#------------------------------------------------------------------------------
#$Date: 2021-06-29 04:34:20 +0300 (Tue, 29 Jun 2021) $
#$Revision: 266758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563752.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_1563752
loop_
_publ_author_name
'Singh, Sandhya'
'Brooker, Sally'
_publ_section_title
;
 Correlations between ligand field \DO, spin crossover T1/2 and redox
 potential Epa in a family of five dinuclear helicates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01458G
_journal_year                    2021
_chemical_formula_moiety
'2(C72 H78 Fe2 N24 O6), 8(B F4), 11(C H3 N O2)'
_chemical_formula_sum            'C155 H189 B8 F32 Fe4 N59 O34'
_chemical_formula_weight         4340.52
_chemical_name_systematic        '[Fe2(L4OIm-meta)3](BF4)4'
_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     dual
_audit_creation_date             2021-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.820(2)
_cell_angle_beta                 101.815(2)
_cell_angle_gamma                93.092(2)
_cell_formula_units_Z            1
_cell_length_a                   12.7611(3)
_cell_length_b                   15.2423(5)
_cell_length_c                   25.9116(7)
_cell_measurement_reflns_used    18125
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.8640
_cell_measurement_theta_min      3.6920
_cell_volume                     4916.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  14.00   1.00   27.50    --   -9.35 -99.00   0.00   29
  2  ω    -23.00   4.00   1.00   27.50    --   -9.35  38.00  30.00   27
  3  ω    -30.00  19.00   1.00   27.50    --   -9.35  77.00 -30.00   49
  4  ω    -11.00  20.00   1.00   27.50    --   -9.35  77.00  30.00   31
  5  ω    -41.00  12.00   1.00   27.50    --   -9.35 -77.00 150.00   53
  6  ω    -41.00  20.00   1.00   27.50    --   -9.35  77.00 -90.00   61
  7  ω      4.00  30.00   1.00   27.50    --   -9.35  38.00-120.00   26
  8  ω    -63.00  33.00   1.00   27.50    --    9.98 -38.00  60.00   96
  9  ω    -53.00   3.00   1.00   27.50    --    9.98 -38.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0172718000
_diffrn_orient_matrix_UB_12      0.0437001000
_diffrn_orient_matrix_UB_13      -0.0039786000
_diffrn_orient_matrix_UB_21      0.0341731000
_diffrn_orient_matrix_UB_22      0.0029372000
_diffrn_orient_matrix_UB_23      0.0254102000
_diffrn_orient_matrix_UB_31      0.0421004000
_diffrn_orient_matrix_UB_32      -0.0161793000
_diffrn_orient_matrix_UB_33      -0.0111171000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            59625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.464
_diffrn_reflns_theta_min         3.231
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Nitromethane'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1434
_refine_ls_number_reflns         23153
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0645
_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)+(0.0557P)²+11.6123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17379
_reflns_number_total             23153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01458g2.cif
_cod_data_source_block           ss711-nome
_cod_database_code               1563752
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CHNBFFeO
_chemical_oxdiff_usercomment     M389
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.965
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O600, O601, N600, C600, H60A, H60B, H60C
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: H29A(0.7) H29B(0.7) H29C(0.3) H29D(0.3) C30A(0.7) H30A(0.7)
 C30B(0.3) H30B(0.3) C31A(0.7) H31A(0.7) H31B(0.7) H31C(0.7) C31B(0.3)
 H31D(0.3) H31E(0.3) H31F(0.3) C32A(0.7) H32A(0.7) H32B(0.7) H32C(0.7)
 C32B(0.3) H32D(0.3) H32E(0.3) H32F(0.3) F22(0.8) F23(0.8) F24(0.8) F25(0.2)
 F26(0.2) F27(0.2) F44(0.5) F42(0.5) F43(0.5) F47(0.5) F45(0.5) F46(0.5)
 O600(0.5) O601(0.5) N600(0.5) C600(0.5) H60A(0.5) H60B(0.5) H60C(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C30A(H30A), C30B(H30B), C42(H42), C54(H54), C66(H66)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C17(H17A,H17B), C29(H29A,H29B), C29(H29C,H29D), C41(H41A,H41B),
 C53(H53A,H53B), C65(H65A,H65B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C12(H12), C13(H13), C15(H15), C23(H23), C24(H24),
 C25(H25), C26(H26), C35(H35), C36(H36), C37(H37), C39(H39), C47(H47), C48(H48),
  C49(H49), C50(H50), C59(H59), C60(H60), C61(H61), C63(H63), C71(H71), C72(H72)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C32A(H32A,H32B,H32C), C32B(H32D,
 H32E,H32F), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C100(H10A,H10B,
 H10C), C200(H20D,H20E,H20F), C300(H30C,H30D,H30E), C400(H40A,H40B,H40C),
 C500(H50A,H50B,H50C), C600(H60A,H60B,H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.629
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
Fe1 Fe 0.72468(3) 0.93827(3) 0.39729(2) 0.01404(10) Uani 1 1 d . . . . .
Fe2 Fe 0.71913(3) 0.43882(3) 0.12164(2) 0.01751(10) Uani 1 1 d . . . . .
O1 O 0.80205(18) 0.91755(15) 0.56122(8) 0.0246(5) Uani 1 1 d . . . . .
O2 O 0.4315(2) 0.34797(17) 0.01123(9) 0.0327(6) Uani 1 1 d . . . . .
O3 O 0.87007(18) 1.19036(14) 0.39808(10) 0.0254(5) Uani 1 1 d . . . . .
O4 O 0.8471(4) 0.19581(19) 0.17231(13) 0.0658(11) Uani 1 1 d . . . . .
O5 O 0.43425(18) 1.05071(15) 0.40322(9) 0.0246(5) Uani 1 1 d . . . . .
O6 O 0.88196(18) 0.43040(15) -0.00657(9) 0.0264(5) Uani 1 1 d . . . . .
N1 N 0.75832(19) 0.92268(16) 0.47446(10) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.66062(19) 0.81998(16) 0.39725(9) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.60459(19) 0.76174(16) 0.35850(9) 0.0159(5) Uani 1 1 d . . . . .
N4 N 0.61669(19) 0.70384(16) 0.43638(9) 0.0167(5) Uani 1 1 d . . . . .
N5 N 0.6200(2) 0.47715(18) 0.22234(10) 0.0214(5) Uani 1 1 d . . . . .
N6 N 0.6133(2) 0.44795(18) 0.17021(10) 0.0204(5) Uani 1 1 d . . . . .
N7 N 0.44888(19) 0.45990(16) 0.18110(9) 0.0156(5) Uani 1 1 d . . . . .
N8 N 0.5763(2) 0.39295(18) 0.07091(10) 0.0236(6) Uani 1 1 d . . . . .
N9 N 0.80344(19) 1.05472(16) 0.40039(9) 0.0162(5) Uani 1 1 d . . . . .
N10 N 0.86045(19) 0.89992(16) 0.38262(9) 0.0159(5) Uani 1 1 d . . . . .
N11 N 0.89299(19) 0.82008(16) 0.36733(10) 0.0171(5) Uani 1 1 d . . . . .
N12 N 1.00094(19) 0.92755(16) 0.34789(10) 0.0167(5) Uani 1 1 d . . . . .
N13 N 0.8902(2) 0.57083(17) 0.19691(10) 0.0208(5) Uani 1 1 d . . . . .
