#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:16:17 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127872.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_7127872
loop_
_publ_author_name
'Morita, Hiroki'
'Akine, Shigehisa'
'Nakamura, Takashi'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Exclusive formation of a meridional complex of a tripodand and perfect
 suppression of guest recognition.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2124
_journal_page_last               2127
_journal_paper_doi               10.1039/d1cc00146a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         C101H104B2Cl7.80F8FeN6O9
_chemical_formula_sum            'C101 H104 B2 Cl7.8 F8 Fe N6 O9'
_chemical_formula_weight         2051.88
_chemical_name_common            (C75H78N6O9)Fe(BF4)2(CHCl3)2.6(C6H6)3.9
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.866(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.518(11)
_cell_length_b                   18.722(5)
_cell_length_c                   24.326(6)
_cell_measurement_reflns_used    16545
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      3.076
_cell_volume                     19633(9)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury CCD diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63413
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.076
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             8517
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1644
_refine_ls_number_reflns         17217
_refine_ls_number_restraints     987
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0590
_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)+(0.0869P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10930
_reflns_number_total             17217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00146a2.cif
_cod_data_source_block           mo2
_cod_depositor_comments          'Adding full bibliography for 7127872.cif.'
_cod_original_cell_volume        19632(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C101 H104 B2 Cl7.80 F8 Fe N6 O9'
_cod_database_code               7127872
_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   0.809
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.30650(2) 0.07713(2) 0.10123(2) 0.02876(13) Uani 1 1 d . . . . .
C1 C 0.41433(8) 0.33002(19) 0.01424(15) 0.0449(9) Uani 1 1 d . . . . .
C2 C 0.42454(8) 0.37635(19) 0.05826(15) 0.0451(9) Uani 1 1 d . . . . .
C3 C 0.44817(8) 0.3541(2) 0.09892(15) 0.0464(9) Uani 1 1 d . . . . .
C4 C 0.46330(8) 0.2885(2) 0.09502(14) 0.0452(9) Uani 1 1 d . . . . .
C5 C 0.45418(8) 0.24432(19) 0.04932(14) 0.0424(9) Uani 1 1 d . . . . .
C6 C 0.42912(9) 0.2643(2) 0.00962(15) 0.0514(10) Uani 1 1 d . . . . .
C7 C 0.41096(9) 0.4504(2) 0.06081(17) 0.0564(10) Uani 1 1 d . . . . .
H1 H 0.4089 0.4624 0.0998 0.068 Uiso 1 1 calc R U . . .
H2 H 0.3900 0.4516 0.0390 0.068 Uiso 1 1 calc R U . . .
C8 C 0.43186(12) 0.5061(2) 0.0376(2) 0.0804(14) Uani 1 1 d . . . . .
H3 H 0.4520 0.5077 0.0611 0.121 Uiso 1 1 calc R U . . .
H4 H 0.4220 0.5532 0.0372 0.121 Uiso 1 1 calc R U . . .
H5 H 0.4348 0.4928 -0.0003 0.121 Uiso 1 1 calc R U . . .
C9 C 0.49009(9) 0.2673(2) 0.13832(17) 0.0642(12) Uani 1 1 d . . . . .
H6 H 0.4923 0.2147 0.1387 0.077 Uiso 1 1 calc R U . . .
H7 H 0.4858 0.2826 0.1755 0.077 Uiso 1 1 calc R U . . .
C10 C 0.52046(10) 0.3019(3) 0.1258(2) 0.1008(19) Uani 1 1 d D . . . .
H8 H 0.5255 0.2841 0.0902 0.151 Uiso 1 1 calc R U . . .
H9 H 0.5373 0.2897 0.1553 0.151 Uiso 1 1 calc R U . . .
H10 H 0.5179 0.3539 0.1240 0.151 Uiso 1 1 calc R U . . .
C11 C 0.41926(14) 0.2198(3) -0.0423(3) 0.057(2) Uani 0.757(9) 1 d D U P A 1
H11 H 0.4118 0.2514 -0.0740 0.068 Uiso 0.757(9) 1 calc R U P A 1
H12 H 0.4370 0.1917 -0.0519 0.068 Uiso 0.757(9) 1 calc R U P A 1
C12 C 0.39362(16) 0.1706(3) -0.0300(2) 0.069(2) Uani 0.757(9) 1 d D U P A 1
H13 H 0.3868 0.1413 -0.0628 0.104 Uiso 0.757(9) 1 calc R U P A 1
H14 H 0.4013 0.1396 0.0013 0.104 Uiso 0.757(9) 1 calc R U P A 1
H15 H 0.3761 0.1990 -0.0207 0.104 Uiso 0.757(9) 1 calc R U P A 1
C13 C 0.4117(4) 0.1963(9) -0.0243(5) 0.027(4) Uani 0.243(9) 1 d D U P A 2
H16 H 0.4199 0.1508 -0.0076 0.032 Uiso 0.243(9) 1 calc R U P A 2
H17 H 0.3891 0.1981 -0.0223 0.032 Uiso 0.243(9) 1 calc R U P A 2
C14 C 0.4176(4) 0.2010(7) -0.0845(5) 0.038(4) Uani 0.243(9) 1 d D U P A 2
H18 H 0.4073 0.1609 -0.1055 0.057 Uiso 0.243(9) 1 calc R U P A 2
H19 H 0.4092 0.2460 -0.1006 0.057 Uiso 0.243(9) 1 calc R U P A 2
H20 H 0.4399 0.1989 -0.0860 0.057 Uiso 0.243(9) 1 calc R U P A 2
C15 C 0.38565(8) 0.3495(2) -0.02619(15) 0.0484(9) Uani 1 1 d . . . . .
H21 H 0.3786 0.3073 -0.0490 0.058 Uiso 1 1 calc R U . . .
H22 H 0.3687 0.3640 -0.0053 0.058 Uiso 1 1 calc R U . . .
C16 C 0.45576(9) 0.3987(2) 0.15114(17) 0.0588(11) Uani 1 1 d . . . . .
H23 H 0.4772 0.3892 0.1690 0.071 Uiso 1 1 calc R U . . .
H24 H 0.4537 0.4503 0.1423 0.071 Uiso 1 1 calc R U . . .
C17 C 0.47117(9) 0.1749(2) 0.04376(15) 0.0487(9) Uani 1 1 d . . . . .
H25 H 0.4675 0.1583 0.0048 0.058 Uiso 1 1 calc R U . . .
H26 H 0.4937 0.1821 0.0543 0.058 Uiso 1 1 calc R U . . .
O1 O 0.39270(5) 0.40776(13) -0.06219(10) 0.0482(6) Uani 1 1 d . . . . .
O2 O 0.43346(5) 0.37745(14) 0.18746(10) 0.0567(7) Uani 1 1 d . . . . .
O3 O 0.46013(6) 0.12238(13) 0.07940(10) 0.0527(7) Uani 1 1 d . . . . .
C18 C 0.36704(8) 0.42844(18) -0.09920(15) 0.0442(9) Uani 1 1 d . . . . .
C19 C 0.36707(9) 0.41696(19) -0.15519(16) 0.0482(9) Uani 1 1 d . . . . .
H27 H 0.3842 0.3936 -0.1678 0.058 Uiso 1 1 calc R U . . .
C20 C 0.34231(10) 0.4393(2) -0.19326(16) 0.0546(10) Uani 1 1 d . . . . .
H28 H 0.3426 0.4318 -0.2318 0.066 Uiso 1 1 calc R U . . .
C21 C 0.31718(9) 0.4726(2) -0.17503(16) 0.0515(10) Uani 1 1 d . . . . .
H29 H 0.3001 0.4875 -0.2011 0.062 Uiso 1 1 calc R U . . .
C22 C 0.31677(9) 0.48424(19) -0.11905(15) 0.0471(9) Uani 1 1 d . . . . .
H30 H 0.2995 0.5074 -0.1070 0.057 Uiso 1 1 calc R U . . .
C23 C 0.34151(8) 0.46233(18) -0.08009(14) 0.0420(8) Uani 1 1 d . . . . .
C24 C 0.43565(8) 0.4092(2) 0.23850(16) 0.0543(11) Uani 1 1 d . . . . .
C25 C 0.45922(9) 0.4550(2) 0.25947(18) 0.0675(13) Uani 1 1 d . . . . .
H31 H 0.4755 0.4656 0.2384 0.081 Uiso 1 1 calc R U . . .
C26 C 0.45914(10) 0.4858(3) 0.31187(19) 0.0730(14) Uani 1 1 d . . . . .
H32 H 0.4755 0.5170 0.3263 0.088 Uiso 1 1 calc R U . . .
C27 C 0.43595(10) 0.4715(2) 0.34237(17) 0.0669(12) Uani 1 1 d . . . . .
H33 H 0.4360 0.4930 0.3778 0.080 Uiso 1 1 calc R U . . .
C28 C 0.41192(9) 0.4250(2) 0.32157(16) 0.0566(11) Uani 1 1 d . . . . .
H34 H 0.3959 0.4147 0.3433 0.068 Uiso 1 1 calc R U . . .
C29 C 0.41121(9) 0.3940(2) 0.26989(15) 0.0512(10) Uani 1 1 d . . . . .
C30 C 0.47709(9) 0.0598(2) 0.08348(17) 0.0549(10) Uani 1 1 d . . . . .
C31 C 0.50255(10) 0.0528(3) 0.12378(19) 0.0740(13) Uani 1 1 d . . . . .
H35 H 0.5089 0.0922 0.1473 0.089 Uiso 1 1 calc R U . . .
C32 C 0.51905(12) -0.0106(3) 0.1305(2) 0.0892(17) Uani 1 1 d . . . . .
H36 H 0.5367 -0.0149 0.1581 0.107 Uiso 1 1 calc R U . . .
C33 C 0.50940(12) -0.0672(3) 0.0965(2) 0.0796(16) Uani 1 1 d . . . . .
H37 H 0.5204 -0.1111 0.1012 0.095 Uiso 1 1 calc R U . . .
C34 C 0.48418(10) -0.0619(2) 0.05545(17) 0.0632(12) Uani 1 1 d . . . . .
H38 H 0.4779 -0.1018 0.0325 0.076 Uiso 1 1 calc R U . . .
C35 C 0.46801(9) 0.0029(2) 0.04802(15) 0.0502(10) Uani 1 1 d . . . . .
O4 O 0.34340(5) 0.47315(12) -0.02462(9) 0.0452(6) Uani 1 1 d . . . . .
O5 O 0.38849(6) 0.34896(14) 0.24579(10) 0.0544(7) Uani 1 1 d . . . . .
O6 O 0.44298(6) 0.01490(13) 0.00810(10) 0.0507(6) Uani 1 1 d . . . . .
C36 C 0.31527(8) 0.48005(18) -0.00079(14) 0.0430(9) Uani 1 1 d . . . . .
H39 H 0.2989 0.4494 -0.0208 0.052 Uiso 1 1 calc R U . . .
H40 H 0.3080 0.5302 -0.0031 0.052 Uiso 1 1 calc R U . . .
C37 C 0.32222(8) 0.45724(18) 0.05852(14) 0.0433(9) Uani 1 1 d . . . . .
H41 H 0.3392 0.4869 0.0780 0.052 Uiso 1 1 calc R U . . .
H42 H 0.3036 0.4635 0.0773 0.052 Uiso 1 1 calc R U . . .
