C20 C 0.34074(17) 0.7324(3) 0.27139(9) 0.0208 1.0000 Uani . . . . .
C21 C 0.37188(17) 0.7526(3) 0.24871(9) 0.0259 1.0000 Uani . . . . .
C22 C 0.41920(19) 0.6907(3) 0.24810(10) 0.0281 1.0000 Uani . . . . .
C23 C 0.43630(17) 0.6088(3) 0.27059(10) 0.0234 1.0000 Uani . . . . .
C24 C 0.40455(17) 0.5881(3) 0.29334(9) 0.0208 1.0000 Uani . . . . .
C25 C 0.24377(16) 0.6240(3) 0.30268(9) 0.0150 1.0000 Uani . . . . .
C26 C 0.20024(17) 0.6327(3) 0.31949(10) 0.0229 1.0000 Uani . . . . .
C27 C 0.14171(18) 0.6176(3) 0.30269(10) 0.0315 1.0000 Uani . . . . .
C28 C 0.12400(18) 0.5942(3) 0.26877(10) 0.0277 1.0000 Uani . . . . .
C29 C 0.16609(18) 0.5861(3) 0.25176(10) 0.0290 1.0000 Uani . . . . .
C30 C 0.22494(17) 0.6001(3) 0.26855(9) 0.0210 1.0000 Uani . . . . .
C31 C 0.35642(16) 0.4992(3) 0.45215(8) 0.0183 1.0000 Uani . . . . .
C32 C 0.34247(19) 0.3825(3) 0.44612(10) 0.0273 1.0000 Uani . . . . .
C33 C 0.41387(17) 0.5129(3) 0.47962(9) 0.0248 1.0000 Uani . . . . .
C34 C 0.34853(16) 0.7453(3) 0.45313(9) 0.0170 1.0000 Uani . . . . .
C35 C 0.39734(17) 0.8094(3) 0.46289(9) 0.0202 1.0000 Uani . . . . .
C36 C 0.41690(19) 0.8505(3) 0.49544(10) 0.0277 1.0000 Uani . . . . .
C37 C 0.3872(2) 0.8261(3) 0.51848(10) 0.0317 1.0000 Uani . . . . .
C38 C 0.33761(19) 0.7653(3) 0.50924(10) 0.0279 1.0000 Uani . . . . .
C39 C 0.31778(17) 0.7260(3) 0.47694(9) 0.0193 1.0000 Uani . . . . .
C40 C 0.25087(17) 0.6624(3) 0.40646(9) 0.0188 1.0000 Uani . . . . .
C41 C 0.21644(17) 0.7522(3) 0.40473(9) 0.0261 1.0000 Uani . . . . .
C42 C 0.15569(19) 0.7437(4) 0.39809(10) 0.0382 1.0000 Uani . . . . .
C43 C 0.1291(2) 0.6455(5) 0.39305(11) 0.0436 1.0000 Uani . . . . .
C44 C 0.16227(19) 0.5580(4) 0.39490(10) 0.0365 1.0000 Uani . . . . .
C45 C 0.22285(17) 0.5656(3) 0.40149(9) 0.0245 1.0000 Uani . . . . .
C46 C 0.28752(18) 0.8222(3) 0.34767(9) 0.0177 1.0000 Uani . . . . .
C47 C 0.20205(18) 0.9420(3) 0.31261(10) 0.0272 1.0000 Uani . . . . .
C48 C 0.2254(2) 1.0540(3) 0.31375(12) 0.0441 1.0000 Uani . . . . .
C49 C 0.1495(2) 0.9360(4) 0.32577(14) 0.0619 1.0000 Uani . . . . .
C50 C 0.1885(2) 0.8987(4) 0.27690(11) 0.0506 1.0000 Uani . . . . .
C51 C 0.38160(16) 0.8779(3) 0.38643(9) 0.0178 1.0000 Uani . . . . .
C52 C 0.40798(18) 1.0735(3) 0.40213(10) 0.0233 1.0000 Uani . . . . .
C53 C 0.4436(2) 1.1135(3) 0.37966(13) 0.0525 1.0000 Uani . . . . .
C54 C 0.4437(2) 1.0849(4) 0.43888(11) 0.0557 1.0000 Uani . . . . .
C55 C 0.3502(2) 1.1304(3) 0.39489(13) 0.0462 1.0000 Uani . . . . .
C56 C -0.0104(2) 0.7190(4) 0.30498(14) 0.0602 1.0000 Uani . . . . .
C57 C -0.0058(3) 0.7865(4) 0.27722(14) 0.0626 1.0000 Uani . . . . .
