#------------------------------------------------------------------------------
#$Date: 2018-08-12 04:09:26 +0200 (Sun 12 de Aug de 2018) $
#$Revision: 209608 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002403.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_7002403
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
_publ_section_title
;
 Diastereoselective complex formation with a simple C2-symmetric
 hexadentate ligand based on a 1,1'-binaphthalene scaffold
;
_journal_coden_ASTM              DTARAF
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8165
_journal_page_last               8167
_journal_paper_doi               10.1039/b916996m
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         '(C42 H28 Fe N6), 2(B F4), 2(H2 O)'
_chemical_formula_sum            'C42 H32 B2 F8 Fe N6 O2'
_chemical_formula_weight         882.2
_space_group_IT_number           214
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-01-05
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   30.4864(9)
_cell_length_b                   30.4864(9)
_cell_length_c                   30.4864(9)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    123
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     28334.7(14)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            80792
_diffrn_reflns_theta_full        26.390
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.889
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10704.337
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.00
_refine_ls_abs_structure_details 'Flack (1983), 2092 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.006688
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.584 0.530 0.241 -0.518E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1325
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0796
_reflns_limit_h_max              22
_reflns_limit_h_min              -20
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              2
_reflns_number_gt                3554
_reflns_number_total             4860
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.50
_oxford_diffrn_Wilson_scale      826.74
_oxford_refine_ls_r_factor_ref   0.0763
_oxford_refine_ls_scale          0.04582(15)
_oxford_reflns_number_all        4824
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'gq46_123k_0m in I-43m'
_cod_data_source_file            B916996M.txt
_cod_data_source_block           gq46_123k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 41 3 2 '
_cod_original_formula_sum        'C42 H32 B2.00 F8.00 Fe1 N6 O2.00'
_cod_database_code               7002403
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z+1/2
y,z,x
y+1/2,z+1/2,x+1/2
z,x,y
z+1/2,x+1/2,y+1/2
-y+1/4,x+3/4,z+1/4
-y+3/4,x+5/4,z+3/4
-z+1/4,y+3/4,x+1/4
-z+3/4,y+5/4,x+3/4
-x+1/4,z+3/4,y+1/4
-x+3/4,z+5/4,y+3/4
-x+1/2,-y,z+1/2
-x+1,-y+1/2,z+1
-z,x+1/2,-y+1/2
-z+1/2,x+1,-y+1
-x,y+1/2,-z+1/2
-x+1/2,y+1,-z+1
-y+1/2,-z,x+1/2
-y+1,-z+1/2,x+1
-z+1/2,-x,y+1/2
-z+1,-x+1/2,y+1
y+1/4,-x+1/4,z+3/4
y+3/4,-x+3/4,z+5/4
z+1/4,-y+1/4,x+3/4
z+3/4,-y+3/4,x+5/4
x+1/4,-z+1/4,y+3/4
x+3/4,-z+3/4,y+5/4
-y,z+1/2,-x+1/2
-y+1/2,z+1,-x+1
-z+3/4,-y+3/4,-x+3/4
-z+5/4,-y+5/4,-x+5/4
-x+3/4,-z+3/4,-y+3/4
-x+5/4,-z+5/4,-y+5/4
-y+3/4,-x+3/4,-z+3/4
-y+5/4,-x+5/4,-z+5/4
y+1/2,-z+1/2,-x
y+1,-z+1,-x+1/2
y+3/4,x+1/4,-z+1/4
y+5/4,x+3/4,-z+3/4
z+3/4,y+1/4,-x+1/4
z+5/4,y+3/4,-x+3/4
x+3/4,z+1/4,-y+1/4
x+5/4,z+3/4,-y+3/4
x+1/2,-y+1/2,-z
x+1,-y+1,-z+1/2
z+1/2,-x+1/2,-y
z+1,-x+1,-y+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Fe1 Fe 0.51114(3) 0.5000 0.2500 0.0490 1.0000 Uani S T . . . . .
N1 N 0.46502(13) 0.45413(10) 0.24970(12) 0.0478 1.0000 Uani . . . . . . .
N2 N 0.50891(14) 0.48703(11) 0.18904(11) 0.0520 1.0000 Uani . . . . . . .
N3 N 0.56028(14) 0.53653(12) 0.22769(13) 0.0562 1.0000 Uani . . . . . . .
