#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:40:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178476 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/97/4029715.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_4029715
loop_
_publ_author_name
'White, Nicholas G.'
'Beer, Paul D.'
_publ_section_title
;
 A ferrocene redox-active triazolium macrocycle that binds and senses
 chloride.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              246
_journal_page_last               252
_journal_paper_doi               10.3762/bjoc.8.25
_journal_volume                  8
_journal_year                    2012
_chemical_compound_source        synthesised
_chemical_formula_moiety         'C52 H52 Fe2 N12'
_chemical_formula_sum            'C52 H52 Fe2 N12'
_chemical_formula_weight         956.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 101.439(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.1393(8)
_cell_length_b                   11.1627(2)
_cell_length_c                   9.8316(2)
_cell_measurement_reflns_used    5565
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.9808
_cell_measurement_theta_min      1.7683
_cell_volume                     2273.90(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'Crystal Clear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29726
_diffrn_reflns_theta_full        27.184
_diffrn_reflns_theta_max         31.981
_diffrn_reflns_theta_min         1.905
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.0007642
_refine_ls_shift/su_mean         0.0000192
_refine_ls_structure_factor_coef Fsqd
_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: 
 0.124E+04 0.183E+04 0.109E+04 416. 62.6 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0980
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0980
_reflns_limit_h_max              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4310
_reflns_number_total             7996
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.95
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_r_factor_ref   0.0645
_oxford_refine_ls_scale          4.01(4)
_oxford_reflns_number_all        5334
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            1860-5397-8-25-S2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4029715
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  72,X'S) H   (  71,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 282,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Fe1 Fe 0.219354(18) 0.50036(3) 0.73434(4) 0.0255 1.0000 Uani .
C2 C 0.23619(13) 0.3668(2) 0.6043(3) 0.0295 1.0000 Uani .
C3 C 0.28573(13) 0.3678(2) 0.7264(3) 0.0281 1.0000 Uani .
C4 C 0.25543(13) 0.3495(2) 0.8429(3) 0.0306 1.0000 Uani .
C5 C 0.18765(14) 0.3387(2) 0.7923(3) 0.0328 1.0000 Uani .
C6 C 0.17566(13) 0.3488(2) 0.6445(3) 0.0324 1.0000 Uani .
C7 C 0.35659(13) 0.3863(2) 0.7313(3) 0.0311 1.0000 Uani .
N8 N 0.38794(10) 0.2785(2) 0.6895(2) 0.0289 1.0000 Uani .
N9 N 0.41178(13) 0.2807(2) 0.5726(2) 0.0406 1.0000 Uani .
N10 N 0.43852(13) 0.1747(2) 0.5619(2) 0.0397 1.0000 Uani .
C11 C 0.43209(12) 0.1058(2) 0.6719(3) 0.0303 1.0000 Uani .
C12 C 0.39939(13) 0.1715(2) 0.7533(3) 0.0312 1.0000 Uani .
C13 C 0.45754(13) -0.0199(2) 0.6886(3) 0.0329 1.0000 Uani .
C14 C 0.41386(13) -0.1082(2) 0.5956(3) 0.0322 1.0000 Uani .
C15 C 0.43838(13) -0.2377(2) 0.6148(3) 0.0340 1.0000 Uani .
C16 C 0.39526(13) -0.3193(2) 0.5231(3) 0.0330 1.0000 Uani .
C17 C 0.35653(13) -0.3765(2) 0.4436(3) 0.0315 1.0000 Uani .
C18 C 0.30862(13) -0.4361(2) 0.3517(3) 0.0326 1.0000 Uani .
C19 C 0.26599(13) -0.4817(2) 0.2694(3) 0.0311 1.0000 Uani .
C20 C 0.20932(13) -0.5311(2) 0.1751(3) 0.0338 1.0000 Uani .
C21 C 0.14820(13) -0.5105(3) 0.2327(3) 0.0340 1.0000 Uani .
C22 C 0.08586(14) -0.5544(3) 0.1369(3) 0.0356 1.0000 Uani .
C23 C 0.03059(13) -0.5482(2) 0.2105(3) 0.0327 1.0000 Uani .
