#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:12:54 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711639.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_7711639
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 0.860
_diffrn_measured_fraction_theta_max 0.860
_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     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.860
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_number            4689
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.452
_diffrn_reflns_theta_max         25.452
_diffrn_reflns_theta_min         1.791
_diffrn_source                   'undulator radiation'
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'Wavelength normalisation made by Precognition software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.496
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.433
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.1347
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3406
_refine_ls_wR_factor_ref         0.3668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3530
_reflns_number_total             4689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02638d2.cif
_cod_data_source_block           fe4_800ps
_cod_database_code               7711639
_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 0.46875(7) 0.42559(15) 0.83369(9) 0.0938(8) Uani 1 1 d . . . . .
Fe0B Fe 0.37818(8) 0.43118(16) 0.64330(9) 0.0992(8) Uani 1 1 d . . . . .
N3 N 0.4503(4) 0.3273(9) 0.7688(5) 0.095(3) Uani 1 1 d . U . . .
N7 N 0.4106(4) 0.3675(10) 0.8357(5) 0.096(3) Uani 1 1 d . U . . .
N11 N 0.6515(4) 0.5817(10) 0.8582(5) 0.102(3) Uani 1 1 d . U . . .
N9 N 0.5116(4) 0.5257(9) 0.8206(5) 0.094(3) Uani 1 1 d . U . . .
N5 N 0.3599(4) 0.2840(10) 0.6016(6) 0.100(3) Uani 1 1 d . U . . .
N2 N 0.5118(4) 0.3118(9) 0.8754(5) 0.095(3) Uani 1 1 d . U . . .
N1 N 0.5041(4) 0.4849(10) 0.9126(5) 0.100(3) Uani 1 1 d . U . . .
N8 N 0.4217(4) 0.5369(9) 0.7990(5) 0.092(3) Uani 1 1 d . U . . .
N10 N 0.5618(4) 0.5326(8) 0.8401(5) 0.088(3) Uani 1 1 d . U . . .
N4 N 0.4160(4) 0.3247(8) 0.7129(5) 0.085(3) Uani 1 1 d . U . . .
N6 N 0.3384(5) 0.4576(10) 0.5442(5) 0.103(3) Uani 1 1 d . U . . .
C11 C 0.4656(6) 0.2274(11) 0.7865(7) 0.094(4) Uani 1 1 d . U . . .
N12 N 0.6949(5) 0.4091(11) 0.8560(5) 0.110(4) Uani 1 1 d . U . . .
F1 F 0.3507(5) -0.0032(12) 0.7882(5) 0.180(5) Uani 1 1 d . . . . .
C35 C 0.4922(6) 0.6240(11) 0.8103(5) 0.091(4) Uani 1 1 d . U . . .
F2 F 0.3193(4) 0.0776(10) 0.7050(5) 0.171(5) Uani 1 1 d . . . . .
F4 F 0.2728(5) 0.0687(9) 0.7443(7) 0.179(5) Uani 1 1 d . . . . .
C15 C 0.3721(6) 0.2007(12) 0.6357(8) 0.105(4) Uani 1 1 d . U . . .
C14 C 0.4087(6) 0.2221(11) 0.6952(7) 0.100(4) Uani 1 1 d . U . . .
C34 C 0.4387(6) 0.6281(12) 0.7920(7) 0.106(4) Uani 1 1 d . U . . .
C29 C 0.3675(5) 0.4263(12) 0.8102(7) 0.097(4) Uani 1 1 d . U . . .
C12 C 0.4385(6) 0.1569(11) 0.7422(8) 0.101(4) Uani 1 1 d . U . . .
C1 C 0.4977(6) 0.5822(13) 0.9294(7) 0.112(5) Uani 1 1 d . U . . .
H1 H 0.470597 0.623811 0.903886 0.135 Uiso 1 1 calc R . . . .
C10 C 0.5046(6) 0.2210(12) 0.8471(8) 0.103(4) Uani 1 1 d . U . . .
C5 C 0.5410(6) 0.4229(13) 0.9535(7) 0.105(4) Uani 1 1 d . U . . .
F3 F 0.2863(5) -0.0749(10) 0.7096(6) 0.179(5) Uani 1 1 d . . . . .
C38 C 0.5719(6) 0.6366(11) 0.8398(6) 0.101(4) Uani 1 1 d . U . . .
C39 C 0.6234(6) 0.6644(14) 0.8598(7) 0.117(5) Uani 1 1 d . U . . .
C19 C 0.3293(6) 0.2725(13) 0.5436(7) 0.106(4) Uani 1 1 d . U . . .
C36 C 0.5300(6) 0.6976(11) 0.8232(6) 0.097(4) Uani 1 1 d . U . . .
C6 C 0.5432(5) 0.3209(12) 0.9332(6) 0.094(4) Uani 1 1 d . U . . .