N14 N 0.8501(2) 0.48733(16) 0.17719(10) 0.0195(5) Uani 1 1 d . . . . .
N15 N 0.9747(2) 0.47157(16) 0.24761(10) 0.0194(5) Uani 1 1 d . . . . .
N16 N 0.7825(3) 0.3234(2) 0.15032(11) 0.0344(8) Uani 1 1 d . . . . .
N17 N 0.5836(2) 0.98943(16) 0.39635(10) 0.0174(5) Uani 1 1 d . . . . .
N18 N 0.67293(19) 0.94028(15) 0.32183(9) 0.0142(5) Uani 1 1 d . . . . .
N19 N 0.7139(2) 0.91399(16) 0.27909(10) 0.0167(5) Uani 1 1 d . . . . .
N20 N 0.5485(2) 0.95518(16) 0.25148(9) 0.0164(5) Uani 1 1 d . . . . .
N21 N 0.6628(2) 0.63826(17) 0.12112(10) 0.0187(5) Uani 1 1 d . . . . .
N22 N 0.70110(19) 0.56532(16) 0.09972(9) 0.0165(5) Uani 1 1 d . . . . .
N23 N 0.7727(2) 0.68136(16) 0.06965(10) 0.0180(5) Uani 1 1 d . . . . .
N24 N 0.7965(2) 0.44096(17) 0.05924(11) 0.0214(5) Uani 1 1 d . . . . .
C1 C 0.8049(2) 0.9643(2) 0.51845(12) 0.0209(6) Uani 1 1 d . . . . .
H1 H 0.837170 1.020871 0.520526 0.025 Uiso 1 1 calc R . . . .
C2 C 0.7480(3) 0.8385(2) 0.54150(12) 0.0226(6) Uani 1 1 d . . . . .
H2 H 0.732561 0.792010 0.561246 0.027 Uiso 1 1 calc R . . . .
C3 C 0.7217(2) 0.8404(2) 0.48890(12) 0.0173(6) Uani 1 1 d . . . . .
C4 C 0.6673(2) 0.78550(19) 0.44350(11) 0.0150(6) Uani 1 1 d . . . . .
C5 C 0.6182(3) 0.6390(2) 0.47677(12) 0.0220(6) Uani 1 1 d . . . . .
H5A H 0.567234 0.589988 0.462442 0.026 Uiso 1 1 calc R . . . .
H5B H 0.595297 0.666084 0.506921 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7292(3) 0.6041(3) 0.49537(16) 0.0375(9) Uani 1 1 d . . . . .
H6 H 0.776437 0.651985 0.515782 0.045 Uiso 1 1 calc R . . . .
C7 C 0.7159(4) 0.5307(3) 0.53291(17) 0.0481(11) Uani 1 1 d . . . . .
H7A H 0.690689 0.554789 0.562725 0.072 Uiso 1 1 calc GR . . . .
H7B H 0.783732 0.506211 0.544887 0.072 Uiso 1 1 calc GR . . . .
H7C H 0.664856 0.485285 0.514471 0.072 Uiso 1 1 calc GR . . . .
C8 C 0.7792(3) 0.5725(3) 0.45173(19) 0.0443(10) Uani 1 1 d . . . . .
H8A H 0.731670 0.528452 0.429648 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.845663 0.547579 0.466098 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.792663 0.620918 0.431146 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.5785(2) 0.69203(19) 0.38273(11) 0.0167(6) Uani 1 1 d . . . . .
C10 C 0.5183(2) 0.61364(19) 0.35424(11) 0.0166(6) Uani 1 1 d . . . . .
C11 C 0.4317(2) 0.5712(2) 0.37060(12) 0.0193(6) Uani 1 1 d . . . . .
H11 H 0.410950 0.591738 0.401145 0.023 Uiso 1 1 calc R . . . .
C12 C 0.3771(3) 0.4984(2) 0.34097(13) 0.0233(7) Uani 1 1 d . . . . .
H12 H 0.320330 0.469722 0.352181 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4056(3) 0.4679(2) 0.29501(12) 0.0212(6) Uani 1 1 d . . . . .
H13 H 0.369245 0.418200 0.275867 0.025 Uiso 1 1 calc R . . . .
C14 C 0.4895(2) 0.51203(19) 0.27740(11) 0.0176(6) Uani 1 1 d . . . . .
C15 C 0.5457(2) 0.58375(19) 0.30730(11) 0.0166(6) Uani 1 1 d . . . . .
H15 H 0.602362 0.612369 0.295969 0.020 Uiso 1 1 calc R . . . .
C16 C 0.5201(2) 0.48353(19) 0.22769(11) 0.0178(6) Uani 1 1 d . . . . .
C17 C 0.3338(2) 0.4749(2) 0.16764(12) 0.0199(6) Uani 1 1 d . . . . .
H17A H 0.297956 0.448262 0.193142 0.024 Uiso 1 1 calc R . . . .
H17B H 0.302718 0.446891 0.133062 0.024 Uiso 1 1 calc R . . . .
C18 C 0.3156(3) 0.5729(2) 0.16739(14) 0.0258(7) Uani 1 1 d . . . . .
H18 H 0.345443 0.599642 0.202894 0.031 Uiso 1 1 calc R . . . .
C19 C 0.1952(3) 0.5856(3) 0.15467(15) 0.0327(8) Uani 1 1 d . . . . .
H19A H 0.166035 0.566697 0.118447 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.183560 0.646738 0.160339 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.160444 0.551450 0.177241 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.3713(3) 0.6188(3) 0.12872(19) 0.0431(10) Uani 1 1 d . . . . .
H20A H 0.447437 0.615188 0.139461 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.354661 0.679442 0.128220 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.346926 0.590669 0.094023 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.5109(2) 0.43730(19) 0.14692(12) 0.0171(6) Uani 1 1 d . . . . .
C22 C 0.4849(2) 0.4042(2) 0.09225(12) 0.0183(6) Uani 1 1 d . . . . .
C23 C 0.3976(3) 0.3762(2) 0.05588(13) 0.0260(7) Uani 1 1 d . . . . .
H23 H 0.326944 0.375825 0.060069 0.031 Uiso 1 1 calc R . . . .
C24 C 0.5388(3) 0.3594(2) 0.02346(13) 0.0296(8) Uani 1 1 d . . . . .
H24 H 0.582170 0.344675 0.000002 0.036 Uiso 1 1 calc R . . . .
C25 C 0.7913(2) 1.1372(2) 0.40925(12) 0.0206(6) Uani 1 1 d . . . . .
H25 H 0.733650 1.157803 0.422102 0.025 Uiso 1 1 calc R . . . .
C26 C 0.9392(3) 1.1352(2) 0.38046(13) 0.0244(7) Uani 1 1 d . . . . .
H26 H 1.001990 1.152349 0.369642 0.029 Uiso 1 1 calc R . . . .
C27 C 0.8993(2) 1.0523(2) 0.38177(12) 0.0174(6) Uani 1 1 d . . . . .
C28 C 0.9250(2) 0.96296(19) 0.37105(11) 0.0161(6) Uani 1 1 d . . . . .
C29 C 1.0761(2) 0.9758(2) 0.32136(13) 0.0205(6) Uani 1 1 d . . . . .
