#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:12:54 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711631.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_7711631
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 0.836
_diffrn_measured_fraction_theta_max 0.836
_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     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.836
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_number            4554
_diffrn_reflns_point_group_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.836
_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         0.478
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0997
_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)+(0.1009P)²+66.3519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4227
_reflns_number_total             4554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02638d2.cif
_cod_data_source_block           fe4_600ps
_cod_database_code               7711631
_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 0.46884(5) 0.42488(10) 0.83372(6) 0.0539(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37795(5) 0.43091(11) 0.64321(6) 0.0590(5) Uani 1 1 d . . . . .
N3 N 0.4502(3) 0.3270(5) 0.7683(3) 0.0528(19) Uani 1 1 d . U . . .
N7 N 0.4103(3) 0.3663(6) 0.8356(3) 0.0539(19) Uani 1 1 d . U . . .
N11 N 0.6504(3) 0.5811(7) 0.8581(4) 0.063(2) Uani 1 1 d . U . . .
N9 N 0.5117(3) 0.5254(6) 0.8214(3) 0.0526(19) Uani 1 1 d . U . . .
N5 N 0.3595(3) 0.2827(7) 0.6014(4) 0.061(2) Uani 1 1 d . U . . .
N2 N 0.5118(3) 0.3111(6) 0.8742(4) 0.056(2) Uani 1 1 d . U . . .
N1 N 0.5041(3) 0.4842(6) 0.9131(3) 0.060(2) Uani 1 1 d . U . . .
N8 N 0.4224(3) 0.5369(6) 0.7997(3) 0.055(2) Uani 1 1 d . U . . .
N10 N 0.5616(3) 0.5326(6) 0.8404(3) 0.055(2) Uani 1 1 d . U . . .
N4 N 0.4154(3) 0.3242(6) 0.7121(4) 0.058(2) Uani 1 1 d . U . . .
N6 N 0.3380(3) 0.4579(7) 0.5438(4) 0.071(2) Uani 1 1 d . U . . .
C11 C 0.4670(4) 0.2279(8) 0.7873(4) 0.058(2) Uani 1 1 d . U . . .
N12 N 0.6949(3) 0.4112(7) 0.8552(4) 0.063(2) Uani 1 1 d . U . . .
F1 F 0.3513(3) -0.0021(8) 0.7881(4) 0.133(3) Uani 1 1 d . . . . .
C35 C 0.4919(4) 0.6237(7) 0.8100(4) 0.055(2) Uani 1 1 d . U . . .
F2 F 0.3186(3) 0.0786(8) 0.7039(4) 0.136(3) Uani 1 1 d . . . . .
F4 F 0.2739(3) 0.0683(7) 0.7452(4) 0.130(3) Uani 1 1 d . . . . .
C15 C 0.3731(4) 0.1986(8) 0.6359(5) 0.065(3) Uani 1 1 d . U . . .
C14 C 0.4083(4) 0.2213(7) 0.6961(5) 0.059(3) Uani 1 1 d . U . . .
C34 C 0.4394(4) 0.6306(7) 0.7919(4) 0.058(2) Uani 1 1 d . U . . .
C29 C 0.3675(4) 0.4265(8) 0.8101(4) 0.060(3) Uani 1 1 d . U . . .
C12 C 0.4391(4) 0.1569(7) 0.7423(5) 0.062(3) Uani 1 1 d . U . . .
C1 C 0.4984(4) 0.5790(8) 0.9293(5) 0.070(3) Uani 1 1 d . U . . .
H1 H 0.471572 0.620224 0.902876 0.085 Uiso 1 1 calc R . . . .
C10 C 0.5047(4) 0.2192(8) 0.8471(5) 0.063(3) Uani 1 1 d . U . . .
C5 C 0.5414(4) 0.4220(9) 0.9529(5) 0.067(3) Uani 1 1 d . U . . .
F3 F 0.2873(3) -0.0752(6) 0.7099(4) 0.136(3) Uani 1 1 d . . . . .
C38 C 0.5720(4) 0.6370(8) 0.8416(4) 0.062(3) Uani 1 1 d . U . . .
C39 C 0.6234(4) 0.6636(8) 0.8590(5) 0.073(3) Uani 1 1 d . U . . .
C19 C 0.3283(4) 0.2733(9) 0.5437(5) 0.069(3) Uani 1 1 d . U . . .
C36 C 0.5298(4) 0.6968(7) 0.8241(4) 0.060(3) Uani 1 1 d . U . . .
C6 C 0.5428(4) 0.3192(8) 0.9318(4) 0.060(3) Uani 1 1 d . U . . .
C30 C 0.3757(4) 0.5275(8) 0.7915(4) 0.063(3) Uani 1 1 d . U . . .
C9 C 0.5316(4) 0.1300(9) 0.8792(5) 0.073(3) Uani 1 1 d . U . . .
H9 H 0.527568 0.066196 0.861057 0.088 Uiso 1 1 calc R . . . .
