#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:41:11 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134147.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_7134147
loop_
_publ_author_name
'Buchberger, Benedikt'
'Demirel, Nemrud'
'Xie, Xiulan'
'Ivlev, Sergei I.'
'Meggers, Eric'
_publ_section_title
;
 Coordination-induced axial chirality controls the metal-centred
 configuration in a stereogenic-at-iron catalyst.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1894
_journal_page_last               1897
_journal_paper_doi               10.1039/d4cc06227b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C54 H40 F6 Fe N10, 2(F6 P) [+ solvent]'
_chemical_formula_sum            'C54 H40 F18 Fe N10 P2'
_chemical_formula_weight         1288.75
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.267(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8794(4)
_cell_length_b                   13.1256(2)
_cell_length_c                   24.0253(5)
_cell_measurement_reflns_used    49974
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.01
_cell_measurement_theta_min      2.31
_cell_volume                     6203.8(2)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Diamond v4.6.8 (Brandenburg, 2022)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      ' 824 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            91557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.311
_diffrn_source                   'Genix Mo'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.8810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         14971
_refine_ls_number_restraints     597
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0416
_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)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10398
_reflns_number_total             14971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06227b2.cif
_cod_data_source_block           HBB56
_cod_depositor_comments
'Adding full bibliography for 7134146--7134147.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134147
_shelx_shelxl_version_number     2019/1
_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   0.883
_shelx_estimated_absorpt_t_max   0.946
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 0.28887(2) 0.36203(2) 0.47818(2) 0.01654(7) Uani 1 1 d . . . . .
F1 F 0.27740(7) 0.51646(10) 0.68841(5) 0.0427(3) Uani 1 1 d . . . . .
F7 F 0.32809(6) 0.76453(10) 0.39892(5) 0.0413(3) Uani 1 1 d . . . . .
F8 F 0.40459(7) 0.83215(9) 0.46786(5) 0.0417(3) Uani 1 1 d . . . . .
F9 F 0.47490(6) 0.69757(9) 0.46238(5) 0.0384(3) Uani 1 1 d . . . . .
F10 F 0.39804(8) 0.62990(11) 0.39394(7) 0.0623(4) Uani 1 1 d . . . . .
F11 F 0.43629(7) 0.79022(11) 0.38476(6) 0.0508(4) Uani 1 1 d . . . . .
F12 F 0.36581(7) 0.67314(10) 0.47697(6) 0.0507(4) Uani 1 1 d . . . . .
N1 N 0.23301(8) 0.36362(11) 0.54028(6) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.16430(8) 0.27040(11) 0.47642(6) 0.0211(3) Uani 1 1 d . . . . .
N3 N 0.10861(8) 0.21800(12) 0.45491(7) 0.0273(4) Uani 1 1 d . . . . .
N4 N 0.12319(8) 0.19447(12) 0.40467(7) 0.0261(4) Uani 1 1 d . . . . .
N5 N 0.34152(7) 0.35005(10) 0.41456(6) 0.0176(3) Uani 1 1 d . . . . .
N6 N 0.38705(8) 0.21859(11) 0.46784(6) 0.0196(3) Uani 1 1 d . . . . .
N7 N 0.43012(8) 0.14227(11) 0.48415(7) 0.0237(3) Uani 1 1 d . . . . .
N8 N 0.41089(8) 0.11679(12) 0.53272(7) 0.0251(4) Uani 1 1 d . . . . .
N9 N 0.24487(8) 0.49150(11) 0.45157(6) 0.0194(3) Uani 1 1 d . . . . .
N10 N 0.36314(8) 0.44241(11) 0.51956(6) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.21566(12) 0.47524(17) 0.68099(9) 0.0337(5) Uani 1 1 d . . . . .
F2 F 0.21087(8) 0.41855(11) 0.72668(5) 0.0532(4) Uani 1 1 d . . . . .
F3 F 0.17108(7) 0.55119(11) 0.68238(6) 0.0506(4) Uani 1 1 d . . . . .
C2 C 0.24654(10) 0.41322(13) 0.58967(7) 0.0222(4) Uani 1 1 d . . . . .
H2 H 0.288639 0.447986 0.598474 0.027 Uiso 1 1 calc R U . . .
C12 C 0.20697(11) 0.27733(15) 0.24272(8) 0.0293(4) Uani 1 1 d . . . . .
H12 H 0.186275 0.315533 0.211259 0.035 Uiso 1 1 calc R U . . .
C13 C 0.26347(11) 0.22069(16) 0.23822(9) 0.0339(5) Uani 1 1 d . . . . .
H13 H 0.283101 0.223595 0.204461 0.041 Uiso 1 1 calc R U . . .
C14 C 0.29328(11) 0.15804(16) 0.28255(9) 0.0318(5) Uani 1 1 d . . . . .
C15 C 0.26477(10) 0.15707(14) 0.33346(8) 0.0256(4) Uani 1 1 d . . . . .
C16 C 0.34996(12) 0.09399(18) 0.27800(10) 0.0422(6) Uani 1 1 d . . . . .
H16 H 0.370772 0.096063 0.244809 0.051 Uiso 1 1 calc R U . . .
