#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/80/7128048.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_7128048
loop_
_publ_author_name
'Galadzhun, Iurii'
'Kulmaczewski, Rafal'
'Shahid, Namrah'
'Cespedes, Oscar'
'Howard, Mark J.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 The flexibility of long chain substituents influences spin-crossover in
 isomorphous lipid bilayer crystals.
;
_journal_issue                   33
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4039
_journal_page_last               4042
_journal_paper_doi               10.1039/d1cc01073e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C46 H66 Fe N10, 2(B F4)'
_chemical_formula_sum            'C46 H66 B2 F8 Fe N10'
_chemical_formula_weight         988.56
_chemical_name_systematic
Bis-[2-(4-dodecylpyrazol-1-yl)-6-(pyrazol-1-yl)pyridine]iron(II)ditetrafluoroborate
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-07-18
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2021-02-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.198(2)
_cell_angle_beta                 97.749(2)
_cell_angle_gamma                90.119(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8639(2)
_cell_length_b                   15.2602(3)
_cell_length_c                   30.1058(6)
_cell_measurement_reflns_used    15793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.554
_cell_measurement_theta_min      0.66
_cell_volume                     4905.63(17)
_computing_cell_refinement       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Diamond Light Source station I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1643
_diffrn_reflns_av_unetI/netI     0.2344
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            57066
_diffrn_reflns_theta_full        24.62
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         0.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2002).  University of Gottingen, Germany.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-dichloroethane/pentane'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         23637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                9791
_reflns_number_total             23637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc01073e2.cif
_cod_data_source_block           ig14C12MFe
_cod_depositor_comments
'Adding full bibliography for 7128045--7128048.cif.'
_cod_original_cell_volume        4905.63(16)
_cod_database_code               7128048
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18A(H18A,H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,
 H22B), C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B),
 C27A(H27A,H27B), C28A(H28A,H28B), C46A(H46A,H46B), C47A(H47A,H47B), C48A(H48A,
 H48B), C49A(H49A,H49B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B),
 C53A(H53A,H53B), C54A(H54A,H54B), C55A(H55A,H55B), C56A(H56A,H56B), C18B(H18C,
 H18D), C19B(H19C,H19D), C20B(H20C,H20D), C21B(H21C,H21D), C22B(H22C,H22D),
 C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,
 H27D), C28B(H28C,H28D), C46B(H46C,H46D), C47B(H47C,H47D), C48B(H48C,H48D),
 C49B(H49C,H49D), C50B(H50C,H50D), C51B(H51C,H51D), C52B(H52C,H52D), C53B(H53C,
 H53D), C54B(H54C,H54D), C55B(H55C,H55D), C56B(H56C,H56D)
2.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C10A(H10A), C11A(H11A), C12A(H12A), C15A(H15A),
 C17A(H17A), C32A(H32A), C33A(H33A), C34A(H34A), C38A(H38A), C39A(H39A),
 C40A(H40A), C43A(H43A), C45A(H45A), C4B(H4B), C5B(H5B), C6B(H6B), C10B(H10B),
 C11B(H11B), C12B(H12B), C15B(H15B), C17B(H17B), C32B(H32B), C33B(H33B),
 C34B(H34B), C38B(H38B), C39B(H39B), C40B(H40B), C43B(H43B), C45B(H45B)
2.c Idealised Me refined as rotating group:
 C29A(H29A,H29B,H29C), C57A(H57A,H57B,H57C), C29B(H29D,H29E,H29F), C57B(H57D,
 H57E,H57F)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.21925(5) 0.46551(3) 0.86743(2) 0.03000(16) Uani 1 1 d . . .
N2A N 0.1101(3) 0.57975(19) 0.86370(11) 0.0291(7) Uani 1 1 d . . .
C3A C 0.0218(4) 0.5965(3) 0.89041(14) 0.0315(9) Uani 1 1 d . . .
C4A C -0.0416(4) 0.6754(2) 0.89420(14) 0.0332(10) Uani 1 1 d . . .
H4A H -0.1053 0.6853 0.9129 0.040 Uiso 1 1 calc R . .
C5A C -0.0060(4) 0.7388(3) 0.86901(14) 0.0374(10) Uani 1 1 d . . .
H5A H -0.0455 0.7943 0.8710 0.045 Uiso 1 1 calc R . .
C6A C 0.0851(4) 0.7242(3) 0.84101(14) 0.0351(10) Uani 1 1 d . . .
H6A H 0.1085 0.7679 0.8237 0.042 Uiso 1 1 calc R . .
C7A C 0.1399(4) 0.6427(2) 0.83958(14) 0.0303(9) Uani 1 1 d . . .
N8A N 0.0029(3) 0.5263(2) 0.91477(11) 0.0307(8) Uani 1 1 d . . .
N9A N 0.0902(3) 0.46188(19) 0.91670(11) 0.0310(8) Uani 1 1 d . . .
C10A C 0.0485(4) 0.4065(3) 0.94312(14) 0.0359(10) Uani 1 1 d . . .
H10A H 0.0903 0.3551 0.9513 0.043 Uiso 1 1 calc R . .
C11A C -0.0627(4) 0.4343(3) 0.95668(15) 0.0419(11) Uani 1 1 d . . .
H11A H -0.1105 0.4057 0.9750 0.050 Uiso 1 1 calc R . .
C12A C -0.0909(4) 0.5103(3) 0.93884(15) 0.0378(10) Uani 1 1 d . . .
H12A H -0.1618 0.5454 0.9424 0.045 Uiso 1 1 calc R . .
N13A N 0.2294(3) 0.6156(2) 0.81158(11) 0.0311(8) Uani 1 1 d . . .
N14A N 0.2818(3) 0.5348(2) 0.81443(11) 0.0317(8) Uani 1 1 d . . .
C15A C 0.3591(4) 0.5271(3) 0.78339(14) 0.0340(10) Uani 1 1 d . . .
H15A H 0.4099 0.4774 0.7778 0.041 Uiso 1 1 calc R . .
C16A C 0.3566(4) 0.6022(3) 0.75962(15) 0.0350(10) Uani 1 1 d . . .
C17A C 0.2745(4) 0.6570(3) 0.77888(14) 0.0342(10) Uani 1 1 d . . .
H17A H 0.2523 0.7139 0.7711 0.041 Uiso 1 1 calc R . .
C18A C 0.4308(4) 0.6179(3) 0.72287(15) 0.0379(10) Uani 1 1 d . . .
H18A H 0.4046 0.5742 0.6961 0.045 Uiso 1 1 calc R . .
H18B H 0.5196 0.6085 0.7332 0.045 Uiso 1 1 calc R . .
C19A C 0.4162(4) 0.7098(3) 0.70938(16) 0.0429(11) Uani 1 1 d . . .
H19A H 0.4326 0.7534 0.7368 0.052 Uiso 1 1 calc R . .
H19B H 0.3292 0.7167 0.6957 0.052 Uiso 1 1 calc R . .
C20A C 0.5027(4) 0.7297(3) 0.67600(15) 0.0415(11) Uani 1 1 d . . .
H20A H 0.5892 0.7208 0.6896 0.050 Uiso 1 1 calc R . .
H20B H 0.4950 0.7928 0.6717 0.050 Uiso 1 1 calc R . .
C21A C 0.4797(4) 0.6741(3) 0.62952(15) 0.0408(11) Uani 1 1 d . . .
H21A H 0.4900 0.6109 0.6333 0.049 Uiso 1 1 calc R . .
H21B H 0.3930 0.6819 0.6157 0.049 Uiso 1 1 calc R . .
C22A C 0.5680(4) 0.6995(3) 0.59785(15) 0.0387(10) Uani 1 1 d . . .
H22A H 0.5580 0.7630 0.5947 0.046 Uiso 1 1 calc R . .
H22B H 0.6543 0.6916 0.6120 0.046 Uiso 1 1 calc R . .