C7 C 0.5703(4) 0.2333(10) 0.9645(5) 0.077(3) Uani 1 1 d . U . . .
H7 H 0.592712 0.239843 1.003800 0.093 Uiso 1 1 calc R . . . .
C33 C 0.4063(4) 0.7157(8) 0.7720(5) 0.074(3) Uani 1 1 d . U . . .
H33 H 0.416605 0.779639 0.765452 0.089 Uiso 1 1 calc R . . . .
C43 C 0.6991(4) 0.5937(8) 0.8732(5) 0.071(3) Uani 1 1 d . U . . .
C25 C 0.4068(4) 0.2728(9) 0.8560(5) 0.068(3) Uani 1 1 d . U . . .
H25 H 0.435367 0.230613 0.873811 0.082 Uiso 1 1 calc R . . . .
C28 C 0.3232(4) 0.3922(9) 0.8050(5) 0.074(3) Uani 1 1 d . U . . .
H28 H 0.294562 0.434378 0.787236 0.089 Uiso 1 1 calc R . . . .
C44 C 0.7233(4) 0.4978(9) 0.8665(4) 0.069(3) Uani 1 1 d . U . . .
C32 C 0.3583(4) 0.7036(8) 0.7621(5) 0.072(3) Uani 1 1 d . U . . .
H32 H 0.336462 0.760469 0.748778 0.086 Uiso 1 1 calc R . . . .
C31 C 0.3413(4) 0.6112(9) 0.7711(5) 0.073(3) Uani 1 1 d . U . . .
H31 H 0.308730 0.604130 0.764167 0.088 Uiso 1 1 calc R . . . .
C18 C 0.3080(4) 0.1765(10) 0.5188(5) 0.080(3) Uani 1 1 d . U . . .
H18 H 0.286902 0.169641 0.479246 0.096 Uiso 1 1 calc R . . . .
C16 C 0.3527(4) 0.0988(8) 0.6122(5) 0.076(3) Uani 1 1 d . U . . .
H16 H 0.361199 0.039961 0.635441 0.091 Uiso 1 1 calc R . . . .
C48 C 0.7106(4) 0.3246(9) 0.8420(5) 0.071(3) Uani 1 1 d . U . . .
H48 H 0.691590 0.263932 0.833961 0.085 Uiso 1 1 calc R . . . .
C24 C 0.3332(5) 0.5485(9) 0.5157(5) 0.079(3) Uani 1 1 d . U . . .
H24 H 0.346463 0.608912 0.537277 0.095 Uiso 1 1 calc R . . . .
C4 C 0.5736(4) 0.4575(10) 1.0091(5) 0.076(3) Uani 1 1 d . U . . .
H4 H 0.598317 0.413896 1.036617 0.091 Uiso 1 1 calc R . . . .
C2 C 0.5308(4) 0.6185(10) 0.9837(5) 0.078(3) Uani 1 1 d . U . . .
H2 H 0.526924 0.686239 0.993092 0.094 Uiso 1 1 calc R . . . .
C8 C 0.5638(4) 0.1396(9) 0.9380(5) 0.078(3) Uani 1 1 d . U . . .
H8 H 0.581276 0.081378 0.959582 0.094 Uiso 1 1 calc R . . . .
C20 C 0.3183(4) 0.3699(9) 0.5109(5) 0.071(3) Uani 1 1 d . U . . .
C3 C 0.5682(5) 0.5567(10) 1.0230(5) 0.083(3) Uani 1 1 d . U . . .
H3 H 0.590348 0.582024 1.059758 0.100 Uiso 1 1 calc R . . . .
C26 C 0.3620(4) 0.2358(9) 0.8516(5) 0.078(3) Uani 1 1 d . U . . .
H26 H 0.360862 0.170816 0.866038 0.094 Uiso 1 1 calc R . . . .
C13 C 0.4415(5) 0.0403(8) 0.7451(6) 0.088(4) Uani 1 1 d . U . . .
H13A H 0.471299 0.018885 0.780179 0.132 Uiso 1 1 calc GR . . . .
H13B H 0.442784 0.013615 0.712985 0.132 Uiso 1 1 calc GR . . . .
H13C H 0.412100 0.013615 0.744061 0.132 Uiso 1 1 calc GR . . . .
C37 C 0.5261(4) 0.8145(8) 0.8247(6) 0.086(4) Uani 1 1 d . U . . .
H37A H 0.491592 0.835463 0.799959 0.128 Uiso 1 1 calc GR . . . .
H37B H 0.546583 0.844876 0.811458 0.128 Uiso 1 1 calc GR . . . .
H37C H 0.537951 0.837727 0.863152 0.128 Uiso 1 1 calc GR . . . .
C27 C 0.3209(5) 0.2976(10) 0.8257(5) 0.081(3) Uani 1 1 d . U . . .
H27 H 0.290757 0.275338 0.822067 0.097 Uiso 1 1 calc R . . . .
C23 C 0.3099(5) 0.5559(11) 0.4575(5) 0.087(4) Uani 1 1 d . U . . .
