#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:12:54 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711643.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_7711643
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 0.889
_diffrn_measured_fraction_theta_max 0.889
_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     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_number            4870
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.889
_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         0.461
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4870
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.1114
_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)+(0.1577P)²+31.5004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2725
_refine_ls_wR_factor_ref         0.2919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4112
_reflns_number_total             4870
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02638d2.cif
_cod_data_source_block           fe4_200ns
_cod_database_code               7711643
_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 0.46879(5) 0.42538(11) 0.83362(6) 0.0672(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37811(6) 0.43132(11) 0.64331(7) 0.0724(6) Uani 1 1 d . . . . .
N3 N 0.4505(3) 0.3276(6) 0.7687(4) 0.068(2) Uani 1 1 d . U . . .
N7 N 0.4104(3) 0.3663(6) 0.8356(4) 0.068(2) Uani 1 1 d . U . . .
N11 N 0.6509(3) 0.5815(7) 0.8583(4) 0.076(2) Uani 1 1 d . U . . .
N9 N 0.5119(3) 0.5264(6) 0.8210(3) 0.066(2) Uani 1 1 d . U . . .
N5 N 0.3592(3) 0.2835(7) 0.6009(4) 0.075(2) Uani 1 1 d . U . . .
N2 N 0.5117(3) 0.3114(6) 0.8744(4) 0.071(2) Uani 1 1 d . U . . .
N1 N 0.5040(3) 0.4848(7) 0.9132(4) 0.073(2) Uani 1 1 d . U . . .
N8 N 0.4218(3) 0.5372(7) 0.7990(4) 0.069(2) Uani 1 1 d . U . . .
N10 N 0.5615(3) 0.5331(6) 0.8403(3) 0.063(2) Uani 1 1 d . U . . .
N4 N 0.4158(3) 0.3248(6) 0.7130(4) 0.066(2) Uani 1 1 d . U . . .
N6 N 0.3385(4) 0.4585(7) 0.5442(4) 0.082(3) Uani 1 1 d . U . . .
C11 C 0.4664(4) 0.2290(8) 0.7871(4) 0.068(3) Uani 1 1 d . U . . .
N12 N 0.6953(3) 0.4106(8) 0.8556(4) 0.081(3) Uani 1 1 d . U . . .
F1 F 0.3513(3) -0.0019(9) 0.7879(4) 0.148(3) Uani 1 1 d . . . . .
C35 C 0.4915(4) 0.6245(8) 0.8102(4) 0.063(2) Uani 1 1 d . U . . .
F2 F 0.3185(4) 0.0795(8) 0.7045(4) 0.149(4) Uani 1 1 d . . . . .
F4 F 0.2736(3) 0.0689(7) 0.7447(5) 0.143(3) Uani 1 1 d . . . . .
C15 C 0.3724(4) 0.2002(9) 0.6357(5) 0.077(3) Uani 1 1 d . U . . .
C14 C 0.4083(4) 0.2216(8) 0.6946(5) 0.074(3) Uani 1 1 d . U . . .
C34 C 0.4390(4) 0.6300(8) 0.7913(5) 0.076(3) Uani 1 1 d . U . . .
C29 C 0.3677(4) 0.4276(8) 0.8102(5) 0.074(3) Uani 1 1 d . U . . .
C12 C 0.4392(4) 0.1579(8) 0.7425(5) 0.079(3) Uani 1 1 d . U . . .
C1 C 0.4982(5) 0.5796(9) 0.9291(5) 0.085(3) Uani 1 1 d . U . . .
H1 H 0.471505 0.621073 0.902737 0.102 Uiso 1 1 calc R . . . .
C10 C 0.5049(4) 0.2200(9) 0.8469(5) 0.076(3) Uani 1 1 d . U . . .
C5 C 0.5409(4) 0.4224(9) 0.9525(5) 0.081(3) Uani 1 1 d . U . . .
F3 F 0.2867(4) -0.0746(7) 0.7094(5) 0.148(4) Uani 1 1 d . . . . .
C38 C 0.5721(4) 0.6375(8) 0.8411(4) 0.074(3) Uani 1 1 d . U . . .
C39 C 0.6236(4) 0.6626(9) 0.8583(5) 0.083(3) Uani 1 1 d . U . . .
C19 C 0.3282(4) 0.2727(9) 0.5441(5) 0.078(3) Uani 1 1 d . U . . .
C36 C 0.5302(4) 0.6977(8) 0.8239(5) 0.075(3) Uani 1 1 d . U . . .
C6 C 0.5432(4) 0.3206(9) 0.9322(5) 0.074(3) Uani 1 1 d . U . . .
C30 C 0.3755(4) 0.5283(8) 0.7920(5) 0.075(3) Uani 1 1 d . U . . .
C9 C 0.5318(4) 0.1308(9) 0.8787(6) 0.085(3) Uani 1 1 d . U . . .