C58 C 0.6934(6) 0.7300(11) 0.4052(4) 0.082(5) 0.600(11) Uiso . . P 1 1
C59 C 0.6897(6) 0.6582(11) 0.4333(3) 0.070(4) 0.600(11) Uiso . . P 1 1
C60 C 0.7131(5) 0.5111(9) 0.4668(3) 0.076(4) 0.600(11) Uiso . . P 1 1
C61 C 0.7654(4) 0.5331(8) 0.4977(3) 0.058(3) 0.600(11) Uiso . . P 1 1
C580 C 0.6931(7) 0.7079(13) 0.3950(4) 0.044(4) 0.400(11) Uiso . . P 1 2
C590 C 0.6901(7) 0.7023(15) 0.4299(4) 0.055(5) 0.400(11) Uiso . . P 1 2
C600 C 0.7275(9) 0.5983(17) 0.4777(5) 0.101(7) 0.400(11) Uiso . . P 1 2
C610 C 0.7615(8) 0.5033(14) 0.4835(5) 0.074(5) 0.400(11) Uiso . . P 1 2
H11 H 0.5520 0.5848 0.3973 0.0244 1.0000 Uiso R . . . .
H21 H 0.5222 0.5177 0.3423 0.0503 1.0000 Uiso R . . . .
H22 H 0.5666 0.4383 0.3658 0.0506 1.0000 Uiso R . . . .
H23 H 0.4992 0.4129 0.3554 0.0507 1.0000 Uiso R . . . .
H31 H 0.5098 0.3946 0.4174 0.0440 1.0000 Uiso R . . . .
H32 H 0.5756 0.4283 0.4265 0.0436 1.0000 Uiso R . . . .
H33 H 0.5317 0.4893 0.4412 0.0436 1.0000 Uiso R . . . .
H51 H 0.4128 0.8561 0.3283 0.0273 1.0000 Uiso R . . . .
H61 H 0.4533 0.9534 0.2933 0.0357 1.0000 Uiso R . . . .
H71 H 0.5497 0.9260 0.2933 0.0350 1.0000 Uiso R . . . .
H81 H 0.6041 0.7933 0.3270 0.0355 1.0000 Uiso R . . . .
H91 H 0.5622 0.6942 0.3611 0.0320 1.0000 Uiso R . . . .
H111 H 0.5325 0.8874 0.3971 0.0259 1.0000 Uiso R . . . .
H121 H 0.5975 0.9493 0.4455 0.0352 1.0000 Uiso R . . . .
H131 H 0.6071 0.8642 0.4963 0.0365 1.0000 Uiso R . . . .
H141 H 0.5526 0.7144 0.4975 0.0320 1.0000 Uiso R . . . .
H151 H 0.4883 0.6514 0.4493 0.0280 1.0000 Uiso R . . . .
H161 H 0.2848 0.4367 0.2981 0.0253 1.0000 Uiso R . . . .
H171 H 0.2435 0.3019 0.3222 0.0519 1.0000 Uiso R . . . .
H172 H 0.2841 0.3318 0.3578 0.0517 1.0000 Uiso R . . . .
H173 H 0.2341 0.4096 0.3387 0.0520 1.0000 Uiso R . . . .
H181 H 0.3774 0.3637 0.3043 0.0449 1.0000 Uiso R . . . .
H182 H 0.3748 0.3070 0.3371 0.0447 1.0000 Uiso R . . . .
H183 H 0.3320 0.2717 0.3027 0.0451 1.0000 Uiso R . . . .
H201 H 0.3085 0.7747 0.2715 0.0244 1.0000 Uiso R . . . .
H211 H 0.3612 0.8102 0.2338 0.0310 1.0000 Uiso R . . . .
H221 H 0.4401 0.7049 0.2327 0.0341 1.0000 Uiso R . . . .
H231 H 0.4679 0.5670 0.2703 0.0274 1.0000 Uiso R . . . .
H241 H 0.4161 0.5335 0.3085 0.0248 1.0000 Uiso R . . . .
H261 H 0.2114 0.6497 0.3419 0.0279 1.0000 Uiso R . . . .
H271 H 0.1138 0.6238 0.3145 0.0380 1.0000 Uiso R . . . .
H281 H 0.0846 0.5861 0.2577 0.0333 1.0000 Uiso R . . . .
H291 H 0.1545 0.5708 0.2287 0.0350 1.0000 Uiso R . . . .
H301 H 0.2524 0.5931 0.2571 0.0256 1.0000 Uiso R . . . .
H311 H 0.3239 0.5305 0.4595 0.0214 1.0000 Uiso R . . . .
H321 H 0.3744 0.3456 0.4403 0.0413 1.0000 Uiso R . . . .
H322 H 0.3362 0.3503 0.4663 0.0404 1.0000 Uiso R . . . .