H23 H 0.307978 0.619736 0.440267 0.104 Uiso 1 1 calc R . . . .
C47 C 0.7549(4) 0.3223(10) 0.8398(5) 0.079(3) Uani 1 1 d . U . . .
H47 H 0.764451 0.261974 0.829009 0.095 Uiso 1 1 calc R . . . .
C42 C 0.7234(5) 0.6902(10) 0.8923(6) 0.090(4) Uani 1 1 d . U . . .
H42 H 0.757178 0.697926 0.903690 0.108 Uiso 1 1 calc R . . . .
C22 C 0.2893(5) 0.4687(11) 0.4247(5) 0.091(4) Uani 1 1 d . U . . .
H22 H 0.272480 0.472474 0.384857 0.109 Uiso 1 1 calc R . . . .
C17 C 0.3201(4) 0.0925(10) 0.5542(6) 0.084(3) Uani 1 1 d . U . . .
H17 H 0.305678 0.028263 0.538196 0.101 Uiso 1 1 calc R . . . .
C40 C 0.6471(5) 0.7620(8) 0.8778(5) 0.083(3) Uani 1 1 d . U . . .
H40 H 0.628941 0.818643 0.879097 0.099 Uiso 1 1 calc R . . . .
C21 C 0.2939(4) 0.3756(11) 0.4516(5) 0.084(3) Uani 1 1 d . U . . .
H21 H 0.280468 0.315447 0.429797 0.101 Uiso 1 1 calc R . . . .
C45 C 0.7674(4) 0.4994(11) 0.8659(6) 0.090(4) Uani 1 1 d . U . . .
H45 H 0.785745 0.560918 0.873542 0.108 Uiso 1 1 calc R . . . .
C46 C 0.7838(5) 0.4108(11) 0.8540(6) 0.095(4) Uani 1 1 d . U . . .
H46 H 0.814455 0.409768 0.855484 0.114 Uiso 1 1 calc R . . . .
C41 C 0.6959(5) 0.7734(10) 0.8938(6) 0.099(4) Uani 1 1 d . U . . .
H41 H 0.711351 0.838209 0.906101 0.118 Uiso 1 1 calc R . . . .
B1 B 0.3093(5) 0.0163(12) 0.7363(7) 0.084(4) Uani 1 1 d . . . . .
C49 C 0.4289(8) -0.1436(19) 0.9061(8) 0.134(5) Uani 1 1 d . U . . .
N13 N 0.4083(6) -0.2249(14) 0.9023(6) 0.143(5) Uani 1 1 d . U . . .
C50 C 0.4500(7) -0.0452(15) 0.9121(8) 0.143(5) Uani 1 1 d . U . . .
H50A H 0.427859 -0.003380 0.879249 0.214 Uiso 1 1 calc GR . . . .
H50B H 0.482145 -0.051792 0.915047 0.214 Uiso 1 1 calc GR . . . .
H50C H 0.454547 -0.012569 0.946175 0.214 Uiso 1 1 calc GR . . . .
F6 F 0.9145(15) 0.612(3) 0.9841(15) 0.170(12) Uani 0.33(2) 1 d D U P A 1
F7 F 0.8456(15) 0.700(3) 0.9460(15) 0.170(13) Uani 0.33(2) 1 d D U P A 1
F8 F 0.8565(14) 0.582(3) 1.0076(16) 0.173(13) Uani 0.33(2) 1 d D U P A 1
F5 F 0.9024(14) 0.725(3) 1.0360(13) 0.174(13) Uani 0.33(2) 1 d D U P A 1
B2 B 0.8806(11) 0.653(2) 0.9946(12) 0.171(12) Uani 0.33(2) 1 d D U P A 1
B3 B 0.8863(7) 0.6301(12) 0.9992(7) 0.117(7) Uani 0.67(2) 1 d D U P A 2
F12 F 0.9355(6) 0.6503(14) 1.0221(10) 0.188(9) Uani 0.67(2) 1 d D U P A 2
F9 F 0.8585(7) 0.7149(13) 0.9759(8) 0.168(8) Uani 0.67(2) 1 d D U P A 2
F10 F 0.8749(6) 0.5504(11) 0.9626(6) 0.152(7) Uani 0.67(2) 1 d D U P A 2
F11 F 0.8846(8) 0.5952(12) 1.0443(7) 0.148(6) Uani 0.67(2) 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 86.7(3) . . ?
N7 Fe0A N9 160.4(3) . . ?
N7 Fe0A N1 96.1(3) . . ?
N9 Fe0A N3 99.4(3) . . ?
N2 Fe0A N3 80.0(3) . . ?
N2 Fe0A N7 93.8(3) . . ?
N2 Fe0A N9 105.6(3) . . ?
N2 Fe0A N1 80.8(3) . . ?
N2 Fe0A N8 172.4(3) . . ?
N1 Fe0A N3 160.7(3) . . ?
N1 Fe0A N9 84.3(3) . . ?
N8 Fe0A N3 104.1(3) . . ?
N8 Fe0A N7 80.2(3) . . ?