H9 H 0.528064 0.066994 0.860760 0.102 Uiso 1 1 calc R . . . .
C7 C 0.5708(4) 0.2349(10) 0.9650(6) 0.094(4) Uani 1 1 d . U . . .
H7 H 0.593177 0.241179 1.004379 0.112 Uiso 1 1 calc R . . . .
C33 C 0.4062(5) 0.7153(9) 0.7716(5) 0.084(3) Uani 1 1 d . U . . .
H33 H 0.417131 0.779274 0.765877 0.101 Uiso 1 1 calc R . . . .
C43 C 0.6996(4) 0.5938(9) 0.8742(5) 0.083(3) Uani 1 1 d . U . . .
C25 C 0.4065(4) 0.2722(9) 0.8560(5) 0.080(3) Uani 1 1 d . U . . .
H25 H 0.435020 0.229836 0.874062 0.096 Uiso 1 1 calc R . . . .
C28 C 0.3230(5) 0.3931(10) 0.8035(5) 0.089(3) Uani 1 1 d . U . . .
H28 H 0.294224 0.434548 0.784469 0.107 Uiso 1 1 calc R . . . .
C44 C 0.7224(4) 0.4995(10) 0.8653(5) 0.090(3) Uani 1 1 d . U . . .
C32 C 0.3583(5) 0.7047(9) 0.7606(5) 0.082(3) Uani 1 1 d . U . . .
H32 H 0.336215 0.761025 0.745853 0.099 Uiso 1 1 calc R . . . .
C31 C 0.3417(4) 0.6117(10) 0.7711(5) 0.085(3) Uani 1 1 d . U . . .
H31 H 0.309197 0.605145 0.764444 0.102 Uiso 1 1 calc R . . . .
C18 C 0.3084(5) 0.1771(10) 0.5194(6) 0.095(4) Uani 1 1 d . U . . .
H18 H 0.287627 0.169969 0.479850 0.115 Uiso 1 1 calc R . . . .
C16 C 0.3526(5) 0.0996(9) 0.6127(6) 0.092(4) Uani 1 1 d . U . . .
H16 H 0.361400 0.041155 0.636198 0.110 Uiso 1 1 calc R . . . .
C48 C 0.7109(5) 0.3251(10) 0.8423(5) 0.092(3) Uani 1 1 d . U . . .
H48 H 0.691716 0.264587 0.833880 0.110 Uiso 1 1 calc R . . . .
C24 C 0.3331(5) 0.5480(10) 0.5163(6) 0.095(4) Uani 1 1 d . U . . .
H24 H 0.345407 0.608490 0.538181 0.113 Uiso 1 1 calc R . . . .
C4 C 0.5736(5) 0.4563(11) 1.0085(5) 0.090(3) Uani 1 1 d . U . . .
H4 H 0.598896 0.412548 1.035257 0.108 Uiso 1 1 calc R . . . .
C2 C 0.5312(5) 0.6184(11) 0.9845(5) 0.092(3) Uani 1 1 d . U . . .
H2 H 0.527804 0.686312 0.994077 0.110 Uiso 1 1 calc R . . . .
C8 C 0.5642(5) 0.1418(10) 0.9380(6) 0.090(3) Uani 1 1 d . U . . .
H8 H 0.581747 0.083783 0.959719 0.108 Uiso 1 1 calc R . . . .
C20 C 0.3196(4) 0.3701(10) 0.5126(5) 0.085(3) Uani 1 1 d . U . . .
C3 C 0.5680(5) 0.5557(11) 1.0238(5) 0.095(4) Uani 1 1 d . U . . .
H3 H 0.589475 0.579378 1.061069 0.114 Uiso 1 1 calc R . . . .
C26 C 0.3624(5) 0.2361(10) 0.8513(6) 0.094(4) Uani 1 1 d . U . . .
H26 H 0.361211 0.171343 0.865865 0.113 Uiso 1 1 calc R . . . .
C13 C 0.4423(6) 0.0409(9) 0.7445(7) 0.113(5) Uani 1 1 d . U . . .
H13A H 0.474611 0.019687 0.776148 0.170 Uiso 1 1 calc GR . . . .
H13B H 0.438463 0.015425 0.709270 0.170 Uiso 1 1 calc GR . . . .
H13C H 0.415965 0.012938 0.749171 0.170 Uiso 1 1 calc GR . . . .
C37 C 0.5257(5) 0.8140(9) 0.8239(6) 0.104(4) Uani 1 1 d . U . . .
H37A H 0.490634 0.833254 0.803551 0.156 Uiso 1 1 calc GR . . . .
H37B H 0.541870 0.844655 0.805413 0.156 Uiso 1 1 calc GR . . . .
H37C H 0.541723 0.838650 0.862763 0.156 Uiso 1 1 calc GR . . . .