H323 H 0.3070 0.3739 0.4280 0.0406 1.0000 Uiso R . . . .
H331 H 0.4214 0.5869 0.4851 0.0367 1.0000 Uiso R . . . .
H332 H 0.4114 0.4765 0.4992 0.0364 1.0000 Uiso R . . . .
H333 H 0.4460 0.4838 0.4725 0.0375 1.0000 Uiso R . . . .
H351 H 0.4178 0.8252 0.4474 0.0248 1.0000 Uiso R . . . .
H361 H 0.4497 0.8939 0.5013 0.0328 1.0000 Uiso R . . . .
H371 H 0.4006 0.8523 0.5404 0.0376 1.0000 Uiso R . . . .
H381 H 0.3170 0.7497 0.5247 0.0337 1.0000 Uiso R . . . .
H391 H 0.2837 0.6864 0.4709 0.0226 1.0000 Uiso R . . . .
H411 H 0.2337 0.8177 0.4078 0.0304 1.0000 Uiso R . . . .
H421 H 0.1336 0.8042 0.3970 0.0458 1.0000 Uiso R . . . .
H431 H 0.0887 0.6396 0.3883 0.0522 1.0000 Uiso R . . . .
H441 H 0.1444 0.4915 0.3912 0.0440 1.0000 Uiso R . . . .
H451 H 0.2454 0.5055 0.4026 0.0294 1.0000 Uiso R . . . .
H481 H 0.2603 1.0544 0.3059 0.0651 1.0000 Uiso R . . . .
H482 H 0.1953 1.0986 0.2996 0.0651 1.0000 Uiso R . . . .
H483 H 0.2350 1.0791 0.3369 0.0653 1.0000 Uiso R . . . .
H491 H 0.1193 0.9827 0.3119 0.0919 1.0000 Uiso R . . . .
H492 H 0.1611 0.9596 0.3492 0.0924 1.0000 Uiso R . . . .
H493 H 0.1344 0.8637 0.3231 0.0921 1.0000 Uiso R . . . .
H501 H 0.2245 0.9008 0.2698 0.0760 1.0000 Uiso R . . . .
H502 H 0.1585 0.9427 0.2621 0.0756 1.0000 Uiso R . . . .
H503 H 0.1732 0.8267 0.2762 0.0760 1.0000 Uiso R . . . .
H531 H 0.4229 1.1020 0.3565 0.0792 1.0000 Uiso R . . . .
H532 H 0.4509 1.1875 0.3834 0.0785 1.0000 Uiso R . . . .
H533 H 0.4808 1.0767 0.3848 0.0788 1.0000 Uiso R . . . .
H541 H 0.4526 1.1580 0.4435 0.0827 1.0000 Uiso R . . . .
H542 H 0.4796 1.0457 0.4426 0.0830 1.0000 Uiso R . . . .
H543 H 0.4214 1.0584 0.4534 0.0831 1.0000 Uiso R . . . .
H551 H 0.3568 1.2051 0.3977 0.0687 1.0000 Uiso R . . . .
H552 H 0.3275 1.1164 0.3720 0.0688 1.0000 Uiso R . . . .
H553 H 0.3293 1.1069 0.4102 0.0688 1.0000 Uiso R . . . .
H561 H 0.0181 0.6639 0.3093 0.0900 1.0000 Uiso R . . . .
H562 H -0.0069 0.7591 0.3249 0.0900 1.0000 Uiso R . . . .
H563 H -0.0486 0.6875 0.2982 0.0903 1.0000 Uiso R . . . .
H571 H 0.0286 0.8301 0.2851 0.0756 1.0000 Uiso R . . . .
H572 H -0.0399 0.8310 0.2703 0.0755 1.0000 Uiso R . . . .