H29A H 1.147030 0.954768 0.332732 0.025 Uiso 0.7 1 calc R . P A 1
H29B H 1.079758 1.037713 0.332613 0.025 Uiso 0.7 1 calc R . P A 1
H29C H 1.135222 0.940127 0.317873 0.025 Uiso 0.3 1 calc R . P B 2
H29D H 1.104903 1.029867 0.341837 0.025 Uiso 0.3 1 calc R . P B 2
C30A C 1.0461(5) 0.9666(4) 0.2621(3) 0.0223(12) Uani 0.7 1 d . . P C 1
H30A H 1.041554 0.904003 0.250609 0.027 Uiso 0.7 1 calc R . P C 1
C30B C 1.0114(15) 0.9972(11) 0.2647(6) 0.031(4) Uani 0.3 1 d . . P C 2
H30B H 0.957274 1.037834 0.270371 0.037 Uiso 0.3 1 calc R . P C 2
C31A C 1.1324(5) 1.0145(5) 0.2396(3) 0.0320(16) Uani 0.7 1 d . . P C 1
H31A H 1.138296 1.075687 0.251302 0.048 Uiso 0.7 1 calc GR . P C 1
H31B H 1.113744 1.008813 0.201753 0.048 Uiso 0.7 1 calc GR . P C 1
H31C H 1.199880 0.989392 0.251639 0.048 Uiso 0.7 1 calc GR . P C 1
C31B C 1.0930(16) 1.0490(12) 0.2388(6) 0.043(4) Uani 0.3 1 d . . P C 2
H31D H 1.108569 1.107001 0.255839 0.065 Uiso 0.3 1 calc GR . P C 2
H31E H 1.063049 1.053326 0.201998 0.065 Uiso 0.3 1 calc GR . P C 2
H31F H 1.157976 1.018744 0.242692 0.065 Uiso 0.3 1 calc GR . P C 2
C32A C 0.9367(4) 1.0042(4) 0.2424(2) 0.0378(14) Uani 0.7 1 d . . P C 1
H32A H 0.882676 0.972227 0.256087 0.057 Uiso 0.7 1 calc GR . P C 1
H32B H 0.919089 0.998773 0.204448 0.057 Uiso 0.7 1 calc GR . P C 1
H32C H 0.940110 1.065198 0.254167 0.057 Uiso 0.7 1 calc GR . P C 1
C32B C 0.9562(12) 0.9245(10) 0.2314(5) 0.042(3) Uani 0.3 1 d . . P C 2
H32D H 1.006165 0.881385 0.226744 0.063 Uiso 0.3 1 calc GR . P C 2
H32E H 0.923944 0.944697 0.197644 0.063 Uiso 0.3 1 calc GR . P C 2
H32F H 0.901445 0.898571 0.247395 0.063 Uiso 0.3 1 calc GR . P C 2
C33 C 0.9769(2) 0.83817(19) 0.34643(12) 0.0174(6) Uani 1 1 d . . . . .
C34 C 1.0356(2) 0.7695(2) 0.32463(12) 0.0186(6) Uani 1 1 d . . . . .
C35 C 1.1471(2) 0.7685(2) 0.33939(13) 0.0219(6) Uani 1 1 d . . . . .
H35 H 1.186627 0.813734 0.361607 0.026 Uiso 1 1 calc R . . . .
C36 C 1.1984(3) 0.6996(2) 0.32062(14) 0.0243(7) Uani 1 1 d . . . . .
H36 H 1.272691 0.698997 0.330147 0.029 Uiso 1 1 calc R . . . .
C37 C 1.1403(3) 0.6317(2) 0.28790(13) 0.0228(7) Uani 1 1 d . . . . .
H37 H 1.175534 0.585788 0.275572 0.027 Uiso 1 1 calc R . . . .
C38 C 1.0283(2) 0.6320(2) 0.27331(12) 0.0187(6) Uani 1 1 d . . . . .
C39 C 0.9764(2) 0.7014(2) 0.29184(12) 0.0186(6) Uani 1 1 d . . . . .
H39 H 0.902135 0.702108 0.282284 0.022 Uiso 1 1 calc R . . . .
C40 C 0.9645(2) 0.5597(2) 0.23910(12) 0.0190(6) Uani 1 1 d . . . . .
C41 C 1.0247(3) 0.4340(2) 0.29782(13) 0.0254(7) Uani 1 1 d . . . . .
H41A H 1.077041 0.477164 0.318668 0.031 Uiso 1 1 calc R . . . .
H41B H 1.062013 0.382794 0.290089 0.031 Uiso 1 1 calc R . . . .
C42 C 0.9401(3) 0.4071(3) 0.33027(14) 0.0338(8) Uani 1 1 d . . . . .
H42 H 0.901768 0.352104 0.313767 0.041 Uiso 1 1 calc R . . . .
C43 C 0.9972(3) 0.3895(3) 0.38595(15) 0.0384(9) Uani 1 1 d . . . . .
H43A H 1.050442 0.347896 0.384247 0.058 Uiso 1 1 calc GR . . . .
H43B H 0.946001 0.365972 0.404944 0.058 Uiso 1 1 calc GR . . . .
H43C H 1.031199 0.443506 0.403798 0.058 Uiso 1 1 calc GR . . . .
C44 C 0.8581(3) 0.4753(3) 0.33166(16) 0.0418(10) Uani 1 1 d . . . . .
H44A H 0.894297 0.530771 0.345974 0.063 Uiso 1 1 calc GR . . . .
H44B H 0.809650 0.456591 0.353423 0.063 Uiso 1 1 calc GR . . . .
H44C H 0.818553 0.481768 0.296471 0.063 Uiso 1 1 calc GR . . . .
C45 C 0.9017(3) 0.4296(2) 0.20718(12) 0.0205(6) Uani 1 1 d . . . . .
C46 C 0.8722(3) 0.3372(2) 0.19209(13) 0.0266(7) Uani 1 1 d . . . . .
C47 C 0.9108(4) 0.2597(2) 0.20514(16) 0.0446(11) Uani 1 1 d . . . . .
H47 H 0.969826 0.250738 0.231582 0.054 Uiso 1 1 calc R . . . .
C48 C 0.7731(5) 0.2388(3) 0.14098(17) 0.0575(15) Uani 1 1 d . . . . .
H48 H 0.719476 0.210406 0.114762 0.069 Uiso 1 1 calc R . . . .
C49 C 0.5281(2) 1.0224(2) 0.42797(13) 0.0210(6) Uani 1 1 d . . . . .
H49 H 0.550947 1.026137 0.464519 0.025 Uiso 1 1 calc R . . . .
C50 C 0.4299(2) 1.0337(2) 0.35026(13) 0.0217(6) Uani 1 1 d . . . . .
H50 H 0.374217 1.045929 0.322833 0.026 Uiso 1 1 calc R . . . .
C51 C 0.5204(2) 0.99600(19) 0.34515(12) 0.0167(6) Uani 1 1 d . . . . .
C52 C 0.5743(2) 0.96459(18) 0.30478(11) 0.0151(6) Uani 1 1 d . . . . .
C53 C 0.4409(3) 0.9568(2) 0.21772(13) 0.0231(7) Uani 1 1 d . . . . .
H53A H 0.445926 0.988138 0.186527 0.028 Uiso 1 1 calc R . . . .
H53B H 0.395117 0.988266 0.236791 0.028 Uiso 1 1 calc R . . . .
C54 C 0.3907(3) 0.8639(2) 0.20092(14) 0.0302(8) Uani 1 1 d . . . . .
