#------------------------------------------------------------------------------
#$Date: 2025-03-04 07:09:04 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718220.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_7718220
loop_
_publ_author_name
'Feil, Christoph M.'
'Goerigk, Florian'
'Stöckl, Yannick'
'Nieger, Martin'
'Gudat, Dietrich'
_publ_section_title
;
 Diverse reactivity of a cationic N-heterocyclic phosphenium complex
 towards anionic substrates - substitution vs. reduction.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1806
_journal_page_last               1814
_journal_paper_doi               10.1039/d4dt03352c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H37 Fe N2 O5 P, C26 H37 N2 O P'
_chemical_formula_sum            'C56 H74 Fe N4 O6 P2'
_chemical_formula_weight         1016.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.523(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0542(7)
_cell_length_b                   12.7479(5)
_cell_length_c                   22.9643(9)
_cell_measurement_reflns_used    8331
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      26.416
_cell_measurement_theta_min      1.474
_cell_volume                     5541.9(4)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46095
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         1.474
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       prism
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0451
_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)+(0.0408P)²+3.7835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8331
_reflns_number_total             11313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03352c3.cif
_cod_data_source_block           g586_mn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718220
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 0.40026(2) 0.66355(3) 0.07139(2) 0.02768(10) Uani 1 1 d . . . . .
C1 C 0.35257(13) 0.59209(18) 0.01265(10) 0.0281(5) Uani 1 1 d . . . . .
O1 O 0.32270(10) 0.54432(14) -0.02430(7) 0.0390(4) Uani 1 1 d . . . . .
C2 C 0.41324(15) 0.8012(2) 0.06126(12) 0.0453(7) Uani 1 1 d . . . . .
O2 O 0.42354(13) 0.88808(16) 0.05303(11) 0.0703(7) Uani 1 1 d . . . . .
C3 C 0.42747(12) 0.5959(2) 0.13828(11) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.44379(9) 0.54896(15) 0.18027(8) 0.0409(4) Uani 1 1 d . . . . .
C4 C 0.48255(15) 0.6344(2) 0.04402(11) 0.0428(7) Uani 1 1 d . . . . .
O4 O 0.53511(10) 0.61577(19) 0.02666(9) 0.0623(6) Uani 1 1 d . . . . .
P1 P 0.29874(3) 0.69752(4) 0.10450(2) 0.01890(12) Uani 1 1 d . . . . .
O5 O 0.24357(9) 0.74643(13) 0.05601(7) 0.0310(4) Uani 1 1 d D . . . .
H5O H 0.2552(13) 0.760(2) 0.0234(6) 0.037 Uiso 1 1 d D U . . .
N1 N 0.30045(9) 0.77178(13) 0.16558(7) 0.0196(4) Uani 1 1 d . . . . .
N2 N 0.25248(9) 0.60305(13) 0.13562(7) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.26610(11) 0.72303(17) 0.20959(9) 0.0221(5) Uani 1 1 d . . . . .
H5 H 0.2625 0.7533 0.2469 0.026 Uiso 1 1 calc R U . . .
C6 C 0.23940(11) 0.63046(17) 0.19317(9) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.2142 0.5872 0.2173 0.027 Uiso 1 1 calc R U . . .
C7 C 0.33214(11) 0.87383(16) 0.17335(9) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.29616(12) 0.96127(17) 0.14806(9) 0.0252(5) Uani 1 1 d . . . . .
C9 C 0.33001(14) 1.05797(19) 0.15316(11) 0.0363(6) Uani 1 1 d . . . . .
H9 H 0.3068 1.1181 0.1357 0.044 Uiso 1 1 calc R U . . .
C10 C 0.39657(14) 1.0683(2) 0.18306(12) 0.0405(6) Uani 1 1 d . . . . .
H10 H 0.4196 1.1346 0.1849 0.049 Uiso 1 1 calc R U . . .
C11 C 0.42972(13) 0.98266(19) 0.21030(11) 0.0339(6) Uani 1 1 d . . . . .
H11 H 0.4749 0.9911 0.2320 0.041 Uiso 1 1 calc R U . . .
C12 C 0.39843(12) 0.88394(17) 0.20669(9) 0.0249(5) Uani 1 1 d . . . . .
C13 C 0.20434(11) 0.53090(17) 0.10292(9) 0.0217(5) Uani 1 1 d . . . . .
C14 C 0.22858(12) 0.43090(17) 0.08941(9) 0.0253(5) Uani 1 1 d . . . . .
C15 C 0.18025(14) 0.36000(19) 0.06208(11) 0.0354(6) Uani 1 1 d . . . . .