H581 H 0.6778 0.7981 0.4081 0.1208 0.600(11) Uiso R . P 1 1
H582 H 0.6701 0.6991 0.3843 0.1211 0.600(11) Uiso R . P 1 1
H583 H 0.7335 0.7376 0.4043 0.1210 0.600(11) Uiso R . P 1 1
H591 H 0.7132 0.6918 0.4537 0.0830 0.600(11) Uiso R . P 1 1
H592 H 0.6492 0.6556 0.4338 0.0833 0.600(11) Uiso R . P 1 1
H601 H 0.7138 0.4361 0.4625 0.0902 0.600(11) Uiso R . P 1 1
H602 H 0.6774 0.5302 0.4728 0.0899 0.600(11) Uiso R . P 1 1
H611 H 0.7657 0.6051 0.5043 0.0852 0.600(11) Uiso R . P 1 1
H612 H 0.7634 0.4895 0.5162 0.0849 0.600(11) Uiso R . P 1 1
H613 H 0.8011 0.5181 0.4920 0.0851 0.600(11) Uiso R . P 1 1
H5801 H 0.6749 0.6463 0.3828 0.0679 0.400(11) Uiso R . P 1 2
H5802 H 0.7336 0.7120 0.3949 0.0679 0.400(11) Uiso R . P 1 2
H5803 H 0.6725 0.7695 0.3844 0.0680 0.400(11) Uiso R . P 1 2
H5901 H 0.7029 0.7684 0.4413 0.0669 0.400(11) Uiso R . P 1 2
H5902 H 0.6502 0.6875 0.4302 0.0671 0.400(11) Uiso R . P 1 2
H6001 H 0.7461 0.6543 0.4932 0.1251 0.400(11) Uiso R . P 1 2
H6002 H 0.6875 0.5866 0.4786 0.1250 0.400(11) Uiso R . P 1 2
H6101 H 0.7926 0.5088 0.4731 0.1070 0.400(11) Uiso R . P 1 2
H6102 H 0.7774 0.4928 0.5074 0.1070 0.400(11) Uiso R . P 1 2
H6103 H 0.7373 0.4449 0.4739 0.1070 0.400(11) Uiso R . P 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P1 . Fe1 P2 69.40(3) yes
P1 . Fe1 P3 72.39(3) yes
P2 . Fe1 P3 72.42(3) yes
P1 . Fe1 F1 137.13(7) yes
P2 . Fe1 F1 135.76(7) yes
P3 . Fe1 F1 139.74(7) yes
P1 . Fe1 N1 31.40(8) yes
P2 . Fe1 N1 90.90(9) yes
P3 . Fe1 N1 100.45(9) yes
F1 . Fe1 N1 105.83(11) yes
P1 . Fe1 N2 97.29(9) yes
P2 . Fe1 N2 31.73(9) yes
P3 . Fe1 N2 94.81(9) yes
F1 . Fe1 N2 104.54(11) yes
N1 . Fe1 N2 109.05(12) yes
P1 . Fe1 N3 94.34(9) yes
P2 . Fe1 N3 100.56(9) yes
P3 . Fe1 N3 31.09(8) yes
F1 . Fe1 N3 109.07(11) yes
N1 . Fe1 N3 113.47(12) yes
N2 . Fe1 N3 114.17(12) yes
P1 . Fe2 P2 95.39(4) yes
P1 . Fe2 P3 101.34(4) yes
P2 . Fe2 P3 101.36(4) yes
P1 . Fe2 C46 156.61(12) yes
P2 . Fe2 C46 86.36(12) yes
P3 . Fe2 C46 101.16(12) yes
P1 . Fe2 C51 86.02(12) yes
P2 . Fe2 C51 157.98(12) yes
P3 . Fe2 C51 99.89(12) yes
C46 . Fe2 C51 83.92(16) yes
Fe2 . P1 Fe1 75.88(3) yes
Fe2 . P1 N1 113.79(11) yes
Fe2 . P1 C4 108.86(12) yes
Fe1 . P1 C4 136.68(12) yes
N1 . P1 C4 114.49(16) yes
Fe2 . P1 C10 117.90(12) yes
Fe1 . P1 C10 119.63(12) yes
N1 . P1 C10 104.09(16) yes
C4 . P1 C10 96.70(16) yes
Fe2 . P2 Fe1 76.49(3) yes
Fe2 . P2 N2 114.15(11) yes
Fe2 . P2 C19 107.98(12) yes
Fe1 . P2 C19 115.77(13) yes
N2 . P2 C19 108.28(16) yes
Fe2 . P2 C25 120.18(12) yes
Fe1 . P2 C25 133.75(12) yes
N2 . P2 C25 104.75(15) yes
C19 . P2 C25 100.20(16) yes
Fe2 . P3 Fe1 75.35(3) yes
Fe2 . P3 N3 111.96(11) yes
Fe2 . P3 C34 119.56(12) yes
Fe1 . P3 C34 132.36(12) yes
N3 . P3 C34 105.49(16) yes
Fe2 . P3 C40 114.80(12) yes
Fe1 . P3 C40 117.77(13) yes
