#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:12:54 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711635.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_7711635
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 0.926
_diffrn_measured_fraction_theta_max 0.926
_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     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_number            5075
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_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         0.436
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         5075
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1257
_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)+(0.1576P)²+63.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2970
_refine_ls_wR_factor_ref         0.3155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4319
_reflns_number_total             5075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02638d2.cif
_cod_data_source_block           fe4_10us
_cod_database_code               7711635
_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(6) 0.42490(11) 0.83371(7) 0.0522(6) Uani 1 1 d . . . . .
Fe0B Fe 0.37797(6) 0.43122(12) 0.64322(7) 0.0576(6) Uani 1 1 d . . . . .
N3 N 0.4507(3) 0.3272(6) 0.7686(4) 0.052(2) Uani 1 1 d . U . . .
N7 N 0.4103(3) 0.3660(7) 0.8356(4) 0.053(2) Uani 1 1 d . U . . .
N11 N 0.6504(4) 0.5808(8) 0.8580(4) 0.064(3) Uani 1 1 d . U . . .
N9 N 0.5117(4) 0.5258(7) 0.8210(4) 0.053(2) Uani 1 1 d . U . . .
N5 N 0.3593(4) 0.2828(8) 0.6010(4) 0.061(2) Uani 1 1 d . U . . .
N2 N 0.5120(3) 0.3114(7) 0.8744(4) 0.055(2) Uani 1 1 d . U . . .
N1 N 0.5043(4) 0.4840(8) 0.9138(4) 0.059(2) Uani 1 1 d . U . . .
N8 N 0.4222(4) 0.5366(7) 0.7994(4) 0.053(2) Uani 1 1 d . U . . .
N10 N 0.5610(4) 0.5326(7) 0.8402(4) 0.051(2) Uani 1 1 d . U . . .
N4 N 0.4159(4) 0.3250(7) 0.7131(4) 0.055(2) Uani 1 1 d . U . . .
N6 N 0.3378(4) 0.4579(8) 0.5435(4) 0.071(3) Uani 1 1 d . U . . .
C11 C 0.4669(4) 0.2276(8) 0.7868(5) 0.054(3) Uani 1 1 d . U . . .
N12 N 0.6951(4) 0.4110(8) 0.8554(4) 0.062(3) Uani 1 1 d . U . . .
F1 F 0.3515(4) -0.0022(9) 0.7885(4) 0.129(4) Uani 1 1 d . . . . .
C35 C 0.4916(5) 0.6254(8) 0.8100(4) 0.053(3) Uani 1 1 d . U . . .
F2 F 0.3184(4) 0.0797(9) 0.7041(5) 0.138(4) Uani 1 1 d . . . . .
F4 F 0.2739(4) 0.0692(7) 0.7452(5) 0.122(3) Uani 1 1 d . . . . .
C15 C 0.3733(5) 0.1996(10) 0.6356(6) 0.065(3) Uani 1 1 d . U . . .
C14 C 0.4084(5) 0.2219(8) 0.6958(5) 0.058(3) Uani 1 1 d . U . . .
C34 C 0.4392(5) 0.6306(9) 0.7915(5) 0.059(3) Uani 1 1 d . U . . .
C29 C 0.3678(5) 0.4259(9) 0.8107(5) 0.060(3) Uani 1 1 d . U . . .
C12 C 0.4387(5) 0.1579(9) 0.7417(6) 0.062(3) Uani 1 1 d . U . . .
C1 C 0.4981(5) 0.5799(10) 0.9292(6) 0.072(3) Uani 1 1 d . U . . .
H1 H 0.471536 0.621454 0.902626 0.086 Uiso 1 1 calc R . . . .
C10 C 0.5051(5) 0.2182(9) 0.8472(6) 0.062(3) Uani 1 1 d . U . . .
C5 C 0.5410(5) 0.4220(10) 0.9532(6) 0.068(3) Uani 1 1 d . U . . .
F3 F 0.2869(4) -0.0761(8) 0.7094(5) 0.131(4) Uani 1 1 d . . . . .
C38 C 0.5720(5) 0.6385(9) 0.8408(5) 0.058(3) Uani 1 1 d . U . . .
C39 C 0.6236(5) 0.6623(9) 0.8585(6) 0.069(3) Uani 1 1 d . U . . .
C19 C 0.3287(5) 0.2720(10) 0.5437(6) 0.066(3) Uani 1 1 d . U . . .
C36 C 0.5296(5) 0.6965(9) 0.8240(5) 0.057(3) Uani 1 1 d . U . . .
C6 C 0.5436(5) 0.3194(10) 0.9326(5) 0.064(3) Uani 1 1 d . U . . .
C30 C 0.3753(5) 0.5270(9) 0.7911(5) 0.059(3) Uani 1 1 d . U . . .
C9 C 0.5314(5) 0.1299(10) 0.8788(6) 0.071(3) Uani 1 1 d . U . . .
