#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:12:54 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711637.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_7711637
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 0.953
_diffrn_measured_fraction_theta_max 0.953
_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     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_number            5218
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         1.886
_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         0.401
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         5218
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.1208
_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)+(0.1137P)²+79.7709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.2846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4663
_reflns_number_total             5218
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02638d2.cif
_cod_data_source_block           fe4_50ns
_cod_database_code               7711637
_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 0.46877(6) 0.42534(11) 0.83357(7) 0.0547(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37802(6) 0.43145(12) 0.64324(7) 0.0597(5) Uani 1 1 d . . . . .
N3 N 0.4508(3) 0.3265(6) 0.7686(4) 0.056(2) Uani 1 1 d . U . . .
N7 N 0.4101(3) 0.3667(7) 0.8353(4) 0.055(2) Uani 1 1 d . U . . .
N11 N 0.6507(3) 0.5813(7) 0.8582(4) 0.061(2) Uani 1 1 d . U . . .
N9 N 0.5120(3) 0.5255(6) 0.8214(4) 0.054(2) Uani 1 1 d . U . . .
N5 N 0.3595(3) 0.2839(7) 0.6015(4) 0.061(2) Uani 1 1 d . U . . .
N2 N 0.5119(3) 0.3121(6) 0.8746(4) 0.059(2) Uani 1 1 d . U . . .
N1 N 0.5038(3) 0.4839(7) 0.9132(4) 0.062(2) Uani 1 1 d . U . . .
N8 N 0.4226(3) 0.5370(6) 0.7991(4) 0.058(2) Uani 1 1 d . U . . .
N10 N 0.5610(3) 0.5340(6) 0.8404(3) 0.051(2) Uani 1 1 d . U . . .
N4 N 0.4157(3) 0.3257(6) 0.7128(4) 0.059(2) Uani 1 1 d . U . . .
N6 N 0.3386(4) 0.4580(8) 0.5441(4) 0.070(3) Uani 1 1 d . U . . .
C11 C 0.4664(4) 0.2278(8) 0.7867(5) 0.058(3) Uani 1 1 d . U . . .
N12 N 0.6950(3) 0.4106(8) 0.8556(4) 0.068(3) Uani 1 1 d . U . . .
F1 F 0.3513(4) -0.0022(9) 0.7881(4) 0.136(3) Uani 1 1 d . . . . .
C35 C 0.4915(4) 0.6246(8) 0.8100(4) 0.055(3) Uani 1 1 d . U . . .
F2 F 0.3183(4) 0.0798(9) 0.7038(5) 0.139(4) Uani 1 1 d . . . . .
F4 F 0.2736(4) 0.0684(7) 0.7449(5) 0.129(3) Uani 1 1 d . . . . .
C15 C 0.3731(4) 0.1985(9) 0.6355(5) 0.065(3) Uani 1 1 d . U . . .
C14 C 0.4079(4) 0.2224(8) 0.6954(5) 0.060(3) Uani 1 1 d . U . . .
C34 C 0.4391(4) 0.6305(9) 0.7920(5) 0.062(3) Uani 1 1 d . U . . .
C29 C 0.3676(4) 0.4272(9) 0.8097(5) 0.066(3) Uani 1 1 d . U . . .
C12 C 0.4391(4) 0.1585(8) 0.7421(5) 0.062(3) Uani 1 1 d . U . . .
C1 C 0.4985(5) 0.5796(10) 0.9292(5) 0.074(3) Uani 1 1 d . U . . .
H1 H 0.472104 0.621186 0.902453 0.089 Uiso 1 1 calc R . . . .
C10 C 0.5044(4) 0.2187(8) 0.8465(5) 0.063(3) Uani 1 1 d . U . . .
C5 C 0.5411(4) 0.4223(10) 0.9527(5) 0.068(3) Uani 1 1 d . U . . .
F3 F 0.2869(4) -0.0753(7) 0.7096(5) 0.134(4) Uani 1 1 d . . . . .
C38 C 0.5722(4) 0.6376(8) 0.8410(4) 0.060(3) Uani 1 1 d . U . . .
C39 C 0.6234(5) 0.6621(9) 0.8590(5) 0.073(3) Uani 1 1 d . U . . .
C19 C 0.3287(4) 0.2727(10) 0.5439(6) 0.070(3) Uani 1 1 d . U . . .
C36 C 0.5296(4) 0.6968(8) 0.8239(5) 0.062(3) Uani 1 1 d . U . . .
C6 C 0.5434(4) 0.3198(9) 0.9328(5) 0.062(3) Uani 1 1 d . U . . .
C30 C 0.3753(4) 0.5274(9) 0.7911(5) 0.060(3) Uani 1 1 d . U . . .
C9 C 0.5312(5) 0.1303(9) 0.8785(6) 0.070(3) Uani 1 1 d . U . . .