H15 H 0.1957 0.2920 0.0524 0.043 Uiso 1 1 calc R U . . .
C16 C 0.11048(15) 0.3866(2) 0.04888(11) 0.0437(7) Uani 1 1 d . . . . .
H16 H 0.0780 0.3367 0.0307 0.052 Uiso 1 1 calc R U . . .
C17 C 0.08735(13) 0.4853(2) 0.06184(11) 0.0390(6) Uani 1 1 d . . . . .
H17 H 0.0390 0.5027 0.0521 0.047 Uiso 1 1 calc R U . . .
C18 C 0.13323(11) 0.56027(19) 0.08884(9) 0.0275(5) Uani 1 1 d . . . . .
C19 C 0.22069(12) 0.95750(19) 0.11879(10) 0.0306(5) Uani 1 1 d . . . . .
H19 H 0.2050 0.8826 0.1174 0.037 Uiso 1 1 calc R U . . .
C20 C 0.21449(16) 0.9987(2) 0.05605(11) 0.0463(7) Uani 1 1 d . . . . .
H20A H 0.1651 0.9950 0.0388 0.069 Uiso 1 1 calc R U . . .
H20B H 0.2306 1.0717 0.0562 0.069 Uiso 1 1 calc R U . . .
H20C H 0.2438 0.9559 0.0329 0.069 Uiso 1 1 calc R U . . .
C21 C 0.17229(15) 1.0187(3) 0.15514(14) 0.0564(8) Uani 1 1 d . . . . .
H21A H 0.1237 1.0159 0.1359 0.085 Uiso 1 1 calc R U . . .
H21B H 0.1742 0.9877 0.1943 0.085 Uiso 1 1 calc R U . . .
H21C H 0.1879 1.0920 0.1585 0.085 Uiso 1 1 calc R U . . .
C22 C 0.43421(12) 0.79392(18) 0.24132(10) 0.0268(5) Uani 1 1 d . . . . .
H22 H 0.4082 0.7280 0.2291 0.032 Uiso 1 1 calc R U . . .
C23 C 0.42903(15) 0.8110(2) 0.30684(10) 0.0407(6) Uani 1 1 d . . . . .
H23A H 0.4522 0.7527 0.3293 0.061 Uiso 1 1 calc R U . . .
H23B H 0.4524 0.8770 0.3194 0.061 Uiso 1 1 calc R U . . .
H23C H 0.3792 0.8141 0.3136 0.061 Uiso 1 1 calc R U . . .
C24 C 0.51162(13) 0.7797(2) 0.23045(12) 0.0371(6) Uani 1 1 d . . . . .
H24A H 0.5322 0.7206 0.2538 0.056 Uiso 1 1 calc R U . . .
H24B H 0.5140 0.7655 0.1888 0.056 Uiso 1 1 calc R U . . .
H24C H 0.5381 0.8438 0.2418 0.056 Uiso 1 1 calc R U . . .
C25 C 0.30467(12) 0.39920(18) 0.10677(10) 0.0284(5) Uani 1 1 d . . . . .
H25 H 0.3340 0.4643 0.1071 0.034 Uiso 1 1 calc R U . . .
C26 C 0.33324(15) 0.32206(19) 0.06426(11) 0.0387(6) Uani 1 1 d . . . . .
H26A H 0.3825 0.3050 0.0781 0.058 Uiso 1 1 calc R U . . .
H26B H 0.3048 0.2578 0.0622 0.058 Uiso 1 1 calc R U . . .
H26C H 0.3308 0.3539 0.0252 0.058 Uiso 1 1 calc R U . . .
C27 C 0.31284(16) 0.3552(2) 0.16919(11) 0.0419(7) Uani 1 1 d . . . . .
H27A H 0.3621 0.3348 0.1803 0.063 Uiso 1 1 calc R U . . .
H27B H 0.2994 0.4090 0.1963 0.063 Uiso 1 1 calc R U . . .
H27C H 0.2823 0.2937 0.1709 0.063 Uiso 1 1 calc R U . . .
C28 C 0.10553(12) 0.6680(2) 0.10241(11) 0.0341(6) Uani 1 1 d . . . . .
H28 H 0.1462 0.7108 0.1207 0.041 Uiso 1 1 calc R U . . .
C29 C 0.05079(14) 0.6601(3) 0.14653(13) 0.0507(8) Uani 1 1 d . . . . .
H29A H 0.0336 0.7304 0.1547 0.076 Uiso 1 1 calc R U . . .
H29B H 0.0111 0.6164 0.1300 0.076 Uiso 1 1 calc R U . . .