C38 C 0.35810(8) 0.3566(2) 0.26284(15) 0.0505(10) Uani 1 1 d . . . . .
H43 H 0.3423 0.3518 0.2297 0.061 Uiso 1 1 calc R U . . .
H44 H 0.3563 0.4053 0.2778 0.061 Uiso 1 1 calc R U . . .
C39 C 0.35104(9) 0.3039(2) 0.30542(14) 0.0500(10) Uani 1 1 d . . . . .
H45 H 0.3686 0.3011 0.3358 0.060 Uiso 1 1 calc R U . . .
H46 H 0.3324 0.3191 0.3214 0.060 Uiso 1 1 calc R U . . .
C40 C 0.43223(10) -0.0434(2) -0.02611(16) 0.0579(11) Uani 1 1 d . . . . .
H47 H 0.4234 -0.0805 -0.0038 0.070 Uiso 1 1 calc R U . . .
H48 H 0.4497 -0.0648 -0.0427 0.070 Uiso 1 1 calc R U . . .
C41 C 0.40784(10) -0.0172(2) -0.07105(15) 0.0612(11) Uani 1 1 d . . . . .
H49 H 0.4159 0.0242 -0.0900 0.073 Uiso 1 1 calc R U . . .
H50 H 0.4026 -0.0555 -0.0988 0.073 Uiso 1 1 calc R U . . .
O7 O 0.33129(5) 0.38373(11) 0.06011(8) 0.0371(5) Uani 1 1 d . . . . .
O8 O 0.34584(6) 0.23571(14) 0.27950(9) 0.0494(6) Uani 1 1 d . . . . .
O9 O 0.38093(6) 0.00317(14) -0.04818(9) 0.0507(7) Uani 1 1 d . . . . .
C42 C 0.34047(8) 0.35981(18) 0.11545(13) 0.0403(8) Uani 1 1 d . . . . .
H51 H 0.3230 0.3652 0.1373 0.048 Uiso 1 1 calc R U . . .
H52 H 0.3580 0.3890 0.1332 0.048 Uiso 1 1 calc R U . . .
C43 C 0.32943(9) 0.1881(2) 0.31053(13) 0.0508(10) Uani 1 1 d . . . . .
H53 H 0.3131 0.2146 0.3266 0.061 Uiso 1 1 calc R U . . .
H54 H 0.3439 0.1674 0.3414 0.061 Uiso 1 1 calc R U . . .
C44 C 0.35621(9) 0.0217(2) -0.08955(14) 0.0540(10) Uani 1 1 d . . . . .
H55 H 0.3492 -0.0211 -0.1116 0.065 Uiso 1 1 calc R U . . .
H56 H 0.3633 0.0576 -0.1149 0.065 Uiso 1 1 calc R U . . .
C45 C 0.35004(8) 0.28231(17) 0.11444(12) 0.0340(8) Uani 1 1 d . . . . .
C46 C 0.32791(7) 0.22862(17) 0.10436(11) 0.0311(7) Uani 1 1 d . . . . .
H57 H 0.3067 0.2417 0.0965 0.037 Uiso 1 1 calc R U . . .
N1 N 0.33546(6) 0.15848(14) 0.10530(9) 0.0298(6) Uani 1 1 d . . . . .
C47 C 0.36597(7) 0.13962(17) 0.11478(12) 0.0324(7) Uani 1 1 d . . . . .
C48 C 0.38888(8) 0.1910(2) 0.12417(14) 0.0445(9) Uani 1 1 d . . . . .
H58 H 0.4101 0.1773 0.1301 0.053 Uiso 1 1 calc R U . . .
C49 C 0.38083(8) 0.2628(2) 0.12487(13) 0.0436(9) Uani 1 1 d . . . . .
H59 H 0.3965 0.2982 0.1325 0.052 Uiso 1 1 calc R U . . .
C50 C 0.31493(8) 0.12943(19) 0.27369(12) 0.0391(8) Uani 1 1 d . . . . .
C51 C 0.31712(7) 0.13081(18) 0.21766(12) 0.0349(8) Uani 1 1 d . . . . .
H60 H 0.3285 0.1686 0.2039 0.042 Uiso 1 1 calc R U . . .
N2 N 0.30402(6) 0.08155(14) 0.18145(9) 0.0307(6) Uani 1 1 d . . . . .
C52 C 0.28756(7) 0.02715(18) 0.20106(12) 0.0340(8) Uani 1 1 d . . . . .
C53 C 0.28473(8) 0.0234(2) 0.25761(13) 0.0431(9) Uani 1 1 d . . . . .
H61 H 0.2732 -0.0143 0.2711 0.052 Uiso 1 1 calc R U . . .
C54 C 0.29858(8) 0.0744(2) 0.29396(13) 0.0429(9) Uani 1 1 d . . . . .
H62 H 0.2969 0.0716 0.3324 0.051 Uiso 1 1 calc R U . . .
C55 C 0.32973(8) 0.05168(18) -0.06279(13) 0.0398(8) Uani 1 1 d . . . . .
C56 C 0.32940(8) 0.04557(17) -0.00651(12) 0.0337(7) Uani 1 1 d . . . . .
H63 H 0.3459 0.0204 0.0148 0.040 Uiso 1 1 calc R U . . .
N3 N 0.30699(6) 0.07340(13) 0.01999(9) 0.0288(6) Uani 1 1 d . . . . .
C57 C 0.28334(7) 0.10848(16) -0.01042(12) 0.0308(7) Uani 1 1 d . . . . .
C58 C 0.28172(8) 0.11481(18) -0.06767(12) 0.0378(8) Uani 1 1 d . . . . .
H64 H 0.2646 0.1381 -0.0887 0.045 Uiso 1 1 calc R U . . .
C59 C 0.30552(9) 0.08659(18) -0.09355(13) 0.0422(9) Uani 1 1 d . . . . .
H65 H 0.3050 0.0914 -0.1325 0.051 Uiso 1 1 calc R U . . .
C60 C 0.37143(7) 0.06284(17) 0.11704(12) 0.0334(8) Uani 1 1 d . . . . .
N4 N 0.34544(6) 0.02277(14) 0.11478(9) 0.0321(6) Uani 1 1 d . . . . .
C61 C 0.34840(8) -0.04887(18) 0.11615(12) 0.0381(8) Uani 1 1 d . . . . .
H66 H 0.3301 -0.0767 0.1152 0.046 Uiso 1 1 calc R U . . .
C62 C 0.37657(8) -0.0846(2) 0.11879(13) 0.0437(9) Uani 1 1 d . . . . .
C63 C 0.40285(9) -0.0424(2) 0.11992(14) 0.0493(10) Uani 1 1 d . . . . .
H67 H 0.4226 -0.0643 0.1210 0.059 Uiso 1 1 calc R U . . .
C64 C 0.40056(8) 0.0313(2) 0.11951(13) 0.0448(9) Uani 1 1 d . . . . .
H68 H 0.4186 0.0601 0.1209 0.054 Uiso 1 1 calc R U . . .
C65 C 0.27377(7) -0.02277(17) 0.15860(12) 0.0322(7) Uani 1 1 d . . . . .
N5 N 0.27994(6) -0.00673(13) 0.10639(10) 0.0311(6) Uani 1 1 d . . . . .
C66 C 0.26757(8) -0.04889(17) 0.06439(13) 0.0348(8) Uani 1 1 d . . . . .
H69 H 0.2715 -0.0374 0.0280 0.042 Uiso 1 1 calc R U . . .
C67 C 0.24930(8) -0.10839(17) 0.07126(14) 0.0389(8) Uani 1 1 d . . . . .
C68 C 0.24382(8) -0.12468(18) 0.12425(14) 0.0417(8) Uani 1 1 d . . . . .
H70 H 0.2317 -0.1653 0.1306 0.050 Uiso 1 1 calc R U . . .
C69 C 0.25607(8) -0.08170(18) 0.16827(13) 0.0387(8) Uani 1 1 d . . . . .
H71 H 0.2523 -0.0926 0.2049 0.046 Uiso 1 1 calc R U . . .
C70 C 0.26063(7) 0.13908(17) 0.02189(12) 0.0312(7) Uani 1 1 d . . . . .
N6 N 0.26857(6) 0.13257(13) 0.07848(9) 0.0285(6) Uani 1 1 d . . . . .
C71 C 0.24856(7) 0.15854(16) 0.11092(13) 0.0318(7) Uani 1 1 d . . . . .
H72 H 0.2539 0.1543 0.1500 0.038 Uiso 1 1 calc R U . . .
C72 C 0.22061(7) 0.19107(16) 0.09126(13) 0.0335(7) Uani 1 1 d . . . . .
C73 C 0.21329(8) 0.19744(18) 0.03469(14) 0.0400(8) Uani 1 1 d . . . . .
H73 H 0.1944 0.2197 0.0195 0.048 Uiso 1 1 calc R U . . .
C74 C 0.23334(7) 0.17156(18) -0.00023(14) 0.0388(8) Uani 1 1 d . . . . .
H74 H 0.2283 0.1762 -0.0393 0.047 Uiso 1 1 calc R U . . .
C75 C 0.37757(10) -0.1646(2) 0.11887(18) 0.0646(12) Uani 1 1 d . . . . .
H75 H 0.3733 -0.1825 0.1549 0.097 Uiso 1 1 calc R U . . .
H76 H 0.3982 -0.1807 0.1122 0.097 Uiso 1 1 calc R U . . .
H77 H 0.3619 -0.1830 0.0896 0.097 Uiso 1 1 calc R U . . .
C76 C 0.23646(9) -0.15336(19) 0.02121(15) 0.0528(10) Uani 1 1 d . . . . .
H78 H 0.2506 -0.1932 0.0172 0.079 Uiso 1 1 calc R U . . .
H79 H 0.2345 -0.1237 -0.0123 0.079 Uiso 1 1 calc R U . . .
H80 H 0.2160 -0.1721 0.0265 0.079 Uiso 1 1 calc R U . . .
C77 C 0.19952(8) 0.21715(19) 0.13188(15) 0.0449(9) Uani 1 1 d . . . . .
H81 H 0.1927 0.1764 0.1524 0.067 Uiso 1 1 calc R U . . .
H82 H 0.1814 0.2410 0.1115 0.067 Uiso 1 1 calc R U . . .
H83 H 0.2109 0.2509 0.1580 0.067 Uiso 1 1 calc R U . . .
