#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:13:55 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128425.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_7128425
loop_
_publ_author_name
'Berdiell, Izar Capel'
'Kulmaczewski, Rafal'
'Shahid, Namrah'
'Cespedes, Oscar'
'Halcrow, Malcolm A.'
_publ_section_title
;
 The number and shape of lattice solvent molecules controls spin-crossover
 in an isomorphous series of crystalline solvate salts.
;
_journal_issue                   53
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6566
_journal_page_last               6569
_journal_paper_doi               10.1039/d1cc02624k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C26 H24 Fe N12 O2, 0.9(B F4), 1.1(Cl O4), C3 H5 N'
_chemical_formula_sum            'C29 H29 B0.9 Cl1.1 F3.6 Fe N13 O6.4'
_chemical_formula_weight         835.02
_chemical_name_systematic
;
Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II)
tetrafluoroborate(2/0.9) perchlorate(2/1.1) propionitrile 
solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                107.978(3)
_cell_angle_beta                 99.002(3)
_cell_angle_gamma                95.195(3)
_cell_formula_units_Z            4
_cell_length_a                   8.3169(3)
_cell_length_b                   20.4484(7)
_cell_length_c                   22.6673(8)
_cell_measurement_reflns_used    10156
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      73.29
_cell_measurement_theta_min      3.57
_cell_volume                     3581.8(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28990
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.529
_diffrn_reflns_theta_min         3.578
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.860
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       lath
_exptl_crystal_F_000             1707
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.852
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         13444
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      12.195
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0965P)²+4.9720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10282
_reflns_number_total             13444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02624k12.cif
_cod_data_source_block           etcnmamt
_cod_depositor_comments
'Adding full bibliography for 7128414--7128431.cif.'
_cod_original_formula_sum        'C29 H29 B0.90 Cl1.10 F3.60 Fe N13 O6.40'
_cod_database_code               7128425
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43 = B42-F44 = B42-F45 = B42-F46
 1.37 with sigma of 0.02
 B47-F48 = B47-F49 = B47-F50 = B47-F51
 1.37 with sigma of 0.02
 B52-F53 = B52-F54 = B52-F55 = B52-F56
 1.37 with sigma of 0.02
 B57-F58 = B57-F59 = B57-F60 = B57-F61
 1.37 with sigma of 0.02
 F43-F44 = F43-F45 = F43-F46 = F44-F45 = F44-F46 = F45-F46
 2.24 with sigma of 0.02
 F48-F49 = F48-F50 = F48-F51 = F49-F50 = F49-F51 = F50-F51
 2.24 with sigma of 0.02
 F53-F54 = F53-F55 = F53-F56 = F54-F55 = F54-F56 = F55-F56
 2.24 with sigma of 0.02
 F58-F59 = F58-F60 = F58-F61 = F59-F60 = F59-F61 = F60-F61
 2.24 with sigma of 0.02
 Cl42-O43 = Cl42-O44 = Cl42-O45 = Cl42-O46
 1.45 with sigma of 0.02
 Cl47-O48 = Cl47-O49 = Cl47-O50 = Cl47-O51
 1.45 with sigma of 0.02
 Cl52-O53 = Cl52-O54 = Cl52-O55 = Cl52-O56
 1.45 with sigma of 0.02
 Cl57-O48 = Cl57-O49 = Cl57-O50 = Cl57-O51
 1.45 with sigma of 0.02
 O43-O44 = O43-O45 = O43-O46 = O44-O45 = O44-O46 = O45-O46
 2.37 with sigma of 0.02
 O48-O49 = O48-O50 = O48-O51 = O49-O50 = O49-O51 = O50-O51
 2.37 with sigma of 0.02
 O53-O54 = O53-O55 = O53-O56 = O54-O55 = O54-O56 = O55-O56
 2.37 with sigma of 0.02
 O58-O59 = O58-O60 = O58-O61 = O59-O60 = O59-O61 = O60-O61
 2.37 with sigma of 0.02
 C66A-C67A = C66B-C67B
 1.51 with sigma of 0.02
 C67A-C68A = C67B-C68B
 1.48 with sigma of 0.02
 C68A-N69A = C68B-N69B
 1.15 with sigma of 0.02
 C66A-C68A = C66B-C68B
 2.44 with sigma of 0.02
 C67A-N69A = C67B-N69B
 2.63 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B57 \\sim Cl57: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
B42 \\sim Cl42: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Others
 Fixed Sof: B42(0.41) F43(0.41) F44(0.41) F45(0.41) F46(0.41) Cl42(0.59)
 O43(0.59) O44(0.59) O45(0.59) O46(0.59) B47(0.49) F48(0.49) F49(0.49)
 F50(0.49) F51(0.49) Cl47(0.51) O48(0.51) O49(0.51) O50(0.51) O51(0.51)
 B52(0.41) F53(0.41) F54(0.41) F55(0.41) F56(0.41) Cl52(0.59) O53(0.59)
 O54(0.59) O55(0.59) O56(0.59) B57(0.49) F58(0.49) F59(0.49) F60(0.49)
 F61(0.49) Cl57(0.51) O58(0.51) O59(0.51) O60(0.51) O61(0.51) C66A(0.74)
 H66A(0.74) H66B(0.74) H66C(0.74) C67A(0.74) H67A(0.74) H67B(0.74) C68A(0.74)
 N69A(0.74) C66B(0.26) H66D(0.26) H66E(0.26) H66F(0.26) C67B(0.26) H67C(0.26)
 H67D(0.26) C68B(0.26) N69B(0.26)
5.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C67A(H67A,H67B), C67B(H67C,H67D)
5.b Me refined with riding coordinates:
 C66A(H66A,H66B,H66C), C66B(H66D,H66E,H66F)
5.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6A(H6A), C10A(H10A), C11A(H11A), C12A(H12A), C15A(H15A),
 C16A(H16A), C17A(H17A), N18A(H18A), C24A(H24A), C26A(H26A), C30A(H30A),
 C31A(H31A), C32A(H32A), C35A(H35A), C36A(H36A), C37A(H37A), N38A(H38A),
 C4B(H4B), C6B(H6B), C10B(H10B), C11B(H11B), C12B(H12B), C15B(H15B), C16B(H16B),
  C17B(H17B), N18B(H18B), C24B(H24B), C26B(H26B), C30B(H30B), C31B(H31B),
 C32B(H32B), C35B(H35B), C36B(H36B), C37B(H37B), N38B(H38B)
5.d Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C41A(H41A,H41B,H41C), C21B(H21D,H21E,H21F), C41B(H41D,
 H41E,H41F), C62(H62A,H62B,H62C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Fe1A Fe -0.01419(7) 0.98083(3) 0.25133(2) 0.02184(15) Uani 1 1 d . . . . .
N2A N -0.0376(4) 0.94756(15) 0.16100(14) 0.0264(6) Uani 1 1 d . . . . .
C3A C 0.0867(5) 0.96403(19) 0.13403(18) 0.0293(8) Uani 1 1 d . . . . .
C4A C 0.0736(5) 0.9447(2) 0.06961(18) 0.0326(8) Uani 1 1 d . . . . .
H4A H 0.162849 0.956480 0.051457 0.039 Uiso 1 1 calc R U . . .
C5A C -0.0756(5) 0.9070(2) 0.03164(18) 0.0328(8) Uani 1 1 d . . . . .
C6A C -0.2091(5) 0.8915(2) 0.05877(18) 0.0318(8) Uani 1 1 d . . . . .
H6A H -0.312360 0.867040 0.033819 0.038 Uiso 1 1 calc R U . . .
C7A C -0.1803(5) 0.91401(18) 0.12372(17) 0.0271(7) Uani 1 1 d . . . . .
N8A N 0.2239(4) 1.00207(17) 0.17981(16) 0.0319(7) Uani 1 1 d . . . . .
N9A N 0.2091(4) 1.01572(17) 0.24186(15) 0.0309(7) Uani 1 1 d . . . . .
C10A C 0.3510(5) 1.0531(2) 0.2763(2) 0.0405(10) Uani 1 1 d . . . . .
H10A H 0.377646 1.069519 0.321192 0.049 Uiso 1 1 calc R U . . .
C11A C 0.4551(6) 1.0647(3) 0.2368(2) 0.0477(11) Uani 1 1 d . . . . .