C23A C 0.5499(4) 0.6475(3) 0.55107(14) 0.0366(10) Uani 1 1 d . . .
H23A H 0.4644 0.6562 0.5364 0.044 Uiso 1 1 calc R . .
H23B H 0.5591 0.5838 0.5539 0.044 Uiso 1 1 calc R . .
C24A C 0.6416(4) 0.6745(3) 0.52123(15) 0.0378(10) Uani 1 1 d . . .
H24A H 0.7268 0.6656 0.5361 0.045 Uiso 1 1 calc R . .
H24B H 0.6328 0.7385 0.5190 0.045 Uiso 1 1 calc R . .
C25A C 0.6269(4) 0.6249(3) 0.47362(15) 0.0383(10) Uani 1 1 d . . .
H25A H 0.6364 0.5609 0.4756 0.046 Uiso 1 1 calc R . .
H25B H 0.5418 0.6336 0.4586 0.046 Uiso 1 1 calc R . .
C26A C 0.7198(4) 0.6540(3) 0.44472(14) 0.0363(10) Uani 1 1 d . . .
H26A H 0.7116 0.7183 0.4437 0.044 Uiso 1 1 calc R . .
H26B H 0.8046 0.6440 0.4597 0.044 Uiso 1 1 calc R . .
C27A C 0.7065(4) 0.6079(3) 0.39666(14) 0.0387(10) Uani 1 1 d . . .
H27A H 0.6217 0.6173 0.3816 0.046 Uiso 1 1 calc R . .
H27B H 0.7162 0.5436 0.3975 0.046 Uiso 1 1 calc R . .
C28A C 0.8002(4) 0.6398(3) 0.36887(15) 0.0405(11) Uani 1 1 d . . .
H28A H 0.8848 0.6270 0.3829 0.049 Uiso 1 1 calc R . .
H28B H 0.7941 0.7047 0.3696 0.049 Uiso 1 1 calc R . .
C29A C 0.7819(5) 0.5976(3) 0.31983(16) 0.0504(12) Uani 1 1 d . . .
H29A H 0.7899 0.5334 0.3187 0.076 Uiso 1 1 calc R . .
H29B H 0.8450 0.6209 0.3038 0.076 Uiso 1 1 calc R . .
H29C H 0.6990 0.6111 0.3054 0.076 Uiso 1 1 calc R . .
N30A N 0.3102(3) 0.3429(2) 0.86326(11) 0.0302(8) Uani 1 1 d . . .
C31A C 0.4162(4) 0.3326(2) 0.88984(14) 0.0312(9) Uani 1 1 d . . .
C32A C 0.4736(4) 0.2525(3) 0.89257(15) 0.0352(10) Uani 1 1 d . . .
H32A H 0.5497 0.2474 0.9116 0.042 Uiso 1 1 calc R . .
C33A C 0.4142(4) 0.1802(3) 0.86606(14) 0.0349(10) Uani 1 1 d . . .
H33A H 0.4503 0.1237 0.8671 0.042 Uiso 1 1 calc R . .
C34A C 0.3040(4) 0.1875(3) 0.83808(14) 0.0338(10) Uani 1 1 d . . .
H34A H 0.2629 0.1376 0.8201 0.041 Uiso 1 1 calc R . .
C35A C 0.2568(4) 0.2710(2) 0.83754(14) 0.0304(9) Uani 1 1 d . . .
N36A N 0.4623(3) 0.4124(2) 0.91560(11) 0.0301(8) Uani 1 1 d . . .
N37A N 0.3890(3) 0.4852(2) 0.91484(11) 0.0318(8) Uani 1 1 d . . .
C38A C 0.4579(4) 0.5488(3) 0.94183(14) 0.0382(11) Uani 1 1 d . . .
H38A H 0.4315 0.6077 0.9486 0.046 Uiso 1 1 calc R . .
C39A C 0.5733(4) 0.5175(3) 0.95878(15) 0.0368(10) Uani 1 1 d . . .
H39A H 0.6382 0.5503 0.9782 0.044 Uiso 1 1 calc R . .
C40A C 0.5741(4) 0.4309(3) 0.94196(14) 0.0363(10) Uani 1 1 d . . .
H40A H 0.6396 0.3909 0.9474 0.044 Uiso 1 1 calc R . .
N41A N 0.1481(3) 0.2906(2) 0.81007(11) 0.0308(8) Uani 1 1 d . . .
N42A N 0.1081(3) 0.3757(2) 0.81197(11) 0.0311(8) Uani 1 1 d . . .
C43A C 0.0096(4) 0.3729(3) 0.78066(14) 0.0332(10) Uani 1 1 d . . .
H43A H -0.0385 0.4230 0.7746 0.040 Uiso 1 1 calc R . .
C44A C -0.0161(4) 0.2869(3) 0.75722(14) 0.0335(9) Uani 1 1 d . . .
C45A C 0.0750(4) 0.2358(3) 0.77745(14) 0.0321(9) Uani 1 1 d . . .
H45A H 0.0850 0.1741 0.7700 0.038 Uiso 1 1 calc R . .
C46A C -0.1216(4) 0.2589(3) 0.72068(15) 0.0394(10) Uani 1 1 d . . .
H46A H -0.1127 0.2896 0.6942 0.047 Uiso 1 1 calc R . .
H46B H -0.2006 0.2775 0.7316 0.047 Uiso 1 1 calc R . .
C47A C -0.1284(4) 0.1593(3) 0.70580(15) 0.0408(11) Uani 1 1 d . . .
H47A H -0.2116 0.1441 0.6887 0.049 Uiso 1 1 calc R . .
H47B H -0.1206 0.1288 0.7332 0.049 Uiso 1 1 calc R . .
C48A C -0.0294(4) 0.1230(3) 0.67642(15) 0.0401(11) Uani 1 1 d . . .
H48A H 0.0538 0.1418 0.6925 0.048 Uiso 1 1 calc R . .
H48B H -0.0337 0.0577 0.6730 0.048 Uiso 1 1 calc R . .
C49A C -0.0427(4) 0.1529(3) 0.62939(15) 0.0401(10) Uani 1 1 d . . .
H49A H -0.1282 0.1389 0.6140 0.048 Uiso 1 1 calc R . .
H49B H -0.0302 0.2178 0.6326 0.048 Uiso 1 1 calc R . .
C50A C 0.0494(4) 0.1091(3) 0.60033(15) 0.0387(10) Uani 1 1 d . . .
H50A H 0.0381 0.0442 0.5981 0.046 Uiso 1 1 calc R . .
H50B H 0.1346 0.1242 0.6157 0.046 Uiso 1 1 calc R . .
C51A C 0.0379(4) 0.1352(3) 0.55260(15) 0.0409(11) Uani 1 1 d . . .
H51A H -0.0472 0.1202 0.5372 0.049 Uiso 1 1 calc R . .
H51B H 0.0497 0.2000 0.5547 0.049 Uiso 1 1 calc R . .
C52A C 0.1307(4) 0.0905(3) 0.52411(15) 0.0382(10) Uani 1 1 d . . .
H52A H 0.2157 0.1062 0.5394 0.046 Uiso 1 1 calc R . .
H52B H 0.1196 0.0257 0.5224 0.046 Uiso 1 1 calc R . .
C53A C 0.1189(4) 0.1151(3) 0.47646(15) 0.0395(10) Uani 1 1 d . . .
H53A H 0.1300 0.1799 0.4781 0.047 Uiso 1 1 calc R . .
H53B H 0.0340 0.0993 0.4611 0.047 Uiso 1 1 calc R . .
C54A C 0.2128(4) 0.0698(3) 0.44816(15) 0.0403(11) Uani 1 1 d . . .
H54A H 0.2976 0.0865 0.4634 0.048 Uiso 1 1 calc R . .