B1 B 0.2688(2) 0.3470(5) 0.2019(4) 0.0370(17) Uani 0.65(3) 1 d D U P B 1
F1 F 0.2807(3) 0.4130(3) 0.1940(6) 0.086(3) Uani 0.65(3) 1 d D U P B 1
F2 F 0.2736(4) 0.3032(5) 0.1579(4) 0.059(2) Uani 0.65(3) 1 d D U P B 1
F3 F 0.23692(19) 0.3533(8) 0.2037(6) 0.048(2) Uani 0.65(3) 1 d D U P B 1
F4 F 0.28275(18) 0.3183(8) 0.2505(2) 0.079(3) Uani 0.65(3) 1 d D U P B 1
B2 B 0.2691(4) 0.3421(9) 0.1995(7) 0.039(3) Uani 0.35(3) 1 d D U P B 2
F5 F 0.2885(3) 0.3963(13) 0.2180(9) 0.080(5) Uani 0.35(3) 1 d D U P B 2
F6 F 0.2738(6) 0.3227(13) 0.1467(6) 0.060(4) Uani 0.35(3) 1 d D U P B 2
F7 F 0.2386(3) 0.3624(13) 0.1993(12) 0.050(4) Uani 0.35(3) 1 d D U P B 2
F8 F 0.2754(5) 0.2841(13) 0.2331(12) 0.100(6) Uani 0.35(3) 1 d D U P B 2
B3 B 0.3022(3) -0.1333(6) -0.0499(4) 0.0445(19) Uani 0.56(2) 1 d D U P C 1
F9 F 0.3287(2) -0.1164(6) -0.0727(3) 0.056(2) Uani 0.56(2) 1 d D U P C 1
F10 F 0.28937(19) -0.1948(4) -0.0755(4) 0.0607(19) Uani 0.56(2) 1 d D U P C 1
F11 F 0.2802(2) -0.0775(4) -0.0617(3) 0.0508(18) Uani 0.56(2) 1 d D U P C 1
F12 F 0.3090(3) -0.1421(7) 0.0062(3) 0.063(2) Uani 0.56(2) 1 d D U P C 1
B4 B 0.3127(4) -0.1542(9) -0.0432(5) 0.064(3) Uani 0.44(2) 1 d D U P C 2
F13 F 0.3423(4) -0.1457(7) -0.0569(5) 0.079(3) Uani 0.44(2) 1 d D U P C 2
F14 F 0.2998(5) -0.2154(8) -0.0681(6) 0.103(4) Uani 0.44(2) 1 d D U P C 2
F15 F 0.2942(4) -0.0966(8) -0.0623(4) 0.075(3) Uani 0.44(2) 1 d D U P C 2
F16 F 0.3143(4) -0.1591(9) 0.0130(5) 0.094(4) Uani 0.44(2) 1 d D U P C 2
Cl1 Cl 0.23661(3) 0.20522(6) 0.29533(5) 0.0779(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19866(4) 0.20630(10) 0.38297(6) 0.1211(6) Uani 1 1 d . . . . .
Cl3 Cl 0.21663(3) 0.07094(8) 0.33615(6) 0.0965(4) Uani 1 1 d . . . . .
C78 C 0.22788(11) 0.1599(3) 0.35383(18) 0.0750(13) Uani 1 1 d . . . . .
H84 H 0.2470 0.1585 0.3819 0.090 Uiso 1 1 calc R U . . .
Cl4 Cl 0.41899(4) 0.18840(9) 0.34609(6) 0.0582(5) Uani 0.657(2) 1 d D U P D 1
Cl5 Cl 0.39920(5) 0.08616(11) 0.26025(10) 0.0724(6) Uani 0.657(2) 1 d D U P D 1
Cl6 Cl 0.44934(5) 0.18383(16) 0.24778(11) 0.0812(8) Uani 0.657(2) 1 d D U P D 1
C79 C 0.41413(15) 0.1715(4) 0.2742(3) 0.0486(12) Uani 0.657(2) 1 d D U P D 1
H85 H 0.3988 0.2068 0.2557 0.058 Uiso 0.657(2) 1 calc R U P D 1
Cl7 Cl 0.10191(10) 0.18192(16) 0.26807(12) 0.0786(12) Uani 0.354(2) 1 d D U P E
1
Cl8 Cl 0.06277(10) 0.1158(2) 0.34050(16) 0.0758(12) Uani 0.354(2) 1 d D U P E 1
Cl9 Cl 0.12256(11) 0.0534(3) 0.32850(17) 0.0715(12) Uani 0.354(2) 1 d D U P E 1
C80 C 0.0900(3) 0.1012(7) 0.2950(6) 0.053(2) Uani 0.354(2) 1 d D U P E 1
H86 H 0.0799 0.0716 0.2634 0.064 Uiso 0.354(2) 1 calc R U P E 1
Cl10 Cl 0.36980(11) 0.3333(2) 0.55071(14) 0.1030(15) Uani 0.351(2) 1 d D U P F
1
Cl11 Cl 0.35152(13) 0.3672(2) 0.43685(16) 0.0933(15) Uani 0.351(2) 1 d D U P F
1
Cl12 Cl 0.40278(13) 0.2696(4) 0.4675(3) 0.139(3) Uani 0.351(2) 1 d D U P F 1
C81 C 0.3683(3) 0.3016(7) 0.4830(5) 0.074(3) Uani 0.351(2) 1 d D U P F 1
H87 H 0.3536 0.2603 0.4796 0.088 Uiso 0.351(2) 1 calc R U P F 1
Cl13 Cl 0.00492(19) 0.0750(4) 0.0398(5) 0.166(4) Uani 0.238(2) 1 d D U P G 1
Cl14 Cl 0.03862(19) 0.1596(4) 0.1251(4) 0.140(4) Uani 0.238(2) 1 d D U P G 1
Cl15 Cl -0.00739(16) 0.2277(4) 0.0466(3) 0.093(2) Uani 0.238(2) 1 d D U P G 1
C82 C 0.0196(5) 0.1589(9) 0.0576(9) 0.106(5) Uani 0.238(2) 1 d D U P G 1
H88 H 0.0357 0.1688 0.0329 0.127 Uiso 0.238(2) 1 calc R U P G 1
C83 C 0.4585(4) 0.0825(8) 0.2446(5) 0.124(5) Uani 0.343(2) 1 d D U P D 2
H89 H 0.4739 0.0489 0.2380 0.149 Uiso 0.343(2) 1 calc R U P D 2
C84 C 0.4311(4) 0.0592(8) 0.2619(5) 0.150(7) Uani 0.343(2) 1 d D U P D 2
H90 H 0.4278 0.0097 0.2672 0.180 Uiso 0.343(2) 1 calc R U P D 2
C85 C 0.4085(4) 0.1081(11) 0.2715(6) 0.122(7) Uani 0.343(2) 1 d D U P D 2
H91 H 0.3898 0.0921 0.2834 0.146 Uiso 0.343(2) 1 calc R U P D 2
C86 C 0.4133(4) 0.1804(11) 0.2638(7) 0.121(7) Uani 0.343(2) 1 d D U P D 2
H92 H 0.3979 0.2140 0.2704 0.145 Uiso 0.343(2) 1 calc R U P D 2
C87 C 0.4407(5) 0.2039(8) 0.2464(7) 0.109(7) Uani 0.343(2) 1 d D U P D 2
H93 H 0.4440 0.2535 0.2411 0.131 Uiso 0.343(2) 1 calc R U P D 2
C88 C 0.4633(4) 0.1548(8) 0.2369(6) 0.118(5) Uani 0.343(2) 1 d D U P D 2
H94 H 0.4820 0.1708 0.2250 0.142 Uiso 0.343(2) 1 calc R U P D 2
C89 C 0.0932(2) 0.1604(3) 0.3847(3) 0.119(3) Uani 0.646(2) 1 d D U P E 2
H95 H 0.0921 0.1895 0.4164 0.143 Uiso 0.646(2) 1 calc R U P E 2
C90 C 0.1212(2) 0.1288(4) 0.3780(3) 0.109(3) Uani 0.646(2) 1 d D U P E 2
H96 H 0.1390 0.1359 0.4046 0.131 Uiso 0.646(2) 1 calc R U P E 2
C91 C 0.1225(2) 0.0866(4) 0.3316(3) 0.088(3) Uani 0.646(2) 1 d D U P E 2
H97 H 0.1415 0.0644 0.3262 0.105 Uiso 0.646(2) 1 calc R U P E 2
C92 C 0.09641(18) 0.0764(4) 0.2930(3) 0.078(3) Uani 0.646(2) 1 d D U P E 2
H98 H 0.0976 0.0472 0.2614 0.093 Uiso 0.646(2) 1 calc R U P E 2
C93 C 0.06852(17) 0.1088(4) 0.3003(4) 0.101(3) Uani 0.646(2) 1 d D U P E 2
H99 H 0.0507 0.1020 0.2736 0.121 Uiso 0.646(2) 1 calc R U P E 2
C94 C 0.0668(2) 0.1511(4) 0.3466(4) 0.125(4) Uani 0.646(2) 1 d D U P E 2
H100 H 0.0478 0.1732 0.3521 0.151 Uiso 0.646(2) 1 calc R U P E 2
C95 C 0.41310(16) 0.3303(4) 0.4533(3) 0.100(2) Uani 0.649(2) 1 d D U P F 2
H101 H 0.4326 0.3499 0.4479 0.120 Uiso 0.649(2) 1 calc R U P F 2
C96 C 0.38816(14) 0.3758(3) 0.4551(2) 0.0779(19) Uani 0.649(2) 1 d D U P F 2
H102 H 0.3906 0.4258 0.4510 0.093 Uiso 0.649(2) 1 calc R U P F 2
C97 C 0.35978(15) 0.3480(4) 0.4630(2) 0.069(2) Uani 0.649(2) 1 d D U P F 2
H103 H 0.3425 0.3786 0.4643 0.083 Uiso 0.649(2) 1 calc R U P F 2
C98 C 0.35680(15) 0.2751(3) 0.4689(2) 0.077(2) Uani 0.649(2) 1 d D U P F 2
H104 H 0.3373 0.2556 0.4743 0.092 Uiso 0.649(2) 1 calc R U P F 2
C99 C 0.38185(15) 0.2300(4) 0.4670(3) 0.0773(19) Uani 0.649(2) 1 d D U P F 2
H105 H 0.3794 0.1800 0.4711 0.093 Uiso 0.649(2) 1 calc R U P F 2
C100 C 0.41044(19) 0.2571(4) 0.4591(3) 0.135(5) Uani 0.649(2) 1 d D U P F 2
H106 H 0.4277 0.2264 0.4576 0.162 Uiso 0.649(2) 1 calc R U P F 2
C101 C -0.0084(2) 0.2401(5) 0.1037(5) 0.181(4) Uani 0.762(2) 1 d D U P G 2
H107 H -0.0198 0.2792 0.1155 0.217 Uiso 0.762(2) 1 calc R U P G 2
C102 C -0.0189(2) 0.2082(6) 0.0534(5) 0.159(5) Uani 0.762(2) 1 d D U P G 2
H108 H -0.0371 0.2251 0.0311 0.191 Uiso 0.762(2) 1 calc R U P G 2
C103 C -0.0023(3) 0.1513(6) 0.0358(4) 0.183(4) Uani 0.762(2) 1 d D U P G 2
H109 H -0.0090 0.1284 0.0014 0.219 Uiso 0.762(2) 1 calc R U P G 2
C104 C 0.0240(3) 0.1285(5) 0.0693(6) 0.163(4) Uani 0.762(2) 1 d D U P G 2
H110 H 0.0353 0.0895 0.0574 0.196 Uiso 0.762(2) 1 calc R U P G 2
C105 C 0.0343(3) 0.1604(6) 0.1194(6) 0.218(7) Uani 0.762(2) 1 d D U P G 2
H111 H 0.0526 0.1434 0.1414 0.261 Uiso 0.762(2) 1 calc R U P G 2
C106 C 0.0180(3) 0.2176(6) 0.1377(4) 0.191(5) Uani 0.762(2) 1 d D U P G 2
H112 H 0.0247 0.2404 0.1721 0.229 Uiso 0.762(2) 1 calc R U P G 2
C107 C 0.1267(2) 0.2945(4) 0.1875(4) 0.071(3) Uani 0.434(8) 1 d D U P H 1
H113 H 0.1232 0.2504 0.1683 0.085 Uiso 0.434(8) 1 calc R U P H 1
C108 C 0.1028(2) 0.3433(5) 0.1864(3) 0.067(3) Uani 0.434(8) 1 d D U P H 1
