# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IVe-F
_database_code_depnum_ccdc_archive 'CCDC 1063449'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_date             13-01-28
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title '027rtrt13 in P-1'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   10.70690(10)
_cell_length_b                   14.1228(2)
_cell_length_c                   17.6276(3)
_cell_angle_alpha                98.9703(6)
_cell_angle_beta                 105.8289(7)
_cell_angle_gamma                105.9933(6)
_cell_volume                     2386.97(6)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
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'
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'
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'
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'
Cs -0.3680 2.1192 20.3892 3.5690 19.1062 0.3107 10.6620 24.3879 1.4953 213.9040
3.3352 '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'


_cell_formula_units_Z            2

# Given Formula = C45 H56 B1 Cs1 F1 Fe1 N1 O6 
# Dc =      1.29 Fooo =   1016.00 Mu =     11.14 M =    925.50
# Found Formula = C48 H63 B1 Cs1 F1 Fe1 N2 O6 
# Dc =      1.37 FOOO =   1016.00 Mu =     11.19 M =    982.60

_chemical_formula_sum            'C48 H63 B1 Cs1 F1 Fe1 N2 O6'
_chemical_formula_moiety         'C48 H63 B1 Cs1 F1 Fe1 N2 O6'
_chemical_compound_source        .
_chemical_formula_weight         982.60


_cell_measurement_reflns_used    10350
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_max          0.390

_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    1.119

# Sheldrick geometric approximatio 0.75 0.80 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.80
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            105726
_reflns_number_total             10840
_diffrn_reflns_av_R_equivalents  0.039
# Number of reflections without Friedels Law is 18878 
# Number of reflections with Friedels Law is 10840 
# Theoretical number of reflections is about 10922 


_diffrn_reflns_theta_min         5.107
_diffrn_reflns_theta_max         27.459
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        26.636
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.41
_oxford_diffrn_Wilson_scale      30.32

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.69
_refine_diff_density_max         1.71


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         10840
_refine_ls_number_restraints     0
_refine_ls_number_parameters     541
_oxford_refine_ls_R_factor_ref   0.0724
_refine_ls_wR_factor_ref         0.1167
_refine_ls_goodness_of_fit_ref   0.9522
_refine_ls_shift/su_max          0.0009049
_refine_ls_shift/su_mean         0.0000259


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10840
_refine_ls_R_factor_all          0.0724
_refine_ls_wR_factor_all         0.1167

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8026
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_gt          0.0889

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 7.86 10.5 5.15 1.50 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
_atom_site_attached_hydrogens
Cs1 Cs 0.80426(3) 0.38759(2) 0.715482(17) 0.0293 1.0000 Uani . . . . . .
Fe2 Fe 1.21545(6) 0.94550(4) 0.96763(4) 0.0261 1.0000 Uani . . . . . .
C3 C 1.1165(4) 0.9464(3) 1.0518(3) 0.0287 1.0000 Uani . . . . . .
C4 C 1.2597(4) 0.9648(3) 1.0904(3) 0.0323 1.0000 Uani . . . . . .
C5 C 1.2938(4) 0.8812(3) 1.0579(3) 0.0305 1.0000 Uani . . . . . .
C6 C 1.1706(4) 0.8064(3) 1.0000(3) 0.0285 1.0000 Uani . . . . . .
C7 C 1.0590(4) 0.8466(3) 0.9961(3) 0.0263 1.0000 Uani . . . . . .
C8 C 0.9244(4) 0.7896(3) 0.9385(2) 0.0257 1.0000 Uani . . . . . .
C9 C 0.8973(4) 0.6966(3) 0.8896(3) 0.0278 1.0000 Uani . . . . . .
C10 C 1.0116(4) 0.6580(3) 0.8968(3) 0.0322 1.0000 Uani . . . . . .
C11 C 1.1420(5) 0.7095(3) 0.9479(3) 0.0345 1.0000 Uani . . . . . .
B12 B 0.7527(4) 0.6340(3) 0.8160(3) 0.0254 1.0000 Uani . . . . . .
F13 F 0.7977(2) 0.60338(17) 0.74553(14) 0.0280 1.0000 Uani . . . . . .
C14 C 0.6552(4) 0.5203(3) 0.8184(2) 0.0250 1.0000 Uani . . . . . .
C15 C 0.5444(4) 0.4606(3) 0.7455(2) 0.0225 1.0000 Uani . . . . . .
C16 C 0.5001(4) 0.5032(3) 0.6731(2) 0.0285 1.0000 Uani . . . . . .
C17 C 0.4726(4) 0.3591(3) 0.7375(2) 0.0270 1.0000 Uani . . . . . .
C18 C 0.5038(4) 0.3096(3) 0.7988(3) 0.0320 1.0000 Uani . . . . . .
C19 C 0.4271(6) 0.1983(4) 0.7868(3) 0.0508 1.0000 Uani . . . . . .
C20 C 0.6067(5) 0.3679(3) 0.8709(3) 0.0368 1.0000 Uani . . . . . .
C21 C 0.6804(4) 0.4708(3) 0.8820(3) 0.0297 1.0000 Uani . . . . . .
C22 C 0.7835(5) 0.5242(4) 0.9664(3) 0.0412 1.0000 Uani . . . . . .
C23 C 0.6621(4) 0.7099(3) 0.7938(2) 0.0250 1.0000 Uani . . . . . .
C24 C 0.5611(4) 0.7192(3) 0.8302(2) 0.0268 1.0000 Uani . . . . . .
C25 C 0.5476(5) 0.6741(3) 0.9012(3) 0.0328 1.0000 Uani . . . . . .
C26 C 0.4702(4) 0.7704(3) 0.8016(3) 0.0292 1.0000 Uani . . . . . .
C27 C 0.4764(4) 0.8168(3) 0.7377(3) 0.0300 1.0000 Uani . . . . . .
C28 C 0.3754(5) 0.8689(4) 0.7039(3) 0.0411 1.0000 Uani . . . . . .
C29 C 0.5834(4) 0.8165(3) 0.7078(3) 0.0291 1.0000 Uani . . . . . .
C30 C 0.6759(4) 0.7658(3) 0.7357(3) 0.0271 1.0000 Uani . . . . . .
C31 C 0.7895(5) 0.7752(4) 0.6984(3) 0.0365 1.0000 Uani . . . . . .
C32 C 1.3458(5) 1.0656(3) 0.9454(3) 0.0335 1.0000 Uani . . . . . .
C33 C 1.3485(5) 0.9723(3) 0.9025(3) 0.0352 1.0000 Uani . . . . . .
C34 C 1.2116(5) 0.9152(4) 0.8501(3) 0.0360 1.0000 Uani . . . . . .
C35 C 1.1253(5) 0.9735(4) 0.8594(3) 0.0336 1.0000 Uani . . . . . .
C36 C 1.2082(5) 1.0663(3) 0.9184(3) 0.0338 1.0000 Uani . . . . . .
O37 O 1.1215(3) 0.4425(3) 0.7696(2) 0.0397 1.0000 Uani . . . . . .
C38 C 1.1867(5) 0.3754(4) 0.8022(3) 0.0469 1.0000 Uani . . . . . .
C39 C 1.0909(5) 0.3051(4) 0.8329(3) 0.0482 1.0000 Uani . . . . . .
O40 O 0.9771(3) 0.2377(2) 0.7644(2) 0.0392 1.0000 Uani . . . . . .
C41 C 0.8850(6) 0.1652(4) 0.7888(3) 0.0490 1.0000 Uani . . . . . .
C42 C 0.7706(6) 0.0954(4) 0.7144(4) 0.0506 1.0000 Uani . . . . . .
O43 O 0.6909(4) 0.1514(2) 0.6770(2) 0.0410 1.0000 Uani . . . . . .
C44 C 0.5864(6) 0.0920(4) 0.6021(3) 0.0476 1.0000 Uani . . . . . .
C45 C 0.5062(5) 0.1554(4) 0.5679(3) 0.0446 1.0000 Uani . . . . . .
O46 O 0.5920(3) 0.2329(3) 0.5441(2) 0.0394 1.0000 Uani . . . . . .
C47 C 0.5213(5) 0.2968(4) 0.5122(3) 0.0428 1.0000 Uani . . . . . .
C48 C 0.6124(6) 0.3714(4) 0.4823(3) 0.0491 1.0000 Uani . . . . . .
O49 O 0.7274(3) 0.4376(3) 0.54938(19) 0.0390 1.0000 Uani . . . . . .
C50 C 0.8185(6) 0.5116(4) 0.5255(3) 0.0485 1.0000 Uani . . . . . .
C51 C 0.9365(5) 0.5768(4) 0.5990(3) 0.0421 1.0000 Uani . . . . . .
O52 O 1.0123(3) 0.5161(2) 0.63255(19) 0.0363 1.0000 Uani . . . . . .
C53 C 1.1315(5) 0.5745(4) 0.7004(3) 0.0427 1.0000 Uani . . . . . .
C54 C 1.2036(5) 0.5052(4) 0.7334(3) 0.0437 1.0000 Uani . . . . . .
H31 H 1.0651 0.9927 1.0614 0.0351 1.0000 Uiso R . . . . .
H41 H 1.3243 1.0259 1.1321 0.0390 1.0000 Uiso R . . . . .
H51 H 1.3854 0.8742 1.0724 0.0367 1.0000 Uiso R . . . . .
H81 H 0.8539 0.8171 0.9352 0.0306 1.0000 Uiso R . . . . .
H101 H 0.9933 0.5932 0.8633 0.0389 1.0000 Uiso R . . . . .
H111 H 1.2122 0.6813 0.9491 0.0421 1.0000 Uiso R . . . . .
H161 H 0.4229 0.4511 0.6313 0.0429 1.0000 Uiso R . . . . .
H162 H 0.4742 0.5615 0.6891 0.0430 1.0000 Uiso R . . . . .
H163 H 0.5750 0.5228 0.6519 0.0433 1.0000 Uiso R . . . . .
H171 H 0.4009 0.3230 0.6893 0.0335 1.0000 Uiso R . . . . .
H191 H 0.3956 0.1886 0.8315 0.0771 1.0000 Uiso R . . . . .
H193 H 0.3496 0.1747 0.7375 0.0772 1.0000 Uiso R . . . . .
H192 H 0.4853 0.1589 0.7830 0.0771 1.0000 Uiso R . . . . .
H201 H 0.6284 0.3374 0.9141 0.0450 1.0000 Uiso R . . . . .
H221 H 0.7552 0.4921 1.0060 0.0621 1.0000 Uiso R . . . . .
H223 H 0.7915 0.5945 0.9803 0.0621 1.0000 Uiso R . . . . .
H222 H 0.8726 0.5205 0.9686 0.0621 1.0000 Uiso R . . . . .
H251 H 0.4844 0.6965 0.9228 0.0499 1.0000 Uiso R . . . . .
H253 H 0.6346 0.6954 0.9435 0.0500 1.0000 Uiso R . . . . .
H252 H 0.5143 0.6011 0.8843 0.0503 1.0000 Uiso R . . . . .
H261 H 0.4048 0.7740 0.8263 0.0357 1.0000 Uiso R . . . . .
H281 H 0.3742 0.8736 0.6500 0.0621 1.0000 Uiso R . . . . .
H283 H 0.4015 0.9364 0.7375 0.0621 1.0000 Uiso R . . . . .
H282 H 0.2838 0.8307 0.7005 0.0620 1.0000 Uiso R . . . . .
H291 H 0.5947 0.8512 0.6678 0.0360 1.0000 Uiso R . . . . .
H313 H 0.8041 0.8363 0.6792 0.0559 1.0000 Uiso R . . . . .
H312 H 0.8746 0.7786 0.7384 0.0558 1.0000 Uiso R . . . . .
H311 H 0.7623 0.7181 0.6532 0.0560 1.0000 Uiso R . . . . .
H321 H 1.4245 1.1204 0.9866 0.0411 1.0000 Uiso R . . . . .
H331 H 1.4288 0.9499 0.9094 0.0431 1.0000 Uiso R . . . . .
H341 H 1.1808 0.8465 0.8152 0.0441 1.0000 Uiso R . . . . .
H351 H 1.0258 0.9525 0.8316 0.0410 1.0000 Uiso R . . . . .
H361 H 1.1766 1.1211 0.9380 0.0411 1.0000 Uiso R . . . . .
H382 H 1.2707 0.4138 0.8469 0.0573 1.0000 Uiso R . . . . .
H381 H 1.2068 0.3354 0.7594 0.0571 1.0000 Uiso R . . . . .
H391 H 1.1388 0.2658 0.8628 0.0582 1.0000 Uiso R . . . . .
H392 H 1.0558 0.3432 0.8682 0.0579 1.0000 Uiso R . . . . .
H412 H 0.9337 0.1255 0.8173 0.0590 1.0000 Uiso R . . . . .
H411 H 0.8467 0.1996 0.8244 0.0590 1.0000 Uiso R . . . . .
H422 H 0.7137 0.0411 0.7303 0.0612 1.0000 Uiso R . . . . .
H421 H 0.8092 0.0663 0.6762 0.0608 1.0000 Uiso R . . . . .
H441 H 0.5245 0.0332 0.6115 0.0569 1.0000 Uiso R . . . . .
H442 H 0.6284 0.0678 0.5636 0.0570 1.0000 Uiso R . . . . .
H452 H 0.4738 0.1862 0.6085 0.0536 1.0000 Uiso R . . . . .
H451 H 0.4263 0.1124 0.5207 0.0540 1.0000 Uiso R . . . . .
H471 H 0.4981 0.3327 0.5548 0.0521 1.0000 Uiso R . . . . .
H472 H 0.4364 0.2563 0.4677 0.0520 1.0000 Uiso R . . . . .
H482 H 0.5606 0.4107 0.4554 0.0589 1.0000 Uiso R . . . . .
H481 H 0.6437 0.3350 0.4441 0.0590 1.0000 Uiso R . . . . .
H501 H 0.7701 0.5535 0.5001 0.0590 1.0000 Uiso R . . . . .
H502 H 0.8522 0.4781 0.4870 0.0589 1.0000 Uiso R . . . . .
H512 H 0.9957 0.6302 0.5832 0.0509 1.0000 Uiso R . . . . .
H511 H 0.9030 0.6072 0.6389 0.0511 1.0000 Uiso R . . . . .
H532 H 1.1059 0.6091 0.7422 0.0517 1.0000 Uiso R . . . . .
H531 H 1.1933 0.6249 0.6835 0.0520 1.0000 Uiso R . . . . .
H541 H 1.2932 0.5457 0.7741 0.0528 1.0000 Uiso R . . . . .
H542 H 1.2171 0.4629 0.6889 0.0531 1.0000 Uiso R . . . . .
C1 C 0.9447(7) 0.7477(4) 0.4497(4) 0.0573 1.0000 Uani . . . . . .
N2 N 1.2027(8) -0.0148(5) 0.5428(5) 0.0951 1.0000 Uani . . . . . .
C2 C 1.0673(8) 0.7405(5) 0.4364(4) 0.0676 1.0000 Uani . . . . . .
N4 N 0.8454(7) 0.7523(6) 0.4596(6) 0.1003 1.0000 Uani . . . . . .
C13 C 1.1391(7) -0.0071(6) 0.5848(5) 0.0721 1.0000 Uani . . . . . .
C12 C 1.0599(9) 0.0006(8) 0.6368(5) 0.0988 1.0000 Uani . . . . . .
H121 H 1.0722 0.0713 0.6573 0.1491 1.0000 Uiso R . . . . .
H122 H 1.0891 -0.0283 0.6816 0.1491 1.0000 Uiso R . . . . .
H123 H 0.9642 -0.0361 0.6059 0.1491 1.0000 Uiso R . . . . .
H21 H 1.0703 0.6724 0.4347 0.1020 1.0000 Uiso R . . . . .
H22 H 1.1453 0.7884 0.4804 0.1022 1.0000 Uiso R . . . . .
H23 H 1.0701 0.7561 0.3855 0.1021 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.17823(7)
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
Fe2 . C3 . 2.045(4) yes
Fe2 . C4 . 2.041(4) yes
Fe2 . C5 . 2.051(4) yes
Fe2 . C6 . 2.096(4) yes
Fe2 . C7 . 2.096(4) yes
Fe2 . C32 . 2.045(4) yes
Fe2 . C33 . 2.054(4) yes
Fe2 . C34 . 2.036(5) yes
Fe2 . C35 . 2.042(4) yes
Fe2 . C36 . 2.041(4) yes
C3 . C4 . 1.428(6) yes
C3 . C7 . 1.445(6) yes
C3 . H31 . 0.987 no
C4 . C5 . 1.413(6) yes
C4 . H41 . 0.979 no
C5 . C6 . 1.435(6) yes
C5 . H51 . 0.980 no
C6 . C7 . 1.447(6) yes
C6 . C11 . 1.427(6) yes
C7 . C8 . 1.436(5) yes
C8 . C9 . 1.360(6) yes
C8 . H81 . 0.933 no
C9 . C10 . 1.456(6) yes
C9 . B12 . 1.629(6) yes
C10 . C11 . 1.356(6) yes
C10 . H101 . 0.945 no
C11 . H111 . 0.939 no
B12 . F13 . 1.496(5) yes
B12 . C14 . 1.670(6) yes
B12 . C23 . 1.655(6) yes
C14 . C15 . 1.432(5) yes
C14 . C21 . 1.414(6) yes
C15 . C16 . 1.511(5) yes
C15 . C17 . 1.391(5) yes
C16 . H161 . 0.965 no
C16 . H162 . 0.964 no
C16 . H163 . 0.967 no
C17 . C18 . 1.392(6) yes
C17 . H171 . 0.930 no
C18 . C19 . 1.510(6) yes
C18 . C20 . 1.384(6) yes
C19 . H191 . 0.952 no
C19 . H193 . 0.959 no
C19 . H192 . 0.951 no
C20 . C21 . 1.404(6) yes
C20 . H201 . 0.938 no
C21 . C22 . 1.516(6) yes
C22 . H221 . 0.960 no
C22 . H223 . 0.959 no
C22 . H222 . 0.961 no
C23 . C24 . 1.424(6) yes
C23 . C30 . 1.403(6) yes
C24 . C25 . 1.512(6) yes
C24 . C26 . 1.400(6) yes
C25 . H251 . 0.961 no
C25 . H253 . 0.954 no
C25 . H252 . 0.961 no
C26 . C27 . 1.397(6) yes
C26 . H261 . 0.929 no
C27 . C28 . 1.513(6) yes
C27 . C29 . 1.386(6) yes
C28 . H281 . 0.960 no
C28 . H283 . 0.962 no
C28 . H282 . 0.961 no
C29 . C30 . 1.403(6) yes
C29 . H291 . 0.935 no
C30 . C31 . 1.516(6) yes
C31 . H313 . 0.964 no
C31 . H312 . 0.971 no
C31 . H311 . 0.956 no
C32 . C33 . 1.424(6) yes
C32 . C36 . 1.423(6) yes
C32 . H321 . 0.983 no
C33 . C34 . 1.425(6) yes
C33 . H331 . 0.980 no
C34 . C35 . 1.421(6) yes
C34 . H341 . 0.976 no
C35 . C36 . 1.420(6) yes
C35 . H351 . 0.979 no
C36 . H361 . 0.979 no
O37 . C38 . 1.426(6) yes
O37 . C54 . 1.420(6) yes
C38 . C39 . 1.496(7) yes
C38 . H382 . 0.968 no
C38 . H381 . 0.978 no
C39 . O40 . 1.431(6) yes
C39 . H391 . 0.975 no
C39 . H392 . 0.976 no
O40 . C41 . 1.421(6) yes
C41 . C42 . 1.499(8) yes
C41 . H412 . 0.972 no
C41 . H411 . 0.977 no
C42 . O43 . 1.421(6) yes
C42 . H422 . 0.969 no
C42 . H421 . 0.976 no
O43 . C44 . 1.425(6) yes
C44 . C45 . 1.488(8) yes
C44 . H441 . 0.977 no
C44 . H442 . 0.980 no
C45 . O46 . 1.420(6) yes
C45 . H452 . 0.972 no
C45 . H451 . 0.979 no
O46 . C47 . 1.416(6) yes
C47 . C48 . 1.492(7) yes
C47 . H471 . 0.967 no
C47 . H472 . 0.977 no
C48 . O49 . 1.419(6) yes
C48 . H482 . 0.974 no
C48 . H481 . 0.970 no
O49 . C50 . 1.422(6) yes
C50 . C51 . 1.489(7) yes
C50 . H501 . 0.971 no
C50 . H502 . 0.971 no
C51 . O52 . 1.423(6) yes
C51 . H512 . 0.972 no
C51 . H511 . 0.967 no
O52 . C53 . 1.421(6) yes
C53 . C54 . 1.496(7) yes
C53 . H532 . 0.964 no
C53 . H531 . 0.974 no
C54 . H541 . 0.978 no
C54 . H542 . 0.978 no
C1 . C2 . 1.422(9) yes
C1 . N4 . 1.141(9) yes
N2 . C13 . 1.146(10) yes
C2 . H21 . 0.967 no
C2 . H22 . 0.964 no
C2 . H23 . 0.963 no
C13 . C12 . 1.419(11) yes
C12 . H121 . 0.967 no
C12 . H122 . 0.962 no
C12 . H123 . 0.964 no
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
C3 . Fe2 . C4 . 40.91(16) yes
C3 . Fe2 . C5 . 68.75(17) yes
C4 . Fe2 . C5 . 40.41(18) yes
C3 . Fe2 . C6 . 68.47(17) yes
C4 . Fe2 . C6 . 67.86(17) yes
C5 . Fe2 . C6 . 40.47(16) yes
C3 . Fe2 . C7 . 40.83(15) yes
C4 . Fe2 . C7 . 68.17(16) yes
C5 . Fe2 . C7 . 68.22(16) yes
C6 . Fe2 . C7 . 40.38(15) yes
C3 . Fe2 . C32 . 128.77(17) yes
C4 . Fe2 . C32 . 109.29(18) yes
C5 . Fe2 . C32 . 118.96(18) yes
C6 . Fe2 . C32 . 152.07(17) yes
C7 . Fe2 . C32 . 166.70(17) yes
C3 . Fe2 . C33 . 167.09(17) yes
C4 . Fe2 . C33 . 128.90(18) yes
C5 . Fe2 . C33 . 108.26(18) yes
C6 . Fe2 . C33 . 118.00(18) yes
C7 . Fe2 . C33 . 151.00(17) yes
C3 . Fe2 . C34 . 150.92(18) yes
C4 . Fe2 . C34 . 166.21(19) yes
C5 . Fe2 . C34 . 127.65(18) yes
C6 . Fe2 . C34 . 107.22(18) yes
C7 . Fe2 . C34 . 117.10(17) yes
C3 . Fe2 . C35 . 117.56(18) yes
C4 . Fe2 . C35 . 152.38(19) yes
C5 . Fe2 . C35 . 165.39(18) yes
C6 . Fe2 . C35 . 127.28(18) yes
C7 . Fe2 . C35 . 107.22(17) yes
C3 . Fe2 . C36 . 108.10(18) yes
C4 . Fe2 . C36 . 119.41(18) yes
C5 . Fe2 . C36 . 152.83(18) yes
C6 . Fe2 . C36 . 165.57(17) yes
C7 . Fe2 . C36 . 128.04(17) yes
C32 . Fe2 . C33 . 40.67(18) yes
C32 . Fe2 . C34 . 68.60(18) yes
C33 . Fe2 . C34 . 40.77(18) yes
C32 . Fe2 . C35 . 68.59(18) yes
C33 . Fe2 . C35 . 68.55(18) yes
C34 . Fe2 . C35 . 40.79(18) yes
C32 . Fe2 . C36 . 40.76(18) yes
C33 . Fe2 . C36 . 68.46(18) yes
C34 . Fe2 . C36 . 68.55(18) yes
C35 . Fe2 . C36 . 40.70(18) yes
Fe2 . C3 . C4 . 69.4(2) yes
Fe2 . C3 . C7 . 71.5(2) yes
C4 . C3 . C7 . 107.6(4) yes
Fe2 . C3 . H31 . 125.0 no
C4 . C3 . H31 . 126.6 no
C7 . C3 . H31 . 125.8 no
C3 . C4 . Fe2 . 69.7(2) yes
C3 . C4 . C5 . 109.0(4) yes
Fe2 . C4 . C5 . 70.2(2) yes
C3 . C4 . H41 . 125.7 no
Fe2 . C4 . H41 . 125.6 no
C5 . C4 . H41 . 125.4 no
C4 . C5 . Fe2 . 69.4(2) yes
C4 . C5 . C6 . 108.4(4) yes
Fe2 . C5 . C6 . 71.5(2) yes
C4 . C5 . H51 . 126.5 no
Fe2 . C5 . H51 . 125.3 no
C6 . C5 . H51 . 125.2 no
Fe2 . C6 . C5 . 68.1(2) yes
Fe2 . C6 . C7 . 69.8(2) yes
C5 . C6 . C7 . 107.6(4) yes
Fe2 . C6 . C11 . 125.4(3) yes
C5 . C6 . C11 . 133.7(4) yes
C7 . C6 . C11 . 118.6(4) yes
C6 . C7 . C3 . 107.3(3) yes
C6 . C7 . Fe2 . 69.8(2) yes
C3 . C7 . Fe2 . 67.7(2) yes
C6 . C7 . C8 . 119.3(4) yes
C3 . C7 . C8 . 133.2(4) yes
Fe2 . C7 . C8 . 123.9(3) yes
C7 . C8 . C9 . 121.8(4) yes
C7 . C8 . H81 . 118.6 no
C9 . C8 . H81 . 119.5 no
C8 . C9 . C10 . 117.1(4) yes
C8 . C9 . B12 . 124.3(4) yes
C10 . C9 . B12 . 118.1(4) yes
C9 . C10 . C11 . 124.0(4) yes
C9 . C10 . H101 . 117.5 no
C11 . C10 . H101 . 118.5 no
C6 . C11 . C10 . 119.1(4) yes
C6 . C11 . H111 . 120.6 no
C10 . C11 . H111 . 120.2 no
C9 . B12 . F13 . 103.5(3) yes
C9 . B12 . C14 . 120.3(3) yes
F13 . B12 . C14 . 100.1(3) yes
C9 . B12 . C23 . 110.3(3) yes
F13 . B12 . C23 . 108.8(3) yes
C14 . B12 . C23 . 112.3(3) yes
B12 . C14 . C15 . 117.5(3) yes
B12 . C14 . C21 . 126.6(3) yes
C15 . C14 . C21 . 115.5(3) yes
C14 . C15 . C16 . 122.3(3) yes
C14 . C15 . C17 . 121.3(4) yes
C16 . C15 . C17 . 116.4(3) yes
C15 . C16 . H161 . 108.8 no
C15 . C16 . H162 . 110.0 no
H161 . C16 . H162 . 110.1 no
C15 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 108.6 no
H162 . C16 . H163 . 109.8 no
C15 . C17 . C18 . 122.6(4) yes
C15 . C17 . H171 . 118.7 no
C18 . C17 . H171 . 118.8 no
C17 . C18 . C19 . 121.1(4) yes
C17 . C18 . C20 . 116.6(4) yes
C19 . C18 . C20 . 122.3(4) yes
C18 . C19 . H191 . 110.0 no
C18 . C19 . H193 . 109.7 no
H191 . C19 . H193 . 109.2 no
C18 . C19 . H192 . 110.7 no
H191 . C19 . H192 . 108.5 no
H193 . C19 . H192 . 108.6 no
C18 . C20 . C21 . 122.6(4) yes
C18 . C20 . H201 . 118.8 no
C21 . C20 . H201 . 118.6 no
C14 . C21 . C20 . 121.3(4) yes
C14 . C21 . C22 . 123.3(4) yes
C20 . C21 . C22 . 115.4(4) yes
C21 . C22 . H221 . 110.1 no
C21 . C22 . H223 . 111.0 no
H221 . C22 . H223 . 108.9 no
C21 . C22 . H222 . 110.0 no
H221 . C22 . H222 . 108.5 no
H223 . C22 . H222 . 108.3 no
B12 . C23 . C24 . 122.0(3) yes
B12 . C23 . C30 . 122.1(4) yes
C24 . C23 . C30 . 115.8(4) yes
C23 . C24 . C25 . 121.5(4) yes
C23 . C24 . C26 . 121.2(4) yes
C25 . C24 . C26 . 117.3(4) yes
C24 . C25 . H251 . 109.7 no
C24 . C25 . H253 . 110.6 no
H251 . C25 . H253 . 108.5 no
C24 . C25 . H252 . 110.7 no
H251 . C25 . H252 . 109.0 no
H253 . C25 . H252 . 108.3 no
C24 . C26 . C27 . 121.8(4) yes
C24 . C26 . H261 . 118.8 no
C27 . C26 . H261 . 119.4 no
C26 . C27 . C28 . 122.4(4) yes
C26 . C27 . C29 . 116.8(4) yes
C28 . C27 . C29 . 120.8(4) yes
C27 . C28 . H281 . 109.4 no
C27 . C28 . H283 . 110.7 no
H281 . C28 . H283 . 108.8 no
C27 . C28 . H282 . 110.8 no
H281 . C28 . H282 . 108.0 no
H283 . C28 . H282 . 109.1 no
C27 . C29 . C30 . 122.3(4) yes
C27 . C29 . H291 . 119.1 no
C30 . C29 . H291 . 118.6 no
C29 . C30 . C23 . 121.4(4) yes
C29 . C30 . C31 . 115.7(4) yes
C23 . C30 . C31 . 122.9(4) yes
C30 . C31 . H313 . 108.6 no
C30 . C31 . H312 . 110.8 no
H313 . C31 . H312 . 109.4 no
C30 . C31 . H311 . 109.7 no
H313 . C31 . H311 . 108.7 no
H312 . C31 . H311 . 109.6 no
Fe2 . C32 . C33 . 70.0(2) yes
Fe2 . C32 . C36 . 69.5(2) yes
C33 . C32 . C36 . 108.0(4) yes
Fe2 . C32 . H321 . 125.9 no
C33 . C32 . H321 . 126.6 no
C36 . C32 . H321 . 125.4 no
C32 . C33 . Fe2 . 69.3(2) yes
C32 . C33 . C34 . 107.7(4) yes
Fe2 . C33 . C34 . 69.0(3) yes
C32 . C33 . H331 . 126.4 no
Fe2 . C33 . H331 . 125.1 no
C34 . C33 . H331 . 125.9 no
C33 . C34 . Fe2 . 70.3(3) yes
C33 . C34 . C35 . 108.3(4) yes
Fe2 . C34 . C35 . 69.8(3) yes
C33 . C34 . H341 . 126.3 no
Fe2 . C34 . H341 . 123.7 no
C35 . C34 . H341 . 125.4 no
C34 . C35 . Fe2 . 69.4(3) yes
C34 . C35 . C36 . 107.8(4) yes
Fe2 . C35 . C36 . 69.6(2) yes
C34 . C35 . H351 . 126.1 no
Fe2 . C35 . H351 . 124.8 no
C36 . C35 . H351 . 126.0 no
C32 . C36 . C35 . 108.2(4) yes
C32 . C36 . Fe2 . 69.8(2) yes
C35 . C36 . Fe2 . 69.7(2) yes
C32 . C36 . H361 . 125.5 no
C35 . C36 . H361 . 126.3 no
Fe2 . C36 . H361 . 125.6 no
C38 . O37 . C54 . 110.9(4) yes
O37 . C38 . C39 . 108.7(4) yes
O37 . C38 . H382 . 110.1 no
C39 . C38 . H382 . 109.0 no
O37 . C38 . H381 . 109.5 no
C39 . C38 . H381 . 109.3 no
H382 . C38 . H381 . 110.3 no
C38 . C39 . O40 . 108.3(4) yes
C38 . C39 . H391 . 109.8 no
O40 . C39 . H391 . 109.6 no
C38 . C39 . H392 . 110.8 no
O40 . C39 . H392 . 108.7 no
H391 . C39 . H392 . 109.6 no
C39 . O40 . C41 . 111.4(4) yes
O40 . C41 . C42 . 108.9(4) yes
O40 . C41 . H412 . 109.6 no
C42 . C41 . H412 . 109.1 no
O40 . C41 . H411 . 110.2 no
C42 . C41 . H411 . 109.5 no
H412 . C41 . H411 . 109.7 no
C41 . C42 . O43 . 109.2(4) yes
C41 . C42 . H422 . 109.0 no
O43 . C42 . H422 . 110.2 no
C41 . C42 . H421 . 109.6 no
O43 . C42 . H421 . 109.4 no
H422 . C42 . H421 . 109.4 no
C42 . O43 . C44 . 112.6(4) yes
O43 . C44 . C45 . 109.2(4) yes
O43 . C44 . H441 . 109.8 no
C45 . C44 . H441 . 109.2 no
O43 . C44 . H442 . 109.9 no
C45 . C44 . H442 . 110.0 no
H441 . C44 . H442 . 108.7 no
C44 . C45 . O46 . 109.1(4) yes
C44 . C45 . H452 . 110.0 no
O46 . C45 . H452 . 109.6 no
C44 . C45 . H451 . 109.3 no
O46 . C45 . H451 . 110.1 no
H452 . C45 . H451 . 108.8 no
C45 . O46 . C47 . 111.4(4) yes
O46 . C47 . C48 . 109.1(4) yes
O46 . C47 . H471 . 109.1 no
C48 . C47 . H471 . 109.6 no
O46 . C47 . H472 . 110.3 no
C48 . C47 . H472 . 109.9 no
H471 . C47 . H472 . 108.8 no
C47 . C48 . O49 . 109.3(4) yes
C47 . C48 . H482 . 109.1 no
O49 . C48 . H482 . 109.7 no
C47 . C48 . H481 . 109.3 no
O49 . C48 . H481 . 109.8 no
H482 . C48 . H481 . 109.7 no
C48 . O49 . C50 . 112.4(4) yes
O49 . C50 . C51 . 108.9(4) yes
O49 . C50 . H501 . 109.6 no
C51 . C50 . H501 . 109.5 no
O49 . C50 . H502 . 109.8 no
C51 . C50 . H502 . 109.7 no
H501 . C50 . H502 . 109.3 no
C50 . C51 . O52 . 109.1(4) yes
C50 . C51 . H512 . 109.0 no
O52 . C51 . H512 . 109.6 no
C50 . C51 . H511 . 109.9 no
O52 . C51 . H511 . 109.8 no
H512 . C51 . H511 . 109.4 no
C51 . O52 . C53 . 112.3(4) yes
O52 . C53 . C54 . 109.1(4) yes
O52 . C53 . H532 . 110.2 no
C54 . C53 . H532 . 109.6 no
O52 . C53 . H531 . 109.7 no
C54 . C53 . H531 . 109.4 no
H532 . C53 . H531 . 108.8 no
C53 . C54 . O37 . 109.0(4) yes
C53 . C54 . H541 . 109.6 no
O37 . C54 . H541 . 110.0 no
C53 . C54 . H542 . 109.2 no
O37 . C54 . H542 . 109.8 no
H541 . C54 . H542 . 109.3 no
C2 . C1 . N4 . 179.1(8) yes
C1 . C2 . H21 . 110.1 no
C1 . C2 . H22 . 108.6 no
H21 . C2 . H22 . 109.6 no
C1 . C2 . H23 . 109.9 no
H21 . C2 . H23 . 109.0 no
H22 . C2 . H23 . 109.7 no
N2 . C13 . C12 . 179.0(9) yes
C13 . C12 . H121 . 109.6 no
C13 . C12 . H122 . 109.7 no
H121 . C12 . H122 . 109.5 no
C13 . C12 . H123 . 108.7 no
H121 . C12 . H123 . 109.7 no
H122 . C12 . H123 . 109.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C2 . H21 . O52 2_766 152.30(19) 0.967 2.534 3.420(7) yes
C2 . H23 . O40 2_766 166.31(18) 0.963 2.571 3.514(7) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 28/01/13 at 13:40:43
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 193,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 223,X'S) H   ( 222,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 253,X'S) H   ( 252,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 283,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  31,X'S) H   ( 313,X'S) H   ( 312,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 382,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  41,X'S) H   ( 412,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 422,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 452,X'S) H   ( 451,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) 
RIDE C   (  48,X'S) H   ( 482,X'S) H   ( 481,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) 
RIDE C   (  51,X'S) H   ( 512,X'S) H   ( 511,X'S) 
RIDE C   (  53,X'S) H   ( 532,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) H   (  23,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) H   ( 123,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 28/01/13 at 13:40:43
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIb-CN
_database_code_depnum_ccdc_archive 'CCDC 1063450'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_date             13-06-30
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title '018rtrt13 in P-1'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   13.0828(2)
_cell_length_b                   14.7366(2)
_cell_length_c                   14.9552(3)
_cell_angle_alpha                60.8147(7)
_cell_angle_beta                 72.4211(7)
_cell_angle_gamma                69.3532(9)
_cell_volume                     2325.53(7)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
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'
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'
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'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 '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'


