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#$Date: 2024-09-06 04:44:28 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063373.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_7063373
loop_
_publ_author_name
'Amoiridis, Angelos'
'Papanikolaou, Michael'
'Drouza, Chryssoula'
'Kabanos, Themistoklis A.'
'Keramidas, Anastasios D.'
_publ_section_title
;
 Spectroscopically labelled hydroxylamino-triazine (BHT) siderophores
 toward the quantification of iron(iii), vanadium(v) and uranium(vi) hard
 metal ions
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14884
_journal_page_last               14895
_journal_paper_doi               10.1039/D4NJ02645D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C58 H66 Fe N12 O13 P'
_chemical_formula_weight         1226.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.555(3)
_cell_angle_beta                 108.396(4)
_cell_angle_gamma                113.274(4)
_cell_formula_units_Z            2
_cell_length_a                   14.2496(7)
_cell_length_b                   15.3470(7)
_cell_length_c                   16.5555(5)
_cell_measurement_reflns_used    6196
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      73.3770
_cell_measurement_theta_min      3.0350
_cell_volume                     2928.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      155(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37055
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.640
_diffrn_reflns_theta_min         3.032
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         11912
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      2.197
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1029P)²+0.6807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7407
_reflns_number_total             11912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02645d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063372--7063376.cif.'
_cod_original_cell_volume        2928.4(2)
_cod_database_code               7063373
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.18846(6) 0.17838(5) 0.42984(4) 0.03706(17) Uani 1 1 d . . . . .
P1 P 0.86448(10) 0.29047(9) 0.00100(7) 0.0474(3) Uani 1 1 d . . . . .
O2' O 0.0265(2) 0.0634(2) 0.32577(19) 0.0408(6) Uani 1 1 d . . . . .
O1' O 0.2890(2) 0.3234(2) 0.52659(19) 0.0411(6) Uani 1 1 d . . . . .
O1 O 0.1772(3) 0.1057(2) 0.51899(19) 0.0445(7) Uani 1 1 d . . . . .
O2 O 0.2606(3) 0.2205(2) 0.34033(19) 0.0424(6) Uani 1 1 d . . . . .
N5' N 0.0830(3) 0.3980(2) 0.4343(2) 0.0357(7) Uani 1 1 d . . . . .
N4' N -0.0786(3) 0.2391(3) 0.3196(2) 0.0387(7) Uani 1 1 d . . . . .
N1 N 0.2161(3) 0.0362(3) 0.5136(2) 0.0402(8) Uani 1 1 d . . . . .
N4 N 0.3622(3) 0.0421(3) 0.3413(2) 0.0396(7) Uani 1 1 d . . . . .
N5 N 0.3099(3) -0.0295(2) 0.4475(2) 0.0386(7) Uani 1 1 d . . . . .
N3' N 0.0913(3) 0.2440(2) 0.4091(2) 0.0385(7) Uani 1 1 d . . . . .
N6' N -0.0853(3) 0.3903(2) 0.3466(2) 0.0375(7) Uani 1 1 d . . . . .
N3 N 0.2610(3) 0.0945(2) 0.4111(2) 0.0388(7) Uani 1 1 d . . . . .
N1' N 0.2435(3) 0.3877(2) 0.5152(2) 0.0385(7) Uani 1 1 d . . . . .
N6 N 0.4045(3) -0.0808(2) 0.3740(2) 0.0386(7) Uani 1 1 d . . . . .
N2' N -0.0519(3) 0.0966(3) 0.2993(2) 0.0419(8) Uani 1 1 d . . . . .
N2 N 0.3139(3) 0.1675(3) 0.3184(2) 0.0419(8) Uani 1 1 d . . . . .
C3' C 0.1378(3) 0.3456(3) 0.4526(3) 0.0360(8) Uani 1 1 d . . . . .
C5' C -0.0231(3) 0.3399(3) 0.3685(3) 0.0350(8) Uani 1 1 d . . . . .
C6' C -0.0409(3) 0.4985(3) 0.3768(3) 0.0365(8) Uani 1 1 d . . . . .
C3 C 0.2637(3) 0.0305(3) 0.4573(3) 0.0363(8) Uani 1 1 d . . . . .
C17 C 0.4549(4) -0.0858(3) 0.3128(3) 0.0413(9) Uani 1 1 d . . . . .
C4' C -0.0147(4) 0.1952(3) 0.3419(3) 0.0383(9) Uani 1 1 d . . . . .
C12' C -0.2297(4) 0.4192(3) 0.2747(3) 0.0407(9) Uani 1 1 d . . . . .
C11' C -0.1283(4) 0.5167(3) 0.3320(3) 0.0387(9) Uani 1 1 d . . . . .
C4 C 0.3146(3) 0.0991(3) 0.3571(3) 0.0374(8) Uani 1 1 d . . . . .
C17' C -0.2024(4) 0.3428(3) 0.2853(3) 0.0404(9) Uani 1 1 d . . . . .
C5 C 0.3567(3) -0.0196(3) 0.3890(3) 0.0378(8) Uani 1 1 d . . . . .
C7' C 0.0664(4) 0.5783(3) 0.4391(3) 0.0413(9) Uani 1 1 d . . . . .
H7' H 0.1259 0.5661 0.4698 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4080(3) -0.1537(3) 0.4158(3) 0.0407(9) Uani 1 1 d . . . . .
C12 C 0.4879(4) -0.1609(3) 0.3144(3) 0.0446(10) Uani 1 1 d . . . . .