H54B H 0.2028 0.0050 0.4472 0.048 Uiso 1 1 calc R . .
C55A C 0.2010(4) 0.0923(3) 0.39979(15) 0.0394(10) Uani 1 1 d . . .
H55A H 0.1161 0.0759 0.3845 0.047 Uiso 1 1 calc R . .
H55B H 0.2121 0.1569 0.4006 0.047 Uiso 1 1 calc R . .
C56A C 0.2950(4) 0.0455(3) 0.37222(15) 0.0421(11) Uani 1 1 d . . .
H56A H 0.2869 -0.0190 0.3727 0.051 Uiso 1 1 calc R . .
H56B H 0.3799 0.0643 0.3867 0.051 Uiso 1 1 calc R . .
C57A C 0.2789(5) 0.0643(3) 0.32313(16) 0.0490(12) Uani 1 1 d . . .
H57A H 0.1953 0.0455 0.3085 0.073 Uiso 1 1 calc R . .
H57B H 0.3408 0.0317 0.3071 0.073 Uiso 1 1 calc R . .
H57C H 0.2903 0.1278 0.3223 0.073 Uiso 1 1 calc R . .
Fe1B Fe 0.71983(5) 0.96834(3) 0.86774(2) 0.03030(16) Uani 1 1 d . . .
N2B N 0.6101(3) 0.8525(2) 0.86438(11) 0.0297(8) Uani 1 1 d . . .
C3B C 0.5214(4) 0.8490(3) 0.89091(13) 0.0311(9) Uani 1 1 d . . .
C4B C 0.4574(4) 0.7722(3) 0.89492(14) 0.0345(10) Uani 1 1 d . . .
H4B H 0.3943 0.7717 0.9139 0.041 Uiso 1 1 calc R . .
C5B C 0.4915(4) 0.6962(3) 0.86949(15) 0.0397(11) Uani 1 1 d . . .
H5B H 0.4508 0.6419 0.8712 0.048 Uiso 1 1 calc R . .
C6B C 0.5838(4) 0.6971(3) 0.84143(14) 0.0351(10) Uani 1 1 d . . .
H6B H 0.6075 0.6447 0.8244 0.042 Uiso 1 1 calc R . .
C7B C 0.6383(4) 0.7772(2) 0.83979(13) 0.0303(9) Uani 1 1 d . . .
N8B N 0.5035(3) 0.9316(2) 0.91496(12) 0.0337(8) Uani 1 1 d . . .
N9B N 0.5911(3) 0.9973(2) 0.91672(12) 0.0341(8) Uani 1 1 d . . .
C10B C 0.5505(4) 1.0659(3) 0.94325(14) 0.0367(10) Uani 1 1 d . . .
H10B H 0.5932 1.1211 0.9516 0.044 Uiso 1 1 calc R . .
C11B C 0.4379(5) 1.0449(3) 0.95669(16) 0.0442(12) Uani 1 1 d . . .
H11B H 0.3898 1.0827 0.9748 0.053 Uiso 1 1 calc R . .
C12B C 0.4099(4) 0.9596(3) 0.93884(16) 0.0416(11) Uani 1 1 d . . .
H12B H 0.3388 0.9262 0.9424 0.050 Uiso 1 1 calc R . .
N13B N 0.7294(3) 0.7906(2) 0.81232(11) 0.0319(8) Uani 1 1 d . . .
N14B N 0.7812(3) 0.8728(2) 0.81441(11) 0.0313(8) Uani 1 1 d . . .
C15B C 0.8573(4) 0.8647(3) 0.78334(14) 0.0344(10) Uani 1 1 d . . .
H15B H 0.9081 0.9116 0.7776 0.041 Uiso 1 1 calc R . .
C16B C 0.8545(4) 0.7796(3) 0.76002(14) 0.0357(10) Uani 1 1 d . . .
C17B C 0.7719(4) 0.7330(3) 0.77911(14) 0.0348(10) Uani 1 1 d . . .
H17B H 0.7485 0.6725 0.7709 0.042 Uiso 1 1 calc R . .
C18B C 0.9290(4) 0.7444(3) 0.72293(15) 0.0401(11) Uani 1 1 d . . .
H18C H 0.9020 0.7737 0.6958 0.048 Uiso 1 1 calc R . .
H18D H 1.0179 0.7598 0.7329 0.048 Uiso 1 1 calc R . .
C19B C 0.9153(5) 0.6455(3) 0.71037(15) 0.0427(11) Uani 1 1 d . . .
H19C H 0.8283 0.6308 0.6969 0.051 Uiso 1 1 calc R . .
H19D H 0.9326 0.6166 0.7381 0.051 Uiso 1 1 calc R . .
C20B C 1.0019(4) 0.6088(3) 0.67700(15) 0.0400(11) Uani 1 1 d . . .
H20C H 0.9939 0.5436 0.6727 0.048 Uiso 1 1 calc R . .
H20D H 1.0886 0.6245 0.6905 0.048 Uiso 1 1 calc R . .
C21B C 0.9788(4) 0.6414(3) 0.63065(14) 0.0370(10) Uani 1 1 d . . .
H21C H 0.8919 0.6270 0.6170 0.044 Uiso 1 1 calc R . .
H21D H 0.9900 0.7065 0.6344 0.044 Uiso 1 1 calc R . .
C22B C 1.0665(4) 0.5999(3) 0.59895(15) 0.0391(10) Uani 1 1 d . . .
H22C H 1.1530 0.6142 0.6131 0.047 Uiso 1 1 calc R . .
H22D H 1.0553 0.5349 0.5957 0.047 Uiso 1 1 calc R . .
C23B C 1.0490(4) 0.6291(3) 0.55205(14) 0.0372(10) Uani 1 1 d . . .
H23C H 1.0598 0.6941 0.5549 0.045 Uiso 1 1 calc R . .
H23D H 0.9633 0.6138 0.5373 0.045 Uiso 1 1 calc R . .
C24B C 1.1409(4) 0.5858(3) 0.52244(15) 0.0367(10) Uani 1 1 d . . .
H24C H 1.2262 0.6004 0.5378 0.044 Uiso 1 1 calc R . .
H24D H 1.1293 0.5209 0.5199 0.044 Uiso 1 1 calc R . .
C25B C 1.1305(4) 0.6122(3) 0.47519(15) 0.0379(10) Uani 1 1 d . . .
H25C H 1.0452 0.5983 0.4596 0.045 Uiso 1 1 calc R . .
H25D H 1.1443 0.6768 0.4774 0.045 Uiso 1 1 calc R . .
C26B C 1.2227(4) 0.5657(3) 0.44719(15) 0.0382(10) Uani 1 1 d . . .
H26C H 1.2078 0.5012 0.4451 0.046 Uiso 1 1 calc R . .
H26D H 1.3074 0.5788 0.4635 0.046 Uiso 1 1 calc R . .
C27B C 1.2190(4) 0.5899(3) 0.39953(15) 0.0383(10) Uani 1 1 d . . .
H27C H 1.1344 0.5777 0.3830 0.046 Uiso 1 1 calc R . .
H27D H 1.2365 0.6540 0.4012 0.046 Uiso 1 1 calc R . .
C28B C 1.3118(4) 0.5393(3) 0.37340(15) 0.0395(10) Uani 1 1 d . . .
H28C H 1.2933 0.4753 0.3714 0.047 Uiso 1 1 calc R . .
H28D H 1.3962 0.5507 0.3903 0.047 Uiso 1 1 calc R . .
C29B C 1.3109(5) 0.5639(3) 0.32591(16) 0.0488(12) Uani 1 1 d . . .
H29D H 1.2287 0.5503 0.3085 0.073 Uiso 1 1 calc R . .
H29E H 1.3737 0.5299 0.3111 0.073 Uiso 1 1 calc R . .
H29F H 1.3296 0.6271 0.3276 0.073 Uiso 1 1 calc R . .