N3 . P3 C40 105.97(17) yes
C34 . P3 C40 97.35(17) yes
C57 5_555 O1 C57 117.7(6) yes
C59 . O2 C60 112.6(9) yes
C590 . O20 C600 115.5(13) yes
Fe1 . N1 P1 110.24(15) yes
Fe1 . N1 C1 126.2(2) yes
P1 . N1 C1 122.9(2) yes
Fe1 . N2 P2 109.92(15) yes
Fe1 . N2 C16 128.2(2) yes
P2 . N2 C16 121.9(2) yes
P3 . N3 Fe1 111.71(15) yes
P3 . N3 C31 121.1(2) yes
Fe1 . N3 C31 127.2(2) yes
C46 . N4 C47 170.7(4) yes
C51 . N5 C52 171.5(4) yes
N1 . C1 C2 109.9(3) yes
N1 . C1 C3 112.5(3) yes
C2 . C1 C3 109.8(3) yes
N1 . C1 H11 108.7 no
C2 . C1 H11 109.0 no
C3 . C1 H11 106.8 no
C1 . C2 H21 108.7 no
C1 . C2 H22 109.3 no
H21 . C2 H22 110.1 no
C1 . C2 H23 108.9 no
H21 . C2 H23 110.6 no
H22 . C2 H23 109.3 no
C1 . C3 H31 110.3 no
C1 . C3 H32 109.2 no
H31 . C3 H32 108.8 no
C1 . C3 H33 110.4 no
H31 . C3 H33 109.2 no
H32 . C3 H33 109.0 no
P1 . C4 C5 118.9(3) yes
P1 . C4 C9 122.6(3) yes
C5 . C4 C9 118.0(4) yes
C4 . C5 C6 121.1(4) yes
C4 . C5 H51 118.5 no
C6 . C5 H51 120.5 no
C5 . C6 C7 120.5(4) yes
C5 . C6 H61 119.0 no
C7 . C6 H61 120.5 no
C6 . C7 C8 119.6(4) yes
C6 . C7 H71 120.2 no
C8 . C7 H71 120.2 no
C7 . C8 C9 119.9(4) yes
C7 . C8 H81 120.8 no
C9 . C8 H81 119.3 no
C4 . C9 C8 120.9(4) yes
C4 . C9 H91 119.1 no
C8 . C9 H91 120.0 no
P1 . C10 C11 124.4(3) yes
P1 . C10 C15 117.8(3) yes
C11 . C10 C15 117.7(3) yes
C10 . C11 C12 120.9(4) yes
C10 . C11 H111 119.9 no
C12 . C11 H111 119.2 no
C11 . C12 C13 120.2(4) yes
C11 . C12 H121 118.9 no
C13 . C12 H121 120.9 no
C12 . C13 C14 120.0(4) yes
C12 . C13 H131 120.3 no
C14 . C13 H131 119.7 no
C13 . C14 C15 120.0(4) yes
C13 . C14 H141 120.7 no
C15 . C14 H141 119.3 no
C10 . C15 C14 121.1(4) yes
C10 . C15 H151 119.8 no
C14 . C15 H151 119.0 no
N2 . C16 C17 110.1(3) yes
N2 . C16 C18 112.0(3) yes
C17 . C16 C18 110.8(3) yes
N2 . C16 H161 108.5 no
C17 . C16 H161 107.5 no
C18 . C16 H161 107.9 no
C16 . C17 H171 110.7 no
C16 . C17 H172 109.7 no
H171 . C17 H172 107.6 no
C16 . C17 H173 111.6 no
H171 . C17 H173 108.3 no
H172 . C17 H173 108.9 no
C16 . C18 H181 110.2 no
C16 . C18 H182 109.5 no
H181 . C18 H182 108.8 no
C16 . C18 H183 110.3 no
H181 . C18 H183 109.5 no
H182 . C18 H183 108.5 no
P2 . C19 C20 122.9(3) yes
P2 . C19 C24 119.2(3) yes
C20 . C19 C24 117.6(3) yes
C19 . C20 C21 120.8(4) yes
C19 . C20 H201 119.4 no
C21 . C20 H201 119.8 no
C20 . C21 C22 120.4(4) yes
C20 . C21 H211 119.7 no
C22 . C21 H211 119.9 no
C21 . C22 C23 120.2(4) yes
C21 . C22 H221 119.9 no
C23 . C22 H221 119.9 no
C22 . C23 C24 119.3(4) yes
C22 . C23 H231 120.6 no
C24 . C23 H231 120.1 no
C23 . C24 C19 121.7(4) yes
C23 . C24 H241 119.4 no
C19 . C24 H241 119.0 no
P2 . C25 C26 118.8(3) yes
P2 . C25 C30 123.6(3) yes
C26 . C25 C30 117.0(3) yes
C25 . C26 C27 121.1(4) yes
C25 . C26 H261 118.8 no
C27 . C26 H261 120.1 no
C26 . C27 C28 120.9(4) yes
C26 . C27 H271 119.2 no