C1' C 0.3180(4) 0.4949(3) 0.5696(3) 0.0438(9) Uani 1 1 d . . . . .
H1'A H 0.3488 0.5049 0.6347 0.066 Uiso 1 1 calc R U . . .
H1'B H 0.2754 0.5316 0.5588 0.066 Uiso 1 1 calc R U . . .
H1'C H 0.3805 0.5213 0.5524 0.066 Uiso 1 1 calc R U . . .
C10' C -0.1091(4) 0.6164(3) 0.3486(3) 0.0445(10) Uani 1 1 d . . . . .
H10' H -0.1681 0.6289 0.3177 0.053 Uiso 1 1 calc R U . . .
C9' C -0.0031(4) 0.6963(3) 0.4106(3) 0.0450(10) Uani 1 1 d . . . . .
H9' H 0.0114 0.7647 0.4233 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4589(4) -0.2027(3) 0.3800(3) 0.0438(9) Uani 1 1 d . . . . .
C8' C 0.0832(4) 0.6766(3) 0.4547(3) 0.0434(9) Uani 1 1 d . . . . .
H8' H 0.1561 0.7327 0.4970 0.052 Uiso 1 1 calc R U . . .
C1 C 0.1993(4) -0.0237(3) 0.5701(3) 0.0472(10) Uani 1 1 d . . . . .
H1A H 0.2356 0.0221 0.6344 0.071 Uiso 1 1 calc R U . . .
H1B H 0.2333 -0.0676 0.5637 0.071 Uiso 1 1 calc R U . . .
H1C H 0.1177 -0.0662 0.5506 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9284(4) 0.2888(3) -0.0768(3) 0.0483(10) Uani 1 1 d . . . . .
C16 C 0.4730(4) -0.0320(4) 0.2555(3) 0.0495(10) Uani 1 1 d . . . . .
H16 H 0.4529 0.0200 0.2542 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3733(4) -0.1773(3) 0.4819(3) 0.0477(10) Uani 1 1 d . . . . .
H7 H 0.3395 -0.1439 0.5069 0.057 Uiso 1 1 calc R U . . .
C13' C -0.3406(4) 0.3945(4) 0.2198(3) 0.0461(10) Uani 1 1 d . . . . .
H13' H -0.3585 0.4467 0.2124 0.055 Uiso 1 1 calc R U . . .
C36 C 0.9742(4) 0.3667(4) 0.1157(3) 0.0494(11) Uani 1 1 d . . . . .
C14' C -0.4238(4) 0.2928(4) 0.1764(3) 0.0516(11) Uani 1 1 d . . . . .
H14' H -0.4994 0.2744 0.1377 0.062 Uiso 1 1 calc R U . . .
C23 C 1.0451(4) 0.3422(4) -0.0444(3) 0.0503(11) Uani 1 1 d . . . . .
H23 H 1.0923 0.3833 0.0189 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3901(4) -0.2519(3) 0.5099(4) 0.0536(11) Uani 1 1 d . . . . .
H8 H 0.3666 -0.2700 0.5546 0.064 Uiso 1 1 calc R U . . .
C15' C -0.3968(4) 0.2175(4) 0.1894(3) 0.0550(11) Uani 1 1 d . . . . .
H15' H -0.4553 0.1481 0.1607 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4752(4) -0.2763(3) 0.4093(3) 0.0515(11) Uani 1 1 d . . . . .
H10 H 0.5097 -0.3095 0.3851 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3817(4) 0.2047(4) 0.2710(3) 0.0524(11) Uani 1 1 d . . . . .
H2A H 0.4426 0.2752 0.3091 0.079 Uiso 1 1 calc R U . . .
H2B H 0.3334 0.2025 0.2126 0.079 Uiso 1 1 calc R U . . .
H2C H 0.4151 0.1614 0.2594 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4400(4) -0.3004(3) 0.4746(4) 0.0537(12) Uani 1 1 d . . . . .
H9 H 0.4503 -0.3508 0.4953 0.064 Uiso 1 1 calc R U . . .
C16' C -0.2865(4) 0.2407(4) 0.2433(3) 0.0498(10) Uani 1 1 d . . . . .
H16' H -0.2694 0.1883 0.2512 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5365(4) -0.1841(4) 0.2595(3) 0.0514(11) Uani 1 1 d . . . . .
H13 H 0.5584 -0.2349 0.2615 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7908(4) 0.1600(4) -0.0075(3) 0.0491(11) Uani 1 1 d . . . . .
C25 C 0.7546(5) 0.3718(4) -0.1044(3) 0.0591(13) Uani 1 1 d . . . . .
H25 H 0.7898 0.3608 -0.1425 0.071 Uiso 1 1 calc R U . . .
C37 C 1.0338(4) 0.3247(4) 0.1607(3) 0.0532(11) Uani 1 1 d . . . . .
H37 H 1.0100 0.2543 0.1338 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7727(4) 0.3439(4) -0.0286(3) 0.0539(11) Uani 1 1 d . . . . .
C2' C -0.1568(4) 0.0270(4) 0.2186(3) 0.0558(11) Uani 1 1 d . . . . .
H2'A H -0.1421 0.0203 0.1643 0.084 Uiso 1 1 calc R U . . .
H2'B H -0.2100 0.0534 0.2130 0.084 Uiso 1 1 calc R U . . .