H29C H 0.0728 0.6284 0.1830 0.076 Uiso 1 1 calc R U . . .
C30 C 0.07387(15) 0.7241(3) 0.04694(13) 0.0519(8) Uani 1 1 d . . . . .
H30A H 0.0565 0.7933 0.0572 0.078 Uiso 1 1 calc R U . . .
H30B H 0.1101 0.7325 0.0203 0.078 Uiso 1 1 calc R U . . .
H30C H 0.0346 0.6826 0.0277 0.078 Uiso 1 1 calc R U . . .
P2A P 0.76887(10) 0.19926(19) 0.09887(10) 0.0203(4) Uani 0.65 1 d D U P A 1
H2A H 0.8232(14) 0.229(3) 0.0768(15) 0.024 Uiso 0.65 1 d D U P B 1
O6A O 0.71480(13) 0.20022(19) 0.04845(10) 0.0261(5) Uani 0.65 1 d D U P A 1
P2B P 0.74583(19) 0.1910(4) 0.09854(18) 0.0233(9) Uani 0.35 1 d D U P A 2
H2B H 0.6822(15) 0.184(5) 0.077(3) 0.028 Uiso 0.35 1 d D U P C 2
O6B O 0.7872(2) 0.2222(3) 0.05059(17) 0.0222(9) Uani 0.35 1 d D U P A 2
N3 N 0.75381(9) 0.26583(13) 0.15846(7) 0.0205(4) Uani 1 1 d D U . . .
N4 N 0.78062(11) 0.08812(14) 0.13654(8) 0.0300(5) Uani 1 1 d D U . . .
C31 C 0.76841(12) 0.20408(17) 0.20930(9) 0.0247(5) Uani 1 1 d . U . . .
H31 H 0.7674 0.2301 0.2480 0.030 Uiso 1 1 calc R U . . .
C32 C 0.78364(12) 0.10578(17) 0.19717(9) 0.0248(5) Uani 1 1 d . U . . .
H32 H 0.7953 0.0533 0.2260 0.030 Uiso 1 1 calc R U . . .
C33 C 0.71895(11) 0.36638(16) 0.15863(9) 0.0194(4) Uani 1 1 d . . . . .
C34 C 0.75857(11) 0.45760(17) 0.15423(9) 0.0224(5) Uani 1 1 d . . . . .
C35 C 0.72293(13) 0.55318(18) 0.15233(9) 0.0277(5) Uani 1 1 d . . . . .
H35 H 0.7485 0.6165 0.1490 0.033 Uiso 1 1 calc R U . . .
C36 C 0.65106(13) 0.55708(19) 0.15519(10) 0.0321(6) Uani 1 1 d . . . . .
H36 H 0.6275 0.6228 0.1535 0.039 Uiso 1 1 calc R U . . .
C37 C 0.61344(13) 0.4663(2) 0.16053(10) 0.0325(6) Uani 1 1 d . . . . .
H37 H 0.5641 0.4704 0.1632 0.039 Uiso 1 1 calc R U . . .
C38 C 0.64598(12) 0.36849(18) 0.16211(9) 0.0251(5) Uani 1 1 d . . . . .
C39 C 0.79932(13) -0.01191(17) 0.11280(9) 0.0274(5) Uani 1 1 d . . . . .
C40 C 0.74549(14) -0.08268(19) 0.09413(10) 0.0326(6) Uani 1 1 d . . . . .
C41 C 0.76563(16) -0.18053(19) 0.07495(11) 0.0387(6) Uani 1 1 d . . . . .
H41 H 0.7304 -0.2310 0.0624 0.046 Uiso 1 1 calc R U . . .
C42 C 0.83581(15) -0.2054(2) 0.07388(11) 0.0404(7) Uani 1 1 d . . . . .
H42 H 0.8486 -0.2731 0.0613 0.048 Uiso 1 1 calc R U . . .
C43 C 0.88729(15) -0.1331(2) 0.09083(11) 0.0387(6) Uani 1 1 d . . . . .
H43 H 0.9354 -0.1511 0.0892 0.046 Uiso 1 1 calc R U . . .
C44 C 0.87057(13) -0.03391(18) 0.11046(10) 0.0315(5) Uani 1 1 d . . . . .
C45 C 0.83734(12) 0.45426(19) 0.15004(10) 0.0301(5) Uani 1 1 d . . . . .
H45 H 0.8551 0.3837 0.1639 0.036 Uiso 1 1 calc R U . . .
C46 C 0.85257(14) 0.4670(2) 0.08652(11) 0.0405(6) Uani 1 1 d . . . . .