C1 C 0.44302(16) 0.43821(13) 0.28451(15) 0.0512 1.0000 Uani . . . . . . .
C2 C 0.41018(17) 0.40722(15) 0.28062(17) 0.0562 1.0000 Uani . . . . . . .
C3 C 0.39917(16) 0.39153(14) 0.23969(17) 0.0568 1.0000 Uani . . . . . . .
C4 C 0.42137(17) 0.40705(14) 0.20294(16) 0.0557 1.0000 Uani . . . . . . .
C5 C 0.45391(15) 0.43889(12) 0.21033(13) 0.0474 1.0000 Uani . . . . . . .
C6 C 0.47995(17) 0.45829(15) 0.17342(15) 0.0534 1.0000 Uani . . . . . . .
C7 C 0.47606(19) 0.45009(15) 0.12896(16) 0.0606 1.0000 Uani . . . . . . .
C8 C 0.5030(2) 0.47270(16) 0.10030(16) 0.0654 1.0000 Uani . . . . . . .
C9 C 0.5337(2) 0.5022(2) 0.11616(16) 0.0699 1.0000 Uani . . . . . . .
C10 C 0.53578(18) 0.50865(15) 0.16139(15) 0.0582 1.0000 Uani . . . . . . .
C11 C 0.56693(17) 0.53472(14) 0.18572(16) 0.0586 1.0000 Uani . . . . . . .
C12 C 0.5956(2) 0.55089(16) 0.25456(17) 0.0637 1.0000 Uani . . . . . . .
C13 C 0.6310(2) 0.52207(18) 0.26116(18) 0.0692 1.0000 Uani . . . . . . .
C14 C 0.6651(2) 0.5357(2) 0.2897(2) 0.0765 1.0000 Uani . . . . . . .
C15 C 0.7011(3) 0.5073(3) 0.3003(2) 0.0977 1.0000 Uani . . . . . . .
C16 C 0.7357(3) 0.5210(4) 0.3243(3) 0.1248 1.0000 Uani . . . . . . .
C17 C 0.7350(3) 0.5654(4) 0.3418(4) 0.1356 1.0000 Uani . . . . . . .
C18 C 0.7024(3) 0.5931(3) 0.3327(3) 0.1187 1.0000 Uani . . . . . . .
C19 C 0.6662(3) 0.5788(2) 0.3067(2) 0.0924 1.0000 Uani . . . . . . .
C20 C 0.6286(3) 0.60659(19) 0.2992(2) 0.0860 1.0000 Uani . . . . . . .
C21 C 0.5948(2) 0.59237(17) 0.27383(19) 0.0722 1.0000 Uani . . . . . . .
B1 B 0.41904(19) 0.41904(19) 0.41904(19) 0.0459 0.5000 Uani DS TU . . . . .
B2 B 0.42914(19) 0.42914(19) 0.42914(19) 0.0478 0.5000 Uani DS TU . . . . .
B11 B 0.6411(3) 0.4044(2) 0.3895(3) 0.0725 0.5000 Uani D U . . . . .
F1 F 0.39227(15) 0.39227(15) 0.39227(15) 0.0475 0.5000 Uani DS TU . . . . .
F2 F 0.45598(15) 0.45598(15) 0.45598(15) 0.0561 0.5000 Uani DS TU . . . . .
F3 F 0.4536(3) 0.4371(4) 0.3942(3) 0.0641 0.3000 Uani D U . . . . .
F4 F 0.43566(14) 0.44168(18) 0.38561(13) 0.0640 0.7000 Uani D U . . . . .
F11 F 0.6514(3) 0.3660(2) 0.3652(3) 0.0694 0.5000 Uani D U . . . . .
F12 F 0.6584(2) 0.4415(2) 0.3684(3) 0.1004 0.5000 Uani D U . . . . .
F13 F 0.5953(2) 0.4094(2) 0.3923(2) 0.0602 0.5000 Uani D U . . . . .
F14 F 0.6585(2) 0.4014(2) 0.4322(2) 0.0879 0.5000 Uani D U . . . . .
B21 B 0.6334(6) 0.4776(6) 0.0380(5) 0.1239 0.1667 Uani D U . . . . .
F21 F 0.6397(5) 0.4639(6) 0.0822(5) 0.1154 0.1670 Uani D U . . . . .