H2'C H -0.1898 -0.0400 0.2234 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5215(4) -0.0573(4) 0.2004(3) 0.0545(11) Uani 1 1 d . . . . .
H15 H 0.5336 -0.0219 0.1605 0.065 Uiso 1 1 calc R U . . .
C21 C 1.0244(5) 0.2777(4) -0.1975(3) 0.0568(12) Uani 1 1 d . . . . .
H21 H 1.0572 0.2743 -0.2390 0.068 Uiso 1 1 calc R U . . .
C22 C 1.0931(4) 0.3355(4) -0.1050(3) 0.0561(12) Uani 1 1 d . . . . .
H22 H 1.1734 0.3708 -0.0828 0.067 Uiso 1 1 calc R U . . .
C38 C 1.1283(4) 0.3853(4) 0.2451(3) 0.0587(13) Uani 1 1 d . . . . .
H38 H 1.1708 0.3576 0.2759 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5530(4) -0.1318(4) 0.2013(3) 0.0523(11) Uani 1 1 d . . . . .
H14 H 0.5856 -0.1472 0.1623 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7024(4) 0.1275(4) 0.0175(3) 0.0600(13) Uani 1 1 d . . . . .
H35 H 0.6758 0.1723 0.0356 0.072 Uiso 1 1 calc R U . . .
C20 C 0.9084(5) 0.2252(4) -0.2290(3) 0.0616(14) Uani 1 1 d . . . . .
H20 H 0.8613 0.1858 -0.2926 0.074 Uiso 1 1 calc R U . . .
C39 C 1.1592(5) 0.4876(4) 0.2834(3) 0.0666(15) Uani 1 1 d . . . . .
H39 H 1.2239 0.5300 0.3408 0.080 Uiso 1 1 calc R U . . .
C19 C 0.8599(4) 0.2290(4) -0.1698(3) 0.0606(13) Uani 1 1 d . . . . .
H19 H 0.7798 0.1909 -0.1921 0.073 Uiso 1 1 calc R U . . .
C41 C 1.0062(5) 0.4692(4) 0.1554(3) 0.0593(13) Uani 1 1 d . . . . .
H41 H 0.9651 0.4977 0.1244 0.071 Uiso 1 1 calc R U . . .
C33 C 0.6908(5) -0.0377(4) -0.0107(3) 0.0644(14) Uani 1 1 d . . . . .
H33 H 0.6563 -0.1053 -0.0117 0.077 Uiso 1 1 calc R U . . .
C31 C 0.8295(5) 0.0939(4) -0.0335(4) 0.0660(14) Uani 1 1 d . . . . .
H31 H 0.8907 0.1163 -0.0499 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6868(5) 0.4148(4) -0.1251(4) 0.0653(14) Uani 1 1 d . . . . .
H26 H 0.6772 0.4351 -0.1764 0.078 Uiso 1 1 calc R U . . .
C40 C 1.0979(5) 0.5287(4) 0.2399(3) 0.0655(15) Uani 1 1 d . . . . .
H40 H 1.1191 0.5981 0.2683 0.079 Uiso 1 1 calc R U . . .
C34 C 0.6530(5) 0.0277(5) 0.0157(4) 0.0672(15) Uani 1 1 d . . . . .
H34 H 0.5925 0.0049 0.0328 0.081 Uiso 1 1 calc R U . . .
C29 C 0.7187(5) 0.3595(5) 0.0260(4) 0.0663(14) Uani 1 1 d . . . . .
H29 H 0.7303 0.3412 0.0784 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6495(6) 0.4007(5) 0.0042(4) 0.0736(16) Uani 1 1 d . . . . .
H28 H 0.6126 0.4104 0.0412 0.088 Uiso 1 1 calc R U . . .
C27 C 0.6328(5) 0.4287(5) -0.0727(4) 0.0678(14) Uani 1 1 d . . . . .
H27 H 0.5844 0.4571 -0.0882 0.081 Uiso 1 1 calc R U . . .
C32 C 0.7778(5) -0.0055(4) -0.0354(4) 0.0723(15) Uani 1 1 d . . . . .
H32 H 0.8034 -0.0511 -0.0539 0.087 Uiso 1 1 calc R U . . .
O3 O 0.38609(17) 0.37713(15) 0.71905(9) 0.0618(9) Uani 1 1 d G . . . .
H3A H 0.3465 0.3509 0.6597 0.093 Uiso 1 1 d G U . . .
H3B H 0.4408 0.4387 0.7352 0.093 Uiso 1 1 d G U . . .
O4 O 0.40697(15) 0.43432(12) 0.40890(10) 0.0618(9) Uani 1 1 d G . . . .
H4A H 0.3528 0.4459 0.4150 0.093 Uiso 1 1 d G U . . .
H4B H 0.3722 0.3714 0.4046 0.093 Uiso 1 1 d G U . . .
O5 O 0.10178(15) 0.14606(13) 0.15629(9) 0.0678(10) Uani 1 1 d DG . . . .
H5A H 0.1453 0.1765 0.2149 0.102 Uiso 1 1 d G U . . .
O6 O 0.07472(19) 0.11874(16) 0.63767(13) 0.0594(9) Uani 1 1 d G . . . .
H6A H 0.1112 0.1102 0.6061 0.089 Uiso 1 1 d G U . . .
H6B H 0.0453 0.0613 0.6454 0.089 Uiso 1 1 d G U . . .