C27 C 0.3206(5) 0.2985(10) 0.8245(6) 0.097(4) Uani 1 1 d . U . . .
H27 H 0.290381 0.276280 0.820690 0.117 Uiso 1 1 calc R . . . .
C23 C 0.3103(5) 0.5574(10) 0.4572(5) 0.094(4) Uani 1 1 d . U . . .
H23 H 0.309165 0.620789 0.439963 0.112 Uiso 1 1 calc R . . . .
C47 C 0.7546(5) 0.3220(11) 0.8403(5) 0.096(4) Uani 1 1 d . U . . .
H47 H 0.764196 0.261391 0.829644 0.115 Uiso 1 1 calc R . . . .
C42 C 0.7230(5) 0.6919(11) 0.8923(6) 0.105(4) Uani 1 1 d . U . . .
H42 H 0.756521 0.701133 0.902642 0.126 Uiso 1 1 calc R . . . .
C22 C 0.2895(5) 0.4673(12) 0.4253(6) 0.101(4) Uani 1 1 d . U . . .
H22 H 0.272026 0.470416 0.385401 0.121 Uiso 1 1 calc R . . . .
C17 C 0.3205(5) 0.0925(10) 0.5553(6) 0.096(4) Uani 1 1 d . U . . .
H17 H 0.306122 0.028137 0.539543 0.115 Uiso 1 1 calc R . . . .
C40 C 0.6468(5) 0.7613(10) 0.8780(6) 0.099(4) Uani 1 1 d . U . . .
H40 H 0.628621 0.817626 0.879599 0.119 Uiso 1 1 calc R . . . .
C21 C 0.2943(5) 0.3746(12) 0.4518(5) 0.101(4) Uani 1 1 d . U . . .
H21 H 0.280971 0.314152 0.430122 0.121 Uiso 1 1 calc R . . . .
C45 C 0.7670(5) 0.4996(13) 0.8662(7) 0.116(5) Uani 1 1 d . U . . .
H45 H 0.785816 0.560718 0.874952 0.139 Uiso 1 1 calc R . . . .
C46 C 0.7838(5) 0.4113(12) 0.8546(7) 0.108(4) Uani 1 1 d . U . . .
H46 H 0.814538 0.410652 0.856105 0.130 Uiso 1 1 calc R . . . .
C41 C 0.6960(5) 0.7718(11) 0.8943(6) 0.106(4) Uani 1 1 d . U . . .
H41 H 0.711547 0.836353 0.907354 0.127 Uiso 1 1 calc R . . . .
B1 B 0.3089(6) 0.0170(14) 0.7361(8) 0.101(5) Uani 1 1 d . . . . .
C49 C 0.4291(8) -0.146(2) 0.9053(9) 0.148(5) Uani 1 1 d . U . . .
N13 N 0.4079(7) -0.2244(15) 0.9029(7) 0.159(5) Uani 1 1 d . U . . .
C50 C 0.4500(7) -0.0440(17) 0.9116(8) 0.159(6) Uani 1 1 d . U . . .
H50A H 0.426763 -0.001097 0.879900 0.239 Uiso 1 1 calc GR . . . .
H50B H 0.481302 -0.048948 0.912326 0.239 Uiso 1 1 calc GR . . . .
H50C H 0.456200 -0.013512 0.946855 0.239 Uiso 1 1 calc GR . . . .
F6 F 0.9150(15) 0.615(4) 0.9854(15) 0.177(13) Uani 0.30(2) 1 d D U P A 1
F7 F 0.8465(15) 0.702(4) 0.9468(14) 0.165(13) Uani 0.30(2) 1 d D U P A 1
F8 F 0.8569(14) 0.584(3) 1.0078(17) 0.177(14) Uani 0.30(2) 1 d D U P A 1
F5 F 0.9018(14) 0.727(3) 1.0365(13) 0.171(13) Uani 0.30(2) 1 d D U P A 1
B2 B 0.8807(12) 0.655(3) 0.9953(12) 0.171(12) Uani 0.30(2) 1 d D U P A 1
B3 B 0.8865(7) 0.6288(13) 0.9996(8) 0.158(9) Uani 0.70(2) 1 d D U P A 2
F12 F 0.9355(6) 0.6507(15) 1.0227(11) 0.215(10) Uani 0.70(2) 1 d D U P A 2
F9 F 0.8581(7) 0.7130(15) 0.9768(9) 0.186(8) Uani 0.70(2) 1 d D U P A 2
F10 F 0.8752(7) 0.5495(12) 0.9629(6) 0.177(8) Uani 0.70(2) 1 d D U P A 2
F11 F 0.8848(8) 0.5929(13) 1.0446(8) 0.176(7) Uani 0.70(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 99.3(3) . . ?
N3 Fe0A N1 160.5(3) . . ?