N24 N 0.00766(12) -0.4408(2) 0.2477(3) 0.0370 1.0000 Uani .
N25 N -0.03690(11) -0.4607(2) 0.3223(3) 0.0372 1.0000 Uani .
N26 N -0.04211(11) -0.5801(2) 0.3337(2) 0.0328 1.0000 Uani .
C27 C -0.00120(14) -0.6377(2) 0.2657(3) 0.0341 1.0000 Uani .
C28 C -0.08810(14) -0.6331(3) 0.4100(3) 0.0373 1.0000 Uani .
C29 C -0.15595(13) -0.6384(2) 0.3248(3) 0.0310 1.0000 Uani .
C30 C -0.17452(13) -0.6353(2) 0.1772(3) 0.0293 1.0000 Uani .
C31 C -0.24270(13) -0.6479(2) 0.1413(3) 0.0309 1.0000 Uani .
C32 C -0.26671(13) -0.6606(2) 0.2660(3) 0.0327 1.0000 Uani .
C33 C -0.21321(14) -0.6546(2) 0.3796(3) 0.0330 1.0000 Uani .
H21 H 0.2422 0.3787 0.5098 0.0349 1.0000 Uiso R
H41 H 0.2770 0.3459 0.9410 0.0358 1.0000 Uiso R
H51 H 0.1555 0.3289 0.8482 0.0380 1.0000 Uiso R
H61 H 0.1329 0.3476 0.5825 0.0378 1.0000 Uiso R
H72 H 0.3777 0.4079 0.8260 0.0365 1.0000 Uiso R
H71 H 0.3613 0.4508 0.6687 0.0364 1.0000 Uiso R
H121 H 0.3872 0.1501 0.8371 0.0362 1.0000 Uiso R
H132 H 0.5005 -0.0220 0.6647 0.0388 1.0000 Uiso R
H131 H 0.4627 -0.0435 0.7858 0.0387 1.0000 Uiso R
H141 H 0.4113 -0.0855 0.4982 0.0386 1.0000 Uiso R
H142 H 0.3702 -0.1043 0.6153 0.0381 1.0000 Uiso R
H151 H 0.4818 -0.2419 0.5943 0.0403 1.0000 Uiso R
H152 H 0.4391 -0.2620 0.7121 0.0397 1.0000 Uiso R
H201 H 0.2149 -0.6168 0.1634 0.0393 1.0000 Uiso R
H202 H 0.2042 -0.4917 0.0860 0.0394 1.0000 Uiso R
H211 H 0.1533 -0.5529 0.3214 0.0411 1.0000 Uiso R
H212 H 0.1436 -0.4257 0.2502 0.0407 1.0000 Uiso R
H222 H 0.0905 -0.6381 0.1088 0.0418 1.0000 Uiso R
H221 H 0.0773 -0.5052 0.0530 0.0422 1.0000 Uiso R
H271 H 0.0039 -0.7216 0.2581 0.0404 1.0000 Uiso R
H282 H -0.0724 -0.7124 0.4370 0.0463 1.0000 Uiso R
H281 H -0.0877 -0.5841 0.4944 0.0458 1.0000 Uiso R
H301 H -0.1451 -0.6244 0.1141 0.0328 1.0000 Uiso R
H311 H -0.2684 -0.6443 0.0464 0.0375 1.0000 Uiso R
H321 H -0.3118 -0.6725 0.2725 0.0386 1.0000 Uiso R
H331 H -0.2153 -0.6585 0.4792 0.0395 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 0.0020 0.0020 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'
N 0.0040 0.0030 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'
Fe 0.2960 0.8010 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C30 2_556 Fe1 C31 2_556 40.41(10) yes
C30 2_556 Fe1 C32 2_556 68.21(10) yes
C31 2_556 Fe1 C32 2_556 40.62(11) yes
C30 2_556 Fe1 C29 2_556 40.62(10) yes