O7 O 0.0126(2) -0.05301(12) 0.17073(12) 0.0822(12) Uani 1 1 d DG . . . .
H7A H 0.0150 -0.0212 0.2218 0.123 Uiso 1 1 d G U . . .
H7B H 0.0439 -0.0897 0.1848 0.123 Uiso 1 1 d G U . . .
O8 O 0.2655(2) 0.26634(18) 0.79812(11) 0.0908(14) Uani 1 1 d DG . . . .
H8A H 0.3004 0.2854 0.8574 0.136 Uiso 1 1 d G U . . .
O9 O 0.41486(19) 0.45707(14) 0.24626(12) 0.0971(15) Uani 1 1 d G . . . .
H9A H 0.3705 0.3982 0.2008 0.146 Uiso 1 1 d G U . . .
H9B H 0.3994 0.4468 0.2914 0.146 Uiso 1 1 d G U . . .
O11 O 0.24145(18) 0.29023(15) 0.09872(10) 0.1111(18) Uani 1 1 d G . . . .
H11A H 0.2606 0.2745 0.0582 0.167 Uiso 1 1 d G U . . .
H11B H 0.1858 0.2324 0.0900 0.167 Uiso 1 1 d DG U . . .
O10 O 0.2369(2) 0.2006(2) -0.06269(11) 0.1038(16) Uani 1 1 d DG . . . .
H10A H 0.1631 0.1604 -0.0832 0.156 Uiso 1 1 d DG U . . .
H5B H 0.062(5) 0.070(5) 0.142(4) 0.078(18) Uiso 1 1 d . . . . .
H8B H 0.204(4) 0.217(5) 0.750(4) 0.13(3) Uiso 1 1 d D . . . .
H111 H 0.3003 0.2007 -0.0408 1.9(11) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
N3 Fe1 N3' 163.31(14) . . ?
N3 Fe1 O1 75.58(12) . . ?
N3' Fe1 O1 114.84(12) . . ?
N3 Fe1 O1' 117.91(13) . . ?
N3' Fe1 O1' 75.22(13) . . ?
O1 Fe1 O1' 96.40(11) . . ?
N3 Fe1 O2' 93.46(13) . . ?
N3' Fe1 O2' 73.66(12) . . ?
O1 Fe1 O2' 92.81(12) . . ?
O1' Fe1 O2' 148.59(11) . . ?
N3 Fe1 O2 73.49(11) . . ?
N3' Fe1 O2 96.92(12) . . ?
O1 Fe1 O2 148.23(12) . . ?
O1' Fe1 O2 91.70(11) . . ?
O2' Fe1 O2 96.09(11) . . ?
C36 P1 C24 109.7(2) . . ?
C36 P1 C18 109.1(2) . . ?
C24 P1 C18 109.4(2) . . ?
C36 P1 C30 108.7(2) . . ?
C24 P1 C30 113.4(2) . . ?
C18 P1 C30 106.4(2) . . ?
N2' O2' Fe1 114.5(2) . . ?
N1' O1' Fe1 114.1(2) . . ?
N1 O1 Fe1 114.8(2) . . ?
N2 O2 Fe1 114.4(2) . . ?
C5' N5' C3' 113.4(3) . . ?
C4' N4' C5' 112.9(3) . . ?
C3 N1 O1 117.3(3) . . ?
C3 N1 C1 126.7(3) . . ?
O1 N1 C1 116.1(3) . . ?
C4 N4 C5 113.3(3) . . ?
C3 N5 C5 113.7(3) . . ?
C4' N3' C3' 116.7(4) . . ?
C4' N3' Fe1 122.4(3) . . ?
C3' N3' Fe1 119.9(3) . . ?
C5' N6' C17' 125.8(3) . . ?
C5' N6' C6' 126.2(3) . . ?
C17' N6' C6' 107.8(3) . . ?
C4 N3 C3 115.5(3) . . ?
C4 N3 Fe1 123.7(3) . . ?
C3 N3 Fe1 120.7(3) . . ?
C3' N1' O1' 117.1(3) . . ?
C3' N1' C1' 125.9(4) . . ?
O1' N1' C1' 116.9(3) . . ?
C5 N6 C17 126.6(3) . . ?
C5 N6 C6 125.7(3) . . ?
C17 N6 C6 107.6(3) . . ?
C4' N2' O2' 116.1(3) . . ?
C4' N2' C2' 125.9(4) . . ?
O2' N2' C2' 117.0(3) . . ?
C4 N2 O2 116.4(3) . . ?
C4 N2 C2 125.5(4) . . ?
O2 N2 C2 117.0(3) . . ?
N1' C3' N5' 123.7(4) . . ?
N1' C3' N3' 112.4(4) . . ?
N5' C3' N3' 123.9(4) . . ?
N5' C5' N4' 128.6(4) . . ?
N5' C5' N6' 116.1(3) . . ?
N4' C5' N6' 115.3(4) . . ?
C7' C6' C11' 121.3(4) . . ?
C7' C6' N6' 130.8(4) . . ?
C11' C6' N6' 107.9(4) . . ?
N1 C3 N5 124.4(3) . . ?
N1 C3 N3 111.4(3) . . ?
N5 C3 N3 124.2(3) . . ?
C16 C17 C12 119.7(4) . . ?
C16 C17 N6 131.3(4) . . ?
C12 C17 N6 109.0(3) . . ?
N2' C4' N3' 112.9(4) . . ?
N2' C4' N4' 122.6(4) . . ?