H11A H 0.562479 1.090689 0.249746 0.057 Uiso 1 1 calc R U . . .
C12A C 0.3746(5) 1.0320(2) 0.1767(2) 0.0430(10) Uani 1 1 d . . . . .
H12A H 0.415088 1.030119 0.139324 0.052 Uiso 1 1 calc R U . . .
N13A N -0.2977(4) 0.90611(16) 0.16072(14) 0.0279(6) Uani 1 1 d . . . . .
N14A N -0.2464(4) 0.93222(17) 0.22529(14) 0.0294(7) Uani 1 1 d . . . . .
C15A C -0.3766(5) 0.9171(2) 0.24840(19) 0.0352(9) Uani 1 1 d . . . . .
H15A H -0.378671 0.928499 0.292184 0.042 Uiso 1 1 calc R U . . .
C16A C -0.5096(5) 0.8822(2) 0.2000(2) 0.0397(9) Uani 1 1 d . . . . .
H16A H -0.616201 0.866076 0.204595 0.048 Uiso 1 1 calc R U . . .
C17A C -0.4574(5) 0.8757(2) 0.1445(2) 0.0352(9) Uani 1 1 d . . . . .
H17A H -0.520199 0.854177 0.102894 0.042 Uiso 1 1 calc R U . . .
N18A N -0.0858(5) 0.88658(19) -0.03358(15) 0.0399(8) Uani 1 1 d . . . . .
H18A H -0.013395 0.909102 -0.047534 0.048 Uiso 1 1 calc R U . . .
C19A C -0.1979(6) 0.8348(2) -0.07804(19) 0.0424(10) Uani 1 1 d . . . . .
O20A O -0.3049(5) 0.79987(18) -0.06525(14) 0.0528(9) Uani 1 1 d . . . . .
C21A C -0.1731(8) 0.8229(3) -0.1451(2) 0.0612(15) Uani 1 1 d . . . . .
H21A H -0.278422 0.803385 -0.174509 0.092 Uiso 1 1 calc R U . . .
H21B H -0.093822 0.790330 -0.154811 0.092 Uiso 1 1 calc R U . . .
H21C H -0.131076 0.867175 -0.149387 0.092 Uiso 1 1 calc R U . . .
N22A N 0.0240(4) 1.02489(15) 0.34167(13) 0.0226(6) Uani 1 1 d . . . . .
C23A C 0.0907(4) 0.99279(17) 0.38046(16) 0.0226(7) Uani 1 1 d . . . . .
C24A C 0.1317(4) 1.02306(19) 0.44478(16) 0.0261(7) Uani 1 1 d . . . . .
H24A H 0.175546 0.998286 0.471258 0.031 Uiso 1 1 calc R U . . .
C25A C 0.1058(5) 1.09278(19) 0.47004(16) 0.0267(7) Uani 1 1 d . . . . .
C26A C 0.0418(5) 1.12829(18) 0.43004(16) 0.0270(7) Uani 1 1 d . . . . .
H26A H 0.025930 1.175487 0.445991 0.032 Uiso 1 1 calc R U . . .
C27A C 0.0031(4) 1.09125(18) 0.36635(16) 0.0236(7) Uani 1 1 d . . . . .
N28A N 0.1155(4) 0.92547(15) 0.34605(14) 0.0267(6) Uani 1 1 d . . . . .
N29A N 0.0703(4) 0.90520(16) 0.28103(13) 0.0275(6) Uani 1 1 d . . . . .
C30A C 0.1129(5) 0.8423(2) 0.26032(19) 0.0352(9) Uani 1 1 d . . . . .
H30A H 0.096262 0.814701 0.217011 0.042 Uiso 1 1 calc R U . . .
C31A C 0.1848(6) 0.8220(2) 0.3101(2) 0.0419(10) Uani 1 1 d . . . . .
H31A H 0.224727 0.779287 0.307238 0.050 Uiso 1 1 calc R U . . .
C32A C 0.1866(5) 0.8762(2) 0.3642(2) 0.0358(9) Uani 1 1 d . . . . .
H32A H 0.229656 0.878490 0.406300 0.043 Uiso 1 1 calc R U . . .
N33A N -0.0587(4) 1.11741(15) 0.31816(14) 0.0265(6) Uani 1 1 d . . . . .
N34A N -0.0797(4) 1.07309(16) 0.25723(13) 0.0250(6) Uani 1 1 d . . . . .
C35A C -0.1278(5) 1.1098(2) 0.22075(18) 0.0326(8) Uani 1 1 d . . . . .
H35A H -0.152025 1.092435 0.175850 0.039 Uiso 1 1 calc R U . . .
C36A C -0.1383(6) 1.1775(2) 0.2569(2) 0.0406(10) Uani 1 1 d . . . . .
H36A H -0.168956 1.213868 0.241703 0.049 Uiso 1 1 calc R U . . .
C37A C -0.0955(5) 1.1809(2) 0.3189(2) 0.0371(9) Uani 1 1 d . . . . .
H37A H -0.092202 1.220149 0.355220 0.045 Uiso 1 1 calc R U . . .
N38A N 0.1542(4) 1.12291(17) 0.53523(14) 0.0330(7) Uani 1 1 d . . . . .
H38A H 0.200033 1.096757 0.555447 0.040 Uiso 1 1 calc R U . . .
C39A C 0.1390(6) 1.1888(2) 0.57195(18) 0.0377(9) Uani 1 1 d . . . . .
O40A O 0.0723(5) 1.22892(17) 0.55077(15) 0.0568(10) Uani 1 1 d . . . . .
C41A C 0.2145(6) 1.2057(3) 0.64071(19) 0.0478(11) Uani 1 1 d . . . . .
H41A H 0.171381 1.245956 0.666011 0.072 Uiso 1 1 calc R U . . .
H41B H 0.334379 1.216607 0.646669 0.072 Uiso 1 1 calc R U . . .
H41C H 0.186983 1.165688 0.654232 0.072 Uiso 1 1 calc R U . . .
Fe1B Fe 0.52922(7) 0.52623(3) 0.25019(2) 0.02469(15) Uani 1 1 d . . . . .
N2B N 0.5653(4) 0.55863(15) 0.34970(13) 0.0268(6) Uani 1 1 d . . . . .
C3B C 0.4449(5) 0.54486(19) 0.37841(17) 0.0285(8) Uani 1 1 d . . . . .
C4B C 0.4615(5) 0.5645(2) 0.44321(18) 0.0331(8) Uani 1 1 d . . . . .
H4B H 0.373646 0.553288 0.462244 0.040 Uiso 1 1 calc R U . . .
C5B C 0.6117(5) 0.6014(2) 0.47969(17) 0.0318(8) Uani 1 1 d . . . . .
C6B C 0.7416(5) 0.61612(19) 0.45095(17) 0.0301(8) Uani 1 1 d . . . . .
H6B H 0.845724 0.640685 0.474882 0.036 Uiso 1 1 calc R U . . .
C7B C 0.7087(4) 0.59268(18) 0.38563(16) 0.0255(7) Uani 1 1 d . . . . .
N8B N 0.2999(4) 0.50872(17) 0.33602(15) 0.0308(7) Uani 1 1 d . . . . .
N9B N 0.2942(4) 0.49669(18) 0.27309(15) 0.0317(7) Uani 1 1 d . . . . .
C10B C 0.1462(5) 0.4613(2) 0.2449(2) 0.0429(10) Uani 1 1 d . . . . .
H10B H 0.105332 0.445761 0.200614 0.051 Uiso 1 1 calc R U . . .
C11B C 0.0584(6) 0.4501(3) 0.2895(2) 0.0484(11) Uani 1 1 d . . . . .
H11B H -0.049514 0.425346 0.281091 0.058 Uiso 1 1 calc R U . . .
C12B C 0.1558(5) 0.4808(2) 0.3465(2) 0.0416(10) Uani 1 1 d . . . . .
H12B H 0.129693 0.482800 0.386305 0.050 Uiso 1 1 calc R U . . .
N13B N 0.8266(4) 0.60267(16) 0.34918(13) 0.0275(6) Uani 1 1 d . . . . .
