#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:12:54 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711628.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_7711628
loop_
_publ_author_name
'Velazquez-Garcia, Jose de Jesus'
'Basuroy, Krishnayan'
'Storozhuk, Darina'
'Wong, Joanne'
'Demeshko, Serhiy'
'Meyer, Franc'
'Henning, Robert'
'Techert, Simone'
_publ_section_title
;
 Short- vs. long-range elastic distortion: structural dynamics of a
 [2 × 2] tetrairon(II) spin crossover grid complex observed by
 time-resolved X-Ray crystallography.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02638d
_journal_year                    2022
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2022-08-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_cell_volume                     9245(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_number            4706
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.451
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_min         1.791
_diffrn_source                   'undulator radiation'
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'Wavelength normalisation made by Precognition software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0937
_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)+(0.0889P)²+46.3671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4394
_reflns_number_total             4706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02638d2.cif
_cod_data_source_block           fe4_500ps
_cod_database_code               7711628
_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_max   0.817
_shelx_estimated_absorpt_t_min   0.713
_exptl_absorpt_special_details
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
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
Fe0A Fe 0.46882(5) 0.42492(9) 0.83370(5) 0.0564(4) Uani 1 1 d . . . . .
Fe0B Fe 0.37794(5) 0.43092(10) 0.64318(6) 0.0613(4) Uani 1 1 d . . . . .
N3 N 0.4504(3) 0.3269(5) 0.7684(3) 0.0559(17) Uani 1 1 d . U . . .
N7 N 0.4102(3) 0.3663(5) 0.8358(3) 0.0582(18) Uani 1 1 d . U . . .
N11 N 0.6505(3) 0.5810(6) 0.8580(3) 0.0651(19) Uani 1 1 d . U . . .
N9 N 0.5117(3) 0.5254(5) 0.8211(3) 0.0538(17) Uani 1 1 d . U . . .
N5 N 0.3594(3) 0.2825(6) 0.6011(3) 0.0629(19) Uani 1 1 d . U . . .
N2 N 0.5118(3) 0.3111(5) 0.8743(3) 0.0606(19) Uani 1 1 d . U . . .
N1 N 0.5041(3) 0.4843(6) 0.9133(3) 0.0613(19) Uani 1 1 d . U . . .
N8 N 0.4222(3) 0.5371(5) 0.7995(3) 0.0578(18) Uani 1 1 d . U . . .
N10 N 0.5612(3) 0.5327(5) 0.8401(3) 0.0571(18) Uani 1 1 d . U . . .
N4 N 0.4156(3) 0.3241(5) 0.7126(3) 0.0585(18) Uani 1 1 d . U . . .
N6 N 0.3383(3) 0.4578(6) 0.5440(3) 0.072(2) Uani 1 1 d . U . . .
C11 C 0.4665(3) 0.2279(7) 0.7867(4) 0.058(2) Uani 1 1 d . U . . .
N12 N 0.6949(3) 0.4109(6) 0.8550(3) 0.066(2) Uani 1 1 d . U . . .
F1 F 0.3513(3) -0.0023(7) 0.7880(3) 0.136(3) Uani 1 1 d . . . . .
C35 C 0.4919(3) 0.6240(6) 0.8101(4) 0.057(2) Uani 1 1 d . U . . .
F2 F 0.3188(3) 0.0784(7) 0.7040(4) 0.139(3) Uani 1 1 d . . . . .
F4 F 0.2735(3) 0.0686(6) 0.7446(4) 0.130(3) Uani 1 1 d . . . . .
C15 C 0.3729(3) 0.1990(7) 0.6355(4) 0.067(2) Uani 1 1 d . U . . .
C14 C 0.4086(3) 0.2217(7) 0.6960(4) 0.062(2) Uani 1 1 d . U . . .
C34 C 0.4395(3) 0.6304(7) 0.7919(4) 0.062(2) Uani 1 1 d . U . . .
C29 C 0.3676(3) 0.4270(7) 0.8100(4) 0.063(2) Uani 1 1 d . U . . .
C12 C 0.4389(3) 0.1569(7) 0.7422(4) 0.063(2) Uani 1 1 d . U . . .
C1 C 0.4986(4) 0.5791(8) 0.9295(4) 0.073(3) Uani 1 1 d . U . . .
H1 H 0.471796 0.620307 0.903021 0.087 Uiso 1 1 calc R . . . .
C10 C 0.5050(3) 0.2187(7) 0.8472(4) 0.065(2) Uani 1 1 d . U . . .
C5 C 0.5414(3) 0.4220(8) 0.9529(4) 0.067(2) Uani 1 1 d . U . . .
F3 F 0.2872(3) -0.0751(6) 0.7099(4) 0.135(3) Uani 1 1 d . . . . .
C38 C 0.5718(3) 0.6372(7) 0.8413(4) 0.063(2) Uani 1 1 d . U . . .
C39 C 0.6230(4) 0.6637(8) 0.8588(4) 0.076(3) Uani 1 1 d . U . . .