H46A H 0.9037 0.4646 0.0848 0.061 Uiso 1 1 calc R U . . .
H46B H 0.8298 0.4100 0.0627 0.061 Uiso 1 1 calc R U . . .
H46C H 0.8340 0.5345 0.0713 0.061 Uiso 1 1 calc R U . . .
C47 C 0.87771(14) 0.5371(2) 0.18874(12) 0.0452(7) Uani 1 1 d . . . . .
H47A H 0.9282 0.5321 0.1846 0.068 Uiso 1 1 calc R U . . .
H47B H 0.8605 0.6071 0.1766 0.068 Uiso 1 1 calc R U . . .
H47C H 0.8703 0.5253 0.2297 0.068 Uiso 1 1 calc R U . . .
C48 C 0.60245(12) 0.2698(2) 0.16639(11) 0.0344(6) Uani 1 1 d . . . . .
H48 H 0.6355 0.2086 0.1694 0.041 Uiso 1 1 calc R U . . .
C49 C 0.56390(15) 0.2705(2) 0.22115(13) 0.0505(8) Uani 1 1 d . . . . .
H49A H 0.5363 0.2059 0.2226 0.076 Uiso 1 1 calc R U . . .
H49B H 0.5985 0.2750 0.2561 0.076 Uiso 1 1 calc R U . . .
H49C H 0.5322 0.3312 0.2199 0.076 Uiso 1 1 calc R U . . .
C50 C 0.55053(16) 0.2553(3) 0.11089(14) 0.0561(8) Uani 1 1 d . . . . .
H50A H 0.5229 0.1913 0.1144 0.084 Uiso 1 1 calc R U . . .
H50B H 0.5187 0.3158 0.1060 0.084 Uiso 1 1 calc R U . . .
H50C H 0.5768 0.2497 0.0768 0.084 Uiso 1 1 calc R U . . .
C51 C 0.66832(15) -0.0560(2) 0.09576(13) 0.0460(7) Uani 1 1 d . . . . .
H51 H 0.6637 0.0221 0.0938 0.055 Uiso 1 1 calc R U . . .
C52 C 0.64365(19) -0.0916(3) 0.15279(15) 0.0761(11) Uani 1 1 d . . . . .
H52A H 0.5937 -0.0737 0.1530 0.114 Uiso 1 1 calc R U . . .
H52B H 0.6497 -0.1677 0.1567 0.114 Uiso 1 1 calc R U . . .
H52C H 0.6716 -0.0565 0.1856 0.114 Uiso 1 1 calc R U . . .
C53 C 0.62113(18) -0.1016(4) 0.04410(16) 0.0880(13) Uani 1 1 d . . . . .
H53A H 0.6377 -0.0779 0.0074 0.132 Uiso 1 1 calc R U . . .
H53B H 0.6228 -0.1784 0.0460 0.132 Uiso 1 1 calc R U . . .
H53C H 0.5724 -0.0779 0.0456 0.132 Uiso 1 1 calc R U . . .
C54 C 0.92911(14) 0.0443(2) 0.12803(11) 0.0386(6) Uani 1 1 d . . . . .
H54 H 0.9065 0.1112 0.1390 0.046 Uiso 1 1 calc R U . . .
C55 C 0.97714(15) 0.0065(2) 0.18152(11) 0.0459(7) Uani 1 1 d . . . . .
H55A H 1.0144 0.0585 0.1919 0.069 Uiso 1 1 calc R U . . .
H55B H 0.9493 -0.0027 0.2145 0.069 Uiso 1 1 calc R U . . .
H55C H 0.9986 -0.0606 0.1725 0.069 Uiso 1 1 calc R U . . .
C56 C 0.97087(17) 0.0682(3) 0.07674(12) 0.0567(8) Uani 1 1 d . . . . .
H56A H 1.0083 0.1188 0.0891 0.085 Uiso 1 1 calc R U . . .
H56B H 0.9920 0.0034 0.0638 0.085 Uiso 1 1 calc R U . . .
H56C H 0.9392 0.0978 0.0443 0.085 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C3 Fe1 C1 118.40(11) . . ?
C3 Fe1 C2 123.63(12) . . ?
C1 Fe1 C2 117.85(12) . . ?
C3 Fe1 C4 91.23(12) . . ?
C1 Fe1 C4 91.14(11) . . ?
C2 Fe1 C4 91.04(13) . . ?
C3 Fe1 P1 88.77(7) . . ?
C1 Fe1 P1 88.26(7) . . ?
