#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:12:54 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711646.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_7711646
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 0.907
_diffrn_measured_fraction_theta_max 0.907
_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     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_number            4971
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.907
_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         0.465
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4971
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.301
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.1155
_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)+(0.1286P)²+59.7787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.2868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4303
_reflns_number_total             4971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02638d2.cif
_cod_data_source_block           fe4_500ns
_cod_database_code               7711646
_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 0.46878(6) 0.42526(11) 0.83360(7) 0.0570(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37810(6) 0.43143(12) 0.64331(7) 0.0623(6) Uani 1 1 d . . . . .
N3 N 0.4509(3) 0.3279(6) 0.7695(4) 0.058(2) Uani 1 1 d . U . . .
N7 N 0.4102(3) 0.3660(7) 0.8351(4) 0.061(2) Uani 1 1 d . U . . .
N11 N 0.6508(4) 0.5811(8) 0.8583(4) 0.066(2) Uani 1 1 d . U . . .
N9 N 0.5115(3) 0.5261(7) 0.8212(4) 0.056(2) Uani 1 1 d . U . . .
N5 N 0.3595(3) 0.2842(8) 0.6015(4) 0.066(2) Uani 1 1 d . U . . .
N2 N 0.5118(3) 0.3117(7) 0.8745(4) 0.059(2) Uani 1 1 d . U . . .
N1 N 0.5038(3) 0.4850(7) 0.9129(4) 0.063(2) Uani 1 1 d . U . . .
N8 N 0.4220(3) 0.5375(7) 0.7992(4) 0.057(2) Uani 1 1 d . U . . .
N10 N 0.5611(3) 0.5331(6) 0.8402(3) 0.051(2) Uani 1 1 d . U . . .
N4 N 0.4157(3) 0.3253(6) 0.7131(4) 0.056(2) Uani 1 1 d . U . . .
N6 N 0.3385(4) 0.4585(8) 0.5443(4) 0.073(3) Uani 1 1 d . U . . .
C11 C 0.4663(4) 0.2286(8) 0.7869(5) 0.057(3) Uani 1 1 d . U . . .
N12 N 0.6952(3) 0.4107(8) 0.8557(4) 0.070(3) Uani 1 1 d . U . . .
F1 F 0.3512(3) -0.0023(9) 0.7880(4) 0.140(4) Uani 1 1 d . . . . .
C35 C 0.4916(4) 0.6244(8) 0.8100(4) 0.053(3) Uani 1 1 d . U . . .
F2 F 0.3185(4) 0.0799(9) 0.7042(5) 0.141(4) Uani 1 1 d . . . . .
F4 F 0.2736(4) 0.0696(7) 0.7448(5) 0.131(3) Uani 1 1 d . . . . .
C15 C 0.3724(4) 0.2002(10) 0.6356(5) 0.068(3) Uani 1 1 d . U . . .
C14 C 0.4083(4) 0.2222(8) 0.6950(5) 0.063(3) Uani 1 1 d . U . . .
C34 C 0.4393(4) 0.6305(9) 0.7914(5) 0.064(3) Uani 1 1 d . U . . .
C29 C 0.3673(4) 0.4277(9) 0.8102(5) 0.067(3) Uani 1 1 d . U . . .
C12 C 0.4390(4) 0.1573(9) 0.7423(6) 0.070(3) Uani 1 1 d . U . . .
C1 C 0.4985(5) 0.5791(10) 0.9292(5) 0.077(3) Uani 1 1 d . U . . .
H1 H 0.472016 0.621028 0.902887 0.092 Uiso 1 1 calc R . . . .
C10 C 0.5051(4) 0.2192(9) 0.8469(5) 0.065(3) Uani 1 1 d . U . . .
C5 C 0.5409(4) 0.4225(10) 0.9528(5) 0.073(3) Uani 1 1 d . U . . .
F3 F 0.2865(4) -0.0747(7) 0.7095(5) 0.140(4) Uani 1 1 d . . . . .
C38 C 0.5722(4) 0.6383(9) 0.8411(5) 0.064(3) Uani 1 1 d . U . . .
C39 C 0.6232(5) 0.6608(9) 0.8581(5) 0.074(3) Uani 1 1 d . U . . .
C19 C 0.3283(4) 0.2726(10) 0.5438(5) 0.069(3) Uani 1 1 d . U . . .
C36 C 0.5300(5) 0.6976(8) 0.8239(5) 0.064(3) Uani 1 1 d . U . . .
C6 C 0.5432(4) 0.3211(9) 0.9325(5) 0.064(3) Uani 1 1 d . U . . .
C30 C 0.3750(4) 0.5279(9) 0.7913(5) 0.064(3) Uani 1 1 d . U . . .
C9 C 0.5317(5) 0.1307(10) 0.8786(6) 0.075(3) Uani 1 1 d . U . . .