_cell_formula_units_Z            2

# Given Formula = C46 H60 B1 Fe1 K1 N1 O6 
# Dc =      1.18 Fooo =    936.00 Mu =      4.58 M =    828.74
# Found Formula = C49 H62 B1 Fe1 K1 N2 O6 
# Dc =      1.26 FOOO =    936.00 Mu =      4.63 M =    880.80

_chemical_formula_sum            'C49 H62 B1 Fe1 K1 N2 O6'
_chemical_formula_moiety         'C49 H62 B1 Fe1 K1 N2 O6'
_chemical_compound_source        .
_chemical_formula_weight         880.80


_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.210
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_max          0.340

_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             936.001
_exptl_absorpt_coefficient_mu    0.463

# Sheldrick geometric approximatio 0.87 0.91 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.91
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            111266
_reflns_number_total             10571
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 17386 
# Number of reflections with Friedels Law is 10571 
# Theoretical number of reflections is about 10669 


_diffrn_reflns_theta_min         5.166
_diffrn_reflns_theta_max         27.485
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        25.836
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -15
_reflns_limit_h_max              16
_reflns_limit_k_min              -16
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   2.31
_oxford_diffrn_Wilson_scale      5.71

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.60
_refine_diff_density_max         0.67


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         10571
_refine_ls_number_restraints     626
_refine_ls_number_parameters     704
_oxford_refine_ls_R_factor_ref   0.0755
_refine_ls_wR_factor_ref         0.1215
_refine_ls_goodness_of_fit_ref   0.9555
_refine_ls_shift/su_max          0.0236408
_refine_ls_shift/su_mean         0.0022012


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10571
_refine_ls_R_factor_all          0.0755
_refine_ls_wR_factor_all         0.1215

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7650
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_gt          0.0938