H9 H 0.527448 0.066360 0.860604 0.084 Uiso 1 1 calc R . . . .
C7 C 0.5711(5) 0.2346(10) 0.9651(6) 0.077(3) Uani 1 1 d . U . . .
H7 H 0.594219 0.240844 1.004272 0.092 Uiso 1 1 calc R . . . .
C33 C 0.4063(5) 0.7163(10) 0.7716(5) 0.073(3) Uani 1 1 d . U . . .
H33 H 0.416866 0.779756 0.764790 0.088 Uiso 1 1 calc R . . . .
C43 C 0.6993(5) 0.5944(9) 0.8733(5) 0.071(3) Uani 1 1 d . U . . .
C25 C 0.4067(5) 0.2729(9) 0.8560(5) 0.070(3) Uani 1 1 d . U . . .
H25 H 0.435476 0.231237 0.874555 0.085 Uiso 1 1 calc R . . . .
C28 C 0.3231(5) 0.3915(11) 0.8041(6) 0.077(3) Uani 1 1 d . U . . .
H28 H 0.294264 0.432795 0.785417 0.093 Uiso 1 1 calc R . . . .
C44 C 0.7228(5) 0.4985(10) 0.8667(5) 0.072(3) Uani 1 1 d . U . . .
C32 C 0.3581(5) 0.7052(10) 0.7618(5) 0.073(3) Uani 1 1 d . U . . .
H32 H 0.336260 0.762087 0.748727 0.088 Uiso 1 1 calc R . . . .
C31 C 0.3417(5) 0.6124(10) 0.7709(5) 0.076(3) Uani 1 1 d . U . . .
H31 H 0.309094 0.605478 0.763894 0.092 Uiso 1 1 calc R . . . .
C18 C 0.3080(5) 0.1763(10) 0.5191(6) 0.074(3) Uani 1 1 d . U . . .
H18 H 0.286548 0.169513 0.479632 0.089 Uiso 1 1 calc R . . . .
C16 C 0.3525(5) 0.0999(10) 0.6124(6) 0.077(3) Uani 1 1 d . U . . .
H16 H 0.360900 0.041591 0.635993 0.093 Uiso 1 1 calc R . . . .
C48 C 0.7106(5) 0.3250(10) 0.8421(5) 0.076(3) Uani 1 1 d . U . . .
H48 H 0.691468 0.264474 0.833669 0.092 Uiso 1 1 calc R . . . .
C24 C 0.3323(5) 0.5478(10) 0.5152(6) 0.082(4) Uani 1 1 d . U . . .
H24 H 0.344264 0.608621 0.536806 0.098 Uiso 1 1 calc R . . . .
C4 C 0.5737(5) 0.4572(11) 1.0087(5) 0.078(3) Uani 1 1 d . U . . .
H4 H 0.598485 0.413314 1.035909 0.094 Uiso 1 1 calc R . . . .
C2 C 0.5308(5) 0.6197(11) 0.9842(6) 0.079(3) Uani 1 1 d . U . . .
H2 H 0.526532 0.686933 0.993854 0.094 Uiso 1 1 calc R . . . .
C8 C 0.5635(5) 0.1407(10) 0.9375(6) 0.077(3) Uani 1 1 d . U . . .
H8 H 0.580541 0.082133 0.958996 0.092 Uiso 1 1 calc R . . . .
C20 C 0.3185(4) 0.3705(10) 0.5112(5) 0.071(3) Uani 1 1 d . U . . .
C3 C 0.5687(5) 0.5569(11) 1.0232(6) 0.083(4) Uani 1 1 d . U . . .
H3 H 0.591296 0.581919 1.059827 0.100 Uiso 1 1 calc R . . . .
C26 C 0.3621(5) 0.2358(10) 0.8509(6) 0.082(4) Uani 1 1 d . U . . .
H26 H 0.360796 0.170269 0.864799 0.099 Uiso 1 1 calc R . . . .
C13 C 0.4421(5) 0.0401(9) 0.7449(7) 0.090(4) Uani 1 1 d . U . . .
H13A H 0.473655 0.019060 0.777913 0.134 Uiso 1 1 calc GR . . . .
H13B H 0.439962 0.013585 0.710774 0.134 Uiso 1 1 calc GR . . . .
H13C H 0.414668 0.012909 0.747839 0.134 Uiso 1 1 calc GR . . . .
C37 C 0.5257(5) 0.8153(8) 0.8238(6) 0.088(4) Uani 1 1 d . U . . .
H37A H 0.490960 0.835759 0.800238 0.132 Uiso 1 1 calc GR . . . .
H37B H 0.544918 0.845284 0.808746 0.132 Uiso 1 1 calc GR . . . .
H37C H 0.538884 0.839617 0.862328 0.132 Uiso 1 1 calc GR . . . .
C27 C 0.3208(5) 0.2980(11) 0.8252(6) 0.085(4) Uani 1 1 d . U . . .