H9 H 0.527266 0.065857 0.860837 0.085 Uiso 1 1 calc R . . . .
C7 C 0.5712(5) 0.2344(11) 0.9656(6) 0.078(4) Uani 1 1 d . U . . .
H7 H 0.593732 0.241131 1.004862 0.094 Uiso 1 1 calc R . . . .
C33 C 0.4063(5) 0.7157(10) 0.7718(5) 0.073(3) Uani 1 1 d . U . . .
H33 H 0.416765 0.779739 0.765593 0.088 Uiso 1 1 calc R . . . .
C43 C 0.6999(5) 0.5943(10) 0.8740(5) 0.066(3) Uani 1 1 d . U . . .
C25 C 0.4066(5) 0.2730(10) 0.8564(6) 0.066(3) Uani 1 1 d . U . . .
H25 H 0.435344 0.231416 0.874996 0.080 Uiso 1 1 calc R . . . .
C28 C 0.3234(5) 0.3911(11) 0.8045(6) 0.074(4) Uani 1 1 d . U . . .
H28 H 0.294721 0.432968 0.785826 0.089 Uiso 1 1 calc R . . . .
C44 C 0.7232(5) 0.4982(11) 0.8668(6) 0.073(4) Uani 1 1 d . U . . .
C32 C 0.3584(5) 0.7038(10) 0.7618(5) 0.067(3) Uani 1 1 d . U . . .
H32 H 0.336434 0.760412 0.748073 0.081 Uiso 1 1 calc R . . . .
C31 C 0.3415(5) 0.6107(11) 0.7713(5) 0.071(3) Uani 1 1 d . U . . .
H31 H 0.309059 0.603974 0.764866 0.086 Uiso 1 1 calc R . . . .
C18 C 0.3080(5) 0.1766(11) 0.5187(6) 0.077(4) Uani 1 1 d . U . . .
H18 H 0.286859 0.170349 0.479163 0.093 Uiso 1 1 calc R . . . .
C16 C 0.3524(5) 0.0984(10) 0.6124(6) 0.076(4) Uani 1 1 d . U . . .
H16 H 0.360763 0.040043 0.635858 0.092 Uiso 1 1 calc R . . . .
C48 C 0.7111(5) 0.3250(11) 0.8419(6) 0.074(4) Uani 1 1 d . U . . .
H48 H 0.692081 0.264373 0.833667 0.089 Uiso 1 1 calc R . . . .
C24 C 0.3327(6) 0.5490(10) 0.5156(6) 0.078(4) Uani 1 1 d . U . . .
H24 H 0.345677 0.609438 0.537308 0.093 Uiso 1 1 calc R . . . .
C4 C 0.5737(5) 0.4555(11) 1.0089(5) 0.072(4) Uani 1 1 d . U . . .
H4 H 0.598421 0.411349 1.035991 0.086 Uiso 1 1 calc R . . . .
C2 C 0.5310(5) 0.6180(12) 0.9844(6) 0.079(4) Uani 1 1 d . U . . .
H2 H 0.526966 0.685223 0.994131 0.094 Uiso 1 1 calc R . . . .
C8 C 0.5643(5) 0.1405(10) 0.9386(6) 0.074(4) Uani 1 1 d . U . . .
H8 H 0.581848 0.082375 0.960181 0.089 Uiso 1 1 calc R . . . .
C20 C 0.3184(5) 0.3700(10) 0.5112(6) 0.070(3) Uani 1 1 d . U . . .
C3 C 0.5685(5) 0.5574(11) 1.0233(6) 0.081(4) Uani 1 1 d . U . . .
H3 H 0.591078 0.583097 1.059883 0.097 Uiso 1 1 calc R . . . .
C26 C 0.3628(5) 0.2358(11) 0.8518(6) 0.078(4) Uani 1 1 d . U . . .
H26 H 0.362204 0.170836 0.866598 0.093 Uiso 1 1 calc R . . . .
C13 C 0.4423(6) 0.0402(9) 0.7452(7) 0.088(5) Uani 1 1 d . U . . .
H13A H 0.474020 0.020047 0.778177 0.132 Uiso 1 1 calc GR . . . .
H13B H 0.439930 0.013115 0.711114 0.132 Uiso 1 1 calc GR . . . .
H13C H 0.415111 0.012779 0.748675 0.132 Uiso 1 1 calc GR . . . .
C37 C 0.5262(6) 0.8160(9) 0.8239(7) 0.086(4) Uani 1 1 d . U . . .
H37A H 0.491649 0.837079 0.799338 0.129 Uiso 1 1 calc GR . . . .
H37B H 0.546415 0.845334 0.810052 0.129 Uiso 1 1 calc GR . . . .
H37C H 0.538415 0.840201 0.862255 0.129 Uiso 1 1 calc GR . . . .
C27 C 0.3203(6) 0.2970(12) 0.8250(6) 0.085(4) Uani 1 1 d . U . . .