H9 H 0.527894 0.066795 0.860692 0.090 Uiso 1 1 calc R . . . .
C7 C 0.5707(5) 0.2350(11) 0.9651(6) 0.081(4) Uani 1 1 d . U . . .
H7 H 0.593052 0.241206 1.004506 0.098 Uiso 1 1 calc R . . . .
C33 C 0.4060(5) 0.7156(10) 0.7716(5) 0.075(3) Uani 1 1 d . U . . .
H33 H 0.416642 0.779719 0.765736 0.090 Uiso 1 1 calc R . . . .
C43 C 0.6994(5) 0.5939(9) 0.8740(5) 0.073(3) Uani 1 1 d . U . . .
C25 C 0.4065(5) 0.2731(10) 0.8559(5) 0.072(3) Uani 1 1 d . U . . .
H25 H 0.435155 0.231323 0.874620 0.087 Uiso 1 1 calc R . . . .
C28 C 0.3235(5) 0.3910(10) 0.8035(6) 0.079(3) Uani 1 1 d . U . . .
H28 H 0.294519 0.431771 0.783765 0.095 Uiso 1 1 calc R . . . .
C44 C 0.7229(5) 0.4978(10) 0.8652(5) 0.078(3) Uani 1 1 d . U . . .
C32 C 0.3584(5) 0.7044(9) 0.7608(5) 0.071(3) Uani 1 1 d . U . . .
H32 H 0.336386 0.760864 0.746332 0.086 Uiso 1 1 calc R . . . .
C31 C 0.3415(5) 0.6106(10) 0.7709(5) 0.075(3) Uani 1 1 d . U . . .
H31 H 0.308945 0.604036 0.764124 0.090 Uiso 1 1 calc R . . . .
C18 C 0.3082(5) 0.1765(11) 0.5191(6) 0.081(4) Uani 1 1 d . U . . .
H18 H 0.287389 0.168926 0.479495 0.097 Uiso 1 1 calc R . . . .
C16 C 0.3525(5) 0.0997(10) 0.6125(6) 0.082(4) Uani 1 1 d . U . . .
H16 H 0.361462 0.041014 0.635793 0.098 Uiso 1 1 calc R . . . .
C48 C 0.7107(5) 0.3252(10) 0.8420(6) 0.080(4) Uani 1 1 d . U . . .
H48 H 0.691235 0.265094 0.833131 0.097 Uiso 1 1 calc R . . . .
C24 C 0.3329(5) 0.5481(10) 0.5162(6) 0.081(4) Uani 1 1 d . U . . .
H24 H 0.345120 0.608700 0.537903 0.098 Uiso 1 1 calc R . . . .
C4 C 0.5734(5) 0.4574(11) 1.0080(5) 0.079(3) Uani 1 1 d . U . . .
H4 H 0.598993 0.414140 1.034631 0.095 Uiso 1 1 calc R . . . .
C2 C 0.5311(5) 0.6179(11) 0.9844(6) 0.083(4) Uani 1 1 d . U . . .
H2 H 0.527548 0.685635 0.994010 0.100 Uiso 1 1 calc R . . . .
C8 C 0.5639(5) 0.1415(11) 0.9381(6) 0.079(3) Uani 1 1 d . U . . .
H8 H 0.581318 0.083274 0.959811 0.094 Uiso 1 1 calc R . . . .
C20 C 0.3192(4) 0.3706(10) 0.5118(5) 0.072(3) Uani 1 1 d . U . . .
C3 C 0.5679(5) 0.5552(12) 1.0236(6) 0.086(4) Uani 1 1 d . U . . .
H3 H 0.589309 0.578501 1.060940 0.104 Uiso 1 1 calc R . . . .
C26 C 0.3621(5) 0.2363(11) 0.8510(6) 0.084(4) Uani 1 1 d . U . . .
H26 H 0.361192 0.171315 0.865558 0.100 Uiso 1 1 calc R . . . .
C13 C 0.4423(5) 0.0413(9) 0.7448(7) 0.095(5) Uani 1 1 d . U . . .
H13A H 0.474594 0.020468 0.776635 0.143 Uiso 1 1 calc GR . . . .
H13B H 0.438463 0.015095 0.709781 0.143 Uiso 1 1 calc GR . . . .
H13C H 0.415955 0.013552 0.749680 0.143 Uiso 1 1 calc GR . . . .
C37 C 0.5262(5) 0.8147(9) 0.8243(6) 0.088(4) Uani 1 1 d . U . . .
H37A H 0.491262 0.834850 0.803472 0.132 Uiso 1 1 calc GR . . . .
H37B H 0.543051 0.844921 0.806506 0.132 Uiso 1 1 calc GR . . . .
H37C H 0.541870 0.838823 0.863232 0.132 Uiso 1 1 calc GR . . . .