N7 Fe0A N3 86.6(3) . . ?
N7 Fe0A N9 160.6(3) . . ?
N7 Fe0A N1 96.1(3) . . ?
N2 Fe0A N3 79.9(4) . . ?
N2 Fe0A N7 93.4(3) . . ?
N2 Fe0A N9 105.8(3) . . ?
N2 Fe0A N1 80.6(4) . . ?
N2 Fe0A N8 172.2(4) . . ?
N1 Fe0A N9 84.5(3) . . ?
N8 Fe0A N3 104.0(3) . . ?
N8 Fe0A N7 80.2(4) . . ?
N8 Fe0A N9 80.5(4) . . ?
N8 Fe0A N1 95.5(4) . . ?
N11 Fe0B N5 143.3(3) 2_656 . ?
N11 Fe0B N10 76.3(3) 2_656 2_656 ?
N11 Fe0B N4 129.2(4) 2_656 . ?
N11 Fe0B N6 83.0(3) 2_656 . ?
N11 Fe0B N12 72.2(4) 2_656 2_656 ?
N5 Fe0B N6 71.1(3) . . ?
N5 Fe0B N12 84.9(3) . 2_656 ?
N10 Fe0B N5 128.3(3) 2_656 . ?
N10 Fe0B N6 91.5(3) 2_656 . ?
N10 Fe0B N12 146.5(3) 2_656 2_656 ?
N4 Fe0B N5 77.5(3) . . ?
N4 Fe0B N10 101.1(3) . 2_656 ?
N4 Fe0B N6 147.2(3) . . ?
N4 Fe0B N12 90.1(3) . 2_656 ?
N12 Fe0B N6 96.0(3) 2_656 . ?
N4 N3 Fe0A 136.0(6) . . ?
N4 N3 C11 108.7(8) . . ?
C11 N3 Fe0A 112.2(7) . . ?
C29 N7 Fe0A 114.8(7) . . ?
C25 N7 Fe0A 128.7(7) . . ?
C25 N7 C29 116.4(9) . . ?
C39 N11 Fe0B 116.5(8) . 2_656 ?
C39 N11 C43 120.7(10) . . ?
C43 N11 Fe0B 120.4(8) . 2_656 ?
N10 N9 Fe0A 134.3(6) . . ?
N10 N9 C35 109.3(8) . . ?
C35 N9 Fe0A 110.9(6) . . ?
C15 N5 Fe0B 115.1(7) . . ?
C19 N5 Fe0B 123.2(8) . . ?
C19 N5 C15 120.4(10) . . ?
C10 N2 Fe0A 119.0(8) . . ?
C10 N2 C6 122.0(9) . . ?
C6 N2 Fe0A 118.3(7) . . ?
C1 N1 Fe0A 127.5(8) . . ?
C1 N1 C5 118.8(10) . . ?
C5 N1 Fe0A 113.3(7) . . ?
C34 N8 Fe0A 118.3(7) . . ?
C30 N8 Fe0A 119.2(7) . . ?
C30 N8 C34 121.5(9) . . ?
N9 N10 Fe0B 138.1(6) . 2_656 ?
N9 N10 C38 106.5(8) . . ?
C38 N10 Fe0B 114.6(7) . 2_656 ?
N3 N4 Fe0B 138.2(6) . . ?
N3 N4 C14 108.7(8) . . ?
C14 N4 Fe0B 112.2(7) . . ?
C24 N6 Fe0B 128.2(8) . . ?
C24 N6 C20 118.1(11) . . ?
C20 N6 Fe0B 113.7(8) . . ?
N3 C11 C12 110.4(9) . . ?
N3 C11 C10 114.9(9) . . ?
C12 C11 C10 134.6(10) . . ?
C44 N12 Fe0B 114.6(8) . 2_656 ?
C48 N12 Fe0B 127.1(8) . 2_656 ?
C48 N12 C44 118.1(11) . . ?
N9 C35 C34 115.7(9) . . ?
N9 C35 C36 108.7(9) . . ?
C36 C35 C34 135.5(10) . . ?
N5 C15 C14 114.6(9) . . ?
N5 C15 C16 120.3(11) . . ?
C14 C15 C16 125.1(12) . . ?
N4 C14 C15 118.3(10) . . ?
N4 C14 C12 108.2(10) . . ?
C12 C14 C15 133.5(10) . . ?
N8 C34 C35 111.3(9) . . ?
N8 C34 C33 118.7(10) . . ?
C33 C34 C35 129.8(11) . . ?
N7 C29 C30 113.2(10) . . ?
C28 C29 N7 121.5(11) . . ?
C28 C29 C30 125.3(11) . . ?
C11 C12 C14 103.8(9) . . ?
C11 C12 C13 128.5(12) . . ?
C14 C12 C13 127.7(11) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(12) . . ?