H27 H 0.290052 0.274430 0.821034 0.102 Uiso 1 1 calc R . . . .
C23 C 0.3093(6) 0.5561(12) 0.4571(6) 0.084(4) Uani 1 1 d . U . . .
H23 H 0.307214 0.619871 0.439744 0.101 Uiso 1 1 calc R . . . .
C47 C 0.7545(5) 0.3220(12) 0.8397(6) 0.078(4) Uani 1 1 d . U . . .
H47 H 0.763857 0.261386 0.828850 0.093 Uiso 1 1 calc R . . . .
C42 C 0.7238(6) 0.6914(11) 0.8925(7) 0.085(4) Uani 1 1 d . U . . .
H42 H 0.757289 0.700409 0.902941 0.102 Uiso 1 1 calc R . . . .
C22 C 0.2889(5) 0.4679(12) 0.4243(6) 0.084(4) Uani 1 1 d . U . . .
H22 H 0.272087 0.471486 0.384405 0.101 Uiso 1 1 calc R . . . .
C17 C 0.3195(6) 0.0918(11) 0.5539(7) 0.083(4) Uani 1 1 d . U . . .
H17 H 0.304739 0.027884 0.537835 0.100 Uiso 1 1 calc R . . . .
C40 C 0.6468(6) 0.7625(10) 0.8776(6) 0.082(4) Uani 1 1 d . U . . .
H40 H 0.628486 0.819366 0.878282 0.099 Uiso 1 1 calc R . . . .
C21 C 0.2939(5) 0.3736(12) 0.4516(6) 0.082(4) Uani 1 1 d . U . . .
H21 H 0.280955 0.312891 0.430145 0.099 Uiso 1 1 calc R . . . .
C45 C 0.7673(6) 0.4994(14) 0.8663(7) 0.094(5) Uani 1 1 d . U . . .
H45 H 0.785665 0.560924 0.874273 0.113 Uiso 1 1 calc R . . . .
C46 C 0.7842(6) 0.4118(13) 0.8542(7) 0.091(4) Uani 1 1 d . U . . .
H46 H 0.814772 0.411339 0.855443 0.109 Uiso 1 1 calc R . . . .
C41 C 0.6963(6) 0.7723(11) 0.8948(7) 0.095(5) Uani 1 1 d . U . . .
H41 H 0.712026 0.836447 0.908562 0.114 Uiso 1 1 calc R . . . .
B1 B 0.3094(7) 0.0166(16) 0.7366(8) 0.084(5) Uani 1 1 d . . . . .
C49 C 0.4273(9) -0.147(2) 0.9048(9) 0.131(6) Uani 1 1 d . U . . .
N13 N 0.4070(8) -0.2273(16) 0.9022(7) 0.138(6) Uani 1 1 d . U . . .
C50 C 0.4497(9) -0.0471(18) 0.9121(9) 0.141(6) Uani 1 1 d . U . . .
H50A H 0.431009 -0.007959 0.877124 0.212 Uiso 1 1 calc GR . . . .
H50B H 0.484029 -0.055109 0.921423 0.212 Uiso 1 1 calc GR . . . .
H50C H 0.449345 -0.010684 0.942623 0.212 Uiso 1 1 calc GR . . . .
F6 F 0.9146(17) 0.609(4) 0.9849(18) 0.142(14) Uani 0.27(2) 1 d D U P A 1
F7 F 0.8439(17) 0.701(4) 0.9454(17) 0.137(14) Uani 0.27(2) 1 d D U P A 1
F8 F 0.8563(17) 0.581(3) 1.0108(19) 0.138(13) Uani 0.27(2) 1 d D U P A 1
F5 F 0.9031(16) 0.730(3) 1.0370(16) 0.144(14) Uani 0.27(2) 1 d D U P A 1
B2 B 0.8800(13) 0.654(3) 0.9956(13) 0.138(13) Uani 0.27(2) 1 d D U P A 1
B3 B 0.8865(8) 0.6286(13) 0.9988(9) 0.146(9) Uani 0.73(2) 1 d D U P A 2
F12 F 0.9353(7) 0.6507(15) 1.0206(11) 0.200(10) Uani 0.73(2) 1 d D U P A 2
F9 F 0.8588(8) 0.7140(15) 0.9756(9) 0.172(9) Uani 0.73(2) 1 d D U P A 2
F10 F 0.8751(7) 0.5489(12) 0.9624(7) 0.164(9) Uani 0.73(2) 1 d D U P A 2
F11 F 0.8859(9) 0.5946(14) 1.0448(9) 0.163(7) Uani 0.73(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
N3 Fe0A N9 98.9(4) . . ?
N3 Fe0A N1 160.3(4) . . ?
N7 Fe0A N3 86.9(4) . . ?
N7 Fe0A N9 160.4(4) . . ?
N7 Fe0A N1 96.0(4) . . ?