C19 C 0.3284(4) 0.2738(8) 0.5437(4) 0.069(3) Uani 1 1 d . U . . .
C36 C 0.5299(4) 0.6968(7) 0.8245(4) 0.063(2) Uani 1 1 d . U . . .
C6 C 0.5429(3) 0.3194(7) 0.9321(4) 0.062(2) Uani 1 1 d . U . . .
C30 C 0.3756(4) 0.5275(7) 0.7915(4) 0.063(2) Uani 1 1 d . U . . .
C9 C 0.5312(4) 0.1307(8) 0.8788(5) 0.073(3) Uani 1 1 d . U . . .
H9 H 0.526947 0.066806 0.860613 0.088 Uiso 1 1 calc R . . . .
C7 C 0.5704(4) 0.2333(9) 0.9646(5) 0.079(3) Uani 1 1 d . U . . .
H7 H 0.592859 0.239411 1.003913 0.095 Uiso 1 1 calc R . . . .
C33 C 0.4062(4) 0.7154(7) 0.7718(4) 0.075(3) Uani 1 1 d . U . . .
H33 H 0.416449 0.779126 0.764917 0.090 Uiso 1 1 calc R . . . .
C43 C 0.6992(4) 0.5934(7) 0.8733(4) 0.073(3) Uani 1 1 d . U . . .
C25 C 0.4066(4) 0.2731(8) 0.8560(4) 0.072(3) Uani 1 1 d . U . . .
H25 H 0.435278 0.231095 0.874023 0.086 Uiso 1 1 calc R . . . .
C28 C 0.3231(4) 0.3921(9) 0.8047(4) 0.077(3) Uani 1 1 d . U . . .
H28 H 0.294502 0.434295 0.786799 0.093 Uiso 1 1 calc R . . . .
C44 C 0.7231(4) 0.4980(8) 0.8665(4) 0.072(3) Uani 1 1 d . U . . .
C32 C 0.3583(4) 0.7041(7) 0.7622(4) 0.072(3) Uani 1 1 d . U . . .
H32 H 0.336517 0.761018 0.749169 0.087 Uiso 1 1 calc R . . . .
C31 C 0.3418(4) 0.6109(8) 0.7714(4) 0.075(3) Uani 1 1 d . U . . .
H31 H 0.309184 0.603737 0.764382 0.090 Uiso 1 1 calc R . . . .
C18 C 0.3082(4) 0.1764(9) 0.5188(5) 0.083(3) Uani 1 1 d . U . . .
H18 H 0.287263 0.169430 0.479190 0.099 Uiso 1 1 calc R . . . .
C16 C 0.3524(4) 0.0992(8) 0.6123(5) 0.078(3) Uani 1 1 d . U . . .
H16 H 0.360803 0.040727 0.635690 0.093 Uiso 1 1 calc R . . . .
C48 C 0.7109(4) 0.3247(8) 0.8422(4) 0.074(3) Uani 1 1 d . U . . .
H48 H 0.692158 0.263783 0.834759 0.089 Uiso 1 1 calc R . . . .
C24 C 0.3327(4) 0.5485(8) 0.5157(5) 0.083(3) Uani 1 1 d . U . . .
H24 H 0.345406 0.609088 0.537344 0.099 Uiso 1 1 calc R . . . .
C4 C 0.5737(4) 0.4579(9) 1.0092(4) 0.079(3) Uani 1 1 d . U . . .
H4 H 0.598623 0.414334 1.036530 0.095 Uiso 1 1 calc R . . . .
C2 C 0.5307(4) 0.6188(9) 0.9835(5) 0.081(3) Uani 1 1 d . U . . .
H2 H 0.526765 0.686569 0.992732 0.097 Uiso 1 1 calc R . . . .
C8 C 0.5636(4) 0.1398(8) 0.9374(5) 0.081(3) Uani 1 1 d . U . . .
H8 H 0.581134 0.081374 0.958679 0.097 Uiso 1 1 calc R . . . .
C20 C 0.3183(4) 0.3709(8) 0.5111(5) 0.073(3) Uani 1 1 d . U . . .
C3 C 0.5684(4) 0.5563(9) 1.0234(5) 0.086(3) Uani 1 1 d . U . . .
H3 H 0.590419 0.581346 1.060204 0.103 Uiso 1 1 calc R . . . .
C26 C 0.3621(4) 0.2356(8) 0.8515(5) 0.083(3) Uani 1 1 d . U . . .
H26 H 0.361139 0.170691 0.866106 0.099 Uiso 1 1 calc R . . . .
C13 C 0.4410(4) 0.0403(7) 0.7446(5) 0.089(3) Uani 1 1 d . U . . .
H13A H 0.471642 0.018369 0.778535 0.134 Uiso 1 1 calc GR . . . .
H13B H 0.440427 0.013902 0.711260 0.134 Uiso 1 1 calc GR . . . .
H13C H 0.412448 0.013820 0.745429 0.134 Uiso 1 1 calc GR . . . .
C37 C 0.5261(4) 0.8141(7) 0.8245(5) 0.088(3) Uani 1 1 d . U . . .