H27 H 0.290863 0.276319 0.822119 0.101 Uiso 1 1 calc R . . . .
C23 C 0.3102(5) 0.5570(12) 0.4577(6) 0.085(4) Uani 1 1 d . U . . .
H23 H 0.308652 0.620867 0.440661 0.102 Uiso 1 1 calc R . . . .
C47 C 0.7546(5) 0.3223(11) 0.8400(6) 0.082(4) Uani 1 1 d . U . . .
H47 H 0.764024 0.261821 0.829216 0.098 Uiso 1 1 calc R . . . .
C42 C 0.7233(6) 0.6909(11) 0.8920(6) 0.093(4) Uani 1 1 d . U . . .
H42 H 0.756952 0.699265 0.902860 0.111 Uiso 1 1 calc R . . . .
C22 C 0.2898(5) 0.4677(12) 0.4250(6) 0.087(4) Uani 1 1 d . U . . .
H22 H 0.273128 0.471043 0.385119 0.104 Uiso 1 1 calc R . . . .
C17 C 0.3201(5) 0.0922(11) 0.5548(6) 0.087(4) Uani 1 1 d . U . . .
H17 H 0.305701 0.027827 0.539167 0.105 Uiso 1 1 calc R . . . .
C40 C 0.6468(5) 0.7621(9) 0.8772(6) 0.081(4) Uani 1 1 d . U . . .
H40 H 0.628410 0.819058 0.877595 0.097 Uiso 1 1 calc R . . . .
C21 C 0.2945(5) 0.3736(11) 0.4520(6) 0.084(4) Uani 1 1 d . U . . .
H21 H 0.281685 0.312838 0.430618 0.100 Uiso 1 1 calc R . . . .
C45 C 0.7673(5) 0.4995(12) 0.8662(7) 0.096(4) Uani 1 1 d . U . . .
H45 H 0.785860 0.560732 0.874046 0.115 Uiso 1 1 calc R . . . .
C46 C 0.7836(5) 0.4102(12) 0.8542(7) 0.094(4) Uani 1 1 d . U . . .
H46 H 0.814263 0.408900 0.855686 0.113 Uiso 1 1 calc R . . . .
C41 C 0.6959(6) 0.7728(11) 0.8939(7) 0.100(5) Uani 1 1 d . U . . .
H41 H 0.711487 0.837344 0.906971 0.120 Uiso 1 1 calc R . . . .
B1 B 0.3093(6) 0.0177(15) 0.7368(8) 0.086(5) Uani 1 1 d . . . . .
C49 C 0.4276(9) -0.148(2) 0.9055(9) 0.132(5) Uani 1 1 d . U . . .
N13 N 0.4078(7) -0.2260(15) 0.9023(7) 0.141(5) Uani 1 1 d . U . . .
C50 C 0.4490(8) -0.0478(16) 0.9105(9) 0.142(6) Uani 1 1 d . U . . .
H50A H 0.429954 -0.011277 0.874720 0.213 Uiso 1 1 calc GR . . . .
H50B H 0.483402 -0.055280 0.920041 0.213 Uiso 1 1 calc GR . . . .
H50C H 0.448267 -0.009215 0.940220 0.213 Uiso 1 1 calc GR . . . .
F6 F 0.9115(17) 0.606(4) 0.9837(17) 0.188(15) Uani 0.32(2) 1 d D U P A 1
F7 F 0.8449(17) 0.702(4) 0.9468(17) 0.182(15) Uani 0.32(2) 1 d D U P A 1
F8 F 0.8547(16) 0.585(4) 1.0092(18) 0.185(15) Uani 0.32(2) 1 d D U P A 1
F5 F 0.9035(17) 0.723(3) 1.0370(15) 0.188(15) Uani 0.32(2) 1 d D U P A 1
B2 B 0.8790(13) 0.653(3) 0.9950(12) 0.184(14) Uani 0.32(2) 1 d D U P A 1
B3 B 0.8864(7) 0.6284(13) 0.9992(8) 0.128(8) Uani 0.68(2) 1 d D U P A 2
F12 F 0.9353(7) 0.6492(14) 1.0204(11) 0.192(9) Uani 0.68(2) 1 d D U P A 2
F9 F 0.8584(7) 0.7129(14) 0.9757(9) 0.166(8) Uani 0.68(2) 1 d D U P A 2
F10 F 0.8739(7) 0.5481(12) 0.9625(7) 0.161(9) Uani 0.68(2) 1 d D U P A 2
F11 F 0.8848(8) 0.5935(12) 1.0445(8) 0.149(7) Uani 0.68(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 86.8(3) . . ?
N7 Fe0A N9 160.6(4) . . ?
N7 Fe0A N1 95.9(4) . . ?
N9 Fe0A N3 99.3(3) . . ?
N2 Fe0A N3 79.9(4) . . ?
N2 Fe0A N7 94.0(4) . . ?