N9 Fe0A N1 84.7(4) . . ?
N2 Fe0A N3 80.0(4) . . ?
N2 Fe0A N7 93.9(4) . . ?
N2 Fe0A N9 105.5(4) . . ?
N2 Fe0A N1 80.4(4) . . ?
N2 Fe0A N8 172.4(4) . . ?
N8 Fe0A N3 104.2(4) . . ?
N8 Fe0A N7 80.2(4) . . ?
N8 Fe0A N9 80.3(4) . . ?
N8 Fe0A N1 95.5(4) . . ?
N11 Fe0B N5 143.9(4) 2_656 . ?
N11 Fe0B N10 76.4(4) 2_656 2_656 ?
N11 Fe0B N4 129.0(4) 2_656 . ?
N11 Fe0B N6 83.3(4) 2_656 . ?
N11 Fe0B N12 72.4(4) 2_656 2_656 ?
N5 Fe0B N6 71.1(4) . . ?
N5 Fe0B N12 85.2(4) . 2_656 ?
N10 Fe0B N5 127.9(4) 2_656 . ?
N10 Fe0B N6 91.9(4) 2_656 . ?
N10 Fe0B N12 146.6(3) 2_656 2_656 ?
N4 Fe0B N5 77.4(4) . . ?
N4 Fe0B N10 100.6(3) . 2_656 ?
N4 Fe0B N6 147.2(4) . . ?
N4 Fe0B N12 90.2(4) . 2_656 ?
N12 Fe0B N6 95.8(4) 2_656 . ?
N4 N3 Fe0A 135.5(7) . . ?
N4 N3 C11 108.8(9) . . ?
C11 N3 Fe0A 112.4(7) . . ?
C29 N7 Fe0A 115.6(8) . . ?
C25 N7 Fe0A 128.6(8) . . ?
C25 N7 C29 115.8(10) . . ?
C39 N11 Fe0B 117.2(8) . 2_656 ?
C39 N11 C43 119.7(11) . . ?
C43 N11 Fe0B 120.6(8) . 2_656 ?
N10 N9 Fe0A 134.3(7) . . ?
N10 N9 C35 108.7(9) . . ?
C35 N9 Fe0A 111.5(7) . . ?
C15 N5 Fe0B 115.6(8) . . ?
C15 N5 C19 120.6(11) . . ?
C19 N5 Fe0B 123.0(9) . . ?
C10 N2 Fe0A 119.4(8) . . ?
C10 N2 C6 120.8(10) . . ?
C6 N2 Fe0A 118.9(8) . . ?
C1 N1 Fe0A 126.6(9) . . ?
C1 N1 C5 119.4(11) . . ?
C5 N1 Fe0A 113.7(8) . . ?
C34 N8 Fe0A 118.9(8) . . ?
C30 N8 Fe0A 119.3(8) . . ?
C30 N8 C34 121.2(10) . . ?
N9 N10 Fe0B 138.4(7) . 2_656 ?
N9 N10 C38 107.0(9) . . ?
C38 N10 Fe0B 113.8(8) . 2_656 ?
N3 N4 Fe0B 138.6(7) . . ?
N3 N4 C14 107.6(9) . . ?
C14 N4 Fe0B 113.0(8) . . ?
C24 N6 Fe0B 127.6(9) . . ?
C24 N6 C20 117.8(11) . . ?
C20 N6 Fe0B 114.6(9) . . ?
N3 C11 C12 109.5(10) . . ?
N3 C11 C10 114.8(10) . . ?
C12 C11 C10 135.5(11) . . ?
C44 N12 Fe0B 115.2(9) . 2_656 ?
C48 N12 Fe0B 127.4(9) . 2_656 ?
C48 N12 C44 117.3(12) . . ?
N9 C35 C34 114.9(10) . . ?
C36 C35 N9 109.0(10) . . ?
C36 C35 C34 135.9(11) . . ?
N5 C15 C14 114.7(10) . . ?
N5 C15 C16 120.1(12) . . ?
C16 C15 C14 125.1(13) . . ?
N4 C14 C15 117.9(11) . . ?
C12 C14 N4 110.2(11) . . ?
C12 C14 C15 131.8(11) . . ?
N8 C34 C35 111.1(10) . . ?
N8 C34 C33 119.0(12) . . ?
C33 C34 C35 129.7(12) . . ?
N7 C29 C30 112.6(11) . . ?
N7 C29 C28 121.7(12) . . ?
C28 C29 C30 125.7(12) . . ?
C11 C12 C13 126.2(12) . . ?
C14 C12 C11 103.7(10) . . ?
C14 C12 C13 130.1(12) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.9(13) . . ?
C2 C1 H1 119.6 . . ?
N2 C10 C11 110.5(10) . . ?
N2 C10 C9 119.8(12) . . ?
C9 C10 C11 129.6(12) . . ?
N1 C5 C6 114.9(11) . . ?