C2 C1 H1 119.1 . . ?
N2 C10 C11 111.0(9) . . ?
N2 C10 C9 119.4(11) . . ?
C9 C10 C11 129.5(11) . . ?
N1 C5 C6 115.0(10) . . ?
N1 C5 C4 121.3(12) . . ?
C4 C5 C6 123.7(11) . . ?
N10 C38 C39 115.9(10) . . ?
C36 C38 N10 111.6(9) . . ?
C36 C38 C39 132.6(10) . . ?
N11 C39 C38 114.6(10) . . ?
N11 C39 C40 119.9(11) . . ?
C40 C39 C38 125.3(12) . . ?
N5 C19 C18 121.7(12) . . ?
N5 C19 C20 113.2(10) . . ?
C18 C19 C20 125.1(11) . . ?
C35 C36 C37 126.5(11) . . ?
C38 C36 C35 103.9(9) . . ?
C38 C36 C37 129.4(11) . . ?
N2 C6 C5 112.1(9) . . ?
N2 C6 C7 120.4(11) . . ?
C7 C6 C5 127.3(12) . . ?
N8 C30 C29 112.4(9) . . ?
N8 C30 C31 120.7(11) . . ?
C31 C30 C29 126.9(11) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.8(11) . . ?
C8 C9 H9 121.1 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(12) . . ?
C8 C7 H7 120.8 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.9(12) . . ?
C32 C33 H33 120.1 . . ?
N11 C43 C44 113.6(10) . . ?
N11 C43 C42 120.4(12) . . ?
C42 C43 C44 125.7(11) . . ?
N7 C25 H25 118.2 . . ?
N7 C25 C26 123.5(11) . . ?
C26 C25 H25 118.2 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.3(12) . . ?
C27 C28 H28 119.9 . . ?
N12 C44 C43 114.6(11) . . ?
N12 C44 C45 121.5(13) . . ?
C45 C44 C43 123.9(13) . . ?
C33 C32 H32 119.3 . . ?
C33 C32 C31 121.3(11) . . ?
C31 C32 H32 119.3 . . ?
C30 C31 H31 121.2 . . ?
C32 C31 C30 117.7(11) . . ?
C32 C31 H31 121.2 . . ?
C19 C18 H18 121.1 . . ?
C17 C18 C19 117.8(12) . . ?
C17 C18 H18 121.1 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.4(12) . . ?
C17 C16 H16 121.3 . . ?
N12 C48 H48 118.7 . . ?
N12 C48 C47 122.7(12) . . ?
C47 C48 H48 118.7 . . ?
N6 C24 H24 117.6 . . ?
N6 C24 C23 124.9(12) . . ?
C23 C24 H24 117.6 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(12) . . ?
C3 C4 H4 120.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(12) . . ?
C3 C2 H2 120.5 . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.0(11) . . ?
C7 C8 H8 119.0 . . ?
N6 C20 C19 117.0(11) . . ?
N6 C20 C21 120.1(12) . . ?
C21 C20 C19 122.9(12) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.9(12) . . ?
C2 C3 H3 120.1 . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.0(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 120.2(12) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C24 C23 H23 121.8 . . ?
C24 C23 C22 116.5(13) . . ?
C22 C23 H23 121.8 . . ?
C48 C47 H47 120.8 . . ?
C46 C47 C48 118.4(13) . . ?
C46 C47 H47 120.8 . . ?
C43 C42 H42 120.7 . . ?
C41 C42 C43 118.5(12) . . ?
C41 C42 H42 120.7 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(12) . . ?
C21 C22 H22 119.7 . . ?
C18 C17 H17 118.8 . . ?
C16 C17 C18 122.3(12) . . ?
C16 C17 H17 118.8 . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.4(13) . . ?
C41 C40 H40 120.8 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(13) . . ?
C22 C21 H21 120.1 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(14) . . ?
C46 C45 H45 119.9 . . ?
C47 C46 H46 120.5 . . ?
C45 C46 C47 119.0(13) . . ?
C45 C46 H46 120.5 . . ?
C42 C41 C40 122.0(12) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
F1 B1 F4 109.1(16) . . ?
F1 B1 F3 110.2(14) . . ?
F2 B1 F1 111.2(13) . . ?
F2 B1 F4 106.5(14) . . ?
F2 B1 F3 113.3(16) . . ?
F3 B1 F4 106.2(12) . . ?
N13 C49 C50 171(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 106(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 113(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 107.6(16) . . ?
F12 B3 F11 102.5(17) . . ?
F9 B3 F12 111.3(16) . . ?
F9 B3 F10 114.6(18) . . ?
F9 B3 F11 112.3(17) . . ?
F11 B3 F10 107.7(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 1.995(8) . ?
Fe0A N7 1.986(8) . ?
Fe0A N9 2.012(8) . ?