C30 C 0.3757(6) 0.5285(12) 0.7924(7) 0.105(4) Uani 1 1 d . U . . .
C9 C 0.5313(6) 0.1316(12) 0.8787(8) 0.111(4) Uani 1 1 d . U . . .
H9 H 0.527189 0.068016 0.860326 0.133 Uiso 1 1 calc R . . . .
C7 C 0.5706(6) 0.2329(13) 0.9657(8) 0.112(4) Uani 1 1 d . U . . .
H7 H 0.592661 0.237618 1.005196 0.135 Uiso 1 1 calc R . . . .
C33 C 0.4057(6) 0.7148(12) 0.7715(7) 0.115(5) Uani 1 1 d . U . . .
H33 H 0.416566 0.778235 0.765217 0.138 Uiso 1 1 calc R . . . .
C43 C 0.6996(6) 0.5926(13) 0.8745(7) 0.109(4) Uani 1 1 d . U . . .
C25 C 0.4070(6) 0.2743(13) 0.8555(7) 0.107(4) Uani 1 1 d . U . . .
H25 H 0.435592 0.231941 0.873302 0.128 Uiso 1 1 calc R . . . .
C28 C 0.3229(6) 0.3951(13) 0.8045(7) 0.115(5) Uani 1 1 d . U . . .
H28 H 0.294480 0.437718 0.786753 0.138 Uiso 1 1 calc R . . . .
C44 C 0.7224(6) 0.4979(14) 0.8637(7) 0.117(5) Uani 1 1 d . U . . .
C32 C 0.3585(7) 0.7044(14) 0.7613(7) 0.112(4) Uani 1 1 d . U . . .
H32 H 0.336702 0.761230 0.746625 0.134 Uiso 1 1 calc R . . . .
C31 C 0.3407(6) 0.6122(14) 0.7717(7) 0.115(5) Uani 1 1 d . U . . .
H31 H 0.308288 0.605999 0.765405 0.138 Uiso 1 1 calc R . . . .
C18 C 0.3077(6) 0.1768(14) 0.5178(8) 0.124(5) Uani 1 1 d . U . . .
H18 H 0.286524 0.169642 0.478230 0.149 Uiso 1 1 calc R . . . .
C16 C 0.3526(6) 0.0992(13) 0.6127(8) 0.121(5) Uani 1 1 d . U . . .
H16 H 0.361973 0.040603 0.636162 0.145 Uiso 1 1 calc R . . . .
C48 C 0.7104(6) 0.3240(13) 0.8421(7) 0.115(5) Uani 1 1 d . U . . .
H48 H 0.691227 0.263426 0.832815 0.138 Uiso 1 1 calc R . . . .
C24 C 0.3324(7) 0.5480(14) 0.5164(8) 0.121(5) Uani 1 1 d . U . . .
H24 H 0.343150 0.608730 0.538211 0.145 Uiso 1 1 calc R . . . .
C4 C 0.5733(6) 0.4556(15) 1.0090(7) 0.117(5) Uani 1 1 d . U . . .
H4 H 0.597585 0.410854 1.036248 0.140 Uiso 1 1 calc R . . . .
C2 C 0.5310(7) 0.6175(16) 0.9834(8) 0.125(5) Uani 1 1 d . U . . .
H2 H 0.527720 0.685250 0.993190 0.150 Uiso 1 1 calc R . . . .
C8 C 0.5636(6) 0.1402(13) 0.9373(8) 0.113(5) Uani 1 1 d . U . . .
H8 H 0.581102 0.081444 0.958216 0.136 Uiso 1 1 calc R . . . .
C20 C 0.3186(5) 0.3696(14) 0.5123(7) 0.104(4) Uani 1 1 d . U . . .
C3 C 0.5687(7) 0.5567(15) 1.0233(8) 0.126(5) Uani 1 1 d . U . . .
H3 H 0.591288 0.582662 1.059727 0.151 Uiso 1 1 calc R . . . .
C26 C 0.3625(6) 0.2375(14) 0.8508(7) 0.117(5) Uani 1 1 d . U . . .
H26 H 0.361431 0.171777 0.864571 0.141 Uiso 1 1 calc R . . . .
C13 C 0.4408(6) 0.0403(11) 0.7436(8) 0.122(5) Uani 1 1 d . U . . .
H13A H 0.474164 0.018120 0.772538 0.183 Uiso 1 1 calc GR . . . .
H13B H 0.433127 0.014531 0.706844 0.183 Uiso 1 1 calc GR . . . .
H13C H 0.416673 0.013374 0.752369 0.183 Uiso 1 1 calc GR . . . .
C37 C 0.5257(7) 0.8151(11) 0.8233(7) 0.119(5) Uani 1 1 d . U . . .