H37A H 0.491408 0.834660 0.799926 0.132 Uiso 1 1 calc GR . . . .
H37B H 0.546137 0.844196 0.810647 0.132 Uiso 1 1 calc GR . . . .
H37C H 0.538159 0.838122 0.862846 0.132 Uiso 1 1 calc GR . . . .
C27 C 0.3205(4) 0.2977(9) 0.8251(5) 0.085(3) Uani 1 1 d . U . . .
H27 H 0.290260 0.275162 0.821068 0.103 Uiso 1 1 calc R . . . .
C23 C 0.3096(4) 0.5564(9) 0.4575(5) 0.086(3) Uani 1 1 d . U . . .
H23 H 0.307820 0.620186 0.440311 0.103 Uiso 1 1 calc R . . . .
C47 C 0.7546(4) 0.3219(9) 0.8396(4) 0.084(3) Uani 1 1 d . U . . .
H47 H 0.763962 0.261487 0.828532 0.100 Uiso 1 1 calc R . . . .
C42 C 0.7233(4) 0.6906(9) 0.8921(5) 0.093(3) Uani 1 1 d . U . . .
H42 H 0.757032 0.698981 0.903167 0.112 Uiso 1 1 calc R . . . .
C22 C 0.2890(4) 0.4679(10) 0.4245(5) 0.092(3) Uani 1 1 d . U . . .
H22 H 0.271982 0.471388 0.384690 0.110 Uiso 1 1 calc R . . . .
C17 C 0.3199(4) 0.0925(9) 0.5541(5) 0.085(3) Uani 1 1 d . U . . .
H17 H 0.305414 0.028356 0.538163 0.102 Uiso 1 1 calc R . . . .
C40 C 0.6466(4) 0.7620(8) 0.8774(5) 0.086(3) Uani 1 1 d . U . . .
H40 H 0.628466 0.818912 0.878418 0.103 Uiso 1 1 calc R . . . .
C21 C 0.2942(4) 0.3745(10) 0.4518(5) 0.088(3) Uani 1 1 d . U . . .
H21 H 0.281516 0.313660 0.430422 0.105 Uiso 1 1 calc R . . . .
C45 C 0.7673(4) 0.4988(9) 0.8659(5) 0.093(3) Uani 1 1 d . U . . .
H45 H 0.785873 0.560063 0.873834 0.111 Uiso 1 1 calc R . . . .
C46 C 0.7835(4) 0.4101(10) 0.8537(5) 0.094(3) Uani 1 1 d . U . . .
H46 H 0.814093 0.409130 0.854829 0.113 Uiso 1 1 calc R . . . .
C41 C 0.6956(5) 0.7728(9) 0.8936(6) 0.102(4) Uani 1 1 d . U . . .
H41 H 0.710993 0.837629 0.906058 0.123 Uiso 1 1 calc R . . . .
B1 B 0.3089(5) 0.0166(11) 0.7365(6) 0.082(4) Uani 1 1 d . . . . .
C49 C 0.4294(7) -0.1436(16) 0.9063(7) 0.133(4) Uani 1 1 d . U . . .
N13 N 0.4086(6) -0.2243(12) 0.9026(6) 0.144(4) Uani 1 1 d . U . . .
C50 C 0.4503(6) -0.0456(13) 0.9117(7) 0.144(5) Uani 1 1 d . U . . .
H50A H 0.429150 -0.005870 0.877545 0.216 Uiso 1 1 calc GR . . . .
H50B H 0.483348 -0.052596 0.917203 0.216 Uiso 1 1 calc GR . . . .
H50C H 0.452738 -0.010398 0.944190 0.216 Uiso 1 1 calc GR . . . .
F6 F 0.9156(13) 0.613(3) 0.9852(13) 0.157(11) Uani 0.312(18) 1 d D U P A 1
F7 F 0.8462(13) 0.698(3) 0.9460(13) 0.158(11) Uani 0.312(18) 1 d D U P A 1
F8 F 0.8569(12) 0.582(3) 1.0081(14) 0.163(11) Uani 0.312(18) 1 d D U P A 1
F5 F 0.9019(12) 0.728(2) 1.0357(12) 0.165(12) Uani 0.312(18) 1 d D U P A 1
B2 B 0.8812(10) 0.653(2) 0.9953(11) 0.159(10) Uani 0.312(18) 1 d D U P A 1
B3 B 0.8861(6) 0.6301(12) 0.9993(7) 0.118(6) Uani 0.688(18) 1 d D U P A 2
F12 F 0.9351(6) 0.6506(13) 1.0221(9) 0.201(8) Uani 0.688(18) 1 d D U P A 2
F9 F 0.8587(6) 0.7148(12) 0.9764(8) 0.175(7) Uani 0.688(18) 1 d D U P A 2
F10 F 0.8751(6) 0.5511(10) 0.9625(5) 0.161(7) Uani 0.688(18) 1 d D U P A 2
F11 F 0.8849(7) 0.5943(11) 1.0445(7) 0.157(6) Uani 0.688(18) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 '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
N7 Fe0A N3 86.9(3) . . ?