N30B N 0.8108(3) 1.0890(2) 0.86348(11) 0.0296(8) Uani 1 1 d . . .
C31B C 0.9174(4) 1.1121(2) 0.89002(14) 0.0304(9) Uani 1 1 d . . .
C32B C 0.9744(4) 1.1941(3) 0.89224(14) 0.0334(10) Uani 1 1 d . . .
H32B H 1.0511 1.2088 0.9109 0.040 Uiso 1 1 calc R . .
C33B C 0.9145(4) 1.2536(3) 0.86609(14) 0.0361(10) Uani 1 1 d . . .
H33B H 0.9499 1.3110 0.8672 0.043 Uiso 1 1 calc R . .
C34B C 0.8039(4) 1.2311(2) 0.83823(14) 0.0334(10) Uani 1 1 d . . .
H34B H 0.7625 1.2717 0.8202 0.040 Uiso 1 1 calc R . .
C35B C 0.7571(4) 1.1476(2) 0.83793(14) 0.0302(9) Uani 1 1 d . . .
N36B N 0.9633(3) 1.0458(2) 0.91563(11) 0.0301(8) Uani 1 1 d . . .
N37B N 0.8893(3) 0.9720(2) 0.91491(11) 0.0324(8) Uani 1 1 d . . .
C38B C 0.9586(4) 0.9225(3) 0.94187(14) 0.0356(10) Uani 1 1 d . . .
H38B H 0.9325 0.8668 0.9486 0.043 Uiso 1 1 calc R . .
C39B C 1.0731(4) 0.9623(3) 0.95881(15) 0.0371(10) Uani 1 1 d . . .
H39B H 1.1376 0.9393 0.9784 0.045 Uiso 1 1 calc R . .
C40B C 1.0748(4) 1.0409(3) 0.94182(14) 0.0360(10) Uani 1 1 d . . .
H40B H 1.1405 1.0837 0.9472 0.043 Uiso 1 1 calc R . .
N41B N 0.6484(3) 1.1146(2) 0.81037(11) 0.0311(8) Uani 1 1 d . . .
N42B N 0.6095(3) 1.0295(2) 0.81279(12) 0.0315(8) Uani 1 1 d . . .
C43B C 0.5101(4) 1.0163(3) 0.78079(14) 0.0358(10) Uani 1 1 d . . .
H43B H 0.4628 0.9628 0.7744 0.043 Uiso 1 1 calc R . .
C44B C 0.4835(4) 1.0906(3) 0.75771(14) 0.0347(10) Uani 1 1 d . . .
C45B C 0.5738(4) 1.1521(3) 0.77762(14) 0.0336(10) Uani 1 1 d . . .
H45B H 0.5829 1.2102 0.7700 0.040 Uiso 1 1 calc R . .
C46B C 0.3780(4) 1.1002(3) 0.72144(15) 0.0382(10) Uani 1 1 d . . .
H46C H 0.2994 1.0863 0.7325 0.046 Uiso 1 1 calc R . .
H46D H 0.3869 1.0563 0.6950 0.046 Uiso 1 1 calc R . .
C47B C 0.3692(4) 1.1918(3) 0.70622(15) 0.0420(11) Uani 1 1 d . . .
H47C H 0.3763 1.2364 0.7334 0.050 Uiso 1 1 calc R . .
H47D H 0.2859 1.1974 0.6890 0.050 Uiso 1 1 calc R . .
C48B C 0.4674(4) 1.2136(3) 0.67701(15) 0.0406(11) Uani 1 1 d . . .
H48C H 0.4625 1.2772 0.6733 0.049 Uiso 1 1 calc R . .
H48D H 0.5506 1.2037 0.6933 0.049 Uiso 1 1 calc R . .
C49B C 0.4555(4) 1.1603(3) 0.63024(15) 0.0407(11) Uani 1 1 d . . .
H49C H 0.3701 1.1657 0.6147 0.049 Uiso 1 1 calc R . .
H49D H 0.4688 1.0972 0.6336 0.049 Uiso 1 1 calc R . .
C50B C 0.5480(4) 1.1903(3) 0.60103(15) 0.0386(10) Uani 1 1 d . . .
H50C H 0.5357 1.2539 0.5985 0.046 Uiso 1 1 calc R . .
H50D H 0.6332 1.1840 0.6166 0.046 Uiso 1 1 calc R . .
C51B C 0.5383(4) 1.1405(3) 0.55391(14) 0.0388(10) Uani 1 1 d . . .
H51C H 0.4532 1.1466 0.5383 0.047 Uiso 1 1 calc R . .
H51D H 0.5513 1.0770 0.5563 0.047 Uiso 1 1 calc R . .
C52B C 0.6306(4) 1.1716(3) 0.52526(14) 0.0362(10) Uani 1 1 d . . .
H52C H 0.6171 1.2351 0.5230 0.043 Uiso 1 1 calc R . .
H52D H 0.7155 1.1661 0.5413 0.043 Uiso 1 1 calc R . .
C53B C 0.6250(4) 1.1233(3) 0.47796(15) 0.0395(10) Uani 1 1 d . . .
H53C H 0.5399 1.1275 0.4619 0.047 Uiso 1 1 calc R . .
H53D H 0.6414 1.0601 0.4800 0.047 Uiso 1 1 calc R . .
C54B C 0.7165(4) 1.1586(3) 0.45054(14) 0.0369(10) Uani 1 1 d . . .
H54C H 0.8013 1.1551 0.4670 0.044 Uiso 1 1 calc R . .
H54D H 0.6994 1.2217 0.4485 0.044 Uiso 1 1 calc R . .
C55B C 0.7142(4) 1.1106(3) 0.40275(15) 0.0398(10) Uani 1 1 d . . .
H55C H 0.7325 1.0475 0.4046 0.048 Uiso 1 1 calc R . .
H55D H 0.6296 1.1137 0.3861 0.048 Uiso 1 1 calc R . .
C56B C 0.8064(4) 1.1487(3) 0.37671(15) 0.0413(11) Uani 1 1 d . . .
H56C H 0.8906 1.1463 0.3938 0.050 Uiso 1 1 calc R . .
H56D H 0.7874 1.2117 0.3749 0.050 Uiso 1 1 calc R . .
C57B C 0.8074(5) 1.1017(3) 0.32895(16) 0.0484(12) Uani 1 1 d . . .
H57D H 0.8289 1.0397 0.3304 0.073 Uiso 1 1 calc R . .
H57E H 0.8691 1.1304 0.3143 0.073 Uiso 1 1 calc R . .
H57F H 0.7250 1.1049 0.3115 0.073 Uiso 1 1 calc R . .
B58 B 0.1815(5) 0.9504(3) 0.80816(19) 0.0405(13) Uani 1 1 d . . .
F59 F 0.1018(3) 0.94156(19) 0.83928(10) 0.0616(8) Uani 1 1 d . . .
F60 F 0.2982(3) 0.97647(18) 0.83078(10) 0.0587(8) Uani 1 1 d . . .
F61 F 0.1874(3) 0.86989(16) 0.78165(9) 0.0637(9) Uani 1 1 d . . .
F62 F 0.1388(3) 1.01363(17) 0.78078(10) 0.0648(8) Uani 1 1 d . . .
B63 B -0.3175(5) 0.4539(3) 0.80906(19) 0.0416(13) Uani 1 1 d . . .
F64 F -0.3976(3) 0.4766(2) 0.84013(10) 0.0643(8) Uani 1 1 d . . .
F65 F -0.2017(3) 0.43974(18) 0.83106(10) 0.0599(8) Uani 1 1 d . . .
F66 F -0.3593(3) 0.37749(17) 0.78097(10) 0.0670(9) Uani 1 1 d . . .
F67 F -0.3138(3) 0.52251(16) 0.78260(9) 0.0609(8) Uani 1 1 d . . .