H37A H 0.490710 0.834718 0.802324 0.178 Uiso 1 1 calc GR . . . .
H37B H 0.542538 0.845544 0.805514 0.178 Uiso 1 1 calc GR . . . .
H37C H 0.541217 0.839570 0.862156 0.178 Uiso 1 1 calc GR . . . .
C27 C 0.3212(7) 0.2989(14) 0.8258(8) 0.125(5) Uani 1 1 d . U . . .
H27 H 0.291455 0.276189 0.822977 0.150 Uiso 1 1 calc R . . . .
C23 C 0.3107(7) 0.5579(15) 0.4557(8) 0.121(5) Uani 1 1 d . U . . .
H23 H 0.311192 0.620273 0.438651 0.145 Uiso 1 1 calc R . . . .
C47 C 0.7544(6) 0.3234(15) 0.8410(7) 0.126(5) Uani 1 1 d . U . . .
H47 H 0.763721 0.262123 0.830578 0.151 Uiso 1 1 calc R . . . .
C42 C 0.7221(7) 0.6932(14) 0.8921(9) 0.139(6) Uani 1 1 d . U . . .
H42 H 0.755477 0.703043 0.902136 0.166 Uiso 1 1 calc R . . . .
C22 C 0.2891(7) 0.4685(16) 0.4244(8) 0.136(6) Uani 1 1 d . U . . .
H22 H 0.270421 0.471427 0.384520 0.163 Uiso 1 1 calc R . . . .
C17 C 0.3204(7) 0.0923(15) 0.5557(9) 0.125(5) Uani 1 1 d . U . . .
H17 H 0.305553 0.028019 0.540471 0.150 Uiso 1 1 calc R . . . .
C40 C 0.6459(7) 0.7630(15) 0.8782(8) 0.139(6) Uani 1 1 d . U . . .
H40 H 0.627641 0.819549 0.879552 0.167 Uiso 1 1 calc R . . . .
C21 C 0.2947(7) 0.3789(17) 0.4508(7) 0.125(5) Uani 1 1 d . U . . .
H21 H 0.282617 0.318681 0.428710 0.151 Uiso 1 1 calc R . . . .
C45 C 0.7676(7) 0.4965(17) 0.8675(9) 0.144(6) Uani 1 1 d . U . . .
H45 H 0.787533 0.556262 0.879032 0.173 Uiso 1 1 calc R . . . .
C46 C 0.7846(7) 0.4080(17) 0.8544(9) 0.136(6) Uani 1 1 d . U . . .
H46 H 0.814820 0.406359 0.854738 0.163 Uiso 1 1 calc R . . . .
C41 C 0.6958(7) 0.7731(15) 0.8943(9) 0.135(6) Uani 1 1 d . U . . .
H41 H 0.711550 0.837556 0.907103 0.162 Uiso 1 1 calc R . . . .
B1 B 0.3094(8) 0.016(2) 0.7391(12) 0.136(8) Uani 1 1 d . . . . .
C49 C 0.4284(12) -0.149(3) 0.9060(13) 0.183(7) Uani 1 1 d . U . . .
N13 N 0.4087(9) -0.223(2) 0.9027(10) 0.189(7) Uani 1 1 d . U . . .
C50 C 0.4504(10) -0.044(2) 0.9111(11) 0.186(8) Uani 1 1 d . U . . .
H50A H 0.423700 0.006204 0.892410 0.279 Uiso 1 1 calc GR . . . .
H50B H 0.470180 -0.044465 0.893311 0.279 Uiso 1 1 calc GR . . . .
H50C H 0.471531 -0.026364 0.950966 0.279 Uiso 1 1 calc GR . . . .
F6 F 0.917(2) 0.608(4) 0.985(2) 0.191(17) Uani 0.28(3) 1 d D U P A 1
F7 F 0.8453(18) 0.702(4) 0.943(2) 0.181(17) Uani 0.28(3) 1 d D U P A 1
F8 F 0.8553(19) 0.576(4) 1.005(2) 0.189(18) Uani 0.28(3) 1 d D U P A 1
F5 F 0.9029(19) 0.725(4) 1.0369(19) 0.188(18) Uani 0.28(3) 1 d D U P A 1
B2 B 0.8806(14) 0.651(3) 0.9930(15) 0.187(17) Uani 0.28(3) 1 d D U P A 1
B3 B 0.8868(9) 0.6274(17) 0.9997(11) 0.222(11) Uani 0.72(3) 1 d D U P A 2
F12 F 0.9355(9) 0.652(2) 1.0243(13) 0.255(13) Uani 0.72(3) 1 d D U P A 2
F9 F 0.8588(9) 0.712(2) 0.9770(11) 0.223(10) Uani 0.72(3) 1 d D U P A 2
F10 F 0.8762(9) 0.5487(16) 0.9635(9) 0.210(11) Uani 0.72(3) 1 d D U P A 2
F11 F 0.8838(11) 0.5941(17) 1.0440(11) 0.211(10) Uani 0.72(3) 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 99.0(5) . . ?