C28 . C27 H271 119.9 no
C27 . C28 C29 118.8(4) yes
C27 . C28 H281 120.1 no
C29 . C28 H281 121.1 no
C28 . C29 C30 120.5(4) yes
C28 . C29 H291 119.5 no
C30 . C29 H291 120.0 no
C25 . C30 C29 121.7(4) yes
C25 . C30 H301 118.7 no
C29 . C30 H301 119.6 no
N3 . C31 C32 112.3(3) yes
N3 . C31 C33 110.9(3) yes
C32 . C31 C33 110.0(3) yes
N3 . C31 H311 107.3 no
C32 . C31 H311 106.8 no
C33 . C31 H311 109.6 no
C31 . C32 H321 111.0 no
C31 . C32 H322 110.2 no
H321 . C32 H322 109.2 no
C31 . C32 H323 109.9 no
H321 . C32 H323 108.6 no
H322 . C32 H323 107.9 no
C31 . C33 H331 110.6 no
C31 . C33 H332 108.9 no
H331 . C33 H332 108.8 no
C31 . C33 H333 110.2 no
H331 . C33 H333 109.3 no
H332 . C33 H333 108.9 no
P3 . C34 C35 120.6(3) yes
P3 . C34 C39 121.7(3) yes
C35 . C34 C39 117.3(3) yes
C34 . C35 C36 121.6(4) yes
C34 . C35 H351 119.1 no
C36 . C35 H351 119.3 no
C35 . C36 C37 119.5(4) yes
C35 . C36 H361 119.9 no
C37 . C36 H361 120.6 no
C36 . C37 C38 120.3(4) yes
C36 . C37 H371 119.8 no
C38 . C37 H371 120.0 no
C37 . C38 C39 120.2(4) yes
C37 . C38 H381 120.4 no
C39 . C38 H381 119.3 no
C34 . C39 C38 121.1(4) yes
C34 . C39 H391 119.6 no
C38 . C39 H391 119.3 no
P3 . C40 C41 119.8(3) yes
P3 . C40 C45 122.1(3) yes
C41 . C40 C45 118.0(4) yes
C40 . C41 C42 120.4(4) yes
C40 . C41 H411 120.1 no
C42 . C41 H411 119.5 no
C41 . C42 C43 120.0(4) yes
C41 . C42 H421 119.1 no
C43 . C42 H421 120.9 no
C42 . C43 C44 119.9(4) yes
C42 . C43 H431 120.2 no
C44 . C43 H431 119.8 no
C43 . C44 C45 120.5(5) yes
C43 . C44 H441 120.1 no
C45 . C44 H441 119.3 no
C44 . C45 C40 121.2(4) yes
C44 . C45 H451 120.3 no
C40 . C45 H451 118.6 no
N4 . C46 Fe2 174.0(4) yes
N4 . C47 C48 108.4(3) yes
N4 . C47 C49 107.4(3) yes
C48 . C47 C49 111.7(4) yes
N4 . C47 C50 107.6(3) yes
C48 . C47 C50 109.9(4) yes
C49 . C47 C50 111.6(4) yes
C47 . C48 H481 109.3 no
C47 . C48 H482 109.2 no
H481 . C48 H482 110.2 no
C47 . C48 H483 108.5 no
H481 . C48 H483 110.1 no
H482 . C48 H483 109.4 no
C47 . C49 H491 107.6 no
C47 . C49 H492 108.6 no
H491 . C49 H492 110.2 no
C47 . C49 H493 108.9 no
H491 . C49 H493 108.5 no
H492 . C49 H493 112.9 no
C47 . C50 H501 108.8 no
C47 . C50 H502 108.7 no
H501 . C50 H502 109.8 no
C47 . C50 H503 109.7 no
H501 . C50 H503 111.2 no
H502 . C50 H503 108.6 no
Fe2 . C51 N5 174.2(3) yes
N5 . C52 C53 108.4(3) yes
N5 . C52 C54 107.9(3) yes
C53 . C52 C54 109.5(4) yes
N5 . C52 C55 108.4(3) yes
C53 . C52 C55 110.8(4) yes
C54 . C52 C55 111.7(4) yes
C52 . C53 H531 110.5 no
C52 . C53 H532 109.6 no
H531 . C53 H532 109.1 no
C52 . C53 H533 109.8 no
H531 . C53 H533 108.8 no
H532 . C53 H533 109.0 no
C52 . C54 H541 108.5 no
C52 . C54 H542 109.1 no
H541 . C54 H542 109.6 no
C52 . C54 H543 109.9 no
H541 . C54 H543 109.9 no
H542 . C54 H543 109.7 no
C52 . C55 H551 110.0 no
C52 . C55 H552 109.2 no