B68 B 0.2064(5) 0.7454(3) 0.99474(18) 0.0371(12) Uani 1 1 d . . .
F69 F 0.0827(2) 0.76458(17) 0.99458(9) 0.0502(7) Uani 1 1 d . . .
F70 F 0.2647(2) 0.75102(17) 1.03937(9) 0.0502(7) Uani 1 1 d . . .
F71 F 0.2186(3) 0.66000(16) 0.97354(10) 0.0558(7) Uani 1 1 d . . .
F72 F 0.2642(2) 0.80486(16) 0.97253(10) 0.0507(7) Uani 1 1 d . . .
B73 B 0.7068(5) 0.7511(3) 0.99513(18) 0.0364(12) Uani 1 1 d . . .
F74 F 0.5824(2) 0.73181(16) 0.99448(9) 0.0476(6) Uani 1 1 d . . .
F75 F 0.7650(2) 0.76741(17) 1.03929(9) 0.0499(7) Uani 1 1 d . . .
F76 F 0.7646(3) 0.68187(16) 0.97216(10) 0.0539(7) Uani 1 1 d . . .
F77 F 0.7188(3) 0.82697(17) 0.97398(10) 0.0553(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3525 0.8017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0167 0.0096 '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 73.69(12) . . ?
N2A Fe1A N14A 73.32(12) . . ?
N2A Fe1A N37A 114.17(12) . . ?
N2A Fe1A N42A 98.62(12) . . ?
N9A Fe1A N14A 146.98(12) . . ?
N9A Fe1A N42A 96.40(12) . . ?
N14A Fe1A N42A 87.21(12) . . ?
N30A Fe1A N2A 171.81(13) . . ?
N30A Fe1A N9A 107.00(12) . . ?
N30A Fe1A N14A 105.46(12) . . ?
N30A Fe1A N37A 73.96(12) . . ?
N30A Fe1A N42A 73.19(12) . . ?
N37A Fe1A N9A 97.65(12) . . ?
N37A Fe1A N14A 96.91(13) . . ?
N37A Fe1A N42A 146.79(12) . . ?
C3A N2A Fe1A 120.6(2) . . ?
C3A N2A C7A 118.3(3) . . ?
C7A N2A Fe1A 120.4(3) . . ?
N2A C3A C4A 123.6(4) . . ?
N2A C3A N8A 112.3(3) . . ?
C4A C3A N8A 124.1(4) . . ?
C3A C4A H4A 122.1 . . ?
C5A C4A C3A 115.8(4) . . ?
C5A C4A H4A 122.1 . . ?
C4A C5A H5A 118.8 . . ?
C6A C5A C4A 122.5(4) . . ?
C6A C5A H5A 118.8 . . ?
C5A C6A H6A 121.8 . . ?
C7A C6A C5A 116.3(4) . . ?
C7A C6A H6A 121.8 . . ?
N2A C7A C6A 123.5(4) . . ?
N2A C7A N13A 112.7(3) . . ?
C6A C7A N13A 123.7(4) . . ?
N9A N8A C3A 118.3(3) . . ?
C12A N8A C3A 130.4(3) . . ?
C12A N8A N9A 111.3(3) . . ?
N8A N9A Fe1A 113.5(2) . . ?
C10A N9A Fe1A 140.4(3) . . ?
C10A N9A N8A 104.3(3) . . ?
N9A C10A H10A 124.5 . . ?
N9A C10A C11A 111.1(4) . . ?
C11A C10A H10A 124.5 . . ?
C10A C11A H11A 126.5 . . ?
C12A C11A C10A 106.9(4) . . ?
C12A C11A H11A 126.5 . . ?
N8A C12A H12A 126.8 . . ?
C11A C12A N8A 106.4(4) . . ?
C11A C12A H12A 126.8 . . ?
N14A N13A C7A 118.7(3) . . ?
N14A N13A C17A 110.9(3) . . ?
C17A N13A C7A 130.3(3) . . ?
N13A N14A Fe1A 113.5(2) . . ?
C15A N14A Fe1A 141.7(3) . . ?
C15A N14A N13A 104.7(3) . . ?
N14A C15A H15A 124.0 . . ?
N14A C15A C16A 112.0(3) . . ?
C16A C15A H15A 124.0 . . ?
C15A C16A C18A 127.5(4) . . ?
C17A C16A C15A 104.3(4) . . ?
C17A C16A C18A 128.2(4) . . ?
N13A C17A H17A 126.0 . . ?
C16A C17A N13A 108.0(4) . . ?
C16A C17A H17A 126.0 . . ?
C16A C18A H18A 109.0 . . ?
C16A C18A H18B 109.0 . . ?
C16A C18A C19A 113.0(4) . . ?
H18A C18A H18B 107.8 . . ?
C19A C18A H18A 109.0 . . ?
C19A C18A H18B 109.0 . . ?
C18A C19A H19A 108.9 . . ?
C18A C19A H19B 108.9 . . ?
C18A C19A C20A 113.2(4) . . ?
H19A C19A H19B 107.8 . . ?
C20A C19A H19A 108.9 . . ?
C20A C19A H19B 108.9 . . ?
C19A C20A H20A 108.4 . . ?
C19A C20A H20B 108.4 . . ?
C19A C20A C21A 115.5(4) . . ?
H20A C20A H20B 107.5 . . ?
C21A C20A H20A 108.4 . . ?
C21A C20A H20B 108.4 . . ?
C20A C21A H21A 109.2 . . ?
C20A C21A H21B 109.2 . . ?
H21A C21A H21B 107.9 . . ?
C22A C21A C20A 112.2(4) . . ?
C22A C21A H21A 109.2 . . ?
C22A C21A H21B 109.2 . . ?
C21A C22A H22A 108.5 . . ?
C21A C22A H22B 108.5 . . ?
H22A C22A H22B 107.5 . . ?
C23A C22A C21A 115.1(4) . . ?
C23A C22A H22A 108.5 . . ?
C23A C22A H22B 108.5 . . ?
C22A C23A H23A 109.0 . . ?
C22A C23A H23B 109.0 . . ?
C22A C23A C24A 112.9(4) . . ?
H23A C23A H23B 107.8 . . ?
C24A C23A H23A 109.0 . . ?
C24A C23A H23B 109.0 . . ?
C23A C24A H24A 108.5 . . ?
C23A C24A H24B 108.5 . . ?
C23A C24A C25A 115.1(4) . . ?
H24A C24A H24B 107.5 . . ?
C25A C24A H24A 108.5 . . ?
C25A C24A H24B 108.5 . . ?
C24A C25A H25A 108.9 . . ?
C24A C25A H25B 108.9 . . ?
H25A C25A H25B 107.7 . . ?
C26A C25A C24A 113.6(4) . . ?
C26A C25A H25A 108.9 . . ?
C26A C25A H25B 108.9 . . ?
C25A C26A H26A 108.4 . . ?
C25A C26A H26B 108.4 . . ?
H26A C26A H26B 107.5 . . ?
C27A C26A C25A 115.4(4) . . ?
C27A C26A H26A 108.4 . . ?
C27A C26A H26B 108.4 . . ?
C26A C27A H27A 108.9 . . ?
C26A C27A H27B 108.9 . . ?
C26A C27A C28A 113.5(4) . . ?
H27A C27A H27B 107.7 . . ?
C28A C27A H27A 108.9 . . ?
C28A C27A H27B 108.9 . . ?
C27A C28A H28A 108.9 . . ?
C27A C28A H28B 108.9 . . ?
C27A C28A C29A 113.5(4) . . ?
H28A C28A H28B 107.7 . . ?
C29A C28A H28A 108.9 . . ?
C29A C28A H28B 108.9 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C31A N30A Fe1A 120.6(3) . . ?
C31A N30A C35A 117.8(3) . . ?