N7 Fe0A N3 86.7(5) . . ?
N7 Fe0A N9 160.5(5) . . ?
N7 Fe0A N1 96.4(5) . . ?
N2 Fe0A N3 80.4(5) . . ?
N2 Fe0A N7 93.5(5) . . ?
N2 Fe0A N9 105.8(5) . . ?
N2 Fe0A N1 80.0(5) . . ?
N1 Fe0A N3 160.3(5) . . ?
N1 Fe0A N9 84.5(5) . . ?
N8 Fe0A N3 104.0(5) . . ?
N8 Fe0A N7 79.8(5) . . ?
N8 Fe0A N9 80.7(5) . . ?
N8 Fe0A N2 171.6(5) . . ?
N8 Fe0A N1 95.7(5) . . ?
N11 Fe0B N6 83.3(4) 2_656 . ?
N11 Fe0B N12 72.2(5) 2_656 2_656 ?
N5 Fe0B N11 143.4(5) . 2_656 ?
N5 Fe0B N4 77.1(5) . . ?
N5 Fe0B N6 71.1(5) . . ?
N5 Fe0B N12 84.5(4) . 2_656 ?
N10 Fe0B N11 76.7(5) 2_656 2_656 ?
N10 Fe0B N5 128.4(4) 2_656 . ?
N10 Fe0B N4 100.9(4) 2_656 . ?
N10 Fe0B N6 91.9(4) 2_656 . ?
N10 Fe0B N12 146.8(5) 2_656 2_656 ?
N4 Fe0B N11 129.2(4) . 2_656 ?
N4 Fe0B N6 146.9(4) . . ?
N4 Fe0B N12 90.1(4) . 2_656 ?
N12 Fe0B N6 95.7(5) 2_656 . ?
N4 N3 Fe0A 136.1(9) . . ?
N4 N3 C11 107.7(11) . . ?
C11 N3 Fe0A 113.2(10) . . ?
C29 N7 Fe0A 116.2(10) . . ?
C25 N7 Fe0A 127.9(10) . . ?
C25 N7 C29 115.8(12) . . ?
C39 N11 Fe0B 114.9(10) . 2_656 ?
C43 N11 Fe0B 120.2(11) . 2_656 ?
C43 N11 C39 121.7(14) . . ?
N10 N9 Fe0A 134.4(9) . . ?
N10 N9 C35 108.3(11) . . ?
C35 N9 Fe0A 111.5(9) . . ?
C15 N5 Fe0B 116.0(10) . . ?
C15 N5 C19 119.7(14) . . ?
C19 N5 Fe0B 123.2(11) . . ?
C10 N2 Fe0A 117.6(10) . . ?
C10 N2 C6 122.9(13) . . ?
C6 N2 Fe0A 118.8(10) . . ?
C1 N1 Fe0A 127.8(11) . . ?
C5 N1 Fe0A 114.8(10) . . ?
C5 N1 C1 117.4(14) . . ?
C34 N8 Fe0A 118.1(9) . . ?
C34 N8 C30 121.3(13) . . ?
C30 N8 Fe0A 119.4(10) . . ?
N9 N10 Fe0B 138.0(8) . 2_656 ?
N9 N10 C38 106.2(11) . . ?
C38 N10 Fe0B 114.9(10) . 2_656 ?
N3 N4 Fe0B 138.3(9) . . ?
N3 N4 C14 108.2(11) . . ?
C14 N4 Fe0B 112.7(10) . . ?
C24 N6 Fe0B 127.7(11) . . ?
C24 N6 C20 118.1(15) . . ?
C20 N6 Fe0B 114.2(11) . . ?
N3 C11 C12 111.3(14) . . ?
N3 C11 C10 112.6(13) . . ?
C12 C11 C10 136.1(14) . . ?
C44 N12 Fe0B 115.7(12) . 2_656 ?
C48 N12 Fe0B 127.7(11) . 2_656 ?
C48 N12 C44 116.0(15) . . ?
N9 C35 C34 113.9(13) . . ?
N9 C35 C36 110.4(13) . . ?
C36 C35 C34 135.6(14) . . ?
N5 C15 C14 113.8(13) . . ?
N5 C15 C16 121.2(16) . . ?
C16 C15 C14 124.8(16) . . ?
N4 C14 C15 117.7(14) . . ?
N4 C14 C12 109.8(14) . . ?
C12 C14 C15 132.4(14) . . ?
N8 C34 C35 112.4(13) . . ?
N8 C34 C33 119.2(15) . . ?
C33 C34 C35 128.3(16) . . ?
N7 C29 C30 111.7(12) . . ?