F22 F 0.6300(7) 0.5245(6) 0.0369(8) 0.1114 0.1667 Uani D U . . . . .
F23 F 0.5927(7) 0.4601(10) 0.0244(9) 0.1360 0.1667 Uani D U . . . . .
F24 F 0.6666(8) 0.4584(9) 0.0108(7) 0.1210 0.1667 Uani D U . . . . .
O1 O 0.6340(6) 0.4770(6) 0.0392(5) 0.1233 0.1667 Uani . U . . . . .
O2 O 0.6333(5) 0.4524(6) 0.0957(5) 0.1029 0.1667 Uani . U . . . . .
O3 O 0.5943(14) 0.5054(14) 0.0233(11) 0.1194 0.1670 Uani . U . . . . .
O4 O 0.4967(8) 0.5033(8) 0.0033(8) 0.1449 0.4500 Uani S TU . . . . .
O5 O 0.5653(19) 0.4969(18) 0.0116(17) 0.1422 0.1500 Uani . U . . . . .
O6 O 0.520(2) 0.480(2) -0.020(2) 0.1492 0.1500 Uani S TU . . . . .
O8 O 0.5653(17) 0.4347(17) -0.0653(17) 0.1664 0.1500 Uani S TU . . . . .
O9 O 0.6784(15) 0.3750 -0.0716(15) 0.1536 0.2000 Uani S TU . . . . .
H11 H 0.4497 0.4496 0.3127 0.0616 1.0000 Uiso R . . . . . .
H21 H 0.3962 0.3958 0.3060 0.0707 1.0000 Uiso R . . . . . .
H31 H 0.3760 0.3709 0.2365 0.0685 1.0000 Uiso R . . . . . .
H41 H 0.4155 0.3961 0.1744 0.0716 1.0000 Uiso R . . . . . .
H71 H 0.4548 0.4298 0.1186 0.0757 1.0000 Uiso R . . . . . .
H81 H 0.5015 0.4674 0.0696 0.0815 1.0000 Uiso R . . . . . .
H91 H 0.5520 0.5188 0.0973 0.0820 1.0000 Uiso R . . . . . .
H111 H 0.5902 0.5500 0.1717 0.0727 1.0000 Uiso R . . . . . .
H151 H 0.7009 0.4774 0.2914 0.1272 1.0000 Uiso R . . . . . .
H161 H 0.7603 0.5025 0.3291 0.1203 1.0000 Uiso R . . . . . .
H171 H 0.7587 0.5741 0.3600 0.1422 1.0000 Uiso R . . . . . .
H181 H 0.7045 0.6221 0.3440 0.1318 1.0000 Uiso R . . . . . .
H201 H 0.6292 0.6354 0.3111 0.1164 1.0000 Uiso R . . . . . .
H211 H 0.5688 0.6093 0.2713 0.1001 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 46_455 Fe1 . N1 46_455 158.18(16) yes
N3 46_455 Fe1 . N2 46_455 78.98(17) yes
N1 46_455 Fe1 . N2 46_455 79.84(16) yes
N3 46_455 Fe1 . N1 . 98.10(15) yes
N1 46_455 Fe1 . N1 . 89.7(2) yes
N2 46_455 Fe1 . N1 . 97.23(16) yes
N3 46_455 Fe1 . N2 . 104.18(17) yes
N1 46_455 Fe1 . N2 . 97.23(16) yes
N2 46_455 Fe1 . N2 . 175.9(3) yes
N1 . Fe1 . N2 . 79.84(16) yes
N3 46_455 Fe1 . N3 . 82.1(2) yes
N1 46_455 Fe1 . N3 . 98.10(15) yes
N2 46_455 Fe1 . N3 . 104.18(17) yes
N1 . Fe1 . N3 . 158.18(16) yes
N2 . Fe1 . N3 . 78.98(17) yes
Fe1 . N1 . C1 . 127.2(3) yes
Fe1 . N1 . C5 . 115.5(3) yes
C1 . N1 . C5 . 117.3(4) yes
Fe1 . N2 . C6 . 120.7(3) yes
Fe1 . N2 . C10 . 119.2(3) yes
C6 . N2 . C10 . 120.1(4) yes
Fe1 . N3 . C11 . 115.6(3) yes
Fe1 . N3 . C12 . 123.1(3) yes
C11 . N3 . C12 . 117.6(4) yes
N1 . C1 . C2 . 122.7(4) yes
N1 . C1 . H11 . 118.4 no
C2 . C1 . H11 . 118.9 no
C1 . C2 . C3 . 119.5(5) yes
C1 . C2 . H21 . 120.3 no
C3 . C2 . H21 . 120.2 no