C27 C 0.3201(5) 0.2979(11) 0.8244(6) 0.087(4) Uani 1 1 d . U . . .
H27 H 0.289855 0.276183 0.820711 0.104 Uiso 1 1 calc R . . . .
C23 C 0.3101(5) 0.5568(11) 0.4574(6) 0.085(4) Uani 1 1 d . U . . .
H23 H 0.308727 0.620379 0.440129 0.101 Uiso 1 1 calc R . . . .
C47 C 0.7542(5) 0.3217(11) 0.8403(6) 0.084(4) Uani 1 1 d . U . . .
H47 H 0.763812 0.260395 0.830290 0.100 Uiso 1 1 calc R . . . .
C42 C 0.7232(5) 0.6913(11) 0.8926(6) 0.095(4) Uani 1 1 d . U . . .
H42 H 0.756818 0.700166 0.903401 0.114 Uiso 1 1 calc R . . . .
C22 C 0.2897(5) 0.4681(13) 0.4253(6) 0.089(4) Uani 1 1 d . U . . .
H22 H 0.272582 0.471486 0.385427 0.107 Uiso 1 1 calc R . . . .
C17 C 0.3202(5) 0.0935(11) 0.5553(6) 0.085(4) Uani 1 1 d . U . . .
H17 H 0.305342 0.029414 0.539669 0.102 Uiso 1 1 calc R . . . .
C40 C 0.6463(5) 0.7627(10) 0.8777(6) 0.091(4) Uani 1 1 d . U . . .
H40 H 0.628052 0.819127 0.878954 0.109 Uiso 1 1 calc R . . . .
C21 C 0.2944(5) 0.3745(12) 0.4520(6) 0.090(4) Uani 1 1 d . U . . .
H21 H 0.281304 0.313966 0.430344 0.108 Uiso 1 1 calc R . . . .
C45 C 0.7672(5) 0.4990(13) 0.8663(7) 0.101(5) Uani 1 1 d . U . . .
H45 H 0.786207 0.559951 0.875661 0.121 Uiso 1 1 calc R . . . .
C46 C 0.7835(5) 0.4109(12) 0.8537(7) 0.095(4) Uani 1 1 d . U . . .
H46 H 0.813705 0.410239 0.854015 0.114 Uiso 1 1 calc R . . . .
C41 C 0.6957(6) 0.7719(11) 0.8942(7) 0.095(4) Uani 1 1 d . U . . .
H41 H 0.711382 0.836345 0.907273 0.114 Uiso 1 1 calc R . . . .
B1 B 0.3094(6) 0.0177(15) 0.7365(8) 0.090(5) Uani 1 1 d . . . . .
C49 C 0.4282(9) -0.146(2) 0.9048(9) 0.137(6) Uani 1 1 d . U . . .
N13 N 0.4077(7) -0.2254(16) 0.9029(7) 0.150(6) Uani 1 1 d . U . . .
C50 C 0.4500(8) -0.0455(17) 0.9115(9) 0.147(6) Uani 1 1 d . U . . .
H50A H 0.430748 -0.006906 0.876441 0.220 Uiso 1 1 calc GR . . . .
H50B H 0.484216 -0.052541 0.920463 0.220 Uiso 1 1 calc GR . . . .
H50C H 0.449665 -0.009216 0.942102 0.220 Uiso 1 1 calc GR . . . .
F6 F 0.9158(16) 0.615(4) 0.9859(16) 0.173(14) Uani 0.32(2) 1 d D U P A 1
F7 F 0.8459(16) 0.701(4) 0.9454(16) 0.165(14) Uani 0.32(2) 1 d D U P A 1
F8 F 0.8570(15) 0.584(3) 1.0079(18) 0.172(14) Uani 0.32(2) 1 d D U P A 1
F5 F 0.9008(15) 0.729(3) 1.0354(14) 0.166(14) Uani 0.32(2) 1 d D U P A 1
B2 B 0.8806(12) 0.656(3) 0.9948(12) 0.168(13) Uani 0.32(2) 1 d D U P A 1
B3 B 0.8866(7) 0.6293(14) 0.9992(8) 0.147(9) Uani 0.68(2) 1 d D U P A 2
F12 F 0.9355(7) 0.6510(15) 1.0228(11) 0.200(10) Uani 0.68(2) 1 d D U P A 2
F9 F 0.8583(7) 0.7137(16) 0.9766(9) 0.169(8) Uani 0.68(2) 1 d D U P A 2
F10 F 0.8755(7) 0.5492(12) 0.9631(7) 0.165(9) Uani 0.68(2) 1 d D U P A 2
F11 F 0.8849(9) 0.5936(13) 1.0443(8) 0.162(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
N3 Fe0A N7 86.4(4) . . ?
N3 Fe0A N9 99.4(4) . . ?
N3 Fe0A N1 160.5(4) . . ?