N8 Fe0A N9 80.3(3) . . ?
N8 Fe0A N1 95.1(3) . . ?
N11 Fe0B N5 144.1(3) 2_656 . ?
N11 Fe0B N10 76.0(3) 2_656 2_656 ?
N11 Fe0B N4 129.6(3) 2_656 . ?
N11 Fe0B N6 83.1(3) 2_656 . ?
N11 Fe0B N12 72.3(3) 2_656 2_656 ?
N5 Fe0B N6 71.4(3) . . ?
N5 Fe0B N12 85.3(3) . 2_656 ?
N10 Fe0B N5 128.2(3) 2_656 . ?
N10 Fe0B N6 91.7(3) 2_656 . ?
N10 Fe0B N12 146.1(3) 2_656 2_656 ?
N4 Fe0B N5 76.7(3) . . ?
N4 Fe0B N10 101.1(3) . 2_656 ?
N4 Fe0B N6 146.8(3) . . ?
N4 Fe0B N12 90.2(3) . 2_656 ?
N12 Fe0B N6 96.0(3) 2_656 . ?
N4 N3 Fe0A 136.3(6) . . ?
N4 N3 C11 109.2(8) . . ?
C11 N3 Fe0A 111.6(6) . . ?
C29 N7 Fe0A 115.3(6) . . ?
C25 N7 Fe0A 128.0(7) . . ?
C25 N7 C29 116.6(8) . . ?
C39 N11 Fe0B 117.2(7) . 2_656 ?
C43 N11 Fe0B 120.2(7) . 2_656 ?
C43 N11 C39 120.2(9) . . ?
N10 N9 Fe0A 134.8(6) . . ?
N10 N9 C35 108.2(7) . . ?
C35 N9 Fe0A 111.9(6) . . ?
C15 N5 Fe0B 116.0(7) . . ?
C15 N5 C19 121.0(9) . . ?
C19 N5 Fe0B 122.0(7) . . ?
C10 N2 Fe0A 119.3(7) . . ?
C10 N2 C6 121.2(9) . . ?
C6 N2 Fe0A 118.5(7) . . ?
C1 N1 Fe0A 127.7(7) . . ?
C1 N1 C5 118.4(9) . . ?
C5 N1 Fe0A 113.5(7) . . ?
C34 N8 Fe0A 118.9(6) . . ?
C30 N8 Fe0A 119.2(7) . . ?
C30 N8 C34 121.2(8) . . ?
N9 N10 Fe0B 138.0(6) . 2_656 ?
N9 N10 C38 106.5(7) . . ?
C38 N10 Fe0B 114.8(7) . 2_656 ?
N3 N4 Fe0B 137.9(6) . . ?
N3 N4 C14 106.9(8) . . ?
C14 N4 Fe0B 114.6(7) . . ?
C24 N6 Fe0B 128.1(8) . . ?
C24 N6 C20 116.9(10) . . ?
C20 N6 Fe0B 114.9(8) . . ?
N3 C11 C12 109.3(9) . . ?
N3 C11 C10 115.3(9) . . ?
C12 C11 C10 135.2(9) . . ?
C44 N12 Fe0B 115.9(7) . 2_656 ?
C48 N12 Fe0B 126.7(7) . 2_656 ?
C48 N12 C44 117.3(10) . . ?
N9 C35 C34 115.5(8) . . ?
N9 C35 C36 110.2(9) . . ?
C36 C35 C34 134.0(9) . . ?
N5 C15 C14 114.1(9) . . ?
N5 C15 C16 119.8(10) . . ?
C16 C15 C14 126.0(11) . . ?
N4 C14 C15 117.0(9) . . ?
N4 C14 C12 111.3(9) . . ?
C12 C14 C15 131.6(9) . . ?
N8 C34 C35 110.5(8) . . ?
N8 C34 C33 118.6(10) . . ?
C33 C34 C35 130.7(10) . . ?
N7 C29 C30 112.4(9) . . ?
N7 C29 C28 121.3(10) . . ?
C28 C29 C30 126.3(10) . . ?
C11 C12 C13 127.6(11) . . ?
C14 C12 C11 103.1(8) . . ?
C14 C12 C13 129.3(11) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(11) . . ?
C2 C1 H1 118.7 . . ?
N2 C10 C11 111.0(9) . . ?
N2 C10 C9 119.4(10) . . ?
C9 C10 C11 129.5(10) . . ?
N1 C5 C6 114.0(9) . . ?
N1 C5 C4 120.5(11) . . ?
C4 C5 C6 125.4(10) . . ?
N10 C38 C39 116.4(9) . . ?
C36 C38 N10 111.4(9) . . ?
C36 C38 C39 132.2(10) . . ?
N11 C39 C38 113.1(9) . . ?
N11 C39 C40 119.6(11) . . ?
C40 C39 C38 127.2(11) . . ?
N5 C19 C18 120.8(11) . . ?
N5 C19 C20 115.4(10) . . ?
C18 C19 C20 123.8(11) . . ?