C2 Fe1 P1 89.53(9) . . ?
C4 Fe1 P1 179.31(9) . . ?
O1 C1 Fe1 178.4(2) . . ?
O2 C2 Fe1 177.0(2) . . ?
O3 C3 Fe1 177.4(2) . . ?
O4 C4 Fe1 179.9(3) . . ?
O5 P1 N1 108.31(9) . . ?
O5 P1 N2 104.02(9) . . ?
N1 P1 N2 90.57(8) . . ?
O5 P1 Fe1 112.15(7) . . ?
N1 P1 Fe1 117.54(6) . . ?
N2 P1 Fe1 121.66(6) . . ?
P1 O5 H5O 120.2(19) . . ?
C5 N1 C7 122.21(17) . . ?
C5 N1 P1 112.44(14) . . ?
C7 N1 P1 125.36(14) . . ?
C6 N2 C13 118.19(16) . . ?
C6 N2 P1 111.88(14) . . ?
C13 N2 P1 124.15(13) . . ?
C6 C5 N1 112.57(18) . . ?
C6 C5 H5 123.7 . . ?
N1 C5 H5 123.7 . . ?
C5 C6 N2 112.54(19) . . ?
C5 C6 H6 123.7 . . ?
N2 C6 H6 123.7 . . ?
C8 C7 C12 121.3(2) . . ?
C8 C7 N1 119.37(19) . . ?
C12 C7 N1 119.29(19) . . ?
C9 C8 C7 118.1(2) . . ?
C9 C8 C19 118.2(2) . . ?
C7 C8 C19 123.6(2) . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 117.9(2) . . ?
C11 C12 C22 119.4(2) . . ?
C7 C12 C22 122.7(2) . . ?
C14 C13 C18 121.6(2) . . ?
C14 C13 N2 119.15(19) . . ?
C18 C13 N2 119.14(19) . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 C25 120.8(2) . . ?
C13 C14 C25 120.92(19) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 117.3(2) . . ?
C17 C18 C28 119.8(2) . . ?
C13 C18 C28 122.8(2) . . ?
C8 C19 C20 112.0(2) . . ?
C8 C19 C21 110.0(2) . . ?
C20 C19 C21 110.7(2) . . ?
C8 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 C23 109.42(19) . . ?
C12 C22 C24 112.9(2) . . ?
C23 C22 C24 110.3(2) . . ?
C12 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 C26 113.8(2) . . ?
C14 C25 C27 109.70(19) . . ?
C26 C25 C27 110.9(2) . . ?
C14 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C28 C30 111.6(2) . . ?
C18 C28 C29 110.7(2) . . ?
C30 C28 C29 110.3(2) . . ?
C18 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6A P2A N4 117.47(18) . . ?
O6A P2A N3 118.44(18) . . ?
N4 P2A N3 91.85(14) . . ?
O6A P2A H2A 102.5(17) . . ?
N4 P2A H2A 113.6(17) . . ?
N3 P2A H2A 113.6(17) . . ?
O6B P2B N3 117.0(3) . . ?
O6B P2B N4 112.8(3) . . ?
N3 P2B N4 91.4(2) . . ?
O6B P2B H2B 107(3) . . ?
N3 P2B H2B 111(3) . . ?
N4 P2B H2B 117(3) . . ?
C31 N3 C33 122.75(17) . . ?
C31 N3 P2A 111.13(16) . . ?
C33 N3 P2A 125.30(16) . . ?
C31 N3 P2B 110.8(2) . . ?
C33 N3 P2B 120.8(2) . . ?
C32 N4 C39 122.03(18) . . ?
C32 N4 P2A 111.54(17) . . ?
C39 N4 P2A 125.40(16) . . ?
C32 N4 P2B 111.2(2) . . ?
C39 N4 P2B 126.5(2) . . ?
C32 C31 N3 112.44(19) . . ?
C32 C31 H31 123.8 . . ?
N3 C31 H31 123.8 . . ?
C31 C32 N4 112.04(19) . . ?
C31 C32 H32 124.0 . . ?
N4 C32 H32 124.0 . . ?
C34 C33 C38 122.42(19) . . ?
C34 C33 N3 119.11(18) . . ?
C38 C33 N3 118.47(19) . . ?
C35 C34 C33 117.7(2) . . ?
C35 C34 C45 120.4(2) . . ?
C33 C34 C45 121.93(19) . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 121.5(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C33 117.2(2) . . ?
C37 C38 C48 120.0(2) . . ?
C33 C38 C48 122.8(2) . . ?
C44 C39 C40 122.9(2) . . ?