N7 Fe0A N9 160.4(4) . . ?
N7 Fe0A N1 96.4(4) . . ?
N2 Fe0A N3 79.9(4) . . ?
N2 Fe0A N7 93.7(4) . . ?
N2 Fe0A N9 105.7(4) . . ?
N2 Fe0A N1 80.6(4) . . ?
N2 Fe0A N8 172.2(4) . . ?
N1 Fe0A N9 84.4(4) . . ?
N8 Fe0A N3 104.4(3) . . ?
N8 Fe0A N7 80.2(4) . . ?
N8 Fe0A N9 80.2(4) . . ?
N8 Fe0A N1 95.1(4) . . ?
N11 Fe0B N5 143.5(4) 2_656 . ?
N11 Fe0B N10 76.5(3) 2_656 2_656 ?
N11 Fe0B N4 129.1(4) 2_656 . ?
N11 Fe0B N6 83.1(4) 2_656 . ?
N11 Fe0B N12 72.2(4) 2_656 2_656 ?
N5 Fe0B N10 128.2(3) . 2_656 ?
N5 Fe0B N4 77.4(4) . . ?
N5 Fe0B N6 71.3(4) . . ?
N5 Fe0B N12 84.8(4) . 2_656 ?
N10 Fe0B N6 91.6(3) 2_656 . ?
N10 Fe0B N12 146.6(3) 2_656 2_656 ?
N4 Fe0B N10 100.9(3) . 2_656 ?
N4 Fe0B N6 147.3(3) . . ?
N4 Fe0B N12 90.1(3) . 2_656 ?
N12 Fe0B N6 95.9(4) 2_656 . ?
N4 N3 Fe0A 135.6(7) . . ?
N4 N3 C11 107.7(8) . . ?
C11 N3 Fe0A 113.5(7) . . ?
C29 N7 Fe0A 115.2(7) . . ?
C25 N7 Fe0A 128.7(8) . . ?
C25 N7 C29 116.1(10) . . ?
C39 N11 Fe0B 115.8(8) . 2_656 ?
C39 N11 C43 121.2(11) . . ?
C43 N11 Fe0B 120.7(8) . 2_656 ?
N10 N9 Fe0A 134.5(6) . . ?
N10 N9 C35 108.6(8) . . ?
C35 N9 Fe0A 111.7(7) . . ?
C15 N5 Fe0B 116.1(8) . . ?
C15 N5 C19 119.5(10) . . ?
C19 N5 Fe0B 123.4(8) . . ?
C10 N2 Fe0A 119.0(8) . . ?
C10 N2 C6 121.9(9) . . ?
C6 N2 Fe0A 118.3(8) . . ?
C1 N1 Fe0A 128.3(8) . . ?
C1 N1 C5 118.0(11) . . ?
C5 N1 Fe0A 113.4(8) . . ?
C34 N8 Fe0A 118.4(7) . . ?
C30 N8 Fe0A 119.0(7) . . ?
C30 N8 C34 121.9(9) . . ?
N9 N10 Fe0B 138.2(7) . 2_656 ?
N9 N10 C38 107.1(8) . . ?
C38 N10 Fe0B 114.0(7) . 2_656 ?
N3 N4 Fe0B 138.4(7) . . ?
N3 N4 C14 108.4(9) . . ?
C14 N4 Fe0B 112.3(8) . . ?
C24 N6 Fe0B 128.3(8) . . ?
C24 N6 C20 117.1(11) . . ?
C20 N6 Fe0B 114.6(8) . . ?
N3 C11 C12 111.5(10) . . ?
N3 C11 C10 114.0(9) . . ?
C12 C11 C10 134.4(10) . . ?
C44 N12 Fe0B 115.7(9) . 2_656 ?
C48 N12 Fe0B 127.0(8) . 2_656 ?
C48 N12 C44 116.9(11) . . ?
N9 C35 C34 115.4(10) . . ?
N9 C35 C36 109.5(9) . . ?
C36 C35 C34 134.9(10) . . ?
N5 C15 C14 113.7(10) . . ?
N5 C15 C16 120.9(12) . . ?
C16 C15 C14 125.4(12) . . ?
N4 C14 C15 118.4(10) . . ?
N4 C14 C12 109.2(10) . . ?
C12 C14 C15 132.4(11) . . ?
N8 C34 C35 111.1(9) . . ?
N8 C34 C33 118.0(11) . . ?
C33 C34 C35 130.7(11) . . ?
N7 C29 C30 112.7(10) . . ?
C28 C29 N7 120.4(12) . . ?
C28 C29 C30 126.8(11) . . ?
C11 C12 C14 102.9(9) . . ?
C11 C12 C13 128.1(12) . . ?
C14 C12 C13 129.0(12) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(13) . . ?
C2 C1 H1 118.7 . . ?
N2 C10 C11 110.6(9) . . ?