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 18.3 25.9 12.3 2.99 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
_atom_site_attached_hydrogens
C5 C 0.3645(2) 0.4926(2) 0.0055(2) 0.0313 1.0000 Uani . . . . . .
C6 C 0.3870(2) 0.4653(2) 0.1039(2) 0.0295 1.0000 Uani . . . . . .
C7 C 0.38767(19) 0.57394(19) 0.19918(18) 0.0250 1.0000 Uani . . . . . .
C8 C 0.31746(19) 0.65834(19) 0.22429(18) 0.0257 1.0000 Uani . . . . . .
C9 C 0.32915(18) 0.67708(18) 0.30347(17) 0.0231 1.0000 Uani . . . . . .
C10 C 0.41615(19) 0.60418(19) 0.35884(18) 0.0260 1.0000 Uani . . . . . .
C11 C 0.4878(2) 0.52037(19) 0.33498(19) 0.0277 1.0000 Uani . . . . . .
C12 C 0.4737(2) 0.5049(2) 0.2555(2) 0.0288 1.0000 Uani . . . . . .
B13 B 0.2451(2) 0.7754(2) 0.3324(2) 0.0232 1.0000 Uani . . . . . .
C14 C 0.13386(19) 0.80825(19) 0.28458(18) 0.0248 1.0000 Uani . . . . . .
N15 N 0.05955(17) 0.83467(18) 0.24389(17) 0.0315 1.0000 Uani . . . . . .
C16 C 0.27647(19) 0.89442(19) 0.27232(18) 0.0248 1.0000 Uani . . . . . .
C17 C 0.3697(2) 0.9199(2) 0.19618(19) 0.0278 1.0000 Uani . . . . . .
C18 C 0.4563(2) 0.8413(2) 0.1571(2) 0.0357 1.0000 Uani . . . . . .
C19 C 0.3874(2) 1.0231(2) 0.1508(2) 0.0348 1.0000 Uani . . . . . .
C20 C 0.3148(3) 1.1053(2) 0.1748(2) 0.0403 1.0000 Uani . . . . . .
C21 C 0.2218(3) 1.0820(2) 0.2474(2) 0.0373 1.0000 Uani . . . . . .
C22 C 0.2019(2) 0.9799(2) 0.2967(2) 0.0296 1.0000 Uani . . . . . .
C23 C 0.0994(2) 0.9653(2) 0.3782(2) 0.0349 1.0000 Uani . . . . . .
C24 C 0.3364(4) 1.2158(3) 0.1234(3) 0.0566 1.0000 Uani . . . . . .
C25 C 0.22006(18) 0.72608(18) 0.46022(18) 0.0235 1.0000 Uani . . . . . .
C26 C 0.27991(19) 0.73831(19) 0.51726(18) 0.0252 1.0000 Uani . . . . . .
C27 C 0.3718(2) 0.7961(2) 0.4663(2) 0.0300 1.0000 Uani . . . . . .
C28 C 0.2572(2) 0.6951(2) 0.62543(19) 0.0296 1.0000 Uani . . . . . .
C29 C 0.1758(2) 0.6399(2) 0.6828(2) 0.0333 1.0000 Uani . . . . . .
C30 C 0.1506(3) 0.5960(3) 0.7991(2) 0.0522 1.0000 Uani . . . . . .
C31 C 0.1203(2) 0.6231(2) 0.62828(19) 0.0315 1.0000 Uani . . . . . .
C32 C 0.1434(2) 0.66200(19) 0.52017(19) 0.0269 1.0000 Uani . . . . . .
C33 C 0.0854(2) 0.6261(2) 0.4736(2) 0.0319 1.0000 Uani . . . . . .
C34 C 0.0690(2) 0.6189(3) 0.0554(2) 0.0391 1.0000 Uani . . . . . .
C35 C 0.0783(2) 0.6417(2) 0.1347(2) 0.0345 1.0000 Uani . . . . . .
C36 C 0.1137(2) 0.5424(2) 0.2189(2) 0.0352 1.0000 Uani . . . . . .
C37 C 0.1271(2) 0.4584(2) 0.1916(2) 0.0386 1.0000 Uani . . . . . .
C38 C 0.0991(2) 0.5057(3) 0.0906(2) 0.0383 1.0000 Uani . . . . . .
K39 K -0.16228(4) 0.83983(4) 0.28358(4) 0.0300 1.0000 Uani . . . . . .
N58 N 0.4898(4) 1.1738(5) 0.3374(5) 0.1278 1.0000 Uani D . . . . .
Fe1 Fe 0.22775(3) 0.55614(3) 0.08700(3) 0.0269 1.0000 Uani . . . . . .
C2 C 0.37166(19) 0.5627(2) 0.11154(19) 0.0264 1.0000 Uani . . . . . .
C3 C 0.3394(2) 0.6493(2) 0.01652(19) 0.0297 1.0000 Uani . . . . . .
C4 C 0.3357(2) 0.6063(2) -0.04879(19) 0.0321 1.0000 Uani . . . . . .
C60 C 0.5574(4) 0.9940(5) 0.3211(4) 0.0869 1.0000 Uani D . . . . .
C59 C 0.5187(4) 1.0956(5) 0.3308(4) 0.0838 1.0000 Uani D . . . . .
O112 O -0.249(3) 0.664(3) 0.4192(15) 0.0348 0.270(11) Uani D . P 1 1 .
C117 C -0.2379(12) 0.8825(11) 0.0377(9) 0.0288 0.270(11) Uani D . P 1 1 .
C113 C -0.3055(18) 0.6228(16) 0.3846(10) 0.0349 0.270(11) Uani D . P 1 1 .
C114 C -0.2541(18) 0.6359(12) 0.2773(10) 0.0369 0.270(11) Uani D . P 1 1 .
O115 O -0.266(2) 0.7480(13) 0.2097(10) 0.0282 0.270(11) Uani D . P 1 1 .
C116 C -0.2235(14) 0.7644(10) 0.1047(11) 0.0329 0.270(11) Uani D . P 1 1 .
C102 C -0.1254(12) 1.0712(11) 0.0462(11) 0.0392 0.270(11) Uani D . P 1 1 .
O103 O -0.1775(15) 1.0662(15) 0.1461(11) 0.0403 0.270(11) Uani D . P 1 1 .
C104 C -0.1197(11) 1.1027(11) 0.1839(11) 0.0427 0.270(11) Uani D . P 1 1 .
C105 C -0.1781(12) 1.0952(9) 0.2879(12) 0.0380 0.270(11) Uani D . P 1 1 .
O106 O -0.1761(14) 0.9860(10) 0.3555(10) 0.0381 0.270(11) Uani D . P 1 1 .
C107 C -0.2254(12) 0.9722(11) 0.4584(12) 0.0424 0.270(11) Uani D . P 1 1 .
C108 C -0.2031(13) 0.8549(12) 0.5279(10) 0.0397 0.270(11) Uani D . P 1 1 .
O109 O -0.247(2) 0.8052(12) 0.4919(15) 0.0382 0.270(11) Uani D . P 1 1 .
O100 O -0.1765(16) 0.9220(11) 0.0693(13) 0.0302 0.270(11) Uani D . P 1 1 .
C101 C -0.1907(14) 1.0346(11) 0.0104(10) 0.0410 0.270(11) Uani D . P 1 1 .
C111 C -0.297(2) 0.6509(16) 0.5228(14) 0.0380 0.270(11) Uani D . P 1 1 .
C110 C -0.2365(19) 0.6934(13) 0.5579(12) 0.0375 0.270(11) Uani D . P 1 1 .
C160 C -0.2422(7) 0.6649(5) 0.5569(5) 0.0409 0.730(11) Uani D . P 1 2 .
C161 C -0.3008(7) 0.6340(6) 0.5089(6) 0.0414 0.730(11) Uani D . P 1 2 .
O162 O -0.2475(11) 0.6556(9) 0.4042(6) 0.0382 0.730(11) Uani D . P 1 2 .
O165 O -0.2574(8) 0.7694(5) 0.1904(5) 0.0385 0.730(11) Uani D . P 1 2 .
C166 C -0.2189(5) 0.8007(5) 0.0825(5) 0.0384 0.730(11) Uani D . P 1 2 .
C167 C -0.2349(5) 0.9198(5) 0.0296(4) 0.0365 0.730(11) Uani D . P 1 2 .
C163 C -0.3040(7) 0.6302(6) 0.3540(5) 0.0425 0.730(11) Uani D . P 1 2 .
C164 C -0.2485(7) 0.6564(5) 0.2450(5) 0.0423 0.730(11) Uani D . P 1 2 .
C154 C -0.1287(4) 1.0985(4) 0.2250(5) 0.0396 0.730(11) Uani D . P 1 2 .
C155 C -0.1890(4) 1.0753(4) 0.3331(5) 0.0381 0.730(11) Uani D . P 1 2 .
O156 O -0.1770(5) 0.9624(4) 0.3895(4) 0.0359 0.730(11) Uani D . P 1 2 .
C157 C -0.2312(4) 0.9344(5) 0.4943(4) 0.0385 0.730(11) Uani D . P 1 2 .
C158 C -0.2077(5) 0.8148(5) 0.5505(3) 0.0416 0.730(11) Uani D . P 1 2 .
O159 O -0.2485(8) 0.7771(4) 0.5003(5) 0.0383 0.730(11) Uani D . P 1 2 .
O150 O -0.1732(6) 0.9484(4) 0.0715(5) 0.0353 0.730(11) Uani D . P 1 2 .
C151 C -0.1858(6) 1.0613(4) 0.0218(4) 0.0440 0.730(11) Uani D . P 1 2 .
C152 C -0.1259(5) 1.0893(4) 0.0718(4) 0.0441 0.730(11) Uani D . P 1 2 .
O153 O -0.1802(5) 1.0674(5) 0.1760(4) 0.0373 0.730(11) Uani D . P 1 2 .
H51 H 0.3681 0.4429 -0.0201 0.0380 1.0000 Uiso . . . . . .
H61 H 0.4081 0.3935 0.1567 0.0348 1.0000 Uiso . . . . . .
H81 H 0.2588 0.7035 0.1860 0.0305 1.0000 Uiso . . . . . .
H101 H 0.4264 0.6127 0.4137 0.0305 1.0000 Uiso . . . . . .
H111 H 0.5466 0.4741 0.3732 0.0330 1.0000 Uiso . . . . . .
H121 H 0.5223 0.4486 0.2390 0.0346 1.0000 Uiso . . . . . .
H183 H 0.5134 0.8754 0.1063 0.0538 1.0000 Uiso . . . . . .
H182 H 0.4894 0.7785 0.2136 0.0538 1.0000 Uiso . . . . . .
H181 H 0.4223 0.8179 0.1249 0.0545 1.0000 Uiso . . . . . .
H191 H 0.4515 1.0364 0.1019 0.0417 1.0000 Uiso . . . . . .
H211 H 0.1696 1.1363 0.2640 0.0446 1.0000 Uiso . . . . . .
H233 H 0.0547 1.0328 0.3789 0.0517 1.0000 Uiso . . . . . .
H232 H 0.1192 0.9185 0.4471 0.0522 1.0000 Uiso . . . . . .
H231 H 0.0544 0.9339 0.3661 0.0520 1.0000 Uiso . . . . . .
H241 H 0.2693 1.2699 0.1040 0.0854 1.0000 Uiso . . . . . .
H242 H 0.3609 1.2279 0.1699 0.0854 1.0000 Uiso . . . . . .
H243 H 0.3912 1.2253 0.0620 0.0848 1.0000 Uiso . . . . . .
H273 H 0.4177 0.7768 0.5161 0.0450 1.0000 Uiso . . . . . .
H272 H 0.3408 0.8738 0.4372 0.0448 1.0000 Uiso . . . . . .
H271 H 0.4184 0.7798 0.4091 0.0447 1.0000 Uiso . . . . . .
H281 H 0.2993 0.7040 0.6603 0.0360 1.0000 Uiso . . . . . .
H301 H 0.1146 0.5383 0.8289 0.0778 1.0000 Uiso . . . . . .
H302 H 0.1043 0.6508 0.8200 0.0788 1.0000 Uiso . . . . . .
H303 H 0.2169 0.5699 0.8275 0.0784 1.0000 Uiso . . . . . .
H311 H 0.0667 0.5834 0.6656 0.0379 1.0000 Uiso . . . . . .
H331 H 0.0635 0.5607 0.5263 0.0480 1.0000 Uiso . . . . . .
H332 H 0.0190 0.6813 0.4486 0.0473 1.0000 Uiso . . . . . .
H333 H 0.1346 0.6116 0.4165 0.0478 1.0000 Uiso . . . . . .
H341 H 0.0485 0.6720 -0.0119 0.0466 1.0000 Uiso . . . . . .
H351 H 0.0667 0.7129 0.1306 0.0412 1.0000 Uiso . . . . . .
H361 H 0.1294 0.5334 0.2833 0.0415 1.0000 Uiso . . . . . .
H371 H 0.1520 0.3817 0.2337 0.0463 1.0000 Uiso . . . . . .
H381 H 0.1022 0.4672 0.0522 0.0465 1.0000 Uiso . . . . . .
H31 H 0.3222 0.7260 -0.0004 0.0351 1.0000 Uiso . . . . . .
H41 H 0.3162 0.6469 -0.1174 0.0392 1.0000 Uiso . . . . . .
H601 H 0.4979 0.9782 0.3109 0.1309 1.0000 Uiso . . . . . .
H602 H 0.6155 1.0004 0.2620 0.1310 1.0000 Uiso . . . . . .
H603 H 0.5860 0.9374 0.3824 0.1312 1.0000 Uiso . . . . . .
H1171 H -0.2114 0.8958 -0.0350 0.0353 0.270(11) Uiso . . P 1 1 .
H1172 H -0.3158 0.9192 0.0460 0.0350 0.270(11) Uiso . . P 1 1 .
H1131 H -0.3836 0.6619 0.3860 0.0430 0.270(11) Uiso . . P 1 1 .
H1132 H -0.3002 0.5471 0.4299 0.0431 0.270(11) Uiso . . P 1 1 .
H1141 H -0.1754 0.5991 0.2750 0.0450 0.270(11) Uiso . . P 1 1 .
H1142 H -0.2908 0.6056 0.2542 0.0449 0.270(11) Uiso . . P 1 1 .
H1161 H -0.1448 0.7280 0.0981 0.0398 0.270(11) Uiso . . P 1 1 .
H1162 H -0.2632 0.7357 0.0827 0.0400 0.270(11) Uiso . . P 1 1 .
H1021 H -0.1220 1.1447 -0.0019 0.0481 0.270(11) Uiso . . P 1 1 .
H1022 H -0.0506 1.0253 0.0499 0.0479 0.270(11) Uiso . . P 1 1 .
H1041 H -0.1173 1.1766 0.1368 0.0520 0.270(11) Uiso . . P 1 1 .
H1042 H -0.0440 1.0575 0.1895 0.0520 0.270(11) Uiso . . P 1 1 .
H1051 H -0.1420 1.1231 0.3144 0.0458 0.270(11) Uiso . . P 1 1 .
H1052 H -0.2547 1.1367 0.2834 0.0459 0.270(11) Uiso . . P 1 1 .
H1071 H -0.1936 1.0078 0.4801 0.0520 0.270(11) Uiso . . P 1 1 .
H1072 H -0.3054 1.0040 0.4615 0.0519 0.270(11) Uiso . . P 1 1 .
H1081 H -0.1234 0.8242 0.5257 0.0480 0.270(11) Uiso . . P 1 1 .
H1082 H -0.2381 0.8430 0.5989 0.0480 0.270(11) Uiso . . P 1 1 .
H1011 H -0.1651 1.0513 -0.0628 0.0500 0.270(11) Uiso . . P 1 1 .
H1012 H -0.2691 1.0710 0.0206 0.0501 0.270(11) Uiso . . P 1 1 .
H1111 H -0.3750 0.6906 0.5245 0.0460 0.270(11) Uiso . . P 1 1 .
H1112 H -0.2917 0.5749 0.5684 0.0460 0.270(11) Uiso . . P 1 1 .
H1101 H -0.2683 0.6837 0.6288 0.0460 0.270(11) Uiso . . P 1 1 .
H1102 H -0.1582 0.6551 0.5550 0.0460 0.270(11) Uiso . . P 1 1 .
H1601 H -0.2780 0.6500 0.6287 0.0493 0.730(11) Uiso . . P 1 2 .
H1602 H -0.1638 0.6235 0.5561 0.0487 0.730(11) Uiso . . P 1 2 .
H1611 H -0.3794 0.6749 0.5101 0.0498 0.730(11) Uiso . . P 1 2 .
H1612 H -0.2979 0.5568 0.5490 0.0500 0.730(11) Uiso . . P 1 2 .
H1661 H -0.1407 0.7641 0.0712 0.0459 0.730(11) Uiso . . P 1 2 .
H1662 H -0.2614 0.7808 0.0539 0.0463 0.730(11) Uiso . . P 1 2 .
H1671 H -0.2092 0.9441 -0.0458 0.0443 0.730(11) Uiso . . P 1 2 .
H1672 H -0.3135 0.9551 0.0411 0.0438 0.730(11) Uiso . . P 1 2 .
H1631 H -0.3819 0.6722 0.3563 0.0510 0.730(11) Uiso . . P 1 2 .
H1632 H -0.3016 0.5530 0.3901 0.0508 0.730(11) Uiso . . P 1 2 .
H1641 H -0.1696 0.6179 0.2429 0.0507 0.730(11) Uiso . . P 1 2 .
H1642 H -0.2837 0.6341 0.2123 0.0513 0.730(11) Uiso . . P 1 2 .
H1541 H -0.1320 1.1756 0.1859 0.0483 0.730(11) Uiso . . P 1 2 .
H1542 H -0.0509 1.0573 0.2267 0.0475 0.730(11) Uiso . . P 1 2 .
H1551 H -0.1561 1.0986 0.3667 0.0461 0.730(11) Uiso . . P 1 2 .
H1552 H -0.2683 1.1128 0.3335 0.0459 0.730(11) Uiso . . P 1 2 .
H1571 H -0.2039 0.9640 0.5267 0.0462 0.730(11) Uiso . . P 1 2 .
H1572 H -0.3118 0.9653 0.4951 0.0461 0.730(11) Uiso . . P 1 2 .
H1581 H -0.1271 0.7834 0.5502 0.0501 0.730(11) Uiso . . P 1 2 .
H1582 H -0.2460 0.7949 0.6226 0.0504 0.730(11) Uiso . . P 1 2 .
H1511 H -0.1553 1.0837 -0.0520 0.0531 0.730(11) Uiso . . P 1 2 .
H1512 H -0.2650 1.0989 0.0293 0.0529 0.730(11) Uiso . . P 1 2 .
H1521 H -0.1281 1.1658 0.0340 0.0532 0.730(11) Uiso . . P 1 2 .
H1522 H -0.0485 1.0474 0.0712 0.0529 0.730(11) Uiso . . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4214(4)
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
C5 . C6 . 1.420(4) yes
C5 . Fe1 . 2.044(2) yes
C5 . C4 . 1.422(4) yes
C5 . H51 . 0.962 no
C6 . Fe1 . 2.054(2) yes
C6 . C2 . 1.434(3) yes
C6 . H61 . 0.964 no
C7 . C8 . 1.405(3) yes
C7 . C12 . 1.393(3) yes
C7 . C2 . 1.480(3) yes
C8 . C9 . 1.400(3) yes
C8 . H81 . 0.945 no
C9 . C10 . 1.405(3) yes
C9 . B13 . 1.641(3) yes
C10 . C11 . 1.394(3) yes
C10 . H101 . 0.941 no
C11 . C12 . 1.388(3) yes
C11 . H111 . 0.948 no
C12 . H121 . 0.941 no
B13 . C14 . 1.631(3) yes
B13 . C16 . 1.674(3) yes
B13 . C25 . 1.651(3) yes
C14 . N15 . 1.152(3) yes
C16 . C17 . 1.412(3) yes
C16 . C22 . 1.427(3) yes
C17 . C18 . 1.517(4) yes
C17 . C19 . 1.404(4) yes
C18 . H183 . 0.968 no
C18 . H182 . 0.966 no
C18 . H181 . 0.974 no
C19 . C20 . 1.381(4) yes
C19 . H191 . 0.939 no
C20 . C21 . 1.382(4) yes
C20 . C24 . 1.514(4) yes
C21 . C22 . 1.397(4) yes
C21 . H211 . 0.935 no
C22 . C23 . 1.514(4) yes
C23 . H233 . 0.963 no
C23 . H232 . 0.973 no
C23 . H231 . 0.964 no
C24 . H241 . 0.962 no
C24 . H242 . 0.956 no
C24 . H243 . 0.961 no
C25 . C26 . 1.423(3) yes
C25 . C32 . 1.414(3) yes
C26 . C27 . 1.512(3) yes
C26 . C28 . 1.396(3) yes
C27 . H273 . 0.968 no
C27 . H272 . 0.978 no
C27 . H271 . 0.971 no
C28 . C29 . 1.383(4) yes
C28 . H281 . 0.940 no
C29 . C30 . 1.503(4) yes
C29 . C31 . 1.390(4) yes
C30 . H301 . 0.965 no
C30 . H302 . 0.950 no
C30 . H303 . 0.953 no
C31 . C32 . 1.399(3) yes
C31 . H311 . 0.939 no
C32 . C33 . 1.518(3) yes
C33 . H331 . 0.975 no
C33 . H332 . 0.978 no
C33 . H333 . 0.969 no
C34 . C35 . 1.428(4) yes
C34 . C38 . 1.422(4) yes
C34 . Fe1 . 2.051(3) yes
C34 . H341 . 0.972 no
C35 . C36 . 1.421(4) yes
C35 . Fe1 . 2.054(3) yes
C35 . H351 . 0.978 no
C36 . C37 . 1.425(4) yes
C36 . Fe1 . 2.050(3) yes
C36 . H361 . 0.981 no
C37 . C38 . 1.424(4) yes
C37 . Fe1 . 2.038(3) yes
C37 . H371 . 0.974 no
C38 . Fe1 . 2.043(3) yes
C38 . H381 . 0.970 no
N58 . C59 . 1.124(7) yes
Fe1 . C2 . 2.066(2) yes
Fe1 . C3 . 2.051(2) yes
Fe1 . C4 . 2.051(2) yes
C2 . C3 . 1.428(4) yes
C3 . C4 . 1.419(4) yes
C3 . H31 . 0.983 no
C4 . H41 . 0.964 no
C60 . C59 . 1.467(8) yes
C60 . H601 . 0.958 no
C60 . H602 . 0.964 no
C60 . H603 . 0.958 no
O112 . C113 . 1.431(6) yes
O112 . C111 . 1.429(6) yes
C117 . C116 . 1.499(6) yes
C117 . O100 . 1.427(6) yes
C117 . H1171 . 0.976 no
C117 . H1172 . 0.973 no
C113 . C114 . 1.484(6) yes
C113 . H1131 . 0.979 no
C113 . H1132 . 0.973 no
C114 . O115 . 1.435(6) yes
C114 . H1141 . 0.979 no
C114 . H1142 . 0.976 no
O115 . C116 . 1.424(6) yes
C116 . H1161 . 0.979 no
C116 . H1162 . 0.976 no
C102 . O103 . 1.420(6) yes
C102 . C101 . 1.479(6) yes
C102 . H1021 . 0.973 no
C102 . H1022 . 0.974 no
O103 . C104 . 1.422(6) yes
C104 . C105 . 1.479(6) yes
C104 . H1041 . 0.972 no
C104 . H1042 . 0.980 no
C105 . O106 . 1.418(6) yes
C105 . H1051 . 0.979 no
C105 . H1052 . 0.975 no
O106 . C107 . 1.418(6) yes
C107 . C108 . 1.494(6) yes
C107 . H1071 . 0.977 no
C107 . H1072 . 0.981 no
C108 . O109 . 1.425(6) yes
C108 . H1081 . 0.977 no
C108 . H1082 . 0.975 no
O109 . C110 . 1.429(6) yes
O100 . C101 . 1.421(6) yes
C101 . H1011 . 0.973 no
C101 . H1012 . 0.980 no
C111 . C110 . 1.486(6) yes
C111 . H1111 . 0.981 no
C111 . H1112 . 0.977 no
C110 . H1101 . 0.973 no
C110 . H1102 . 0.979 no
C160 . C161 . 1.485(5) yes
C160 . O159 . 1.427(4) yes
C160 . H1601 . 0.980 no
C160 . H1602 . 0.992 no
C161 . O162 . 1.431(5) yes
C161 . H1611 . 0.992 no
C161 . H1612 . 0.987 no
O162 . C163 . 1.434(4) yes
O165 . C166 . 1.421(4) yes
O165 . C164 . 1.431(4) yes
C166 . C167 . 1.496(4) yes
C166 . H1661 . 0.980 no
C166 . H1662 . 0.980 no
C167 . O150 . 1.424(4) yes
C167 . H1671 . 0.987 no
C167 . H1672 . 0.981 no
C163 . C164 . 1.484(5) yes
C163 . H1631 . 0.989 no
C163 . H1632 . 0.986 no
C164 . H1641 . 0.986 no
C164 . H1642 . 0.979 no
C154 . C155 . 1.494(4) yes
C154 . O153 . 1.430(4) yes
C154 . H1541 . 0.983 no
C154 . H1542 . 0.985 no
C155 . O156 . 1.425(4) yes
C155 . H1551 . 0.979 no
C155 . H1552 . 0.988 no
O156 . C157 . 1.426(4) yes
C157 . C158 . 1.495(4) yes
C157 . H1571 . 0.987 no
C157 . H1572 . 0.989 no
C158 . O159 . 1.420(4) yes
C158 . H1581 . 0.990 no
C158 . H1582 . 0.985 no
O150 . C151 . 1.422(4) yes
C151 . C152 . 1.493(4) yes
C151 . H1511 . 0.979 no
C151 . H1512 . 0.990 no
C152 . O153 . 1.428(4) yes
C152 . H1521 . 0.978 no
C152 . H1522 . 0.983 no
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
C6 . C5 . Fe1 . 70.12(14) yes
C6 . C5 . C4 . 108.2(2) yes
Fe1 . C5 . C4 . 69.93(14) yes
C6 . C5 . H51 . 126.0 no
Fe1 . C5 . H51 . 125.7 no
C4 . C5 . H51 . 125.8 no
C5 . C6 . Fe1 . 69.34(14) yes