C2 . C3 . C4 . 119.5(5) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 116.7(4) yes
C3 . C4 . H41 . 121.8 no
C5 . C4 . H41 . 121.5 no
C4 . C5 . N1 . 124.4(4) yes
C4 . C5 . C6 . 121.7(4) yes
N1 . C5 . C6 . 113.9(4) yes
C5 . C6 . N2 . 110.0(4) yes
C5 . C6 . C7 . 128.2(5) yes
N2 . C6 . C7 . 121.7(5) yes
C6 . C7 . C8 . 118.6(5) yes
C6 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 121.2 no
C7 . C8 . C9 . 120.3(5) yes
C7 . C8 . H81 . 120.6 no
C9 . C8 . H81 . 119.1 no
C8 . C9 . C10 . 118.0(5) yes
C8 . C9 . H91 . 122.3 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . N2 . 121.4(5) yes
C9 . C10 . C11 . 128.1(5) yes
N2 . C10 . C11 . 110.4(4) yes
C10 . C11 . N3 . 115.3(4) yes
C10 . C11 . H111 . 122.0 no
N3 . C11 . H111 . 122.7 no
N3 . C12 . C13 . 118.1(5) yes
N3 . C12 . C21 . 120.6(5) yes
C13 . C12 . C21 . 121.3(6) yes
C13 46_455 C13 . C12 . 119.6(4) yes
C13 46_455 C13 . C14 . 122.5(4) yes
C12 . C13 . C14 . 117.9(5) yes
C13 . C14 . C15 . 121.6(6) yes
C13 . C14 . C19 . 121.0(6) yes
C15 . C14 . C19 . 117.3(6) yes
C14 . C15 . C16 . 122.3(8) yes
C14 . C15 . H151 . 120.6 no
C16 . C15 . H151 . 117.1 no
C15 . C16 . C17 . 118.4(9) yes
C15 . C16 . H161 . 121.1 no
C17 . C16 . H161 . 120.6 no
C16 . C17 . C18 . 121.6(8) yes
C16 . C17 . H171 . 117.6 no
C18 . C17 . H171 . 120.9 no
C17 . C18 . C19 . 119.9(9) yes
C17 . C18 . H181 . 117.6 no
C19 . C18 . H181 . 122.5 no
C18 . C19 . C14 . 120.4(7) yes
C18 . C19 . C20 . 121.6(7) yes
C14 . C19 . C20 . 117.9(6) yes
C19 . C20 . C21 . 120.4(6) yes
C19 . C20 . H201 . 117.8 no
C21 . C20 . H201 . 121.8 no
C12 . C21 . C20 . 121.0(6) yes
C12 . C21 . H211 . 118.3 no
C20 . C21 . H211 . 120.4 no
F3 3_555 B1 . F3 5_555 108.7(6) yes
F3 3_555 B1 . F4 5_555 96.7(6) yes
F4 5_555 B1 . F4 3_555 119.41(12) yes
F3 3_555 B1 . F1 . 110.2(6) yes
F3 5_555 B1 . F1 . 110.2(6) yes
F4 5_555 B1 . F1 . 94.4(5) yes
F4 3_555 B1 . F1 . 94.4(5) yes
F4 5_555 B1 . F2 . 85.6(5) yes
F4 3_555 B1 . F2 . 85.6(5) yes
F3 3_555 B1 . F3 . 108.7(6) yes
F3 5_555 B1 . F3 . 108.7(6) yes
F1 . B1 . F3 . 110.2(6) yes
F3 3_555 B1 . F4 . 134.6(7) yes
F3 5_555 B1 . F4 . 96.7(6) yes
F4 5_555 B1 . F4 . 119.41(12) yes
F4 3_555 B1 . F4 . 119.41(12) yes
F1 . B1 . F4 . 94.4(5) yes
F2 . B1 . F4 . 85.6(5) yes
F4 5_555 B2 . F4 3_555 110.9(4) yes
F4 5_555 B2 . F3 3_555 97.7(7) yes
F3 5_555 B2 . F3 3_555 119.88(8) yes
F4 5_555 B2 . F1 . 72.0(4) yes
F4 3_555 B2 . F1 . 72.0(4) yes
F3 5_555 B2 . F1 . 88.0(6) yes
F3 3_555 B2 . F1 . 88.0(6) yes
F4 5_555 B2 . F2 . 108.0(4) yes
F4 3_555 B2 . F2 . 108.0(4) yes
F3 5_555 B2 . F2 . 92.0(6) yes
F3 3_555 B2 . F2 . 92.0(6) yes
F4 5_555 B2 . F3 . 136.9(7) yes
F4 3_555 B2 . F3 . 97.7(7) yes