C31 2_556 Fe1 C29 2_556 68.41(11) yes
C32 2_556 Fe1 C29 2_556 68.62(11) yes
C30 2_556 Fe1 C33 2_556 68.35(10) yes
C31 2_556 Fe1 C33 2_556 68.41(11) yes
C32 2_556 Fe1 C33 2_556 40.73(11) yes
C29 2_556 Fe1 C33 2_556 40.89(10) yes
C30 2_556 Fe1 C2 . 161.80(11) yes
C31 2_556 Fe1 C2 . 155.29(11) yes
C32 2_556 Fe1 C2 . 119.38(11) yes
C29 2_556 Fe1 C2 . 123.85(11) yes
C33 2_556 Fe1 C2 . 105.81(11) yes
C30 2_556 Fe1 C3 . 156.66(10) yes
C31 2_556 Fe1 C3 . 121.07(11) yes
C32 2_556 Fe1 C3 . 106.94(11) yes
C29 2_556 Fe1 C3 . 160.97(10) yes
C33 2_556 Fe1 C3 . 123.82(11) yes
C30 2_556 Fe1 C4 . 122.23(10) yes
C31 2_556 Fe1 C4 . 109.11(10) yes
C32 2_556 Fe1 C4 . 125.74(11) yes
C29 2_556 Fe1 C4 . 156.48(11) yes
C33 2_556 Fe1 C4 . 161.87(11) yes
C30 2_556 Fe1 C5 . 108.90(11) yes
C31 2_556 Fe1 C5 . 126.57(11) yes
C32 2_556 Fe1 C5 . 163.25(12) yes
C29 2_556 Fe1 C5 . 120.71(11) yes
C33 2_556 Fe1 C5 . 155.13(12) yes
C30 2_556 Fe1 C6 . 125.54(11) yes
C31 2_556 Fe1 C6 . 163.15(11) yes
C32 2_556 Fe1 C6 . 154.29(11) yes
C29 2_556 Fe1 C6 . 106.61(11) yes
C33 2_556 Fe1 C6 . 119.11(11) yes
C2 . Fe1 C3 . 40.85(10) yes
C2 . Fe1 C4 . 68.53(10) yes
C3 . Fe1 C4 . 40.82(10) yes
C2 . Fe1 C5 . 68.72(11) yes
C3 . Fe1 C5 . 68.80(10) yes
C4 . Fe1 C5 . 40.66(11) yes
C2 . Fe1 C6 . 40.89(10) yes
C3 . Fe1 C6 . 68.92(10) yes
C4 . Fe1 C6 . 68.64(11) yes
C5 . Fe1 C6 . 40.93(11) yes
Fe1 . C2 C3 . 69.97(14) yes
Fe1 . C2 C6 . 69.60(14) yes
C3 . C2 C6 . 108.5(2) yes
Fe1 . C2 H21 . 124.8 no
C3 . C2 H21 . 126.2 no
C6 . C2 H21 . 125.3 no
C2 . C3 Fe1 . 69.18(14) yes
C2 . C3 C4 . 107.5(2) yes
Fe1 . C3 C4 . 69.84(14) yes
C2 . C3 C7 . 126.0(2) yes
Fe1 . C3 C7 . 125.76(17) yes
C4 . C3 C7 . 126.5(2) yes
C3 . C4 Fe1 . 69.34(14) yes
C3 . C4 C5 . 108.1(2) yes
Fe1 . C4 C5 . 69.20(15) yes
C3 . C4 H41 . 126.6 no
Fe1 . C4 H41 . 126.5 no
C5 . C4 H41 . 125.3 no
C4 . C5 Fe1 . 70.14(14) yes
C4 . C5 C6 . 108.1(2) yes
Fe1 . C5 C6 . 69.41(14) yes
C4 . C5 H51 . 125.9 no
Fe1 . C5 H51 . 124.6 no
C6 . C5 H51 . 125.9 no
C5 . C6 C2 . 107.8(2) yes
C5 . C6 Fe1 . 69.66(15) yes
C2 . C6 Fe1 . 69.51(14) yes
C5 . C6 H61 . 125.7 no
C2 . C6 H61 . 126.4 no
Fe1 . C6 H61 . 124.1 no
C3 . C7 N8 . 112.3(2) yes
C3 . C7 H72 . 109.0 no
N8 . C7 H72 . 108.8 no
C3 . C7 H71 . 108.1 no
N8 . C7 H71 . 108.9 no
H72 . C7 H71 . 109.7 no
C7 . N8 N9 . 119.3(2) yes
C7 . N8 C12 . 130.1(2) yes