C17 C 0.37488(12) 0.02957(18) 0.32067(11) 0.0462(6) Uani 1 1 d . . . . .
H17 H 0.412784 -0.012681 0.316961 0.055 Uiso 1 1 calc R U . . .
C18 C 0.34468(12) 0.02554(16) 0.37003(11) 0.0396(5) Uani 1 1 d . . . . .
H18 H 0.361383 -0.021060 0.398999 0.047 Uiso 1 1 calc R U . . .
C19 C 0.29121(11) 0.08842(14) 0.37673(9) 0.0302(5) Uani 1 1 d . . . . .
H19 H 0.271795 0.085917 0.410601 0.036 Uiso 1 1 calc R U . . .
C20 C 0.11702(10) 0.34310(14) 0.29596(8) 0.0249(4) Uani 1 1 d . . . . .
C21 C 0.11353(10) 0.41708(14) 0.33708(8) 0.0279(4) Uani 1 1 d . . . . .
H21 H 0.151549 0.427979 0.365244 0.033 Uiso 1 1 calc R U . . .
C22 C 0.05543(12) 0.47474(16) 0.33737(9) 0.0365(5) Uani 1 1 d . . . . .
H22 H 0.053876 0.525085 0.365570 0.044 Uiso 1 1 calc R U . . .
C23 C -0.00046(12) 0.45956(18) 0.29684(10) 0.0417(6) Uani 1 1 d . . . . .
H23 H -0.040411 0.499125 0.297186 0.050 Uiso 1 1 calc R U . . .
C24 C 0.00217(11) 0.38646(18) 0.25582(9) 0.0394(5) Uani 1 1 d . . . . .
H24 H -0.036165 0.375682 0.227941 0.047 Uiso 1 1 calc R U . . .
C25 C 0.06025(11) 0.32896(16) 0.25514(8) 0.0312(5) Uani 1 1 d . . . . .
H25 H 0.061609 0.279238 0.226585 0.037 Uiso 1 1 calc R U . . .
C26 C 0.36573(11) 0.46180(16) 0.27555(8) 0.0305(5) Uani 1 1 d D U . . .
F1A F 0.3621(6) 0.4082(11) 0.2280(5) 0.0345(14) Uani 0.55(3) 1 d D U P A 1
F2A F 0.4122(7) 0.5311(9) 0.2746(4) 0.052(2) Uani 0.55(3) 1 d D U P A 1
F3A F 0.3043(5) 0.5094(10) 0.2710(4) 0.051(2) Uani 0.55(3) 1 d D U P A 1
F4A F 0.3265(10) 0.5388(10) 0.2811(5) 0.053(3) Uani 0.45(3) 1 d D U P A 2
F5A F 0.3479(10) 0.4158(15) 0.2279(6) 0.047(3) Uani 0.45(3) 1 d D U P A 2
F6A F 0.4290(5) 0.5037(11) 0.2716(5) 0.0460(19) Uani 0.45(3) 1 d D U P A 2
C27 C 0.33593(9) 0.40861(13) 0.36810(7) 0.0204(4) Uani 1 1 d . . . . .
H27 H 0.303996 0.462902 0.364243 0.025 Uiso 1 1 calc R U . . .
C28 C 0.37494(10) 0.39242(14) 0.32601(8) 0.0231(4) Uani 1 1 d D U . . .
C29 C 0.42270(10) 0.31535(14) 0.33068(8) 0.0236(4) Uani 1 1 d . . . . .
H29 H 0.449920 0.304269 0.301825 0.028 Uiso 1 1 calc R U . . .
C30 C 0.43016(9) 0.25439(14) 0.37840(8) 0.0224(4) Uani 1 1 d . . . . .
H30 H 0.462801 0.201106 0.383594 0.027 Uiso 1 1 calc R U . . .
C31 C 0.38799(9) 0.27472(13) 0.41796(7) 0.0192(4) Uani 1 1 d . . . . .
C32 C 0.34059(9) 0.24295(13) 0.50302(7) 0.0199(4) Uani 1 1 d . . . . .
C33 C 0.44892(11) 0.03648(16) 0.56577(9) 0.0354(5) Uani 1 1 d . . . . .
H33A H 0.451171 -0.024021 0.542210 0.053 Uiso 1 1 calc R U . . .
H33B H 0.425997 0.019151 0.598000 0.053 Uiso 1 1 calc R U . . .
H33C H 0.495062 0.060526 0.579241 0.053 Uiso 1 1 calc R U . . .
C34 C 0.35695(9) 0.17309(14) 0.54625(8) 0.0227(4) Uani 1 1 d . . . . .
C35 C 0.32912(10) 0.16390(14) 0.60015(8) 0.0266(4) Uani 1 1 d . . . . .
C36 C 0.27201(11) 0.10549(15) 0.60522(9) 0.0319(5) Uani 1 1 d . . . . .
C37 C 0.24504(12) 0.10953(18) 0.65706(10) 0.0413(6) Uani 1 1 d . . . . .
H37 H 0.206686 0.068708 0.661436 0.050 Uiso 1 1 calc R U . . .
C38 C 0.27203(12) 0.16897(19) 0.69972(10) 0.0440(6) Uani 1 1 d . . . . .