N1 C5 C4 121.7(13) . . ?
C4 C5 C6 123.4(12) . . ?
N10 C38 C39 115.6(11) . . ?
C36 C38 N10 109.7(10) . . ?
C36 C38 C39 134.7(11) . . ?
N11 C39 C38 114.6(11) . . ?
N11 C39 C40 120.5(13) . . ?
C40 C39 C38 124.9(13) . . ?
N5 C19 C18 121.8(13) . . ?
N5 C19 C20 114.2(11) . . ?
C18 C19 C20 124.0(12) . . ?
C35 C36 C37 127.7(12) . . ?
C38 C36 C35 105.6(10) . . ?
C38 C36 C37 126.7(12) . . ?
N2 C6 C5 111.5(10) . . ?
N2 C6 C7 121.4(13) . . ?
C7 C6 C5 126.9(13) . . ?
N8 C30 C29 112.3(10) . . ?
N8 C30 C31 121.2(12) . . ?
C31 C30 C29 126.1(12) . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.3(13) . . ?
C8 C9 H9 120.9 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.1(13) . . ?
C8 C7 H7 121.0 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.1(13) . . ?
C32 C33 H33 120.5 . . ?
N11 C43 C44 113.1(11) . . ?
N11 C43 C42 121.4(13) . . ?
C42 C43 C44 125.5(13) . . ?
N7 C25 H25 117.9 . . ?
N7 C25 C26 124.2(12) . . ?
C26 C25 H25 117.9 . . ?
C29 C28 H28 119.3 . . ?
C27 C28 C29 121.5(14) . . ?
C27 C28 H28 119.3 . . ?
N12 C44 C43 114.6(12) . . ?
N12 C44 C45 122.2(14) . . ?
C45 C44 C43 122.9(13) . . ?
C33 C32 H32 118.8 . . ?
C33 C32 C31 122.4(12) . . ?
C31 C32 H32 118.8 . . ?
C30 C31 H31 121.4 . . ?
C32 C31 C30 117.1(13) . . ?
C32 C31 H31 121.4 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.2(13) . . ?
C17 C18 H18 120.9 . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.1(13) . . ?
C17 C16 H16 121.4 . . ?
N12 C48 H48 118.5 . . ?
N12 C48 C47 123.1(13) . . ?
C47 C48 H48 118.5 . . ?
N6 C24 H24 118.4 . . ?
N6 C24 C23 123.1(13) . . ?
C23 C24 H24 118.4 . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.3(13) . . ?
C3 C4 H4 120.9 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(14) . . ?
C3 C2 H2 120.1 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(12) . . ?
C7 C8 H8 119.2 . . ?
N6 C20 C19 115.7(11) . . ?
N6 C20 C21 121.1(13) . . ?
C21 C20 C19 123.0(12) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(13) . . ?
C2 C3 H3 120.1 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.5(14) . . ?
C27 C26 H26 120.8 . . ?
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 118.3(14) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.3(14) . . ?
C22 C23 H23 120.4 . . ?
C48 C47 H47 120.7 . . ?
C48 C47 C46 118.6(14) . . ?
C46 C47 H47 120.7 . . ?
C43 C42 H42 121.1 . . ?
C41 C42 C43 117.9(14) . . ?
C41 C42 H42 121.1 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.8(13) . . ?
C21 C22 H22 120.6 . . ?
C18 C17 C16 121.9(13) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.2(14) . . ?
C41 C40 H40 120.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(14) . . ?
C22 C21 H21 120.1 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(15) . . ?
C46 C45 H45 119.8 . . ?
C47 C46 H46 120.9 . . ?
C45 C46 C47 118.3(15) . . ?
C45 C46 H46 120.9 . . ?
C42 C41 H41 118.8 . . ?
C40 C41 C42 122.3(13) . . ?
C40 C41 H41 118.8 . . ?
F1 B1 F4 108.8(16) . . ?
F1 B1 F3 110.5(15) . . ?
F2 B1 F1 112.4(15) . . ?
F2 B1 F4 105.7(15) . . ?
F2 B1 F3 112.7(17) . . ?
F3 B1 F4 106.4(13) . . ?
N13 C49 C50 174(3) . . ?
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 112(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 107.0(16) . . ?
F12 B3 F11 102.5(17) . . ?
F9 B3 F12 109.7(16) . . ?
F9 B3 F10 114.9(19) . . ?
F9 B3 F11 113.2(17) . . ?
F10 B3 F11 108.7(16) . . ?
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 2.000(9) . ?
Fe0A N7 1.987(9) . ?
Fe0A N9 2.010(9) . ?
Fe0A N2 1.895(9) . ?
Fe0A N1 2.014(10) . ?
Fe0A N8 1.899(9) . ?
Fe0B N11 2.102(10) 2_656 ?
Fe0B N5 2.142(10) . ?
Fe0B N10 2.141(10) 2_656 ?
Fe0B N4 2.129(10) . ?