C35 C36 C37 128.2(10) . . ?
C38 C36 C35 103.6(9) . . ?
C38 C36 C37 128.0(9) . . ?
N2 C6 C5 112.4(9) . . ?
N2 C6 C7 120.7(11) . . ?
C7 C6 C5 126.9(11) . . ?
N8 C30 C29 112.8(8) . . ?
N8 C30 C31 121.5(10) . . ?
C31 C30 C29 125.5(10) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.8(11) . . ?
C8 C9 H9 120.6 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(11) . . ?
C8 C7 H7 120.5 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.2(11) . . ?
C32 C33 H33 120.4 . . ?
N11 C43 C44 114.6(9) . . ?
N11 C43 C42 121.2(11) . . ?
C42 C43 C44 124.2(11) . . ?
N7 C25 H25 118.4 . . ?
N7 C25 C26 123.3(10) . . ?
C26 C25 H25 118.4 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(11) . . ?
C27 C28 H28 119.7 . . ?
N12 C44 C43 113.1(10) . . ?
N12 C44 C45 123.0(11) . . ?
C45 C44 C43 123.6(11) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 C33 122.6(10) . . ?
C31 C32 H32 118.7 . . ?
C30 C31 H31 121.7 . . ?
C32 C31 C30 116.7(11) . . ?
C32 C31 H31 121.7 . . ?
C19 C18 H18 121.0 . . ?
C17 C18 C19 118.0(11) . . ?
C17 C18 H18 121.0 . . ?
C15 C16 H16 121.2 . . ?
C17 C16 C15 117.7(11) . . ?
C17 C16 H16 121.2 . . ?
N12 C48 H48 119.0 . . ?
N12 C48 C47 122.0(11) . . ?
C47 C48 H48 119.0 . . ?
N6 C24 H24 118.2 . . ?
N6 C24 C23 123.7(12) . . ?
C23 C24 H24 118.2 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(12) . . ?
C3 C4 H4 120.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(12) . . ?
C3 C2 H2 120.7 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.7(11) . . ?
C7 C8 H8 119.6 . . ?
N6 C20 C19 114.6(10) . . ?
N6 C20 C21 120.5(12) . . ?
C21 C20 C19 124.8(11) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(12) . . ?
C2 C3 H3 119.8 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.8(11) . . ?
C27 C26 H26 121.1 . . ?
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 H27 119.8 . . ?
C26 C27 C28 120.4(11) . . ?
C26 C27 H27 119.8 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.3(13) . . ?
C22 C23 H23 120.3 . . ?
C48 C47 H47 120.6 . . ?
C46 C47 C48 118.7(12) . . ?
C46 C47 H47 120.6 . . ?
C43 C42 H42 120.8 . . ?
C41 C42 C43 118.4(11) . . ?
C41 C42 H42 120.8 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.7(12) . . ?
C21 C22 H22 120.7 . . ?
C18 C17 C16 122.6(11) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(12) . . ?
C41 C40 H40 120.1 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(12) . . ?
C22 C21 H21 119.6 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.3(12) . . ?
C46 C45 H45 120.3 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.5(13) . . ?
C45 C46 H46 120.2 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.8(12) . . ?
C40 C41 H41 119.6 . . ?
F1 B1 F4 108.5(13) . . ?
F1 B1 F3 110.3(13) . . ?
F2 B1 F1 111.9(12) . . ?
F2 B1 F4 106.7(12) . . ?
F2 B1 F3 112.9(14) . . ?
F3 B1 F4 106.2(11) . . ?
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 107(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 114(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 109(2) . . ?
F12 B3 F10 106.8(15) . . ?
F9 B3 F12 111.3(15) . . ?
F9 B3 F10 114.5(17) . . ?
F9 B3 F11 113.0(16) . . ?
F11 B3 F12 102.5(16) . . ?
F11 B3 F10 107.9(14) . . ?
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 2.004(8) . ?
Fe0A N7 1.989(8) . ?
Fe0A N9 2.001(8) . ?
Fe0A N2 1.894(8) . ?
Fe0A N1 2.000(8) . ?
Fe0A N8 1.898(7) . ?
Fe0B N11 2.109(8) 2_656 ?
Fe0B N5 2.136(8) . ?
Fe0B N10 2.130(8) 2_656 ?
Fe0B N4 2.117(8) . ?
Fe0B N6 2.346(9) . ?
Fe0B N12 2.292(8) 2_656 ?
N3 N4 1.339(11) . ?
N3 C11 1.368(12) . ?
N7 C29 1.369(12) . ?
N7 C25 1.348(13) . ?
N11 C39 1.356(13) . ?
N11 C43 1.349(13) . ?
N9 N10 1.352(10) . ?
N9 C35 1.365(12) . ?
N5 C15 1.346(13) . ?
N5 C19 1.356(13) . ?
N2 C10 1.348(12) . ?
N2 C6 1.352(12) . ?
N1 C1 1.335(13) . ?
N1 C5 1.358(13) . ?