N2 C10 C9 119.4(11) . . ?
C9 C10 C11 129.8(11) . . ?
N1 C5 C6 114.7(11) . . ?
N1 C5 C4 121.0(13) . . ?
C4 C5 C6 124.3(12) . . ?
N10 C38 C39 115.0(11) . . ?
C36 C38 N10 110.6(10) . . ?
C36 C38 C39 134.3(11) . . ?
N11 C39 C38 116.5(11) . . ?
N11 C39 C40 119.9(12) . . ?
C38 C39 C40 123.5(12) . . ?
N5 C19 C18 121.9(12) . . ?
N5 C19 C20 113.2(11) . . ?
C18 C19 C20 124.9(12) . . ?
C35 C36 C37 127.5(11) . . ?
C38 C36 C35 104.2(9) . . ?
C38 C36 C37 128.1(11) . . ?
N2 C6 C5 112.3(10) . . ?
N2 C6 C7 120.1(12) . . ?
C7 C6 C5 127.5(12) . . ?
N8 C30 C29 112.7(10) . . ?
N8 C30 C31 120.7(11) . . ?
C31 C30 C29 126.5(12) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.0(12) . . ?
C8 C9 H9 121.0 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(13) . . ?
C8 C7 H7 120.7 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.1(12) . . ?
C32 C33 H33 119.9 . . ?
N11 C43 C44 113.6(11) . . ?
N11 C43 C42 121.0(12) . . ?
C42 C43 C44 125.2(12) . . ?
N7 C25 H25 118.1 . . ?
N7 C25 C26 123.7(12) . . ?
C26 C25 H25 118.1 . . ?
C29 C28 H28 118.6 . . ?
C27 C28 C29 122.9(13) . . ?
C27 C28 H28 118.6 . . ?
N12 C44 C43 113.4(11) . . ?
N12 C44 C45 123.2(14) . . ?
C45 C44 C43 123.4(13) . . ?
C33 C32 H32 119.1 . . ?
C33 C32 C31 121.8(12) . . ?
C31 C32 H32 119.1 . . ?
C30 C31 C32 117.5(12) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 H31 121.3 . . ?
C19 C18 H18 121.4 . . ?
C17 C18 C19 117.2(12) . . ?
C17 C18 H18 121.4 . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.1(13) . . ?
C17 C16 H16 121.4 . . ?
N12 C48 H48 118.6 . . ?
N12 C48 C47 122.8(13) . . ?
C47 C48 H48 118.6 . . ?
N6 C24 H24 117.7 . . ?
N6 C24 C23 124.7(13) . . ?
C23 C24 H24 117.7 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(14) . . ?
C3 C4 H4 120.0 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(13) . . ?
C3 C2 H2 120.6 . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.9(12) . . ?
C7 C8 H8 119.1 . . ?
N6 C20 C19 115.9(11) . . ?
N6 C20 C21 121.1(13) . . ?
C21 C20 C19 122.9(12) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(13) . . ?
C2 C3 H3 120.2 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.5(13) . . ?
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 118.2(13) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C24 C23 H23 121.3 . . ?
C22 C23 C24 117.4(13) . . ?
C22 C23 H23 121.3 . . ?
C48 C47 H47 120.5 . . ?
C48 C47 C46 118.9(14) . . ?
C46 C47 H47 120.5 . . ?
C43 C42 H42 121.0 . . ?
C41 C42 C43 118.0(13) . . ?
C41 C42 H42 121.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.1(12) . . ?
C21 C22 H22 120.0 . . ?
C18 C17 H17 118.3 . . ?
C16 C17 C18 123.4(12) . . ?
C16 C17 H17 118.3 . . ?
C39 C40 H40 121.5 . . ?
C41 C40 C39 117.1(13) . . ?
C41 C40 H40 121.5 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(13) . . ?
C22 C21 H21 120.2 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(15) . . ?
C46 C45 H45 120.3 . . ?
C47 C46 H46 120.8 . . ?
C45 C46 C47 118.4(14) . . ?
C45 C46 H46 120.8 . . ?
C42 C41 C40 122.8(13) . . ?
C42 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
F1 B1 F4 109.5(16) . . ?
F1 B1 F3 109.9(14) . . ?
F2 B1 F1 112.7(13) . . ?
F2 B1 F4 106.2(14) . . ?
F2 B1 F3 113.0(17) . . ?
F3 B1 F4 105.2(12) . . ?
N13 C49 C50 172(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 113(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 110(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 107.9(16) . . ?
F12 B3 F11 101.9(17) . . ?
F9 B3 F12 111.4(16) . . ?
F9 B3 F10 115.5(19) . . ?
F9 B3 F11 112.0(17) . . ?
F11 B3 F10 107.2(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 1.977(9) . ?
Fe0A N7 1.986(9) . ?