C44 C39 N4 118.3(2) . . ?
C40 C39 N4 118.8(2) . . ?
C41 C40 C39 117.2(2) . . ?
C41 C40 C51 120.8(2) . . ?
C39 C40 C51 121.9(2) . . ?
C42 C41 C40 121.0(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 121.4(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C39 117.1(2) . . ?
C43 C44 C54 119.7(2) . . ?
C39 C44 C54 123.2(2) . . ?
C34 C45 C46 110.77(19) . . ?
C34 C45 C47 112.3(2) . . ?
C46 C45 C47 110.1(2) . . ?
C34 C45 H45 107.8 . . ?
C46 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C38 C48 C49 111.5(2) . . ?
C38 C48 C50 110.6(2) . . ?
C49 C48 C50 111.1(2) . . ?
C38 C48 H48 107.8 . . ?
C49 C48 H48 107.8 . . ?
C50 C48 H48 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C40 110.7(3) . . ?
C52 C51 C53 110.3(3) . . ?
C40 C51 C53 112.6(2) . . ?
C52 C51 H51 107.7 . . ?
C40 C51 H51 107.7 . . ?
C53 C51 H51 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C44 C54 C55 111.2(2) . . ?
C44 C54 C56 111.0(2) . . ?
C55 C54 C56 111.5(2) . . ?
C44 C54 H54 107.6 . . ?
C55 C54 H54 107.6 . . ?
C56 C54 H54 107.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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 C3 1.787(3) . ?
Fe1 C1 1.788(2) . ?
Fe1 C2 1.791(3) . ?
Fe1 C4 1.793(3) . ?
Fe1 P1 2.2003(6) . ?
C1 O1 1.142(3) . ?
C2 O2 1.144(3) . ?
C3 O3 1.147(3) . ?
C4 O4 1.144(3) . ?
P1 O5 1.5709(16) . ?
P1 N1 1.6895(17) . ?
P1 N2 1.6974(17) . ?
O5 H5O 0.824(10) . ?
N1 C5 1.409(3) . ?
N1 C7 1.437(3) . ?
N2 C6 1.416(3) . ?
N2 C13 1.447(3) . ?
C5 C6 1.323(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.400(3) . ?
C7 C12 1.407(3) . ?
C8 C9 1.390(3) . ?
C8 C19 1.517(3) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C22 1.514(3) . ?
C13 C14 1.403(3) . ?
C13 C18 1.407(3) . ?
C14 C15 1.388(3) . ?
C14 C25 1.514(3) . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C28 1.516(3) . ?
C19 C20 1.526(3) . ?
C19 C21 1.527(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.535(3) . ?
C22 C24 1.535(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.529(3) . ?
C25 C27 1.530(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.525(3) . ?
C28 C29 1.538(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
P2A O6A 1.460(3) . ?
P2A N4 1.662(3) . ?
P2A N3 1.663(3) . ?
P2A H2A 1.263(18) . ?
P2B O6B 1.479(5) . ?
P2B N3 1.667(5) . ?
P2B N4 1.670(5) . ?
P2B H2B 1.26(2) . ?
N3 C31 1.409(3) . ?
N3 C33 1.444(3) . ?
N4 C32 1.405(3) . ?
N4 C39 1.447(3) . ?
C31 C32 1.323(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.396(3) . ?
C33 C38 1.402(3) . ?
C34 C35 1.393(3) . ?
C34 C45 1.515(3) . ?
C35 C36 1.379(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C48 1.516(3) . ?
C39 C44 1.393(3) . ?
C39 C40 1.396(3) . ?
C40 C41 1.391(3) . ?
C40 C51 1.514(4) . ?
C41 C42 1.377(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.370(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C54 1.516(4) . ?
C45 C46 1.528(3) . ?
C45 C47 1.530(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.527(4) . ?
C48 C50 1.533(4) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.511(4) . ?
C51 C53 1.520(5) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.524(4) . ?
C54 C56 1.525(4) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5O O6A 0.824(10) 1.876(10) 2.698(3) 176(3) 3_665
O5 H5O O6B 0.824(10) 1.810(19) 2.484(4) 138(2) 3_665
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
C3 Fe1 P1 O5 -171.02(10) . . . . ?
C1 Fe1 P1 O5 -52.56(10) . . . . ?
C2 Fe1 P1 O5 65.32(12) . . . . ?
C3 Fe1 P1 N1 62.47(10) . . . . ?
C1 Fe1 P1 N1 -179.06(10) . . . . ?
C2 Fe1 P1 N1 -61.18(12) . . . . ?