H38 H 0.252015 0.169904 0.733322 0.053 Uiso 1 1 calc R U . . .
C39 C 0.32946(11) 0.23027(18) 0.69604(9) 0.0365(5) Uani 1 1 d . . . . .
C40 C 0.35886(10) 0.22713(15) 0.64578(8) 0.0288(4) Uani 1 1 d . . . . .
C41 C 0.35788(14) 0.2955(2) 0.74011(9) 0.0476(6) Uani 1 1 d . . . . .
H41 H 0.338752 0.296980 0.774126 0.057 Uiso 1 1 calc R U . . .
C42 C 0.41202(14) 0.3563(2) 0.73477(10) 0.0481(6) Uani 1 1 d . . . . .
H42 H 0.429676 0.400862 0.764451 0.058 Uiso 1 1 calc R U . . .
C43 C 0.44169(13) 0.35271(18) 0.68521(9) 0.0411(6) Uani 1 1 d . . . . .
H43 H 0.479890 0.394461 0.681697 0.049 Uiso 1 1 calc R U . . .
C44 C 0.41613(11) 0.28968(16) 0.64189(8) 0.0315(5) Uani 1 1 d . . . . .
H44 H 0.437052 0.287835 0.608753 0.038 Uiso 1 1 calc R U . . .
C45 C 0.23572(11) 0.04346(15) 0.55879(10) 0.0352(5) Uani 1 1 d . . . . .
C46 C 0.26876(12) -0.01825(16) 0.52362(10) 0.0403(6) Uani 1 1 d . . . . .
H46 H 0.316974 -0.022169 0.529779 0.048 Uiso 1 1 calc R U . . .
C47 C 0.23320(14) -0.07320(17) 0.48047(12) 0.0499(7) Uani 1 1 d . . . . .
H47 H 0.256863 -0.113900 0.456950 0.060 Uiso 1 1 calc R U . . .
C48 C 0.16270(15) -0.06939(19) 0.47117(13) 0.0618(8) Uani 1 1 d . . . . .
H48 H 0.138010 -0.106908 0.441131 0.074 Uiso 1 1 calc R U . . .
C49 C 0.12890(14) -0.01115(18) 0.50559(14) 0.0597(8) Uani 1 1 d . . . . .
H49 H 0.080636 -0.009022 0.499483 0.072 Uiso 1 1 calc R U . . .
C50 C 0.16430(12) 0.04442(17) 0.54904(12) 0.0463(6) Uani 1 1 d . . . . .
H50 H 0.140040 0.083883 0.572681 0.056 Uiso 1 1 calc R U . . .
C51 C 0.21943(10) 0.56807(14) 0.44086(8) 0.0239(4) Uani 1 1 d . . . . .
C52 C 0.18658(12) 0.66576(15) 0.42718(10) 0.0406(6) Uani 1 1 d . . . . .
H52A H 0.217470 0.710405 0.410142 0.061 Uiso 1 1 calc R U . . .
H52B H 0.175206 0.697388 0.461582 0.061 Uiso 1 1 calc R U . . .
H52C H 0.144921 0.655278 0.400597 0.061 Uiso 1 1 calc R U . . .
C53 C 0.40983(10) 0.48429(14) 0.54146(8) 0.0239(4) Uani 1 1 d . . . . .
C54 C 0.46951(11) 0.53737(17) 0.56983(9) 0.0379(5) Uani 1 1 d . . . . .
H54A H 0.508415 0.490743 0.574789 0.057 Uiso 1 1 calc R U . . .
H54B H 0.460509 0.561255 0.606695 0.057 Uiso 1 1 calc R U . . .
H54C H 0.479734 0.595808 0.547073 0.057 Uiso 1 1 calc R U . . .
P1 P 0.40097(3) 0.73093(4) 0.43062(2) 0.02967(13) Uani 1 1 d . . . . .
C3 C 0.20080(10) 0.41490(14) 0.62793(8) 0.0253(4) Uani 1 1 d . . . . .
C4 C 0.13966(11) 0.36309(15) 0.61656(8) 0.0289(4) Uani 1 1 d . . . . .
H4 H 0.108278 0.363316 0.642880 0.035 Uiso 1 1 calc R U . . .
C5 C 0.12516(10) 0.31126(15) 0.56644(8) 0.0276(4) Uani 1 1 d . . . . .
H5 H 0.084025 0.274147 0.557296 0.033 Uiso 1 1 calc R U . . .
C6 C 0.17259(9) 0.31542(13) 0.53020(7) 0.0212(4) Uani 1 1 d . . . . .
C7 C 0.21387(9) 0.28231(13) 0.44261(7) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.07505(11) 0.13232(17) 0.36753(9) 0.0396(5) Uani 1 1 d . . . . .
H8A H 0.048488 0.176118 0.339498 0.059 Uiso 1 1 calc R U . . .
H8B H 0.044403 0.097313 0.389729 0.059 Uiso 1 1 calc R U . . .
H8C H 0.099952 0.081832 0.348416 0.059 Uiso 1 1 calc R U . . .