C35A N30A Fe1A 121.2(3) . . ?
N30A C31A C32A 123.9(4) . . ?
N30A C31A N36A 112.5(3) . . ?
C32A C31A N36A 123.6(4) . . ?
C31A C32A H32A 121.9 . . ?
C31A C32A C33A 116.3(4) . . ?
C33A C32A H32A 121.9 . . ?
C32A C33A H33A 119.0 . . ?
C32A C33A C34A 122.0(4) . . ?
C34A C33A H33A 119.0 . . ?
C33A C34A H34A 121.7 . . ?
C35A C34A C33A 116.5(4) . . ?
C35A C34A H34A 121.7 . . ?
N30A C35A C34A 123.6(4) . . ?
N30A C35A N41A 112.5(3) . . ?
C34A C35A N41A 123.9(4) . . ?
N37A N36A C31A 118.4(3) . . ?
C40A N36A C31A 129.8(3) . . ?
C40A N36A N37A 111.8(3) . . ?
N36A N37A Fe1A 114.0(2) . . ?
C38A N37A Fe1A 141.5(3) . . ?
C38A N37A N36A 104.0(3) . . ?
N37A C38A H38A 124.3 . . ?
N37A C38A C39A 111.5(4) . . ?
C39A C38A H38A 124.3 . . ?
C38A C39A H39A 126.9 . . ?
C40A C39A C38A 106.1(4) . . ?
C40A C39A H39A 126.9 . . ?
N36A C40A H40A 126.7 . . ?
C39A C40A N36A 106.6(4) . . ?
C39A C40A H40A 126.7 . . ?
N42A N41A C35A 119.7(3) . . ?
N42A N41A C45A 111.3(3) . . ?
C45A N41A C35A 128.8(3) . . ?
N41A N42A Fe1A 112.2(2) . . ?
C43A N42A Fe1A 142.7(3) . . ?
C43A N42A N41A 104.9(3) . . ?
N42A C43A H43A 123.7 . . ?
N42A C43A C44A 112.6(3) . . ?
C44A C43A H43A 123.7 . . ?
C43A C44A C46A 127.2(4) . . ?
C45A C44A C43A 103.7(4) . . ?
C45A C44A C46A 129.0(4) . . ?
N41A C45A C44A 107.5(3) . . ?
N41A C45A H45A 126.3 . . ?
C44A C45A H45A 126.3 . . ?
C44A C46A H46A 108.9 . . ?
C44A C46A H46B 108.9 . . ?
C44A C46A C47A 113.4(3) . . ?
H46A C46A H46B 107.7 . . ?
C47A C46A H46A 108.9 . . ?
C47A C46A H46B 108.9 . . ?
C46A C47A H47A 108.4 . . ?
C46A C47A H47B 108.4 . . ?
C46A C47A C48A 115.6(4) . . ?
H47A C47A H47B 107.4 . . ?
C48A C47A H47A 108.4 . . ?
C48A C47A H47B 108.4 . . ?
C47A C48A H48A 108.6 . . ?
C47A C48A H48B 108.6 . . ?
H48A C48A H48B 107.6 . . ?
C49A C48A C47A 114.6(4) . . ?
C49A C48A H48A 108.6 . . ?
C49A C48A H48B 108.6 . . ?
C48A C49A H49A 109.1 . . ?
C48A C49A H49B 109.1 . . ?
H49A C49A H49B 107.8 . . ?
C50A C49A C48A 112.6(3) . . ?
C50A C49A H49A 109.1 . . ?
C50A C49A H49B 109.1 . . ?
C49A C50A H50A 108.6 . . ?
C49A C50A H50B 108.6 . . ?
C49A C50A C51A 114.6(4) . . ?
H50A C50A H50B 107.6 . . ?
C51A C50A H50A 108.6 . . ?
C51A C50A H50B 108.6 . . ?
C50A C51A H51A 108.8 . . ?
C50A C51A H51B 108.8 . . ?
H51A C51A H51B 107.7 . . ?
C52A C51A C50A 113.7(4) . . ?
C52A C51A H51A 108.8 . . ?
C52A C51A H51B 108.8 . . ?
C51A C52A H52A 108.7 . . ?
C51A C52A H52B 108.7 . . ?
H52A C52A H52B 107.6 . . ?
C53A C52A C51A 114.1(3) . . ?
C53A C52A H52A 108.7 . . ?
C53A C52A H52B 108.7 . . ?
C52A C53A H53A 108.8 . . ?
C52A C53A H53B 108.8 . . ?
C52A C53A C54A 113.6(3) . . ?
H53A C53A H53B 107.7 . . ?
C54A C53A H53A 108.8 . . ?
C54A C53A H53B 108.8 . . ?
C53A C54A H54A 108.6 . . ?
C53A C54A H54B 108.6 . . ?
H54A C54A H54B 107.6 . . ?
C55A C54A C53A 114.5(4) . . ?
C55A C54A H54A 108.6 . . ?
C55A C54A H54B 108.6 . . ?
C54A C55A H55A 108.9 . . ?
C54A C55A H55B 108.9 . . ?
H55A C55A H55B 107.7 . . ?
C56A C55A C54A 113.4(4) . . ?
C56A C55A H55A 108.9 . . ?
C56A C55A H55B 108.9 . . ?
C55A C56A H56A 108.9 . . ?
C55A C56A H56B 108.9 . . ?
C55A C56A C57A 113.3(4) . . ?
H56A C56A H56B 107.7 . . ?
C57A C56A H56A 108.9 . . ?
C57A C56A H56B 108.9 . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
C56A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
N2B Fe1B N9B 73.81(13) . . ?
N2B Fe1B N14B 73.53(12) . . ?
N2B Fe1B N30B 171.81(13) . . ?
N2B Fe1B N37B 114.00(12) . . ?
N2B Fe1B N42B 98.52(12) . . ?
N9B Fe1B N14B 147.28(13) . . ?
N9B Fe1B N42B 95.97(13) . . ?
N14B Fe1B N42B 86.87(12) . . ?
N30B Fe1B N9B 106.49(13) . . ?
N30B Fe1B N14B 105.54(13) . . ?
N30B Fe1B N37B 74.17(12) . . ?
N30B Fe1B N42B 73.29(12) . . ?
N37B Fe1B N9B 97.86(13) . . ?
N37B Fe1B N14B 97.09(12) . . ?
N37B Fe1B N42B 147.07(12) . . ?
C3B N2B Fe1B 120.8(3) . . ?
C3B N2B C7B 118.1(3) . . ?
C7B N2B Fe1B 120.5(3) . . ?
N2B C3B C4B 123.8(4) . . ?
N2B C3B N8B 111.8(3) . . ?
C4B C3B N8B 124.3(4) . . ?
C3B C4B H4B 122.1 . . ?
C5B C4B C3B 115.7(4) . . ?
C5B C4B H4B 122.1 . . ?
C4B C5B H5B 118.9 . . ?
C4B C5B C6B 122.1(4) . . ?
C6B C5B H5B 118.9 . . ?
C5B C6B H6B 121.7 . . ?
C7B C6B C5B 116.5(4) . . ?
C7B C6B H6B 121.7 . . ?
N2B C7B C6B 123.6(4) . . ?
N2B C7B N13B 112.3(3) . . ?
C6B C7B N13B 124.0(4) . . ?
N9B N8B C3B 118.7(3) . . ?
C12B N8B C3B 130.0(4) . . ?
C12B N8B N9B 111.2(3) . . ?
N8B N9B Fe1B 113.2(2) . . ?
C10B N9B Fe1B 140.6(3) . . ?
C10B N9B N8B 104.5(3) . . ?
N9B C10B H10B 124.6 . . ?
N9B C10B C11B 110.8(4) . . ?
C11B C10B H10B 124.6 . . ?
C10B C11B H11B 126.7 . . ?
C12B C11B C10B 106.6(4) . . ?