Fe0A N2 1.897(8) . ?
Fe0A N1 2.003(9) . ?
Fe0A N8 1.906(8) . ?
Fe0B N11 2.115(9) 2_656 ?
Fe0B N5 2.137(8) . ?
Fe0B N10 2.129(8) 2_656 ?
Fe0B N4 2.128(8) . ?
Fe0B N6 2.341(9) . ?
Fe0B N12 2.302(10) 2_656 ?
N3 N4 1.329(12) . ?
N3 C11 1.354(12) . ?
N7 C29 1.376(13) . ?
N7 C25 1.360(14) . ?
N11 C39 1.340(15) . ?
N11 C43 1.345(15) . ?
N9 N10 1.343(11) . ?
N9 C35 1.368(12) . ?
N5 C15 1.344(14) . ?
N5 C19 1.339(14) . ?
N2 C10 1.347(14) . ?
N2 C6 1.360(14) . ?
N1 C1 1.334(14) . ?
N1 C5 1.350(13) . ?
N8 C34 1.364(14) . ?
N8 C30 1.349(14) . ?
N10 C38 1.376(13) . ?
N4 C14 1.391(13) . ?
N6 C24 1.338(15) . ?
N6 C20 1.359(14) . ?
C11 C12 1.397(15) . ?
C11 C10 1.441(15) . ?
N12 C44 1.358(15) . ?
N12 C48 1.324(15) . ?
F1 B1 1.361(17) . ?
C35 C34 1.428(15) . ?
C35 C36 1.411(14) . ?
F2 B1 1.320(18) . ?
F4 B1 1.40(2) . ?
C15 C14 1.426(15) . ?
C15 C16 1.427(15) . ?
C14 C12 1.410(16) . ?
C34 C33 1.396(15) . ?
C29 C30 1.448(16) . ?
C29 C28 1.373(16) . ?
C12 C13 1.502(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.404(16) . ?
C10 C9 1.415(15) . ?
C5 C6 1.434(16) . ?
C5 C4 1.391(17) . ?
F3 B1 1.363(18) . ?
C38 C39 1.446(16) . ?
C38 C36 1.365(15) . ?
C39 C40 1.416(16) . ?
C19 C18 1.379(16) . ?
C19 C20 1.459(17) . ?
C36 C37 1.498(15) . ?
C6 C7 1.394(15) . ?
C30 C31 1.394(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.398(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.360(18) . ?
C33 H33 0.9300 . ?
C33 C32 1.360(16) . ?
C43 C44 1.483(17) . ?
C43 C42 1.407(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.360(17) . ?
C44 C45 1.369(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(17) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.376(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.350(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.384(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.350(17) . ?
C8 H8 0.9300 . ?
C20 C21 1.419(17) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.366(17) . ?
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 1.388(17) . ?
C47 H47 0.9300 . ?
C47 C46 1.384(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.343(18) . ?
C22 H22 0.9300 . ?
C22 C21 1.359(19) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.354(18) . ?
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(2) . ?
C49 C50 1.43(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.33(2) . ?
F7 B2 1.33(3) . ?
F8 B2 1.33(3) . ?
F5 B2 1.33(2) . ?
B3 F12 1.335(16) . ?
B3 F9 1.325(15) . ?
B3 F10 1.340(15) . ?
B3 F11 1.336(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 35.8(16) . . . . ?
Fe0A N3 N4 C14 -156.5(8) . . . . ?
Fe0A N3 C11 C12 159.8(7) . . . . ?
Fe0A N3 C11 C10 -17.8(11) . . . . ?
Fe0A N7 C29 C30 -5.7(12) . . . . ?
Fe0A N7 C29 C28 173.9(9) . . . . ?
Fe0A N7 C25 C26 -175.1(9) . . . . ?
Fe0A N9 N10 Fe0B 40.6(14) . . . 2_656 ?
Fe0A N9 N10 C38 -151.0(8) . . . . ?
Fe0A N9 C35 C34 -19.9(10) . . . . ?
Fe0A N9 C35 C36 157.2(7) . . . . ?
Fe0A N2 C10 C11 4.5(12) . . . . ?
Fe0A N2 C10 C9 -171.3(7) . . . . ?
Fe0A N2 C6 C5 -4.5(12) . . . . ?
Fe0A N2 C6 C7 172.1(8) . . . . ?
Fe0A N1 C1 C2 -168.8(9) . . . . ?
Fe0A N1 C5 C6 -8.6(12) . . . . ?
Fe0A N1 C5 C4 171.9(9) . . . . ?
Fe0A N8 C34 C35 1.7(12) . . . . ?
Fe0A N8 C34 C33 -173.5(8) . . . . ?
Fe0A N8 C30 C29 -3.1(12) . . . . ?
Fe0A N8 C30 C31 174.8(8) . . . . ?