H54 H 0.436324 0.834107 0.180341 0.036 Uiso 1 1 calc R . . . .
C55 C 0.2812(3) 0.8688(3) 0.16575(19) 0.0502(11) Uani 1 1 d . . . . .
H55A H 0.232218 0.889719 0.186482 0.075 Uiso 1 1 calc GR . . . .
H55B H 0.255579 0.811390 0.149858 0.075 Uiso 1 1 calc GR . . . .
H55C H 0.286106 0.908569 0.138605 0.075 Uiso 1 1 calc GR . . . .
C56 C 0.3835(4) 0.8105(3) 0.24803(18) 0.0467(11) Uani 1 1 d . . . . .
H56A H 0.454444 0.799787 0.266498 0.070 Uiso 1 1 calc GR . . . .
H56B H 0.343882 0.755426 0.236109 0.070 Uiso 1 1 calc GR . . . .
H56C H 0.347636 0.842623 0.271332 0.070 Uiso 1 1 calc GR . . . .
C57 C 0.6382(2) 0.92335(19) 0.23721(11) 0.0163(6) Uani 1 1 d . . . . .
C58 C 0.6481(3) 0.9025(2) 0.18246(12) 0.0198(6) Uani 1 1 d . . . . .
C59 C 0.6322(3) 0.9661(2) 0.14523(13) 0.0323(8) Uani 1 1 d . . . . .
H59 H 0.615796 1.022482 0.154883 0.039 Uiso 1 1 calc R . . . .
C60 C 0.6410(4) 0.9446(3) 0.09353(15) 0.0440(11) Uani 1 1 d . . . . .
H60 H 0.629971 0.986717 0.068540 0.053 Uiso 1 1 calc R . . . .
C61 C 0.6659(3) 0.8608(3) 0.07905(13) 0.0370(9) Uani 1 1 d . . . . .
H61 H 0.670142 0.846605 0.044243 0.044 Uiso 1 1 calc R . . . .
C62 C 0.6849(3) 0.7977(2) 0.11653(12) 0.0224(6) Uani 1 1 d . . . . .
C63 C 0.6759(2) 0.8192(2) 0.16840(12) 0.0191(6) Uani 1 1 d . . . . .
H63 H 0.688576 0.777534 0.193618 0.023 Uiso 1 1 calc R . . . .
C64 C 0.7065(2) 0.7070(2) 0.10272(11) 0.0188(6) Uani 1 1 d . . . . .
C65 C 0.8516(3) 0.7335(2) 0.04757(13) 0.0228(7) Uani 1 1 d . . . . .
H65A H 0.833523 0.794527 0.047316 0.027 Uiso 1 1 calc R . . . .
H65B H 0.848268 0.712183 0.011340 0.027 Uiso 1 1 calc R . . . .
C66 C 0.9658(3) 0.7280(2) 0.07961(14) 0.0292(7) Uani 1 1 d . . . . .
H66 H 0.980846 0.665713 0.081776 0.035 Uiso 1 1 calc R . . . .
C67 C 1.0444(3) 0.7725(3) 0.05073(17) 0.0406(10) Uani 1 1 d . . . . .
H67A H 1.027655 0.751899 0.014192 0.061 Uiso 1 1 calc GR . . . .
H67B H 1.116102 0.758724 0.066307 0.061 Uiso 1 1 calc GR . . . .
H67C H 1.039178 0.835111 0.053468 0.061 Uiso 1 1 calc GR . . . .
C68 C 0.9774(3) 0.7687(3) 0.13569(14) 0.0345(8) Uani 1 1 d . . . . .
H68A H 0.959725 0.829074 0.134277 0.052 Uiso 1 1 calc GR . . . .
H68B H 1.050053 0.765795 0.154597 0.052 Uiso 1 1 calc GR . . . .
H68C H 0.929798 0.736839 0.153449 0.052 Uiso 1 1 calc GR . . . .
C69 C 0.7650(2) 0.59236(19) 0.06890(11) 0.0162(6) Uani 1 1 d . . . . .
C70 C 0.8137(2) 0.5252(2) 0.04208(12) 0.0185(6) Uani 1 1 d . . . . .
C71 C 0.8661(3) 0.5182(2) 0.00190(13) 0.0226(6) Uani 1 1 d . . . . .
H71 H 0.887506 0.564291 -0.016657 0.027 Uiso 1 1 calc R . . . .
C72 C 0.8384(2) 0.3889(2) 0.02949(14) 0.0259(7) Uani 1 1 d . . . . .
H72 H 0.838442 0.328364 0.032633 0.031 Uiso 1 1 calc R . . . .
F11 F 0.23003(19) 0.28294(16) 0.28176(9) 0.0435(6) Uani 1 1 d . . . . .
F12 F 0.23162(19) 0.30490(14) 0.36833(9) 0.0410(5) Uani 1 1 d . . . . .
F13 F 0.09336(17) 0.22304(15) 0.31443(10) 0.0439(6) Uani 1 1 d . . . . .
F14 F 0.25796(18) 0.16914(14) 0.33571(9) 0.0372(5) Uani 1 1 d . . . . .
B1 B 0.2037(3) 0.2445(2) 0.32457(15) 0.0239(7) Uani 1 1 d . . . . .
F21 F 0.4812(2) 0.8384(2) 0.48557(14) 0.0851(12) Uani 1 1 d . . . . .
F22 F 0.3621(4) 0.7396(3) 0.43432(17) 0.0504(11) Uani 0.8 1 d . . P D 1
F23 F 0.3153(5) 0.8781(3) 0.4511(2) 0.0873(16) Uani 0.8 1 d . . P D 1
F24 F 0.3422(4) 0.7871(3) 0.51430(17) 0.0849(13) Uani 0.8 1 d . . P D 1
F25 F 0.3847(10) 0.8366(9) 0.4068(5) 0.053(3) Uani 0.2 1 d . . P D 2
F26 F 0.3020(10) 0.8491(9) 0.4796(8) 0.052(5) Uani 0.2 1 d . . P D 2
F27 F 0.3562(19) 0.7235(13) 0.4578(7) 0.052(5) Uani 0.2 1 d . . P D 2
B2 B 0.3767(3) 0.8112(3) 0.4669(2) 0.0385(10) Uani 1 1 d . . . . .
F31 F 1.15988(15) 0.33091(14) 0.08551(8) 0.0332(5) Uani 1 1 d . . . . .
F32 F 1.11660(16) 0.35649(15) 0.16622(8) 0.0351(5) Uani 1 1 d . . . . .
F33 F 1.03455(15) 0.42702(14) 0.09502(9) 0.0334(5) Uani 1 1 d . . . . .
F34 F 0.99680(17) 0.28039(14) 0.09953(9) 0.0368(5) Uani 1 1 d . . . . .
B3 B 1.0766(3) 0.3488(3) 0.11227(16) 0.0273(8) Uani 1 1 d . . . . .
F41 F 0.4296(2) 0.08454(18) 0.11436(11) 0.0572(7) Uani 1 1 d . . . . .