H114 H 0.0829 0.3329 0.1666 0.081 Uiso 0.434(8) 1 calc R U P H 1
C109 C 0.1079(2) 0.4078(5) 0.2143(4) 0.066(3) Uani 0.434(8) 1 d D U P H 1
H115 H 0.0916 0.4416 0.2138 0.079 Uiso 0.434(8) 1 calc R U P H 1
C110 C 0.1370(2) 0.4227(5) 0.2431(4) 0.055(3) Uani 0.434(8) 1 d D U P H 1
H116 H 0.1405 0.4668 0.2622 0.066 Uiso 0.434(8) 1 calc R U P H 1
C111 C 0.1608(2) 0.3736(5) 0.2441(4) 0.057(3) Uani 0.434(8) 1 d D U P H 1
H117 H 0.1807 0.3839 0.2639 0.068 Uiso 0.434(8) 1 calc R U P H 1
C112 C 0.1556(2) 0.3094(5) 0.2163(4) 0.070(3) Uani 0.434(8) 1 d D U P H 1
H118 H 0.1719 0.2755 0.2169 0.084 Uiso 0.434(8) 1 calc R U P H 1
C113 C 0.1189(2) 0.2615(4) 0.2306(4) 0.103(3) Uani 0.566(8) 1 d D U P H 2
H119 H 0.1101 0.2149 0.2291 0.124 Uiso 0.566(8) 1 calc R U P H 2
C114 C 0.10000(19) 0.3206(5) 0.2208(4) 0.112(4) Uani 0.566(8) 1 d D U P H 2
H120 H 0.0782 0.3144 0.2125 0.134 Uiso 0.566(8) 1 calc R U P H 2
C115 C 0.1124(2) 0.3887(5) 0.2229(4) 0.096(4) Uani 0.566(8) 1 d D U P H 2
H121 H 0.0992 0.4291 0.2161 0.115 Uiso 0.566(8) 1 calc R U P H 2
C116 C 0.1442(2) 0.3979(5) 0.2350(4) 0.073(3) Uani 0.566(8) 1 d D U P H 2
H122 H 0.1530 0.4444 0.2366 0.088 Uiso 0.566(8) 1 calc R U P H 2
C117 C 0.16303(19) 0.3383(5) 0.2448(3) 0.082(3) Uani 0.566(8) 1 d D U P H 2
H123 H 0.1849 0.3442 0.2531 0.098 Uiso 0.566(8) 1 calc R U P H 2
C118 C 0.1505(2) 0.2704(5) 0.2427(3) 0.089(3) Uani 0.566(8) 1 d D U P H 2
H124 H 0.1636 0.2300 0.2496 0.107 Uiso 0.566(8) 1 calc R U P H 2
C119 C 0.0107(4) 0.4008(8) 0.2662(7) 0.119(6) Uani 0.373(6) 1 d D U P I -1
H125 H 0.0158 0.4452 0.2840 0.143 Uiso 0.373(6) 1 calc R U P I -1
C120 C 0.0333(3) 0.3489(8) 0.2645(5) 0.117(5) Uani 0.373(6) 1 d D U P I -1
H126 H 0.0539 0.3581 0.2813 0.140 Uiso 0.373(6) 1 calc R U P I -1
C121 C 0.0262(4) 0.2839(8) 0.2387(6) 0.149(7) Uani 0.373(6) 1 d D U P I -1
H127 H 0.0418 0.2487 0.2378 0.178 Uiso 0.373(6) 1 calc R U P I -1
C122 C -0.0039(4) 0.2704(7) 0.2142(6) 0.166(8) Uani 0.373(6) 1 d D U P I -1
H128 H -0.0089 0.2260 0.1963 0.199 Uiso 0.373(6) 1 calc R U P I -1
C123 C -0.0265(4) 0.3220(8) 0.2159(6) 0.133(6) Uani 0.373(6) 1 d D U P I -1
H129 H -0.0471 0.3127 0.1991 0.159 Uiso 0.373(6) 1 calc R U P I -1
C124 C -0.0194(4) 0.3873(8) 0.2416(8) 0.118(6) Uani 0.373(6) 1 d D U P I -1
H130 H -0.0351 0.4224 0.2424 0.142 Uiso 0.373(6) 1 calc R U P I -1
C125 C 0.0287(7) 0.430(2) 0.2705(12) 0.115(12) Uani 0.127(6) 1 d D U P I -2
H131 H 0.0491 0.4466 0.2833 0.138 Uiso 0.127(6) 1 calc R U P I -2
C126 C 0.0220(8) 0.3578(19) 0.2703(9) 0.128(14) Uani 0.127(6) 1 d D U P I -2
H132 H 0.0378 0.3244 0.2829 0.153 Uiso 0.127(6) 1 calc R U P I -2
C127 C -0.0079(9) 0.3340(16) 0.2517(12) 0.137(14) Uani 0.127(6) 1 d D U P I -2
H133 H -0.0125 0.2844 0.2515 0.164 Uiso 0.127(6) 1 calc R U P I -2
C128 C -0.0309(7) 0.383(2) 0.2333(13) 0.124(13) Uani 0.127(6) 1 d D U P I -2
H134 H -0.0514 0.3670 0.2205 0.149 Uiso 0.127(6) 1 calc R U P I -2
C129 C -0.0244(8) 0.4559(18) 0.2333(17) 0.104(11) Uani 0.127(6) 1 d D U P I -2
H135 H -0.0403 0.4892 0.2207 0.125 Uiso 0.127(6) 1 calc R U P I -2
C130 C 0.0055(9) 0.4793(16) 0.2520(17) 0.115(12) Uani 0.127(6) 1 d D U P I -2
H136 H 0.0102 0.5289 0.2522 0.138 Uiso 0.127(6) 1 calc R U P I -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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
N5 Fe1 N6 87.78(10) . . ?
N5 Fe1 N4 94.41(11) . . ?
N6 Fe1 N4 173.15(9) . . ?
N5 Fe1 N2 81.83(10) . . ?
N6 Fe1 N2 95.68(10) . . ?
N4 Fe1 N2 91.06(10) . . ?
N5 Fe1 N1 173.04(10) . . ?
N6 Fe1 N1 96.47(10) . . ?
N4 Fe1 N1 82.00(11) . . ?
N2 Fe1 N1 92.24(10) . . ?
N5 Fe1 N3 97.04(10) . . ?
N6 Fe1 N3 82.00(10) . . ?
N4 Fe1 N3 91.28(10) . . ?
N2 Fe1 N3 177.47(10) . . ?
N1 Fe1 N3 89.04(9) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 C15 120.2(3) . . ?
C2 C1 C15 119.4(3) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C7 120.1(3) . . ?
C1 C2 C7 120.9(3) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 C16 119.0(3) . . ?
C4 C3 C16 119.2(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 C9 120.4(3) . . ?
C3 C4 C9 120.5(3) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C17 119.4(3) . . ?
C6 C5 C17 120.7(3) . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 C11 117.8(3) . . ?
C5 C6 C11 121.9(4) . . ?
C1 C6 C13 122.3(6) . . ?
C5 C6 C13 113.6(6) . . ?
C2 C7 C8 110.6(3) . . ?
C2 C7 H1 109.5 . . ?
C8 C7 H1 109.5 . . ?
C2 C7 H2 109.5 . . ?
C8 C7 H2 109.5 . . ?
H1 C7 H2 108.1 . . ?
C7 C8 H3 109.5 . . ?
C7 C8 H4 109.5 . . ?
H3 C8 H4 109.5 . . ?
C7 C8 H5 109.5 . . ?
H3 C8 H5 109.5 . . ?
H4 C8 H5 109.5 . . ?
C4 C9 C10 110.6(4) . . ?
C4 C9 H6 109.5 . . ?
C10 C9 H6 109.5 . . ?
C4 C9 H7 109.5 . . ?
C10 C9 H7 109.5 . . ?
H6 C9 H7 108.1 . . ?
C9 C10 H8 109.5 . . ?
C9 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C9 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C12 C11 C6 107.6(6) . . ?
C12 C11 H11 110.2 . . ?
C6 C11 H11 110.2 . . ?
C12 C11 H12 110.2 . . ?
C6 C11 H12 110.2 . . ?
H11 C11 H12 108.5 . . ?
C11 C12 H13 109.5 . . ?
C11 C12 H14 109.5 . . ?
H13 C12 H14 109.5 . . ?
C11 C12 H15 109.5 . . ?
H13 C12 H15 109.5 . . ?
H14 C12 H15 109.5 . . ?
C14 C13 C6 108.1(12) . . ?
C14 C13 H16 110.1 . . ?
C6 C13 H16 110.1 . . ?
C14 C13 H17 110.1 . . ?
C6 C13 H17 110.1 . . ?
H16 C13 H17 108.4 . . ?
C13 C14 H18 109.5 . . ?
C13 C14 H19 109.5 . . ?
H18 C14 H19 109.5 . . ?
C13 C14 H20 109.5 . . ?
H18 C14 H20 109.5 . . ?
H19 C14 H20 109.5 . . ?
O1 C15 C1 110.2(3) . . ?
O1 C15 H21 109.6 . . ?
C1 C15 H21 109.6 . . ?
O1 C15 H22 109.6 . . ?
C1 C15 H22 109.6 . . ?
H21 C15 H22 108.1 . . ?
O2 C16 C3 105.7(3) . . ?
O2 C16 H23 110.6 . . ?
C3 C16 H23 110.6 . . ?
O2 C16 H24 110.6 . . ?
C3 C16 H24 110.6 . . ?
H23 C16 H24 108.7 . . ?
O3 C17 C5 109.1(3) . . ?
O3 C17 H25 109.9 . . ?
C5 C17 H25 109.9 . . ?
O3 C17 H26 109.9 . . ?
C5 C17 H26 109.9 . . ?
H25 C17 H26 108.3 . . ?
C18 O1 C15 112.4(3) . . ?
C24 O2 C16 117.6(3) . . ?
C30 O3 C17 113.9(3) . . ?
C19 C18 O1 119.2(3) . . ?
C19 C18 C23 120.1(3) . . ?
O1 C18 C23 120.7(3) . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H27 119.8 . . ?
C20 C19 H27 119.8 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H28 120.1 . . ?
C19 C20 H28 120.1 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H29 119.9 . . ?
C20 C21 H29 119.9 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H30 119.7 . . ?
C23 C22 H30 119.7 . . ?
O4 C23 C22 124.6(3) . . ?
O4 C23 C18 116.8(3) . . ?
C22 C23 C18 118.5(3) . . ?
O2 C24 C25 124.2(4) . . ?
O2 C24 C29 115.9(3) . . ?
C25 C24 C29 119.9(3) . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H31 120.1 . . ?
C26 C25 H31 120.1 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H32 119.6 . . ?
C25 C26 H32 119.6 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H33 120.1 . . ?
C28 C27 H33 120.1 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H34 119.6 . . ?
C27 C28 H34 119.6 . . ?
O5 C29 C28 125.0(4) . . ?
O5 C29 C24 116.3(3) . . ?
C28 C29 C24 118.7(4) . . ?
C31 C30 O3 120.0(4) . . ?
C31 C30 C35 120.0(4) . . ?