N8 C34 1.372(12) . ?
N8 C30 1.348(13) . ?
N10 C38 1.373(12) . ?
N4 C14 1.371(12) . ?
N6 C24 1.356(14) . ?
N6 C20 1.372(14) . ?
C11 C12 1.407(14) . ?
C11 C10 1.432(14) . ?
N12 C44 1.351(13) . ?
N12 C48 1.334(13) . ?
F1 B1 1.353(16) . ?
C35 C34 1.435(13) . ?
C35 C36 1.389(13) . ?
F2 B1 1.330(16) . ?
F4 B1 1.408(17) . ?
C15 C14 1.451(14) . ?
C15 C16 1.426(14) . ?
C14 C12 1.389(14) . ?
C34 C33 1.399(14) . ?
C29 C30 1.460(14) . ?
C29 C28 1.380(14) . ?
C12 C13 1.496(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(15) . ?
C10 C9 1.416(14) . ?
C5 C6 1.448(15) . ?
C5 C4 1.401(15) . ?
F3 B1 1.360(16) . ?
C38 C39 1.445(15) . ?
C38 C36 1.372(14) . ?
C39 C40 1.414(15) . ?
C19 C18 1.396(15) . ?
C19 C20 1.464(16) . ?
C36 C37 1.514(14) . ?
C6 C7 1.394(14) . ?
C30 C31 1.407(15) . ?
C9 H9 0.9300 . ?
C9 C8 1.385(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(16) . ?
C33 H33 0.9300 . ?
C33 C32 1.375(15) . ?
C43 C44 1.500(16) . ?
C43 C42 1.401(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.412(15) . ?
C28 H28 0.9300 . ?
C28 C27 1.355(16) . ?
C44 C45 1.373(15) . ?
C32 H32 0.9300 . ?
C32 C31 1.369(16) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.362(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(16) . ?
C48 H48 0.9300 . ?
C48 C47 1.404(15) . ?
C24 H24 0.9300 . ?
C24 C23 1.362(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.362(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(16) . ?
C8 H8 0.9300 . ?
C20 C21 1.386(15) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.346(15) . ?
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 1.364(17) . ?
C47 H47 0.9300 . ?
C47 C46 1.369(17) . ?
C42 H42 0.9300 . ?
C42 C41 1.377(17) . ?
C22 H22 0.9300 . ?
C22 C21 1.369(17) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.347(16) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.351(18) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.20(2) . ?
C49 C50 1.39(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.33(2) . ?
F7 B2 1.34(2) . ?
F8 B2 1.33(2) . ?
F5 B2 1.33(2) . ?
B3 F12 1.336(15) . ?
B3 F9 1.326(15) . ?
B3 F10 1.342(15) . ?
B3 F11 1.335(15) . ?
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 34.6(14) . . . . ?
Fe0A N3 N4 C14 -155.2(7) . . . . ?
Fe0A N3 C11 C12 159.6(6) . . . . ?
Fe0A N3 C11 C10 -16.3(10) . . . . ?
Fe0A N7 C29 C30 -5.7(10) . . . . ?
Fe0A N7 C29 C28 175.7(8) . . . . ?
Fe0A N7 C25 C26 -175.4(8) . . . . ?
Fe0A N9 N10 Fe0B 39.9(13) . . . 2_656 ?
Fe0A N9 N10 C38 -150.6(7) . . . . ?
Fe0A N9 C35 C34 -18.3(10) . . . . ?
Fe0A N9 C35 C36 156.3(7) . . . . ?
Fe0A N2 C10 C11 6.0(11) . . . . ?
Fe0A N2 C10 C9 -170.7(7) . . . . ?
Fe0A N2 C6 C5 -5.9(11) . . . . ?
Fe0A N2 C6 C7 171.7(7) . . . . ?
Fe0A N1 C1 C2 -168.5(8) . . . . ?
Fe0A N1 C5 C6 -9.3(11) . . . . ?
Fe0A N1 C5 C4 172.5(8) . . . . ?
Fe0A N8 C34 C35 2.6(11) . . . . ?
Fe0A N8 C34 C33 -173.9(7) . . . . ?
Fe0A N8 C30 C29 -1.2(11) . . . . ?
Fe0A N8 C30 C31 174.3(7) . . . . ?
Fe0B N11 C39 C38 -17.7(12) 2_656 . . . ?
Fe0B N11 C39 C40 160.2(9) 2_656 . . . ?
Fe0B N11 C43 C44 22.0(13) 2_656 . . . ?
Fe0B N11 C43 C42 -159.2(9) 2_656 . . . ?
Fe0B N5 C15 C14 -13.7(11) . . . . ?
Fe0B N5 C15 C16 165.8(8) . . . . ?
Fe0B N5 C19 C18 -166.0(8) . . . . ?
Fe0B N5 C19 C20 14.5(12) . . . . ?
Fe0B N10 C38 C39 -5.7(12) 2_656 . . . ?
Fe0B N10 C38 C36 172.9(7) 2_656 . . . ?