N3' C4' N4' 124.5(4) . . ?
C13' C12' C17' 121.0(4) . . ?
C13' C12' C11' 131.3(4) . . ?
C17' C12' C11' 107.6(4) . . ?
C10' C11' C6' 120.5(4) . . ?
C10' C11' C12' 131.3(4) . . ?
C6' C11' C12' 108.2(4) . . ?
N4 C4 N2 122.7(3) . . ?
N4 C4 N3 125.3(3) . . ?
N2 C4 N3 112.0(3) . . ?
C16' C17' C12' 120.2(4) . . ?
C16' C17' N6' 131.2(4) . . ?
C12' C17' N6' 108.5(4) . . ?
N5 C5 N4 127.9(4) . . ?
N5 C5 N6 117.0(3) . . ?
N4 C5 N6 115.1(3) . . ?
C8' C7' C6' 117.1(4) . . ?
C8' C7' H7' 121.4 . . ?
C6' C7' H7' 121.4 . . ?
C7 C6 C11 120.9(4) . . ?
C7 C6 N6 131.0(4) . . ?
C11 C6 N6 108.1(3) . . ?
C13 C12 C17 121.6(4) . . ?
C13 C12 C11 131.3(4) . . ?
C17 C12 C11 107.1(4) . . ?
N1' C1' H1'A 109.5 . . ?
N1' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
N1' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C9' C10' C11' 118.9(4) . . ?
C9' C10' H10' 120.6 . . ?
C11' C10' H10' 120.6 . . ?
C10' C9' C8' 119.8(4) . . ?
C10' C9' H9' 120.1 . . ?
C8' C9' H9' 120.1 . . ?
C10 C11 C6 120.8(4) . . ?
C10 C11 C12 131.0(4) . . ?
C6 C11 C12 108.2(4) . . ?
C7' C8' C9' 122.4(4) . . ?
C7' C8' H8' 118.8 . . ?
C9' C8' H8' 118.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C18 C19 119.8(4) . . ?
C23 C18 P1 120.5(3) . . ?
C19 C18 P1 119.6(4) . . ?
C15 C16 C17 117.6(4) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C6 C7 C8 117.3(4) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
C14' C13' C12' 118.8(4) . . ?
C14' C13' H13' 120.6 . . ?
C12' C13' H13' 120.6 . . ?
C37 C36 C41 120.6(5) . . ?
C37 C36 P1 118.6(4) . . ?
C41 C36 P1 120.6(4) . . ?
C13' C14' C15' 119.9(4) . . ?
C13' C14' H14' 120.1 . . ?
C15' C14' H14' 120.1 . . ?
C18 C23 C22 119.5(4) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C14' C15' C16' 122.1(5) . . ?
C14' C15' H15' 119.0 . . ?
C16' C15' H15' 119.0 . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C17' C16' C15' 118.0(4) . . ?
C17' C16' H16' 121.0 . . ?
C15' C16' H16' 121.0 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C35 C30 C31 120.0(5) . . ?
C35 C30 P1 121.1(4) . . ?
C31 C30 P1 118.8(4) . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C36 C37 C38 120.1(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C25 C24 C29 118.6(5) . . ?
C25 C24 P1 121.3(4) . . ?
C29 C24 P1 120.1(4) . . ?
N2' C2' H2'A 109.5 . . ?
N2' C2' H2'B 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
N2' C2' H2'C 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
C14 C15 C16 122.8(4) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C37 C38 C39 118.4(5) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 H38 120.8 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C30 C35 C34 119.1(5) . . ?
C30 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C19 C20 C21 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C40 C41 C36 119.5(5) . . ?
C40 C41 H41 120.3 . . ?
C36 C41 H41 120.3 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C28 C29 C24 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
H3A O3 H3B 109.4 . . ?
H4A O4 H4B 92.6 . . ?
H5A O5 H5B 107.8 . . ?
H6A O6 H6B 104.5 . . ?
H7A O7 H7B 104.5 . . ?
H8A O8 H8B 142.0 . . ?
H9A O9 H9B 104.5 . . ?
H11A O11 H11B 103.4 . . ?
H10A O10 H111 141.1 . . ?
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 N3 1.979(3) . ?
Fe1 N3' 1.997(3) . ?
Fe1 O1 2.028(3) . ?
Fe1 O1' 2.044(3) . ?
Fe1 O2' 2.112(3) . ?
Fe1 O2 2.119(3) . ?
P1 C36 1.792(5) . ?
P1 C24 1.797(6) . ?
P1 C18 1.799(4) . ?
P1 C30 1.806(5) . ?
O2' N2' 1.389(4) . ?
O1' N1' 1.390(4) . ?
O1 N1 1.384(4) . ?
O2 N2 1.383(4) . ?
N5' C5' 1.333(5) . ?
N5' C3' 1.339(5) . ?
N4' C4' 1.339(5) . ?
N4' C5' 1.341(5) . ?
N1 C3 1.324(5) . ?
N1 C1 1.446(5) . ?
N4 C4 1.335(5) . ?
N4 C5 1.345(5) . ?
N5 C3 1.339(5) . ?
N5 C5 1.339(5) . ?
N3' C4' 1.338(5) . ?
N3' C3' 1.350(5) . ?
N6' C5' 1.403(5) . ?
N6' C17' 1.421(5) . ?
N6' C6' 1.430(5) . ?
N3 C4 1.343(5) . ?
N3 C3 1.365(5) . ?