C5 . C6 . C2 . 108.3(2) yes
Fe1 . C6 . C2 . 70.10(14) yes
C5 . C6 . H61 . 125.6 no
Fe1 . C6 . H61 . 125.7 no
C2 . C6 . H61 . 126.1 no
C8 . C7 . C12 . 118.7(2) yes
C8 . C7 . C2 . 119.7(2) yes
C12 . C7 . C2 . 121.5(2) yes
C7 . C8 . C9 . 123.4(2) yes
C7 . C8 . H81 . 117.5 no
C9 . C8 . H81 . 119.1 no
C8 . C9 . C10 . 115.5(2) yes
C8 . C9 . B13 . 122.6(2) yes
C10 . C9 . B13 . 121.9(2) yes
C9 . C10 . C11 . 122.3(2) yes
C9 . C10 . H101 . 118.6 no
C11 . C10 . H101 . 119.0 no
C10 . C11 . C12 . 120.3(2) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 120.1 no
C7 . C12 . C11 . 119.7(2) yes
C7 . C12 . H121 . 119.9 no
C11 . C12 . H121 . 120.4 no
C9 . B13 . C14 . 105.30(18) yes
C9 . B13 . C16 . 118.70(19) yes
C14 . B13 . C16 . 99.54(18) yes
C9 . B13 . C25 . 106.48(18) yes
C14 . B13 . C25 . 111.55(19) yes
C16 . B13 . C25 . 114.70(19) yes
B13 . C14 . N15 . 175.1(2) yes
B13 . C16 . C17 . 125.8(2) yes
B13 . C16 . C22 . 118.3(2) yes
C17 . C16 . C22 . 116.0(2) yes
C16 . C17 . C18 . 123.9(2) yes
C16 . C17 . C19 . 120.7(2) yes
C18 . C17 . C19 . 115.4(2) yes
C17 . C18 . H183 . 109.8 no
C17 . C18 . H182 . 110.9 no
H183 . C18 . H182 . 109.3 no
C17 . C18 . H181 . 110.0 no
H183 . C18 . H181 . 108.8 no
H182 . C18 . H181 . 107.9 no
C17 . C19 . C20 . 122.9(3) yes
C17 . C19 . H191 . 118.2 no
C20 . C19 . H191 . 118.8 no
C19 . C20 . C21 . 116.8(2) yes
C19 . C20 . C24 . 121.3(3) yes
C21 . C20 . C24 . 121.9(3) yes
C20 . C21 . C22 . 122.4(3) yes
C20 . C21 . H211 . 119.2 no
C22 . C21 . H211 . 118.4 no
C16 . C22 . C21 . 121.1(2) yes
C16 . C22 . C23 . 122.6(2) yes
C21 . C22 . C23 . 116.3(2) yes
C22 . C23 . H233 . 111.2 no
C22 . C23 . H232 . 110.9 no
H233 . C23 . H232 . 107.3 no
C22 . C23 . H231 . 111.4 no
H233 . C23 . H231 . 108.1 no
H232 . C23 . H231 . 107.8 no
C20 . C24 . H241 . 110.0 no
C20 . C24 . H242 . 111.0 no
H241 . C24 . H242 . 107.3 no
C20 . C24 . H243 . 111.6 no
H241 . C24 . H243 . 108.2 no
H242 . C24 . H243 . 108.6 no
B13 . C25 . C26 . 122.3(2) yes
B13 . C25 . C32 . 121.8(2) yes
C26 . C25 . C32 . 115.8(2) yes
C25 . C26 . C27 . 123.0(2) yes
C25 . C26 . C28 . 120.9(2) yes
C27 . C26 . C28 . 116.0(2) yes
C26 . C27 . H273 . 110.8 no
C26 . C27 . H272 . 110.3 no
H273 . C27 . H272 . 108.8 no
C26 . C27 . H271 . 111.7 no
H273 . C27 . H271 . 108.6 no
H272 . C27 . H271 . 106.6 no
C26 . C28 . C29 . 122.6(2) yes
C26 . C28 . H281 . 118.4 no
C29 . C28 . H281 . 119.0 no
C28 . C29 . C30 . 122.0(3) yes
C28 . C29 . C31 . 116.9(2) yes
C30 . C29 . C31 . 121.1(2) yes
C29 . C30 . H301 . 111.5 no
C29 . C30 . H302 . 110.6 no
H301 . C30 . H302 . 108.8 no
C29 . C30 . H303 . 110.5 no
H301 . C30 . H303 . 108.5 no
H302 . C30 . H303 . 106.8 no
C29 . C31 . C32 . 122.0(2) yes
C29 . C31 . H311 . 118.7 no
C32 . C31 . H311 . 119.3 no
C25 . C32 . C31 . 121.4(2) yes
C25 . C32 . C33 . 123.0(2) yes
C31 . C32 . C33 . 115.5(2) yes
C32 . C33 . H331 . 109.5 no
C32 . C33 . H332 . 110.6 no
H331 . C33 . H332 . 108.5 no
C32 . C33 . H333 . 110.3 no
H331 . C33 . H333 . 108.6 no
H332 . C33 . H333 . 109.2 no
C35 . C34 . C38 . 108.1(2) yes
C35 . C34 . Fe1 . 69.77(15) yes
C38 . C34 . Fe1 . 69.40(15) yes
C35 . C34 . H341 . 125.6 no
C38 . C34 . H341 . 126.2 no
Fe1 . C34 . H341 . 124.6 no
C34 . C35 . C36 . 107.9(3) yes
C34 . C35 . Fe1 . 69.52(15) yes
C36 . C35 . Fe1 . 69.60(15) yes
C34 . C35 . H351 . 126.3 no
C36 . C35 . H351 . 125.7 no
Fe1 . C35 . H351 . 123.7 no
C35 . C36 . C37 . 108.0(2) yes
C35 . C36 . Fe1 . 69.90(14) yes
C37 . C36 . Fe1 . 69.13(15) yes
C35 . C36 . H361 . 126.0 no
C37 . C36 . H361 . 125.9 no
Fe1 . C36 . H361 . 124.6 no
C36 . C37 . C38 . 108.1(3) yes
C36 . C37 . Fe1 . 70.08(15) yes
C38 . C37 . Fe1 . 69.79(15) yes
C36 . C37 . H371 . 126.4 no
C38 . C37 . H371 . 125.5 no
Fe1 . C37 . H371 . 125.1 no
C37 . C38 . C34 . 107.9(3) yes
C37 . C38 . Fe1 . 69.37(15) yes
C34 . C38 . Fe1 . 69.96(15) yes
C37 . C38 . H381 . 125.8 no
C34 . C38 . H381 . 126.4 no
Fe1 . C38 . H381 . 124.9 no
C35 . Fe1 . C6 . 152.54(11) yes
C35 . Fe1 . C34 . 40.71(11) yes
C6 . Fe1 . C34 . 164.53(11) yes
C35 . Fe1 . C36 . 40.51(11) yes
C6 . Fe1 . C36 . 117.87(11) yes
C34 . Fe1 . C36 . 68.32(11) yes
C35 . Fe1 . C5 . 166.24(11) yes
C6 . Fe1 . C5 . 40.54(10) yes
C34 . Fe1 . C5 . 127.68(11) yes
C36 . Fe1 . C5 . 151.54(11) yes
C35 . Fe1 . C38 . 68.54(12) yes
C6 . Fe1 . C38 . 126.07(11) yes
C34 . Fe1 . C38 . 40.63(12) yes
C36 . Fe1 . C38 . 68.57(11) yes
C5 . Fe1 . C38 . 107.08(11) yes
C35 . Fe1 . C37 . 68.49(12) yes
C6 . Fe1 . C37 . 106.26(11) yes
C34 . Fe1 . C37 . 68.46(12) yes
C36 . Fe1 . C37 . 40.79(12) yes
C5 . Fe1 . C37 . 117.36(11) yes
C35 . Fe1 . C2 . 119.34(10) yes
C6 . Fe1 . C2 . 40.73(9) yes
C34 . Fe1 . C2 . 153.97(12) yes
C36 . Fe1 . C2 . 107.54(10) yes
C5 . Fe1 . C2 . 68.47(10) yes
C35 . Fe1 . C3 . 109.51(11) yes
C6 . Fe1 . C3 . 68.20(10) yes
C34 . Fe1 . C3 . 120.51(12) yes
C36 . Fe1 . C3 . 128.07(11) yes
C5 . Fe1 . C3 . 68.25(10) yes
C35 . Fe1 . C4 . 128.95(11) yes
C6 . Fe1 . C4 . 68.22(11) yes
C34 . Fe1 . C4 . 109.23(11) yes
C36 . Fe1 . C4 . 166.26(12) yes
C5 . Fe1 . C4 . 40.65(11) yes
C38 . Fe1 . C37 . 40.84(11) yes
C38 . Fe1 . C2 . 163.96(11) yes
C37 . Fe1 . C2 . 126.21(11) yes
C38 . Fe1 . C3 . 153.69(11) yes
C37 . Fe1 . C3 . 164.89(11) yes
C2 . Fe1 . C3 . 40.60(10) yes
C38 . Fe1 . C4 . 119.03(11) yes
C37 . Fe1 . C4 . 152.20(12) yes
C2 . Fe1 . C4 . 68.36(10) yes
C3 . Fe1 . C4 . 40.48(10) yes
C7 . C2 . C6 . 127.5(2) yes
C7 . C2 . Fe1 . 127.65(16) yes
C6 . C2 . Fe1 . 69.17(14) yes
C7 . C2 . C3 . 125.4(2) yes
C6 . C2 . C3 . 107.0(2) yes
Fe1 . C2 . C3 . 69.11(14) yes
C2 . C3 . Fe1 . 70.29(14) yes
C2 . C3 . C4 . 108.6(2) yes
Fe1 . C3 . C4 . 69.76(14) yes
C2 . C3 . H31 . 125.5 no
Fe1 . C3 . H31 . 125.5 no
C4 . C3 . H31 . 125.8 no
C5 . C4 . C3 . 107.9(2) yes
C5 . C4 . Fe1 . 69.41(14) yes
C3 . C4 . Fe1 . 69.76(14) yes
C5 . C4 . H41 . 126.0 no
C3 . C4 . H41 . 126.1 no
Fe1 . C4 . H41 . 125.7 no
C59 . C60 . H601 . 110.1 no
C59 . C60 . H602 . 108.8 no
H601 . C60 . H602 . 109.1 no
C59 . C60 . H603 . 109.6 no
H601 . C60 . H603 . 110.0 no
H602 . C60 . H603 . 109.2 no
C60 . C59 . N58 . 179.3(7) yes
C113 . O112 . C111 . 109.7(13) yes
C116 . C117 . O100 . 108.75(7) yes
C116 . C117 . H1171 . 110.2 no
O100 . C117 . H1171 . 109.8 no
C116 . C117 . H1172 . 109.6 no
O100 . C117 . H1172 . 109.1 no
H1171 . C117 . H1172 . 109.3 no
O112 . C113 . C114 . 109.23(7) yes
O112 . C113 . H1131 . 109.6 no
C114 . C113 . H1131 . 109.8 no
O112 . C113 . H1132 . 109.8 no
C114 . C113 . H1132 . 109.2 no
H1131 . C113 . H1132 . 109.2 no
C113 . C114 . O115 . 109.24(7) yes
C113 . C114 . H1141 . 110.2 no
O115 . C114 . H1141 . 109.3 no
C113 . C114 . H1142 . 109.7 no
O115 . C114 . H1142 . 109.4 no
H1141 . C114 . H1142 . 109.1 no
C114 . O115 . C116 . 111.0(9) yes
C117 . C116 . O115 . 108.75(7) yes
C117 . C116 . H1161 . 109.5 no
O115 . C116 . H1161 . 109.9 no
C117 . C116 . H1162 . 109.8 no
O115 . C116 . H1162 . 110.0 no
H1161 . C116 . H1162 . 108.9 no
O103 . C102 . C101 . 108.74(7) yes
O103 . C102 . H1021 . 109.6 no
C101 . C102 . H1021 . 109.8 no
O103 . C102 . H1022 . 109.5 no
C101 . C102 . H1022 . 110.0 no
H1021 . C102 . H1022 . 109.2 no
C102 . O103 . C104 . 111.4(9) yes
O103 . C104 . C105 . 108.54(7) yes
O103 . C104 . H1041 . 109.7 no
C105 . C104 . H1041 . 110.1 no
O103 . C104 . H1042 . 109.9 no
C105 . C104 . H1042 . 109.2 no
H1041 . C104 . H1042 . 109.4 no
C104 . C105 . O106 . 108.55(7) yes
C104 . C105 . H1051 . 110.2 no
O106 . C105 . H1051 . 110.0 no
C104 . C105 . H1052 . 109.5 no
O106 . C105 . H1052 . 109.3 no
H1051 . C105 . H1052 . 109.3 no
C105 . O106 . C107 . 111.5(8) yes
O106 . C107 . C108 . 108.34(7) yes
O106 . C107 . H1071 . 109.8 no
C108 . C107 . H1071 . 109.9 no
O106 . C107 . H1072 . 109.7 no
C108 . C107 . H1072 . 110.2 no
H1071 . C107 . H1072 . 108.9 no
C107 . C108 . O109 . 108.34(7) yes
C107 . C108 . H1081 . 109.7 no
O109 . C108 . H1081 . 109.5 no
C107 . C108 . H1082 . 110.0 no
O109 . C108 . H1082 . 109.8 no
H1081 . C108 . H1082 . 109.5 no
C108 . O109 . C110 . 112.5(9) yes
C117 . O100 . C101 . 111.0(8) yes
C102 . C101 . O100 . 108.74(7) yes
C102 . C101 . H1011 . 109.6 no
O100 . C101 . H1011 . 109.9 no
C102 . C101 . H1012 . 109.6 no
O100 . C101 . H1012 . 109.6 no
H1011 . C101 . H1012 . 109.4 no
O112 . C111 . C110 . 109.07(7) yes
O112 . C111 . H1111 . 109.4 no
C110 . C111 . H1111 . 109.6 no
O112 . C111 . H1112 . 109.5 no
C110 . C111 . H1112 . 109.9 no
H1111 . C111 . H1112 . 109.4 no
C111 . C110 . O109 . 109.07(7) yes
C111 . C110 . H1101 . 109.4 no
O109 . C110 . H1101 . 109.2 no
C111 . C110 . H1102 . 110.0 no
O109 . C110 . H1102 . 109.8 no
H1101 . C110 . H1102 . 109.3 no
C161 . C160 . O159 . 109.07(7) yes
C161 . C160 . H1601 . 109.5 no
O159 . C160 . H1601 . 108.8 no
C161 . C160 . H1602 . 110.0 no
O159 . C160 . H1602 . 110.1 no
H1601 . C160 . H1602 . 109.3 no
C160 . C161 . O162 . 109.09(7) yes
C160 . C161 . H1611 . 110.1 no
O162 . C161 . H1611 . 110.1 no
C160 . C161 . H1612 . 109.0 no
O162 . C161 . H1612 . 109.9 no
H1611 . C161 . H1612 . 108.7 no
C161 . O162 . C163 . 110.8(5) yes
C166 . O165 . C164 . 111.4(3) yes
O165 . C166 . C167 . 108.75(7) yes
O165 . C166 . H1661 . 109.8 no
C167 . C166 . H1661 . 111.0 no
O165 . C166 . H1662 . 109.9 no
C167 . C166 . H1662 . 108.9 no
H1661 . C166 . H1662 . 108.5 no
C166 . C167 . O150 . 108.75(7) yes
C166 . C167 . H1671 . 110.6 no
O150 . C167 . H1671 . 109.5 no
C166 . C167 . H1672 . 109.8 no
O150 . C167 . H1672 . 109.5 no
H1671 . C167 . H1672 . 108.7 no
O162 . C163 . C164 . 109.25(7) yes
O162 . C163 . H1631 . 108.9 no
C164 . C163 . H1631 . 110.5 no
O162 . C163 . H1632 . 109.7 no
C164 . C163 . H1632 . 109.0 no
H1631 . C163 . H1632 . 109.4 no
C163 . C164 . O165 . 109.23(7) yes
C163 . C164 . H1641 . 110.3 no
O165 . C164 . H1641 . 109.2 no
C163 . C164 . H1642 . 109.2 no
O165 . C164 . H1642 . 110.3 no
H1641 . C164 . H1642 . 108.7 no
C155 . C154 . O153 . 108.56(7) yes
C155 . C154 . H1541 . 109.9 no
O153 . C154 . H1541 . 109.7 no
C155 . C154 . H1542 . 109.9 no
O153 . C154 . H1542 . 109.3 no
H1541 . C154 . H1542 . 109.6 no
C154 . C155 . O156 . 108.55(7) yes
C154 . C155 . H1551 . 109.3 no
O156 . C155 . H1551 . 108.6 no
C154 . C155 . H1552 . 111.3 no
O156 . C155 . H1552 . 110.0 no
H1551 . C155 . H1552 . 109.0 no
C155 . O156 . C157 . 111.4(3) yes
O156 . C157 . C158 . 108.37(7) yes
O156 . C157 . H1571 . 109.4 no
C158 . C157 . H1571 . 110.9 no
O156 . C157 . H1572 . 109.1 no
C158 . C157 . H1572 . 109.9 no
H1571 . C157 . H1572 . 109.1 no
C157 . C158 . O159 . 108.34(7) yes
C157 . C158 . H1581 . 110.3 no
O159 . C158 . H1581 . 110.3 no
C157 . C158 . H1582 . 108.8 no
O159 . C158 . H1582 . 109.7 no
H1581 . C158 . H1582 . 109.4 no
C160 . O159 . C158 . 111.9(3) yes
C167 . O150 . C151 . 110.1(3) yes
O150 . C151 . C152 . 108.74(7) yes
O150 . C151 . H1511 . 109.7 no
C152 . C151 . H1511 . 110.1 no
O150 . C151 . H1512 . 110.2 no
C152 . C151 . H1512 . 108.9 no
H1511 . C151 . H1512 . 109.1 no
C151 . C152 . O153 . 108.76(7) yes
C151 . C152 . H1521 . 109.3 no
O153 . C152 . H1521 . 108.9 no
C151 . C152 . H1522 . 110.2 no
O153 . C152 . H1522 . 110.2 no
H1521 . C152 . H1522 . 109.4 no
C154 . O153 . C152 . 110.5(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C23 . H231 . C14 . 122.53(16) 0.964 2.465 3.092(10) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 30/06/13 at 14:36:35
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 30/06/13 at 14:36:36
#
#LIST     16                                                                    
SAME  O(100)  C(101)  C(102)  O(103) AND 
CONT  O(103)  C(102)  C(101)  O(100) AND 
CONT  O(150)  C(151)  C(152)  O(153) AND 
CONT  O(153)  C(152)  C(151)  O(150) 
SIMU 0.01 O(100)  C(101)  C(102)  O(103) AND 
CONT  O(103)  C(102)  C(101)  O(100) AND 
CONT  O(150)  C(151)  C(152)  O(153) AND 
CONT  O(153)  C(152)  C(151)  O(150) 
DELU 0.01 O(100)  C(101)  C(102)  O(103) AND 
CONT  O(103)  C(102)  C(101)  O(100) AND 
CONT  O(150)  C(151)  C(152)  O(153) AND 
CONT  O(153)  C(152)  C(151)  O(150) 
SAME  O(103)  C(104)  C(105)  O(106) AND 
CONT  O(106)  C(105)  C(104)  O(103) AND 
CONT  O(153)  C(154)  C(155)  O(156) AND 
CONT  O(156)  C(155)  C(154)  O(153) 
DELU 0.01 O(103)  C(104)  C(105)  O(106) AND 
CONT  O(106)  C(105)  C(104)  O(103) AND 
CONT  O(153)  C(154)  C(155)  O(156) AND 
CONT  O(156)  C(155)  C(154)  O(153) 
SIMU 0.01 O(103)  C(104)  C(105)  O(106) AND 
CONT  O(106)  C(105)  C(104)  O(103) AND 
CONT  O(153)  C(154)  C(155)  O(156) AND 
CONT  O(156)  C(155)  C(154)  O(153) 
SAME  O(106)  C(107)  C(108)  O(109) AND 
CONT  O(109)  C(108)  C(107)  O(106) AND 
CONT  O(156)  C(157)  C(158)  O(159) AND 
CONT  O(159)  C(158)  C(157)  O(156) 
DELU 0.01 O(106)  C(107)  C(108)  O(109) AND 
CONT  O(109)  C(108)  C(107)  O(106) AND 
CONT  O(156)  C(157)  C(158)  O(159) AND 
CONT  O(159)  C(158)  C(157)  O(156) 
SIMU 0.01 O(106)  C(107)  C(108)  O(109) AND 
CONT  O(109)  C(108)  C(107)  O(106) AND 
CONT  O(156)  C(157)  C(158)  O(159) AND 
CONT  O(159)  C(158)  C(157)  O(156) 
SAME  O(109)  C(110)  C(111)  O(112) AND 
CONT  O(112)  C(111)  C(110)  O(109) AND 
CONT  O(159)  C(160)  C(161)  O(162) AND 
CONT  O(162)  C(161)  C(160)  O(159) 
SIMU 0.01 O(109)  C(110)  C(111)  O(112) AND 
CONT  O(112)  C(111)  C(110)  O(109) AND 
CONT  O(159)  C(160)  C(161)  O(162) AND 
CONT  O(162)  C(161)  C(160)  O(159) 
DELU 0.01 O(109)  C(110)  C(111)  O(112) AND 
CONT  O(112)  C(111)  C(110)  O(109) AND 
CONT  O(159)  C(160)  C(161)  O(162) AND 
CONT  O(162)  C(161)  C(160)  O(159) 
SAME  O(112)  C(113)  C(114)  O(115) AND 
CONT  O(115)  C(114)  C(113)  O(112) AND 
CONT  O(162)  C(163)  C(164)  O(165) AND 
CONT  O(165)  C(164)  C(163)  O(162) 
SIMU 0.01 O(112)  C(113)  C(114)  O(115) AND 
CONT  O(115)  C(114)  C(113)  O(112) AND 
CONT  O(162)  C(163)  C(164)  O(165) AND 
CONT  O(165)  C(164)  C(163)  O(162) 
DELU 0.01 O(112)  C(113)  C(114)  O(115) AND 
CONT  O(115)  C(114)  C(113)  O(112) AND 
CONT  O(162)  C(163)  C(164)  O(165) AND 
CONT  O(165)  C(164)  C(163)  O(162) 
SAME  O(115)  C(116)  C(117)  O(100) AND 
CONT  O(100)  C(117)  C(116)  O(115) AND 
CONT  O(165)  C(166)  C(167)  O(150) AND 
CONT  O(150)  C(167)  C(166)  O(165) 
SIMU 0.01 O(115)  C(116)  C(117)  O(100) AND 
CONT  O(100)  C(117)  C(116)  O(115) AND 
CONT  O(165)  C(166)  C(167)  O(150) AND 
CONT  O(150)  C(167)  C(166)  O(165) 
DELU 0.01 O(115)  C(116)  C(117)  O(100) AND 
CONT  O(100)  C(117)  C(116)  O(115) AND 
CONT  O(165)  C(166)  C(167)  O(150) AND 
CONT  O(150)  C(167)  C(166)  O(165) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.460000 , 0.050000 = C(60) TO C(59) 
DISTANCE 1.160000 , 0.050000 = N(58) TO C(59) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIc-CN
_database_code_depnum_ccdc_archive 'CCDC 1063451'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_date             2014-09-22
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 031RTRT12
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   11.55760(10)
_cell_length_b                   12.45330(10)
_cell_length_c                   20.8917(3)
_cell_angle_alpha                103.3893(4)
_cell_angle_beta                 90.8717(4)
_cell_angle_gamma                101.9001(4)
_cell_volume                     2856.08(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
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'
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'
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'
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'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C70 H70 B2 Cl2 Fe2 K0.50 N2 O12 
# Dc =      1.58 Fooo =   1240.00 Mu =      7.11 M =   1355.10
# Found Formula = C50 H62 B1 Cl9 Fe1 K1 N1 O6 
# Dc =      1.39 FOOO =   1240.00 Mu =      8.04 M =   1197.88