Fe0A N9 2.001(9) . ?
Fe0A N2 1.896(8) . ?
Fe0A N1 2.000(9) . ?
Fe0A N8 1.907(9) . ?
Fe0B N11 2.108(9) 2_656 ?
Fe0B N5 2.124(9) . ?
Fe0B N10 2.137(9) 2_656 ?
Fe0B N4 2.126(9) . ?
Fe0B N6 2.339(10) . ?
Fe0B N12 2.301(10) 2_656 ?
N3 N4 1.345(12) . ?
N3 C11 1.356(13) . ?
N7 C29 1.385(14) . ?
N7 C25 1.351(15) . ?
N11 C39 1.330(15) . ?
N11 C43 1.344(15) . ?
N9 N10 1.344(11) . ?
N9 C35 1.366(13) . ?
N5 C15 1.342(15) . ?
N5 C19 1.360(15) . ?
N2 C10 1.362(14) . ?
N2 C6 1.363(14) . ?
N1 C1 1.325(15) . ?
N1 C5 1.359(14) . ?
N8 C34 1.368(14) . ?
N8 C30 1.361(14) . ?
N10 C38 1.389(13) . ?
N4 C14 1.387(13) . ?
N6 C24 1.340(16) . ?
N6 C20 1.364(15) . ?
C11 C12 1.399(16) . ?
C11 C10 1.447(16) . ?
N12 C44 1.346(15) . ?
N12 C48 1.326(16) . ?
F1 B1 1.350(18) . ?
C35 C34 1.424(15) . ?
C35 C36 1.406(15) . ?
F2 B1 1.321(19) . ?
F4 B1 1.41(2) . ?
C15 C14 1.436(16) . ?
C15 C16 1.427(16) . ?
C14 C12 1.409(16) . ?
C34 C33 1.401(16) . ?
C29 C30 1.448(17) . ?
C29 C28 1.356(17) . ?
C12 C13 1.490(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(17) . ?
C10 C9 1.405(16) . ?
C5 C6 1.429(17) . ?
C5 C4 1.379(18) . ?
F3 B1 1.381(19) . ?
C38 C39 1.428(17) . ?
C38 C36 1.364(16) . ?
C39 C40 1.451(17) . ?
C19 C18 1.387(17) . ?
C19 C20 1.469(18) . ?
C36 C37 1.506(16) . ?
C6 C7 1.395(16) . ?
C30 C31 1.383(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.400(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(18) . ?
C33 H33 0.9300 . ?
C33 C32 1.352(17) . ?
C43 C44 1.511(18) . ?
C43 C42 1.404(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(17) . ?
C28 H28 0.9300 . ?
C28 C27 1.350(18) . ?
C44 C45 1.358(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.395(18) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.365(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.348(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.372(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.381(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.362(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.348(19) . ?
C8 H8 0.9300 . ?
C20 C21 1.397(17) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.365(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 1.373(19) . ?
C47 H47 0.9300 . ?
C47 C46 1.387(19) . ?
C42 H42 0.9300 . ?
C42 C41 1.355(19) . ?
C22 H22 0.9300 . ?
C22 C21 1.371(19) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.357(19) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.35(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.18(3) . ?
C49 C50 1.43(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.33(3) . ?
F7 B2 1.34(3) . ?
F8 B2 1.33(3) . ?
F5 B2 1.34(3) . ?
B3 F12 1.333(16) . ?
B3 F9 1.326(16) . ?
B3 F10 1.339(15) . ?
B3 F11 1.337(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 35.9(16) . . . . ?
Fe0A N3 N4 C14 -156.3(8) . . . . ?
Fe0A N3 C11 C12 159.3(7) . . . . ?
Fe0A N3 C11 C10 -18.1(11) . . . . ?
Fe0A N7 C29 C30 -4.1(12) . . . . ?
Fe0A N7 C29 C28 173.4(10) . . . . ?
Fe0A N7 C25 C26 -175.2(10) . . . . ?
Fe0A N9 N10 Fe0B 40.1(15) . . . 2_656 ?
Fe0A N9 N10 C38 -151.2(8) . . . . ?
Fe0A N9 C35 C34 -19.2(11) . . . . ?
Fe0A N9 C35 C36 156.8(7) . . . . ?
Fe0A N2 C10 C11 4.3(12) . . . . ?
Fe0A N2 C10 C9 -170.8(8) . . . . ?
Fe0A N2 C6 C5 -4.5(13) . . . . ?
Fe0A N2 C6 C7 171.8(8) . . . . ?
Fe0A N1 C1 C2 -168.9(9) . . . . ?
Fe0A N1 C5 C6 -8.3(13) . . . . ?
Fe0A N1 C5 C4 171.2(10) . . . . ?
Fe0A N8 C34 C35 1.8(13) . . . . ?
Fe0A N8 C34 C33 -173.7(8) . . . . ?