O3 C30 C35 120.1(3) . . ?
C30 C31 C32 121.1(5) . . ?
C30 C31 H35 119.4 . . ?
C32 C31 H35 119.4 . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 H36 120.7 . . ?
C31 C32 H36 120.7 . . ?
C32 C33 C34 121.8(4) . . ?
C32 C33 H37 119.1 . . ?
C34 C33 H37 119.1 . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H38 120.3 . . ?
C35 C34 H38 120.3 . . ?
O6 C35 C30 116.2(3) . . ?
O6 C35 C34 124.6(4) . . ?
C30 C35 C34 119.1(4) . . ?
C23 O4 C36 118.6(3) . . ?
C29 O5 C38 116.8(3) . . ?
C35 O6 C40 117.1(3) . . ?
O4 C36 C37 107.1(3) . . ?
O4 C36 H39 110.3 . . ?
C37 C36 H39 110.3 . . ?
O4 C36 H40 110.3 . . ?
C37 C36 H40 110.3 . . ?
H39 C36 H40 108.6 . . ?
O7 C37 C36 108.6(3) . . ?
O7 C37 H41 110.0 . . ?
C36 C37 H41 110.0 . . ?
O7 C37 H42 110.0 . . ?
C36 C37 H42 110.0 . . ?
H41 C37 H42 108.3 . . ?
O5 C38 C39 114.7(3) . . ?
O5 C38 H43 108.6 . . ?
C39 C38 H43 108.6 . . ?
O5 C38 H44 108.6 . . ?
C39 C38 H44 108.6 . . ?
H43 C38 H44 107.6 . . ?
O8 C39 C38 108.6(3) . . ?
O8 C39 H45 110.0 . . ?
C38 C39 H45 110.0 . . ?
O8 C39 H46 110.0 . . ?
C38 C39 H46 110.0 . . ?
H45 C39 H46 108.3 . . ?
O6 C40 C41 108.7(3) . . ?
O6 C40 H47 109.9 . . ?
C41 C40 H47 109.9 . . ?
O6 C40 H48 109.9 . . ?
C41 C40 H48 109.9 . . ?
H47 C40 H48 108.3 . . ?
O9 C41 C40 110.1(3) . . ?
O9 C41 H49 109.6 . . ?
C40 C41 H49 109.6 . . ?
O9 C41 H50 109.6 . . ?
C40 C41 H50 109.6 . . ?
H49 C41 H50 108.2 . . ?
C42 O7 C37 111.6(2) . . ?
C43 O8 C39 112.7(3) . . ?
C44 O9 C41 112.1(3) . . ?
O7 C42 C45 109.2(2) . . ?
O7 C42 H51 109.8 . . ?
C45 C42 H51 109.8 . . ?
O7 C42 H52 109.8 . . ?
C45 C42 H52 109.8 . . ?
H51 C42 H52 108.3 . . ?
O8 C43 C50 110.0(3) . . ?
O8 C43 H53 109.7 . . ?
C50 C43 H53 109.7 . . ?
O8 C43 H54 109.7 . . ?
C50 C43 H54 109.7 . . ?
H53 C43 H54 108.2 . . ?
O9 C44 C55 109.7(3) . . ?
O9 C44 H55 109.7 . . ?
C55 C44 H55 109.7 . . ?
O9 C44 H56 109.7 . . ?
C55 C44 H56 109.7 . . ?
H55 C44 H56 108.2 . . ?
C49 C45 C46 118.2(3) . . ?
C49 C45 C42 121.0(3) . . ?
C46 C45 C42 120.8(3) . . ?
N1 C46 C45 122.5(3) . . ?
N1 C46 H57 118.7 . . ?
C45 C46 H57 118.7 . . ?
C46 N1 C47 118.9(3) . . ?
C46 N1 Fe1 126.7(2) . . ?
C47 N1 Fe1 114.2(2) . . ?
N1 C47 C48 120.8(3) . . ?
N1 C47 C60 114.3(3) . . ?
C48 C47 C60 124.8(3) . . ?
C47 C48 C49 119.9(3) . . ?
C47 C48 H58 120.1 . . ?
C49 C48 H58 120.1 . . ?
C45 C49 C48 119.7(3) . . ?
C45 C49 H59 120.2 . . ?
C48 C49 H59 120.2 . . ?
C51 C50 C54 118.4(3) . . ?
C51 C50 C43 119.7(3) . . ?
C54 C50 C43 121.9(3) . . ?
N2 C51 C50 123.6(3) . . ?
N2 C51 H60 118.2 . . ?
C50 C51 H60 118.2 . . ?
C51 N2 C52 118.5(3) . . ?
C51 N2 Fe1 126.9(2) . . ?
C52 N2 Fe1 114.6(2) . . ?
N2 C52 C53 120.0(3) . . ?
N2 C52 C65 114.5(3) . . ?
C53 C52 C65 125.5(3) . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H61 119.8 . . ?
C52 C53 H61 119.8 . . ?
C50 C54 C53 119.2(3) . . ?
C50 C54 H62 120.4 . . ?
C53 C54 H62 120.4 . . ?
C59 C55 C56 118.1(3) . . ?
C59 C55 C44 121.2(3) . . ?
C56 C55 C44 120.8(3) . . ?
N3 C56 C55 123.5(3) . . ?
N3 C56 H63 118.3 . . ?
C55 C56 H63 118.3 . . ?
C56 N3 C57 118.2(3) . . ?
C56 N3 Fe1 126.8(2) . . ?
C57 N3 Fe1 114.7(2) . . ?
N3 C57 C58 121.3(3) . . ?
N3 C57 C70 114.6(2) . . ?
C58 C57 C70 124.1(3) . . ?
C59 C58 C57 118.9(3) . . ?
C59 C58 H64 120.5 . . ?
C57 C58 H64 120.5 . . ?
C55 C59 C58 119.9(3) . . ?
C55 C59 H65 120.0 . . ?
C58 C59 H65 120.0 . . ?
N4 C60 C64 121.2(3) . . ?
N4 C60 C47 114.5(3) . . ?
C64 C60 C47 124.2(3) . . ?
C61 N4 C60 118.3(3) . . ?
C61 N4 Fe1 126.6(2) . . ?
C60 N4 Fe1 114.6(2) . . ?
N4 C61 C62 124.1(3) . . ?
N4 C61 H66 117.9 . . ?
C62 C61 H66 117.9 . . ?
C63 C62 C61 116.5(3) . . ?
C63 C62 C75 123.1(3) . . ?
C61 C62 C75 120.4(3) . . ?
C64 C63 C62 120.7(3) . . ?
C64 C63 H67 119.7 . . ?
C62 C63 H67 119.7 . . ?
C63 C64 C60 119.2(3) . . ?
C63 C64 H68 120.4 . . ?
C60 C64 H68 120.4 . . ?
N5 C65 C69 121.2(3) . . ?
N5 C65 C52 113.8(3) . . ?
C69 C65 C52 125.1(3) . . ?
C66 N5 C65 117.9(3) . . ?
C66 N5 Fe1 126.8(2) . . ?
C65 N5 Fe1 115.3(2) . . ?
N5 C66 C67 123.7(3) . . ?
N5 C66 H69 118.2 . . ?
C67 C66 H69 118.2 . . ?
C68 C67 C66 117.7(3) . . ?
C68 C67 C76 122.3(3) . . ?
C66 C67 C76 120.0(3) . . ?
C67 C68 C69 119.8(3) . . ?
C67 C68 H70 120.1 . . ?
C69 C68 H70 120.1 . . ?
C65 C69 C68 119.7(3) . . ?
C65 C69 H71 120.1 . . ?
C68 C69 H71 120.2 . . ?
C74 C70 N6 121.0(3) . . ?
C74 C70 C57 125.0(3) . . ?
N6 C70 C57 114.0(3) . . ?
C71 N6 C70 117.4(3) . . ?
C71 N6 Fe1 127.8(2) . . ?
C70 N6 Fe1 114.5(2) . . ?
N6 C71 C72 124.4(3) . . ?
N6 C71 H72 117.8 . . ?
C72 C71 H72 117.8 . . ?
C73 C72 C71 117.1(3) . . ?
C73 C72 C77 123.1(3) . . ?
C71 C72 C77 119.8(3) . . ?
C72 C73 C74 120.3(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C70 C74 C73 119.8(3) . . ?
C70 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C62 C75 H75 109.5 . . ?
C62 C75 H76 109.5 . . ?
H75 C75 H76 109.5 . . ?
C62 C75 H77 109.5 . . ?
H75 C75 H77 109.5 . . ?
H76 C75 H77 109.5 . . ?
C67 C76 H78 109.5 . . ?
C67 C76 H79 109.5 . . ?
H78 C76 H79 109.5 . . ?
C67 C76 H80 109.5 . . ?
H78 C76 H80 109.5 . . ?
H79 C76 H80 109.5 . . ?
C72 C77 H81 109.5 . . ?
C72 C77 H82 109.5 . . ?
H81 C77 H82 109.5 . . ?
C72 C77 H83 109.5 . . ?
H81 C77 H83 109.5 . . ?
H82 C77 H83 109.5 . . ?
F1 B1 F4 110.3(6) . . ?
F1 B1 F2 109.0(7) . . ?
F4 B1 F2 109.7(7) . . ?
F1 B1 F3 109.1(7) . . ?
F4 B1 F3 109.4(7) . . ?
F2 B1 F3 109.3(7) . . ?
F5 B2 F8 109.3(11) . . ?
F5 B2 F6 110.0(11) . . ?
F8 B2 F6 107.9(10) . . ?
F5 B2 F7 110.4(11) . . ?
F8 B2 F7 109.6(12) . . ?
F6 B2 F7 109.7(11) . . ?
F12 B3 F9 110.6(7) . . ?
F12 B3 F10 111.5(7) . . ?
F9 B3 F10 108.6(7) . . ?
F12 B3 F11 109.6(6) . . ?
F9 B3 F11 109.2(6) . . ?
F10 B3 F11 107.4(6) . . ?
F16 B4 F14 110.2(10) . . ?
F16 B4 F13 109.1(10) . . ?
F14 B4 F13 109.2(9) . . ?
F16 B4 F15 109.5(8) . . ?
F14 B4 F15 108.4(9) . . ?
F13 B4 F15 110.4(9) . . ?
Cl1 C78 Cl2 109.7(3) . . ?
Cl1 C78 Cl3 110.1(3) . . ?
Cl2 C78 Cl3 111.7(3) . . ?
Cl1 C78 H84 108.4 . . ?
Cl2 C78 H84 108.4 . . ?
Cl3 C78 H84 108.4 . . ?
Cl5 C79 Cl6 111.7(4) . . ?
Cl5 C79 Cl4 110.4(4) . . ?
Cl6 C79 Cl4 110.3(4) . . ?
Cl5 C79 H85 108.1 . . ?
Cl6 C79 H85 108.1 . . ?
Cl4 C79 H85 108.1 . . ?
Cl8 C80 Cl7 111.2(7) . . ?
Cl8 C80 Cl9 110.8(7) . . ?
Cl7 C80 Cl9 110.3(7) . . ?
Cl8 C80 H86 108.1 . . ?
Cl7 C80 H86 108.1 . . ?
Cl9 C80 H86 108.1 . . ?
Cl12 C81 Cl10 114.1(7) . . ?
Cl12 C81 Cl11 113.9(8) . . ?
Cl10 C81 Cl11 108.9(7) . . ?