N9 . N8 C12 . 110.5(2) yes
N8 . N9 N10 . 106.9(2) yes
N9 . N10 C11 . 109.3(2) yes
N10 . C11 C12 . 107.8(2) yes
N10 . C11 C13 . 121.8(2) yes
C12 . C11 C13 . 130.4(3) yes
C11 . C12 N8 . 105.5(2) yes
C11 . C12 H121 . 129.3 no
N8 . C12 H121 . 125.2 no
C11 . C13 C14 . 112.2(2) yes
C11 . C13 H132 . 108.9 no
C14 . C13 H132 . 108.7 no
C11 . C13 H131 . 109.2 no
C14 . C13 H131 . 110.4 no
H132 . C13 H131 . 107.3 no
C13 . C14 C15 . 112.7(2) yes
C13 . C14 H141 . 109.1 no
C15 . C14 H141 . 108.4 no
C13 . C14 H142 . 109.6 no
C15 . C14 H142 . 109.0 no
H141 . C14 H142 . 107.9 no
C14 . C15 C16 . 110.9(2) yes
C14 . C15 H151 . 109.1 no
C16 . C15 H151 . 109.7 no
C14 . C15 H152 . 108.5 no
C16 . C15 H152 . 108.2 no
H151 . C15 H152 . 110.4 no
C15 . C16 C17 . 173.7(3) yes
C16 . C17 C18 . 176.0(3) yes
C17 . C18 C19 . 176.5(3) yes
C18 . C19 C20 . 174.4(3) yes
C19 . C20 C21 . 110.7(2) yes
C19 . C20 H201 . 109.9 no
C21 . C20 H201 . 108.9 no
C19 . C20 H202 . 109.4 no
C21 . C20 H202 . 108.5 no
H201 . C20 H202 . 109.5 no
C20 . C21 C22 . 114.1(2) yes
C20 . C21 H211 . 107.8 no
C22 . C21 H211 . 108.6 no
C20 . C21 H212 . 109.6 no
C22 . C21 H212 . 108.4 no
H211 . C21 H212 . 108.2 no
C21 . C22 C23 . 110.2(2) yes
C21 . C22 H222 . 110.6 no
C23 . C22 H222 . 108.2 no
C21 . C22 H221 . 109.3 no
C23 . C22 H221 . 110.6 no
H222 . C22 H221 . 108.0 no
C22 . C23 N24 . 121.5(2) yes
C22 . C23 C27 . 130.5(3) yes
N24 . C23 C27 . 107.7(2) yes
C23 . N24 N25 . 109.2(2) yes
N24 . N25 N26 . 107.0(2) yes
N25 . N26 C27 . 111.0(2) yes
N25 . N26 C28 . 121.1(2) yes
C27 . N26 C28 . 127.9(2) yes
C23 . C27 N26 . 105.1(2) yes
C23 . C27 H271 . 128.0 no
N26 . C27 H271 . 126.9 no
N26 . C28 C29 . 112.6(2) yes
N26 . C28 H282 . 106.6 no
C29 . C28 H282 . 110.7 no
N26 . C28 H281 . 108.0 no
C29 . C28 H281 . 109.5 no
H282 . C28 H281 . 109.3 no
C28 . C29 Fe1 2_556 128.52(19) yes
C28 . C29 C30 . 127.0(2) yes
Fe1 2_556 C29 C30 . 70.15(15) yes
C28 . C29 C33 . 125.3(2) yes
Fe1 2_556 C29 C33 . 69.34(15) yes
C30 . C29 C33 . 107.7(2) yes
C29 . C30 Fe1 2_556 69.22(14) yes
C29 . C30 C31 . 108.1(2) yes
Fe1 2_556 C30 C31 . 69.43(14) yes
C29 . C30 H301 . 124.9 no
Fe1 2_556 C30 H301 . 125.8 no
C31 . C30 H301 . 127.0 no
C30 . C31 Fe1 2_556 70.16(14) yes
C30 . C31 C32 . 108.3(2) yes
Fe1 2_556 C31 C32 . 69.59(14) yes
C30 . C31 H311 . 125.0 no