N14B N 0.7767(4) 0.58206(18) 0.28526(15) 0.0336(7) Uani 1 1 d . . . . .
C15B C 0.9108(6) 0.5991(2) 0.2644(2) 0.0423(10) Uani 1 1 d . . . . .
H15B H 0.914252 0.591057 0.221074 0.051 Uiso 1 1 calc R U . . .
C16B C 1.0443(5) 0.6300(2) 0.3135(2) 0.0388(9) Uani 1 1 d . . . . .
H16B H 1.152355 0.646209 0.310444 0.047 Uiso 1 1 calc R U . . .
C17B C 0.9871(5) 0.6320(2) 0.3673(2) 0.0342(8) Uani 1 1 d . . . . .
H17B H 1.048185 0.650502 0.409354 0.041 Uiso 1 1 calc R U . . .
N18B N 0.6246(5) 0.62268(19) 0.54507(15) 0.0389(8) Uani 1 1 d . . . . .
H18B H 0.554480 0.599938 0.559767 0.047 Uiso 1 1 calc R U . . .
C19B C 0.7367(6) 0.6760(2) 0.58901(19) 0.0423(10) Uani 1 1 d . . . . .
O20B O 0.8420(5) 0.70938(18) 0.57476(15) 0.0546(9) Uani 1 1 d . . . . .
C21B C 0.7111(8) 0.6891(3) 0.6559(2) 0.0583(14) Uani 1 1 d . . . . .
H21D H 0.813263 0.686084 0.682512 0.087 Uiso 1 1 calc R U . . .
H21E H 0.623024 0.654161 0.656420 0.087 Uiso 1 1 calc R U . . .
H21F H 0.680596 0.735562 0.672323 0.087 Uiso 1 1 calc R U . . .
N22B N 0.4633(4) 0.47268(15) 0.15308(13) 0.0233(6) Uani 1 1 d . . . . .
C23B C 0.4031(4) 0.50443(17) 0.11282(16) 0.0235(7) Uani 1 1 d . . . . .
C24B C 0.3590(5) 0.47277(19) 0.04910(16) 0.0272(7) Uani 1 1 d . . . . .
H24B H 0.318996 0.497452 0.021932 0.033 Uiso 1 1 calc R U . . .
C25B C 0.3749(5) 0.40209(19) 0.02519(16) 0.0269(7) Uani 1 1 d . . . . .
C26B C 0.4357(5) 0.36688(19) 0.06620(16) 0.0279(7) Uani 1 1 d . . . . .
H26B H 0.447287 0.319078 0.051253 0.034 Uiso 1 1 calc R U . . .
C27B C 0.4776(4) 0.40589(18) 0.12956(16) 0.0236(7) Uani 1 1 d . . . . .
N28B N 0.3886(4) 0.57427(15) 0.14384(13) 0.0257(6) Uani 1 1 d . . . . .
N29B N 0.4411(4) 0.60077(17) 0.20772(14) 0.0326(7) Uani 1 1 d . . . . .
C30B C 0.4057(6) 0.6654(2) 0.2234(2) 0.0420(10) Uani 1 1 d . . . . .
H30B H 0.429399 0.697402 0.265284 0.050 Uiso 1 1 calc R U . . .
C31B C 0.3297(6) 0.6802(2) 0.1709(2) 0.0492(12) Uani 1 1 d . . . . .
H31B H 0.292592 0.722599 0.170037 0.059 Uiso 1 1 calc R U . . .
C32B C 0.3195(5) 0.6213(2) 0.1209(2) 0.0375(9) Uani 1 1 d . . . . .
H32B H 0.272846 0.614356 0.078035 0.045 Uiso 1 1 calc R U . . .
N33B N 0.5382(4) 0.37819(15) 0.17688(13) 0.0265(6) Uani 1 1 d . . . . .
N34B N 0.5765(4) 0.42253(16) 0.23788(13) 0.0265(6) Uani 1 1 d . . . . .
C35B C 0.6176(5) 0.3828(2) 0.27285(19) 0.0355(9) Uani 1 1 d . . . . .
H35B H 0.650955 0.399239 0.317573 0.043 Uiso 1 1 calc R U . . .
C36B C 0.6048(6) 0.3136(2) 0.2349(2) 0.0453(11) Uani 1 1 d . . . . .
H36B H 0.626501 0.275255 0.248629 0.054 Uiso 1 1 calc R U . . .
C37B C 0.5551(6) 0.3118(2) 0.1739(2) 0.0411(10) Uani 1 1 d . . . . .
H37B H 0.536053 0.272120 0.136930 0.049 Uiso 1 1 calc R U . . .
N38B N 0.3237(4) 0.36998(17) -0.03976(14) 0.0336(7) Uani 1 1 d . . . . .
H38B H 0.277780 0.395417 -0.060748 0.040 Uiso 1 1 calc R U . . .
C39B C 0.3362(6) 0.3029(2) -0.07522(18) 0.0385(9) Uani 1 1 d . . . . .
O40B O 0.4056(5) 0.26406(17) -0.05367(14) 0.0564(10) Uani 1 1 d . . . . .
C41B C 0.2549(7) 0.2844(3) -0.14406(19) 0.0499(12) Uani 1 1 d . . . . .
H41D H 0.287807 0.241029 -0.168760 0.075 Uiso 1 1 calc R U . . .
H41E H 0.289250 0.321808 -0.159992 0.075 Uiso 1 1 calc R U . . .
H41F H 0.135005 0.278371 -0.147977 0.075 Uiso 1 1 calc R U . . .
B42 B 0.3110(14) 0.8807(5) -0.0693(5) 0.0271(16) Uiso 0.41 1 d D U P A 1
F43 F 0.2542(10) 0.8216(4) -0.1068(3) 0.0529(19) Uiso 0.41 1 d D . P A 1
F44 F 0.4591(10) 0.9102(4) -0.0874(4) 0.064(2) Uiso 0.41 1 d D . P A 1
F45 F 0.3684(10) 0.8768(4) -0.0082(3) 0.039(2) Uiso 0.41 1 d D . P A 1
F46 F 0.2051(11) 0.9294(5) -0.0672(4) 0.046(3) Uiso 0.41 1 d D . P A 1
Cl42 Cl 0.3535(2) 0.89704(10) -0.05987(9) 0.0382(4) Uiso 0.59 1 d D U P B 2
O43 O 0.3143(9) 0.8346(3) -0.1101(3) 0.0503(15) Uiso 0.59 1 d D . P B 2
O44 O 0.5058(7) 0.9340(3) -0.0652(3) 0.0456(13) Uiso 0.59 1 d D . P B 2
O45 O 0.3798(8) 0.8936(4) 0.0023(3) 0.0379(18) Uiso 0.59 1 d D . P B 2
O46 O 0.2279(8) 0.9427(4) -0.0619(3) 0.0343(19) Uiso 0.59 1 d D . P B 2
B47 B 0.3763(10) 0.9825(5) 0.5884(4) 0.016(2) Uiso 0.49 1 d D . P C 1
F48 F 0.5359(7) 1.0002(4) 0.6014(3) 0.0559(18) Uiso 0.49 1 d D . P C 1
F49 F 0.3074(9) 1.0381(3) 0.5973(3) 0.0505(18) Uiso 0.49 1 d D . P C 1
F50 F 0.3351(7) 0.9438(3) 0.6288(3) 0.0365(14) Uiso 0.49 1 d D . P C 1
F51 F 0.2935(8) 0.9297(3) 0.5237(3) 0.0373(15) Uiso 0.49 1 d D . P C 1
Cl47 Cl 0.3702(3) 0.96648(15) 0.58080(13) 0.0389(7) Uiso 0.51 1 d D . P D 2
O48 O 0.5405(8) 0.9789(4) 0.5826(4) 0.0455(17) Uiso 0.51 1 d D . P D 2
O49 O 0.2672(8) 1.0202(3) 0.5931(3) 0.0334(15) Uiso 0.51 1 d D . P D 2
O50 O 0.3427(7) 0.9226(3) 0.6175(3) 0.0307(15) Uiso 0.51 1 d D . P D 2
O51 O 0.3288(12) 0.9266(5) 0.5133(4) 0.063(3) Uiso 0.51 1 d D . P D 2