F44 F 0.5167(6) 0.2068(5) 0.0956(4) 0.092(3) Uani 0.5 1 d . . P E 1
F42 F 0.3453(5) 0.1794(7) 0.0530(4) 0.0321(16) Uani 0.5 1 d . . P E 1
F43 F 0.4740(6) 0.0935(4) 0.0373(2) 0.0692(19) Uani 0.5 1 d . . P E 1
F47 F 0.5592(7) 0.1392(5) 0.0706(4) 0.102(3) Uani 0.5 1 d . . P E 2
F45 F 0.5039(6) 0.2221(5) 0.1317(3) 0.0637(19) Uani 0.5 1 d . . P E 2
F46 F 0.3895(8) 0.1853(8) 0.0572(5) 0.075(3) Uani 0.5 1 d . . P E 2
B4 B 0.4541(6) 0.1489(4) 0.0835(3) 0.069(2) Uani 1 1 d . . . . .
O100 O 0.9525(3) 1.1454(2) 0.51961(16) 0.0774(13) Uani 1 1 d . . . . .
O101 O 1.0526(3) 1.2451(3) 0.49578(14) 0.0654(10) Uani 1 1 d . . . . .
N100 N 0.9781(3) 1.2215(2) 0.51557(13) 0.0411(8) Uani 1 1 d . . . . .
C100 C 0.9184(4) 1.2911(4) 0.5349(2) 0.0595(13) Uani 1 1 d . . . . .
H10A H 0.957545 1.315499 0.568641 0.089 Uiso 1 1 calc GR . . . .
H10B H 0.849394 1.266900 0.538384 0.089 Uiso 1 1 calc GR . . . .
H10C H 0.909250 1.336552 0.510273 0.089 Uiso 1 1 calc GR . . . .
O200 O 0.3401(3) -0.2255(3) 0.04269(16) 0.0731(11) Uani 1 1 d . . . . .
O201 O 0.2430(4) -0.1730(3) -0.02300(15) 0.0801(12) Uani 1 1 d . . . . .
N200 N 0.3123(3) -0.1643(3) 0.01691(15) 0.0518(10) Uani 1 1 d . . . . .
C200 C 0.3585(6) -0.0747(4) 0.0339(3) 0.087(2) Uani 1 1 d . . . . .
H20D H 0.389742 -0.071840 0.071019 0.130 Uiso 1 1 calc GR . . . .
H20E H 0.303144 -0.034001 0.027299 0.130 Uiso 1 1 calc GR . . . .
H20F H 0.412877 -0.059652 0.014584 0.130 Uiso 1 1 calc GR . . . .
O300 O 0.6872(6) 1.1403(3) 0.2340(2) 0.139(3) Uani 1 1 d . . . . .
O301 O 0.6508(3) 1.1558(2) 0.30958(13) 0.0613(9) Uani 1 1 d . . . . .
N300 N 0.6667(3) 1.1858(2) 0.26955(15) 0.0437(8) Uani 1 1 d . . . . .
C300 C 0.6533(4) 1.2789(3) 0.2616(2) 0.0554(13) Uani 1 1 d . . . . .
H30C H 0.588089 1.285135 0.236354 0.083 Uiso 1 1 calc GR . . . .
H30D H 0.713028 1.303648 0.248733 0.083 Uiso 1 1 calc GR . . . .
H30E H 0.649835 1.309068 0.294571 0.083 Uiso 1 1 calc GR . . . .
O400 O 0.4059(2) 0.15890(18) 0.24342(11) 0.0422(7) Uani 1 1 d . . . . .
O401 O 0.4009(3) 0.28848(18) 0.21415(16) 0.0611(10) Uani 1 1 d . . . . .
N400 N 0.3657(3) 0.21244(19) 0.21304(14) 0.0350(7) Uani 1 1 d . . . . .
C400 C 0.2677(3) 0.1858(3) 0.17318(17) 0.0409(9) Uani 1 1 d . . . . .
H40A H 0.258117 0.122776 0.169561 0.061 Uiso 1 1 calc GR . . . .
H40B H 0.274238 0.208038 0.139867 0.061 Uiso 1 1 calc GR . . . .
H40C H 0.206912 0.209390 0.184137 0.061 Uiso 1 1 calc GR . . . .
O500 O 0.4547(3) 0.6027(2) 0.56611(15) 0.0624(9) Uani 1 1 d . . . . .
O501 O 0.3375(4) 0.6589(3) 0.6035(2) 0.119(2) Uani 1 1 d . . . . .
N500 N 0.4249(3) 0.6601(3) 0.59438(17) 0.0530(10) Uani 1 1 d . . . . .
C500 C 0.5035(4) 0.7319(3) 0.6164(2) 0.0538(12) Uani 1 1 d . . . . .
H50A H 0.570222 0.708389 0.631866 0.081 Uiso 1 1 calc GR . . . .
H50B H 0.477920 0.765606 0.643047 0.081 Uiso 1 1 calc GR . . . .
H50C H 0.514179 0.769188 0.588883 0.081 Uiso 1 1 calc GR . . . .
O600 O 0.1114(10) 1.0481(6) 0.0117(5) 0.124(3) Uani 0.5 1 d . U P . .
O601 O 0.1366(6) 0.9945(4) 0.0845(4) 0.0926(17) Uani 0.5 1 d . U P . .
N600 N 0.0917(9) 1.0454(5) 0.0561(5) 0.0909(18) Uani 0.5 1 d . U P . .
C600 C 0.0095(15) 1.0877(13) 0.0737(6) 0.149(3) Uani 0.5 1 d . U P . .
H60A H -0.047125 1.044982 0.076124 0.224 Uiso 0.5 1 calc GR U P . .
H60B H -0.017969 1.130339 0.049283 0.224 Uiso 0.5 1 calc GR U P . .
H60C H 0.037413 1.116704 0.107910 0.224 Uiso 0.5 1 calc GR U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 Fe1 N17 95.58(10) . . ?
N2 Fe1 N1 80.75(10) . . ?
N2 Fe1 N9 174.53(11) . . ?
N2 Fe1 N10 94.78(10) . . ?
N2 Fe1 N17 91.20(10) . . ?
N9 Fe1 N1 96.57(10) . . ?
N9 Fe1 N17 93.82(10) . . ?
N10 Fe1 N1 96.85(10) . . ?
N10 Fe1 N9 80.76(10) . . ?
N10 Fe1 N17 166.92(10) . . ?
N18 Fe1 N1 170.96(10) . . ?
N18 Fe1 N2 91.18(10) . . ?
N18 Fe1 N9 91.81(10) . . ?
N18 Fe1 N10 87.82(10) . . ?
N18 Fe1 N17 80.42(10) . . ?
N6 Fe2 N8 78.65(10) . . ?
N6 Fe2 N14 95.40(10) . . ?
N6 Fe2 N16 95.90(11) . . ?
N6 Fe2 N22 92.85(10) . . ?
N6 Fe2 N24 166.01(10) . . ?
N8 Fe2 N16 102.74(11) . . ?
N14 Fe2 N8 174.00(10) . . ?
N14 Fe2 N16 78.48(11) . . ?
N14 Fe2 N22 87.20(10) . . ?
N14 Fe2 N24 95.10(10) . . ?
N22 Fe2 N8 92.29(10) . . ?
N22 Fe2 N16 163.83(11) . . ?
N22 Fe2 N24 78.45(10) . . ?
N24 Fe2 N8 90.65(10) . . ?
N24 Fe2 N16 95.23(11) . . ?
C1 O1 C2 105.2(2) . . ?
C24 O2 C23 105.5(3) . . ?
C25 O3 C26 105.6(2) . . ?
C48 O4 C47 105.5(3) . . ?
C49 O5 C50 105.6(2) . . ?
C72 O6 C71 105.2(2) . . ?