Fe0A N8 C30 C29 -1.3(13) . . . . ?
Fe0A N8 C30 C31 174.7(8) . . . . ?
Fe0B N11 C39 C38 -16.7(14) 2_656 . . . ?
Fe0B N11 C39 C40 159.8(10) 2_656 . . . ?
Fe0B N11 C43 C44 24.5(15) 2_656 . . . ?
Fe0B N11 C43 C42 -159.8(10) 2_656 . . . ?
Fe0B N5 C15 C14 -15.7(13) . . . . ?
Fe0B N5 C15 C16 166.3(9) . . . . ?
Fe0B N5 C19 C18 -165.9(9) . . . . ?
Fe0B N5 C19 C20 14.6(14) . . . . ?
Fe0B N10 C38 C39 -5.7(12) 2_656 . . . ?
Fe0B N10 C38 C36 173.1(7) 2_656 . . . ?
Fe0B N4 C14 C15 -8.2(12) . . . . ?
Fe0B N4 C14 C12 173.0(7) . . . . ?
Fe0B N6 C24 C23 178.0(10) . . . . ?
Fe0B N6 C20 C19 -3.0(13) . . . . ?
Fe0B N6 C20 C21 180.0(10) . . . . ?
Fe0B N12 C44 C43 -0.8(13) 2_656 . . . ?
Fe0B N12 C44 C45 179.7(11) 2_656 . . . ?
Fe0B N12 C48 C47 177.1(9) 2_656 . . . ?
N3 Fe0A N2 C10 -11.0(8) . . . . ?
N3 Fe0A N2 C6 178.5(8) . . . . ?
N3 N4 C14 C15 -179.5(10) . . . . ?
N3 N4 C14 C12 1.7(12) . . . . ?
N3 C11 C12 C14 4.5(13) . . . . ?
N3 C11 C12 C13 -176.0(11) . . . . ?
N3 C11 C10 N2 9.4(13) . . . . ?
N3 C11 C10 C9 -176.2(11) . . . . ?
N7 Fe0A N2 C10 74.7(8) . . . . ?
N7 Fe0A N2 C6 -95.8(8) . . . . ?
N7 C29 C30 N8 3.5(14) . . . . ?
N7 C29 C30 C31 -172.2(11) . . . . ?
N7 C29 C28 C27 5(2) . . . . ?
N7 C25 C26 C27 -1(2) . . . . ?
N11 C39 C40 C41 2(2) . . . . ?
N11 C43 C44 N12 -14.1(16) . . . . ?
N11 C43 C44 C45 165.4(13) . . . . ?
N11 C43 C42 C41 0(2) . . . . ?
N9 Fe0A N2 C10 -108.1(8) . . . . ?
N9 Fe0A N2 C6 81.5(8) . . . . ?
N9 N10 C38 C39 -177.5(10) . . . . ?
N9 N10 C38 C36 1.3(12) . . . . ?
N9 C35 C34 N8 11.9(14) . . . . ?
N9 C35 C34 C33 -173.4(11) . . . . ?
N9 C35 C36 C38 2.3(12) . . . . ?
N9 C35 C36 C37 -173.1(11) . . . . ?
N5 C15 C14 N4 16.0(15) . . . . ?
N5 C15 C14 C12 -165.6(12) . . . . ?
N5 C15 C16 C17 -0.4(19) . . . . ?
N5 C19 C18 C17 1.2(19) . . . . ?
N5 C19 C20 N6 -6.4(16) . . . . ?
N5 C19 C20 C21 170.6(11) . . . . ?
N2 C10 C9 C8 0.5(17) . . . . ?
N2 C6 C7 C8 -2.2(18) . . . . ?
N1 Fe0A N2 C10 170.6(9) . . . . ?
N1 Fe0A N2 C6 0.1(8) . . . . ?
N1 C1 C2 C3 -3(2) . . . . ?
N1 C5 C6 N2 8.4(15) . . . . ?
N1 C5 C6 C7 -167.6(11) . . . . ?
N1 C5 C4 C3 1(2) . . . . ?
N8 C34 C33 C32 0.2(17) . . . . ?
N8 C30 C31 C32 -2.2(17) . . . . ?
N10 N9 C35 C34 -177.7(9) . . . . ?
N10 N9 C35 C36 -1.6(11) . . . . ?
N10 C38 C39 N11 14.8(16) . . . . ?
N10 C38 C39 C40 -161.5(11) . . . . ?
N10 C38 C36 C35 -2.2(12) . . . . ?
N10 C38 C36 C37 173.1(11) . . . . ?
N4 N3 C11 C12 -3.7(12) . . . . ?
N4 N3 C11 C10 178.9(9) . . . . ?
N4 C14 C12 C11 -3.6(12) . . . . ?
N4 C14 C12 C13 176.8(11) . . . . ?