N7 Fe0A N9 160.4(3) . . ?
N7 Fe0A N1 96.0(3) . . ?
N9 Fe0A N3 99.1(3) . . ?
N2 Fe0A N3 80.0(3) . . ?
N2 Fe0A N7 93.8(3) . . ?
N2 Fe0A N9 105.6(3) . . ?
N2 Fe0A N1 80.7(3) . . ?
N2 Fe0A N8 172.4(3) . . ?
N1 Fe0A N3 160.6(3) . . ?
N1 Fe0A N9 84.5(3) . . ?
N8 Fe0A N3 104.2(3) . . ?
N8 Fe0A N7 80.2(3) . . ?
N8 Fe0A N9 80.3(3) . . ?
N8 Fe0A N1 95.2(3) . . ?
N11 Fe0B N5 144.0(3) 2_656 . ?
N11 Fe0B N10 76.2(3) 2_656 2_656 ?
N11 Fe0B N4 129.3(3) 2_656 . ?
N11 Fe0B N6 83.3(3) 2_656 . ?
N11 Fe0B N12 72.3(3) 2_656 2_656 ?
N5 Fe0B N6 71.3(3) . . ?
N5 Fe0B N12 85.4(3) . 2_656 ?
N10 Fe0B N5 128.2(3) 2_656 . ?
N10 Fe0B N6 91.8(3) 2_656 . ?
N10 Fe0B N12 146.2(3) 2_656 2_656 ?
N4 Fe0B N5 77.0(3) . . ?
N4 Fe0B N10 100.9(3) . 2_656 ?
N4 Fe0B N6 146.9(3) . . ?
N4 Fe0B N12 90.0(3) . 2_656 ?
N12 Fe0B N6 96.3(3) 2_656 . ?
N4 N3 Fe0A 136.0(5) . . ?
N4 N3 C11 108.6(7) . . ?
C11 N3 Fe0A 112.2(6) . . ?
C29 N7 Fe0A 114.7(6) . . ?
C25 N7 Fe0A 128.1(6) . . ?
C25 N7 C29 117.0(8) . . ?
C39 N11 Fe0B 116.7(6) . 2_656 ?
C43 N11 Fe0B 120.2(6) . 2_656 ?
C43 N11 C39 120.6(8) . . ?
N10 N9 Fe0A 134.7(5) . . ?
N10 N9 C35 108.1(7) . . ?
C35 N9 Fe0A 111.8(6) . . ?
C15 N5 Fe0B 115.8(6) . . ?
C15 N5 C19 121.5(8) . . ?
C19 N5 Fe0B 121.7(7) . . ?
C10 N2 Fe0A 119.5(6) . . ?
C10 N2 C6 121.1(8) . . ?
C6 N2 Fe0A 118.5(6) . . ?
C1 N1 Fe0A 127.8(6) . . ?
C1 N1 C5 118.4(8) . . ?
C5 N1 Fe0A 113.4(6) . . ?
C34 N8 Fe0A 118.5(6) . . ?
C30 N8 Fe0A 119.1(6) . . ?
C30 N8 C34 121.6(7) . . ?
N9 N10 Fe0B 138.0(5) . 2_656 ?
N9 N10 C38 106.6(7) . . ?
C38 N10 Fe0B 114.7(6) . 2_656 ?
N3 N4 Fe0B 138.0(5) . . ?
N3 N4 C14 107.3(7) . . ?
C14 N4 Fe0B 113.9(6) . . ?
C24 N6 Fe0B 128.2(7) . . ?
C24 N6 C20 116.6(9) . . ?
C20 N6 Fe0B 115.2(7) . . ?
N3 C11 C12 110.3(8) . . ?
N3 C11 C10 114.9(8) . . ?
C12 C11 C10 134.6(8) . . ?
C44 N12 Fe0B 115.3(7) . 2_656 ?
C48 N12 Fe0B 127.1(7) . 2_656 ?
C48 N12 C44 117.6(9) . . ?
N9 C35 C34 115.2(8) . . ?
N9 C35 C36 110.0(8) . . ?
C36 C35 C34 134.5(8) . . ?
N5 C15 C14 114.2(8) . . ?
N5 C15 C16 120.1(9) . . ?
C16 C15 C14 125.7(10) . . ?
N4 C14 C15 117.4(8) . . ?
N4 C14 C12 111.0(8) . . ?
C12 C14 C15 131.5(8) . . ?
N8 C34 C35 111.1(7) . . ?
N8 C34 C33 118.2(9) . . ?
C33 C34 C35 130.6(9) . . ?
N7 C29 C30 113.1(8) . . ?
N7 C29 C28 120.7(9) . . ?
C28 C29 C30 126.2(9) . . ?
C11 C12 C13 128.4(9) . . ?
C14 C12 C11 102.5(7) . . ?
C14 C12 C13 129.1(9) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(10) . . ?
C2 C1 H1 118.5 . . ?
N2 C10 C11 110.5(8) . . ?