C1 N1 Fe1 140.7(2) . . ?
C1 N1 C3 104.9(2) . . ?
C3 N1 Fe1 114.36(19) . . ?
N3 N2 Fe1 133.53(19) . . ?
C4 N2 Fe1 117.2(2) . . ?
C4 N2 N3 109.3(2) . . ?
C9 N3 N2 105.9(2) . . ?
C4 N4 C5 126.4(2) . . ?
C4 N4 C9 104.5(2) . . ?
C9 N4 C5 128.5(3) . . ?
C16 N5 N6 105.6(2) . . ?
N5 N6 Fe2 135.0(2) . . ?
C21 N6 Fe2 115.7(2) . . ?
C21 N6 N5 108.3(2) . . ?
C16 N7 C17 127.7(2) . . ?
C21 N7 C16 104.6(2) . . ?
C21 N7 C17 126.3(2) . . ?
C22 N8 Fe2 113.7(2) . . ?
C24 N8 Fe2 141.8(2) . . ?
C24 N8 C22 104.4(3) . . ?
C25 N9 Fe1 140.4(2) . . ?
C25 N9 C27 105.1(2) . . ?
C27 N9 Fe1 113.98(19) . . ?
N11 N10 Fe1 133.32(18) . . ?
C28 N10 Fe1 115.1(2) . . ?
C28 N10 N11 108.8(2) . . ?
C33 N11 N10 105.8(2) . . ?
C28 N12 C29 126.4(2) . . ?
C28 N12 C33 103.9(2) . . ?
C33 N12 C29 128.6(2) . . ?
C40 N13 N14 105.7(3) . . ?
N13 N14 Fe2 134.0(2) . . ?
C45 N14 Fe2 116.3(2) . . ?
C45 N14 N13 108.8(3) . . ?
C40 N15 C41 126.5(3) . . ?
C45 N15 C40 104.0(3) . . ?
C45 N15 C41 126.6(3) . . ?
C46 N16 Fe2 114.0(2) . . ?
C48 N16 Fe2 141.9(3) . . ?
C48 N16 C46 103.9(4) . . ?
C49 N17 Fe1 140.8(2) . . ?
C49 N17 C51 104.9(3) . . ?
C51 N17 Fe1 114.30(18) . . ?
N19 N18 Fe1 133.27(19) . . ?
C52 N18 Fe1 117.78(19) . . ?
C52 N18 N19 108.7(2) . . ?
C57 N19 N18 106.1(2) . . ?
C52 N20 C53 126.9(3) . . ?
C52 N20 C57 104.5(2) . . ?
C57 N20 C53 126.9(2) . . ?
C64 N21 N22 106.4(2) . . ?
N21 N22 Fe2 133.91(19) . . ?
C69 N22 Fe2 114.7(2) . . ?
C69 N22 N21 108.0(2) . . ?
C64 N23 C65 130.3(3) . . ?
C69 N23 C64 104.0(2) . . ?
C69 N23 C65 124.7(2) . . ?
C70 N24 Fe2 114.0(2) . . ?
C72 N24 Fe2 140.8(2) . . ?
C72 N24 C70 105.2(3) . . ?
O1 C1 H1 123.3 . . ?
N1 C1 O1 113.4(3) . . ?
N1 C1 H1 123.3 . . ?
O1 C2 H2 126.0 . . ?
C3 C2 O1 107.9(3) . . ?
C3 C2 H2 126.0 . . ?
N1 C3 C4 111.7(2) . . ?
C2 C3 N1 108.6(3) . . ?
C2 C3 C4 139.8(3) . . ?
N2 C4 N4 109.4(2) . . ?
N2 C4 C3 116.1(3) . . ?
N4 C4 C3 134.5(3) . . ?
N4 C5 H5A 109.0 . . ?
N4 C5 H5B 109.0 . . ?
N4 C5 C6 112.9(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6 108.1 . . ?
C5 C6 C7 107.0(3) . . ?
C7 C6 H6 108.1 . . ?
C8 C6 C5 113.8(3) . . ?
C8 C6 H6 108.1 . . ?
C8 C6 C7 111.6(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N4 110.9(3) . . ?
N3 C9 C10 122.6(3) . . ?
N4 C9 C10 126.4(3) . . ?
C11 C10 C9 122.8(3) . . ?
C15 C10 C9 117.8(2) . . ?
C15 C10 C11 119.3(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C16 121.4(3) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 C16 119.0(3) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
N5 C16 N7 111.2(3) . . ?
N5 C16 C14 124.1(3) . . ?
N7 C16 C14 124.7(3) . . ?
N7 C17 H17A 109.4 . . ?
N7 C17 H17B 109.4 . . ?
N7 C17 C18 111.3(2) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18 108.2 . . ?
C17 C18 C19 109.6(3) . . ?
C19 C18 H18 108.2 . . ?
C20 C18 C17 111.9(3) . . ?
C20 C18 H18 108.2 . . ?
C20 C18 C19 110.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 N7 110.3(3) . . ?
N6 C21 C22 117.7(3) . . ?
N7 C21 C22 132.0(3) . . ?
N8 C22 C21 112.8(3) . . ?
C23 C22 N8 108.9(3) . . ?
C23 C22 C21 138.2(3) . . ?
O2 C23 H23 126.2 . . ?
C22 C23 O2 107.5(3) . . ?
C22 C23 H23 126.2 . . ?
O2 C24 H24 123.1 . . ?
N8 C24 O2 113.7(3) . . ?
N8 C24 H24 123.1 . . ?
O3 C25 H25 123.3 . . ?
N9 C25 O3 113.3(3) . . ?
N9 C25 H25 123.3 . . ?
O3 C26 H26 126.3 . . ?
C27 C26 O3 107.4(3) . . ?
C27 C26 H26 126.3 . . ?
N9 C27 C28 111.5(2) . . ?
C26 C27 N9 108.5(3) . . ?
C26 C27 C28 140.0(3) . . ?
N10 C28 N12 110.0(3) . . ?
N10 C28 C27 116.6(3) . . ?
N12 C28 C27 133.2(3) . . ?
N12 C29 H29A 108.7 . . ?
N12 C29 H29B 108.7 . . ?
N12 C29 H29C 110.2 . . ?
N12 C29 H29D 110.2 . . ?
N12 C29 C30A 114.1(3) . . ?
N12 C29 C30B 107.7(6) . . ?
H29A C29 H29B 107.6 . . ?
H29C C29 H29D 108.5 . . ?
C30A C29 H29A 108.7 . . ?
C30A C29 H29B 108.7 . . ?
C30B C29 H29C 110.2 . . ?
C30B C29 H29D 110.2 . . ?
C29 C30A H30A 109.0 . . ?
C29 C30A C31A 109.1(5) . . ?
C29 C30A C32A 110.3(5) . . ?
C31A C30A H30A 109.0 . . ?
C31A C30A C32A 110.4(5) . . ?
C32A C30A H30A 109.0 . . ?
C29 C30B H30B 107.1 . . ?
C31B C30B C29 105.7(13) . . ?
C31B C30B H30B 107.1 . . ?
C32B C30B C29 116.9(13) . . ?
C32B C30B H30B 107.1 . . ?
C32B C30B C31B 112.6(12) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N11 C33 N12 111.4(3) . . ?
N11 C33 C34 122.9(3) . . ?
N12 C33 C34 125.7(3) . . ?
C35 C34 C33 121.4(3) . . ?