Cl12 C81 H87 106.5 . . ?
Cl10 C81 H87 106.5 . . ?
Cl11 C81 H87 106.5 . . ?
Cl13 C82 Cl14 110.9(12) . . ?
Cl13 C82 Cl15 114.5(11) . . ?
Cl14 C82 Cl15 111.3(10) . . ?
Cl13 C82 H88 106.5 . . ?
Cl14 C82 H88 106.5 . . ?
Cl15 C82 H88 106.5 . . ?
C84 C83 C88 119.9(8) . . ?
C84 C83 H89 120.0 . . ?
C88 C83 H89 120.0 . . ?
C83 C84 C85 120.2(8) . . ?
C83 C84 H90 119.9 . . ?
C85 C84 H90 119.9 . . ?
C86 C85 C84 119.8(8) . . ?
C86 C85 H91 120.1 . . ?
C84 C85 H91 120.1 . . ?
C85 C86 C87 120.1(9) . . ?
C85 C86 H92 119.9 . . ?
C87 C86 H92 119.9 . . ?
C88 C87 C86 119.9(9) . . ?
C88 C87 H93 120.1 . . ?
C86 C87 H93 120.1 . . ?
C83 C88 C87 120.1(8) . . ?
C83 C88 H94 120.0 . . ?
C87 C88 H94 120.0 . . ?
C90 C89 C94 122.0(7) . . ?
C90 C89 H95 119.0 . . ?
C94 C89 H95 119.0 . . ?
C89 C90 C91 118.3(6) . . ?
C89 C90 H96 120.8 . . ?
C91 C90 H96 120.8 . . ?
C92 C91 C90 120.6(7) . . ?
C92 C91 H97 119.7 . . ?
C90 C91 H97 119.7 . . ?
C91 C92 C93 120.2(7) . . ?
C91 C92 H98 119.9 . . ?
C93 C92 H98 119.9 . . ?
C94 C93 C92 119.8(7) . . ?
C94 C93 H99 120.1 . . ?
C92 C93 H99 120.1 . . ?
C89 C94 C93 119.0(7) . . ?
C89 C94 H100 120.5 . . ?
C93 C94 H100 120.5 . . ?
C100 C95 C96 121.9(6) . . ?
C100 C95 H101 119.0 . . ?
C96 C95 H101 119.0 . . ?
C97 C96 C95 119.6(6) . . ?
C97 C96 H102 120.2 . . ?
C95 C96 H102 120.2 . . ?
C96 C97 C98 119.1(6) . . ?
C96 C97 H103 120.4 . . ?
C98 C97 H103 120.4 . . ?
C97 C98 C99 120.9(6) . . ?
C97 C98 H104 119.6 . . ?
C99 C98 H104 119.6 . . ?
C100 C99 C98 120.7(6) . . ?
C100 C99 H105 119.7 . . ?
C98 C99 H105 119.7 . . ?
C99 C100 C95 117.8(7) . . ?
C99 C100 H106 121.1 . . ?
C95 C100 H106 121.1 . . ?
C102 C101 C106 122.8(7) . . ?
C102 C101 H107 118.6 . . ?
C106 C101 H107 118.6 . . ?
C101 C102 C103 118.9(7) . . ?
C101 C102 H108 120.5 . . ?
C103 C102 H108 120.5 . . ?
C104 C103 C102 118.7(7) . . ?
C104 C103 H109 120.7 . . ?
C102 C103 H109 120.7 . . ?
C105 C104 C103 122.3(8) . . ?
C105 C104 H110 118.9 . . ?
C103 C104 H110 118.9 . . ?
C104 C105 C106 119.9(8) . . ?
C104 C105 H111 120.0 . . ?
C106 C105 H111 120.0 . . ?
C101 C106 C105 117.4(7) . . ?
C101 C106 H112 121.3 . . ?
C105 C106 H112 121.3 . . ?
C112 C107 C108 120.4(6) . . ?
C112 C107 H113 119.8 . . ?
C108 C107 H113 119.8 . . ?
C107 C108 C109 119.7(7) . . ?
C107 C108 H114 120.2 . . ?
C109 C108 H114 120.2 . . ?
C110 C109 C108 119.8(7) . . ?
C110 C109 H115 120.1 . . ?
C108 C109 H115 120.1 . . ?
C111 C110 C109 120.4(7) . . ?
C111 C110 H116 119.8 . . ?
C109 C110 H116 119.8 . . ?
C112 C111 C110 119.6(6) . . ?
C112 C111 H117 120.2 . . ?
C110 C111 H117 120.2 . . ?
C107 C112 C111 120.2(7) . . ?
C107 C112 H118 119.9 . . ?
C111 C112 H118 119.9 . . ?
C118 C113 C114 119.6(6) . . ?
C118 C113 H119 120.2 . . ?
C114 C113 H119 120.2 . . ?
C113 C114 C115 120.9(7) . . ?
C113 C114 H120 119.6 . . ?
C115 C114 H120 119.6 . . ?
C114 C115 C116 119.7(7) . . ?
C114 C115 H121 120.2 . . ?
C116 C115 H121 120.2 . . ?
C117 C116 C115 119.2(6) . . ?
C117 C116 H122 120.4 . . ?
C115 C116 H122 120.4 . . ?
C118 C117 C116 120.8(6) . . ?
C118 C117 H123 119.6 . . ?
C116 C117 H123 119.6 . . ?
C113 C118 C117 119.9(6) . . ?
C113 C118 H124 120.1 . . ?
C117 C118 H124 120.1 . . ?
C124 C119 C120 119.4(8) . . ?
C124 C119 H125 120.3 . . ?
C120 C119 H125 120.3 . . ?
C121 C120 C119 120.9(8) . . ?
C121 C120 H126 119.6 . . ?
C119 C120 H126 119.6 . . ?
C122 C121 C120 119.7(8) . . ?
C122 C121 H127 120.1 . . ?
C120 C121 H127 120.1 . . ?
C121 C122 C123 119.6(8) . . ?
C121 C122 H128 120.2 . . ?
C123 C122 H128 120.2 . . ?
C122 C123 C124 120.9(8) . . ?
C122 C123 H129 119.6 . . ?
C124 C123 H129 119.6 . . ?
C119 C124 C123 119.6(8) . . ?
C119 C124 H130 120.2 . . ?
C123 C124 H130 120.2 . . ?
C130 C125 C126 120.0(9) . . ?
C130 C125 H131 120.0 . . ?
C126 C125 H131 120.0 . . ?
C127 C126 C125 120.1(9) . . ?
C127 C126 H132 120.0 . . ?
C125 C126 H132 120.0 . . ?
C126 C127 C128 119.7(9) . . ?
C126 C127 H133 120.2 . . ?
C128 C127 H133 120.2 . . ?
C129 C128 C127 120.6(9) . . ?
C129 C128 H134 119.7 . . ?
C127 C128 H134 119.7 . . ?
C128 C129 C130 119.5(9) . . ?
C128 C129 H135 120.3 . . ?
C130 C129 H135 120.3 . . ?
C125 C130 C129 120.2(9) . . ?
C125 C130 H136 119.9 . . ?
C129 C130 H136 119.9 . . ?
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 N5 1.964(3) . ?
Fe1 N6 1.964(3) . ?
Fe1 N4 1.965(3) . ?
Fe1 N2 1.971(2) . ?
Fe1 N1 1.971(3) . ?
Fe1 N3 1.980(2) . ?
C1 C6 1.401(5) . ?
C1 C2 1.402(5) . ?
C1 C15 1.524(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.512(5) . ?
C3 C4 1.403(5) . ?
C3 C16 1.519(5) . ?
C4 C5 1.399(5) . ?
C4 C9 1.513(5) . ?
C5 C6 1.405(5) . ?
C5 C17 1.511(5) . ?
C6 C11 1.523(7) . ?
C6 C13 1.645(15) . ?
C7 C8 1.540(6) . ?
C7 H1 0.9900 . ?
C7 H2 0.9900 . ?
C8 H3 0.9800 . ?
C8 H4 0.9800 . ?
C8 H5 0.9800 . ?
C9 C10 1.539(6) . ?
C9 H6 0.9900 . ?
C9 H7 0.9900 . ?
C10 H8 0.9800 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
C11 C12 1.508(8) . ?
C11 H11 0.9900 . ?
C11 H12 0.9900 . ?
C12 H13 0.9800 . ?
C12 H14 0.9800 . ?
C12 H15 0.9800 . ?
C13 C14 1.523(14) . ?
C13 H16 0.9900 . ?
C13 H17 0.9900 . ?
C14 H18 0.9800 . ?
C14 H19 0.9800 . ?
C14 H20 0.9800 . ?
C15 O1 1.458(4) . ?
C15 H21 0.9900 . ?
C15 H22 0.9900 . ?
C16 O2 1.455(5) . ?
C16 H23 0.9900 . ?
C16 H24 0.9900 . ?
C17 O3 1.436(4) . ?
C17 H25 0.9900 . ?
C17 H26 0.9900 . ?
O1 C18 1.390(4) . ?
O2 C24 1.368(4) . ?
O3 C30 1.382(4) . ?
C18 C19 1.379(5) . ?
C18 C23 1.412(5) . ?
C19 C20 1.386(5) . ?
C19 H27 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H28 0.9500 . ?
C21 C22 1.382(5) . ?
C21 H29 0.9500 . ?
C22 C23 1.395(5) . ?
C22 H30 0.9500 . ?
C23 O4 1.356(4) . ?
C24 C25 1.379(5) . ?
C24 C29 1.421(5) . ?
C25 C26 1.399(5) . ?
C25 H31 0.9500 . ?
C26 C27 1.358(6) . ?
C26 H32 0.9500 . ?
C27 C28 1.401(6) . ?
C27 H33 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H34 0.9500 . ?
C29 O5 1.369(4) . ?
C30 C31 1.381(6) . ?
C30 C35 1.393(5) . ?
C31 C32 1.386(6) . ?
C31 H35 0.9500 . ?
C32 C33 1.375(7) . ?
C32 H36 0.9500 . ?
C33 C34 1.382(6) . ?
C33 H37 0.9500 . ?
C34 C35 1.400(5) . ?
C34 H38 0.9500 . ?
C35 O6 1.375(4) . ?
O4 C36 1.430(4) . ?
O5 C38 1.446(4) . ?
O6 C40 1.414(4) . ?
C36 C37 1.495(5) . ?
C36 H39 0.9900 . ?
C36 H40 0.9900 . ?
C37 O7 1.431(4) . ?
C37 H41 0.9900 . ?
C37 H42 0.9900 . ?
C38 C39 1.492(5) . ?
C38 H43 0.9900 . ?
C38 H44 0.9900 . ?
C39 O8 1.429(4) . ?
C39 H45 0.9900 . ?
C39 H46 0.9900 . ?
C40 C41 1.498(5) . ?
C40 H47 0.9900 . ?
C40 H48 0.9900 . ?
C41 O9 1.416(4) . ?
C41 H49 0.9900 . ?
C41 H50 0.9900 . ?
O7 C42 1.423(4) . ?
O8 C43 1.421(4) . ?
O9 C44 1.412(4) . ?
C42 C45 1.511(5) . ?
C42 H51 0.9900 . ?
C42 H52 0.9900 . ?
C43 C50 1.502(5) . ?
C43 H53 0.9900 . ?
C43 H54 0.9900 . ?