N2 C10 C9 119.7(9) . . ?
C9 C10 C11 129.6(9) . . ?
N1 C5 C6 114.3(8) . . ?
N1 C5 C4 120.3(10) . . ?
C4 C5 C6 125.3(10) . . ?
N10 C38 C39 116.4(8) . . ?
C36 C38 N10 111.4(8) . . ?
C36 C38 C39 132.2(9) . . ?
N11 C39 C38 113.6(9) . . ?
N11 C39 C40 119.1(10) . . ?
C40 C39 C38 127.2(10) . . ?
N5 C19 C18 120.3(10) . . ?
N5 C19 C20 115.7(9) . . ?
C18 C19 C20 124.0(10) . . ?
C35 C36 C37 127.9(9) . . ?
C38 C36 C35 103.7(8) . . ?
C38 C36 C37 128.3(9) . . ?
N2 C6 C5 112.3(8) . . ?
N2 C6 C7 120.4(9) . . ?
C7 C6 C5 127.2(10) . . ?
N8 C30 C29 112.6(8) . . ?
N8 C30 C31 121.0(9) . . ?
C31 C30 C29 126.2(9) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.0(10) . . ?
C8 C9 H9 120.5 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(10) . . ?
C8 C7 H7 120.7 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.6(9) . . ?
C32 C33 H33 120.2 . . ?
N11 C43 C44 114.3(8) . . ?
N11 C43 C42 121.1(10) . . ?
C42 C43 C44 124.6(10) . . ?
N7 C25 H25 118.2 . . ?
N7 C25 C26 123.7(9) . . ?
C26 C25 H25 118.2 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(10) . . ?
C27 C28 H28 119.5 . . ?
N12 C44 C43 113.8(9) . . ?
N12 C44 C45 122.1(10) . . ?
C45 C44 C43 123.8(10) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.7(9) . . ?
C31 C32 H32 119.2 . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.7(10) . . ?
C32 C31 H31 121.1 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.2(10) . . ?
C17 C18 H18 120.9 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.5(10) . . ?
C17 C16 H16 121.3 . . ?
N12 C48 H48 118.7 . . ?
N12 C48 C47 122.7(10) . . ?
C47 C48 H48 118.7 . . ?
N6 C24 H24 118.0 . . ?
N6 C24 C23 124.0(10) . . ?
C23 C24 H24 118.0 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(11) . . ?
C3 C4 H4 120.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(11) . . ?
C3 C2 H2 120.7 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.1(10) . . ?
C7 C8 H8 119.5 . . ?
N6 C20 C19 114.5(9) . . ?
N6 C20 C21 121.8(10) . . ?
C21 C20 C19 123.6(10) . . ?
C4 C3 C2 120.0(11) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.6(10) . . ?
C27 C26 H26 121.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 119.9(10) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C24 C23 H23 120.6 . . ?
C24 C23 C22 118.8(11) . . ?
C22 C23 H23 120.6 . . ?
C48 C47 H47 120.8 . . ?
C46 C47 C48 118.5(11) . . ?
C46 C47 H47 120.8 . . ?
C43 C42 H42 121.0 . . ?
C41 C42 C43 117.9(10) . . ?
C41 C42 H42 121.0 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.7(10) . . ?
C21 C22 H22 120.7 . . ?
C18 C17 C16 122.4(10) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(11) . . ?
C41 C40 H40 120.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(11) . . ?
C22 C21 H21 120.0 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(11) . . ?
C46 C45 H45 120.2 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.4(11) . . ?
C45 C46 H46 120.3 . . ?
C42 C41 H41 119.1 . . ?
C40 C41 C42 121.7(10) . . ?
C40 C41 H41 119.1 . . ?
F1 B1 F4 109.8(12) . . ?
F1 B1 F3 110.0(11) . . ?
F2 B1 F1 111.1(11) . . ?
F2 B1 F4 106.9(11) . . ?
F2 B1 F3 112.2(12) . . ?
F3 B1 F4 106.7(10) . . ?
N13 C49 C50 175(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 106(2) . . ?
F6 B2 F5 111(2) . . ?
F8 B2 F6 114(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 106.5(14) . . ?
F9 B3 F12 110.7(14) . . ?
F9 B3 F10 114.7(16) . . ?
F9 B3 F11 113.7(15) . . ?
F11 B3 F12 102.1(15) . . ?
F11 B3 F10 108.2(13) . . ?
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
Fe0A N3 2.005(7) . ?
Fe0A N7 1.993(7) . ?
Fe0A N9 2.005(7) . ?
Fe0A N2 1.896(7) . ?
Fe0A N1 2.003(7) . ?
Fe0A N8 1.903(7) . ?
Fe0B N11 2.109(7) 2_656 ?
Fe0B N5 2.141(7) . ?
Fe0B N10 2.137(7) 2_656 ?
Fe0B N4 2.126(8) . ?
Fe0B N6 2.342(8) . ?
Fe0B N12 2.295(8) 2_656 ?
N3 N4 1.330(10) . ?
N3 C11 1.360(10) . ?