Fe0B N4 C14 C15 -5.4(11) . . . . ?
Fe0B N4 C14 C12 172.1(6) . . . . ?
Fe0B N6 C24 C23 178.9(9) . . . . ?
Fe0B N6 C20 C19 -3.5(11) . . . . ?
Fe0B N6 C20 C21 -179.9(8) . . . . ?
Fe0B N12 C44 C43 -4.8(11) 2_656 . . . ?
Fe0B N12 C44 C45 -178.5(9) 2_656 . . . ?
Fe0B N12 C48 C47 177.0(7) 2_656 . . . ?
N3 Fe0A N2 C10 -11.8(7) . . . . ?
N3 Fe0A N2 C6 179.3(7) . . . . ?
N3 Fe0A N8 C34 -107.1(7) . . . . ?
N3 Fe0A N8 C30 82.5(7) . . . . ?
N3 N4 C14 C15 -178.1(8) . . . . ?
N3 N4 C14 C12 -0.6(11) . . . . ?
N3 C11 C12 C14 3.8(11) . . . . ?
N3 C11 C12 C13 -174.2(10) . . . . ?
N3 C11 C10 N2 7.4(12) . . . . ?
N3 C11 C10 C9 -176.3(10) . . . . ?
N7 Fe0A N2 C10 74.1(7) . . . . ?
N7 Fe0A N2 C6 -94.8(7) . . . . ?
N7 Fe0A N8 C34 168.9(7) . . . . ?
N7 Fe0A N8 C30 -1.5(7) . . . . ?
N7 C29 C30 N8 4.5(12) . . . . ?
N7 C29 C30 C31 -170.8(9) . . . . ?
N7 C29 C28 C27 0.5(16) . . . . ?
N7 C25 C26 C27 -0.1(17) . . . . ?
N11 C39 C40 C41 1.0(19) . . . . ?
N11 C43 C44 N12 -10.0(14) . . . . ?
N11 C43 C44 C45 163.7(11) . . . . ?
N11 C43 C42 C41 -1.9(19) . . . . ?
N9 Fe0A N2 C10 -108.8(7) . . . . ?
N9 Fe0A N2 C6 82.2(7) . . . . ?
N9 Fe0A N8 C34 -9.8(7) . . . . ?
N9 Fe0A N8 C30 179.8(7) . . . . ?
N9 N10 C38 C39 -178.0(8) . . . . ?
N9 N10 C38 C36 0.6(11) . . . . ?
N9 C35 C34 N8 10.7(12) . . . . ?
N9 C35 C34 C33 -173.3(10) . . . . ?
N9 C35 C36 C38 2.7(11) . . . . ?
N9 C35 C36 C37 -172.7(10) . . . . ?
N5 C15 C14 N4 12.7(13) . . . . ?
N5 C15 C14 C12 -164.2(10) . . . . ?
N5 C15 C16 C17 1.0(16) . . . . ?
N5 C19 C18 C17 0.7(17) . . . . ?
N5 C19 C20 N6 -6.2(13) . . . . ?
N5 C19 C20 C21 170.0(10) . . . . ?
N2 C10 C9 C8 1.0(15) . . . . ?
N2 C6 C7 C8 -2.9(15) . . . . ?
N1 Fe0A N2 C10 169.7(7) . . . . ?
N1 Fe0A N2 C6 0.8(7) . . . . ?
N1 Fe0A N8 C34 73.6(7) . . . . ?
N1 Fe0A N8 C30 -96.8(7) . . . . ?
N1 C1 C2 C3 -3.4(17) . . . . ?
N1 C5 C6 N2 9.9(12) . . . . ?
N1 C5 C6 C7 -167.6(10) . . . . ?
N1 C5 C4 C3 -2.4(16) . . . . ?
N8 C34 C33 C32 1.5(15) . . . . ?
N8 C30 C31 C32 -2.3(15) . . . . ?
N10 N9 C35 C34 -177.1(8) . . . . ?
N10 N9 C35 C36 -2.5(11) . . . . ?
N10 C38 C39 N11 15.2(14) . . . . ?
N10 C38 C39 C40 -162.5(11) . . . . ?
N10 C38 C36 C35 -2.0(11) . . . . ?
N10 C38 C36 C37 173.5(10) . . . . ?
N4 N3 C11 C12 -4.5(11) . . . . ?
N4 N3 C11 C10 179.6(8) . . . . ?
N4 C14 C12 C11 -2.0(11) . . . . ?
N4 C14 C12 C13 176.0(10) . . . . ?
N6 C24 C23 C22 1(2) . . . . ?
N6 C20 C21 C22 0.5(18) . . . . ?
C11 N3 N4 Fe0B -167.0(7) . . . . ?
C11 N3 N4 C14 3.1(10) . . . . ?
C11 C10 C9 C8 -175.0(10) . . . . ?
N12 C44 C45 C46 -0.6(19) . . . . ?
N12 C48 C47 C46 2.7(17) . . . . ?
C35 N9 N10 Fe0B -168.3(7) . . . 2_656 ?