C28 C29 N7 123.9(15) . . ?
C28 C29 C30 124.3(14) . . ?
C11 C12 C14 102.7(13) . . ?
C11 C12 C13 128.9(16) . . ?
C14 C12 C13 128.3(15) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0(16) . . ?
C2 C1 H1 120.0 . . ?
N2 C10 C11 113.2(13) . . ?
N2 C10 C9 118.7(15) . . ?
C9 C10 C11 127.9(15) . . ?
N1 C5 C6 113.7(14) . . ?
N1 C5 C4 122.9(16) . . ?
C4 C5 C6 123.4(16) . . ?
N10 C38 C39 116.8(14) . . ?
N10 C38 C36 112.1(13) . . ?
C36 C38 C39 131.0(14) . . ?
N11 C39 C38 113.0(15) . . ?
N11 C39 C40 119.8(16) . . ?
C40 C39 C38 127.2(17) . . ?
N5 C19 C18 122.7(16) . . ?
N5 C19 C20 113.4(14) . . ?
C18 C19 C20 123.7(16) . . ?
C35 C36 C37 127.5(15) . . ?
C38 C36 C35 102.9(13) . . ?
C38 C36 C37 129.4(14) . . ?
N2 C6 C5 112.2(13) . . ?
N2 C6 C7 119.5(15) . . ?
C7 C6 C5 128.2(16) . . ?
N8 C30 C29 112.4(13) . . ?
N8 C30 C31 122.0(15) . . ?
C31 C30 C29 125.5(15) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.9(15) . . ?
C8 C9 H9 120.6 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.1(16) . . ?
C8 C7 H7 121.0 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.2(16) . . ?
C32 C33 H33 120.4 . . ?
N11 C43 C44 114.2(15) . . ?
N11 C43 C42 118.5(16) . . ?
C42 C43 C44 126.6(15) . . ?
N7 C25 H25 118.4 . . ?
N7 C25 C26 123.2(15) . . ?
C26 C25 H25 118.4 . . ?
C29 C28 H28 120.9 . . ?
C29 C28 C27 118.2(16) . . ?
C27 C28 H28 120.9 . . ?
N12 C44 C43 112.5(15) . . ?
C45 C44 N12 122.5(18) . . ?
C45 C44 C43 124.7(17) . . ?
C33 C32 H32 118.6 . . ?
C33 C32 C31 122.9(16) . . ?
C31 C32 H32 118.6 . . ?
C30 C31 H31 122.5 . . ?
C32 C31 C30 115.0(15) . . ?
C32 C31 H31 122.5 . . ?
C19 C18 H18 122.3 . . ?
C19 C18 C17 115.4(16) . . ?
C17 C18 H18 122.3 . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.1(18) . . ?
C17 C16 H16 121.4 . . ?
N12 C48 H48 119.3 . . ?
N12 C48 C47 121.5(17) . . ?
C47 C48 H48 119.3 . . ?
N6 C24 H24 117.5 . . ?
N6 C24 C23 124.9(16) . . ?
C23 C24 H24 117.5 . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.3(18) . . ?
C3 C4 H4 120.9 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(18) . . ?
C3 C2 H2 119.0 . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.0(16) . . ?
C7 C8 H8 119.0 . . ?
N6 C20 C19 116.7(15) . . ?
N6 C20 C21 117.5(16) . . ?
C21 C20 C19 125.2(16) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.1(18) . . ?
C2 C3 H3 120.4 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(17) . . ?
C27 C26 H26 120.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(17) . . ?
C26 C27 H27 119.9 . . ?
C24 C23 H23 122.3 . . ?
C22 C23 C24 115.4(17) . . ?
C22 C23 H23 122.3 . . ?
C48 C47 H47 118.6 . . ?
C46 C47 C48 122.8(19) . . ?
C46 C47 H47 118.6 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.5(17) . . ?
C41 C42 H42 119.7 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(18) . . ?
C21 C22 H22 119.9 . . ?
C18 C17 H17 118.1 . . ?
C16 C17 C18 123.8(17) . . ?
C16 C17 H17 118.1 . . ?
C39 C40 H40 121.2 . . ?
C41 C40 C39 117.6(19) . . ?
C41 C40 H40 121.2 . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.3(19) . . ?
C22 C21 H21 118.4 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(19) . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 115.3(18) . . ?
C47 C46 H46 122.3 . . ?
C45 C46 H46 122.3 . . ?
C42 C41 C40 121.8(18) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
F1 B1 F2 111.1(17) . . ?
F1 B1 F4 114(2) . . ?
F1 B1 F3 111(2) . . ?
F2 B1 F4 106.0(19) . . ?
F2 B1 F3 109(2) . . ?
F4 B1 F3 105.4(15) . . ?
N13 C49 C50 174(4) . . ?
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 109(2) . . ?