_chemical_formula_sum            'C50 H62 B1 Cl9 Fe1 K1 N1 O6'
_chemical_formula_moiety         'C50 H62 B1 Cl9 Fe1 K1 N1 O6'
_chemical_compound_source        .
_chemical_formula_weight         1197.88


_cell_measurement_reflns_used    11527
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1240.000
_exptl_absorpt_coefficient_mu    0.804

# Sheldrick geometric approximatio 0.88 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.95
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            72790
_reflns_number_total             12945
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections without Friedels Law is 21788 
# Number of reflections with Friedels Law is 12945 
# Theoretical number of reflections is about 13089 


_diffrn_reflns_theta_min         5.096
_diffrn_reflns_theta_max         27.474
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        26.101
_diffrn_measured_fraction_theta_full 0.991


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -16
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   3.17
_oxford_diffrn_Wilson_scale      6.06

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.90
_refine_diff_density_max         0.78


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12945
_refine_ls_number_restraints     807
_refine_ls_number_parameters     867
_oxford_refine_ls_R_factor_ref   0.0757
_refine_ls_wR_factor_ref         0.0964
_refine_ls_goodness_of_fit_ref   0.9637
_refine_ls_shift/su_max          0.0005836
_refine_ls_shift/su_mean         0.0000215


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12945
_refine_ls_R_factor_all          0.0757
_refine_ls_wR_factor_all         0.0964

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9711
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_gt          0.0805