H551 . C55 H552 109.1 no
C52 . C55 H553 109.5 no
H551 . C55 H553 108.7 no
H552 . C55 H553 110.3 no
C57 . C56 H561 111.7 no
C57 . C56 H562 111.2 no
H561 . C56 H562 110.3 no
C57 . C56 H563 106.9 no
H561 . C56 H563 108.1 no
H562 . C56 H563 108.5 no
C56 . C57 O1 113.0(4) yes
C56 . C57 H571 108.3 no
O1 . C57 H571 107.5 no
C56 . C57 H572 109.5 no
O1 . C57 H572 109.5 no
H571 . C57 H572 109.0 no
C59 . C58 H581 109.7 no
C59 . C58 H582 107.7 no
H581 . C58 H582 109.6 no
C59 . C58 H583 111.5 no
H581 . C58 H583 109.4 no
H582 . C58 H583 109.0 no
C58 . C59 O2 119.6(12) yes
C58 . C59 H591 105.2 no
O2 . C59 H591 105.8 no
C58 . C59 H592 108.4 no
O2 . C59 H592 108.4 no
H591 . C59 H592 109.0 no
O2 . C60 C61 120.1(9) yes
O2 . C60 H601 106.0 no
C61 . C60 H601 106.2 no
O2 . C60 H602 106.4 no
C61 . C60 H602 107.2 no
H601 . C60 H602 110.7 no
C60 . C61 H611 110.6 no
C60 . C61 H612 110.5 no
H611 . C61 H612 108.8 no
C60 . C61 H613 108.5 no
H611 . C61 H613 108.9 no
H612 . C61 H613 109.4 no
C590 . C580 H5801 109.7 no
C590 . C580 H5802 109.6 no
H5801 . C580 H5802 109.8 no
C590 . C580 H5803 109.1 no
H5801 . C580 H5803 109.1 no
H5802 . C580 H5803 109.4 no
C580 . C590 O20 107.9(12) yes
C580 . C590 H5901 109.9 no
O20 . C590 H5901 109.3 no
C580 . C590 H5902 110.0 no
O20 . C590 H5902 110.1 no
H5901 . C590 H5902 109.5 no
O20 . C600 C610 99.6(15) yes
O20 . C600 H6001 111.2 no
C610 . C600 H6001 112.2 no
O20 . C600 H6002 111.1 no
C610 . C600 H6002 111.9 no
H6001 . C600 H6002 110.4 no
C600 . C610 H6101 109.4 no
C600 . C610 H6102 109.0 no
H6101 . C610 H6102 110.3 no
C600 . C610 H6103 110.1 no
H6101 . C610 H6103 108.5 no
H6102 . C610 H6103 109.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 P1 . 2.9730(11) yes
Fe1 P2 . 2.9529(12) yes
Fe1 P3 . 3.0052(11) yes
Fe1 F1 . 1.832(2) yes
Fe1 N1 . 1.966(3) yes
Fe1 N2 . 1.949(3) yes
Fe1 N3 . 1.955(3) yes
Fe2 P1 . 2.2877(11) yes
Fe2 P2 . 2.2739(11) yes
Fe2 P3 . 2.2764(11) yes
Fe2 C46 . 1.831(4) yes
Fe2 C51 . 1.844(4) yes
P1 N1 . 1.651(3) yes
P1 C4 . 1.860(4) yes
P1 C10 . 1.848(4) yes
P2 N2 . 1.652(3) yes
P2 C19 . 1.833(4) yes
P2 C25 . 1.838(4) yes
P3 N3 . 1.671(3) yes
P3 C34 . 1.853(4) yes
P3 C40 . 1.838(4) yes
O1 C57 5_555 1.376(5) yes
O1 C57 . 1.376(5) yes
O2 C59 . 1.280(13) yes
O2 C60 . 1.483(11) yes
O20 C590 . 1.44(2) yes
O20 C600 . 1.327(18) yes
N1 C1 . 1.481(4) yes
N2 C16 . 1.490(4) yes
N3 C31 . 1.486(4) yes
N4 C46 . 1.172(4) yes
N4 C47 . 1.459(5) yes
N5 C51 . 1.160(4) yes
N5 C52 . 1.450(5) yes
C1 C2 . 1.526(5) yes
C1 C3 . 1.530(5) yes
C1 H11 . 0.996 no
C2 H21 . 0.971 no
C2 H22 . 0.957 no
C2 H23 . 0.968 no
C3 H31 . 0.954 no
C3 H32 . 0.965 no
C3 H33 . 0.949 no
C4 C5 . 1.377(5) yes
C4 C9 . 1.398(5) yes
C5 C6 . 1.393(5) yes
C5 H51 . 0.935 no
C6 C7 . 1.372(6) yes
C6 H61 . 0.932 no
C7 C8 . 1.379(6) yes
C7 H71 . 0.940 no