N2 Fe0A N9 105.2(4) . . ?
N2 Fe0A N1 80.2(4) . . ?
N1 Fe0A N3 160.0(4) . . ?
N1 Fe0A N9 84.6(3) . . ?
N8 Fe0A N3 104.4(4) . . ?
N8 Fe0A N7 80.4(4) . . ?
N8 Fe0A N9 80.3(4) . . ?
N8 Fe0A N2 172.7(4) . . ?
N8 Fe0A N1 95.6(4) . . ?
N11 Fe0B N5 143.8(4) 2_656 . ?
N11 Fe0B N10 76.3(3) 2_656 2_656 ?
N11 Fe0B N4 129.0(3) 2_656 . ?
N11 Fe0B N6 83.4(3) 2_656 . ?
N11 Fe0B N12 72.3(4) 2_656 2_656 ?
N5 Fe0B N10 128.2(3) . 2_656 ?
N5 Fe0B N6 71.2(4) . . ?
N5 Fe0B N12 84.9(3) . 2_656 ?
N10 Fe0B N6 91.4(3) 2_656 . ?
N10 Fe0B N12 146.5(3) 2_656 2_656 ?
N4 Fe0B N5 77.3(4) . . ?
N4 Fe0B N10 101.0(3) . 2_656 ?
N4 Fe0B N6 147.1(3) . . ?
N4 Fe0B N12 90.1(3) . 2_656 ?
N12 Fe0B N6 96.2(3) 2_656 . ?
N4 N3 Fe0A 134.4(7) . . ?
N4 N3 C11 109.4(9) . . ?
C11 N3 Fe0A 112.8(7) . . ?
C29 N7 Fe0A 115.0(7) . . ?
C25 N7 Fe0A 127.9(7) . . ?
C25 N7 C29 117.0(9) . . ?
C39 N11 Fe0B 116.0(7) . 2_656 ?
C39 N11 C43 120.8(10) . . ?
C43 N11 Fe0B 120.8(8) . 2_656 ?
N10 N9 Fe0A 135.6(7) . . ?
N10 N9 C35 108.1(8) . . ?
C35 N9 Fe0A 111.0(7) . . ?
C15 N5 Fe0B 116.8(7) . . ?
C15 N5 C19 119.3(10) . . ?
C19 N5 Fe0B 123.1(8) . . ?
C10 N2 Fe0A 118.4(8) . . ?
C6 N2 Fe0A 119.3(7) . . ?
C6 N2 C10 121.4(9) . . ?
C1 N1 Fe0A 127.4(8) . . ?
C1 N1 C5 118.3(11) . . ?
C5 N1 Fe0A 113.7(8) . . ?
C34 N8 Fe0A 119.7(7) . . ?
C34 N8 C30 120.6(9) . . ?
C30 N8 Fe0A 118.8(7) . . ?
N9 N10 Fe0B 137.1(6) . 2_656 ?
N9 N10 C38 108.3(9) . . ?
C38 N10 Fe0B 113.8(7) . 2_656 ?
N3 N4 Fe0B 139.4(6) . . ?
N3 N4 C14 107.0(9) . . ?
C14 N4 Fe0B 112.8(8) . . ?
C24 N6 Fe0B 128.9(8) . . ?
C24 N6 C20 116.0(11) . . ?
C20 N6 Fe0B 115.1(8) . . ?
N3 C11 C12 110.0(10) . . ?
N3 C11 C10 114.6(10) . . ?
C12 C11 C10 135.3(10) . . ?
C44 N12 Fe0B 114.5(8) . 2_656 ?
C48 N12 Fe0B 127.2(8) . 2_656 ?
C48 N12 C44 118.2(11) . . ?
N9 C35 C34 115.7(9) . . ?
N9 C35 C36 108.9(9) . . ?
C36 C35 C34 135.2(10) . . ?
N5 C15 C14 112.7(9) . . ?
N5 C15 C16 120.9(11) . . ?
C16 C15 C14 126.4(12) . . ?
N4 C14 C15 119.0(10) . . ?
N4 C14 C12 109.5(10) . . ?
C12 C14 C15 131.4(10) . . ?
N8 C34 C35 110.4(9) . . ?
N8 C34 C33 120.0(11) . . ?
C33 C34 C35 129.5(11) . . ?
N7 C29 C30 113.1(10) . . ?
N7 C29 C28 120.6(11) . . ?
C28 C29 C30 126.3(11) . . ?
C11 C12 C14 104.0(9) . . ?
C11 C12 C13 127.2(12) . . ?
C14 C12 C13 128.9(12) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(12) . . ?
C2 C1 H1 118.4 . . ?
N2 C10 C11 111.3(9) . . ?
N2 C10 C9 118.8(11) . . ?
C9 C10 C11 129.8(11) . . ?
N1 C5 C6 115.1(10) . . ?
N1 C5 C4 121.2(12) . . ?