Fe0B N6 2.353(11) . ?
Fe0B N12 2.297(10) 2_656 ?
N3 N4 1.325(13) . ?
N3 C11 1.367(13) . ?
N7 C29 1.363(14) . ?
N7 C25 1.351(15) . ?
N11 C39 1.338(16) . ?
N11 C43 1.370(16) . ?
N9 N10 1.332(12) . ?
N9 C35 1.384(14) . ?
N5 C15 1.337(16) . ?
N5 C19 1.350(15) . ?
N2 C10 1.364(15) . ?
N2 C6 1.366(15) . ?
N1 C1 1.344(16) . ?
N1 C5 1.344(15) . ?
N8 C34 1.375(15) . ?
N8 C30 1.353(15) . ?
N10 C38 1.398(14) . ?
N4 C14 1.383(14) . ?
N6 C24 1.356(16) . ?
N6 C20 1.362(16) . ?
C11 C12 1.399(16) . ?
C11 C10 1.448(17) . ?
N12 C44 1.350(16) . ?
N12 C48 1.337(16) . ?
F1 B1 1.357(19) . ?
C35 C34 1.428(17) . ?
C35 C36 1.378(16) . ?
F2 B1 1.33(2) . ?
F4 B1 1.41(2) . ?
C15 C14 1.451(17) . ?
C15 C16 1.441(17) . ?
C14 C12 1.378(17) . ?
C34 C33 1.396(17) . ?
C29 C30 1.466(17) . ?
C29 C28 1.371(18) . ?
C12 C13 1.512(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.396(18) . ?
C10 C9 1.400(17) . ?
C5 C6 1.450(18) . ?
C5 C4 1.384(18) . ?
F3 B1 1.38(2) . ?
C38 C39 1.441(18) . ?
C38 C36 1.364(17) . ?
C39 C40 1.432(17) . ?
C19 C18 1.383(17) . ?
C19 C20 1.473(19) . ?
C36 C37 1.535(16) . ?
C6 C7 1.388(17) . ?
C30 C31 1.397(17) . ?
C9 H9 0.9300 . ?
C9 C8 1.409(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(19) . ?
C33 H33 0.9300 . ?
C33 C32 1.370(19) . ?
C43 C44 1.492(19) . ?
C43 C42 1.401(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(18) . ?
C28 H28 0.9300 . ?
C28 C27 1.353(19) . ?
C44 C45 1.37(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.380(19) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.38(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.376(19) . ?
C24 H24 0.9300 . ?
C24 C23 1.371(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.397(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.341(19) . ?
C8 H8 0.9300 . ?
C20 C21 1.393(18) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.374(19) . ?
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 1.374(19) . ?
C47 H47 0.9300 . ?
C47 C46 1.40(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.36(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.39(2) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.35(2) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.35(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.19(3) . ?
C49 C50 1.42(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.37(3) . ?
F7 B2 1.38(3) . ?
F8 B2 1.37(3) . ?
F5 B2 1.38(3) . ?
B3 F12 1.337(16) . ?
B3 F9 1.330(16) . ?
B3 F10 1.338(16) . ?
B3 F11 1.339(16) . ?
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 36.7(17) . . . . ?
Fe0A N3 N4 C14 -155.0(9) . . . . ?
Fe0A N3 C11 C12 158.8(8) . . . . ?
Fe0A N3 C11 C10 -17.1(12) . . . . ?
Fe0A N7 C29 C30 -4.2(12) . . . . ?
Fe0A N7 C29 C28 174.3(9) . . . . ?
Fe0A N7 C25 C26 -175.0(10) . . . . ?
Fe0A N9 N10 Fe0B 41.1(15) . . . 2_656 ?
Fe0A N9 N10 C38 -151.1(8) . . . . ?
Fe0A N9 C35 C34 -19.5(11) . . . . ?
Fe0A N9 C35 C36 156.5(7) . . . . ?
Fe0A N2 C10 C11 6.0(13) . . . . ?
Fe0A N2 C10 C9 -170.3(9) . . . . ?
Fe0A N2 C6 C5 -4.5(13) . . . . ?
Fe0A N2 C6 C7 171.7(9) . . . . ?
Fe0A N1 C1 C2 -168.8(9) . . . . ?
Fe0A N1 C5 C6 -8.1(14) . . . . ?
Fe0A N1 C5 C4 171.5(10) . . . . ?
Fe0A N8 C34 C35 2.0(12) . . . . ?
Fe0A N8 C34 C33 -173.5(9) . . . . ?
Fe0A N8 C30 C29 -0.3(12) . . . . ?
Fe0A N8 C30 C31 173.6(9) . . . . ?
Fe0B N11 C39 C38 -17.9(14) 2_656 . . . ?
Fe0B N11 C39 C40 159.7(10) 2_656 . . . ?
Fe0B N11 C43 C44 23.0(14) 2_656 . . . ?