F6 B2 F5 110(2) . . ?
F7 B2 F5 108(2) . . ?
F8 B2 F6 112(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 111(2) . . ?
F9 B3 F12 109.5(18) . . ?
F9 B3 F11 110.4(19) . . ?
F10 B3 F12 109.4(19) . . ?
F10 B3 F9 115(2) . . ?
F10 B3 F11 109.0(18) . . ?
F11 B3 F12 102.5(19) . . ?
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 1.998(12) . ?
Fe0A N7 1.976(11) . ?
Fe0A N9 2.007(11) . ?
Fe0A N2 1.904(12) . ?
Fe0A N1 1.988(12) . ?
Fe0A N8 1.903(11) . ?
Fe0B N11 2.129(12) 2_656 ?
Fe0B N5 2.122(12) . ?
Fe0B N10 2.116(11) 2_656 ?
Fe0B N4 2.127(11) . ?
Fe0B N6 2.339(13) . ?
Fe0B N12 2.290(14) 2_656 ?
N3 N4 1.332(15) . ?
N3 C11 1.363(16) . ?
N7 C29 1.367(18) . ?
N7 C25 1.340(19) . ?
N11 C39 1.39(2) . ?
N11 C43 1.320(19) . ?
N9 N10 1.358(15) . ?
N9 C35 1.362(17) . ?
N5 C15 1.336(19) . ?
N5 C19 1.365(19) . ?
N2 C10 1.349(18) . ?
N2 C6 1.359(18) . ?
N1 C1 1.380(19) . ?
N1 C5 1.363(18) . ?
N8 C34 1.335(18) . ?
N8 C30 1.344(18) . ?
N10 C38 1.371(17) . ?
N4 C14 1.379(17) . ?
N6 C24 1.34(2) . ?
N6 C20 1.360(19) . ?
C11 C12 1.39(2) . ?
C11 C10 1.46(2) . ?
N12 C44 1.37(2) . ?
N12 C48 1.325(19) . ?
F1 B1 1.31(2) . ?
C35 C34 1.46(2) . ?
C35 C36 1.400(19) . ?
F2 B1 1.37(2) . ?
F4 B1 1.38(3) . ?
C15 C14 1.44(2) . ?
C15 C16 1.43(2) . ?
C14 C12 1.40(2) . ?
C34 C33 1.41(2) . ?
C29 C30 1.46(2) . ?
C29 C28 1.37(2) . ?
C12 C13 1.50(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.36(2) . ?
C10 C9 1.41(2) . ?
C5 C6 1.44(2) . ?
C5 C4 1.38(2) . ?
F3 B1 1.39(3) . ?
C38 C39 1.44(2) . ?
C38 C36 1.37(2) . ?
C39 C40 1.41(2) . ?
C19 C18 1.40(2) . ?
C19 C20 1.45(2) . ?
C36 C37 1.51(2) . ?
C6 C7 1.41(2) . ?
C30 C31 1.42(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.38(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.37(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.35(2) . ?
C43 C44 1.51(2) . ?
C43 C42 1.43(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.40(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.38(2) . ?
C44 C45 1.35(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.39(2) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.41(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.34(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.43(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C8 H8 0.9300 . ?
C20 C21 1.44(2) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.35(2) . ?
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 1.38(2) . ?
C47 H47 0.9300 . ?
C47 C46 1.35(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.33(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.32(2) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.38(2) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.37(3) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.11(3) . ?
C49 C50 1.47(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.39(3) . ?
F7 B2 1.39(3) . ?
F8 B2 1.39(3) . ?
F5 B2 1.39(3) . ?
B3 F12 1.331(18) . ?
B3 F9 1.327(18) . ?
B3 F10 1.327(18) . ?
B3 F11 1.329(18) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N3 N4 Fe0B 34(2) . . . . ?
Fe0A N3 N4 C14 -156.9(10) . . . . ?
Fe0A N3 C11 C12 159.8(9) . . . . ?
Fe0A N3 C11 C10 -18.2(14) . . . . ?
Fe0A N7 C29 C30 -7.1(16) . . . . ?
Fe0A N7 C29 C28 175.7(13) . . . . ?
Fe0A N7 C25 C26 -174.7(11) . . . . ?
Fe0A N9 N10 Fe0B 41.0(19) . . . 2_656 ?
Fe0A N9 N10 C38 -151.3(11) . . . . ?
Fe0A N9 C35 C34 -19.5(14) . . . . ?
Fe0A N9 C35 C36 157.1(9) . . . . ?
Fe0A N2 C10 C11 3.4(16) . . . . ?
Fe0A N2 C10 C9 -171.5(10) . . . . ?
Fe0A N2 C6 C5 -4.5(16) . . . . ?
Fe0A N2 C6 C7 171.9(9) . . . . ?