C44 C55 1.507(5) . ?
C44 H55 0.9900 . ?
C44 H56 0.9900 . ?
C45 C49 1.378(5) . ?
C45 C46 1.390(4) . ?
C46 N1 1.353(4) . ?
C46 H57 0.9500 . ?
N1 C47 1.363(4) . ?
C47 C48 1.382(5) . ?
C47 C60 1.457(4) . ?
C48 C49 1.389(5) . ?
C48 H58 0.9500 . ?
C49 H59 0.9500 . ?
C50 C51 1.379(4) . ?
C50 C54 1.381(5) . ?
C51 N2 1.347(4) . ?
C51 H60 0.9500 . ?
N2 C52 1.368(4) . ?
C52 C53 1.399(4) . ?
C52 C65 1.460(4) . ?
C53 C54 1.382(5) . ?
C53 H61 0.9500 . ?
C54 H62 0.9500 . ?
C55 C59 1.372(5) . ?
C55 C56 1.376(4) . ?
C56 N3 1.346(4) . ?
C56 H63 0.9500 . ?
N3 C57 1.352(4) . ?
C57 C58 1.390(4) . ?
C57 C70 1.461(4) . ?
C58 C59 1.388(5) . ?
C58 H64 0.9500 . ?
C59 H65 0.9500 . ?
C60 N4 1.352(4) . ?
C60 C64 1.392(4) . ?
N4 C61 1.347(4) . ?
C61 C62 1.390(5) . ?
C61 H66 0.9500 . ?
C62 C63 1.388(5) . ?
C62 C75 1.499(5) . ?
C63 C64 1.383(5) . ?
C63 H67 0.9500 . ?
C64 H68 0.9500 . ?
C65 N5 1.367(4) . ?
C65 C69 1.384(4) . ?
N5 C66 1.344(4) . ?
C66 C67 1.392(4) . ?
C66 H69 0.9500 . ?
C67 C68 1.377(4) . ?
C67 C76 1.522(5) . ?
C68 C69 1.386(5) . ?
C68 H70 0.9500 . ?
C69 H71 0.9500 . ?
C70 C74 1.376(4) . ?
C70 N6 1.378(4) . ?
N6 C71 1.343(4) . ?
C71 C72 1.385(4) . ?
C71 H72 0.9500 . ?
C72 C73 1.374(4) . ?
C72 C77 1.519(4) . ?
C73 C74 1.386(5) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75 0.9800 . ?
C75 H76 0.9800 . ?
C75 H77 0.9800 . ?
C76 H78 0.9800 . ?
C76 H79 0.9800 . ?
C76 H80 0.9800 . ?
C77 H81 0.9800 . ?
C77 H82 0.9800 . ?
C77 H83 0.9800 . ?
B1 F1 1.363(8) . ?
B1 F4 1.363(8) . ?
B1 F2 1.387(8) . ?
B1 F3 1.398(8) . ?
B2 F5 1.357(13) . ?
B2 F8 1.366(13) . ?
B2 F6 1.377(13) . ?
B2 F7 1.379(13) . ?
B3 F12 1.367(9) . ?
B3 F9 1.381(9) . ?
B3 F10 1.388(9) . ?
B3 F11 1.422(9) . ?
B4 F16 1.363(11) . ?
B4 F14 1.378(11) . ?
B4 F13 1.382(11) . ?
B4 F15 1.388(10) . ?
Cl1 C78 1.743(4) . ?
Cl2 C78 1.766(5) . ?
Cl3 C78 1.772(5) . ?
C78 H84 1.0000 . ?
Cl4 C79 1.761(8) . ?
Cl5 C79 1.741(7) . ?
Cl6 C79 1.756(7) . ?
C79 H85 1.0000 . ?
Cl7 C80 1.754(13) . ?
Cl8 C80 1.750(12) . ?
Cl9 C80 1.777(13) . ?
C80 H86 1.0000 . ?
Cl10 C81 1.743(12) . ?
Cl11 C81 1.755(13) . ?
Cl12 C81 1.706(13) . ?
C81 H87 1.0000 . ?
Cl13 C82 1.728(17) . ?
Cl14 C82 1.735(17) . ?
Cl15 C82 1.741(15) . ?
C82 H88 1.0000 . ?
C83 C84 1.386(5) . ?
C83 C88 1.387(5) . ?
C83 H89 0.9500 . ?
C84 C85 1.388(5) . ?
C84 H90 0.9500 . ?
C85 C86 1.387(5) . ?
C85 H91 0.9500 . ?
C86 C87 1.390(5) . ?
C86 H92 0.9500 . ?
C87 C88 1.388(5) . ?
C87 H93 0.9500 . ?
C88 H94 0.9500 . ?
C89 C90 1.382(5) . ?
C89 C94 1.384(5) . ?
C89 H95 0.9500 . ?
C90 C91 1.388(5) . ?
C90 H96 0.9500 . ?
C91 C92 1.383(5) . ?
C91 H97 0.9500 . ?
C92 C93 1.389(5) . ?
C92 H98 0.9500 . ?
C93 C94 1.388(5) . ?
C93 H99 0.9500 . ?
C94 H100 0.9500 . ?
C95 C100 1.384(5) . ?
C95 C96 1.385(5) . ?
C95 H101 0.9500 . ?
C96 C97 1.377(5) . ?
C96 H102 0.9500 . ?
C97 C98 1.380(5) . ?
C97 H103 0.9500 . ?
C98 C99 1.384(5) . ?
C98 H104 0.9500 . ?
C99 C100 1.381(5) . ?
C99 H105 0.9500 . ?
C100 H106 0.9500 . ?
C101 C102 1.382(5) . ?
C101 C106 1.387(5) . ?
C101 H107 0.9500 . ?
C102 C103 1.386(5) . ?
C102 H108 0.9500 . ?
C103 C104 1.378(5) . ?
C103 H109 0.9500 . ?
C104 C105 1.376(5) . ?
C104 H110 0.9500 . ?
C105 C106 1.390(5) . ?
C105 H111 0.9500 . ?
C106 H112 0.9500 . ?
C107 C112 1.382(5) . ?
C107 C108 1.382(5) . ?
C107 H113 0.9500 . ?
C108 C109 1.389(5) . ?
C108 H114 0.9500 . ?
C109 C110 1.387(5) . ?
C109 H115 0.9500 . ?
C110 C111 1.384(5) . ?
C110 H116 0.9500 . ?
C111 C112 1.383(5) . ?
C111 H117 0.9500 . ?
C112 H118 0.9500 . ?
C113 C118 1.376(5) . ?
C113 C114 1.379(5) . ?
C113 H119 0.9500 . ?
C114 C115 1.384(5) . ?
C114 H120 0.9500 . ?
C115 C116 1.385(5) . ?
C115 H121 0.9500 . ?
C116 C117 1.385(5) . ?
C116 H122 0.9500 . ?
C117 C118 1.382(5) . ?
C117 H123 0.9500 . ?
C118 H124 0.9500 . ?
C119 C124 1.387(5) . ?
C119 C120 1.388(5) . ?
C119 H125 0.9500 . ?
C120 C121 1.385(5) . ?
C120 H126 0.9500 . ?
C121 C122 1.384(5) . ?
C121 H127 0.9500 . ?
C122 C123 1.384(5) . ?
C122 H128 0.9500 . ?
C123 C124 1.388(5) . ?
C123 H129 0.9500 . ?
C124 H130 0.9500 . ?
C125 C130 1.390(5) . ?
C125 C126 1.390(5) . ?
C125 H131 0.9500 . ?
C126 C127 1.389(5) . ?
C126 H132 0.9500 . ?
C127 C128 1.390(5) . ?
C127 H133 0.9500 . ?
C128 C129 1.390(5) . ?
C128 H134 0.9500 . ?
C129 C130 1.391(5) . ?
C129 H135 0.9500 . ?
C130 H136 0.9500 . ?
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
C6 C1 C2 C3 -4.0(5) . . . . ?
C15 C1 C2 C3 171.8(3) . . . . ?
C6 C1 C2 C7 173.9(3) . . . . ?
C15 C1 C2 C7 -10.3(5) . . . . ?
C1 C2 C3 C4 4.1(5) . . . . ?
C7 C2 C3 C4 -173.8(3) . . . . ?
C1 C2 C3 C16 -170.3(3) . . . . ?
C7 C2 C3 C16 11.8(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C16 C3 C4 C5 173.9(3) . . . . ?
C2 C3 C4 C9 176.8(4) . . . . ?
C16 C3 C4 C9 -8.8(5) . . . . ?
C3 C4 C5 C6 -3.2(5) . . . . ?
C9 C4 C5 C6 179.5(4) . . . . ?
C3 C4 C5 C17 177.7(3) . . . . ?
C9 C4 C5 C17 0.4(5) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C15 C1 C6 C5 -175.4(3) . . . . ?
C2 C1 C6 C11 -173.6(4) . . . . ?
C15 C1 C6 C11 10.6(6) . . . . ?
C2 C1 C6 C13 156.3(7) . . . . ?
C15 C1 C6 C13 -19.5(8) . . . . ?
C4 C5 C6 C1 3.3(6) . . . . ?
C17 C5 C6 C1 -177.7(3) . . . . ?
C4 C5 C6 C11 177.0(5) . . . . ?
C17 C5 C6 C11 -3.9(6) . . . . ?
C4 C5 C6 C13 -154.6(7) . . . . ?
C17 C5 C6 C13 24.4(8) . . . . ?
C3 C2 C7 C8 80.8(5) . . . . ?
C1 C2 C7 C8 -97.1(4) . . . . ?
C5 C4 C9 C10 95.1(5) . . . . ?
C3 C4 C9 C10 -82.1(5) . . . . ?
C1 C6 C11 C12 -91.3(6) . . . . ?
C5 C6 C11 C12 94.8(5) . . . . ?
C1 C6 C13 C14 90.1(11) . . . . ?
C5 C6 C13 C14 -112.6(9) . . . . ?
C6 C1 C15 O1 -111.6(4) . . . . ?
C2 C1 C15 O1 72.6(4) . . . . ?
C2 C3 C16 O2 82.7(4) . . . . ?
C4 C3 C16 O2 -91.9(4) . . . . ?
C4 C5 C17 O3 79.3(4) . . . . ?
C6 C5 C17 O3 -99.8(4) . . . . ?
C1 C15 O1 C18 -178.8(3) . . . . ?
C3 C16 O2 C24 178.8(3) . . . . ?
C5 C17 O3 C30 -171.5(3) . . . . ?
C15 O1 C18 C19 -113.3(3) . . . . ?
C15 O1 C18 C23 68.2(4) . . . . ?
O1 C18 C19 C20 -177.7(3) . . . . ?
C23 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C22 C23 O4 178.3(3) . . . . ?
C21 C22 C23 C18 0.4(5) . . . . ?
C19 C18 C23 O4 -178.7(3) . . . . ?
O1 C18 C23 O4 -0.2(5) . . . . ?
C19 C18 C23 C22 -0.6(5) . . . . ?
O1 C18 C23 C22 177.9(3) . . . . ?
C16 O2 C24 C25 -6.1(6) . . . . ?
C16 O2 C24 C29 172.3(3) . . . . ?
O2 C24 C25 C26 178.9(4) . . . . ?
C29 C24 C25 C26 0.6(6) . . . . ?
C24 C25 C26 C27 -0.4(7) . . . . ?