C4 C5 C6 123.7(12) . . ?
N10 C38 C39 116.4(10) . . ?
N10 C38 C36 109.9(10) . . ?
C36 C38 C39 133.7(11) . . ?
N11 C39 C38 114.9(10) . . ?
N11 C39 C40 119.1(12) . . ?
C40 C39 C38 126.0(12) . . ?
N5 C19 C18 121.7(12) . . ?
N5 C19 C20 114.3(10) . . ?
C18 C19 C20 124.1(12) . . ?
C35 C36 C37 127.4(11) . . ?
C38 C36 C35 104.7(10) . . ?
C38 C36 C37 127.7(11) . . ?
N2 C6 C5 110.9(9) . . ?
N2 C6 C7 120.9(12) . . ?
C7 C6 C5 128.2(12) . . ?
N8 C30 C29 112.5(9) . . ?
N8 C30 C31 120.4(11) . . ?
C31 C30 C29 127.0(11) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.5(12) . . ?
C8 C9 H9 120.7 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(12) . . ?
C8 C7 H7 121.0 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 118.9(12) . . ?
C32 C33 H33 120.5 . . ?
N11 C43 C44 113.5(10) . . ?
N11 C43 C42 121.3(12) . . ?
C42 C43 C44 125.2(12) . . ?
N7 C25 H25 118.4 . . ?
N7 C25 C26 123.1(11) . . ?
C26 C25 H25 118.4 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.2(13) . . ?
C27 C28 H28 119.4 . . ?
N12 C44 C43 115.0(11) . . ?
N12 C44 C45 121.6(13) . . ?
C45 C44 C43 123.1(12) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.4(12) . . ?
C31 C32 H32 119.3 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.5(12) . . ?
C32 C31 H31 120.7 . . ?
C19 C18 H18 121.1 . . ?
C17 C18 C19 117.8(12) . . ?
C17 C18 H18 121.1 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(13) . . ?
C17 C16 H16 120.9 . . ?
N12 C48 H48 118.8 . . ?
N12 C48 C47 122.4(13) . . ?
C47 C48 H48 118.8 . . ?
N6 C24 H24 117.1 . . ?
N6 C24 C23 125.7(13) . . ?
C23 C24 H24 117.1 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(13) . . ?
C3 C4 H4 120.4 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(13) . . ?
C3 C2 H2 121.2 . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.2(12) . . ?
C7 C8 H8 118.9 . . ?
N6 C20 C19 114.8(11) . . ?
N6 C20 C21 121.8(13) . . ?
C21 C20 C19 123.1(12) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.5(13) . . ?
C2 C3 H3 119.7 . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 117.9(12) . . ?
C27 C26 H26 121.0 . . ?
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 120.1(13) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C24 C23 H23 121.3 . . ?
C24 C23 C22 117.5(14) . . ?
C22 C23 H23 121.3 . . ?
C48 C47 H47 120.6 . . ?
C46 C47 C48 118.8(13) . . ?
C46 C47 H47 120.6 . . ?
C43 C42 H42 120.9 . . ?
C41 C42 C43 118.1(13) . . ?
C41 C42 H42 120.9 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.4(13) . . ?
C21 C22 H22 120.3 . . ?
C18 C17 H17 119.0 . . ?
C16 C17 C18 122.0(12) . . ?
C16 C17 H17 119.0 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(13) . . ?
C41 C40 H40 120.4 . . ?
C20 C21 C22 119.5(13) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(14) . . ?
C46 C45 H45 120.3 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.4(13) . . ?
C45 C46 H46 120.3 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.4(12) . . ?
C40 C41 H41 119.3 . . ?
F1 B1 F4 109.8(15) . . ?
F1 B1 F3 109.7(15) . . ?
F2 B1 F1 112.6(13) . . ?
F2 B1 F4 106.8(14) . . ?
F2 B1 F3 112.1(16) . . ?
F3 B1 F4 105.6(12) . . ?
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 113(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 110(2) . . ?
F5 B2 F7 109(2) . . ?
F12 B3 F10 107.3(16) . . ?
F12 B3 F11 104.2(17) . . ?
F9 B3 F12 110.9(15) . . ?
F9 B3 F10 113.8(18) . . ?
F9 B3 F11 112.9(16) . . ?
F11 B3 F10 107.1(15) . . ?
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 2.006(9) . ?
Fe0A N7 1.989(8) . ?
Fe0A N9 2.003(8) . ?
Fe0A N2 1.895(8) . ?
Fe0A N1 2.000(9) . ?
Fe0A N8 1.892(9) . ?
Fe0B N11 2.110(9) 2_656 ?
Fe0B N5 2.127(9) . ?
Fe0B N10 2.148(9) 2_656 ?
Fe0B N4 2.121(9) . ?
Fe0B N6 2.340(10) . ?
Fe0B N12 2.295(10) 2_656 ?