Fe0B N11 C39 C38 -16.6(13) 2_656 . . . ?
Fe0B N11 C39 C40 159.2(9) 2_656 . . . ?
Fe0B N11 C43 C44 25.0(14) 2_656 . . . ?
Fe0B N11 C43 C42 -160.4(9) 2_656 . . . ?
Fe0B N5 C15 C14 -16.4(12) . . . . ?
Fe0B N5 C15 C16 166.5(9) . . . . ?
Fe0B N5 C19 C18 -166.3(9) . . . . ?
Fe0B N5 C19 C20 15.7(13) . . . . ?
Fe0B N10 C38 C39 -5.9(12) 2_656 . . . ?
Fe0B N10 C38 C36 173.0(7) 2_656 . . . ?
Fe0B N4 C14 C15 -8.8(12) . . . . ?
Fe0B N4 C14 C12 173.2(7) . . . . ?
Fe0B N6 C24 C23 178.0(10) . . . . ?
Fe0B N6 C20 C19 -2.4(13) . . . . ?
Fe0B N6 C20 C21 179.6(9) . . . . ?
Fe0B N12 C44 C43 -0.5(13) 2_656 . . . ?
Fe0B N12 C44 C45 179.7(10) 2_656 . . . ?
Fe0B N12 C48 C47 176.8(8) 2_656 . . . ?
N3 Fe0A N2 C10 -11.1(8) . . . . ?
N3 Fe0A N2 C6 178.4(8) . . . . ?
N3 N4 C14 C15 -180.0(9) . . . . ?
N3 N4 C14 C12 2.0(12) . . . . ?
N3 C11 C12 C14 4.4(12) . . . . ?
N3 C11 C12 C13 -176.5(11) . . . . ?
N3 C11 C10 N2 9.3(13) . . . . ?
N3 C11 C10 C9 -175.5(10) . . . . ?
N7 Fe0A N2 C10 74.9(8) . . . . ?
N7 Fe0A N2 C6 -95.7(8) . . . . ?
N7 C29 C30 N8 5.6(14) . . . . ?
N7 C29 C30 C31 -172.1(10) . . . . ?
N7 C29 C28 C27 3.2(19) . . . . ?
N7 C25 C26 C27 0.2(19) . . . . ?
N11 C39 C40 C41 2.5(19) . . . . ?
N11 C43 C44 N12 -14.7(16) . . . . ?
N11 C43 C44 C45 165.1(12) . . . . ?
N11 C43 C42 C41 1(2) . . . . ?
N9 Fe0A N2 C10 -108.0(8) . . . . ?
N9 Fe0A N2 C6 81.5(8) . . . . ?
N9 N10 C38 C39 -177.4(9) . . . . ?
N9 N10 C38 C36 1.5(12) . . . . ?
N9 C35 C34 N8 12.6(13) . . . . ?
N9 C35 C34 C33 -173.0(10) . . . . ?
N9 C35 C36 C38 1.5(11) . . . . ?
N9 C35 C36 C37 -173.7(11) . . . . ?
N5 C15 C14 N4 17.0(15) . . . . ?
N5 C15 C14 C12 -165.7(11) . . . . ?
N5 C15 C16 C17 -0.2(18) . . . . ?
N5 C19 C18 C17 1.7(19) . . . . ?
N5 C19 C20 N6 -7.5(15) . . . . ?
N5 C19 C20 C21 170.4(10) . . . . ?
N2 C10 C9 C8 0.7(16) . . . . ?
N2 C6 C7 C8 -2.1(17) . . . . ?
N1 Fe0A N2 C10 170.5(8) . . . . ?
N1 Fe0A N2 C6 0.0(7) . . . . ?
N1 C1 C2 C3 -4.1(19) . . . . ?
N1 C5 C6 N2 8.5(14) . . . . ?
N1 C5 C6 C7 -167.7(11) . . . . ?
N1 C5 C4 C3 0.0(19) . . . . ?
N8 C34 C33 C32 0.2(17) . . . . ?
N8 C30 C31 C32 -3.0(16) . . . . ?
N10 N9 C35 C34 -177.8(9) . . . . ?
N10 N9 C35 C36 -0.7(10) . . . . ?
N10 C38 C39 N11 14.7(15) . . . . ?
N10 C38 C39 C40 -160.8(11) . . . . ?
N10 C38 C36 C35 -1.8(12) . . . . ?
N10 C38 C36 C37 173.2(11) . . . . ?
N4 N3 C11 C12 -3.3(12) . . . . ?
N4 N3 C11 C10 179.1(9) . . . . ?
N4 C14 C12 C11 -3.8(12) . . . . ?
N4 C14 C12 C13 177.1(11) . . . . ?
N6 C24 C23 C22 4(2) . . . . ?
N6 C20 C21 C22 1(2) . . . . ?