Fe0B N11 C43 C42 -159.7(10) 2_656 . . . ?
Fe0B N5 C15 C14 -13.0(14) . . . . ?
Fe0B N5 C15 C16 164.9(10) . . . . ?
Fe0B N5 C19 C18 -165.0(10) . . . . ?
Fe0B N5 C19 C20 13.0(15) . . . . ?
Fe0B N10 C38 C39 -6.6(12) 2_656 . . . ?
Fe0B N10 C38 C36 173.6(7) 2_656 . . . ?
Fe0B N4 C14 C15 -5.6(13) . . . . ?
Fe0B N4 C14 C12 172.5(8) . . . . ?
Fe0B N6 C24 C23 178.7(11) . . . . ?
Fe0B N6 C20 C19 -4.2(14) . . . . ?
Fe0B N6 C20 C21 -179.4(10) . . . . ?
Fe0B N12 C44 C43 -4.4(14) 2_656 . . . ?
Fe0B N12 C44 C45 -178.5(11) 2_656 . . . ?
Fe0B N12 C48 C47 176.9(9) 2_656 . . . ?
N3 Fe0A N2 C10 -12.1(8) . . . . ?
N3 Fe0A N2 C6 178.6(9) . . . . ?
N3 Fe0A N8 C34 -106.8(8) . . . . ?
N3 Fe0A N8 C30 82.7(8) . . . . ?
N3 N4 C14 C15 -177.2(10) . . . . ?
N3 N4 C14 C12 0.9(13) . . . . ?
N3 C11 C12 C14 4.2(13) . . . . ?
N3 C11 C12 C13 -175.5(12) . . . . ?
N3 C11 C10 N2 7.9(14) . . . . ?
N3 C11 C10 C9 -176.3(12) . . . . ?
N7 Fe0A N2 C10 74.1(9) . . . . ?
N7 Fe0A N2 C6 -95.2(8) . . . . ?
N7 Fe0A N8 C34 169.0(8) . . . . ?
N7 Fe0A N8 C30 -1.6(8) . . . . ?
N7 C29 C30 N8 3.0(14) . . . . ?
N7 C29 C30 C31 -170.6(11) . . . . ?
N7 C29 C28 C27 3(2) . . . . ?
N7 C25 C26 C27 -1(2) . . . . ?
N11 C39 C40 C41 0(2) . . . . ?
N11 C43 C44 N12 -10.6(16) . . . . ?
N11 C43 C44 C45 163.4(13) . . . . ?
N11 C43 C42 C41 1(2) . . . . ?
N9 Fe0A N2 C10 -108.7(8) . . . . ?
N9 Fe0A N2 C6 82.0(9) . . . . ?
N9 Fe0A N8 C34 -9.9(8) . . . . ?
N9 Fe0A N8 C30 179.6(9) . . . . ?
N9 N10 C38 C39 -177.8(10) . . . . ?
N9 N10 C38 C36 2.4(12) . . . . ?
N9 C35 C34 N8 12.0(14) . . . . ?
N9 C35 C34 C33 -173.1(11) . . . . ?
N9 C35 C36 C38 2.7(12) . . . . ?
N9 C35 C36 C37 -174.4(12) . . . . ?
N5 C15 C14 N4 12.5(16) . . . . ?
N5 C15 C14 C12 -165.1(12) . . . . ?
N5 C15 C16 C17 2(2) . . . . ?
N5 C19 C18 C17 0(2) . . . . ?
N5 C19 C20 N6 -4.7(17) . . . . ?
N5 C19 C20 C21 170.4(12) . . . . ?
N2 C10 C9 C8 0.3(18) . . . . ?
N2 C6 C7 C8 -2.7(19) . . . . ?
N1 Fe0A N2 C10 169.6(9) . . . . ?
N1 Fe0A N2 C6 0.3(8) . . . . ?
N1 Fe0A N8 C34 73.8(8) . . . . ?
N1 Fe0A N8 C30 -96.8(8) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
N1 C5 C6 N2 8.2(16) . . . . ?
N1 C5 C6 C7 -167.8(12) . . . . ?
N1 C5 C4 C3 -2(2) . . . . ?
N8 C34 C33 C32 1.0(18) . . . . ?
N8 C30 C31 C32 -1.2(18) . . . . ?
N10 N9 C35 C34 -177.2(9) . . . . ?
N10 N9 C35 C36 -1.2(12) . . . . ?
N10 C38 C39 N11 15.9(16) . . . . ?
N10 C38 C39 C40 -161.6(12) . . . . ?
N10 C38 C36 C35 -3.1(13) . . . . ?
N10 C38 C36 C37 174.0(11) . . . . ?
N4 N3 C11 C12 -3.9(13) . . . . ?
N4 N3 C11 C10 -179.8(9) . . . . ?
N4 C14 C12 C11 -3.1(13) . . . . ?
N4 C14 C12 C13 176.6(12) . . . . ?