B52 B 0.1593(12) 0.5972(5) 0.5609(4) 0.015(2) Uiso 0.41 1 d D . P E 1
F53 F 0.2959(9) 0.5620(4) 0.5674(4) 0.037(2) Uiso 0.41 1 d D . P E 1
F54 F 0.2231(12) 0.6703(4) 0.6097(4) 0.071(3) Uiso 0.41 1 d D . P E 1
F55 F 0.0381(11) 0.5748(5) 0.5792(5) 0.073(3) Uiso 0.41 1 d D . P E 1
F56 F 0.1375(9) 0.6027(4) 0.5040(3) 0.0373(19) Uiso 0.41 1 d D . P E 1
Cl52 Cl 0.1903(3) 0.61457(12) 0.56912(10) 0.0393(5) Uiso 0.59 1 d D . P F 2
O53 O 0.3266(8) 0.5746(3) 0.5734(3) 0.0348(18) Uiso 0.59 1 d D . P F 2
O54 O 0.2756(8) 0.6855(3) 0.6077(3) 0.0429(13) Uiso 0.59 1 d D . P F 2
O55 O 0.0662(7) 0.5982(3) 0.5976(3) 0.0478(15) Uiso 0.59 1 d D . P F 2
O56 O 0.1459(8) 0.6225(4) 0.5094(3) 0.0388(17) Uiso 0.59 1 d D . P F 2
B57 B 0.1359(14) 0.5109(5) -0.1033(5) 0.0250(16) Uiso 0.49 1 d D U P G 1
F58 F 0.1658(9) 0.5628(4) -0.1311(3) 0.050(2) Uiso 0.49 1 d D . P G 1
F59 F 0.1812(10) 0.4537(4) -0.1075(4) 0.062(2) Uiso 0.49 1 d D . P G 1
F60 F 0.2137(8) 0.5627(3) -0.0364(3) 0.0405(14) Uiso 0.49 1 d D . P G 1
F61 F -0.0366(8) 0.5139(4) -0.0998(3) 0.0591(19) Uiso 0.49 1 d D . P G 1
Cl57 Cl 0.1290(4) 0.52186(14) -0.09480(13) 0.0410(6) Uiso 0.51 1 d D U P H 2
O58 O 0.1765(8) 0.5462(4) -0.1440(3) 0.0321(16) Uiso 0.51 1 d D . P H 2
O59 O 0.2330(8) 0.4633(3) -0.1070(3) 0.0323(14) Uiso 0.51 1 d D . P H 2
O60 O 0.1574(11) 0.5589(4) -0.0315(3) 0.053(2) Uiso 0.51 1 d D . P H 2
O61 O -0.0371(8) 0.4892(4) -0.1159(3) 0.0466(17) Uiso 0.51 1 d D . P H 2
C62 C 0.5180(10) 0.7999(4) 0.5442(5) 0.110(3) Uani 1 1 d . . . . .
H62A H 0.597357 0.767007 0.541604 0.165 Uiso 1 1 calc R U . . .
H62B H 0.501931 0.818216 0.587916 0.165 Uiso 1 1 calc R U . . .
H62C H 0.559998 0.838356 0.530899 0.165 Uiso 1 1 calc R U . . .
C63 C 0.3656(9) 0.7655(3) 0.5041(4) 0.087(2) Uani 1 1 d . . . . .
H63A H 0.281699 0.797168 0.507977 0.104 Uiso 1 1 calc R U . . .
H63B H 0.325140 0.724337 0.514728 0.104 Uiso 1 1 calc R U . . .
C64 C 0.4031(10) 0.7432(3) 0.4356(3) 0.077(2) Uani 1 1 d . . . . .
N65 N 0.4193(7) 0.7243(3) 0.3850(3) 0.0780(16) Uani 1 1 d . . . . .
C66A C 0.0039(11) 0.6923(5) -0.0590(4) 0.077(2) Uiso 0.74 1 d D . P I 1
H66A H 0.024219 0.671685 -0.101851 0.115 Uiso 0.74 1 calc R U P I 1
H66B H -0.044717 0.655719 -0.044879 0.115 Uiso 0.74 1 calc R U P I 1
H66C H -0.071911 0.726290 -0.059104 0.115 Uiso 0.74 1 calc R U P I 1
C67A C 0.1683(9) 0.7290(4) -0.0136(3) 0.0525(16) Uiso 0.74 1 d D . P I 1
H67A H 0.245373 0.694728 -0.014264 0.063 Uiso 0.74 1 calc R U P I 1
H67B H 0.218163 0.765339 -0.028497 0.063 Uiso 0.74 1 calc R U P I 1
C68A C 0.1454(10) 0.7603(4) 0.0501(3) 0.0492(17) Uiso 0.74 1 d D . P I 1
N69A N 0.1020(12) 0.7793(5) 0.1006(4) 0.074(3) Uiso 0.74 1 d D . P I 1
C66B C 0.114(4) 0.7184(16) -0.0572(10) 0.092(8) Uiso 0.26 1 d D . P J 2
H66D H 0.066526 0.688252 -0.100518 0.137 Uiso 0.26 1 calc R U P J 2
H66E H 0.119267 0.767136 -0.055031 0.137 Uiso 0.26 1 calc R U P J 2
H66F H 0.224798 0.708518 -0.044715 0.137 Uiso 0.26 1 calc R U P J 2
C67B C 0.009(3) 0.7050(13) -0.0138(8) 0.084(8) Uiso 0.26 1 d D . P J 2
H67C H 0.002127 0.655592 -0.016411 0.101 Uiso 0.26 1 calc R U P J 2
H67D H -0.103567 0.714300 -0.026743 0.101 Uiso 0.26 1 calc R U P J 2
C68B C 0.079(3) 0.7505(9) 0.0529(7) 0.046(4) Uiso 0.26 1 d D . P J 2
N69B N 0.142(2) 0.7915(8) 0.1002(7) 0.036(4) Uiso 0.26 1 d D . P J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N2A Fe1A N9A 79.27(13) . . ?
N2A Fe1A N14A 78.95(12) . . ?
N2A Fe1A N22A 172.77(13) . . ?
N2A Fe1A N29A 105.62(12) . . ?
N2A Fe1A N34A 96.06(12) . . ?
N9A Fe1A N14A 158.22(13) . . ?
N9A Fe1A N29A 92.16(13) . . ?
N14A Fe1A N29A 93.30(13) . . ?
N22A Fe1A N9A 95.28(13) . . ?
N22A Fe1A N14A 106.46(12) . . ?
N22A Fe1A N29A 79.16(12) . . ?
N22A Fe1A N34A 78.99(12) . . ?
N34A Fe1A N9A 89.11(13) . . ?
N34A Fe1A N14A 93.57(13) . . ?
N34A Fe1A N29A 158.14(12) . . ?
C3A N2A Fe1A 119.8(3) . . ?
C7A N2A Fe1A 121.3(2) . . ?
C7A N2A C3A 118.6(3) . . ?
N2A C3A C4A 122.3(4) . . ?
N2A C3A N8A 111.2(3) . . ?
C4A C3A N8A 126.5(4) . . ?
C3A C4A H4A 121.1 . . ?
C3A C4A C5A 117.7(4) . . ?
C5A C4A H4A 121.1 . . ?
C4A C5A C6A 120.9(3) . . ?
N18A C5A C4A 117.1(4) . . ?
N18A C5A C6A 122.0(4) . . ?
C5A C6A H6A 122.2 . . ?
C7A C6A C5A 115.6(4) . . ?
C7A C6A H6A 122.2 . . ?
N2A C7A C6A 124.8(3) . . ?
N2A C7A N13A 110.0(3) . . ?
C6A C7A N13A 125.2(3) . . ?
N9A N8A C3A 116.5(3) . . ?
C12A N8A C3A 133.3(4) . . ?
C12A N8A N9A 110.1(3) . . ?
N8A N9A Fe1A 113.1(2) . . ?
C10A N9A Fe1A 140.8(3) . . ?
C10A N9A N8A 105.9(3) . . ?
N9A C10A H10A 125.0 . . ?
N9A C10A C11A 110.0(4) . . ?
C11A C10A H10A 125.0 . . ?
C10A C11A H11A 126.4 . . ?
C12A C11A C10A 107.2(4) . . ?