C11 N3 N4 Fe0B -167.0(8) . . . . ?
C11 N3 N4 C14 0.8(11) . . . . ?
C11 C10 C9 C8 -174.2(11) . . . . ?
N12 C44 C45 C46 3(2) . . . . ?
N12 C48 C47 C46 2(2) . . . . ?
C35 N9 N10 Fe0B -168.9(7) . . . 2_656 ?
C35 N9 N10 C38 -0.5(10) . . . . ?
C35 C34 C33 C32 -173.9(12) . . . . ?
C15 N5 C19 C18 0.5(17) . . . . ?
C15 N5 C19 C20 -177.6(10) . . . . ?
C15 C14 C12 C11 178.6(12) . . . . ?
C15 C14 C12 C13 0(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C14 C15 C16 C17 -177.0(12) . . . . ?
C34 N8 C30 C29 -171.6(9) . . . . ?
C34 N8 C30 C31 6.2(16) . . . . ?
C34 C35 C36 C38 177.8(12) . . . . ?
C34 C35 C36 C37 3(2) . . . . ?
C34 C33 C32 C31 2.9(18) . . . . ?
C29 N7 C25 C26 1.3(17) . . . . ?
C29 C30 C31 C32 174.5(11) . . . . ?
C29 C28 C27 C26 -2(2) . . . . ?
C12 C11 C10 N2 -167.5(11) . . . . ?
C12 C11 C10 C9 8(2) . . . . ?
C1 N1 C5 C6 177.6(10) . . . . ?
C1 N1 C5 C4 -1.9(17) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C10 N2 C6 C5 -174.7(9) . . . . ?
C10 N2 C6 C7 1.8(16) . . . . ?
C10 C11 C12 C14 -178.7(12) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C10 C9 C8 C7 -1.1(19) . . . . ?
C5 N1 C1 C2 4.0(18) . . . . ?
C5 C6 C7 C8 173.9(12) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C38 C39 C40 C41 177.9(12) . . . . ?
C39 N11 C43 C44 -173.2(10) . . . . ?
C39 N11 C43 C42 1.3(18) . . . . ?
C39 C38 C36 C35 176.8(12) . . . . ?
C39 C38 C36 C37 -8(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C19 N5 C15 C14 175.8(9) . . . . ?
C19 N5 C15 C16 -1.3(16) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C19 C20 C21 C22 -177.2(12) . . . . ?
C36 C35 C34 N8 -163.6(11) . . . . ?
C36 C35 C34 C33 11(2) . . . . ?
C36 C38 C39 N11 -163.8(12) . . . . ?
C36 C38 C39 C40 21(2) . . . . ?
C6 N2 C10 C11 174.7(9) . . . . ?
C6 N2 C10 C9 -1.2(16) . . . . ?
C6 C5 C4 C3 -179.5(12) . . . . ?
C6 C7 C8 C9 1.7(19) . . . . ?
C30 N8 C34 C35 170.4(9) . . . . ?
C30 N8 C34 C33 -4.8(16) . . . . ?
C30 C29 C28 C27 -177.2(11) . . . . ?
C33 C32 C31 C30 -1.5(18) . . . . ?
C43 N11 C39 C38 -179.0(10) . . . . ?
C43 N11 C39 C40 -3.2(18) . . . . ?
C43 C44 C45 C46 -176.4(13) . . . . ?
C43 C42 C41 C40 -2(2) . . . . ?
C25 N7 C29 C30 177.4(9) . . . . ?
C25 N7 C29 C28 -3.0(16) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C28 C29 C30 N8 -174.0(11) . . . . ?
C28 C29 C30 C31 8.3(19) . . . . ?
C44 N12 C48 C47 2.9(18) . . . . ?
C44 C43 C42 C41 175.1(14) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C18 C19 C20 N6 174.5(11) . . . . ?
C18 C19 C20 C21 -8(2) . . . . ?
C16 C15 C14 N4 -166.1(11) . . . . ?
C16 C15 C14 C12 11(2) . . . . ?
C48 N12 C44 C43 174.2(11) . . . . ?
C48 N12 C44 C45 -5.6(18) . . . . ?
C48 C47 C46 C45 -4(2) . . . . ?
C24 N6 C20 C19 177.1(11) . . . . ?
C24 N6 C20 C21 -0.9(18) . . . . ?
C24 C23 C22 C21 -4(2) . . . . ?
C4 C5 C6 N2 -171.9(11) . . . . ?
C4 C5 C6 C7 12(2) . . . . ?
C20 N6 C24 C23 -1(2) . . . . ?
C20 C19 C18 C17 179.6(12) . . . . ?
C23 C22 C21 C20 2(2) . . . . ?
C42 C43 C44 N12 171.1(12) . . . . ?
C42 C43 C44 C45 -9(2) . . . . ?