N6 C24 C23 C22 1(2) . . . . ?
N6 C20 C21 C22 0(2) . . . . ?
C11 N3 N4 Fe0B -166.4(9) . . . . ?
C11 N3 N4 C14 1.8(12) . . . . ?
C11 C10 C9 C8 -175.3(12) . . . . ?
N12 C44 C45 C46 0(2) . . . . ?
N12 C48 C47 C46 2(2) . . . . ?
C35 N9 N10 Fe0B -168.5(8) . . . 2_656 ?
C35 N9 N10 C38 -0.7(11) . . . . ?
C35 C34 C33 C32 -173.5(12) . . . . ?
C15 N5 C19 C18 4.4(18) . . . . ?
C15 N5 C19 C20 -177.6(11) . . . . ?
C15 C14 C12 C11 174.6(13) . . . . ?
C15 C14 C12 C13 -6(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C14 C15 C16 C17 180.0(13) . . . . ?
C34 N8 C30 C29 -170.6(10) . . . . ?
C34 N8 C30 C31 3.3(16) . . . . ?
C34 C35 C36 C38 177.4(13) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C34 C33 C32 C31 1.0(19) . . . . ?
C29 N7 C25 C26 2.5(18) . . . . ?
C29 C30 C31 C32 171.8(11) . . . . ?
C29 C28 C27 C26 -1(2) . . . . ?
C12 C11 C10 N2 -166.6(13) . . . . ?
C12 C11 C10 C9 9(2) . . . . ?
C1 N1 C5 C6 178.5(11) . . . . ?
C1 N1 C5 C4 -1.9(18) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C10 N2 C6 C5 -173.7(10) . . . . ?
C10 N2 C6 C7 2.5(17) . . . . ?
C10 C11 C12 C14 178.9(13) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C10 C9 C8 C7 -1(2) . . . . ?
C5 N1 C1 C2 3.7(19) . . . . ?
C5 C6 C7 C8 172.8(13) . . . . ?
C5 C4 C3 C2 3(2) . . . . ?
C38 C39 C40 C41 177.8(14) . . . . ?
C39 N11 C43 C44 -175.5(11) . . . . ?
C39 N11 C43 C42 1.9(19) . . . . ?
C39 C38 C36 C35 177.1(13) . . . . ?
C39 C38 C36 C37 -6(2) . . . . ?
C39 C40 C41 C42 2(3) . . . . ?
C19 N5 C15 C14 176.8(10) . . . . ?
C19 N5 C15 C16 -5.3(18) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C19 C20 C21 C22 -175.1(13) . . . . ?
C36 C35 C34 N8 -162.6(12) . . . . ?
C36 C35 C34 C33 12(2) . . . . ?
C36 C38 C39 N11 -164.3(13) . . . . ?
C36 C38 C39 C40 18(2) . . . . ?
C6 N2 C10 C11 175.1(10) . . . . ?
C6 N2 C10 C9 -1.2(17) . . . . ?
C6 C5 C4 C3 178.0(12) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C30 N8 C34 C35 172.3(10) . . . . ?
C30 N8 C34 C33 -3.2(16) . . . . ?
C30 C29 C28 C27 -178.8(13) . . . . ?
C33 C32 C31 C30 -1.0(19) . . . . ?
C43 N11 C39 C38 180.0(11) . . . . ?
C43 N11 C39 C40 -2.4(19) . . . . ?
C43 C44 C45 C46 -173.7(14) . . . . ?
C43 C42 C41 C40 -3(3) . . . . ?
C25 N7 C29 C30 177.9(10) . . . . ?
C25 N7 C29 C28 -3.5(17) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C28 C29 C30 N8 -175.5(12) . . . . ?
C28 C29 C30 C31 11(2) . . . . ?
C44 N12 C48 C47 0.4(19) . . . . ?
C44 C43 C42 C41 177.7(14) . . . . ?
C44 C45 C46 C47 3(2) . . . . ?
C18 C19 C20 N6 173.3(12) . . . . ?
C18 C19 C20 C21 -12(2) . . . . ?
C16 C15 C14 N4 -165.3(12) . . . . ?
C16 C15 C14 C12 17(2) . . . . ?
C48 N12 C44 C43 172.5(11) . . . . ?
C48 N12 C44 C45 -1.6(19) . . . . ?
C48 C47 C46 C45 -4(2) . . . . ?
C24 N6 C20 C19 174.9(12) . . . . ?
C24 N6 C20 C21 -0.3(19) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C4 C5 C6 N2 -171.3(11) . . . . ?
C4 C5 C6 C7 13(2) . . . . ?
C20 N6 C24 C23 0(2) . . . . ?
C20 C19 C18 C17 -178.1(13) . . . . ?
C23 C22 C21 C20 1(2) . . . . ?
C42 C43 C44 N12 172.1(13) . . . . ?
C42 C43 C44 C45 -14(2) . . . . ?