C8 C9 . 1.395(5) yes
C8 H81 . 0.939 no
C9 H91 . 0.934 no
C10 C11 . 1.399(5) yes
C10 C15 . 1.394(5) yes
C11 C12 . 1.387(5) yes
C11 H111 . 0.928 no
C12 C13 . 1.373(6) yes
C12 H121 . 0.935 no
C13 C14 . 1.379(6) yes
C13 H131 . 0.933 no
C14 C15 . 1.386(5) yes
C14 H141 . 0.924 no
C15 H151 . 0.926 no
C16 C17 . 1.517(5) yes
C16 C18 . 1.524(5) yes
C16 H161 . 0.977 no
C17 H171 . 0.970 no
C17 H172 . 0.965 no
C17 H173 . 0.970 no
C18 H181 . 0.963 no
C18 H182 . 0.956 no
C18 H183 . 0.972 no
C19 C20 . 1.405(5) yes
C19 C24 . 1.388(5) yes
C20 C21 . 1.378(5) yes
C20 H201 . 0.938 no
C21 C22 . 1.379(5) yes
C21 H211 . 0.946 no
C22 C23 . 1.380(5) yes
C22 H221 . 0.932 no
C23 C24 . 1.393(5) yes
C23 H231 . 0.923 no
C24 H241 . 0.924 no
C25 C26 . 1.408(5) yes
C25 C30 . 1.392(5) yes
C26 C27 . 1.380(5) yes
C26 H261 . 0.918 no
C27 C28 . 1.382(5) yes
C27 H271 . 0.935 no
C28 C29 . 1.384(5) yes
C28 H281 . 0.924 no
C29 C30 . 1.385(5) yes
C29 H291 . 0.937 no
C30 H301 . 0.916 no
C31 C32 . 1.526(5) yes
C31 C33 . 1.518(5) yes
C31 H311 . 0.994 no
C32 H321 . 0.981 no
C32 H322 . 0.980 no
C32 H323 . 0.961 no
C33 H331 . 0.972 no
C33 H332 . 0.952 no
C33 H333 . 0.968 no
C34 C35 . 1.380(5) yes
C34 C39 . 1.409(5) yes
C35 C36 . 1.399(5) yes
C35 H351 . 0.932 no
C36 C37 . 1.377(5) yes
C36 H361 . 0.930 no
C37 C38 . 1.370(6) yes
C37 H371 . 0.936 no
C38 C39 . 1.381(5) yes
C38 H381 . 0.934 no
C39 H391 . 0.925 no
C40 C41 . 1.395(5) yes
C40 C45 . 1.386(5) yes
C41 C42 . 1.395(6) yes
C41 H411 . 0.921 no
C42 C43 . 1.388(6) yes
C42 H421 . 0.925 no
C43 C44 . 1.352(6) yes
C43 H431 . 0.927 no
C44 C45 . 1.390(5) yes
C44 H441 . 0.939 no
C45 H451 . 0.928 no
C47 C48 . 1.525(6) yes
C47 C49 . 1.501(6) yes
C47 C50 . 1.527(6) yes
C48 H481 . 0.975 no
C48 H482 . 0.969 no
C48 H483 . 0.974 no
C49 H491 . 0.982 no
C49 H492 . 0.979 no
C49 H493 . 0.982 no
C50 H501 . 0.982 no
C50 H502 . 0.974 no
C50 H503 . 0.982 no
C52 C53 . 1.516(6) yes
C52 C54 . 1.526(5) yes
C52 C55 . 1.505(6) yes
C53 H531 . 0.959 no
C53 H532 . 0.962 no
C53 H533 . 0.968 no
C54 H541 . 0.961 no
C54 H542 . 0.960 no
C54 H543 . 0.970 no
C55 H551 . 0.965 no
C55 H552 . 0.966 no
C55 H553 . 0.960 no
C56 C57 . 1.466(7) yes
C56 H561 . 0.956 no
C56 H562 . 0.956 no
C56 H563 . 0.958 no
C57 H571 . 0.966 no
C57 H572 . 0.962 no
C58 C59 . 1.506(18) yes
C58 H581 . 0.964 no
C58 H582 . 0.969 no
C58 H583 . 0.968 no
C59 H591 . 0.970 no
C59 H592 . 0.970 no
C60 C61 . 1.535(16) yes
C60 H601 . 0.971 no
C60 H602 . 0.979 no
C61 H611 . 0.954 no
C61 H612 . 0.960 no
C61 H613 . 0.963 no
C580 C590 . 1.47(2) yes
C580 H5801 . 0.965 no
C580 H5802 . 0.965 no
C580 H5803 . 0.962 no
C590 H5901 . 0.971 no
C590 H5902 . 0.971 no
C600 C610 . 1.43(3) yes
C600 H6001 . 0.975 no
C600 H6002 . 0.974 no
C610 H6101 . 0.961 no
C610 H6102 . 0.962 no
C610 H6103 . 0.954 no