C12A C11A H11A 126.4 . . ?
N8A C12A H12A 126.6 . . ?
C11A C12A N8A 106.9(4) . . ?
C11A C12A H12A 126.6 . . ?
N14A N13A C7A 116.9(3) . . ?
C17A N13A C7A 131.7(3) . . ?
C17A N13A N14A 111.4(3) . . ?
N13A N14A Fe1A 112.7(2) . . ?
C15A N14A Fe1A 142.4(3) . . ?
C15A N14A N13A 104.9(3) . . ?
N14A C15A H15A 124.5 . . ?
N14A C15A C16A 110.9(4) . . ?
C16A C15A H15A 124.5 . . ?
C15A C16A H16A 126.7 . . ?
C17A C16A C15A 106.7(4) . . ?
C17A C16A H16A 126.7 . . ?
N13A C17A C16A 106.1(4) . . ?
N13A C17A H17A 126.9 . . ?
C16A C17A H17A 126.9 . . ?
C5A N18A H18A 116.9 . . ?
C19A N18A C5A 126.2(4) . . ?
C19A N18A H18A 116.9 . . ?
N18A C19A C21A 113.8(4) . . ?
O20A C19A N18A 123.6(4) . . ?
O20A C19A C21A 122.6(5) . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A N22A Fe1A 120.6(2) . . ?
C23A N22A C27A 118.5(3) . . ?
C27A N22A Fe1A 120.4(2) . . ?
N22A C23A C24A 123.5(3) . . ?
N22A C23A N28A 110.8(3) . . ?
C24A C23A N28A 125.7(3) . . ?
C23A C24A H24A 121.5 . . ?
C23A C24A C25A 117.0(3) . . ?
C25A C24A H24A 121.5 . . ?
C26A C25A C24A 120.4(3) . . ?
N38A C25A C24A 115.7(3) . . ?
N38A C25A C26A 123.8(3) . . ?
C25A C26A H26A 121.7 . . ?
C27A C26A C25A 116.5(3) . . ?
C27A C26A H26A 121.7 . . ?
N22A C27A C26A 123.9(3) . . ?
N22A C27A N33A 110.4(3) . . ?
C26A C27A N33A 125.7(3) . . ?
N29A N28A C23A 116.9(3) . . ?
C32A N28A C23A 132.0(3) . . ?
C32A N28A N29A 111.0(3) . . ?
N28A N29A Fe1A 112.4(2) . . ?
C30A N29A Fe1A 142.4(3) . . ?
C30A N29A N28A 104.9(3) . . ?
N29A C30A H30A 124.4 . . ?
N29A C30A C31A 111.3(3) . . ?
C31A C30A H30A 124.4 . . ?
C30A C31A H31A 126.9 . . ?
C32A C31A C30A 106.1(4) . . ?
C32A C31A H31A 126.9 . . ?
N28A C32A C31A 106.7(4) . . ?
N28A C32A H32A 126.6 . . ?
C31A C32A H32A 126.6 . . ?
N34A N33A C27A 116.5(3) . . ?
C37A N33A C27A 132.7(3) . . ?
C37A N33A N34A 110.7(3) . . ?
N33A N34A Fe1A 113.6(2) . . ?
C35A N34A Fe1A 140.5(3) . . ?
C35A N34A N33A 105.7(3) . . ?
N34A C35A H35A 124.5 . . ?
N34A C35A C36A 110.9(3) . . ?
C36A C35A H35A 124.5 . . ?
C35A C36A H36A 126.9 . . ?
C37A C36A C35A 106.1(4) . . ?
C37A C36A H36A 126.9 . . ?
N33A C37A C36A 106.5(4) . . ?
N33A C37A H37A 126.7 . . ?
C36A C37A H37A 126.7 . . ?
C25A N38A H38A 116.1 . . ?
C39A N38A C25A 127.7(3) . . ?
C39A N38A H38A 116.1 . . ?
N38A C39A C41A 113.4(4) . . ?
O40A C39A N38A 123.0(4) . . ?
O40A C39A C41A 123.6(4) . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
N2B Fe1B N9B 73.61(12) . . ?
N2B Fe1B N14B 73.55(12) . . ?
N2B Fe1B N29B 115.18(12) . . ?
N2B Fe1B N34B 96.06(11) . . ?
N14B Fe1B N9B 146.83(12) . . ?
N22B Fe1B N2B 166.31(12) . . ?
N22B Fe1B N9B 96.25(12) . . ?
N22B Fe1B N14B 116.92(12) . . ?
N22B Fe1B N29B 74.20(11) . . ?
N22B Fe1B N34B 73.98(11) . . ?
N29B Fe1B N9B 95.08(13) . . ?
N29B Fe1B N14B 94.60(13) . . ?
N34B Fe1B N9B 87.74(12) . . ?
N34B Fe1B N14B 100.23(12) . . ?
N34B Fe1B N29B 148.18(11) . . ?
C3B N2B Fe1B 120.7(3) . . ?
C7B N2B Fe1B 121.3(2) . . ?
C7B N2B C3B 118.0(3) . . ?
N2B C3B C4B 123.3(4) . . ?
N2B C3B N8B 113.0(3) . . ?
C4B C3B N8B 123.6(3) . . ?
C3B C4B H4B 121.2 . . ?
C3B C4B C5B 117.5(4) . . ?
C5B C4B H4B 121.2 . . ?
C4B C5B C6B 120.6(3) . . ?
C4B C5B N18B 116.7(4) . . ?
N18B C5B C6B 122.7(4) . . ?
C5B C6B H6B 122.1 . . ?
C7B C6B C5B 115.8(3) . . ?
C7B C6B H6B 122.1 . . ?
N2B C7B C6B 124.8(3) . . ?
N2B C7B N13B 112.2(3) . . ?
C6B C7B N13B 123.1(3) . . ?
N9B N8B C3B 118.3(3) . . ?
N9B N8B C12B 111.1(3) . . ?
C12B N8B C3B 130.6(3) . . ?
N8B N9B Fe1B 113.9(2) . . ?
C10B N9B Fe1B 140.2(3) . . ?
C10B N9B N8B 105.1(3) . . ?
N9B C10B H10B 124.7 . . ?
N9B C10B C11B 110.5(4) . . ?
C11B C10B H10B 124.7 . . ?
C10B C11B H11B 126.6 . . ?
C12B C11B C10B 106.9(4) . . ?
C12B C11B H11B 126.6 . . ?
N8B C12B H12B 126.8 . . ?
C11B C12B N8B 106.4(4) . . ?
C11B C12B H12B 126.8 . . ?
N14B N13B C7B 117.9(3) . . ?
C17B N13B C7B 130.6(3) . . ?
C17B N13B N14B 111.4(3) . . ?
N13B N14B Fe1B 114.8(2) . . ?
C15B N14B Fe1B 140.6(3) . . ?
C15B N14B N13B 104.3(3) . . ?
N14B C15B H15B 124.0 . . ?
N14B C15B C16B 112.0(4) . . ?
C16B C15B H15B 124.0 . . ?
C15B C16B H16B 127.4 . . ?
C17B C16B C15B 105.2(4) . . ?
C17B C16B H16B 127.4 . . ?
N13B C17B C16B 107.1(4) . . ?
N13B C17B H17B 126.4 . . ?
C16B C17B H17B 126.4 . . ?
C5B N18B H18B 116.9 . . ?
C19B N18B C5B 126.3(4) . . ?
C19B N18B H18B 116.9 . . ?
N18B C19B C21B 113.2(4) . . ?
O20B C19B N18B 122.9(4) . . ?
O20B C19B C21B 123.8(4) . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B N22B Fe1B 121.0(2) . . ?
C27B N22B Fe1B 121.1(2) . . ?
C27B N22B C23B 117.9(3) . . ?
N22B C23B C24B 123.9(3) . . ?
N22B C23B N28B 112.4(3) . . ?
C24B C23B N28B 123.7(3) . . ?
C23B C24B H24B 121.4 . . ?
C23B C24B C25B 117.2(3) . . ?
C25B C24B H24B 121.4 . . ?
C26B C25B C24B 120.4(3) . . ?
N38B C25B C24B 116.4(3) . . ?
N38B C25B C26B 123.2(3) . . ?
C25B C26B H26B 122.0 . . ?