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 9.42 11.3 3.21 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
_atom_site_attached_hydrogens
Fe1 Fe 0.17923(4) 0.43093(3) 0.062349(19) 0.0327 1.0000 Uani . . . . . .
C2 C 0.0076(3) 0.4476(3) 0.07233(14) 0.0413 1.0000 Uani . . . . . .
C3 C 0.0289(2) 0.3560(2) 0.09757(13) 0.0363 1.0000 Uani . . . . . .
C4 C 0.1204(2) 0.3990(2) 0.14946(13) 0.0326 1.0000 Uani . . . . . .
C5 C 0.1562(3) 0.5186(2) 0.15529(13) 0.0378 1.0000 Uani . . . . . .
C6 C 0.0861(3) 0.5478(3) 0.10767(14) 0.0424 1.0000 Uani . . . . . .
C7 C 0.1720(2) 0.3322(2) 0.18746(13) 0.0313 1.0000 Uani . . . . . .
C8 C 0.1531(2) 0.2146(2) 0.16572(13) 0.0354 1.0000 Uani . . . . . .
C9 C 0.2091(2) 0.1528(2) 0.19858(13) 0.0348 1.0000 Uani . . . . . .
C10 C 0.2864(2) 0.2021(2) 0.25477(12) 0.0290 1.0000 Uani . . . . . .
C11 C 0.3014(2) 0.3197(2) 0.27665(12) 0.0320 1.0000 Uani . . . . . .
C12 C 0.2456(2) 0.3833(2) 0.24439(13) 0.0322 1.0000 Uani . . . . . .
B13 B 0.3612(3) 0.1269(2) 0.28727(14) 0.0274 1.0000 Uani . . . . . .
C14 C 0.3085(2) 0.0798(2) 0.35190(12) 0.0274 1.0000 Uani . . . . . .
C15 C 0.1957(2) 0.0859(2) 0.37679(13) 0.0299 1.0000 Uani . . . . . .
C16 C 0.1024(2) 0.1285(3) 0.34394(16) 0.0432 1.0000 Uani . . . . . .
C17 C 0.1635(2) 0.0508(2) 0.43414(13) 0.0346 1.0000 Uani . . . . . .
C18 C 0.2376(2) 0.0078(3) 0.46963(14) 0.0388 1.0000 Uani . . . . . .
C19 C 0.3461(2) -0.0022(2) 0.44437(13) 0.0349 1.0000 Uani . . . . . .
C20 C 0.3826(2) 0.0330(2) 0.38771(12) 0.0292 1.0000 Uani . . . . . .
C21 C 0.5038(2) 0.0174(3) 0.36721(14) 0.0396 1.0000 Uani . . . . . .
C22 C 0.2018(3) -0.0266(4) 0.53260(17) 0.0637 1.0000 Uani . . . . . .
C23 C 0.4800(2) 0.2189(2) 0.32139(13) 0.0313 1.0000 Uani . . . . . .
N24 N 0.5566(2) 0.2904(2) 0.34946(12) 0.0383 1.0000 Uani . . . . . .
C25 C 0.3955(2) 0.0292(2) 0.22607(13) 0.0295 1.0000 Uani . . . . . .
C26 C 0.4801(2) 0.0606(2) 0.18124(13) 0.0350 1.0000 Uani . . . . . .
C27 C 0.5358(3) 0.1823(3) 0.18276(16) 0.0489 1.0000 Uani . . . . . .
C28 C 0.5154(2) -0.0210(3) 0.13200(14) 0.0405 1.0000 Uani . . . . . .
C29 C 0.4693(3) -0.1356(3) 0.12342(15) 0.0426 1.0000 Uani . . . . . .
C30 C 0.5131(3) -0.2222(3) 0.07135(18) 0.0625 1.0000 Uani . . . . . .
C31 C 0.3800(3) -0.1665(2) 0.16300(14) 0.0386 1.0000 Uani . . . . . .
C32 C 0.3412(2) -0.0872(2) 0.21241(13) 0.0324 1.0000 Uani . . . . . .
C33 C 0.2365(3) -0.1339(2) 0.24802(15) 0.0423 1.0000 Uani . . . . . .
C34 C 0.3162(3) 0.3508(3) 0.04376(15) 0.0454 1.0000 Uani . . . . . .
C35 C 0.2246(3) 0.3041(3) -0.00684(14) 0.0432 1.0000 Uani . . . . . .
C36 C 0.2069(3) 0.3925(3) -0.03618(14) 0.0425 1.0000 Uani . . . . . .
C37 C 0.2871(3) 0.4930(3) -0.00386(15) 0.0470 1.0000 Uani . . . . . .
C38 C 0.3558(3) 0.4669(3) 0.04549(16) 0.0478 1.0000 Uani . . . . . .
K39 K 0.68134(5) 0.51018(5) 0.35722(3) 0.0368 1.0000 Uani . . . . . .
Cl40 Cl 0.9182(4) 0.1182(5) 0.9389(3) 0.1380 0.531(11) Uani D . P 2 1 .
Cl41 Cl 0.9083(3) 0.1313(3) 0.9243(2) 0.0723 0.469(11) Uani D . P 2 2 .
C42 C 0.77243(14) 0.08527(13) 0.95788(7) 0.0522 1.0000 Uani D . . . . .
Cl43 Cl 0.7421(8) -0.0433(4) 0.9789(3) 0.1158 0.531(11) Uani D . P 2 1 .
Cl44 Cl 0.7812(6) -0.0238(5) 0.9944(3) 0.1439 0.469(11) Uani D . P 2 2 .
Cl45 Cl 0.7358(5) 0.1958(4) 1.0140(3) 0.0947 0.469(11) Uani D . P 2 2 .
Cl46 Cl 0.7418(3) 0.1921(3) 1.0227(2) 0.0573 0.531(11) Uani D . P 2 1 .
Cl47 Cl 0.8465(8) 1.0750(5) 0.1787(3) 0.1263 0.531(11) Uani D . P 2 1 .
Cl48 Cl 0.8799(5) 1.0575(4) 0.18162(19) 0.0861 0.469(11) Uani D . P 2 2 .
C49 C 0.77133(16) 0.96194(13) 0.20825(8) 0.0711 1.0000 Uani D . . . . .
Cl50 Cl 0.7813(4) 0.9896(3) 0.29574(16) 0.0571 0.469(11) Uani D . P 2 2 .
Cl51 Cl 0.7725(5) 0.9983(4) 0.2906(2) 0.1254 0.531(11) Uani D . P 2 1 .
Cl52 Cl 0.8348(11) 0.8441(6) 0.1824(3) 0.1861 0.531(11) Uani D . P 2 1 .
Cl53 Cl 0.7842(5) 0.8259(3) 0.1743(2) 0.1191 0.469(11) Uani D . P 2 2 .
Cl54 Cl -0.0525(4) 0.7374(5) 0.4293(2) 0.1219 0.469(11) Uani D . P 2 2 .
Cl55 Cl -0.0364(5) 0.7450(4) 0.4367(2) 0.0981 0.531(11) Uani D . P 2 1 .
C56 C 0.03972(15) 0.75701(12) 0.36675(8) 0.0575 1.0000 Uani D . . . . .
Cl57 Cl -0.0430(4) 0.7559(6) 0.2961(2) 0.0861 0.469(11) Uani D . P 2 2 .
Cl58 Cl -0.0582(4) 0.7216(7) 0.2979(2) 0.1105 0.531(11) Uani D . P 2 1 .
Cl59 Cl 0.1242(6) 0.6511(5) 0.3497(2) 0.0642 0.469(11) Uani D . P 2 2 .
Cl60 Cl 0.1429(6) 0.6715(6) 0.3560(3) 0.0960 0.531(11) Uani D . P 2 1 .
O61 O 0.6856(3) 0.5453(3) 0.49061(18) 0.0440 0.520(2) Uani D . P 1 1 .
O62 O 0.7618(4) 0.4961(4) 0.4844(2) 0.0483 0.480(2) Uani D . P 1 2 .
C63 C 0.7769(5) 0.5116(4) 0.5222(2) 0.0513 0.520(2) Uani D . P 1 1 .
C64 C 0.7675(4) 0.5911(5) 0.5381(2) 0.0544 0.480(2) Uani D . P 1 2 .
C65 C 0.6531(5) 0.6290(5) 0.5383(2) 0.0526 0.480(2) Uani D . P 1 2 .
C66 C 0.6695(5) 0.6547(4) 0.5230(2) 0.0502 0.520(2) Uani D . P 1 1 .
O67 O 0.6339(4) 0.6574(4) 0.47728(19) 0.0518 0.480(2) Uani D . P 1 2 .
C68 C 0.5603(4) 0.6753(6) 0.4931(2) 0.0525 0.520(2) Uani D . P 1 1 .
O69 O 0.5769(3) 0.6750(3) 0.42559(17) 0.0488 0.520(2) Uani D . P 1 1 .
C70 C 0.5255(5) 0.6938(6) 0.4739(2) 0.0596 0.480(2) Uani D . P 1 2 .
C71 C 0.5232(6) 0.7445(4) 0.4158(3) 0.0558 0.480(2) Uani D . P 1 2 .
O72 O 0.5202(4) 0.6584(3) 0.3568(2) 0.0500 0.480(2) Uani D . P 1 2 .
C73 C 0.4732(4) 0.6883(6) 0.3928(2) 0.0599 0.520(2) Uani D . P 1 1 .
O74 O 0.5363(4) 0.6090(3) 0.28840(19) 0.0506 0.520(2) Uani D . P 1 1 .
C75 C 0.5231(6) 0.7045(4) 0.3005(3) 0.0537 0.480(2) Uani D . P 1 2 .
C76 C 0.5030(6) 0.7067(4) 0.3265(3) 0.0590 0.520(2) Uani D . P 1 1 .
O77 O 0.6357(3) 0.5786(3) 0.24166(17) 0.0421 0.480(2) Uani D . P 1 2 .
C78 C 0.5253(5) 0.6129(5) 0.2401(2) 0.0513 0.480(2) Uani D . P 1 2 .
C79 C 0.5708(6) 0.6245(5) 0.2252(3) 0.0567 0.520(2) Uani D . P 1 1 .
C80 C 0.6106(5) 0.5224(5) 0.1886(3) 0.0567 0.520(2) Uani D . P 1 1 .
O81 O 0.7168(3) 0.5151(3) 0.22112(17) 0.0470 0.520(2) Uani D . P 1 1 .
C82 C 0.6459(5) 0.4945(5) 0.1841(3) 0.0466 0.480(2) Uani D . P 1 2 .
O84 O 0.7676(3) 0.4183(3) 0.24617(18) 0.0402 0.480(2) Uani D . P 1 2 .
C85 C 0.8710(4) 0.4148(5) 0.2247(3) 0.0534 0.520(2) Uani D . P 1 1 .
O86 O 0.8295(3) 0.3840(4) 0.28307(18) 0.0455 0.520(2) Uani D . P 1 1 .
C87 C 0.8714(4) 0.3760(5) 0.2509(3) 0.0473 0.480(2) Uani D . P 1 2 .
C88 C 0.8650(6) 0.3210(3) 0.3075(2) 0.0473 0.480(2) Uani D . P 1 2 .
C89 C 0.9186(3) 0.3534(5) 0.3188(3) 0.0483 0.520(2) Uani D . P 1 1 .
O90 O 0.8677(4) 0.4055(3) 0.36741(18) 0.0438 0.480(2) Uani D . P 1 2 .
C91 C 0.8695(5) 0.3251(3) 0.3796(2) 0.0467 0.520(2) Uani D . P 1 1 .
O92 O 0.8470(3) 0.4245(3) 0.42181(18) 0.0418 0.520(2) Uani D . P 1 1 .
C93 C 0.8572(6) 0.3582(4) 0.4234(2) 0.0518 0.480(2) Uani D . P 1 2 .
C94 C 0.7978(5) 0.4034(3) 0.4805(2) 0.0478 0.520(2) Uani D . P 1 1 .
C95 C 0.8650(5) 0.4513(5) 0.4838(2) 0.0554 0.480(2) Uani D . P 1 2 .
C83 C 0.7624(5) 0.4623(5) 0.1895(3) 0.0454 0.480(2) Uani D . P 1 2 .
C96 C 0.7679(5) 0.4261(5) 0.1842(2) 0.0500 0.520(2) Uani D . P 1 1 .
H21 H -0.0500 0.4430 0.0361 0.0515 1.0000 Uiso R . . . . .
H31 H -0.0122 0.2752 0.0813 0.0453 1.0000 Uiso R . . . . .
H51 H 0.2198 0.5719 0.1863 0.0470 1.0000 Uiso R . . . . .
H61 H 0.0922 0.6238 0.0996 0.0521 1.0000 Uiso R . . . . .
H81 H 0.1014 0.1766 0.1280 0.0442 1.0000 Uiso R . . . . .
H91 H 0.1960 0.0731 0.1822 0.0435 1.0000 Uiso R . . . . .
H111 H 0.3536 0.3580 0.3146 0.0401 1.0000 Uiso R . . . . .
H121 H 0.2589 0.4634 0.2616 0.0407 1.0000 Uiso R . . . . .
H163 H 0.0304 0.1197 0.3671 0.0678 1.0000 Uiso R . . . . .
H162 H 0.1296 0.2075 0.3445 0.0678 1.0000 Uiso R . . . . .
H161 H 0.0850 0.0854 0.2985 0.0678 1.0000 Uiso R . . . . .
H171 H 0.0870 0.0575 0.4492 0.0434 1.0000 Uiso R . . . . .
H191 H 0.3979 -0.0327 0.4670 0.0432 1.0000 Uiso R . . . . .
H213 H 0.5296 -0.0341 0.3889 0.0617 1.0000 Uiso R . . . . .
H212 H 0.5609 0.0889 0.3798 0.0627 1.0000 Uiso R . . . . .
H211 H 0.5022 -0.0123 0.3206 0.0627 1.0000 Uiso R . . . . .
H223 H 0.2516 -0.0736 0.5433 0.0987 1.0000 Uiso R . . . . .
H222 H 0.2125 0.0402 0.5675 0.0989 1.0000 Uiso R . . . . .
H221 H 0.1212 -0.0657 0.5276 0.0983 1.0000 Uiso R . . . . .
H271 H 0.5658 0.1861 0.1404 0.0760 1.0000 Uiso R . . . . .
H272 H 0.6002 0.2095 0.2163 0.0762 1.0000 Uiso R . . . . .
H273 H 0.4783 0.2299 0.1923 0.0758 1.0000 Uiso R . . . . .
H281 H 0.5746 0.0029 0.1032 0.0517 1.0000 Uiso R . . . . .
H303 H 0.4504 -0.2876 0.0571 0.0980 1.0000 Uiso R . . . . .
H302 H 0.5792 -0.2443 0.0892 0.0981 1.0000 Uiso R . . . . .
H301 H 0.5353 -0.1898 0.0349 0.0986 1.0000 Uiso R . . . . .
H311 H 0.3418 -0.2448 0.1559 0.0472 1.0000 Uiso R . . . . .
H333 H 0.1942 -0.2070 0.2219 0.0652 1.0000 Uiso R . . . . .
H332 H 0.2633 -0.1432 0.2903 0.0648 1.0000 Uiso R . . . . .
H331 H 0.1818 -0.0827 0.2554 0.0646 1.0000 Uiso R . . . . .
H341 H 0.3458 0.3108 0.0744 0.0565 1.0000 Uiso R . . . . .
H351 H 0.1799 0.2245 -0.0186 0.0542 1.0000 Uiso R . . . . .
H361 H 0.1476 0.3855 -0.0727 0.0544 1.0000 Uiso R . . . . .
H371 H 0.2925 0.5687 -0.0129 0.0586 1.0000 Uiso R . . . . .
H381 H 0.4163 0.5223 0.0778 0.0597 1.0000 Uiso R . . . . .
H631 H 0.8500 0.5696 0.5268 0.0640 0.520(2) Uiso R . P 1 1 .
H632 H 0.7529 0.4997 0.5657 0.0641 0.520(2) Uiso R . P 1 1 .
H641 H 0.7820 0.5721 0.5803 0.0670 0.480(2) Uiso R . P 1 2 .
H642 H 0.8320 0.6525 0.5324 0.0667 0.480(2) Uiso R . P 1 2 .
H651 H 0.6545 0.6941 0.5748 0.0681 0.480(2) Uiso R . P 1 2 .
H652 H 0.5883 0.5682 0.5428 0.0680 0.480(2) Uiso R . P 1 2 .
H661 H 0.6619 0.6593 0.5700 0.0640 0.520(2) Uiso R . P 1 1 .
H662 H 0.7383 0.7112 0.5168 0.0642 0.520(2) Uiso R . P 1 1 .
H682 H 0.5465 0.7489 0.5160 0.0662 0.520(2) Uiso R . P 1 1 .
H681 H 0.4932 0.6152 0.4968 0.0660 0.520(2) Uiso R . P 1 1 .
H702 H 0.5202 0.7504 0.5142 0.0731 0.480(2) Uiso R . P 1 2 .
H701 H 0.4586 0.6292 0.4690 0.0730 0.480(2) Uiso R . P 1 2 .
H711 H 0.5945 0.8033 0.4186 0.0709 0.480(2) Uiso R . P 1 2 .
H712 H 0.4528 0.7766 0.4148 0.0713 0.480(2) Uiso R . P 1 2 .
H731 H 0.4431 0.7508 0.4193 0.0725 0.520(2) Uiso R . P 1 1 .
H732 H 0.4133 0.6183 0.3873 0.0719 0.520(2) Uiso R . P 1 1 .
H751 H 0.5952 0.7631 0.3044 0.0669 0.480(2) Uiso R . P 1 2 .
H752 H 0.4531 0.7367 0.2960 0.0674 0.480(2) Uiso R . P 1 2 .
H762 H 0.5685 0.7725 0.3317 0.0720 0.520(2) Uiso R . P 1 1 .
H761 H 0.4316 0.7174 0.3045 0.0724 0.520(2) Uiso R . P 1 1 .
H782 H 0.5165 0.6402 0.2006 0.0625 0.480(2) Uiso R . P 1 2 .
H781 H 0.4599 0.5488 0.2389 0.0620 0.480(2) Uiso R . P 1 2 .
H791 H 0.6364 0.6904 0.2308 0.0711 0.520(2) Uiso R . P 1 1 .
H792 H 0.5026 0.6358 0.2014 0.0714 0.520(2) Uiso R . P 1 1 .
H801 H 0.6258 0.5285 0.1431 0.0711 0.520(2) Uiso R . P 1 1 .
H802 H 0.5495 0.4547 0.1878 0.0708 0.520(2) Uiso R . P 1 1 .
H821 H 0.6405 0.5253 0.1449 0.0572 0.480(2) Uiso R . P 1 2 .
H822 H 0.5819 0.4282 0.1814 0.0568 0.480(2) Uiso R . P 1 2 .
H851 H 0.9289 0.4876 0.2360 0.0662 0.520(2) Uiso R . P 1 1 .
H852 H 0.9076 0.3549 0.1985 0.0664 0.520(2) Uiso R . P 1 1 .
H871 H 0.9417 0.4386 0.2594 0.0582 0.480(2) Uiso R . P 1 2 .
H872 H 0.8769 0.3188 0.2100 0.0582 0.480(2) Uiso R . P 1 2 .
H881 H 0.9308 0.2828 0.3092 0.0573 0.480(2) Uiso R . P 1 2 .
H882 H 0.7909 0.2650 0.3027 0.0569 0.480(2) Uiso R . P 1 2 .
H892 H 0.9868 0.4167 0.3306 0.0610 0.520(2) Uiso R . P 1 1 .
H891 H 0.9424 0.2867 0.2912 0.0611 0.520(2) Uiso R . P 1 1 .
H912 H 0.9267 0.2947 0.4020 0.0582 0.520(2) Uiso R . P 1 1 .
H911 H 0.7951 0.2684 0.3678 0.0581 0.520(2) Uiso R . P 1 1 .
H931 H 0.9213 0.3182 0.4266 0.0632 0.480(2) Uiso R . P 1 2 .
H932 H 0.7808 0.3053 0.4197 0.0631 0.480(2) Uiso R . P 1 2 .
H941 H 0.8499 0.3708 0.5041 0.0602 0.520(2) Uiso R . P 1 1 .
H942 H 0.7221 0.3508 0.4691 0.0598 0.520(2) Uiso R . P 1 1 .
H951 H 0.9347 0.5109 0.4836 0.0690 0.480(2) Uiso R . P 1 2 .
H952 H 0.8707 0.4217 0.5233 0.0692 0.480(2) Uiso R . P 1 2 .
H832 H 0.8259 0.5288 0.1938 0.0560 0.480(2) Uiso R . P 1 2 .
H831 H 0.7717 0.4052 0.1497 0.0565 0.480(2) Uiso R . P 1 2 .
H962 H 0.7940 0.4437 0.1425 0.0653 0.520(2) Uiso R . P 1 1 .
H961 H 0.7083 0.3551 0.1750 0.0652 0.520(2) Uiso R . P 1 1 .
H421 H 0.7165 0.0685 0.9195 0.0640 1.0000 Uiso R . . . . .
H561 H 0.0901 0.8325 0.3758 0.0712 1.0000 Uiso R . . . . .
H491 H 0.6887 0.9557 0.1920 0.0873 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3883(2)
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 . C2 . 2.045(3) yes
Fe1 . C3 . 2.029(3) yes
Fe1 . C4 . 2.048(3) yes
Fe1 . C5 . 2.046(3) yes
Fe1 . C6 . 2.052(3) yes
Fe1 . C34 . 2.036(3) yes
Fe1 . C35 . 2.042(3) yes
Fe1 . C36 . 2.048(3) yes
Fe1 . C37 . 2.053(3) yes
Fe1 . C38 . 2.051(3) yes
C2 . C3 . 1.424(4) yes
C2 . C6 . 1.418(4) yes
C2 . H21 . 0.984 no
C3 . C4 . 1.429(4) yes
C3 . H31 . 0.997 no
C4 . C5 . 1.437(4) yes
C4 . C7 . 1.474(3) yes
C5 . C6 . 1.429(4) yes
C5 . H51 . 0.993 no
C6 . H61 . 0.988 no
C7 . C8 . 1.399(3) yes
C7 . C12 . 1.392(3) yes
C8 . C9 . 1.385(3) yes
C8 . H81 . 0.947 no
C9 . C10 . 1.401(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.402(3) yes
C10 . B13 . 1.643(4) yes
C11 . C12 . 1.394(3) yes
C11 . H111 . 0.954 no
C12 . H121 . 0.957 no
B13 . C14 . 1.668(4) yes
B13 . C23 . 1.628(4) yes
B13 . C25 . 1.663(4) yes
C14 . C15 . 1.422(3) yes
C14 . C20 . 1.421(3) yes
C15 . C16 . 1.516(3) yes
C15 . C17 . 1.398(4) yes
C16 . H163 . 0.968 no
C16 . H162 . 0.966 no
C16 . H161 . 0.971 no
C17 . C18 . 1.387(4) yes
C17 . H171 . 0.957 no
C18 . C19 . 1.386(4) yes
C18 . C22 . 1.513(4) yes
C19 . C20 . 1.396(4) yes
C19 . H191 . 0.945 no
C20 . C21 . 1.509(3) yes
C21 . H213 . 0.958 no
C21 . H212 . 0.971 no
C21 . H211 . 0.956 no
C22 . H223 . 0.959 no
C22 . H222 . 0.955 no
C22 . H221 . 0.950 no
C23 . N24 . 1.156(3) yes
C25 . C26 . 1.424(4) yes
C25 . C32 . 1.416(3) yes
C26 . C27 . 1.512(4) yes
C26 . C28 . 1.399(4) yes
C27 . H271 . 0.964 no
C27 . H272 . 0.964 no
C27 . H273 . 0.972 no
C28 . C29 . 1.385(4) yes
C28 . H281 . 0.964 no
C29 . C30 . 1.517(4) yes
C29 . C31 . 1.381(4) yes
C30 . H303 . 0.957 no
C30 . H302 . 0.961 no
C30 . H301 . 0.956 no
C31 . C32 . 1.403(4) yes
C31 . H311 . 0.960 no
C32 . C33 . 1.514(4) yes
C33 . H333 . 0.972 no
C33 . H332 . 0.971 no
C33 . H331 . 0.976 no
C34 . C35 . 1.416(4) yes
C34 . C38 . 1.415(4) yes
C34 . H341 . 0.993 no
C35 . C36 . 1.425(4) yes
C35 . H351 . 0.991 no
C36 . C37 . 1.412(4) yes
C36 . H361 . 0.994 no
C37 . C38 . 1.427(4) yes
C37 . H371 . 0.993 no
C38 . H381 . 0.996 no
K39 . O84 . 2.646(4) yes
Cl40 . C42 . 1.724(4) yes
Cl41 . C42 . 1.770(4) yes
C42 . Cl43 . 1.726(4) yes
C42 . Cl46 . 1.762(4) yes
C42 . H421 . 0.977 no
C42 . Cl44 . 1.725(5) yes
C42 . Cl45 . 1.720(4) yes
C42 . H421 . 0.977 no
Cl47 . C49 . 1.741(4) yes
Cl48 . C49 . 1.736(4) yes
C49 . Cl51 . 1.674(4) yes
C49 . Cl52 . 1.753(4) yes
C49 . H491 . 0.990 no
C49 . Cl50 . 1.777(4) yes
C49 . Cl53 . 1.717(4) yes
C49 . H491 . 0.990 no
Cl54 . C56 . 1.728(4) yes
Cl55 . C56 . 1.737(3) yes
C56 . Cl58 . 1.730(4) yes
C56 . Cl60 . 1.741(4) yes
C56 . H561 . 0.973 no
C56 . Cl57 . 1.743(4) yes
C56 . Cl59 . 1.773(4) yes
C56 . H561 . 0.973 no
O61 . C63 . 1.421(5) yes
O61 . C66 . 1.424(5) yes
O62 . C64 . 1.418(5) yes
O62 . C95 . 1.417(5) yes
C63 . C94 . 1.494(5) yes
C63 . H631 . 0.979 no
C63 . H632 . 0.988 no
C64 . C65 . 1.493(5) yes
C64 . H641 . 0.984 no
C64 . H642 . 0.982 no
C65 . O67 . 1.426(5) yes
C65 . H651 . 0.973 no
C65 . H652 . 0.971 no
C66 . C68 . 1.494(5) yes
C66 . H661 . 0.976 no
C66 . H662 . 0.979 no
O67 . C70 . 1.424(5) yes
C68 . O69 . 1.426(5) yes
C68 . H682 . 0.977 no
C68 . H681 . 0.978 no
O69 . C73 . 1.430(5) yes
C70 . C71 . 1.494(5) yes
C70 . H702 . 0.976 no
C70 . H701 . 0.979 no
C71 . O72 . 1.428(5) yes
C71 . H711 . 0.974 no
C71 . H712 . 0.981 no
O72 . C75 . 1.423(5) yes
C73 . C76 . 1.490(5) yes
C73 . H731 . 0.975 no
C73 . H732 . 0.976 no
O74 . C76 . 1.420(5) yes
O74 . C79 . 1.428(5) yes
C75 . C78 . 1.496(5) yes
C75 . H751 . 0.976 no
C75 . H752 . 0.986 no
C76 . H762 . 0.978 no
C76 . H761 . 0.986 no
O77 . C78 . 1.430(5) yes
O77 . C82 . 1.425(5) yes
C78 . H782 . 0.974 no
C78 . H781 . 0.975 no
C79 . C80 . 1.489(5) yes
C79 . H791 . 0.979 no
C79 . H792 . 0.977 no
C80 . O81 . 1.424(5) yes
C80 . H801 . 0.987 no
C80 . H802 . 0.978 no
O81 . C96 . 1.436(5) yes
C82 . C83 . 1.492(5) yes
C82 . H821 . 0.988 no
C82 . H822 . 0.978 no
O84 . C87 . 1.416(5) yes
O84 . C83 . 1.422(5) yes
C85 . O86 . 1.421(5) yes
C85 . C96 . 1.500(5) yes
C85 . H851 . 0.986 no
C85 . H852 . 0.993 no
O86 . C89 . 1.425(5) yes
C87 . C88 . 1.493(5) yes
C87 . H871 . 0.985 no
C87 . H872 . 0.990 no
C88 . O90 . 1.431(5) yes
C88 . H881 . 0.981 no
C88 . H882 . 0.974 no
C89 . C91 . 1.486(5) yes
C89 . H892 . 0.976 no
C89 . H891 . 0.988 no
O90 . C93 . 1.421(5) yes
C91 . O92 . 1.418(5) yes
C91 . H912 . 0.987 no
C91 . H911 . 0.980 no
O92 . C94 . 1.416(5) yes
C93 . C95 . 1.490(5) yes
C93 . H931 . 0.984 no
C93 . H932 . 0.977 no
C94 . H941 . 0.978 no
C94 . H942 . 0.967 no
C95 . H951 . 0.978 no
C95 . H952 . 0.984 no
C83 . H832 . 0.972 no
C83 . H831 . 0.983 no
C96 . H962 . 0.984 no
C96 . H961 . 0.979 no
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
C2 . Fe1 . C3 . 40.91(11) yes
C2 . Fe1 . C4 . 69.01(11) yes
C3 . Fe1 . C4 . 41.05(10) yes
C2 . Fe1 . C5 . 68.53(12) yes
C3 . Fe1 . C5 . 68.81(12) yes
C4 . Fe1 . C5 . 41.10(10) yes
C2 . Fe1 . C6 . 40.50(12) yes
C3 . Fe1 . C6 . 68.62(12) yes
C4 . Fe1 . C6 . 69.02(11) yes
C5 . Fe1 . C6 . 40.81(10) yes
C2 . Fe1 . C34 . 157.77(13) yes
C3 . Fe1 . C34 . 120.56(12) yes
C4 . Fe1 . C34 . 104.71(11) yes
C5 . Fe1 . C34 . 121.53(12) yes
C6 . Fe1 . C34 . 159.00(13) yes
C2 . Fe1 . C35 . 122.40(13) yes
C3 . Fe1 . C35 . 104.73(12) yes
C4 . Fe1 . C35 . 119.10(11) yes
C5 . Fe1 . C35 . 156.19(11) yes