C9 C 0.18458(9) 0.23122(13) 0.39402(8) 0.0210(4) Uani 1 1 d . . . . .
C10 C 0.20846(9) 0.22282(14) 0.33886(8) 0.0218(4) Uani 1 1 d . . . . .
C11 C 0.17870(10) 0.28008(14) 0.29350(8) 0.0233(4) Uani 1 1 d . . . . .
P1_1 P 0.49826(17) 0.3286(2) 0.15345(11) 0.0331(5) Uani 0.703(4) 1 d D U P B 1
F1_1 F 0.50050(13) 0.44151(17) 0.17718(13) 0.0667(8) Uani 0.703(4) 1 d D U P B 1
F2_1 F 0.41726(13) 0.3337(3) 0.14100(11) 0.0562(8) Uani 0.703(4) 1 d D U P B 1
F3_1 F 0.49584(14) 0.21756(19) 0.12719(16) 0.0662(10) Uani 0.703(4) 1 d D U P B
1
F4_1 F 0.5795(3) 0.3242(7) 0.1638(5) 0.0448(15) Uani 0.703(4) 1 d D U P B 1
F5_1 F 0.50215(12) 0.3737(2) 0.09187(9) 0.0698(9) Uani 0.703(4) 1 d D U P B 1
F6_1 F 0.49484(15) 0.2856(3) 0.21368(11) 0.0698(10) Uani 0.703(4) 1 d D U P B 1
P1_2 P 0.4972(4) 0.3115(6) 0.1601(3) 0.0497(18) Uani 0.297(4) 1 d D U P B 2
F1_2 F 0.4745(4) 0.4199(5) 0.1394(3) 0.076(2) Uani 0.297(4) 1 d D U P B 2
F2_2 F 0.4203(3) 0.2845(6) 0.1657(4) 0.075(2) Uani 0.297(4) 1 d D U P B 2
F3_2 F 0.5183(3) 0.2001(4) 0.1795(4) 0.080(2) Uani 0.297(4) 1 d D U P B 2
F4_2 F 0.5741(6) 0.3374(16) 0.1545(11) 0.040(3) Uani 0.297(4) 1 d D U P B 2
F5_2 F 0.4866(3) 0.2722(7) 0.0964(3) 0.080(3) Uani 0.297(4) 1 d D U P B 2
F6_2 F 0.5095(3) 0.3538(6) 0.2230(2) 0.0612(18) Uani 0.297(4) 1 d D U P B 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C32 Fe1 C7 92.38(7) . . ?
C32 Fe1 N10 87.14(7) . . ?
C7 Fe1 N10 176.01(7) . . ?
C32 Fe1 N9 173.92(7) . . ?
C7 Fe1 N9 92.60(7) . . ?
N10 Fe1 N9 88.14(6) . . ?
C32 Fe1 N5 81.73(7) . . ?
C7 Fe1 N5 94.36(6) . . ?
N10 Fe1 N5 89.49(6) . . ?
N9 Fe1 N5 94.42(6) . . ?
C32 Fe1 N1 96.18(7) . . ?
C7 Fe1 N1 81.81(7) . . ?
N10 Fe1 N1 94.31(6) . . ?
N9 Fe1 N1 87.97(6) . . ?
N5 Fe1 N1 175.58(6) . . ?
C2 N1 C6 116.43(15) . . ?
C2 N1 Fe1 127.26(13) . . ?
C6 N1 Fe1 116.14(12) . . ?
N3 N2 C7 116.93(15) . . ?
N3 N2 C6 123.33(15) . . ?
C7 N2 C6 119.70(15) . . ?
N4 N3 N2 101.25(14) . . ?
N3 N4 C9 114.06(15) . . ?
N3 N4 C8 118.67(16) . . ?
C9 N4 C8 127.26(16) . . ?
C27 N5 C31 116.30(15) . . ?
C27 N5 Fe1 127.24(12) . . ?
C31 N5 Fe1 116.46(11) . . ?
N7 N6 C32 116.82(14) . . ?
N7 N6 C31 123.63(15) . . ?
C32 N6 C31 119.54(15) . . ?
N8 N7 N6 101.17(14) . . ?
N7 N8 C34 113.93(15) . . ?
N7 N8 C33 117.96(16) . . ?
C34 N8 C33 128.09(17) . . ?
C51 N9 Fe1 174.24(15) . . ?
C53 N10 Fe1 174.35(15) . . ?
F1 C1 F3 107.19(18) . . ?
F1 C1 F2 106.80(18) . . ?
F3 C1 F2 105.53(17) . . ?
F1 C1 C3 113.30(17) . . ?
F3 C1 C3 111.47(18) . . ?
F2 C1 C3 112.08(18) . . ?
N1 C2 C3 121.77(17) . . ?
C13 C12 C11 121.05(19) . . ?
C12 C13 C14 121.36(19) . . ?
C13 C14 C15 118.71(19) . . ?
C13 C14 C16 122.6(2) . . ?
C15 C14 C16 118.7(2) . . ?
C19 C15 C14 119.03(18) . . ?
C19 C15 C10 121.85(18) . . ?
C14 C15 C10 119.07(18) . . ?
C17 C16 C14 120.9(2) . . ?