N7 C29 1.369(11) . ?
N7 C25 1.344(12) . ?
N11 C39 1.367(12) . ?
N11 C43 1.347(12) . ?
N9 N10 1.342(9) . ?
N9 C35 1.367(10) . ?
N5 C15 1.339(12) . ?
N5 C19 1.348(12) . ?
N2 C10 1.354(11) . ?
N2 C6 1.356(11) . ?
N1 C1 1.334(12) . ?
N1 C5 1.358(11) . ?
N8 C34 1.369(11) . ?
N8 C30 1.350(11) . ?
N10 C38 1.376(11) . ?
N4 C14 1.369(11) . ?
N6 C24 1.355(13) . ?
N6 C20 1.361(12) . ?
C11 C12 1.397(12) . ?
C11 C10 1.453(13) . ?
N12 C44 1.350(12) . ?
N12 C48 1.331(12) . ?
F1 B1 1.355(14) . ?
C35 C34 1.432(12) . ?
C35 C36 1.388(12) . ?
F2 B1 1.339(15) . ?
F4 B1 1.394(15) . ?
C15 C14 1.460(13) . ?
C15 C16 1.423(13) . ?
C14 C12 1.389(13) . ?
C34 C33 1.402(13) . ?
C29 C30 1.451(13) . ?
C29 C28 1.384(13) . ?
C12 C13 1.496(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(14) . ?
C10 C9 1.395(13) . ?
C5 C6 1.444(13) . ?
C5 C4 1.403(14) . ?
F3 B1 1.361(15) . ?
C38 C39 1.439(13) . ?
C38 C36 1.362(12) . ?
C39 C40 1.412(14) . ?
C19 C18 1.405(14) . ?
C19 C20 1.466(14) . ?
C36 C37 1.509(13) . ?
C6 C7 1.393(13) . ?
C30 C31 1.394(13) . ?
C9 H9 0.9300 . ?
C9 C8 1.380(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(15) . ?
C33 H33 0.9300 . ?
C33 C32 1.373(14) . ?
C43 C44 1.491(14) . ?
C43 C42 1.406(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.404(13) . ?
C28 H28 0.9300 . ?
C28 C27 1.353(14) . ?
C44 C45 1.378(14) . ?
C32 H32 0.9300 . ?
C32 C31 1.372(14) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.361(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(14) . ?
C48 H48 0.9300 . ?
C48 C47 1.394(13) . ?
C24 H24 0.9300 . ?
C24 C23 1.364(14) . ?
C4 H4 0.9300 . ?
C4 C3 1.355(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(15) . ?
C8 H8 0.9300 . ?
C20 C21 1.384(14) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.359(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.380(15) . ?
C47 H47 0.9300 . ?
C47 C46 1.367(15) . ?
C42 H42 0.9300 . ?
C42 C41 1.373(15) . ?
C22 H22 0.9300 . ?
C22 C21 1.374(15) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.349(15) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.354(16) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.19(2) . ?
C49 C50 1.39(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.34(2) . ?
F7 B2 1.34(2) . ?
F8 B2 1.34(2) . ?
F5 B2 1.34(2) . ?
B3 F12 1.332(15) . ?
B3 F9 1.319(14) . ?
B3 F10 1.338(14) . ?
B3 F11 1.332(14) . ?
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
Fe0A N3 N4 Fe0B 35.8(13) . . . . ?
Fe0A N3 N4 C14 -155.5(6) . . . . ?
Fe0A N3 C11 C12 159.1(6) . . . . ?
Fe0A N3 C11 C10 -17.1(9) . . . . ?
Fe0A N7 C29 C30 -6.1(9) . . . . ?
Fe0A N7 C29 C28 175.3(7) . . . . ?
Fe0A N7 C25 C26 -174.9(7) . . . . ?
Fe0A N9 N10 Fe0B 40.2(12) . . . 2_656 ?
Fe0A N9 N10 C38 -150.2(7) . . . . ?
Fe0A N9 C35 C34 -18.9(9) . . . . ?
Fe0A N9 C35 C36 155.8(6) . . . . ?
Fe0A N2 C10 C11 5.5(9) . . . . ?
Fe0A N2 C10 C9 -170.4(7) . . . . ?
Fe0A N2 C6 C5 -5.8(10) . . . . ?
Fe0A N2 C6 C7 171.9(7) . . . . ?
Fe0A N1 C1 C2 -168.5(7) . . . . ?
Fe0A N1 C5 C6 -9.3(10) . . . . ?
Fe0A N1 C5 C4 172.2(7) . . . . ?
Fe0A N8 C34 C35 2.6(10) . . . . ?
Fe0A N8 C34 C33 -174.1(7) . . . . ?
Fe0A N8 C30 C29 -1.4(10) . . . . ?
Fe0A N8 C30 C31 174.2(7) . . . . ?
Fe0B N11 C39 C38 -17.9(11) 2_656 . . . ?
Fe0B N11 C39 C40 160.4(8) 2_656 . . . ?
Fe0B N11 C43 C44 22.5(11) 2_656 . . . ?