C12B C11B H11B 126.7 . . ?
N8B C12B H12B 126.6 . . ?
C11B C12B N8B 106.8(4) . . ?
C11B C12B H12B 126.6 . . ?
N14B N13B C7B 119.4(3) . . ?
N14B N13B C17B 110.9(3) . . ?
C17B N13B C7B 129.5(3) . . ?
N13B N14B Fe1B 113.0(2) . . ?
C15B N14B Fe1B 142.2(3) . . ?
C15B N14B N13B 104.7(3) . . ?
N14B C15B H15B 123.7 . . ?
N14B C15B C16B 112.5(4) . . ?
C16B C15B H15B 123.7 . . ?
C15B C16B C18B 128.1(4) . . ?
C17B C16B C15B 105.0(4) . . ?
C17B C16B C18B 126.9(4) . . ?
N13B C17B H17B 126.6 . . ?
C16B C17B N13B 106.9(4) . . ?
C16B C17B H17B 126.6 . . ?
C16B C18B H18C 109.0 . . ?
C16B C18B H18D 109.0 . . ?
H18C C18B H18D 107.8 . . ?
C19B C18B C16B 113.1(4) . . ?
C19B C18B H18C 109.0 . . ?
C19B C18B H18D 109.0 . . ?
C18B C19B H19C 109.0 . . ?
C18B C19B H19D 109.0 . . ?
C18B C19B C20B 112.9(4) . . ?
H19C C19B H19D 107.8 . . ?
C20B C19B H19C 109.0 . . ?
C20B C19B H19D 109.0 . . ?
C19B C20B H20C 108.5 . . ?
C19B C20B H20D 108.5 . . ?
C19B C20B C21B 115.2(4) . . ?
H20C C20B H20D 107.5 . . ?
C21B C20B H20C 108.5 . . ?
C21B C20B H20D 108.5 . . ?
C20B C21B H21C 109.2 . . ?
C20B C21B H21D 109.2 . . ?
H21C C21B H21D 107.9 . . ?
C22B C21B C20B 112.0(3) . . ?
C22B C21B H21C 109.2 . . ?
C22B C21B H21D 109.2 . . ?
C21B C22B H22C 108.5 . . ?
C21B C22B H22D 108.5 . . ?
H22C C22B H22D 107.5 . . ?
C23B C22B C21B 115.1(3) . . ?
C23B C22B H22C 108.5 . . ?
C23B C22B H22D 108.5 . . ?
C22B C23B H23C 109.2 . . ?
C22B C23B H23D 109.2 . . ?
C22B C23B C24B 112.1(3) . . ?
H23C C23B H23D 107.9 . . ?
C24B C23B H23C 109.2 . . ?
C24B C23B H23D 109.2 . . ?
C23B C24B H24C 108.4 . . ?
C23B C24B H24D 108.4 . . ?
H24C C24B H24D 107.5 . . ?
C25B C24B C23B 115.4(3) . . ?
C25B C24B H24C 108.4 . . ?
C25B C24B H24D 108.4 . . ?
C24B C25B H25C 109.0 . . ?
C24B C25B H25D 109.0 . . ?
H25C C25B H25D 107.8 . . ?
C26B C25B C24B 112.9(3) . . ?
C26B C25B H25C 109.0 . . ?
C26B C25B H25D 109.0 . . ?
C25B C26B H26C 108.3 . . ?
C25B C26B H26D 108.3 . . ?
C25B C26B C27B 115.9(4) . . ?
H26C C26B H26D 107.4 . . ?
C27B C26B H26C 108.3 . . ?
C27B C26B H26D 108.3 . . ?
C26B C27B H27C 109.0 . . ?
C26B C27B H27D 109.0 . . ?
H27C C27B H27D 107.8 . . ?
C28B C27B C26B 112.7(3) . . ?
C28B C27B H27C 109.0 . . ?
C28B C27B H27D 109.0 . . ?
C27B C28B H28C 108.9 . . ?
C27B C28B H28D 108.9 . . ?
C27B C28B C29B 113.4(4) . . ?
H28C C28B H28D 107.7 . . ?
C29B C28B H28C 108.9 . . ?
C29B C28B H28D 108.9 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31B N30B Fe1B 120.2(2) . . ?
C31B N30B C35B 118.4(3) . . ?
C35B N30B Fe1B 121.0(3) . . ?
N30B C31B C32B 122.8(3) . . ?
N30B C31B N36B 113.1(3) . . ?
C32B C31B N36B 124.1(4) . . ?
C31B C32B H32B 121.5 . . ?
C33B C32B C31B 117.0(4) . . ?
C33B C32B H32B 121.5 . . ?
C32B C33B H33B 119.4 . . ?
C32B C33B C34B 121.2(4) . . ?
C34B C33B H33B 119.4 . . ?
C33B C34B H34B 121.5 . . ?
C35B C34B C33B 116.9(4) . . ?
C35B C34B H34B 121.5 . . ?
N30B C35B C34B 123.6(4) . . ?
N30B C35B N41B 113.1(3) . . ?
C34B C35B N41B 123.3(3) . . ?
N37B N36B C31B 118.2(3) . . ?
C40B N36B C31B 129.7(3) . . ?
C40B N36B N37B 112.1(3) . . ?
N36B N37B Fe1B 113.9(2) . . ?
C38B N37B Fe1B 142.1(3) . . ?
C38B N37B N36B 103.5(3) . . ?
N37B C38B H38B 124.0 . . ?
N37B C38B C39B 111.9(4) . . ?
C39B C38B H38B 124.0 . . ?
C38B C39B H39B 126.8 . . ?
C40B C39B C38B 106.4(4) . . ?
C40B C39B H39B 126.8 . . ?
N36B C40B C39B 106.1(4) . . ?
N36B C40B H40B 126.9 . . ?
C39B C40B H40B 126.9 . . ?
N42B N41B C35B 118.5(3) . . ?
C45B N41B C35B 130.0(3) . . ?
C45B N41B N42B 111.3(3) . . ?
N41B N42B Fe1B 112.9(2) . . ?
C43B N42B Fe1B 143.1(3) . . ?
C43B N42B N41B 103.9(3) . . ?
N42B C43B H43B 123.6 . . ?
N42B C43B C44B 112.9(4) . . ?
C44B C43B H43B 123.6 . . ?
C43B C44B C46B 127.3(4) . . ?
C45B C44B C43B 104.1(4) . . ?
C45B C44B C46B 128.6(4) . . ?
N41B C45B C44B 107.8(3) . . ?
N41B C45B H45B 126.1 . . ?
C44B C45B H45B 126.1 . . ?
C44B C46B H46C 108.7 . . ?
C44B C46B H46D 108.7 . . ?
C44B C46B C47B 114.2(4) . . ?
H46C C46B H46D 107.6 . . ?
C47B C46B H46C 108.7 . . ?
C47B C46B H46D 108.7 . . ?
C46B C47B H47C 108.5 . . ?
C46B C47B H47D 108.5 . . ?
C46B C47B C48B 115.1(4) . . ?
H47C C47B H47D 107.5 . . ?
C48B C47B H47C 108.5 . . ?
C48B C47B H47D 108.5 . . ?
C47B C48B H48C 108.5 . . ?
C47B C48B H48D 108.5 . . ?
H48C C48B H48D 107.5 . . ?
C49B C48B C47B 115.0(4) . . ?
C49B C48B H48C 108.5 . . ?
C49B C48B H48D 108.5 . . ?
C48B C49B H49C 109.0 . . ?
C48B C49B H49D 109.0 . . ?
C48B C49B C50B 112.8(4) . . ?
H49C C49B H49D 107.8 . . ?
C50B C49B H49C 109.0 . . ?
C50B C49B H49D 109.0 . . ?
C49B C50B H50C 108.5 . . ?
C49B C50B H50D 108.5 . . ?