C16 C17 C18 120.3(2) . . ?
C19 C18 C17 120.5(2) . . ?
C18 C19 C15 120.5(2) . . ?
C21 C20 C25 118.20(19) . . ?
C21 C20 C11 122.74(17) . . ?
C25 C20 C11 119.05(17) . . ?
C22 C21 C20 120.79(19) . . ?
C21 C22 C23 120.3(2) . . ?
C24 C23 C22 119.6(2) . . ?
C25 C24 C23 120.3(2) . . ?
C24 C25 C20 120.8(2) . . ?
F4A C26 F5A 111.2(8) . . ?
F2A C26 F1A 107.8(8) . . ?
F2A C26 F3A 107.9(4) . . ?
F1A C26 F3A 103.6(6) . . ?
F4A C26 F6A 105.3(5) . . ?
F5A C26 F6A 105.0(9) . . ?
F4A C26 C28 113.2(4) . . ?
F2A C26 C28 115.7(5) . . ?
F5A C26 C28 114.5(10) . . ?
F1A C26 C28 110.9(8) . . ?
F3A C26 C28 110.3(4) . . ?
F6A C26 C28 106.8(5) . . ?
N5 C27 C28 122.19(17) . . ?
C27 C28 C29 120.45(17) . . ?
C27 C28 C26 118.80(17) . . ?
C29 C28 C26 120.73(17) . . ?
C28 C29 C30 118.68(17) . . ?
C31 C30 C29 116.98(17) . . ?
N5 C31 C30 125.37(17) . . ?
N5 C31 N6 110.02(15) . . ?
C30 C31 N6 124.61(16) . . ?
N6 C32 C34 101.56(15) . . ?
N6 C32 Fe1 112.04(12) . . ?
C34 C32 Fe1 145.90(14) . . ?
N8 C34 C32 106.50(16) . . ?
N8 C34 C35 124.19(16) . . ?
C32 C34 C35 129.03(17) . . ?
C36 C35 C40 120.32(19) . . ?
C36 C35 C34 122.20(19) . . ?
C40 C35 C34 117.12(17) . . ?
C35 C36 C37 118.1(2) . . ?
C35 C36 C45 123.54(19) . . ?
C37 C36 C45 118.32(19) . . ?
C38 C37 C36 122.1(2) . . ?
C37 C38 C39 121.6(2) . . ?
C38 C39 C41 122.6(2) . . ?
C38 C39 C40 118.3(2) . . ?
C41 C39 C40 119.1(2) . . ?
C39 C40 C44 118.3(2) . . ?
C39 C40 C35 119.58(19) . . ?
C44 C40 C35 122.13(18) . . ?
C42 C41 C39 121.4(2) . . ?
C41 C42 C43 119.7(2) . . ?
C44 C43 C42 120.6(2) . . ?
C43 C44 C40 120.9(2) . . ?
C46 C45 C50 117.1(2) . . ?
C46 C45 C36 123.5(2) . . ?
C50 C45 C36 119.4(2) . . ?
C47 C46 C45 121.6(2) . . ?
C46 C47 C48 120.1(3) . . ?
C49 C48 C47 119.6(3) . . ?
C48 C49 C50 120.7(3) . . ?
C49 C50 C45 120.9(2) . . ?
N9 C51 C52 179.7(2) . . ?
N10 C53 C54 179.6(2) . . ?
F10 P1 F12 90.32(9) . . ?
F10 P1 F11 90.50(9) . . ?
F12 P1 F11 179.19(9) . . ?
F10 P1 F8 179.44(9) . . ?
F12 P1 F8 89.63(8) . . ?
F11 P1 F8 89.56(8) . . ?
F10 P1 F7 90.43(8) . . ?
F12 P1 F7 90.32(7) . . ?
F11 P1 F7 89.72(7) . . ?
F8 P1 F7 90.12(7) . . ?
F10 P1 F9 89.66(7) . . ?
F12 P1 F9 90.09(7) . . ?
F11 P1 F9 89.87(7) . . ?
F8 P1 F9 89.79(7) . . ?
F7 P1 F9 179.57(8) . . ?
C2 C3 C4 120.21(18) . . ?
C2 C3 C1 120.50(18) . . ?
C4 C3 C1 119.26(18) . . ?
C5 C4 C3 118.84(18) . . ?
C6 C5 C4 117.28(19) . . ?
N1 C6 C5 125.44(17) . . ?
N1 C6 N2 110.20(15) . . ?
C5 C6 N2 124.35(17) . . ?
N2 C7 C9 101.02(15) . . ?
N2 C7 Fe1 112.11(12) . . ?
C9 C7 Fe1 146.80(14) . . ?
N4 C9 C7 106.73(16) . . ?
N4 C9 C10 123.52(16) . . ?
C7 C9 C10 129.54(16) . . ?
C11 C10 C15 120.41(17) . . ?
C11 C10 C9 120.68(17) . . ?
C15 C10 C9 118.87(16) . . ?
C10 C11 C12 119.14(18) . . ?
C10 C11 C20 122.14(17) . . ?
C12 C11 C20 118.71(17) . . ?
F6_1 P1_1 F3_1 92.0(3) . . ?