N1' C3' 1.318(5) . ?
N1' C1' 1.438(5) . ?
N6 C5 1.389(5) . ?
N6 C17 1.422(5) . ?
N6 C6 1.436(5) . ?
N2' C4' 1.331(5) . ?
N2' C2' 1.437(6) . ?
N2 C4 1.336(5) . ?
N2 C2 1.447(5) . ?
C6' C7' 1.386(6) . ?
C6' C11' 1.398(6) . ?
C17 C16 1.396(6) . ?
C17 C12 1.408(6) . ?
C12' C13' 1.395(6) . ?
C12' C17' 1.399(6) . ?
C12' C11' 1.444(6) . ?
C11' C10' 1.394(6) . ?
C17' C16' 1.389(6) . ?
C7' C8' 1.386(6) . ?
C7' H7' 0.9500 . ?
C6 C7 1.390(6) . ?
C6 C11 1.402(6) . ?
C12 C13 1.376(6) . ?
C12 C11 1.455(6) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C10' C9' 1.375(6) . ?
C10' H10' 0.9500 . ?
C9' C8' 1.397(6) . ?
C9' H9' 0.9500 . ?
C11 C10 1.387(6) . ?
C8' H8' 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C18 C23 1.382(6) . ?
C18 C19 1.393(6) . ?
C16 C15 1.387(6) . ?
C16 H16 0.9500 . ?
C7 C8 1.395(6) . ?
C7 H7 0.9500 . ?
C13' C14' 1.382(7) . ?
C13' H13' 0.9500 . ?
C36 C37 1.385(7) . ?
C36 C41 1.393(7) . ?
C14' C15' 1.389(7) . ?
C14' H14' 0.9500 . ?
C23 C22 1.390(6) . ?
C23 H23 0.9500 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C15' C16' 1.391(7) . ?
C15' H15' 0.9500 . ?
C10 C9 1.381(7) . ?
C10 H10 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9 0.9500 . ?
C16' H16' 0.9500 . ?
C13 C14 1.390(7) . ?
C13 H13 0.9500 . ?
C30 C35 1.386(7) . ?
C30 C31 1.391(7) . ?
C25 C26 1.369(8) . ?
C25 C24 1.386(7) . ?
C25 H25 0.9500 . ?
C37 C38 1.391(7) . ?
C37 H37 0.9500 . ?
C24 C29 1.400(7) . ?
C2' H2'A 0.9800 . ?
C2' H2'B 0.9800 . ?
C2' H2'C 0.9800 . ?
C15 C14 1.385(7) . ?
C15 H15 0.9500 . ?
C21 C20 1.374(7) . ?
C21 C22 1.384(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C38 C39 1.392(8) . ?
C38 H38 0.9500 . ?
C14 H14 0.9500 . ?
C35 C34 1.399(8) . ?
C35 H35 0.9500 . ?
C20 C19 1.371(7) . ?
C20 H20 0.9500 . ?
C39 C40 1.378(9) . ?
C39 H39 0.9500 . ?
C19 H19 0.9500 . ?
C41 C40 1.375(7) . ?
C41 H41 0.9500 . ?
C33 C32 1.366(8) . ?
C33 C34 1.374(8) . ?
C33 H33 0.9500 . ?
C31 C32 1.397(8) . ?
C31 H31 0.9500 . ?
C26 C27 1.367(8) . ?
C26 H26 0.9500 . ?
C40 H40 0.9500 . ?
C34 H34 0.9500 . ?
C29 C28 1.364(8) . ?
C29 H29 0.9500 . ?
C28 C27 1.405(8) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C32 H32 0.9500 . ?
O3 H3A 0.8706 . ?
O3 H3B 0.8704 . ?
O4 H4A 0.8870 . ?
O4 H4B 0.8694 . ?
O5 H5A 0.8689 . ?
O5 H5B 1.01(6) . ?
O6 H6A 0.8699 . ?
O6 H6B 0.8696 . ?
O7 H7A 0.8701 . ?
O7 H7B 0.8700 . ?
O8 H8A 0.8706 . ?
O8 H8B 0.88(2) . ?
O9 H9A 0.8705 . ?
O9 H9B 0.8687 . ?
O11 H11A 0.8287 . ?
O11 H11B 0.8702 . ?
O10 H10A 0.8827 . ?
O10 H111 0.861(3) . ?
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 O1 N1 C3 5.2(4) . . . . ?
Fe1 O1 N1 C1 -174.4(3) . . . . ?
Fe1 O1' N1' C3' 8.3(4) . . . . ?
Fe1 O1' N1' C1' -168.6(2) . . . . ?
Fe1 O2' N2' C4' 0.5(4) . . . . ?
Fe1 O2' N2' C2' 169.6(3) . . . . ?
Fe1 O2 N2 C4 -1.1(4) . . . . ?
Fe1 O2 N2 C2 -169.5(3) . . . . ?
O1' N1' C3' N5' 179.9(3) . . . . ?
C1' N1' C3' N5' -3.5(6) . . . . ?
O1' N1' C3' N3' -0.2(4) . . . . ?
C1' N1' C3' N3' 176.4(3) . . . . ?
C5' N5' C3' N1' -179.9(3) . . . . ?
C5' N5' C3' N3' 0.2(5) . . . . ?
C4' N3' C3' N1' -177.7(3) . . . . ?
Fe1 N3' C3' N1' -8.7(4) . . . . ?