C35 N9 N10 C38 1.2(10) . . . . ?
C35 C34 C33 C32 -174.1(10) . . . . ?
C15 N5 C19 C18 2.2(15) . . . . ?
C15 N5 C19 C20 -177.3(9) . . . . ?
C15 C14 C12 C11 175.0(10) . . . . ?
C15 C14 C12 C13 -7.0(18) . . . . ?
C15 C16 C17 C18 1.9(18) . . . . ?
C14 C15 C16 C17 -179.5(10) . . . . ?
C34 N8 C30 C29 -171.4(8) . . . . ?
C34 N8 C30 C31 4.2(14) . . . . ?
C34 C35 C36 C38 175.9(11) . . . . ?
C34 C35 C36 C37 0.4(19) . . . . ?
C34 C33 C32 C31 0.1(17) . . . . ?
C29 N7 C25 C26 0.5(15) . . . . ?
C29 C30 C31 C32 172.6(10) . . . . ?
C29 C28 C27 C26 0.0(18) . . . . ?
C12 C11 C10 N2 -167.1(10) . . . . ?
C12 C11 C10 C9 9.2(19) . . . . ?
C1 N1 C5 C6 177.1(9) . . . . ?
C1 N1 C5 C4 -1.0(15) . . . . ?
C1 C2 C3 C4 -0.2(18) . . . . ?
C10 N2 C6 C5 -174.7(8) . . . . ?
C10 N2 C6 C7 3.0(14) . . . . ?
C10 C11 C12 C14 178.6(11) . . . . ?
C10 C11 C12 C13 0.6(19) . . . . ?
C10 C9 C8 C7 -0.9(17) . . . . ?
C5 N1 C1 C2 4.0(16) . . . . ?
C5 C6 C7 C8 174.4(10) . . . . ?
C5 C4 C3 C2 2.9(18) . . . . ?
C38 C39 C40 C41 178.5(12) . . . . ?
C39 N11 C43 C44 -176.1(9) . . . . ?
C39 N11 C43 C42 2.7(17) . . . . ?
C39 C38 C36 C35 176.3(11) . . . . ?
C39 C38 C36 C37 -8(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C19 N5 C15 C14 177.4(8) . . . . ?
C19 N5 C15 C16 -3.0(15) . . . . ?
C19 C18 C17 C16 -2.8(19) . . . . ?
C19 C20 C21 C22 -175.5(11) . . . . ?
C36 C35 C34 N8 -162.1(10) . . . . ?
C36 C35 C34 C33 14(2) . . . . ?
C36 C38 C39 N11 -163.0(11) . . . . ?
C36 C38 C39 C40 19(2) . . . . ?
C6 N2 C10 C11 174.7(8) . . . . ?
C6 N2 C10 C9 -2.0(14) . . . . ?
C6 C5 C4 C3 179.7(10) . . . . ?
C6 C7 C8 C9 1.8(17) . . . . ?
C30 N8 C34 C35 172.8(8) . . . . ?
C30 N8 C34 C33 -3.7(14) . . . . ?
C30 C29 C28 C27 -177.9(11) . . . . ?
C33 C32 C31 C30 0.2(17) . . . . ?
C43 N11 C39 C38 179.9(9) . . . . ?
C43 N11 C39 C40 -2.3(16) . . . . ?
C43 C44 C45 C46 -173.6(12) . . . . ?
C43 C42 C41 C40 1(2) . . . . ?
C25 N7 C29 C30 177.8(8) . . . . ?
C25 N7 C29 C28 -0.7(14) . . . . ?
C25 C26 C27 C28 -0.2(18) . . . . ?
C28 C29 C30 N8 -177.1(10) . . . . ?
C28 C29 C30 C31 7.6(17) . . . . ?
C44 N12 C48 C47 0.2(15) . . . . ?
C44 C43 C42 C41 176.8(12) . . . . ?
C44 C45 C46 C47 3(2) . . . . ?
C18 C19 C20 N6 174.3(10) . . . . ?
C18 C19 C20 C21 -9.5(18) . . . . ?
C16 C15 C14 N4 -166.8(10) . . . . ?
C16 C15 C14 C12 16.3(18) . . . . ?
C48 N12 C44 C43 172.4(9) . . . . ?
C48 N12 C44 C45 -1.3(16) . . . . ?
C48 C47 C46 C45 -4.4(19) . . . . ?
C24 N6 C20 C19 175.3(10) . . . . ?
C24 N6 C20 C21 -1.2(15) . . . . ?
C24 C23 C22 C21 -1.6(19) . . . . ?
C4 C5 C6 N2 -172.0(10) . . . . ?
C4 C5 C6 C7 10.5(17) . . . . ?
C20 N6 C24 C23 0.4(17) . . . . ?
C20 C19 C18 C17 -179.8(10) . . . . ?
C23 C22 C21 C20 0.9(19) . . . . ?
C42 C43 C44 N12 171.3(11) . . . . ?
C42 C43 C44 C45 -15.1(18) . . . . ?