F3 5_555 B2 . F3 . 119.88(8) yes
F3 3_555 B2 . F3 . 119.88(8) yes
F1 . B2 . F3 . 88.0(6) yes
F4 5_555 B2 . F4 . 110.9(4) yes
F4 3_555 B2 . F4 . 110.9(4) yes
F3 5_555 B2 . F4 . 97.7(7) yes
F3 3_555 B2 . F4 . 136.9(7) yes
F2 . B2 . F3 . 92.0(6) yes
F2 . B2 . F4 . 108.0(4) yes
F11 . B11 . F12 . 110.0(7) yes
F11 . B11 . F13 . 109.9(7) yes
F12 . B11 . F13 . 108.4(6) yes
F11 . B11 . F14 . 110.0(6) yes
F12 . B11 . F14 . 109.5(7) yes
F13 . B11 . F14 . 108.9(6) yes
F21 . B21 . F22 . 109.1(12) yes
F21 . B21 . F23 . 106.5(13) yes
F22 . B21 . F23 . 107.9(14) yes
F21 . B21 . F24 . 109.4(12) yes
F22 . B21 . F24 . 116.4(13) yes
F23 . B21 . F24 . 107.1(14) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . N3 46_455 1.987(4) yes
Fe1 . N1 46_455 1.983(4) yes
Fe1 . N2 46_455 1.901(3) yes
Fe1 . N1 . 1.983(4) yes
Fe1 . N2 . 1.901(3) yes
Fe1 . N3 . 1.987(4) yes
N1 . C1 . 1.346(6) yes
N1 . C5 . 1.331(6) yes
N2 . C6 . 1.332(6) yes
N2 . C10 . 1.348(6) yes
N3 . C11 . 1.297(6) yes
N3 . C12 . 1.422(7) yes
C1 . C2 . 1.382(7) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.378(7) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.392(7) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.406(7) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.498(6) yes
C6 . C7 . 1.383(7) yes
C7 . C8 . 1.383(8) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.384(9) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.395(7) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.443(8) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.405(8) yes
C12 . C21 . 1.395(8) yes
C13 . C13 46_455 1.508(11) yes
C13 . C14 . 1.418(8) yes
C14 . C15 . 1.435(10) yes
C14 . C19 . 1.415(10) yes
C15 . C16 . 1.349(11) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.456(15) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.333(14) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.426(11) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.443(11) yes
C20 . C21 . 1.359(9) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
B1 . F3 3_555 1.409(7) yes
B1 . F3 5_555 1.409(7) yes
B1 . F4 5_555 1.331(4) yes
B1 . F4 3_555 1.331(4) yes
B1 . F1 . 1.414(8) yes
B1 . F2 . 1.950(12) yes
B1 . F3 . 1.409(7) yes
B1 . F4 . 1.331(4) yes
B2 . F4 5_555 1.395(4) yes
B2 . F4 3_555 1.395(4) yes
B2 . F3 5_555 1.322(7) yes
B2 . F3 3_555 1.322(7) yes
B2 . F2 . 1.417(8) yes
B2 . F3 . 1.322(7) yes
B2 . F4 . 1.395(4) yes
B11 . F11 . 1.421(8) yes
B11 . F12 . 1.404(8) yes
B11 . F13 . 1.406(8) yes
B11 . F14 . 1.409(8) yes
B21 . F21 . 1.423(9) yes
B21 . F22 . 1.434(9) yes
B21 . F23 . 1.415(9) yes
B21 . F24 . 1.434(9) yes