Fe0B N11 C43 C42 -159.5(8) 2_656 . . . ?
Fe0B N5 C15 C14 -14.3(10) . . . . ?
Fe0B N5 C15 C16 165.4(7) . . . . ?
Fe0B N5 C19 C18 -166.1(7) . . . . ?
Fe0B N5 C19 C20 14.1(11) . . . . ?
Fe0B N10 C38 C39 -5.7(10) 2_656 . . . ?
Fe0B N10 C38 C36 173.6(6) 2_656 . . . ?
Fe0B N4 C14 C15 -6.4(9) . . . . ?
Fe0B N4 C14 C12 172.8(6) . . . . ?
Fe0B N6 C24 C23 178.8(8) . . . . ?
Fe0B N6 C20 C19 -4.4(10) . . . . ?
Fe0B N6 C20 C21 -179.2(8) . . . . ?
Fe0B N12 C44 C43 -4.9(10) 2_656 . . . ?
Fe0B N12 C44 C45 -178.7(8) 2_656 . . . ?
Fe0B N12 C48 C47 176.7(7) 2_656 . . . ?
N3 Fe0A N2 C10 -11.7(6) . . . . ?
N3 Fe0A N2 C6 179.0(7) . . . . ?
N3 N4 C14 C15 -178.2(7) . . . . ?
N3 N4 C14 C12 0.9(9) . . . . ?
N3 C11 C12 C14 4.4(10) . . . . ?
N3 C11 C12 C13 -174.6(9) . . . . ?
N3 C11 C10 N2 8.2(11) . . . . ?
N3 C11 C10 C9 -176.3(9) . . . . ?
N7 Fe0A N2 C10 74.5(6) . . . . ?
N7 Fe0A N2 C6 -94.8(6) . . . . ?
N7 C29 C30 N8 4.9(11) . . . . ?
N7 C29 C30 C31 -170.5(9) . . . . ?
N7 C29 C28 C27 0.4(15) . . . . ?
N7 C25 C26 C27 0.1(16) . . . . ?
N11 C39 C40 C41 0.4(17) . . . . ?
N11 C43 C44 N12 -10.2(12) . . . . ?
N11 C43 C44 C45 163.5(10) . . . . ?
N11 C43 C42 C41 -0.9(17) . . . . ?
N9 Fe0A N2 C10 -108.4(6) . . . . ?
N9 Fe0A N2 C6 82.3(6) . . . . ?
N9 N10 C38 C39 -178.0(8) . . . . ?
N9 N10 C38 C36 1.3(10) . . . . ?
N9 C35 C34 N8 11.1(11) . . . . ?
N9 C35 C34 C33 -172.7(9) . . . . ?
N9 C35 C36 C38 3.1(10) . . . . ?
N9 C35 C36 C37 -174.0(9) . . . . ?
N5 C15 C14 N4 13.8(12) . . . . ?
N5 C15 C14 C12 -165.1(9) . . . . ?
N5 C15 C16 C17 1.5(14) . . . . ?
N5 C19 C18 C17 1.2(15) . . . . ?
N5 C19 C20 N6 -5.3(12) . . . . ?
N5 C19 C20 C21 169.4(9) . . . . ?
N2 C10 C9 C8 0.2(14) . . . . ?
N2 C6 C7 C8 -2.8(14) . . . . ?
N1 Fe0A N2 C10 170.0(7) . . . . ?
N1 Fe0A N2 C6 0.7(6) . . . . ?
N1 C1 C2 C3 -3.4(16) . . . . ?
N1 C5 C6 N2 9.8(11) . . . . ?
N1 C5 C6 C7 -167.7(9) . . . . ?
N1 C5 C4 C3 -1.8(15) . . . . ?
N8 C34 C33 C32 2.3(14) . . . . ?
N8 C30 C31 C32 -2.5(14) . . . . ?
N10 N9 C35 C34 -177.0(7) . . . . ?
N10 N9 C35 C36 -2.4(9) . . . . ?
N10 C38 C39 N11 15.4(12) . . . . ?
N10 C38 C39 C40 -162.8(10) . . . . ?
N10 C38 C36 C35 -2.7(10) . . . . ?
N10 C38 C36 C37 174.4(9) . . . . ?
N4 N3 C11 C12 -4.0(10) . . . . ?
N4 N3 C11 C10 179.7(7) . . . . ?
N4 C14 C12 C11 -3.2(10) . . . . ?
N4 C14 C12 C13 175.7(9) . . . . ?
N6 C24 C23 C22 2.2(17) . . . . ?
N6 C20 C21 C22 -1.4(16) . . . . ?
C11 N3 N4 Fe0B -166.9(6) . . . . ?
C11 N3 N4 C14 1.9(9) . . . . ?
C11 C10 C9 C8 -175.0(9) . . . . ?
N12 C44 C45 C46 -0.2(17) . . . . ?
N12 C48 C47 C46 3.5(15) . . . . ?
C35 N9 N10 Fe0B -168.8(6) . . . 2_656 ?