F6_1 P1_1 F1_1 90.4(2) . . ?
F3_1 P1_1 F1_1 177.6(3) . . ?
F6_1 P1_1 F2_1 90.7(2) . . ?
F3_1 P1_1 F2_1 89.6(2) . . ?
F1_1 P1_1 F2_1 90.2(2) . . ?
F6_1 P1_1 F4_1 91.2(4) . . ?
F3_1 P1_1 F4_1 90.1(4) . . ?
F1_1 P1_1 F4_1 90.1(4) . . ?
F2_1 P1_1 F4_1 178.1(4) . . ?
F6_1 P1_1 F5_1 179.4(3) . . ?
F3_1 P1_1 F5_1 88.6(2) . . ?
F1_1 P1_1 F5_1 89.1(2) . . ?
F2_1 P1_1 F5_1 89.6(2) . . ?
F4_1 P1_1 F5_1 88.6(4) . . ?
F1_2 P1_2 F3_2 178.1(8) . . ?
F1_2 P1_2 F4_2 90.9(8) . . ?
F3_2 P1_2 F4_2 90.3(8) . . ?
F1_2 P1_2 F2_2 89.6(5) . . ?
F3_2 P1_2 F2_2 89.2(5) . . ?
F4_2 P1_2 F2_2 179.5(10) . . ?
F1_2 P1_2 F6_2 89.0(5) . . ?
F3_2 P1_2 F6_2 92.5(5) . . ?
F4_2 P1_2 F6_2 89.3(11) . . ?
F2_2 P1_2 F6_2 90.8(5) . . ?
F1_2 P1_2 F5_2 89.9(6) . . ?
F3_2 P1_2 F5_2 88.7(6) . . ?
F4_2 P1_2 F5_2 89.1(11) . . ?
F2_2 P1_2 F5_2 90.7(6) . . ?
F6_2 P1_2 F5_2 178.1(8) . . ?
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 C32 1.9183(18) . ?
Fe1 C7 1.9189(18) . ?
Fe1 N10 1.9645(15) . ?
Fe1 N9 1.9752(15) . ?
Fe1 N5 1.9790(14) . ?
Fe1 N1 1.9839(15) . ?
F1 C1 1.330(2) . ?
F7 P1 1.5988(13) . ?
F8 P1 1.5975(13) . ?
F9 P1 1.6158(13) . ?
F10 P1 1.5888(14) . ?
F11 P1 1.5921(13) . ?
F12 P1 1.5900(13) . ?
N1 C2 1.346(2) . ?
N1 C6 1.348(2) . ?
N2 N3 1.342(2) . ?
N2 C7 1.373(2) . ?
N2 C6 1.409(2) . ?
N3 N4 1.318(2) . ?
N4 C9 1.370(2) . ?
N4 C8 1.460(2) . ?
N5 C27 1.347(2) . ?
N5 C31 1.348(2) . ?
N6 N7 1.339(2) . ?
N6 C32 1.376(2) . ?
N6 C31 1.409(2) . ?
N7 N8 1.322(2) . ?
N8 C34 1.379(2) . ?
N8 C33 1.463(2) . ?
N9 C51 1.138(2) . ?
N10 C53 1.140(2) . ?
C1 F3 1.338(2) . ?
C1 F2 1.341(2) . ?
C1 C3 1.494(3) . ?
C2 C3 1.383(3) . ?
C12 C13 1.364(3) . ?
C12 C11 1.415(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.420(3) . ?
C14 C16 1.423(3) . ?
C15 C19 1.418(3) . ?
C15 C10 1.434(3) . ?
C16 C17 1.366(3) . ?
C17 C18 1.405(3) . ?
C18 C19 1.373(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.397(3) . ?
C20 C11 1.487(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.382(3) . ?
C24 C25 1.382(3) . ?
C26 F4A 1.296(7) . ?
C26 F2A 1.298(7) . ?
C26 F5A 1.298(9) . ?
C26 F1A 1.336(7) . ?
C26 F3A 1.362(6) . ?
C26 F6A 1.389(7) . ?
C26 C28 1.506(3) . ?
C27 C28 1.377(3) . ?
C28 C29 1.381(3) . ?
C29 C30 1.388(3) . ?
C30 C31 1.381(2) . ?
C32 C34 1.389(2) . ?
C34 C35 1.485(3) . ?
C35 C36 1.390(3) . ?
C35 C40 1.433(3) . ?
C36 C37 1.426(3) . ?
C36 C45 1.482(3) . ?
C37 C38 1.337(3) . ?
C38 C39 1.410(3) . ?
C39 C41 1.415(3) . ?
C39 C40 1.416(3) . ?
C40 C44 1.417(3) . ?
C41 C42 1.360(4) . ?
C42 C43 1.403(3) . ?
C43 C44 1.369(3) . ?
C45 C46 1.400(3) . ?
C45 C50 1.405(3) . ?
C46 C47 1.373(3) . ?
C47 C48 1.388(4) . ?
C48 C49 1.371(4) . ?
C49 C50 1.380(4) . ?
C51 C52 1.455(3) . ?
C53 C54 1.458(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.373(3) . ?