C25 C26 C27 C28 0.6(7) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C27 C28 C29 O5 -178.9(4) . . . . ?
C27 C28 C29 C24 1.1(6) . . . . ?
O2 C24 C29 O5 0.6(5) . . . . ?
C25 C24 C29 O5 179.0(4) . . . . ?
O2 C24 C29 C28 -179.4(3) . . . . ?
C25 C24 C29 C28 -0.9(6) . . . . ?
C17 O3 C30 C31 89.2(4) . . . . ?
C17 O3 C30 C35 -92.7(4) . . . . ?
O3 C30 C31 C32 176.8(4) . . . . ?
C35 C30 C31 C32 -1.3(7) . . . . ?
C30 C31 C32 C33 -0.6(7) . . . . ?
C31 C32 C33 C34 1.1(8) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C31 C30 C35 O6 -178.2(3) . . . . ?
O3 C30 C35 O6 3.6(5) . . . . ?
C31 C30 C35 C34 2.7(6) . . . . ?
O3 C30 C35 C34 -175.4(3) . . . . ?
C33 C34 C35 O6 178.8(4) . . . . ?
C33 C34 C35 C30 -2.2(6) . . . . ?
C22 C23 O4 C36 26.5(5) . . . . ?
C18 C23 O4 C36 -155.6(3) . . . . ?
C28 C29 O5 C38 26.5(5) . . . . ?
C24 C29 O5 C38 -153.5(3) . . . . ?
C30 C35 O6 C40 -176.3(3) . . . . ?
C34 C35 O6 C40 2.7(5) . . . . ?
C23 O4 C36 C37 153.9(3) . . . . ?
O4 C36 C37 O7 -62.5(3) . . . . ?
C29 O5 C38 C39 -99.0(4) . . . . ?
O5 C38 C39 O8 -73.0(4) . . . . ?
C35 O6 C40 C41 -172.8(3) . . . . ?
O6 C40 C41 O9 -68.6(4) . . . . ?
C36 C37 O7 C42 175.7(3) . . . . ?
C38 C39 O8 C43 -160.8(3) . . . . ?
C40 C41 O9 C44 -174.2(3) . . . . ?
C37 O7 C42 C45 -179.5(3) . . . . ?
C39 O8 C43 C50 159.9(3) . . . . ?
C41 O9 C44 C55 -172.9(3) . . . . ?
O7 C42 C45 C49 106.4(3) . . . . ?
O7 C42 C45 C46 -75.3(4) . . . . ?
C49 C45 C46 N1 1.1(4) . . . . ?
C42 C45 C46 N1 -177.3(2) . . . . ?
C45 C46 N1 C47 -2.1(4) . . . . ?
C45 C46 N1 Fe1 171.7(2) . . . . ?
C46 N1 C47 C48 1.0(4) . . . . ?
Fe1 N1 C47 C48 -173.5(2) . . . . ?
C46 N1 C47 C60 177.8(2) . . . . ?
Fe1 N1 C47 C60 3.2(3) . . . . ?
N1 C47 C48 C49 1.0(5) . . . . ?
C60 C47 C48 C49 -175.4(3) . . . . ?
C46 C45 C49 C48 1.0(5) . . . . ?
C42 C45 C49 C48 179.4(3) . . . . ?
C47 C48 C49 C45 -2.0(5) . . . . ?
O8 C43 C50 C51 -4.2(4) . . . . ?
O8 C43 C50 C54 177.5(3) . . . . ?
C54 C50 C51 N2 0.4(5) . . . . ?
C43 C50 C51 N2 -177.9(3) . . . . ?
C50 C51 N2 C52 0.1(4) . . . . ?
C50 C51 N2 Fe1 -178.5(2) . . . . ?
C51 N2 C52 C53 -0.2(4) . . . . ?
Fe1 N2 C52 C53 178.5(2) . . . . ?
C51 N2 C52 C65 178.9(3) . . . . ?
Fe1 N2 C52 C65 -2.3(3) . . . . ?
N2 C52 C53 C54 -0.2(5) . . . . ?
C65 C52 C53 C54 -179.3(3) . . . . ?
C51 C50 C54 C53 -0.8(5) . . . . ?
C43 C50 C54 C53 177.5(3) . . . . ?
C52 C53 C54 C50 0.7(5) . . . . ?
O9 C44 C55 C59 167.0(3) . . . . ?
O9 C44 C55 C56 -12.2(5) . . . . ?
C59 C55 C56 N3 -1.6(5) . . . . ?
C44 C55 C56 N3 177.6(3) . . . . ?
C55 C56 N3 C57 0.8(4) . . . . ?
C55 C56 N3 Fe1 -172.8(2) . . . . ?
C56 N3 C57 C58 1.1(4) . . . . ?
Fe1 N3 C57 C58 175.5(2) . . . . ?
C56 N3 C57 C70 -178.0(3) . . . . ?
Fe1 N3 C57 C70 -3.6(3) . . . . ?
N3 C57 C58 C59 -2.3(5) . . . . ?
C70 C57 C58 C59 176.7(3) . . . . ?
C56 C55 C59 C58 0.3(5) . . . . ?
C44 C55 C59 C58 -178.9(3) . . . . ?
C57 C58 C59 C55 1.5(5) . . . . ?
N1 C47 C60 N4 -6.1(4) . . . . ?
C48 C47 C60 N4 170.5(3) . . . . ?
N1 C47 C60 C64 171.9(3) . . . . ?
C48 C47 C60 C64 -11.5(5) . . . . ?
C64 C60 N4 C61 1.4(4) . . . . ?
C47 C60 N4 C61 179.4(2) . . . . ?
C64 C60 N4 Fe1 -172.0(2) . . . . ?
C47 C60 N4 Fe1 6.1(3) . . . . ?
C60 N4 C61 C62 -1.2(4) . . . . ?
Fe1 N4 C61 C62 171.3(2) . . . . ?
N4 C61 C62 C63 -0.1(5) . . . . ?
N4 C61 C62 C75 -178.6(3) . . . . ?
C61 C62 C63 C64 1.2(5) . . . . ?
C75 C62 C63 C64 179.7(3) . . . . ?
C62 C63 C64 C60 -1.0(5) . . . . ?
N4 C60 C64 C63 -0.3(5) . . . . ?
C47 C60 C64 C63 -178.2(3) . . . . ?
N2 C52 C65 N5 0.5(4) . . . . ?
C53 C52 C65 N5 179.6(3) . . . . ?
N2 C52 C65 C69 -179.8(3) . . . . ?
C53 C52 C65 C69 -0.7(5) . . . . ?
C69 C65 N5 C66 1.8(4) . . . . ?
C52 C65 N5 C66 -178.5(3) . . . . ?
C69 C65 N5 Fe1 -178.2(2) . . . . ?
C52 C65 N5 Fe1 1.6(3) . . . . ?
C65 N5 C66 C67 -1.0(4) . . . . ?
Fe1 N5 C66 C67 178.9(2) . . . . ?
N5 C66 C67 C68 -0.3(5) . . . . ?
N5 C66 C67 C76 -179.6(3) . . . . ?
C66 C67 C68 C69 0.8(5) . . . . ?
C76 C67 C68 C69 -179.9(3) . . . . ?
N5 C65 C69 C68 -1.2(5) . . . . ?
C52 C65 C69 C68 179.1(3) . . . . ?
C67 C68 C69 C65 -0.1(5) . . . . ?
N3 C57 C70 C74 -174.1(3) . . . . ?
C58 C57 C70 C74 6.8(5) . . . . ?
N3 C57 C70 N6 5.5(4) . . . . ?
C58 C57 C70 N6 -173.6(3) . . . . ?
C74 C70 N6 C71 0.6(4) . . . . ?
C57 C70 N6 C71 -179.0(3) . . . . ?
C74 C70 N6 Fe1 174.8(2) . . . . ?
C57 C70 N6 Fe1 -4.8(3) . . . . ?
C70 N6 C71 C72 0.2(4) . . . . ?
Fe1 N6 C71 C72 -173.2(2) . . . . ?
N6 C71 C72 C73 -0.6(5) . . . . ?
N6 C71 C72 C77 178.8(3) . . . . ?
C71 C72 C73 C74 0.4(5) . . . . ?
C77 C72 C73 C74 -179.0(3) . . . . ?
N6 C70 C74 C73 -0.8(5) . . . . ?
C57 C70 C74 C73 178.8(3) . . . . ?
C72 C73 C74 C70 0.3(5) . . . . ?
C88 C83 C84 C85 -0.01(15) . . . . ?
C83 C84 C85 C86 -0.03(15) . . . . ?
C84 C85 C86 C87 0.1(3) . . . . ?
C85 C86 C87 C88 -0.1(5) . . . . ?
C84 C83 C88 C87 0.0(3) . . . . ?
C86 C87 C88 C83 0.0(4) . . . . ?
C94 C89 C90 C91 0.04(15) . . . . ?
C89 C90 C91 C92 -0.10(15) . . . . ?
C90 C91 C92 C93 0.3(3) . . . . ?
C91 C92 C93 C94 -0.4(4) . . . . ?
C90 C89 C94 C93 -0.2(3) . . . . ?
C92 C93 C94 C89 0.3(4) . . . . ?
C100 C95 C96 C97 0.08(15) . . . . ?
C95 C96 C97 C98 0.01(15) . . . . ?
C96 C97 C98 C99 0.0(3) . . . . ?
C97 C98 C99 C100 -0.1(4) . . . . ?
C98 C99 C100 C95 0.2(4) . . . . ?
C96 C95 C100 C99 -0.2(3) . . . . ?
C106 C101 C102 C103 -0.02(15) . . . . ?
C101 C102 C103 C104 0.03(15) . . . . ?
C102 C103 C104 C105 -0.1(3) . . . . ?
C103 C104 C105 C106 0.1(5) . . . . ?
C102 C101 C106 C105 0.0(3) . . . . ?
C104 C105 C106 C101 -0.1(4) . . . . ?
C112 C107 C108 C109 0.10(15) . . . . ?
C107 C108 C109 C110 0.05(15) . . . . ?
C108 C109 C110 C111 -0.1(3) . . . . ?
C109 C110 C111 C112 0.0(4) . . . . ?
C108 C107 C112 C111 -0.2(3) . . . . ?
C110 C111 C112 C107 0.2(4) . . . . ?
C118 C113 C114 C115 0.02(15) . . . . ?
C113 C114 C115 C116 0.00(15) . . . . ?
C114 C115 C116 C117 0.1(3) . . . . ?
C115 C116 C117 C118 -0.1(4) . . . . ?
C114 C113 C118 C117 -0.1(3) . . . . ?
C116 C117 C118 C113 0.1(4) . . . . ?
C124 C119 C120 C121 -0.03(15) . . . . ?
C119 C120 C121 C122 0.04(15) . . . . ?
C120 C121 C122 C123 -0.1(3) . . . . ?
C121 C122 C123 C124 0.2(5) . . . . ?
C120 C119 C124 C123 0.1(3) . . . . ?
C122 C123 C124 C119 -0.2(5) . . . . ?
C130 C125 C126 C127 0.00(15) . . . . ?
C125 C126 C127 C128 0.01(15) . . . . ?
C126 C127 C128 C129 0.0(3) . . . . ?
C127 C128 C129 C130 0.0(4) . . . . ?
C126 C125 C130 C129 0.0(3) . . . . ?
C128 C129 C130 C125 0.0(4) . . . . ?