C27B C26B C25B 116.0(3) . . ?
C27B C26B H26B 122.0 . . ?
N22B C27B C26B 124.6(3) . . ?
N22B C27B N33B 112.4(3) . . ?
C26B C27B N33B 123.1(3) . . ?
N29B N28B C23B 118.4(3) . . ?
C32B N28B C23B 130.3(3) . . ?
C32B N28B N29B 111.2(3) . . ?
N28B N29B Fe1B 114.1(2) . . ?
C30B N29B Fe1B 141.0(3) . . ?
C30B N29B N28B 104.6(3) . . ?
N29B C30B H30B 124.2 . . ?
N29B C30B C31B 111.6(4) . . ?
C31B C30B H30B 124.2 . . ?
C30B C31B H31B 127.3 . . ?
C32B C31B C30B 105.5(4) . . ?
C32B C31B H31B 127.3 . . ?
N28B C32B C31B 107.1(4) . . ?
N28B C32B H32B 126.4 . . ?
C31B C32B H32B 126.4 . . ?
N34B N33B C27B 117.3(3) . . ?
C37B N33B C27B 131.0(3) . . ?
C37B N33B N34B 111.4(3) . . ?
N33B N34B Fe1B 115.2(2) . . ?
C35B N34B Fe1B 139.2(3) . . ?
C35B N34B N33B 105.1(3) . . ?
N34B C35B H35B 124.6 . . ?
N34B C35B C36B 110.7(3) . . ?
C36B C35B H35B 124.6 . . ?
C35B C36B H36B 126.8 . . ?
C37B C36B C35B 106.4(4) . . ?
C37B C36B H36B 126.8 . . ?
N33B C37B C36B 106.3(4) . . ?
N33B C37B H37B 126.9 . . ?
C36B C37B H37B 126.9 . . ?
C25B N38B H38B 116.1 . . ?
C39B N38B C25B 127.8(3) . . ?
C39B N38B H38B 116.1 . . ?
N38B C39B C41B 112.8(4) . . ?
O40B C39B N38B 123.3(4) . . ?
O40B C39B C41B 123.9(4) . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F43 B42 F44 111.0(9) . . ?
F43 B42 F45 109.7(8) . . ?
F43 B42 F46 114.6(10) . . ?
F45 B42 F44 105.0(8) . . ?
F46 B42 F44 104.5(8) . . ?
F46 B42 F45 111.5(8) . . ?
O43 Cl42 O44 108.3(4) . . ?
O43 Cl42 O45 117.8(4) . . ?
O43 Cl42 O46 112.1(4) . . ?
O44 Cl42 O46 106.7(4) . . ?
O45 Cl42 O44 105.7(4) . . ?
O45 Cl42 O46 105.6(4) . . ?
F48 B47 F50 107.6(7) . . ?
F48 B47 F51 119.5(8) . . ?
F49 B47 F48 108.9(8) . . ?
F49 B47 F50 112.1(7) . . ?
F49 B47 F51 108.8(7) . . ?
F50 B47 F51 99.7(6) . . ?
O48 Cl47 O49 124.1(5) . . ?
O48 Cl47 O50 108.4(4) . . ?
O48 Cl47 O51 94.8(5) . . ?
O49 Cl47 O51 108.2(5) . . ?
O50 Cl47 O49 109.6(4) . . ?
O50 Cl47 O51 110.5(5) . . ?
F53 B52 F54 102.2(8) . . ?
F55 B52 F53 113.8(8) . . ?
F55 B52 F54 104.9(8) . . ?
F55 B52 F56 118.7(9) . . ?
F56 B52 F53 107.5(7) . . ?
F56 B52 F54 108.3(8) . . ?
O53 Cl52 O54 100.1(4) . . ?
O55 Cl52 O53 113.5(4) . . ?
O55 Cl52 O54 107.9(4) . . ?
O55 Cl52 O56 117.7(4) . . ?
O56 Cl52 O53 113.7(4) . . ?
O56 Cl52 O54 101.2(4) . . ?
F58 B57 F60 91.1(7) . . ?
F58 B57 F61 100.2(8) . . ?
F59 B57 F58 135.5(10) . . ?
F59 B57 F60 108.4(8) . . ?
F59 B57 F61 115.2(9) . . ?
F61 B57 F60 98.4(7) . . ?
O58 Cl57 O59 93.7(4) . . ?
O60 Cl57 O58 126.3(5) . . ?
O60 Cl57 O59 110.3(4) . . ?
O60 Cl57 O61 110.3(5) . . ?
O61 Cl57 O58 107.8(4) . . ?
O61 Cl57 O59 105.8(4) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
C62 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C62 C63 C64 105.1(7) . . ?
H63A C63 H63B 108.8 . . ?
C64 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
N65 C64 C63 175.0(8) . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C67A C66A H66A 109.5 . . ?
C67A C66A H66B 109.5 . . ?
C67A C66A H66C 109.5 . . ?
C66A C67A H67A 109.3 . . ?
C66A C67A H67B 109.3 . . ?
H67A C67A H67B 107.9 . . ?
C68A C67A C66A 111.7(7) . . ?
C68A C67A H67A 109.3 . . ?
C68A C67A H67B 109.3 . . ?
N69A C68A C67A 169.3(9) . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C67B C66B H66D 109.5 . . ?
C67B C66B H66E 109.5 . . ?
C67B C66B H66F 109.5 . . ?
C66B C67B H67C 109.5 . . ?
C66B C67B H67D 109.5 . . ?
C66B C67B C68B 110.5(15) . . ?
H67C C67B H67D 108.1 . . ?
C68B C67B H67C 109.5 . . ?
C68B C67B H67D 109.5 . . ?
N69B C68B C67B 170(2) . . ?
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
Fe1A N2A 1.920(3) . ?
Fe1A N9A 1.995(3) . ?
Fe1A N14A 2.000(3) . ?
Fe1A N22A 1.927(3) . ?
Fe1A N29A 2.008(3) . ?
Fe1A N34A 1.982(3) . ?
N2A C3A 1.348(5) . ?
N2A C7A 1.332(5) . ?
C3A C4A 1.374(5) . ?
C3A N8A 1.398(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.399(6) . ?
C5A C6A 1.409(6) . ?
C5A N18A 1.393(5) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.374(5) . ?
C7A N13A 1.413(5) . ?
N8A N9A 1.375(4) . ?
N8A C12A 1.366(5) . ?
N9A C10A 1.330(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.394(6) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.350(7) . ?
C12A H12A 0.9500 . ?
N13A N14A 1.375(4) . ?
N13A C17A 1.357(5) . ?
N14A C15A 1.327(5) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.389(6) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.367(6) . ?
C17A H17A 0.9500 . ?
N18A H18A 0.8800 . ?
N18A C19A 1.369(6) . ?
C19A O20A 1.216(6) . ?
C19A C21A 1.514(6) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
N22A C23A 1.335(4) . ?
N22A C27A 1.337(4) . ?
C23A C24A 1.369(5) . ?
C23A N28A 1.409(4) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.413(5) . ?
C25A C26A 1.399(5) . ?
C25A N38A 1.390(4) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.377(5) . ?
C27A N33A 1.407(4) . ?
N28A N29A 1.381(4) . ?
N28A C32A 1.351(5) . ?
N29A C30A 1.328(5) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.387(6) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.373(6) . ?
C32A H32A 0.9500 . ?
N33A N34A 1.372(4) . ?
N33A C37A 1.357(5) . ?
N34A C35A 1.320(5) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.391(6) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.373(6) . ?
C37A H37A 0.9500 . ?
N38A H38A 0.8800 . ?
N38A C39A 1.378(5) . ?
C39A O40A 1.205(5) . ?
C39A C41A 1.505(5) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
Fe1B N2B 2.108(3) . ?
Fe1B N9B 2.180(3) . ?
Fe1B N14B 2.162(4) . ?
Fe1B N22B 2.091(3) . ?
Fe1B N29B 2.162(3) . ?
Fe1B N34B 2.133(3) . ?
N2B C3B 1.331(5) . ?
N2B C7B 1.329(5) . ?
C3B C4B 1.378(5) . ?
C3B N8B 1.401(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.390(6) . ?
C5B C6B 1.402(5) . ?