C7 C9 1.399(2) . ?
C9 C10 1.475(2) . ?
C10 C11 1.385(3) . ?
P1_1 F6_1 1.563(3) . ?
P1_1 F3_1 1.586(4) . ?
P1_1 F1_1 1.587(4) . ?
P1_1 F2_1 1.596(4) . ?
P1_1 F4_1 1.599(5) . ?
P1_1 F5_1 1.606(3) . ?
P1_2 F1_2 1.553(8) . ?
P1_2 F3_2 1.573(8) . ?
P1_2 F4_2 1.589(11) . ?
P1_2 F2_2 1.595(9) . ?
P1_2 F6_2 1.596(8) . ?
P1_2 F5_2 1.598(8) . ?
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
C7 N2 N3 N4 0.3(2) . . . . ?
C6 N2 N3 N4 178.10(16) . . . . ?
N2 N3 N4 C9 -1.0(2) . . . . ?
N2 N3 N4 C8 177.77(17) . . . . ?
C32 N6 N7 N8 -0.68(19) . . . . ?
C31 N6 N7 N8 178.23(15) . . . . ?
N6 N7 N8 C34 1.20(19) . . . . ?
N6 N7 N8 C33 -177.35(16) . . . . ?
C6 N1 C2 C3 -0.2(3) . . . . ?
Fe1 N1 C2 C3 174.80(13) . . . . ?
C11 C12 C13 C14 4.0(3) . . . . ?
C12 C13 C14 C15 -2.1(3) . . . . ?
C12 C13 C14 C16 176.5(2) . . . . ?
C13 C14 C15 C19 175.22(18) . . . . ?
C16 C14 C15 C19 -3.5(3) . . . . ?
C13 C14 C15 C10 -2.5(3) . . . . ?
C16 C14 C15 C10 178.80(18) . . . . ?
C13 C14 C16 C17 -175.9(2) . . . . ?
C15 C14 C16 C17 2.7(3) . . . . ?
C14 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
C17 C18 C19 C15 1.2(3) . . . . ?
C14 C15 C19 C18 1.6(3) . . . . ?
C10 C15 C19 C18 179.21(18) . . . . ?
C25 C20 C21 C22 0.0(3) . . . . ?
C11 C20 C21 C22 179.22(19) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C20 0.4(3) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C11 C20 C25 C24 -179.61(19) . . . . ?
C31 N5 C27 C28 0.5(2) . . . . ?
Fe1 N5 C27 C28 -179.25(13) . . . . ?
N5 C27 C28 C29 -1.2(3) . . . . ?
N5 C27 C28 C26 -179.70(17) . . . . ?
F4A C26 C28 C27 8.1(11) . . . . ?
F2A C26 C28 C27 102.6(8) . . . . ?
F5A C26 C28 C27 -120.8(10) . . . . ?
F1A C26 C28 C27 -134.3(6) . . . . ?
F3A C26 C28 C27 -20.2(8) . . . . ?
F6A C26 C28 C27 123.5(7) . . . . ?
F4A C26 C28 C29 -170.4(11) . . . . ?
F2A C26 C28 C29 -75.9(9) . . . . ?
F5A C26 C28 C29 60.6(10) . . . . ?
F1A C26 C28 C29 47.2(6) . . . . ?
F3A C26 C28 C29 161.3(8) . . . . ?
F6A C26 C28 C29 -55.1(7) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C26 C28 C29 C30 178.93(17) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C27 N5 C31 C30 0.9(3) . . . . ?
Fe1 N5 C31 C30 -179.30(14) . . . . ?
C27 N5 C31 N6 -178.60(14) . . . . ?
Fe1 N5 C31 N6 1.18(18) . . . . ?
C29 C30 C31 N5 -1.6(3) . . . . ?
C29 C30 C31 N6 177.85(16) . . . . ?
N7 N6 C31 N5 -176.39(15) . . . . ?
C32 N6 C31 N5 2.5(2) . . . . ?
N7 N6 C31 C30 4.1(3) . . . . ?
C32 N6 C31 C30 -177.04(17) . . . . ?
N7 N6 C32 C34 -0.1(2) . . . . ?
C31 N6 C32 C34 -179.02(15) . . . . ?
N7 N6 C32 Fe1 174.00(12) . . . . ?
C31 N6 C32 Fe1 -5.0(2) . . . . ?
N7 N8 C34 C32 -1.3(2) . . . . ?
C33 N8 C34 C32 177.05(18) . . . . ?
N7 N8 C34 C35 -175.64(17) . . . . ?
C33 N8 C34 C35 2.7(3) . . . . ?
N6 C32 C34 N8 0.77(19) . . . . ?
Fe1 C32 C34 N8 -169.39(19) . . . . ?
N6 C32 C34 C35 174.72(18) . . . . ?
Fe1 C32 C34 C35 4.6(4) . . . . ?
N8 C34 C35 C36 -98.1(2) . . . . ?
C32 C34 C35 C36 88.9(3) . . . . ?
N8 C34 C35 C40 88.9(2) . . . . ?
C32 C34 C35 C40 -84.1(3) . . . . ?
C40 C35 C36 C37 -0.9(3) . . . . ?