Fe0A N1 C1 C2 -168.6(12) . . . . ?
Fe0A N1 C5 C6 -7.2(16) . . . . ?
Fe0A N1 C5 C4 172.3(12) . . . . ?
Fe0A N8 C34 C35 3.2(17) . . . . ?
Fe0A N8 C34 C33 -174.0(11) . . . . ?
Fe0A N8 C30 C29 -4.3(17) . . . . ?
Fe0A N8 C30 C31 174.3(11) . . . . ?
Fe0B N11 C39 C38 -20.9(17) 2_656 . . . ?
Fe0B N11 C39 C40 160.6(13) 2_656 . . . ?
Fe0B N11 C43 C44 27.9(19) 2_656 . . . ?
Fe0B N11 C43 C42 -160.9(13) 2_656 . . . ?
Fe0B N5 C15 C14 -17.9(16) . . . . ?
Fe0B N5 C15 C16 166.9(11) . . . . ?
Fe0B N5 C19 C18 -164.3(12) . . . . ?
Fe0B N5 C19 C20 11.4(17) . . . . ?
Fe0B N10 C38 C39 -10.0(17) 2_656 . . . ?
Fe0B N10 C38 C36 173.9(10) 2_656 . . . ?
Fe0B N4 C14 C15 -9.0(15) . . . . ?
Fe0B N4 C14 C12 174.1(8) . . . . ?
Fe0B N6 C24 C23 175.5(12) . . . . ?
Fe0B N6 C20 C19 -6.3(15) . . . . ?
Fe0B N6 C20 C21 -178.3(10) . . . . ?
Fe0B N12 C44 C43 3.2(17) 2_656 . . . ?
Fe0B N12 C44 C45 176.3(15) 2_656 . . . ?
Fe0B N12 C48 C47 176.9(11) 2_656 . . . ?
N3 N4 C14 C15 178.8(12) . . . . ?
N3 N4 C14 C12 1.9(15) . . . . ?
N3 C11 C12 C14 4.8(15) . . . . ?
N3 C11 C12 C13 -175.9(13) . . . . ?
N3 C11 C10 N2 10.1(17) . . . . ?
N3 C11 C10 C9 -175.6(13) . . . . ?
N7 C29 C30 N8 7.2(19) . . . . ?
N7 C29 C30 C31 -171.4(14) . . . . ?
N7 C29 C28 C27 0(3) . . . . ?
N7 C25 C26 C27 -1(3) . . . . ?
N11 C39 C40 C41 0(3) . . . . ?
N11 C43 C44 N12 -19(2) . . . . ?
N11 C43 C44 C45 168.0(17) . . . . ?
N11 C43 C42 C41 3(3) . . . . ?
N9 N10 C38 C39 179.1(13) . . . . ?
N9 N10 C38 C36 3.0(16) . . . . ?
N9 C35 C34 N8 11.4(18) . . . . ?
N9 C35 C34 C33 -171.7(14) . . . . ?
N9 C35 C36 C38 1.8(15) . . . . ?
N9 C35 C36 C37 -173.7(13) . . . . ?
N5 C15 C14 N4 18.0(19) . . . . ?
N5 C15 C14 C12 -166.0(14) . . . . ?
N5 C15 C16 C17 -2(2) . . . . ?
N5 C19 C18 C17 -1(2) . . . . ?
N5 C19 C20 N6 -2.2(19) . . . . ?
N5 C19 C20 C21 169.1(13) . . . . ?
N2 C10 C9 C8 0(2) . . . . ?
N2 C6 C7 C8 -1(2) . . . . ?
N1 C1 C2 C3 -5(3) . . . . ?
N1 C5 C6 N2 7.5(18) . . . . ?
N1 C5 C6 C7 -168.5(13) . . . . ?
N1 C5 C4 C3 -2(3) . . . . ?
N8 C34 C33 C32 2(2) . . . . ?
N8 C30 C31 C32 -3(2) . . . . ?
N10 N9 C35 C34 -176.7(12) . . . . ?
N10 N9 C35 C36 -0.1(14) . . . . ?
N10 C38 C39 N11 20(2) . . . . ?
N10 C38 C39 C40 -161.3(16) . . . . ?
N10 C38 C36 C35 -2.9(16) . . . . ?
N10 C38 C36 C37 172.4(14) . . . . ?
N4 N3 C11 C12 -3.8(14) . . . . ?
N4 N3 C11 C10 178.2(11) . . . . ?
N4 C14 C12 C11 -4.0(15) . . . . ?
N4 C14 C12 C13 176.7(13) . . . . ?
N6 C24 C23 C22 9(3) . . . . ?
N6 C20 C21 C22 -3(2) . . . . ?
C11 N3 N4 Fe0B -168.0(9) . . . . ?
C11 N3 N4 C14 1.1(13) . . . . ?