C6 . Fe1 . C35 . 160.04(12) yes
C2 . Fe1 . C36 . 108.26(12) yes
C3 . Fe1 . C36 . 121.21(12) yes
C4 . Fe1 . C36 . 155.99(12) yes
C5 . Fe1 . C36 . 161.96(11) yes
C6 . Fe1 . C36 . 125.35(11) yes
C2 . Fe1 . C37 . 124.13(12) yes
C3 . Fe1 . C37 . 158.23(12) yes
C4 . Fe1 . C37 . 160.50(12) yes
C5 . Fe1 . C37 . 125.71(13) yes
C6 . Fe1 . C37 . 110.48(12) yes
C2 . Fe1 . C38 . 160.51(13) yes
C3 . Fe1 . C38 . 157.79(12) yes
C4 . Fe1 . C38 . 122.50(12) yes
C5 . Fe1 . C38 . 108.74(13) yes
C6 . Fe1 . C38 . 124.88(13) yes
C34 . Fe1 . C35 . 40.63(12) yes
C34 . Fe1 . C36 . 68.36(12) yes
C35 . Fe1 . C36 . 40.80(11) yes
C34 . Fe1 . C37 . 68.45(13) yes
C35 . Fe1 . C37 . 68.36(13) yes
C36 . Fe1 . C37 . 40.29(12) yes
C34 . Fe1 . C38 . 40.51(12) yes
C35 . Fe1 . C38 . 68.17(13) yes
C36 . Fe1 . C38 . 67.99(13) yes
C37 . Fe1 . C38 . 40.68(12) yes
Fe1 . C2 . C3 . 68.95(16) yes
Fe1 . C2 . C6 . 70.02(17) yes
C3 . C2 . C6 . 108.1(2) yes
Fe1 . C2 . H21 . 125.7 no
C3 . C2 . H21 . 126.6 no
C6 . C2 . H21 . 125.3 no
C2 . C3 . Fe1 . 70.14(17) yes
C2 . C3 . C4 . 108.7(3) yes
Fe1 . C3 . C4 . 70.18(16) yes
C2 . C3 . H31 . 125.7 no
Fe1 . C3 . H31 . 124.9 no
C4 . C3 . H31 . 125.6 no
C3 . C4 . Fe1 . 68.78(15) yes
C3 . C4 . C5 . 106.9(2) yes
Fe1 . C4 . C5 . 69.39(15) yes
C3 . C4 . C7 . 126.4(2) yes
Fe1 . C4 . C7 . 124.69(18) yes
C5 . C4 . C7 . 126.7(2) yes
C4 . C5 . Fe1 . 69.51(15) yes
C4 . C5 . C6 . 108.3(3) yes
Fe1 . C5 . C6 . 69.81(16) yes
C4 . C5 . H51 . 126.1 no
Fe1 . C5 . H51 . 125.4 no
C6 . C5 . H51 . 125.6 no
C5 . C6 . C2 . 108.0(2) yes
C5 . C6 . Fe1 . 69.38(15) yes
C2 . C6 . Fe1 . 69.49(16) yes
C5 . C6 . H61 . 126.4 no
C2 . C6 . H61 . 125.5 no
Fe1 . C6 . H61 . 125.5 no
C4 . C7 . C8 . 120.9(2) yes
C4 . C7 . C12 . 121.7(2) yes
C8 . C7 . C12 . 117.3(2) yes
C7 . C8 . C9 . 120.8(2) yes
C7 . C8 . H81 . 119.7 no
C9 . C8 . H81 . 119.5 no
C8 . C9 . C10 . 123.1(2) yes
C8 . C9 . H91 . 119.1 no
C10 . C9 . H91 . 117.8 no
C9 . C10 . C11 . 114.9(2) yes
C9 . C10 . B13 . 121.1(2) yes
C11 . C10 . B13 . 123.7(2) yes
C10 . C11 . C12 . 122.8(2) yes
C10 . C11 . H111 . 118.6 no
C12 . C11 . H111 . 118.7 no
C11 . C12 . C7 . 121.0(2) yes
C11 . C12 . H121 . 119.2 no
C7 . C12 . H121 . 119.9 no
C10 . B13 . C14 . 118.4(2) yes
C10 . B13 . C23 . 103.2(2) yes
C14 . B13 . C23 . 101.01(19) yes
C10 . B13 . C25 . 107.8(2) yes
C14 . B13 . C25 . 115.0(2) yes
C23 . B13 . C25 . 110.5(2) yes
B13 . C14 . C15 . 125.6(2) yes
B13 . C14 . C20 . 118.6(2) yes
C15 . C14 . C20 . 115.7(2) yes
C14 . C15 . C16 . 123.6(2) yes
C14 . C15 . C17 . 120.9(2) yes
C16 . C15 . C17 . 115.5(2) yes
C15 . C16 . H163 . 109.7 no
C15 . C16 . H162 . 110.7 no
H163 . C16 . H162 . 108.7 no
C15 . C16 . H161 . 109.9 no
H163 . C16 . H161 . 109.0 no
H162 . C16 . H161 . 108.9 no
C15 . C17 . C18 . 122.9(2) yes
C15 . C17 . H171 . 117.8 no
C18 . C17 . H171 . 119.3 no
C17 . C18 . C19 . 116.5(3) yes
C17 . C18 . C22 . 121.8(3) yes
C19 . C18 . C22 . 121.7(3) yes
C18 . C19 . C20 . 122.5(2) yes
C18 . C19 . H191 . 118.5 no
C20 . C19 . H191 . 119.0 no
C14 . C20 . C19 . 121.3(2) yes
C14 . C20 . C21 . 122.7(2) yes
C19 . C20 . C21 . 115.9(2) yes
C20 . C21 . H213 . 110.0 no
C20 . C21 . H212 . 110.3 no
H213 . C21 . H212 . 107.7 no
C20 . C21 . H211 . 110.7 no
H213 . C21 . H211 . 108.5 no
H212 . C21 . H211 . 109.6 no
C18 . C22 . H223 . 110.1 no
C18 . C22 . H222 . 108.4 no
H223 . C22 . H222 . 108.3 no
C18 . C22 . H221 . 109.8 no
H223 . C22 . H221 . 110.2 no
H222 . C22 . H221 . 110.1 no
B13 . C23 . N24 . 172.8(3) yes
B13 . C25 . C26 . 120.5(2) yes
B13 . C25 . C32 . 124.1(2) yes
C26 . C25 . C32 . 115.4(2) yes
C25 . C26 . C27 . 122.9(2) yes
C25 . C26 . C28 . 121.2(3) yes
C27 . C26 . C28 . 115.9(3) yes
C26 . C27 . H271 . 108.9 no
C26 . C27 . H272 . 109.3 no
H271 . C27 . H272 . 109.4 no
C26 . C27 . H273 . 111.2 no
H271 . C27 . H273 . 109.0 no
H272 . C27 . H273 . 109.0 no
C26 . C28 . C29 . 122.4(3) yes
C26 . C28 . H281 . 119.2 no
C29 . C28 . H281 . 118.5 no
C28 . C29 . C30 . 121.0(3) yes
C28 . C29 . C31 . 116.9(3) yes
C30 . C29 . C31 . 122.0(3) yes
C29 . C30 . H303 . 108.9 no
C29 . C30 . H302 . 110.5 no
H303 . C30 . H302 . 108.7 no
C29 . C30 . H301 . 108.5 no
H303 . C30 . H301 . 109.6 no
H302 . C30 . H301 . 110.7 no
C29 . C31 . C32 . 122.3(3) yes
C29 . C31 . H311 . 119.0 no
C32 . C31 . H311 . 118.6 no
C25 . C32 . C31 . 121.3(3) yes
C25 . C32 . C33 . 122.9(2) yes
C31 . C32 . C33 . 115.7(2) yes
C32 . C33 . H333 . 110.2 no
C32 . C33 . H332 . 110.2 no
H333 . C33 . H332 . 108.6 no
C32 . C33 . H331 . 110.4 no
H333 . C33 . H331 . 108.5 no
H332 . C33 . H331 . 108.9 no
Fe1 . C34 . C35 . 69.90(16) yes
Fe1 . C34 . C38 . 70.32(17) yes
C35 . C34 . C38 . 108.2(3) yes
Fe1 . C34 . H341 . 123.3 no
C35 . C34 . H341 . 126.5 no
C38 . C34 . H341 . 125.2 no
C34 . C35 . Fe1 . 69.46(17) yes
C34 . C35 . C36 . 107.7(3) yes
Fe1 . C35 . C36 . 69.85(16) yes
C34 . C35 . H351 . 125.6 no
Fe1 . C35 . H351 . 124.9 no
C36 . C35 . H351 . 126.7 no
C35 . C36 . Fe1 . 69.36(16) yes
C35 . C36 . C37 . 108.3(3) yes
Fe1 . C36 . C37 . 70.05(17) yes
C35 . C36 . H361 . 126.3 no
Fe1 . C36 . H361 . 125.7 no
C37 . C36 . H361 . 125.4 no
C36 . C37 . Fe1 . 69.66(17) yes
C36 . C37 . C38 . 107.7(3) yes
Fe1 . C37 . C38 . 69.57(17) yes
C36 . C37 . H371 . 125.9 no
Fe1 . C37 . H371 . 124.5 no
C38 . C37 . H371 . 126.4 no
C37 . C38 . C34 . 108.1(3) yes
C37 . C38 . Fe1 . 69.75(18) yes
C34 . C38 . Fe1 . 69.17(17) yes
C37 . C38 . H381 . 125.7 no
C34 . C38 . H381 . 126.1 no
Fe1 . C38 . H381 . 123.0 no
Cl40 . C42 . Cl43 . 110.40(6) yes
Cl40 . C42 . Cl46 . 110.48(6) yes
Cl43 . C42 . Cl46 . 110.29(6) yes
Cl40 . C42 . H421 . 113.0 no
Cl43 . C42 . H421 . 100.1 no
Cl46 . C42 . H421 . 112.2 no
Cl41 . C42 . Cl44 . 110.42(6) yes
Cl41 . C42 . Cl45 . 110.35(6) yes
Cl44 . C42 . Cl45 . 110.41(6) yes
Cl41 . C42 . H421 . 101.5 no
Cl44 . C42 . H421 . 117.4 no
Cl45 . C42 . H421 . 106.3 no
Cl47 . C49 . Cl51 . 110.45(6) yes
Cl47 . C49 . Cl52 . 110.39(6) yes
Cl51 . C49 . Cl52 . 110.49(6) yes
Cl47 . C49 . H491 . 101.4 no
Cl51 . C49 . H491 . 105.8 no
Cl52 . C49 . H491 . 117.8 no
Cl48 . C49 . Cl50 . 110.35(6) yes
Cl48 . C49 . Cl53 . 110.46(6) yes
Cl50 . C49 . Cl53 . 110.36(6) yes
Cl48 . C49 . H491 . 116.4 no
Cl50 . C49 . H491 . 110.0 no
Cl53 . C49 . H491 . 98.7 no
Cl55 . C56 . Cl58 . 110.41(5) yes
Cl55 . C56 . Cl60 . 110.39(5) yes
Cl58 . C56 . Cl60 . 110.44(5) yes
Cl55 . C56 . H561 . 107.5 no
Cl58 . C56 . H561 . 115.5 no
Cl60 . C56 . H561 . 102.2 no
Cl54 . C56 . Cl57 . 110.28(6) yes
Cl54 . C56 . Cl59 . 110.45(6) yes
Cl57 . C56 . Cl59 . 110.47(6) yes
Cl54 . C56 . H561 . 112.7 no
Cl57 . C56 . H561 . 101.0 no
Cl59 . C56 . H561 . 111.6 no
C63 . O61 . C66 . 112.8(3) yes
C64 . O62 . C95 . 111.9(3) yes
O61 . C63 . C94 . 109.01(7) yes
O61 . C63 . H631 . 109.1 no
C94 . C63 . H631 . 108.7 no
O61 . C63 . H632 . 109.8 no
C94 . C63 . H632 . 109.1 no
H631 . C63 . H632 . 111.1 no
O62 . C64 . C65 . 109.01(7) yes
O62 . C64 . H641 . 110.9 no
C65 . C64 . H641 . 109.4 no
O62 . C64 . H642 . 108.9 no
C65 . C64 . H642 . 109.1 no
H641 . C64 . H642 . 109.5 no
C64 . C65 . O67 . 108.77(7) yes
C64 . C65 . H651 . 110.7 no
O67 . C65 . H651 . 110.0 no
C64 . C65 . H652 . 109.9 no
O67 . C65 . H652 . 108.8 no
H651 . C65 . H652 . 108.7 no
O61 . C66 . C68 . 109.02(7) yes
O61 . C66 . H661 . 109.8 no
C68 . C66 . H661 . 110.1 no
O61 . C66 . H662 . 108.7 no
C68 . C66 . H662 . 109.4 no
H661 . C66 . H662 . 109.8 no
C65 . O67 . C70 . 111.84(7) yes
C66 . C68 . O69 . 108.78(7) yes
C66 . C68 . H682 . 109.9 no
O69 . C68 . H682 . 108.8 no
C66 . C68 . H681 . 108.6 no
O69 . C68 . H681 . 110.4 no
H682 . C68 . H681 . 110.3 no
C68 . O69 . C73 . 111.84(7) yes
O67 . C70 . C71 . 108.78(7) yes
O67 . C70 . H702 . 109.5 no
C71 . C70 . H702 . 109.6 no
O67 . C70 . H701 . 109.7 no
C71 . C70 . H701 . 109.7 no
H702 . C70 . H701 . 109.6 no
C70 . C71 . O72 . 109.03(7) yes
C70 . C71 . H711 . 109.2 no
O72 . C71 . H711 . 109.3 no
C70 . C71 . H712 . 110.2 no
O72 . C71 . H712 . 109.1 no
H711 . C71 . H712 . 109.9 no
C71 . O72 . C75 . 110.7(3) yes
O69 . C73 . C76 . 108.78(7) yes
O69 . C73 . H731 . 110.1 no
C76 . C73 . H731 . 111.7 no
O69 . C73 . H732 . 107.9 no
C76 . C73 . H732 . 109.0 no
H731 . C73 . H732 . 109.3 no
C76 . O74 . C79 . 111.0(3) yes
O72 . C75 . C78 . 109.02(7) yes
O72 . C75 . H751 . 108.8 no
C78 . C75 . H751 . 108.9 no
O72 . C75 . H752 . 111.4 no
C78 . C75 . H752 . 108.8 no
H751 . C75 . H752 . 109.8 no
C73 . C76 . O74 . 109.02(7) yes
C73 . C76 . H762 . 109.0 no
O74 . C76 . H762 . 110.1 no
C73 . C76 . H761 . 108.4 no
O74 . C76 . H761 . 108.5 no
H762 . C76 . H761 . 111.7 no
C78 . O77 . C82 . 111.83(7) yes
C75 . C78 . O77 . 108.79(7) yes
C75 . C78 . H782 . 110.3 no
O77 . C78 . H782 . 109.6 no
C75 . C78 . H781 . 109.8 no
O77 . C78 . H781 . 109.9 no
H782 . C78 . H781 . 108.4 no
O74 . C79 . C80 . 109.02(7) yes
O74 . C79 . H791 . 109.6 no
C80 . C79 . H791 . 109.1 no
O74 . C79 . H792 . 108.4 no
C80 . C79 . H792 . 110.4 no
H791 . C79 . H792 . 110.3 no
C79 . C80 . O81 . 108.78(7) yes
C79 . C80 . H801 . 109.6 no
O81 . C80 . H801 . 109.5 no
C79 . C80 . H802 . 109.8 no
O81 . C80 . H802 . 109.3 no
H801 . C80 . H802 . 109.9 no
C80 . O81 . C96 . 111.81(7) yes
O77 . C82 . C83 . 108.79(7) yes
O77 . C82 . H821 . 109.1 no
C83 . C82 . H821 . 110.3 no
O77 . C82 . H822 . 108.8 no
C83 . C82 . H822 . 109.4 no
H821 . C82 . H822 . 110.5 no
K39 . O84 . C87 . 117.7(3) yes
K39 . O84 . C83 . 120.9(3) yes
C87 . O84 . C83 . 112.1(3) yes
O86 . C85 . C96 . 109.03(7) yes
O86 . C85 . H851 . 110.2 no
C96 . C85 . H851 . 109.0 no
O86 . C85 . H852 . 109.7 no
C96 . C85 . H852 . 108.5 no
H851 . C85 . H852 . 110.3 no
C85 . O86 . C89 . 112.3(3) yes
O84 . C87 . C88 . 109.01(7) yes
O84 . C87 . H871 . 110.0 no
C88 . C87 . H871 . 108.1 no
O84 . C87 . H872 . 109.9 no
C88 . C87 . H872 . 108.7 no
H871 . C87 . H872 . 111.1 no
C87 . C88 . O90 . 108.79(7) yes
C87 . C88 . H881 . 111.4 no
O90 . C88 . H881 . 110.0 no
C87 . C88 . H882 . 109.3 no
O90 . C88 . H882 . 109.0 no
H881 . C88 . H882 . 108.4 no
O86 . C89 . C91 . 108.99(7) yes
O86 . C89 . H892 . 109.4 no
C91 . C89 . H892 . 109.6 no
O86 . C89 . H891 . 109.3 no
C91 . C89 . H891 . 109.4 no
H892 . C89 . H891 . 110.1 no
C88 . O90 . C93 . 111.83(7) yes
C89 . C91 . O92 . 108.75(7) yes
C89 . C91 . H912 . 109.8 no
O92 . C91 . H912 . 110.1 no
C89 . C91 . H911 . 109.2 no
O92 . C91 . H911 . 109.3 no
H912 . C91 . H911 . 109.6 no
C91 . O92 . C94 . 111.86(7) yes
O90 . C93 . C95 . 108.79(7) yes
O90 . C93 . H931 . 110.5 no
C95 . C93 . H931 . 109.2 no
O90 . C93 . H932 . 109.6 no
C95 . C93 . H932 . 109.5 no
H931 . C93 . H932 . 109.3 no
C63 . C94 . O92 . 108.74(7) yes
C63 . C94 . H941 . 111.2 no
O92 . C94 . H941 . 110.9 no
C63 . C94 . H942 . 108.2 no
O92 . C94 . H942 . 108.8 no
H941 . C94 . H942 . 109.1 no
C93 . C95 . O62 . 108.99(7) yes
C93 . C95 . H951 . 109.7 no
O62 . C95 . H951 . 109.4 no
C93 . C95 . H952 . 109.8 no
O62 . C95 . H952 . 109.4 no
H951 . C95 . H952 . 109.7 no
C82 . C83 . O84 . 109.01(7) yes
C82 . C83 . H832 . 109.4 no
O84 . C83 . H832 . 109.4 no
C82 . C83 . H831 . 109.9 no
O84 . C83 . H831 . 110.0 no
H832 . C83 . H831 . 109.1 no
C85 . C96 . O81 . 108.82(7) yes
C85 . C96 . H962 . 110.4 no
O81 . C96 . H962 . 109.6 no
C85 . C96 . H961 . 109.1 no
O81 . C96 . H961 . 109.0 no
H962 . C96 . H961 . 109.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C21 . H211 . C25 . 131.26 0.956 2.521 3.232(5) yes
C27 . H273 . C10 . 129.69 0.972 2.593 3.300(5) yes
C64 . H631 . C95 . 124.5(5) 1.058 1.583 2.349(5) yes
C85 . H852 . C3 1_655 129.71(14) 0.993 2.551 3.275(5) yes
C87 . H852 . C3 1_655 164.6(5) 1.171 2.551 3.693(5) yes
C95 . H951 . C95 2_766 136.8(3) 0.978 2.323 3.109(5) yes
C49 . H491 . C28 1_565 162.51(9) 0.990 2.449 3.407(5) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 22/09/14 at 15:31:28
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 163,X'S) H   ( 162,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  21,X'S) H   ( 213,X'S) H   ( 212,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 223,X'S) H   ( 222,X'S) H   ( 221,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 303,X'S) H   ( 302,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 333,X'S) H   ( 332,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  68,X'S) H   ( 682,X'S) H   ( 681,X'S) 
RIDE C   (  70,X'S) H   ( 702,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) H   ( 752,X'S) 
RIDE C   (  76,X'S) H   ( 762,X'S) H   ( 761,X'S) 
RIDE C   (  78,X'S) H   ( 782,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 852,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) H   ( 872,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) H   ( 882,X'S) 
RIDE C   (  89,X'S) H   ( 892,X'S) H   ( 891,X'S) 
RIDE C   (  91,X'S) H   ( 912,X'S) H   ( 911,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) H   ( 942,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) 
RIDE C   (  83,X'S) H   ( 832,X'S) H   ( 831,X'S) 
RIDE C   (  96,X'S) H   ( 962,X'S) H   ( 961,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 22/09/14 at 15:31:28
#
#LIST     16                                                                    
REM 
REM 18-CROWN-6 DISORDER 
REM 
SAME  O(61)  C(63)  C(94)  O(92)  C(91)  C(89)  O(86) AND 
CONT  O(86)  C(85)  C(96)  O(81)  C(80)  C(79)  O(74) AND 
CONT  O(74)  C(76)  C(73)  O(69)  C(68)  C(66)  O(61) AND 
CONT  O(61)  C(66)  C(68)  O(69)  C(73)  C(76)  O(74) AND 
CONT  O(74)  C(79)  C(80)  O(81)  C(96)  C(85)  O(86) AND 
CONT  O(86)  C(89)  C(91)  O(92)  C(94)  C(63)  O(61) AND 
CONT  O(62)  C(95)  C(93)  O(90)  C(88)  C(87)  O(84) AND 
CONT  O(84)  C(83)  C(82)  O(77)  C(78)  C(75)  O(72) AND 
CONT  O(72)  C(71)  C(70)  O(67)  C(65)  C(64)  O(62) AND 
CONT  O(62)  C(64)  C(65)  O(67)  C(70)  C(71)  O(72) AND 
CONT  O(72)  C(75)  C(78)  O(77)  C(82)  C(83)  O(84) AND 
CONT  O(84)  C(87)  C(88)  O(90)  C(93)  C(95)  O(62) 
SIMU 0.01 O(61)  C(63)  C(94)  O(92)  C(91)  C(89)  O(86) AND 
CONT  O(86)  C(85)  C(96)  O(81)  C(80)  C(79)  O(74) AND 
CONT  O(74)  C(76)  C(73)  O(69)  C(68)  C(66)  O(61) AND 
CONT  O(61)  C(66)  C(68)  O(69)  C(73)  C(76)  O(74) AND 
CONT  O(74)  C(79)  C(80)  O(81)  C(96)  C(85)  O(86) AND 
CONT  O(86)  C(89)  C(91)  O(92)  C(94)  C(63)  O(61) AND 
CONT  O(62)  C(95)  C(93)  O(90)  C(88)  C(87)  O(84) AND 
CONT  O(84)  C(83)  C(82)  O(77)  C(78)  C(75)  O(72) AND 
CONT  O(72)  C(71)  C(70)  O(67)  C(65)  C(64)  O(62) AND 
CONT  O(62)  C(64)  C(65)  O(67)  C(70)  C(71)  O(72) AND 
CONT  O(72)  C(75)  C(78)  O(77)  C(82)  C(83)  O(84) AND 
CONT  O(84)  C(87)  C(88)  O(90)  C(93)  C(95)  O(62) 
DELU 0.01 O(61)  C(63)  C(94)  O(92)  C(91)  C(89)  O(86) AND 
CONT  O(86)  C(85)  C(96)  O(81)  C(80)  C(79)  O(74) AND 
CONT  O(74)  C(76)  C(73)  O(69)  C(68)  C(66)  O(61) AND 
CONT  O(61)  C(66)  C(68)  O(69)  C(73)  C(76)  O(74) AND 
CONT  O(74)  C(79)  C(80)  O(81)  C(96)  C(85)  O(86) AND 
CONT  O(86)  C(89)  C(91)  O(92)  C(94)  C(63)  O(61) AND 
CONT  O(62)  C(95)  C(93)  O(90)  C(88)  C(87)  O(84) AND 
CONT  O(84)  C(83)  C(82)  O(77)  C(78)  C(75)  O(72) AND 
CONT  O(72)  C(71)  C(70)  O(67)  C(65)  C(64)  O(62) AND 
CONT  O(62)  C(64)  C(65)  O(67)  C(70)  C(71)  O(72) AND 
CONT  O(72)  C(75)  C(78)  O(77)  C(82)  C(83)  O(84) AND 
CONT  O(84)  C(87)  C(88)  O(90)  C(93)  C(95)  O(62) 
REM 
REM CDCL3 DISORDER 
REM 
SAME  C(42)  CL(46)  CL(43)  CL(40) AND 
CONT  C(42)  CL(43)  CL(40)  CL(46) AND 
CONT  C(42)  CL(40)  CL(46)  CL(43) AND 
CONT  C(42)  CL(41)  CL(45)  CL(44) AND 
CONT  C(42)  CL(45)  CL(44)  CL(41) AND 
CONT  C(42)  CL(44)  CL(41)  CL(45) AND 
CONT  C(49)  CL(47)  CL(52)  CL(51) AND 
CONT  C(49)  CL(52)  CL(51)  CL(47) AND 
CONT  C(49)  CL(51)  CL(47)  CL(52) AND 
CONT  C(49)  CL(50)  CL(48)  CL(53) AND 
CONT  C(49)  CL(48)  CL(53)  CL(50) AND 
CONT  C(49)  CL(53)  CL(50)  CL(48) AND 
CONT  C(56)  CL(55)  CL(58)  CL(60) AND 
CONT  C(56)  CL(58)  CL(60)  CL(55) AND 
CONT  C(56)  CL(60)  CL(55)  CL(58) AND 
CONT  C(56)  CL(55)  CL(58)  CL(60) AND 
CONT  C(56)  CL(54)  CL(57)  CL(59) AND 
CONT  C(56)  CL(57)  CL(59)  CL(54) AND 
CONT  C(56)  CL(59)  CL(54)  CL(57) 
DELU 0.01 C(42)  CL(46)  CL(43)  CL(40) AND 
CONT  C(42)  CL(43)  CL(40)  CL(46) AND 
CONT  C(42)  CL(40)  CL(46)  CL(43) AND 
CONT  C(42)  CL(41)  CL(45)  CL(44) AND 
CONT  C(42)  CL(45)  CL(44)  CL(41) AND 
CONT  C(42)  CL(44)  CL(41)  CL(45) AND 
CONT  C(49)  CL(47)  CL(52)  CL(51) AND 
CONT  C(49)  CL(52)  CL(51)  CL(47) AND 
CONT  C(49)  CL(51)  CL(47)  CL(52) AND 
CONT  C(49)  CL(50)  CL(48)  CL(53) AND 
CONT  C(49)  CL(48)  CL(53)  CL(50) AND 
CONT  C(49)  CL(53)  CL(50)  CL(48) AND 
CONT  C(56)  CL(55)  CL(58)  CL(60) AND 
CONT  C(56)  CL(58)  CL(60)  CL(55) AND 
CONT  C(56)  CL(60)  CL(55)  CL(58) AND 
CONT  C(56)  CL(55)  CL(58)  CL(60) AND 
CONT  C(56)  CL(54)  CL(57)  CL(59) AND 
CONT  C(56)  CL(57)  CL(59)  CL(54) AND 
CONT  C(56)  CL(59)  CL(54)  CL(57) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIa-F
_database_code_depnum_ccdc_archive 'CCDC 1063452'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_date             2014-09-22
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '298RTRT14 in P 32'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   12.32960(10)
_cell_length_b                   12.32960(10)
_cell_length_c                   24.7600(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3259.71(5)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32 '
_symmetry_space_group_name_Hall  'P 32 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+2/3
-x+y,-x,z+1/3