N3 N4 1.332(12) . ?
N3 C11 1.353(13) . ?
N7 C29 1.366(13) . ?
N7 C25 1.356(14) . ?
N11 C39 1.345(15) . ?
N11 C43 1.347(15) . ?
N9 N10 1.330(11) . ?
N9 C35 1.382(13) . ?
N5 C15 1.353(15) . ?
N5 C19 1.355(15) . ?
N2 C10 1.375(14) . ?
N2 C6 1.368(14) . ?
N1 C1 1.341(15) . ?
N1 C5 1.350(14) . ?
N8 C34 1.358(14) . ?
N8 C30 1.368(14) . ?
N10 C38 1.370(13) . ?
N4 C14 1.385(13) . ?
N6 C24 1.351(16) . ?
N6 C20 1.367(15) . ?
C11 C12 1.383(15) . ?
C11 C10 1.436(16) . ?
N12 C44 1.352(15) . ?
N12 C48 1.326(15) . ?
F1 B1 1.351(18) . ?
C35 C34 1.430(15) . ?
C35 C36 1.390(15) . ?
F2 B1 1.333(19) . ?
F4 B1 1.40(2) . ?
C15 C14 1.446(16) . ?
C15 C16 1.409(16) . ?
C14 C12 1.396(16) . ?
C34 C33 1.402(16) . ?
C29 C30 1.447(16) . ?
C29 C28 1.382(17) . ?
C12 C13 1.520(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(17) . ?
C10 C9 1.408(16) . ?
C5 C6 1.438(16) . ?
C5 C4 1.396(17) . ?
F3 B1 1.385(19) . ?
C38 C39 1.431(16) . ?
C38 C36 1.374(15) . ?
C39 C40 1.429(16) . ?
C19 C18 1.395(16) . ?
C19 C20 1.475(18) . ?
C36 C37 1.525(15) . ?
C6 C7 1.384(16) . ?
C30 C31 1.406(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.389(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(18) . ?
C33 H33 0.9300 . ?
C33 C32 1.382(17) . ?
C43 C44 1.485(17) . ?
C43 C42 1.397(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.399(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.347(18) . ?
C44 C45 1.387(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.365(17) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.368(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.391(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.352(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.369(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(18) . ?
C8 H8 0.9300 . ?
C20 C21 1.382(17) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.352(18) . ?
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 1.385(18) . ?
C47 H47 0.9300 . ?
C47 C46 1.366(19) . ?
C42 H42 0.9300 . ?
C42 C41 1.367(19) . ?
C22 H22 0.9300 . ?
C22 C21 1.382(18) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.349(18) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.36(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.16(3) . ?
C49 C50 1.42(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.34(3) . ?
F7 B2 1.34(3) . ?
F8 B2 1.33(3) . ?
F5 B2 1.34(3) . ?
B3 F12 1.337(16) . ?
B3 F9 1.326(15) . ?
B3 F10 1.345(15) . ?
B3 F11 1.337(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 36.4(16) . . . . ?
Fe0A N3 N4 C14 -155.3(8) . . . . ?
Fe0A N3 C11 C12 159.5(7) . . . . ?
Fe0A N3 C11 C10 -17.6(11) . . . . ?
Fe0A N7 C29 C30 -5.6(12) . . . . ?
Fe0A N7 C29 C28 174.9(9) . . . . ?
Fe0A N7 C25 C26 -174.7(9) . . . . ?
Fe0A N9 N10 Fe0B 40.9(14) . . . 2_656 ?
Fe0A N9 N10 C38 -151.0(8) . . . . ?
Fe0A N9 C35 C34 -18.2(11) . . . . ?
Fe0A N9 C35 C36 156.9(7) . . . . ?
Fe0A N2 C10 C11 5.8(12) . . . . ?
Fe0A N2 C10 C9 -170.9(8) . . . . ?
Fe0A N2 C6 C5 -5.6(12) . . . . ?
Fe0A N2 C6 C7 172.4(8) . . . . ?
Fe0A N1 C1 C2 -168.6(9) . . . . ?
Fe0A N1 C5 C6 -9.8(12) . . . . ?
Fe0A N1 C5 C4 171.5(9) . . . . ?
Fe0A N8 C34 C35 3.7(12) . . . . ?
Fe0A N8 C34 C33 -173.9(8) . . . . ?
Fe0A N8 C30 C29 -1.8(12) . . . . ?
Fe0A N8 C30 C31 173.8(8) . . . . ?
Fe0B N11 C39 C38 -18.5(13) 2_656 . . . ?
Fe0B N11 C39 C40 161.2(9) 2_656 . . . ?
Fe0B N11 C43 C44 21.8(14) 2_656 . . . ?
Fe0B N11 C43 C42 -159.5(10) 2_656 . . . ?
Fe0B N5 C15 C14 -13.0(12) . . . . ?