C4' N3' C3' N5' 2.2(5) . . . . ?
Fe1 N3' C3' N5' 171.2(3) . . . . ?
C3' N5' C5' N4' -0.9(5) . . . . ?
C3' N5' C5' N6' 179.6(3) . . . . ?
C4' N4' C5' N5' -0.8(5) . . . . ?
C4' N4' C5' N6' 178.7(3) . . . . ?
C17' N6' C5' N5' -173.8(3) . . . . ?
C6' N6' C5' N5' 10.8(5) . . . . ?
C17' N6' C5' N4' 6.7(5) . . . . ?
C6' N6' C5' N4' -168.7(3) . . . . ?
C5' N6' C6' C7' -6.8(6) . . . . ?
C17' N6' C6' C7' 177.1(4) . . . . ?
C5' N6' C6' C11' 174.0(3) . . . . ?
C17' N6' C6' C11' -2.2(4) . . . . ?
O1 N1 C3 N5 176.9(4) . . . . ?
C1 N1 C3 N5 -3.6(7) . . . . ?
O1 N1 C3 N3 -2.4(5) . . . . ?
C1 N1 C3 N3 177.1(4) . . . . ?
C5 N5 C3 N1 -177.7(4) . . . . ?
C5 N5 C3 N3 1.6(6) . . . . ?
C4 N3 C3 N1 175.6(3) . . . . ?
Fe1 N3 C3 N1 -1.5(5) . . . . ?
C4 N3 C3 N5 -3.8(6) . . . . ?
Fe1 N3 C3 N5 179.1(3) . . . . ?
C5 N6 C17 C16 2.1(7) . . . . ?
C6 N6 C17 C16 180.0(5) . . . . ?
C5 N6 C17 C12 -177.0(4) . . . . ?
C6 N6 C17 C12 0.9(5) . . . . ?
O2' N2' C4' N3' -4.9(5) . . . . ?
C2' N2' C4' N3' -173.0(4) . . . . ?
O2' N2' C4' N4' 175.9(3) . . . . ?
C2' N2' C4' N4' 7.9(6) . . . . ?
C3' N3' C4' N2' 176.6(3) . . . . ?
Fe1 N3' C4' N2' 7.8(4) . . . . ?
C3' N3' C4' N4' -4.3(5) . . . . ?
Fe1 N3' C4' N4' -173.0(3) . . . . ?
C5' N4' C4' N2' -177.4(3) . . . . ?
C5' N4' C4' N3' 3.5(5) . . . . ?
C7' C6' C11' C10' 0.6(6) . . . . ?
N6' C6' C11' C10' 179.9(3) . . . . ?
C7' C6' C11' C12' -177.9(3) . . . . ?
N6' C6' C11' C12' 1.4(4) . . . . ?
C13' C12' C11' C10' -1.7(7) . . . . ?
C17' C12' C11' C10' -178.4(4) . . . . ?
C13' C12' C11' C6' 176.5(4) . . . . ?
C17' C12' C11' C6' -0.2(4) . . . . ?
C5 N4 C4 N2 178.1(4) . . . . ?
C5 N4 C4 N3 -3.0(6) . . . . ?
O2 N2 C4 N4 179.4(4) . . . . ?
C2 N2 C4 N4 -13.3(7) . . . . ?
O2 N2 C4 N3 0.4(5) . . . . ?
C2 N2 C4 N3 167.7(4) . . . . ?
C3 N3 C4 N4 4.6(6) . . . . ?
Fe1 N3 C4 N4 -178.4(3) . . . . ?
C3 N3 C4 N2 -176.4(4) . . . . ?
Fe1 N3 C4 N2 0.6(5) . . . . ?
C13' C12' C17' C16' -2.1(6) . . . . ?
C11' C12' C17' C16' 175.0(4) . . . . ?
C13' C12' C17' N6' -178.3(3) . . . . ?
C11' C12' C17' N6' -1.2(4) . . . . ?
C5' N6' C17' C16' 10.3(6) . . . . ?
C6' N6' C17' C16' -173.5(4) . . . . ?
C5' N6' C17' C12' -174.1(3) . . . . ?
C6' N6' C17' C12' 2.1(4) . . . . ?
C3 N5 C5 N4 0.2(6) . . . . ?
C3 N5 C5 N6 -178.9(3) . . . . ?
C4 N4 C5 N5 0.4(6) . . . . ?
C4 N4 C5 N6 179.6(4) . . . . ?
C17 N6 C5 N5 177.6(4) . . . . ?
C6 N6 C5 N5 0.1(6) . . . . ?
C17 N6 C5 N4 -1.7(6) . . . . ?
C6 N6 C5 N4 -179.2(4) . . . . ?
C11' C6' C7' C8' -0.2(5) . . . . ?
N6' C6' C7' C8' -179.4(4) . . . . ?
C5 N6 C6 C7 -4.2(7) . . . . ?
C17 N6 C6 C7 177.9(4) . . . . ?
C5 N6 C6 C11 177.5(4) . . . . ?
C17 N6 C6 C11 -0.4(5) . . . . ?
C16 C17 C12 C13 -0.9(7) . . . . ?
N6 C17 C12 C13 178.3(4) . . . . ?
C16 C17 C12 C11 179.7(4) . . . . ?
N6 C17 C12 C11 -1.1(5) . . . . ?
C6' C11' C10' C9' -0.8(6) . . . . ?
C12' C11' C10' C9' 177.3(4) . . . . ?