C39 C34 C33 118.3(3) . . ?
C39 C34 C35 120.2(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C40 121.1(3) . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 C40 119.5(3) . . ?
C34 C39 C38 120.1(3) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
N13 C40 N15 111.4(3) . . ?
N13 C40 C38 124.5(3) . . ?
N15 C40 C38 124.1(3) . . ?
N15 C41 H41A 109.3 . . ?
N15 C41 H41B 109.3 . . ?
N15 C41 C42 111.7(3) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42 108.0 . . ?
C43 C42 C41 109.1(3) . . ?
C43 C42 H42 108.0 . . ?
C44 C42 C41 112.9(3) . . ?
C44 C42 H42 108.0 . . ?
C44 C42 C43 110.7(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N14 C45 N15 110.2(3) . . ?
N14 C45 C46 117.1(3) . . ?
N15 C45 C46 132.8(3) . . ?
N16 C46 C45 113.3(3) . . ?
C47 C46 N16 109.2(3) . . ?
C47 C46 C45 137.3(4) . . ?
O4 C47 H47 126.3 . . ?
C46 C47 O4 107.3(4) . . ?
C46 C47 H47 126.3 . . ?
O4 C48 H48 123.0 . . ?
N16 C48 O4 114.1(4) . . ?
N16 C48 H48 123.0 . . ?
O5 C49 H49 123.2 . . ?
N17 C49 O5 113.7(3) . . ?
N17 C49 H49 123.2 . . ?
O5 C50 H50 126.1 . . ?
C51 C50 O5 107.8(3) . . ?
C51 C50 H50 126.1 . . ?
N17 C51 C52 111.6(2) . . ?
C50 C51 N17 108.0(3) . . ?
C50 C51 C52 140.3(3) . . ?
N18 C52 N20 109.7(2) . . ?
N18 C52 C51 115.6(3) . . ?
N20 C52 C51 134.6(3) . . ?
N20 C53 H53A 109.3 . . ?
N20 C53 H53B 109.3 . . ?
N20 C53 C54 111.5(3) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C53 C54 H54 108.1 . . ?
C55 C54 C53 109.6(3) . . ?
C55 C54 H54 108.1 . . ?
C55 C54 C56 110.8(3) . . ?
C56 C54 C53 111.9(3) . . ?
C56 C54 H54 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N19 C57 N20 111.0(2) . . ?
N19 C57 C58 124.5(3) . . ?
N20 C57 C58 124.6(3) . . ?
C59 C58 C57 120.6(3) . . ?
C63 C58 C57 119.3(3) . . ?
C63 C58 C59 120.2(3) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.5(3) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.4(3) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C63 119.4(3) . . ?
C61 C62 C64 122.3(3) . . ?
C63 C62 C64 118.2(3) . . ?
C58 C63 C62 120.2(3) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
N21 C64 N23 110.9(3) . . ?
N21 C64 C62 122.8(3) . . ?
N23 C64 C62 126.2(3) . . ?
N23 C65 H65A 109.3 . . ?
N23 C65 H65B 109.3 . . ?
N23 C65 C66 111.6(3) . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
C65 C66 H66 108.3 . . ?
C67 C66 C65 109.0(3) . . ?
C67 C66 H66 108.3 . . ?
C67 C66 C68 111.7(3) . . ?
C68 C66 C65 111.1(3) . . ?
C68 C66 H66 108.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N22 C69 N23 110.6(3) . . ?
N22 C69 C70 116.9(3) . . ?
N23 C69 C70 132.5(3) . . ?
N24 C70 C69 113.0(3) . . ?
C71 C70 N24 108.5(3) . . ?
C71 C70 C69 138.3(3) . . ?
O6 C71 H71 126.3 . . ?
C70 C71 O6 107.4(3) . . ?
C70 C71 H71 126.3 . . ?
O6 C72 H72 123.2 . . ?
N24 C72 O6 113.7(3) . . ?
N24 C72 H72 123.2 . . ?
F11 B1 F12 108.4(3) . . ?
F11 B1 F13 109.4(3) . . ?
F11 B1 F14 111.5(3) . . ?
F13 B1 F12 109.4(3) . . ?
F14 B1 F12 108.9(3) . . ?
F14 B1 F13 109.3(3) . . ?
F21 B2 F24 102.3(4) . . ?
F21 B2 F25 91.2(5) . . ?
F22 B2 F21 114.0(4) . . ?
F22 B2 F23 116.0(5) . . ?
F22 B2 F24 107.0(4) . . ?
F23 B2 F21 112.7(4) . . ?
F23 B2 F24 102.9(4) . . ?
F26 B2 F21 123.0(8) . . ?
F26 B2 F25 108.4(11) . . ?
F26 B2 F27 113.4(12) . . ?
F27 B2 F21 115.5(11) . . ?
F27 B2 F25 98.8(9) . . ?
F32 B3 F31 110.0(3) . . ?
F32 B3 F33 110.3(3) . . ?
F32 B3 F34 110.3(3) . . ?
F33 B3 F31 108.0(3) . . ?
F33 B3 F34 109.4(3) . . ?
F34 B3 F31 108.9(3) . . ?
F41 B4 F42 106.5(6) . . ?
F41 B4 F43 99.9(5) . . ?
F41 B4 F47 111.4(5) . . ?
F41 B4 F45 96.4(5) . . ?
F44 B4 F41 127.1(9) . . ?
F44 B4 F42 111.6(6) . . ?
F44 B4 F43 112.2(8) . . ?
F43 B4 F42 94.3(7) . . ?
F47 B4 F45 91.8(7) . . ?
F46 B4 F41 122.3(8) . . ?
F46 B4 F47 121.4(9) . . ?
F46 B4 F45 103.0(8) . . ?
O100 N100 O101 123.2(5) . . ?
O100 N100 C100 120.2(4) . . ?
O101 N100 C100 116.6(4) . . ?
N100 C100 H10A 109.5 . . ?
N100 C100 H10B 109.5 . . ?
N100 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O200 N200 O201 122.0(5) . . ?
O200 N200 C200 120.8(5) . . ?
O201 N200 C200 117.1(5) . . ?
N200 C200 H20D 109.5 . . ?
N200 C200 H20E 109.5 . . ?
N200 C200 H20F 109.5 . . ?
H20D C200 H20E 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
O300 N300 C300 118.2(4) . . ?
O301 N300 O300 122.1(4) . . ?
O301 N300 C300 119.5(4) . . ?
N300 C300 H30C 109.5 . . ?
N300 C300 H30D 109.5 . . ?
N300 C300 H30E 109.5 . . ?
H30C C300 H30D 109.5 . . ?
H30C C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
O400 N400 C400 119.4(3) . . ?
O401 N400 O400 123.7(4) . . ?
O401 N400 C400 116.9(3) . . ?
N400 C400 H40A 109.5 . . ?
N400 C400 H40B 109.5 . . ?
N400 C400 H40C 109.5 . . ?
H40A C400 H40B 109.5 . . ?
H40A C400 H40C 109.5 . . ?
H40B C400 H40C 109.5 . . ?
O500 N500 C500 116.4(4) . . ?
O501 N500 O500 123.4(4) . . ?
O501 N500 C500 120.2(4) . . ?
N500 C500 H50A 109.5 . . ?
N500 C500 H50B 109.5 . . ?
N500 C500 H50C 109.5 . . ?
H50A C500 H50B 109.5 . . ?