C5B N18B 1.393(5) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.381(5) . ?
C7B N13B 1.417(5) . ?
N8B N9B 1.363(4) . ?
N8B C12B 1.367(5) . ?
N9B C10B 1.324(5) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.396(7) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.341(7) . ?
C12B H12B 0.9500 . ?
N13B N14B 1.361(4) . ?
N13B C17B 1.357(5) . ?
N14B C15B 1.336(5) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.387(6) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.366(6) . ?
C17B H17B 0.9500 . ?
N18B H18B 0.8800 . ?
N18B C19B 1.381(6) . ?
C19B O20B 1.205(6) . ?
C19B C21B 1.509(6) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
N22B C23B 1.336(4) . ?
N22B C27B 1.328(4) . ?
C23B C24B 1.362(5) . ?
C23B N28B 1.409(4) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.405(5) . ?
C25B C26B 1.403(5) . ?
C25B N38B 1.392(4) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.381(5) . ?
C27B N33B 1.408(4) . ?
N28B N29B 1.362(4) . ?
N28B C32B 1.356(5) . ?
N29B C30B 1.332(5) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.390(6) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.361(6) . ?
C32B H32B 0.9500 . ?
N33B N34B 1.368(4) . ?
N33B C37B 1.360(5) . ?
N34B C35B 1.330(5) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.396(6) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.366(6) . ?
C37B H37B 0.9500 . ?
N38B H38B 0.8800 . ?
N38B C39B 1.381(5) . ?
C39B O40B 1.199(5) . ?
C39B C41B 1.515(6) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43 1.242(12) . ?
B42 F44 1.491(12) . ?
B42 F45 1.421(11) . ?
B42 F46 1.382(12) . ?
Cl42 O43 1.394(6) . ?
Cl42 O44 1.456(6) . ?
Cl42 O45 1.416(6) . ?
Cl42 O46 1.468(6) . ?
B47 F48 1.305(10) . ?
B47 F49 1.295(10) . ?
B47 F50 1.442(9) . ?
B47 F51 1.537(10) . ?
Cl47 O48 1.408(7) . ?
Cl47 O49 1.439(6) . ?
Cl47 O50 1.425(6) . ?
Cl47 O51 1.462(8) . ?
B52 F53 1.411(11) . ?
B52 F54 1.546(11) . ?
B52 F55 1.250(11) . ?
B52 F56 1.316(10) . ?
Cl52 O53 1.464(6) . ?
Cl52 O54 1.486(6) . ?
Cl52 O55 1.369(6) . ?
Cl52 O56 1.408(6) . ?
B57 F58 1.415(11) . ?
B57 F59 1.242(11) . ?
B57 F60 1.555(11) . ?
B57 F61 1.455(12) . ?
Cl57 O58 1.446(6) . ?
Cl57 O59 1.522(6) . ?
Cl57 O60 1.370(7) . ?
Cl57 O61 1.419(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C63 1.419(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.566(10) . ?
C64 N65 1.126(8) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C66A C67A 1.545(10) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C67A C68A 1.439(8) . ?
C68A N69A 1.214(9) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C66B C67B 1.479(18) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C67B C68B 1.500(15) . ?
C68B N69B 1.146(14) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N18A H18A F46 0.88 1.98 2.793(10) 154.1 . yes
N18A H18A O46 0.88 2.17 2.995(8) 156.6 . yes
N38A H38A F49 0.88 1.94 2.820(7) 177.5 . yes
N38A H38A O49 0.88 2.08 2.948(7) 168.5 . yes
N18B H18B F53 0.88 2.27 3.078(9) 152.6 . yes
N18B H18B O53 0.88 2.02 2.823(8) 152.0 . yes
N38B H38B F59 0.88 1.97 2.849(8) 178.4 . yes
N38B H38B O59 0.88 2.01 2.869(7) 165.4 . yes
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
Fe1A N2A C3A C4A -176.6(3) . . . . ?
Fe1A N2A C3A N8A 3.3(4) . . . . ?
Fe1A N2A C7A C6A 176.8(3) . . . . ?
Fe1A N2A C7A N13A -2.2(4) . . . . ?
Fe1A N9A C10A C11A -172.8(4) . . . . ?
Fe1A N14A C15A C16A 176.8(3) . . . . ?
Fe1A N22A C23A C24A 175.3(3) . . . . ?
Fe1A N22A C23A N28A -3.4(4) . . . . ?
Fe1A N22A C27A C26A -174.0(3) . . . . ?
Fe1A N22A C27A N33A 4.4(4) . . . . ?
Fe1A N29A C30A C31A 172.0(3) . . . . ?
Fe1A N34A C35A C36A -173.4(3) . . . . ?
N2A C3A C4A C5A 0.5(6) . . . . ?
N2A C3A N8A N9A -0.1(5) . . . . ?
N2A C3A N8A C12A -177.6(4) . . . . ?
N2A C7A N13A N14A -0.8(4) . . . . ?
N2A C7A N13A C17A -179.7(4) . . . . ?
C3A N2A C7A C6A 3.3(5) . . . . ?
C3A N2A C7A N13A -175.7(3) . . . . ?
C3A C4A C5A C6A 1.9(6) . . . . ?
C3A C4A C5A N18A -178.7(3) . . . . ?
C3A N8A N9A Fe1A -2.9(4) . . . . ?
C3A N8A N9A C10A -178.8(3) . . . . ?
C3A N8A C12A C11A 177.5(4) . . . . ?
C4A C3A N8A N9A 179.8(4) . . . . ?
C4A C3A N8A C12A 2.3(7) . . . . ?
C4A C5A C6A C7A -1.7(5) . . . . ?
C4A C5A N18A C19A 160.7(4) . . . . ?
C5A C6A C7A N2A -1.0(6) . . . . ?
C5A C6A C7A N13A 177.9(3) . . . . ?
C5A N18A C19A O20A 0.4(8) . . . . ?
C5A N18A C19A C21A -177.6(4) . . . . ?
C6A C5A N18A C19A -20.0(6) . . . . ?
C6A C7A N13A N14A -179.8(3) . . . . ?
C6A C7A N13A C17A 1.3(6) . . . . ?
C7A N2A C3A C4A -3.0(5) . . . . ?
C7A N2A C3A N8A 176.9(3) . . . . ?
C7A N13A N14A Fe1A 3.1(4) . . . . ?
C7A N13A N14A C15A -178.8(3) . . . . ?
C7A N13A C17A C16A 178.7(4) . . . . ?
N8A C3A C4A C5A -179.4(4) . . . . ?
N8A N9A C10A C11A 1.2(5) . . . . ?
N9A N8A C12A C11A -0.1(5) . . . . ?
N9A C10A C11A C12A -1.3(6) . . . . ?
C10A C11A C12A N8A 0.8(5) . . . . ?
C12A N8A N9A Fe1A 175.2(3) . . . . ?
C12A N8A N9A C10A -0.7(4) . . . . ?
N13A N14A C15A C16A -0.3(4) . . . . ?
N14A N13A C17A C16A -0.2(4) . . . . ?
N14A C15A C16A C17A 0.2(5) . . . . ?
C15A C16A C17A N13A 0.0(5) . . . . ?
C17A N13A N14A Fe1A -177.8(3) . . . . ?
C17A N13A N14A C15A 0.3(4) . . . . ?
N18A C5A C6A C7A 179.0(4) . . . . ?
N22A C23A C24A C25A -2.2(5) . . . . ?
N22A C23A N28A N29A 0.6(4) . . . . ?
N22A C23A N28A C32A 175.7(4) . . . . ?
N22A C27A N33A N34A -2.3(4) . . . . ?
N22A C27A N33A C37A -178.0(4) . . . . ?
C23A N22A C27A C26A -2.0(5) . . . . ?
C23A N22A C27A N33A 176.3(3) . . . . ?
C23A C24A C25A C26A -0.3(5) . . . . ?
C23A C24A C25A N38A -177.7(3) . . . . ?
C23A N28A N29A Fe1A 2.1(4) . . . . ?
C23A N28A N29A C30A 177.1(3) . . . . ?
C23A N28A C32A C31A -176.6(4) . . . . ?
C24A C23A N28A N29A -178.0(3) . . . . ?