N6 C24 C23 C22 3(2) . . . . ?
N6 C20 C21 C22 0(2) . . . . ?
C11 N3 N4 Fe0B -166.6(8) . . . . ?
C11 N3 N4 C14 1.2(11) . . . . ?
C11 C10 C9 C8 -173.5(12) . . . . ?
N12 C44 C45 C46 5(2) . . . . ?
N12 C48 C47 C46 0(2) . . . . ?
C35 N9 N10 Fe0B -168.5(7) . . . 2_656 ?
C35 N9 N10 C38 0.2(10) . . . . ?
C35 C34 C33 C32 -174.2(12) . . . . ?
C15 N5 C19 C18 1.9(17) . . . . ?
C15 N5 C19 C20 -177.6(10) . . . . ?
C15 C14 C12 C11 177.8(12) . . . . ?
C15 C14 C12 C13 -2(2) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C14 C15 C16 C17 -178.1(12) . . . . ?
C34 N8 C30 C29 -171.1(10) . . . . ?
C34 N8 C30 C31 4.8(16) . . . . ?
C34 C35 C36 C38 177.3(12) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C34 C33 C32 C31 2.3(19) . . . . ?
C29 N7 C25 C26 3.1(18) . . . . ?
C29 C30 C31 C32 173.1(11) . . . . ?
C29 C28 C27 C26 -3(2) . . . . ?
C12 C11 C10 N2 -167.3(12) . . . . ?
C12 C11 C10 C9 7(2) . . . . ?
C1 N1 C5 C6 178.1(11) . . . . ?
C1 N1 C5 C4 -2.4(18) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C10 N2 C6 C5 -174.7(10) . . . . ?
C10 N2 C6 C7 1.6(17) . . . . ?
C10 C11 C12 C14 -178.8(12) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C9 C8 C7 -1.2(19) . . . . ?
C5 N1 C1 C2 3.6(19) . . . . ?
C5 C6 C7 C8 173.5(12) . . . . ?
C5 C4 C3 C2 -1(2) . . . . ?
C38 C39 C40 C41 178.0(13) . . . . ?
C39 N11 C43 C44 -173.5(11) . . . . ?
C39 N11 C43 C42 2.2(19) . . . . ?
C39 C38 C36 C35 176.3(13) . . . . ?
C39 C38 C36 C37 -8(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C19 N5 C15 C14 175.7(10) . . . . ?
C19 N5 C15 C16 -2.3(17) . . . . ?
C19 C18 C17 C16 -4(2) . . . . ?
C19 C20 C21 C22 -176.5(12) . . . . ?
C36 C35 C34 N8 -162.9(11) . . . . ?
C36 C35 C34 C33 12(2) . . . . ?
C36 C38 C39 N11 -163.6(13) . . . . ?
C36 C38 C39 C40 20(2) . . . . ?
C6 N2 C10 C11 174.3(9) . . . . ?
C6 N2 C10 C9 -0.8(16) . . . . ?
C6 C5 C4 C3 -179.3(12) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C30 N8 C34 C35 171.7(9) . . . . ?
C30 N8 C34 C33 -3.8(16) . . . . ?
C30 C29 C28 C27 -177.5(13) . . . . ?
C33 C32 C31 C30 -1.3(19) . . . . ?
C43 N11 C39 C38 -179.6(11) . . . . ?
C43 N11 C39 C40 -3.1(19) . . . . ?
C43 C44 C45 C46 -175.0(13) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C25 N7 C29 C30 177.3(10) . . . . ?
C25 N7 C29 C28 -5.2(17) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C28 C29 C30 N8 -173.9(12) . . . . ?
C28 C29 C30 C31 10(2) . . . . ?
C44 N12 C48 C47 3.6(19) . . . . ?
C44 C43 C42 C41 175.2(14) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C18 C19 C20 N6 174.1(11) . . . . ?
C18 C19 C20 C21 -9(2) . . . . ?
C16 C15 C14 N4 -166.1(11) . . . . ?
C16 C15 C14 C12 12(2) . . . . ?
C48 N12 C44 C43 173.5(11) . . . . ?
C48 N12 C44 C45 -6.0(19) . . . . ?
C48 C47 C46 C45 -2(2) . . . . ?
C24 N6 C20 C19 176.8(11) . . . . ?
C24 N6 C20 C21 -0.2(18) . . . . ?
C24 C23 C22 C21 -3(2) . . . . ?
C4 C5 C6 N2 -171.1(11) . . . . ?
C4 C5 C6 C7 13(2) . . . . ?
C20 N6 C24 C23 -2(2) . . . . ?
C20 C19 C18 C17 -179.4(12) . . . . ?
C23 C22 C21 C20 1(2) . . . . ?
C42 C43 C44 N12 170.4(12) . . . . ?
C42 C43 C44 C45 -10(2) . . . . ?