H50A C500 H50C 109.5 . . ?
H50B C500 H50C 109.5 . . ?
O600 N600 C600 125.7(10) . . ?
O601 N600 O600 117.6(12) . . ?
O601 N600 C600 116.1(14) . . ?
N600 C600 H60A 109.5 . . ?
N600 C600 H60B 109.5 . . ?
N600 C600 H60C 109.5 . . ?
H60A C600 H60B 109.5 . . ?
H60A C600 H60C 109.5 . . ?
H60B C600 H60C 109.5 . . ?
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
Fe1 N1 1.986(2) . ?
Fe1 N2 1.939(2) . ?
Fe1 N9 1.982(2) . ?
Fe1 N10 1.961(2) . ?
Fe1 N17 1.997(3) . ?
Fe1 N18 1.934(2) . ?
Fe2 N6 2.032(2) . ?
Fe2 N8 2.081(3) . ?
Fe2 N14 2.047(3) . ?
Fe2 N16 2.083(4) . ?
Fe2 N22 2.048(3) . ?
Fe2 N24 2.061(3) . ?
O1 C1 1.352(4) . ?
O1 C2 1.376(4) . ?
O2 C23 1.373(4) . ?
O2 C24 1.340(4) . ?
O3 C25 1.344(4) . ?
O3 C26 1.379(4) . ?
O4 C47 1.372(5) . ?
O4 C48 1.336(7) . ?
O5 C49 1.342(4) . ?
O5 C50 1.373(4) . ?
O6 C71 1.379(4) . ?
O6 C72 1.348(4) . ?
N1 C1 1.290(4) . ?
N1 C3 1.410(4) . ?
N2 N3 1.363(3) . ?
N2 C4 1.321(4) . ?
N3 C9 1.322(4) . ?
N4 C4 1.357(4) . ?
N4 C5 1.472(4) . ?
N4 C9 1.375(4) . ?
N5 N6 1.385(3) . ?
N5 C16 1.319(4) . ?
N6 C21 1.320(4) . ?
N7 C16 1.373(4) . ?
N7 C17 1.471(4) . ?
N7 C21 1.347(4) . ?
N8 C22 1.405(4) . ?
N8 C24 1.293(4) . ?
N9 C25 1.290(4) . ?
N9 C27 1.406(4) . ?
N10 N11 1.373(3) . ?
N10 C28 1.317(4) . ?
N11 C33 1.318(4) . ?
N12 C28 1.362(4) . ?
N12 C29 1.475(4) . ?
N12 C33 1.377(4) . ?
N13 N14 1.379(3) . ?
N13 C40 1.317(4) . ?
N14 C45 1.316(4) . ?
N15 C40 1.381(4) . ?
N15 C41 1.483(4) . ?
N15 C45 1.358(4) . ?
N16 C46 1.404(5) . ?
N16 C48 1.295(5) . ?
N17 C49 1.289(4) . ?
N17 C51 1.415(4) . ?
N18 N19 1.370(3) . ?
N18 C52 1.325(4) . ?
N19 C57 1.316(4) . ?
N20 C52 1.351(4) . ?
N20 C53 1.471(4) . ?
N20 C57 1.378(4) . ?
N21 N22 1.375(3) . ?
N21 C64 1.316(4) . ?
N22 C69 1.317(4) . ?
N23 C64 1.379(4) . ?
N23 C65 1.472(4) . ?
N23 C69 1.354(4) . ?
N24 C70 1.399(4) . ?
N24 C72 1.290(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.337(4) . ?
C3 C4 1.439(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.532(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.544(5) . ?
C6 C8 1.481(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.464(4) . ?
C10 C11 1.401(4) . ?
C10 C15 1.395(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(4) . ?
C14 C15 1.383(4) . ?
C14 C16 1.473(4) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.524(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.529(5) . ?
C18 C20 1.518(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.446(4) . ?
C22 C23 1.338(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.341(4) . ?
C27 C28 1.445(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C29 C30A 1.501(7) . ?
C29 C30B 1.588(18) . ?
C30A H30A 0.9800 . ?
C30A C31A 1.519(9) . ?
C30A C32A 1.537(8) . ?
C30B H30B 0.9800 . ?
C30B C31B 1.55(2) . ?
C30B C32B 1.43(2) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33 C34 1.474(4) . ?
C34 C35 1.397(4) . ?
C34 C39 1.392(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.401(4) . ?
C38 C39 1.394(4) . ?
C38 C40 1.474(4) . ?
C39 H39 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.548(5) . ?
C42 H42 0.9800 . ?
C42 C43 1.521(5) . ?
C42 C44 1.519(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.451(4) . ?
C46 C47 1.337(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.345(4) . ?
C51 C52 1.441(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.528(5) . ?
C54 H54 0.9800 . ?
C54 C55 1.512(5) . ?
C54 C56 1.515(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.471(4) . ?
C58 C59 1.395(4) . ?
C58 C63 1.388(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.392(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.385(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.396(5) . ?
C62 C63 1.397(4) . ?
C62 C64 1.465(4) . ?
C63 H63 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.532(5) . ?
C66 H66 0.9800 . ?
C66 C67 1.521(5) . ?
C66 C68 1.527(5) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.447(4) . ?
C70 C71 1.350(4) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
F11 B1 1.372(4) . ?
F12 B1 1.399(4) . ?
F13 B1 1.396(4) . ?
F14 B1 1.385(4) . ?
F21 B2 1.356(5) . ?
F22 B2 1.328(6) . ?
F23 B2 1.347(6) . ?
F24 B2 1.444(6) . ?
F25 B2 1.644(12) . ?
F26 B2 1.231(13) . ?
F27 B2 1.35(2) . ?
F31 B3 1.413(4) . ?
F32 B3 1.383(4) . ?
F33 B3 1.391(5) . ?
F34 B3 1.395(4) . ?
F41 B4 1.359(6) . ?
F44 B4 1.145(9) . ?
F42 B4 1.557(11) . ?
F43 B4 1.504(9) . ?
F47 B4 1.461(9) . ?
F45 B4 1.635(11) . ?
F46 B4 1.143(12) . ?
O100 N100 1.204(5) . ?
O101 N100 1.215(4) . ?
N100 C100 1.466(6) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
O200 N200 1.201(5) . ?
O201 N200 1.212(5) . ?
N200 C200 1.469(7) . ?
C200 H20D 0.9600 . ?
C200 H20E 0.9600 . ?
C200 H20F 0.9600 . ?
O300 N300 1.207(5) . ?
O301 N300 1.204(4) . ?
N300 C300 1.457(5) . ?
C300 H30C 0.9600 . ?
C300 H30D 0.9600 . ?
C300 H30E 0.9600 . ?
O400 N400 1.221(4) . ?
O401 N400 1.217(4) . ?
N400 C400 1.473(5) . ?
C400 H40A 0.9600 . ?
C400 H40B 0.9600 . ?
C400 H40C 0.9600 . ?
O500 N500 1.239(5) . ?
O501 N500 1.185(5) . ?
N500 C500 1.454(6) . ?
C500 H50A 0.9600 . ?
C500 H50B 0.9600 . ?
C500 H50C 0.9600 . ?
O600 N600 1.229(17) . ?
O601 N600 1.185(10) . ?
N600 C600 1.40(2) . ?
C600 H60A 0.9600 . ?
C600 H60B 0.9600 . ?
C600 H60C 0.9600 . ?