C3 Fe1 P1 N2 -47.08(10) . . . . ?
C1 Fe1 P1 N2 71.38(10) . . . . ?
C2 Fe1 P1 N2 -170.74(12) . . . . ?
O5 P1 N1 C5 105.57(15) . . . . ?
N2 P1 N1 C5 0.58(15) . . . . ?
Fe1 P1 N1 C5 -126.08(13) . . . . ?
O5 P1 N1 C7 -73.86(18) . . . . ?
N2 P1 N1 C7 -178.84(17) . . . . ?
Fe1 P1 N1 C7 54.49(18) . . . . ?
O5 P1 N2 C6 -109.37(15) . . . . ?
N1 P1 N2 C6 -0.32(15) . . . . ?
Fe1 P1 N2 C6 123.01(13) . . . . ?
O5 P1 N2 C13 43.22(18) . . . . ?
N1 P1 N2 C13 152.27(17) . . . . ?
Fe1 P1 N2 C13 -84.41(17) . . . . ?
C7 N1 C5 C6 178.72(19) . . . . ?
P1 N1 C5 C6 -0.7(2) . . . . ?
N1 C5 C6 N2 0.5(3) . . . . ?
C13 N2 C6 C5 -154.42(19) . . . . ?
P1 N2 C6 C5 0.0(2) . . . . ?
C5 N1 C7 C8 -101.1(2) . . . . ?
P1 N1 C7 C8 78.3(2) . . . . ?
C5 N1 C7 C12 78.3(3) . . . . ?
P1 N1 C7 C12 -102.3(2) . . . . ?
C12 C7 C8 C9 4.6(3) . . . . ?
N1 C7 C8 C9 -176.0(2) . . . . ?
C12 C7 C8 C19 -171.4(2) . . . . ?
N1 C7 C8 C19 8.0(3) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C19 C8 C9 C10 175.1(2) . . . . ?
C8 C9 C10 C11 -2.3(4) . . . . ?
C9 C10 C11 C12 2.3(4) . . . . ?
C10 C11 C12 C7 1.1(4) . . . . ?
C10 C11 C12 C22 -175.1(2) . . . . ?
C8 C7 C12 C11 -4.6(3) . . . . ?
N1 C7 C12 C11 176.0(2) . . . . ?
C8 C7 C12 C22 171.5(2) . . . . ?
N1 C7 C12 C22 -7.9(3) . . . . ?
C6 N2 C13 C14 -112.8(2) . . . . ?
P1 N2 C13 C14 96.2(2) . . . . ?
C6 N2 C13 C18 63.1(3) . . . . ?
P1 N2 C13 C18 -87.9(2) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
N2 C13 C14 C15 175.04(19) . . . . ?
C18 C13 C14 C25 -177.81(19) . . . . ?
N2 C13 C14 C25 -2.0(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C25 C14 C15 C16 176.7(2) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C13 -0.5(3) . . . . ?
C16 C17 C18 C28 -179.9(2) . . . . ?
C14 C13 C18 C17 1.2(3) . . . . ?
N2 C13 C18 C17 -174.60(19) . . . . ?
C14 C13 C18 C28 -179.5(2) . . . . ?
N2 C13 C18 C28 4.7(3) . . . . ?
C9 C8 C19 C20 59.2(3) . . . . ?
C7 C8 C19 C20 -124.8(2) . . . . ?
C9 C8 C19 C21 -64.4(3) . . . . ?
C7 C8 C19 C21 111.6(3) . . . . ?
C11 C12 C22 C23 70.5(3) . . . . ?
C7 C12 C22 C23 -105.6(2) . . . . ?
C11 C12 C22 C24 -52.7(3) . . . . ?
C7 C12 C22 C24 131.2(2) . . . . ?
C15 C14 C25 C26 34.6(3) . . . . ?
C13 C14 C25 C26 -148.4(2) . . . . ?
C15 C14 C25 C27 -90.3(3) . . . . ?
C13 C14 C25 C27 86.7(2) . . . . ?
C17 C18 C28 C30 -60.2(3) . . . . ?
C13 C18 C28 C30 120.5(2) . . . . ?
C17 C18 C28 C29 63.2(3) . . . . ?
C13 C18 C28 C29 -116.2(2) . . . . ?
O6A P2A N3 C31 131.7(2) . . . . ?
N4 P2A N3 C31 8.81(18) . . . . ?
O6A P2A N3 C33 -38.2(3) . . . . ?
N4 P2A N3 C33 -161.05(18) . . . . ?
O6B P2B N3 C31 -129.9(3) . . . . ?