C35 N9 N10 C38 0.7(9) . . . . ?
C35 C34 C33 C32 -173.6(9) . . . . ?
C15 N5 C19 C18 2.0(13) . . . . ?
C15 N5 C19 C20 -177.8(8) . . . . ?
C15 C14 C12 C11 175.8(9) . . . . ?
C15 C14 C12 C13 -5.3(16) . . . . ?
C15 C16 C17 C18 1.8(16) . . . . ?
C14 C15 C16 C17 -178.9(9) . . . . ?
C34 N8 C30 C29 -171.2(8) . . . . ?
C34 N8 C30 C31 4.4(13) . . . . ?
C34 C35 C36 C38 176.2(10) . . . . ?
C34 C35 C36 C37 -0.8(17) . . . . ?
C34 C33 C32 C31 -0.6(15) . . . . ?
C29 N7 C25 C26 0.6(14) . . . . ?
C29 C30 C31 C32 172.5(9) . . . . ?
C29 C28 C27 C26 0.3(17) . . . . ?
C12 C11 C10 N2 -166.8(9) . . . . ?
C12 C11 C10 C9 8.6(17) . . . . ?
C1 N1 C5 C6 177.3(8) . . . . ?
C1 N1 C5 C4 -1.2(13) . . . . ?
C1 C2 C3 C4 0.3(16) . . . . ?
C10 N2 C6 C5 -174.9(7) . . . . ?
C10 N2 C6 C7 2.8(13) . . . . ?
C10 C11 C12 C14 179.6(9) . . . . ?
C10 C11 C12 C13 0.6(16) . . . . ?
C10 C9 C8 C7 -0.2(15) . . . . ?
C5 N1 C1 C2 3.8(14) . . . . ?
C5 C6 C7 C8 174.5(9) . . . . ?
C5 C4 C3 C2 2.2(16) . . . . ?
C38 C39 C40 C41 178.5(11) . . . . ?
C39 N11 C43 C44 -176.1(8) . . . . ?
C39 N11 C43 C42 1.8(15) . . . . ?
C39 C38 C36 C35 176.5(10) . . . . ?
C39 C38 C36 C37 -6.4(18) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C19 N5 C15 C14 177.0(8) . . . . ?
C19 N5 C15 C16 -3.4(13) . . . . ?
C19 C18 C17 C16 -3.1(17) . . . . ?
C19 C20 C21 C22 -175.7(10) . . . . ?
C36 C35 C34 N8 -161.8(9) . . . . ?
C36 C35 C34 C33 14.4(18) . . . . ?
C36 C38 C39 N11 -163.8(10) . . . . ?
C36 C38 C39 C40 18.0(18) . . . . ?
C6 N2 C10 C11 174.5(7) . . . . ?
C6 N2 C10 C9 -1.4(12) . . . . ?
C6 C5 C4 C3 179.9(9) . . . . ?
C6 C7 C8 C9 1.5(15) . . . . ?
C30 N8 C34 C35 172.5(8) . . . . ?
C30 N8 C34 C33 -4.2(13) . . . . ?
C30 C29 C28 C27 -178.1(10) . . . . ?
C33 C32 C31 C30 0.7(15) . . . . ?
C43 N11 C39 C38 -180.0(8) . . . . ?
C43 N11 C39 C40 -1.6(14) . . . . ?
C43 C44 C45 C46 -173.4(10) . . . . ?
C43 C42 C41 C40 0(2) . . . . ?
C25 N7 C29 C30 177.8(8) . . . . ?
C25 N7 C29 C28 -0.8(13) . . . . ?
C25 C26 C27 C28 -0.5(17) . . . . ?
C28 C29 C30 N8 -176.6(9) . . . . ?
C28 C29 C30 C31 8.1(15) . . . . ?
C44 N12 C48 C47 -0.8(14) . . . . ?
C44 C43 C42 C41 176.8(11) . . . . ?
C44 C45 C46 C47 2.8(18) . . . . ?
C18 C19 C20 N6 174.8(9) . . . . ?
C18 C19 C20 C21 -10.5(15) . . . . ?
C16 C15 C14 N4 -165.8(9) . . . . ?
C16 C15 C14 C12 15.3(16) . . . . ?
C48 N12 C44 C43 173.0(8) . . . . ?
C48 N12 C44 C45 -0.8(14) . . . . ?
C48 C47 C46 C45 -4.4(17) . . . . ?
C24 N6 C20 C19 175.8(9) . . . . ?
C24 N6 C20 C21 1.0(14) . . . . ?
C24 C23 C22 C21 -2.4(17) . . . . ?
C4 C5 C6 N2 -171.8(9) . . . . ?
C4 C5 C6 C7 10.7(15) . . . . ?
C20 N6 C24 C23 -1.5(15) . . . . ?
C20 C19 C18 C17 -179.0(9) . . . . ?
C23 C22 C21 C20 2.0(17) . . . . ?
C42 C43 C44 N12 172.0(10) . . . . ?
C42 C43 C44 C45 -14.3(17) . . . . ?