C11' C10' C9' C8' 0.7(6) . . . . ?
C7 C6 C11 C10 0.5(7) . . . . ?
N6 C6 C11 C10 179.0(4) . . . . ?
C7 C6 C11 C12 -178.8(4) . . . . ?
N6 C6 C11 C12 -0.3(5) . . . . ?
C13 C12 C11 C10 2.4(9) . . . . ?
C17 C12 C11 C10 -178.4(5) . . . . ?
C13 C12 C11 C6 -178.4(5) . . . . ?
C17 C12 C11 C6 0.8(5) . . . . ?
C6' C7' C8' C9' 0.2(6) . . . . ?
C10' C9' C8' C7' -0.4(6) . . . . ?
C36 P1 C18 C23 -0.6(5) . . . . ?
C24 P1 C18 C23 119.5(4) . . . . ?
C30 P1 C18 C23 -117.7(4) . . . . ?
C36 P1 C18 C19 176.1(4) . . . . ?
C24 P1 C18 C19 -63.9(5) . . . . ?
C30 P1 C18 C19 59.0(5) . . . . ?
C12 C17 C16 C15 1.3(7) . . . . ?
N6 C17 C16 C15 -177.7(4) . . . . ?
C11 C6 C7 C8 -0.7(7) . . . . ?
N6 C6 C7 C8 -178.9(4) . . . . ?
C17' C12' C13' C14' 0.6(6) . . . . ?
C11' C12' C13' C14' -175.7(4) . . . . ?
C24 P1 C36 C37 162.2(3) . . . . ?
C18 P1 C36 C37 -78.0(4) . . . . ?
C30 P1 C36 C37 37.7(4) . . . . ?
C24 P1 C36 C41 -24.0(4) . . . . ?
C18 P1 C36 C41 95.8(4) . . . . ?
C30 P1 C36 C41 -148.5(4) . . . . ?
C12' C13' C14' C15' 1.3(6) . . . . ?
C19 C18 C23 C22 -0.1(7) . . . . ?
P1 C18 C23 C22 176.5(4) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C13' C14' C15' C16' -1.9(7) . . . . ?
C6 C11 C10 C9 0.0(7) . . . . ?
C12 C11 C10 C9 179.1(5) . . . . ?
C11 C10 C9 C8 -0.2(7) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C12' C17' C16' C15' 1.6(6) . . . . ?
N6' C17' C16' C15' 176.7(4) . . . . ?
C14' C15' C16' C17' 0.4(7) . . . . ?
C17 C12 C13 C14 -0.1(7) . . . . ?
C11 C12 C13 C14 179.0(5) . . . . ?
C36 P1 C30 C35 85.0(4) . . . . ?
C24 P1 C30 C35 -37.4(5) . . . . ?
C18 P1 C30 C35 -157.6(4) . . . . ?
C36 P1 C30 C31 -90.5(4) . . . . ?
C24 P1 C30 C31 147.1(4) . . . . ?
C18 P1 C30 C31 26.9(5) . . . . ?
C41 C36 C37 C38 -1.7(7) . . . . ?
P1 C36 C37 C38 172.1(3) . . . . ?
C26 C25 C24 C29 0.9(8) . . . . ?
C26 C25 C24 P1 -178.4(4) . . . . ?
C36 P1 C24 C25 123.1(4) . . . . ?
C18 P1 C24 C25 3.4(5) . . . . ?
C30 P1 C24 C25 -115.2(4) . . . . ?
C36 P1 C24 C29 -56.1(5) . . . . ?
C18 P1 C24 C29 -175.8(4) . . . . ?
C30 P1 C24 C29 65.6(5) . . . . ?
C17 C16 C15 C14 -0.7(8) . . . . ?
C20 C21 C22 C23 -1.3(8) . . . . ?
C18 C23 C22 C21 1.5(8) . . . . ?
C36 C37 C38 C39 1.4(7) . . . . ?
C16 C15 C14 C13 -0.3(8) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C31 C30 C35 C34 -0.3(8) . . . . ?
P1 C30 C35 C34 -175.7(4) . . . . ?
C22 C21 C20 C19 -0.3(9) . . . . ?
C37 C38 C39 C40 0.5(7) . . . . ?
C21 C20 C19 C18 1.7(9) . . . . ?
C23 C18 C19 C20 -1.5(8) . . . . ?
P1 C18 C19 C20 -178.2(4) . . . . ?
C37 C36 C41 C40 0.1(7) . . . . ?
P1 C36 C41 C40 -173.6(4) . . . . ?
C35 C30 C31 C32 0.8(8) . . . . ?
P1 C30 C31 C32 176.3(4) . . . . ?
C24 C25 C26 C27 -1.8(8) . . . . ?
C36 C41 C40 C39 1.8(7) . . . . ?
C38 C39 C40 C41 -2.1(7) . . . . ?
C32 C33 C34 C35 0.1(8) . . . . ?
C30 C35 C34 C33 -0.2(8) . . . . ?
C25 C24 C29 C28 0.3(9) . . . . ?
P1 C24 C29 C28 179.5(5) . . . . ?
C24 C29 C28 C27 -0.6(10) . . . . ?
C25 C26 C27 C28 1.5(9) . . . . ?
C29 C28 C27 C26 -0.3(10) . . . . ?
C34 C33 C32 C31 0.4(9) . . . . ?
C30 C31 C32 C33 -0.8(9) . . . . ?