N4 P2B N3 C31 -13.3(2) . . . . ?
O6B P2B N3 C33 76.0(4) . . . . ?
N4 P2B N3 C33 -167.44(18) . . . . ?
O6A P2A N4 C32 -132.8(2) . . . . ?
N3 P2A N4 C32 -9.20(19) . . . . ?
O6A P2A N4 C39 58.6(3) . . . . ?
N3 P2A N4 C39 -177.8(2) . . . . ?
O6B P2B N4 C32 133.3(3) . . . . ?
N3 P2B N4 C32 13.1(2) . . . . ?
O6B P2B N4 C39 -52.8(4) . . . . ?
N3 P2B N4 C39 -173.0(2) . . . . ?
C33 N3 C31 C32 163.9(2) . . . . ?
P2A N3 C31 C32 -6.3(2) . . . . ?
P2B N3 C31 C32 10.4(3) . . . . ?
N3 C31 C32 N4 -0.6(3) . . . . ?
C39 N4 C32 C31 176.3(2) . . . . ?
P2A N4 C32 C31 7.2(3) . . . . ?
P2B N4 C32 C31 -9.5(3) . . . . ?
C31 N3 C33 C34 106.1(2) . . . . ?
P2A N3 C33 C34 -85.1(2) . . . . ?
P2B N3 C33 C34 -102.9(2) . . . . ?
C31 N3 C33 C38 -75.0(3) . . . . ?
P2A N3 C33 C38 93.7(2) . . . . ?
P2B N3 C33 C38 75.9(3) . . . . ?
C38 C33 C34 C35 -1.1(3) . . . . ?
N3 C33 C34 C35 177.67(18) . . . . ?
C38 C33 C34 C45 -179.5(2) . . . . ?
N3 C33 C34 C45 -0.8(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C45 C34 C35 C36 179.0(2) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C35 C36 C37 C38 -1.2(3) . . . . ?
C36 C37 C38 C33 0.6(3) . . . . ?
C36 C37 C38 C48 -178.4(2) . . . . ?
C34 C33 C38 C37 0.5(3) . . . . ?
N3 C33 C38 C37 -178.23(19) . . . . ?
C34 C33 C38 C48 179.5(2) . . . . ?
N3 C33 C38 C48 0.7(3) . . . . ?
C32 N4 C39 C44 -81.4(3) . . . . ?
P2A N4 C39 C44 86.1(3) . . . . ?
P2B N4 C39 C44 105.3(3) . . . . ?
C32 N4 C39 C40 97.6(3) . . . . ?
P2A N4 C39 C40 -94.9(3) . . . . ?
P2B N4 C39 C40 -75.7(3) . . . . ?
C44 C39 C40 C41 2.8(3) . . . . ?
N4 C39 C40 C41 -176.1(2) . . . . ?
C44 C39 C40 C51 -178.5(2) . . . . ?
N4 C39 C40 C51 2.5(3) . . . . ?
C39 C40 C41 C42 -0.8(3) . . . . ?
C51 C40 C41 C42 -179.4(2) . . . . ?
C40 C41 C42 C43 -1.1(4) . . . . ?
C41 C42 C43 C44 1.1(4) . . . . ?
C42 C43 C44 C39 0.8(4) . . . . ?
C42 C43 C44 C54 -179.2(2) . . . . ?
C40 C39 C44 C43 -2.8(3) . . . . ?
N4 C39 C44 C43 176.1(2) . . . . ?
C40 C39 C44 C54 177.1(2) . . . . ?
N4 C39 C44 C54 -3.9(3) . . . . ?
C35 C34 C45 C46 -78.8(3) . . . . ?
C33 C34 C45 C46 99.6(2) . . . . ?
C35 C34 C45 C47 44.8(3) . . . . ?
C33 C34 C45 C47 -136.8(2) . . . . ?
C37 C38 C48 C49 -58.5(3) . . . . ?
C33 C38 C48 C49 122.6(2) . . . . ?
C37 C38 C48 C50 65.7(3) . . . . ?
C33 C38 C48 C50 -113.2(3) . . . . ?
C41 C40 C51 C52 86.3(3) . . . . ?
C39 C40 C51 C52 -92.3(3) . . . . ?
C41 C40 C51 C53 -37.7(4) . . . . ?
C39 C40 C51 C53 143.8(3) . . . . ?
C43 C44 C54 C55 -64.8(3) . . . . ?
C39 C44 C54 C55 115.3(3) . . . . ?
C43 C44 C54 C56 60.0(3) . . . . ?
C39 C44 C54 C56 -119.9(3) . . . . ?