C24A C23A N28A C32A -2.9(7) . . . . ?
C24A C25A C26A C27A 1.5(6) . . . . ?
C24A C25A N38A C39A -178.1(4) . . . . ?
C25A C26A C27A N22A -0.3(6) . . . . ?
C25A C26A C27A N33A -178.4(3) . . . . ?
C25A N38A C39A O40A 3.3(7) . . . . ?
C25A N38A C39A C41A -176.4(4) . . . . ?
C26A C25A N38A C39A 4.7(7) . . . . ?
C26A C27A N33A N34A 176.1(3) . . . . ?
C26A C27A N33A C37A 0.3(7) . . . . ?
C27A N22A C23A C24A 3.3(5) . . . . ?
C27A N22A C23A N28A -175.3(3) . . . . ?
C27A N33A N34A Fe1A -0.6(4) . . . . ?
C27A N33A N34A C35A -176.1(3) . . . . ?
C27A N33A C37A C36A 174.9(4) . . . . ?
N28A C23A C24A C25A 176.3(3) . . . . ?
N28A N29A C30A C31A -0.4(5) . . . . ?
N29A N28A C32A C31A -1.3(5) . . . . ?
N29A C30A C31A C32A -0.3(5) . . . . ?
C30A C31A C32A N28A 1.0(5) . . . . ?
C32A N28A N29A Fe1A -174.0(3) . . . . ?
C32A N28A N29A C30A 1.0(4) . . . . ?
N33A N34A C35A C36A 0.1(4) . . . . ?
N34A N33A C37A C36A -1.0(5) . . . . ?
N34A C35A C36A C37A -0.7(5) . . . . ?
C35A C36A C37A N33A 1.0(5) . . . . ?
C37A N33A N34A Fe1A 176.0(3) . . . . ?
C37A N33A N34A C35A 0.6(4) . . . . ?
N38A C25A C26A C27A 178.6(3) . . . . ?
Fe1B N2B C3B C4B 179.8(3) . . . . ?
Fe1B N2B C3B N8B -0.5(4) . . . . ?
Fe1B N2B C7B C6B 179.4(3) . . . . ?
Fe1B N2B C7B N13B -0.5(4) . . . . ?
Fe1B N9B C10B C11B 167.6(3) . . . . ?
Fe1B N14B C15B C16B -172.0(3) . . . . ?
Fe1B N22B C23B C24B 179.5(3) . . . . ?
Fe1B N22B C23B N28B -1.2(4) . . . . ?
Fe1B N22B C27B C26B 179.5(3) . . . . ?
Fe1B N22B C27B N33B 0.7(4) . . . . ?
Fe1B N29B C30B C31B -171.7(4) . . . . ?
Fe1B N34B C35B C36B 170.5(3) . . . . ?
N2B C3B C4B C5B 0.9(6) . . . . ?
N2B C3B N8B N9B -4.6(5) . . . . ?
N2B C3B N8B C12B 174.3(4) . . . . ?
N2B C7B N13B N14B 4.9(5) . . . . ?
N2B C7B N13B C17B -177.1(4) . . . . ?
C3B N2B C7B C6B -1.2(5) . . . . ?
C3B N2B C7B N13B 178.8(3) . . . . ?
C3B C4B C5B C6B -1.5(6) . . . . ?
C3B C4B C5B N18B 178.1(4) . . . . ?
C3B N8B N9B Fe1B 7.2(4) . . . . ?
C3B N8B N9B C10B 179.1(3) . . . . ?
C3B N8B C12B C11B -178.2(4) . . . . ?
C4B C3B N8B N9B 175.1(4) . . . . ?
C4B C3B N8B C12B -6.0(7) . . . . ?
C4B C5B C6B C7B 0.8(6) . . . . ?
C4B C5B N18B C19B -158.6(4) . . . . ?
C5B C6B C7B N2B 0.6(6) . . . . ?
C5B C6B C7B N13B -179.5(3) . . . . ?
C5B N18B C19B O20B -2.5(8) . . . . ?
C5B N18B C19B C21B 176.2(4) . . . . ?
C6B C5B N18B C19B 21.0(7) . . . . ?
C6B C7B N13B N14B -175.1(3) . . . . ?
C6B C7B N13B C17B 3.0(6) . . . . ?
C7B N2B C3B C4B 0.4(5) . . . . ?
C7B N2B C3B N8B -179.8(3) . . . . ?
C7B N13B N14B Fe1B -6.8(4) . . . . ?
C7B N13B N14B C15B 178.7(3) . . . . ?
C7B N13B C17B C16B -178.7(4) . . . . ?
N8B C3B C4B C5B -178.8(4) . . . . ?
N8B N9B C10B C11B -0.7(5) . . . . ?
N9B N8B C12B C11B 0.7(5) . . . . ?
N9B C10B C11B C12B 1.2(6) . . . . ?
C10B C11B C12B N8B -1.1(5) . . . . ?
C12B N8B N9B Fe1B -171.9(3) . . . . ?
C12B N8B N9B C10B 0.0(5) . . . . ?
N13B N14B C15B C16B 0.0(5) . . . . ?
N14B N13B C17B C16B -0.5(5) . . . . ?
N14B C15B C16B C17B -0.4(5) . . . . ?
C15B C16B C17B N13B 0.5(5) . . . . ?
C17B N13B N14B Fe1B 174.8(3) . . . . ?
C17B N13B N14B C15B 0.3(4) . . . . ?
N18B C5B C6B C7B -178.7(4) . . . . ?
N22B C23B C24B C25B 1.4(6) . . . . ?
N22B C23B N28B N29B 2.5(5) . . . . ?
N22B C23B N28B C32B -173.0(4) . . . . ?
N22B C27B N33B N34B -1.7(5) . . . . ?
N22B C27B N33B C37B 172.5(4) . . . . ?
C23B N22B C27B C26B 0.4(5) . . . . ?
C23B N22B C27B N33B -178.4(3) . . . . ?
C23B C24B C25B C26B -0.6(6) . . . . ?
C23B C24B C25B N38B 177.8(3) . . . . ?
C23B N28B N29B Fe1B -2.6(4) . . . . ?
C23B N28B N29B C30B -177.4(4) . . . . ?
C23B N28B C32B C31B 176.8(4) . . . . ?
C24B C23B N28B N29B -178.2(3) . . . . ?
C24B C23B N28B C32B 6.3(6) . . . . ?
C24B C25B C26B C27B -0.2(6) . . . . ?
C24B C25B N38B C39B 175.4(4) . . . . ?
C25B C26B C27B N22B 0.4(6) . . . . ?
C25B C26B C27B N33B 179.1(3) . . . . ?
C25B N38B C39B O40B -5.2(8) . . . . ?
C25B N38B C39B C41B 175.6(4) . . . . ?
C26B C25B N38B C39B -6.3(7) . . . . ?
C26B C27B N33B N34B 179.5(3) . . . . ?
C26B C27B N33B C37B -6.4(7) . . . . ?
C27B N22B C23B C24B -1.4(5) . . . . ?
C27B N22B C23B N28B 177.9(3) . . . . ?
C27B N33B N34B Fe1B 1.9(4) . . . . ?
C27B N33B N34B C35B 175.3(3) . . . . ?
C27B N33B C37B C36B -174.1(4) . . . . ?
N28B C23B C24B C25B -177.7(3) . . . . ?
N28B N29B C30B C31B 0.8(5) . . . . ?
N29B N28B C32B C31B 1.0(5) . . . . ?
N29B C30B C31B C32B -0.2(6) . . . . ?
C30B C31B C32B N28B -0.5(6) . . . . ?
C32B N28B N29B Fe1B 173.7(3) . . . . ?
C32B N28B N29B C30B -1.1(5) . . . . ?
N33B N34B C35B C36B -0.4(5) . . . . ?
N34B N33B C37B C36B 0.3(5) . . . . ?
N34B C35B C36B C37B 0.6(6) . . . . ?
C35B C36B C37B N33B -0.5(5) . . . . ?
C37B N33B N34B Fe1B -173.4(3) . . . . ?
C37B N33B N34B C35B 0.0(4) . . . . ?
N38B C25B C26B C27B -178.5(4) . . . . ?
C66A C67A C68A N69A 19(5) . . . . ?