C11 C10 C9 C8 -173.8(14) . . . . ?
N12 C44 C45 C46 11(3) . . . . ?
N12 C48 C47 C46 1(3) . . . . ?
C35 N9 N10 Fe0B -169.4(10) . . . 2_656 ?
C35 N9 N10 C38 -1.7(13) . . . . ?
C35 C34 C33 C32 -174.6(16) . . . . ?
C15 N5 C19 C18 3(2) . . . . ?
C15 N5 C19 C20 178.8(12) . . . . ?
C15 C14 C12 C11 179.7(15) . . . . ?
C15 C14 C12 C13 0(3) . . . . ?
C15 C16 C17 C18 5(3) . . . . ?
C14 C15 C16 C17 -176.9(15) . . . . ?
C34 N8 C30 C29 -171.5(13) . . . . ?
C34 N8 C30 C31 7(2) . . . . ?
C34 C35 C36 C38 177.4(16) . . . . ?
C34 C35 C36 C37 2(3) . . . . ?
C34 C33 C32 C31 2(3) . . . . ?
C29 N7 C25 C26 0(2) . . . . ?
C29 C30 C31 C32 175.6(15) . . . . ?
C29 C28 C27 C26 -1(3) . . . . ?
C12 C11 C10 N2 -167.2(14) . . . . ?
C12 C11 C10 C9 7(3) . . . . ?
C1 N1 C5 C6 176.5(13) . . . . ?
C1 N1 C5 C4 -4(2) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C10 N2 C6 C5 -175.0(12) . . . . ?
C10 N2 C6 C7 1(2) . . . . ?
C10 C11 C12 C14 -177.9(15) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C10 C9 C8 C7 0(2) . . . . ?
C5 N1 C1 C2 7(2) . . . . ?
C5 C6 C7 C8 174.5(14) . . . . ?
C5 C4 C3 C2 4(3) . . . . ?
C38 C39 C40 C41 -178.3(17) . . . . ?
C39 N11 C43 C44 -173.5(13) . . . . ?
C39 N11 C43 C42 -2(2) . . . . ?
C39 C38 C36 C35 -178.3(16) . . . . ?
C39 C38 C36 C37 -3(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C19 N5 C15 C14 173.7(12) . . . . ?
C19 N5 C15 C16 -1(2) . . . . ?
C19 C18 C17 C16 -3(3) . . . . ?
C19 C20 C21 C22 -174.7(17) . . . . ?
C36 C35 C34 N8 -164.1(14) . . . . ?
C36 C35 C34 C33 13(3) . . . . ?
C36 C38 C39 N11 -164.4(15) . . . . ?
C36 C38 C39 C40 14(3) . . . . ?
C6 N2 C10 C11 174.0(11) . . . . ?
C6 N2 C10 C9 -1(2) . . . . ?
C6 C5 C4 C3 177.9(15) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C30 N8 C34 C35 170.6(13) . . . . ?
C30 N8 C34 C33 -7(2) . . . . ?
C30 C29 C28 C27 -176.7(16) . . . . ?
C33 C32 C31 C30 -2(2) . . . . ?
C43 N11 C39 C38 179.5(14) . . . . ?
C43 N11 C39 C40 1(2) . . . . ?
C43 C44 C45 C46 -177.0(18) . . . . ?
C43 C42 C41 C40 -2(3) . . . . ?
C25 N7 C29 C30 177.4(13) . . . . ?
C25 N7 C29 C28 0(2) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C28 C29 C30 N8 -175.6(15) . . . . ?
C28 C29 C30 C31 6(3) . . . . ?
C44 N12 C48 C47 6(2) . . . . ?
C44 C43 C42 C41 172.9(19) . . . . ?
C44 C45 C46 C47 -3(3) . . . . ?
C18 C19 C20 N6 173.4(13) . . . . ?
C18 C19 C20 C21 -15(2) . . . . ?
C16 C15 C14 N4 -167.1(13) . . . . ?
C16 C15 C14 C12 9(3) . . . . ?
C48 N12 C44 C43 175.2(14) . . . . ?
C48 N12 C44 C45 -12(3) . . . . ?
C48 C47 C46 C45 -2(3) . . . . ?
C24 N6 C20 C19 175.1(14) . . . . ?
C24 N6 C20 C21 3(2) . . . . ?
C24 C23 C22 C21 -8(3) . . . . ?
C4 C5 C6 N2 -172.1(14) . . . . ?
C4 C5 C6 C7 12(3) . . . . ?
C20 N6 C24 C23 -6(2) . . . . ?
C20 C19 C18 C17 -176.2(15) . . . . ?
C23 C22 C21 C20 6(3) . . . . ?
C42 C43 C44 N12 170.6(16) . . . . ?
C42 C43 C44 C45 -2(3) . . . . ?