C34 C35 C36 C37 -173.76(18) . . . . ?
C40 C35 C36 C45 175.92(18) . . . . ?
C34 C35 C36 C45 3.1(3) . . . . ?
C35 C36 C37 C38 1.5(3) . . . . ?
C45 C36 C37 C38 -175.5(2) . . . . ?
C36 C37 C38 C39 -0.8(3) . . . . ?
C37 C38 C39 C41 178.5(2) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C38 C39 C40 C44 179.29(19) . . . . ?
C41 C39 C40 C44 0.3(3) . . . . ?
C38 C39 C40 C35 1.1(3) . . . . ?
C41 C39 C40 C35 -177.91(19) . . . . ?
C36 C35 C40 C39 -0.4(3) . . . . ?
C34 C35 C40 C39 172.83(17) . . . . ?
C36 C35 C40 C44 -178.49(18) . . . . ?
C34 C35 C40 C44 -5.3(3) . . . . ?
C38 C39 C41 C42 -177.9(2) . . . . ?
C40 C39 C41 C42 1.1(3) . . . . ?
C39 C41 C42 C43 -1.6(4) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C42 C43 C44 C40 0.5(3) . . . . ?
C39 C40 C44 C43 -1.0(3) . . . . ?
C35 C40 C44 C43 177.10(19) . . . . ?
C35 C36 C45 C46 44.1(3) . . . . ?
C37 C36 C45 C46 -139.1(2) . . . . ?
C35 C36 C45 C50 -136.6(2) . . . . ?
C37 C36 C45 C50 40.2(3) . . . . ?
C50 C45 C46 C47 1.8(3) . . . . ?
C36 C45 C46 C47 -178.9(2) . . . . ?
C45 C46 C47 C48 -0.7(4) . . . . ?
C46 C47 C48 C49 -0.5(4) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
C48 C49 C50 C45 0.6(4) . . . . ?
C46 C45 C50 C49 -1.7(3) . . . . ?
C36 C45 C50 C49 178.9(2) . . . . ?
N1 C2 C3 C4 1.3(3) . . . . ?
N1 C2 C3 C1 -176.68(18) . . . . ?
F1 C1 C3 C2 -5.6(3) . . . . ?
F3 C1 C3 C2 115.4(2) . . . . ?
F2 C1 C3 C2 -126.5(2) . . . . ?
F1 C1 C3 C4 176.41(18) . . . . ?
F3 C1 C3 C4 -62.6(2) . . . . ?
F2 C1 C3 C4 55.5(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C1 C3 C4 C5 177.25(19) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C2 N1 C6 C5 -1.5(3) . . . . ?
Fe1 N1 C6 C5 -177.06(15) . . . . ?
C2 N1 C6 N2 177.78(14) . . . . ?
Fe1 N1 C6 N2 2.19(19) . . . . ?
C4 C5 C6 N1 2.0(3) . . . . ?
C4 C5 C6 N2 -177.17(18) . . . . ?
N3 N2 C6 N1 -179.44(15) . . . . ?
C7 N2 C6 N1 -1.7(2) . . . . ?
N3 N2 C6 C5 -0.2(3) . . . . ?
C7 N2 C6 C5 177.57(18) . . . . ?
N3 N2 C7 C9 0.4(2) . . . . ?
C6 N2 C7 C9 -177.46(15) . . . . ?
N3 N2 C7 Fe1 178.27(12) . . . . ?
C6 N2 C7 Fe1 0.4(2) . . . . ?
N3 N4 C9 C7 1.3(2) . . . . ?
C8 N4 C9 C7 -177.32(19) . . . . ?
N3 N4 C9 C10 -173.94(16) . . . . ?
C8 N4 C9 C10 7.5(3) . . . . ?
N2 C7 C9 N4 -0.95(18) . . . . ?
Fe1 C7 C9 N4 -177.30(19) . . . . ?
N2 C7 C9 C10 173.89(18) . . . . ?
Fe1 C7 C9 C10 -2.5(4) . . . . ?
C19 C15 C10 C11 -172.31(17) . . . . ?
C14 C15 C10 C11 5.3(3) . . . . ?
C19 C15 C10 C9 10.0(3) . . . . ?
C14 C15 C10 C9 -172.39(16) . . . . ?
N4 C9 C10 C11 70.9(2) . . . . ?
C7 C9 C10 C11 -103.2(2) . . . . ?
N4 C9 C10 C15 -111.4(2) . . . . ?
C7 C9 C10 C15 74.5(2) . . . . ?
C15 C10 C11 C12 -3.6(3) . . . . ?
C9 C10 C11 C12 174.13(17) . . . . ?
C15 C10 C11 C20 175.24(17) . . . . ?
C9 C10 C11 C20 -7.1(3) . . . . ?
C13 C12 C11 C10 -1.1(3) . . . . ?
C13 C12 C11 C20 -179.94(18) . . . . ?
C21 C20 C11 C10 55.0(3) . . . . ?
C25 C20 C11 C10 -125.8(2) . . . . ?
C21 C20 C11 C12 -126.2(2) . . . . ?
C25 C20 C11 C12 53.0(3) . . . . ?