Fe1 2_556 C31 H311 . 123.7 no
C32 . C31 H311 . 126.7 no
C31 . C32 Fe1 2_556 69.78(14) yes
C31 . C32 C33 . 107.9(2) yes
Fe1 2_556 C32 C33 . 69.42(15) yes
C31 . C32 H321 . 126.1 no
Fe1 2_556 C32 H321 . 127.0 no
C33 . C32 H321 . 126.1 no
C29 . C33 C32 . 108.1(2) yes
C29 . C33 Fe1 2_556 69.77(15) yes
C32 . C33 Fe1 2_556 69.85(15) yes
C29 . C33 H331 . 125.8 no
C32 . C33 H331 . 126.1 no
Fe1 2_556 C33 H331 . 124.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C30 2_556 2.062(2) yes
Fe1 C31 2_556 2.052(3) yes
Fe1 C32 2_556 2.050(3) yes
Fe1 C29 2_556 2.050(3) yes
Fe1 C33 2_556 2.044(3) yes
Fe1 C2 . 2.041(2) yes
Fe1 C3 . 2.051(3) yes
Fe1 C4 . 2.058(3) yes
Fe1 C5 . 2.045(3) yes
Fe1 C6 . 2.042(3) yes
C2 C3 . 1.428(4) yes
C2 C6 . 1.426(4) yes
C2 H21 . 0.972 no
C3 C4 . 1.433(4) yes
C3 C7 . 1.503(4) yes
C4 C5 . 1.426(4) yes
C4 H41 . 0.982 no
C5 C6 . 1.429(4) yes
C5 H51 . 0.962 no
C6 H61 . 0.985 no
C7 N8 . 1.471(3) yes
C7 H72 . 0.980 no
C7 H71 . 0.964 no
N8 N9 . 1.344(3) yes
N8 C12 . 1.349(3) yes
N9 N10 . 1.325(3) yes
N10 C11 . 1.355(3) yes
C11 C12 . 1.369(4) yes
C11 C13 . 1.501(4) yes
C12 H121 . 0.942 no
C13 C14 . 1.525(4) yes
C13 H132 . 0.982 no
C13 H131 . 0.977 no
C14 C15 . 1.534(4) yes
C14 H141 . 0.981 no
C14 H142 . 0.982 no
C15 C16 . 1.466(4) yes
C15 H151 . 0.980 no
C15 H152 . 0.991 no
C16 C17 . 1.197(4) yes
C17 C18 . 1.387(4) yes
C18 C19 . 1.199(4) yes
C19 C20 . 1.469(4) yes
C20 C21 . 1.528(4) yes
C20 H201 . 0.974 no
C20 H202 . 0.967 no
C21 C22 . 1.540(4) yes
C21 H211 . 0.979 no
C21 H212 . 0.971 no
C22 C23 . 1.493(4) yes
C22 H222 . 0.985 no
C22 H221 . 0.978 no
C23 N24 . 1.370(3) yes
C23 C27 . 1.374(4) yes
N24 N25 . 1.322(3) yes
N25 N26 . 1.343(3) yes
N26 C27 . 1.355(4) yes
N26 C28 . 1.466(4) yes
C27 H271 . 0.948 no
C28 C29 . 1.512(4) yes
C28 H282 . 0.964 no
C28 H281 . 0.992 no
C29 C30 . 1.427(4) yes
C29 C33 . 1.430(4) yes
C30 C31 . 1.421(4) yes
C30 H301 . 0.969 no
C31 C32 . 1.424(4) yes
C31 H311 . 0.983 no
C32 C33 . 1.425(4) yes
C32 H321 . 0.977 no
C33 H331 . 0.990 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C7 H72 N10 3_555 144.64(8) 0.980 2.588 3.435(4) yes
C12 H121 N9 3_555 136.02(9) 0.942 2.398 3.144(4) yes
C27 H271 N24 4_545 166.78(9) 0.948 2.459 3.388(4) yes
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
8 1 5 x
#END Loops that were not found in dictionaries