Fe0B N5 C15 C16 164.8(9) . . . . ?
Fe0B N5 C19 C18 -164.9(9) . . . . ?
Fe0B N5 C19 C20 13.5(13) . . . . ?
Fe0B N10 C38 C39 -7.2(12) 2_656 . . . ?
Fe0B N10 C38 C36 173.2(7) 2_656 . . . ?
Fe0B N4 C14 C15 -5.3(12) . . . . ?
Fe0B N4 C14 C12 171.9(7) . . . . ?
Fe0B N6 C24 C23 178.2(10) . . . . ?
Fe0B N6 C20 C19 -4.8(12) . . . . ?
Fe0B N6 C20 C21 -179.3(9) . . . . ?
Fe0B N12 C44 C43 -4.5(13) 2_656 . . . ?
Fe0B N12 C44 C45 -178.4(10) 2_656 . . . ?
Fe0B N12 C48 C47 176.8(9) 2_656 . . . ?
N3 Fe0A N2 C10 -12.0(7) . . . . ?
N3 Fe0A N2 C6 179.1(8) . . . . ?
N3 Fe0A N8 C34 -108.0(8) . . . . ?
N3 Fe0A N8 C30 83.2(8) . . . . ?
N3 N4 C14 C15 -177.1(9) . . . . ?
N3 N4 C14 C12 0.1(12) . . . . ?
N3 C11 C12 C14 2.8(12) . . . . ?
N3 C11 C12 C13 -175.6(11) . . . . ?
N3 C11 C10 N2 8.3(13) . . . . ?
N3 C11 C10 C9 -175.4(11) . . . . ?
N7 Fe0A N2 C10 74.0(8) . . . . ?
N7 Fe0A N2 C6 -94.9(8) . . . . ?
N7 Fe0A N8 C34 167.8(9) . . . . ?
N7 Fe0A N8 C30 -0.9(8) . . . . ?
N7 C29 C30 N8 4.7(14) . . . . ?
N7 C29 C30 C31 -170.4(11) . . . . ?
N7 C29 C28 C27 2.2(19) . . . . ?
N7 C25 C26 C27 -2(2) . . . . ?
N11 C39 C40 C41 -1(2) . . . . ?
N11 C43 C44 N12 -9.9(16) . . . . ?
N11 C43 C44 C45 163.9(12) . . . . ?
N11 C43 C42 C41 -1(2) . . . . ?
N9 Fe0A N2 C10 -109.0(8) . . . . ?
N9 Fe0A N2 C6 82.1(8) . . . . ?
N9 Fe0A N8 C34 -10.8(8) . . . . ?
N9 Fe0A N8 C30 -179.6(8) . . . . ?
N9 N10 C38 C39 -178.4(9) . . . . ?
N9 N10 C38 C36 2.0(12) . . . . ?
N9 C35 C34 N8 10.2(13) . . . . ?
N9 C35 C34 C33 -172.5(11) . . . . ?
N9 C35 C36 C38 2.7(12) . . . . ?
N9 C35 C36 C37 -173.7(11) . . . . ?
N5 C15 C14 N4 12.1(14) . . . . ?
N5 C15 C14 C12 -164.3(11) . . . . ?
N5 C15 C16 C17 2.2(18) . . . . ?
N5 C19 C18 C17 -0.7(18) . . . . ?
N5 C19 C20 N6 -4.5(15) . . . . ?
N5 C19 C20 C21 169.9(11) . . . . ?
N2 C10 C9 C8 1.3(16) . . . . ?
N2 C6 C7 C8 -4.3(17) . . . . ?
N1 Fe0A N2 C10 169.4(8) . . . . ?
N1 Fe0A N2 C6 0.4(7) . . . . ?
N1 Fe0A N8 C34 72.7(8) . . . . ?
N1 Fe0A N8 C30 -96.0(8) . . . . ?
N1 C1 C2 C3 -1.2(19) . . . . ?
N1 C5 C6 N2 9.9(14) . . . . ?
N1 C5 C6 C7 -167.9(11) . . . . ?
N1 C5 C4 C3 -2.1(18) . . . . ?
N8 C34 C33 C32 3.2(17) . . . . ?
N8 C30 C31 C32 -2.6(17) . . . . ?
N10 N9 C35 C34 -176.7(9) . . . . ?
N10 N9 C35 C36 -1.6(11) . . . . ?
N10 C38 C39 N11 17.0(15) . . . . ?
N10 C38 C39 C40 -162.7(12) . . . . ?
N10 C38 C36 C35 -2.9(12) . . . . ?
N10 C38 C36 C37 173.5(11) . . . . ?
N4 N3 C11 C12 -2.9(12) . . . . ?
N4 N3 C11 C10 180.0(9) . . . . ?
N4 C14 C12 C11 -1.7(12) . . . . ?
N4 C14 C12 C13 176.6(11) . . . . ?
N6 C24 C23 C22 3(2) . . . . ?