H50C C50B H50D 107.5 . . ?
C51B C50B C49B 114.9(4) . . ?
C51B C50B H50C 108.5 . . ?
C51B C50B H50D 108.5 . . ?
C50B C51B H51C 108.7 . . ?
C50B C51B H51D 108.7 . . ?
C50B C51B C52B 114.2(4) . . ?
H51C C51B H51D 107.6 . . ?
C52B C51B H51C 108.7 . . ?
C52B C51B H51D 108.7 . . ?
C51B C52B H52C 108.3 . . ?
C51B C52B H52D 108.3 . . ?
H52C C52B H52D 107.4 . . ?
C53B C52B C51B 116.1(4) . . ?
C53B C52B H52C 108.3 . . ?
C53B C52B H52D 108.3 . . ?
C52B C53B H53C 108.8 . . ?
C52B C53B H53D 108.8 . . ?
C52B C53B C54B 113.8(4) . . ?
H53C C53B H53D 107.7 . . ?
C54B C53B H53C 108.8 . . ?
C54B C53B H53D 108.8 . . ?
C53B C54B H54C 108.5 . . ?
C53B C54B H54D 108.5 . . ?
C53B C54B C55B 115.1(4) . . ?
H54C C54B H54D 107.5 . . ?
C55B C54B H54C 108.5 . . ?
C55B C54B H54D 108.5 . . ?
C54B C55B H55C 109.0 . . ?
C54B C55B H55D 109.0 . . ?
H55C C55B H55D 107.8 . . ?
C56B C55B C54B 113.0(4) . . ?
C56B C55B H55C 109.0 . . ?
C56B C55B H55D 109.0 . . ?
C55B C56B H56C 108.7 . . ?
C55B C56B H56D 108.7 . . ?
C55B C56B C57B 114.4(4) . . ?
H56C C56B H56D 107.6 . . ?
C57B C56B H56C 108.7 . . ?
C57B C56B H56D 108.7 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
F59 B58 F60 109.2(4) . . ?
F59 B58 F61 108.7(4) . . ?
F59 B58 F62 110.3(4) . . ?
F61 B58 F60 110.5(4) . . ?
F61 B58 F62 109.2(4) . . ?
F62 B58 F60 109.0(4) . . ?
F64 B63 F66 110.5(4) . . ?
F64 B63 F67 108.2(4) . . ?
F65 B63 F64 109.7(4) . . ?
F65 B63 F66 109.0(4) . . ?
F65 B63 F67 110.9(4) . . ?
F66 B63 F67 108.5(4) . . ?
F69 B68 F70 109.4(4) . . ?
F69 B68 F71 109.9(4) . . ?
F69 B68 F72 110.5(3) . . ?
F71 B68 F70 108.8(3) . . ?
F72 B68 F70 108.8(4) . . ?
F72 B68 F71 109.4(4) . . ?
F74 B73 F75 110.2(4) . . ?
F74 B73 F76 110.8(4) . . ?
F74 B73 F77 109.3(4) . . ?
F75 B73 F76 109.4(4) . . ?
F75 B73 F77 108.6(4) . . ?
F76 B73 F77 108.6(4) . . ?
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 2.117(3) . ?
Fe1A N9A 2.180(3) . ?
Fe1A N14A 2.199(3) . ?
Fe1A N30A 2.115(3) . ?
Fe1A N37A 2.170(3) . ?
Fe1A N42A 2.236(3) . ?
N2A C3A 1.338(5) . ?
N2A C7A 1.339(5) . ?
C3A C4A 1.387(5) . ?
C3A N8A 1.402(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.386(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.385(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.378(5) . ?
C7A N13A 1.400(5) . ?
N8A N9A 1.368(4) . ?
N8A C12A 1.366(5) . ?
N9A C10A 1.348(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.378(6) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.356(6) . ?
C12A H12A 0.9500 . ?
N13A N14A 1.367(4) . ?
N13A C17A 1.376(5) . ?
N14A C15A 1.334(5) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.423(5) . ?
C16A C17A 1.361(6) . ?
C16A C18A 1.496(6) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.511(5) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.522(6) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.532(6) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.522(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.515(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.517(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.523(6) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.518(6) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.516(6) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.518(6) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.522(7) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
N30A C31A 1.332(5) . ?
N30A C35A 1.344(5) . ?
C31A C32A 1.379(5) . ?
C31A N36A 1.411(5) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.382(6) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.382(6) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.375(5) . ?
C35A N41A 1.403(5) . ?
N36A N37A 1.369(4) . ?
N36A C40A 1.367(5) . ?
N37A C38A 1.341(5) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.397(6) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.356(6) . ?
C40A H40A 0.9500 . ?
N41A N42A 1.367(4) . ?
N41A C45A 1.369(5) . ?
N42A C43A 1.324(5) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.419(6) . ?
C44A C45A 1.385(5) . ?
C44A C46A 1.499(6) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.527(6) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.544(6) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.529(6) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.519(6) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.528(6) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.519(6) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.517(6) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.528(6) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54A C55A 1.526(6) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C55A C56A 1.525(6) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C56A C57A 1.528(6) . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
Fe1B N2B 2.114(3) . ?
Fe1B N9B 2.173(4) . ?
Fe1B N14B 2.203(3) . ?
Fe1B N30B 2.115(3) . ?
Fe1B N37B 2.164(3) . ?
Fe1B N42B 2.214(3) . ?
N2B C3B 1.337(5) . ?
N2B C7B 1.345(5) . ?
C3B C4B 1.388(5) . ?
C3B N8B 1.400(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.387(6) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.396(6) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.368(5) . ?
C7B N13B 1.402(5) . ?
N8B N9B 1.373(5) . ?
N8B C12B 1.362(5) . ?
N9B C10B 1.347(5) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.388(6) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.361(6) . ?
C12B H12B 0.9500 . ?
N13B N14B 1.365(4) . ?
N13B C17B 1.375(5) . ?
N14B C15B 1.324(5) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.395(6) . ?
C16B C17B 1.371(6) . ?
C16B C18B 1.512(6) . ?
C17B H17B 0.9500 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.511(6) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.525(6) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.529(6) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.522(6) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.521(6) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.525(6) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.516(6) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.516(6) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.521(6) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.516(6) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.521(6) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
N30B C31B 1.335(5) . ?
N30B C35B 1.335(5) . ?
C31B C32B 1.384(5) . ?
C31B N36B 1.401(5) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.382(6) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.385(6) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.369(5) . ?
C35B N41B 1.402(5) . ?
N36B N37B 1.378(4) . ?
N36B C40B 1.360(5) . ?
N37B C38B 1.336(5) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.387(6) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.363(6) . ?
C40B H40B 0.9500 . ?
N41B N42B 1.379(4) . ?
N41B C45B 1.372(5) . ?
N42B C43B 1.343(5) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.412(6) . ?
C44B C45B 1.379(6) . ?
C44B C46B 1.493(6) . ?
C45B H45B 0.9500 . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.525(6) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.532(6) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C49B 1.525(6) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.527(6) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.513(6) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.519(6) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.513(6) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.513(6) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C54B C55B 1.527(6) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C55B C56B 1.510(6) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C56B C57B 1.526(6) . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
B58 F59 1.377(6) . ?
B58 F60 1.388(6) . ?
B58 F61 1.385(6) . ?
B58 F62 1.387(6) . ?
B63 F64 1.376(6) . ?
B63 F65 1.371(6) . ?
B63 F66 1.389(6) . ?
B63 F67 1.396(6) . ?
B68 F69 1.376(5) . ?
B68 F70 1.398(6) . ?
B68 F71 1.392(6) . ?
B68 F72 1.389(5) . ?
B73 F74 1.380(6) . ?
B73 F75 1.386(6) . ?
B73 F76 1.388(6) . ?
B73 F77 1.403(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352618