N6 C20 C21 C22 -1.1(19) . . . . ?
C11 N3 N4 Fe0B -166.6(8) . . . . ?
C11 N3 N4 C14 1.7(11) . . . . ?
C11 C10 C9 C8 -174.8(11) . . . . ?
N12 C44 C45 C46 0(2) . . . . ?
N12 C48 C47 C46 2(2) . . . . ?
C35 N9 N10 Fe0B -168.3(7) . . . 2_656 ?
C35 N9 N10 C38 -0.3(11) . . . . ?
C35 C34 C33 C32 -173.9(12) . . . . ?
C15 N5 C19 C18 4.2(16) . . . . ?
C15 N5 C19 C20 -177.4(10) . . . . ?
C15 C14 C12 C11 175.0(11) . . . . ?
C15 C14 C12 C13 -7(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C14 C15 C16 C17 179.8(12) . . . . ?
C34 N8 C30 C29 -170.4(10) . . . . ?
C34 N8 C30 C31 5.1(16) . . . . ?
C34 C35 C36 C38 176.5(12) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C34 C33 C32 C31 -0.8(19) . . . . ?
C29 N7 C25 C26 1.7(17) . . . . ?
C29 C30 C31 C32 172.2(11) . . . . ?
C29 C28 C27 C26 -2(2) . . . . ?
C12 C11 C10 N2 -167.9(11) . . . . ?
C12 C11 C10 C9 8(2) . . . . ?
C1 N1 C5 C6 178.1(10) . . . . ?
C1 N1 C5 C4 -0.6(16) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C10 N2 C6 C5 -174.1(9) . . . . ?
C10 N2 C6 C7 3.8(16) . . . . ?
C10 C11 C12 C14 179.1(12) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C9 C8 C7 -1.9(18) . . . . ?
C5 N1 C1 C2 2.3(17) . . . . ?
C5 C6 C7 C8 173.3(11) . . . . ?
C5 C4 C3 C2 3(2) . . . . ?
C38 C39 C40 C41 178.9(13) . . . . ?
C39 N11 C43 C44 -176.7(10) . . . . ?
C39 N11 C43 C42 2.0(18) . . . . ?
C39 C38 C36 C35 177.7(12) . . . . ?
C39 C38 C36 C37 -6(2) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C19 N5 C15 C14 177.2(9) . . . . ?
C19 N5 C15 C16 -5.0(16) . . . . ?
C19 C18 C17 C16 -2(2) . . . . ?
C19 C20 C21 C22 -175.1(12) . . . . ?
C36 C35 C34 N8 -163.4(12) . . . . ?
C36 C35 C34 C33 14(2) . . . . ?
C36 C38 C39 N11 -163.5(12) . . . . ?
C36 C38 C39 C40 17(2) . . . . ?
C6 N2 C10 C11 174.5(9) . . . . ?
C6 N2 C10 C9 -2.2(15) . . . . ?
C6 C5 C4 C3 179.2(11) . . . . ?
C6 C7 C8 C9 3.4(19) . . . . ?
C30 N8 C34 C35 172.3(9) . . . . ?
C30 N8 C34 C33 -5.4(16) . . . . ?
C30 C29 C28 C27 -177.2(12) . . . . ?
C33 C32 C31 C30 0.5(19) . . . . ?
C43 N11 C39 C38 179.1(10) . . . . ?
C43 N11 C39 C40 -1.2(18) . . . . ?
C43 C44 C45 C46 -173.4(13) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C25 N7 C29 C30 177.5(10) . . . . ?
C25 N7 C29 C28 -2.0(16) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C28 C29 C30 N8 -175.8(11) . . . . ?
C28 C29 C30 C31 9(2) . . . . ?
C44 N12 C48 C47 1.1(18) . . . . ?
C44 C43 C42 C41 177.8(13) . . . . ?
C44 C45 C46 C47 3(2) . . . . ?
C18 C19 C20 N6 173.8(11) . . . . ?
C18 C19 C20 C21 -11.8(19) . . . . ?
C16 C15 C14 N4 -165.6(11) . . . . ?
C16 C15 C14 C12 18(2) . . . . ?
C48 N12 C44 C43 171.7(11) . . . . ?
C48 N12 C44 C45 -2.2(19) . . . . ?
C48 C47 C46 C45 -4(2) . . . . ?
C24 N6 C20 C19 176.3(11) . . . . ?
C24 N6 C20 C21 1.8(17) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C4 C5 C6 N2 -171.4(10) . . . . ?
C4 C5 C6 C7 10.8(19) . . . . ?
C20 N6 C24 C23 -3(2) . . . . ?
C20 C19 C18 C17 -178.9(12) . . . . ?
C23 C22 C21 C20 1(2) . . . . ?
C42 C43 C44 N12 171.4(12) . . . . ?
C42 C43 C44 C45 -15(2) . . . . ?