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 0.0181 0.0091 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'
Fe -1.1336 3.1974 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'
B 0.0090 0.0039 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'
F 0.0727 0.0534 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'
N 0.0311 0.0180 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'


_cell_formula_units_Z            3

# Given Formula = C53.33 H53.33 B1.33 F1.33 Fe1.33 N1.33 
# Dc =      1.26 Fooo =   1248.00 Mu =     39.68 M =    827.23
# Found Formula = C50 H69 B1 F1 Fe1 N1 
# Dc =      1.18 FOOO =   1248.00 Mu =     30.60 M =    769.76

_chemical_formula_sum            'C50 H69 B1 F1 Fe1 N1'
_chemical_formula_moiety         'C50 H69 B1 F1 Fe1 N1'
_chemical_compound_source        .
_chemical_formula_weight         769.76


_cell_measurement_reflns_used    6732
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    3.060

# Sheldrick geometric approximatio 0.53 0.63 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.63
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            6661
_reflns_number_total             6661
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 6661 
# Number of reflections with Friedels Law is 4490 
# Theoretical number of reflections is about 4542 


_diffrn_reflns_theta_min         4.140
_diffrn_reflns_theta_max         76.080
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        73.797
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -15
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              -30
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   2.07
_oxford_diffrn_Wilson_scale      0.04

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     277
_refine_ls_number_parameters     533
_oxford_refine_ls_R_factor_ref   0.0354
_refine_ls_wR_factor_ref         0.0920
_refine_ls_goodness_of_fit_ref   0.9938
_refine_ls_shift/su_max          0.0038260
_refine_ls_shift/su_mean         0.0001956


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6637
_refine_ls_R_factor_all          0.0354
_refine_ls_wR_factor_all         0.0926

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6450
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_gt          0.0885

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 0.89P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
_atom_site_attached_hydrogens
Fe1 Fe 0.99324(3) 0.86626(3) 0.60922(3) 0.0232 1.0000 Uani . . . . . .
C2 C 0.8630(2) 0.7127(2) 0.56639(9) 0.0252 1.0000 Uani . . . . . .
C3 C 0.8318(2) 0.8100(2) 0.56415(9) 0.0243 1.0000 Uani . . . . . .
C4 C 0.8180(2) 0.8382(2) 0.61970(10) 0.0272 1.0000 Uani . . . . . .
C5 C 0.8394(2) 0.7592(2) 0.65442(10) 0.0307 1.0000 Uani . . . . . .
C6 C 0.8666(2) 0.6810(2) 0.62172(10) 0.0284 1.0000 Uani . . . . . .
C7 C 0.8225(2) 0.8799(2) 0.51713(9) 0.0241 1.0000 Uani . . . . . .
C8 C 0.78160(19) 0.8302(2) 0.46415(9) 0.0224 1.0000 Uani . . . . . .
C9 C 0.7819(2) 0.9155(2) 0.42623(10) 0.0256 1.0000 Uani . . . . . .
C10 C 0.8172(2) 1.0392(2) 0.43747(11) 0.0293 1.0000 Uani . . . . . .
C11 C 0.8547(2) 1.0842(2) 0.48917(11) 0.0326 1.0000 Uani . . . . . .
C12 C 0.8583(2) 1.0054(2) 0.52760(11) 0.0306 1.0000 Uani . . . . . .
C15 C 0.6391(2) 0.6536(2) 0.38864(9) 0.0236 1.0000 Uani . . . . . .
C16 C 0.6836(2) 0.6482(2) 0.33627(9) 0.0265 1.0000 Uani . . . . . .
C17 C 0.8181(2) 0.6873(3) 0.32413(10) 0.0340 1.0000 Uani . . . . . .
C18 C 0.6032(3) 0.6086(2) 0.29165(10) 0.0321 1.0000 Uani . . . . . .
C19 C 0.4785(3) 0.5733(2) 0.29541(10) 0.0333 1.0000 Uani . . . . . .
C20 C 0.4352(2) 0.5862(2) 0.34549(10) 0.0304 1.0000 Uani . . . . . .
C21 C 0.5141(2) 0.6286(2) 0.39093(9) 0.0259 1.0000 Uani . . . . . .
C22 C 0.4576(2) 0.6490(3) 0.44186(10) 0.0316 1.0000 Uani . . . . . .
C23 C 0.3937(3) 0.5252(3) 0.24649(12) 0.0455 1.0000 Uani . . . . . .
C24 C 0.8208(2) 0.6267(2) 0.43976(9) 0.0240 1.0000 Uani . . . . . .
C25 C 0.9531(2) 0.6976(2) 0.43650(9) 0.0277 1.0000 Uani . . . . . .
C26 C 1.0253(2) 0.6392(3) 0.43250(10) 0.0339 1.0000 Uani . . . . . .
C27 C 0.9724(3) 0.5110(3) 0.43090(11) 0.0393 1.0000 Uani . . . . . .
C28 C 0.8429(3) 0.4398(3) 0.43359(10) 0.0349 1.0000 Uani . . . . . .
C29 C 0.7678(2) 0.4945(2) 0.43703(9) 0.0286 1.0000 Uani . . . . . .
C30 C 0.6274(2) 0.4040(2) 0.43659(11) 0.0343 1.0000 Uani . . . . . .
C31 C 1.0512(4) 0.4491(4) 0.42590(16) 0.0577 1.0000 Uani . . . . . .
C32 C 1.0254(2) 0.8396(2) 0.43660(11) 0.0325 1.0000 Uani . . . . . .
C33 C 1.1370(2) 1.0143(2) 0.56992(11) 0.0334 1.0000 Uani . . . . . .
C34 C 1.1681(2) 0.9195(3) 0.57984(12) 0.0362 1.0000 Uani . . . . . .
C35 C 1.1634(2) 0.8992(3) 0.63665(12) 0.0382 1.0000 Uani . . . . . .
C36 C 1.1299(2) 0.9821(3) 0.66195(11) 0.0378 1.0000 Uani . . . . . .
C37 C 1.1135(2) 1.0529(2) 0.62098(11) 0.0359 1.0000 Uani . . . . . .
C39 C 0.5333(2) 0.9625(3) 0.35173(9) 0.0339 1.0000 Uani D . . . . .
C40 C 0.4570(3) 1.0012(3) 0.38646(9) 0.0455 1.0000 Uani D . . . . .
C43 C 0.5786(2) 1.1263(2) 0.28165(10) 0.0305 1.0000 Uani . . . . . .
C44 C 0.7103(3) 1.2188(3) 0.30076(11) 0.0429 1.0000 Uani D . . . . .
C45 C 0.7308(7) 1.3528(4) 0.29355(14) 0.0439 0.640(8) Uani D . P 1 1 .
C46 C 0.7553(18) 1.3581(5) 0.2916(3) 0.0651 0.360(8) Uani D . P 1 2 .
C47 C 0.7261(4) 1.3907(3) 0.23607(14) 0.0620 1.0000 Uani D . . . . .
C48 C 0.3997(2) 0.9173(2) 0.26915(10) 0.0276 1.0000 Uani D . . . . .
C49 C 0.3166(4) 0.7826(3) 0.28776(14) 0.0362 0.640(8) Uani D . P 1 1 .
C50 C 0.3480(4) 0.7799(4) 0.2598(3) 0.0357 0.360(8) Uani D . P 1 2 .
C51 C 0.2050(3) 0.7128(3) 0.24996(11) 0.0490 1.0000 Uani D . . . . .
C52 C 0.1003(4) 0.5990(6) 0.2774(2) 0.0610 0.640(8) Uani D . P 1 1 .
C53 C 0.1362(7) 0.6687(11) 0.3008(3) 0.0651 0.360(8) Uani D . P 1 2 .
C54 C 0.6160(3) 0.9479(3) 0.26424(11) 0.0363 1.0000 Uani . . . . . .
C55 C 0.6461(2) 0.9885(3) 0.20528(11) 0.0364 1.0000 Uani . . . . . .
C56 C 0.6817(3) 0.9023(3) 0.17559(13) 0.0452 1.0000 Uani . . . . . .
C57 C 0.7243(4) 0.9470(4) 0.11831(15) 0.0619 1.0000 Uani . . . . . .
C410 C 0.4709(12) 0.9811(12) 0.4453(2) 0.0473 0.495(8) Uani D . P 1 2 .
C411 C 0.4827(11) 0.9946(16) 0.4461(2) 0.0658 0.505(8) Uani D . P 1 1 .
C420 C 0.3855(8) 1.0012(14) 0.4807(3) 0.0869 0.505(8) Uani D . P 1 1 .
C421 C 0.4097(8) 1.0383(8) 0.4808(2) 0.0600 0.495(8) Uani D . P 1 2 .
B13 B 0.7234(2) 0.6825(2) 0.44524(10) 0.0224 1.0000 Uani . . . . . .
F14 F 0.63755(12) 0.60832(12) 0.48900(6) 0.0242 1.0000 Uani . . . . . .
N38 N 0.53242(18) 0.98884(19) 0.29175(8) 0.0266 1.0000 Uani . . . . . .
H21 H 0.8815 0.6754 0.5350 0.0333 1.0000 Uiso R . . . . .
H41 H 0.7937 0.8990 0.6311 0.0381 1.0000 Uiso R . . . . .
H51 H 0.8376 0.7590 0.6941 0.0396 1.0000 Uiso R . . . . .
H61 H 0.8868 0.6173 0.6345 0.0386 1.0000 Uiso R . . . . .
H91 H 0.7564 0.8871 0.3905 0.0360 1.0000 Uiso R . . . . .
H101 H 0.8157 1.0924 0.4103 0.0362 1.0000 Uiso R . . . . .
H111 H 0.8763 1.1672 0.4979 0.0405 1.0000 Uiso R . . . . .
H121 H 0.8867 1.0361 0.5625 0.0395 1.0000 Uiso R . . . . .
H171 H 0.8310 0.6967 0.2858 0.0550 1.0000 Uiso R . . . . .
H172 H 0.8714 0.7665 0.3426 0.0551 1.0000 Uiso R . . . . .
H173 H 0.8346 0.6226 0.3374 0.0549 1.0000 Uiso R . . . . .
H181 H 0.6364 0.6066 0.2582 0.0380 1.0000 Uiso R . . . . .
H201 H 0.3512 0.5679 0.3494 0.0383 1.0000 Uiso R . . . . .
H221 H 0.3879 0.6603 0.4323 0.0522 1.0000 Uiso R . . . . .
H222 H 0.5214 0.7234 0.4605 0.0521 1.0000 Uiso R . . . . .
H223 H 0.4290 0.5765 0.4648 0.0522 1.0000 Uiso R . . . . .
H231 H 0.3234 0.5384 0.2510 0.0740 1.0000 Uiso R . . . . .
H232 H 0.4378 0.5670 0.2142 0.0741 1.0000 Uiso R . . . . .
H233 H 0.3624 0.4362 0.2429 0.0741 1.0000 Uiso R . . . . .
H261 H 1.1131 0.6897 0.4310 0.0412 1.0000 Uiso R . . . . .
H281 H 0.8045 0.3519 0.4336 0.0454 1.0000 Uiso R . . . . .
H301 H 0.6111 0.3229 0.4248 0.0561 1.0000 Uiso R . . . . .
H302 H 0.5925 0.3959 0.4719 0.0563 1.0000 Uiso R . . . . .
H303 H 0.5872 0.4334 0.4119 0.0562 1.0000 Uiso R . . . . .
H311 H 1.0218 0.3929 0.3952 0.0893 1.0000 Uiso R . . . . .
H312 H 1.0455 0.4022 0.4581 0.0892 1.0000 Uiso R . . . . .
H313 H 1.1375 0.5120 0.4201 0.0890 1.0000 Uiso R . . . . .
H321 H 1.1118 0.8695 0.4286 0.0531 1.0000 Uiso R . . . . .
H322 H 1.0200 0.8708 0.4715 0.0530 1.0000 Uiso R . . . . .
H323 H 0.9893 0.8694 0.4099 0.0531 1.0000 Uiso R . . . . .
H331 H 1.1308 1.0471 0.5343 0.0432 1.0000 Uiso R . . . . .
H341 H 1.1845 0.8729 0.5523 0.0462 1.0000 Uiso R . . . . .
H351 H 1.1803 0.8384 0.6554 0.0482 1.0000 Uiso R . . . . .
H361 H 1.1176 0.9891 0.7007 0.0463 1.0000 Uiso R . . . . .
H371 H 1.0866 1.1151 0.6258 0.0502 1.0000 Uiso R . . . . .
H391 H 0.6202 1.0090 0.3642 0.0469 1.0000 Uiso R . . . . .
H392 H 0.5002 0.8720 0.3561 0.0474 1.0000 Uiso R . . . . .
H401 H 0.4768 1.0856 0.3770 0.0582 0.505(8) Uiso R . P 1 1 .
H402 H 0.3685 0.9425 0.3801 0.0582 0.505(8) Uiso R . P 1 1 .
H403 H 0.4848 1.0892 0.3803 0.0582 0.495(8) Uiso R . P 1 2 .
H404 H 0.3690 0.9497 0.3767 0.0582 0.495(8) Uiso R . P 1 2 .
H431 H 0.5207 1.1479 0.2993 0.0408 1.0000 Uiso R . . . . .
H432 H 0.5763 1.1369 0.2429 0.0414 1.0000 Uiso R . . . . .
H441 H 0.7207 1.2046 0.3389 0.0593 0.640(8) Uiso R . P 1 1 .
H442 H 0.7710 1.2097 0.2787 0.0591 0.640(8) Uiso R . P 1 1 .
H443 H 0.7150 1.2070 0.3395 0.0592 0.360(8) Uiso R . P 1 2 .
H444 H 0.7680 1.2001 0.2816 0.0591 0.360(8) Uiso R . P 1 2 .
H451 H 0.8125 1.4127 0.3086 0.0652 0.640(8) Uiso R . P 1 1 .
H452 H 0.6649 1.3573 0.3140 0.0650 0.640(8) Uiso R . P 1 1 .
H461 H 0.8458 1.4060 0.2965 0.0720 0.360(8) Uiso R . P 1 2 .
H462 H 0.7142 1.3831 0.3184 0.0721 0.360(8) Uiso R . P 1 2 .
H471 H 0.7678 1.4809 0.2334 0.0950 0.360(8) Uiso R . P 1 2 .
H472 H 0.7569 1.3611 0.2079 0.0951 0.360(8) Uiso . . P 1 2 .
H473 H 0.6374 1.3588 0.2320 0.0950 0.360(8) Uiso . . P 1 2 .
H474 H 0.7381 1.4746 0.2375 0.0950 0.640(8) Uiso R . P 1 1 .
H475 H 0.7928 1.3908 0.2155 0.0952 0.640(8) Uiso R . P 1 1 .
H476 H 0.6459 1.3330 0.2205 0.0950 0.640(8) Uiso R . P 1 1 .
H491 H 0.3669 0.7412 0.2872 0.0491 0.640(8) Uiso R . P 1 1 .
H492 H 0.2870 0.7817 0.3244 0.0494 0.640(8) Uiso R . P 1 1 .
H501 H 0.3660 0.7430 0.2908 0.0510 0.360(8) Uiso R . P 1 2 .
H502 H 0.3892 0.7698 0.2283 0.0510 0.360(8) Uiso R . P 1 2 .
H511 H 0.2303 0.6855 0.2177 0.0622 0.640(8) Uiso R . P 1 1 .
H512 H 0.1747 0.7695 0.2399 0.0621 0.640(8) Uiso R . P 1 1 .
H513 H 0.1830 0.7701 0.2328 0.0621 0.360(8) Uiso R . P 1 2 .
H514 H 0.1824 0.6410 0.2265 0.0621 0.360(8) Uiso R . P 1 2 .
H521 H 0.0474 0.5399 0.2506 0.0991 0.640(8) Uiso R . P 1 1 .
H522 H 0.1326 0.5578 0.3000 0.0991 0.640(8) Uiso R . P 1 1 .
H523 H 0.0494 0.6229 0.2985 0.0993 0.640(8) Uiso R . P 1 1 .
H531 H 0.1462 0.6013 0.3152 0.0891 0.360(8) Uiso R . P 1 2 .
H532 H 0.1671 0.7368 0.3267 0.0890 0.360(8) Uiso R . P 1 2 .
H533 H 0.0486 0.6389 0.2934 0.0892 0.360(8) Uiso R . P 1 2 .
H541 H 0.6956 0.9859 0.2838 0.0473 1.0000 Uiso R . . . . .
H542 H 0.5741 0.8563 0.2663 0.0469 1.0000 Uiso R . . . . .
H551 H 0.7149 1.0747 0.2038 0.0472 1.0000 Uiso R . . . . .
H552 H 0.5732 0.9849 0.1882 0.0471 1.0000 Uiso R . . . . .
H561 H 0.7491 0.9001 0.1955 0.0592 1.0000 Uiso R . . . . .
H562 H 0.6093 0.8186 0.1742 0.0591 1.0000 Uiso R . . . . .
H571 H 0.6625 0.9616 0.1012 0.1001 1.0000 Uiso R . . . . .
H572 H 0.8051 1.0241 0.1197 0.0999 1.0000 Uiso R . . . . .
H573 H 0.7322 0.8832 0.0992 0.1002 1.0000 Uiso R . . . . .
H4101 H 0.5595 1.0213 0.4542 0.0700 0.495(8) Uiso R . P 1 2 .
H4102 H 0.4304 0.8917 0.4529 0.0700 0.495(8) Uiso R . P 1 2 .
H4111 H 0.5640 1.0661 0.4550 0.0750 0.505(8) Uiso R . P 1 1 .
H4112 H 0.4837 0.9175 0.4535 0.0752 0.505(8) Uiso R . P 1 1 .
H4201 H 0.4066 1.0008 0.5182 0.1091 0.505(8) Uiso R . P 1 1 .
H4202 H 0.3820 1.0762 0.4723 0.1090 0.505(8) Uiso R . P 1 1 .
H4203 H 0.3062 0.9272 0.4727 0.1091 0.505(8) Uiso R . P 1 1 .
H4211 H 0.4053 1.0106 0.5176 0.0952 0.495(8) Uiso R . P 1 2 .
H4212 H 0.4594 1.1286 0.4794 0.0951 0.495(8) Uiso R . P 1 2 .
H4213 H 0.3266 1.0119 0.4671 0.0951 0.495(8) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          5.81(9)
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 . C2 . 2.061(2) yes
Fe1 . C3 . 2.075(2) yes
Fe1 . C4 . 2.027(2) yes
Fe1 . C5 . 2.022(2) yes
Fe1 . C6 . 2.045(2) yes
Fe1 . C33 . 2.046(2) yes
Fe1 . C34 . 2.048(3) yes
Fe1 . C35 . 2.043(3) yes
Fe1 . C36 . 2.044(2) yes
Fe1 . C37 . 2.041(2) yes
C2 . C3 . 1.432(3) yes
C2 . C6 . 1.432(3) yes
C2 . H21 . 0.986 no
C3 . C4 . 1.449(3) yes
C3 . C7 . 1.487(3) yes
C4 . C5 . 1.420(4) yes
C4 . H41 . 0.978 no
C5 . C6 . 1.421(4) yes
C5 . H51 . 0.983 no
C6 . H61 . 0.987 no
C7 . C8 . 1.429(3) yes
C7 . C12 . 1.404(3) yes
C8 . C9 . 1.408(3) yes
C8 . B13 . 1.656(3) yes
C9 . C10 . 1.388(3) yes
C9 . H91 . 0.945 no
C10 . C11 . 1.380(4) yes
C10 . H101 . 0.947 no
C11 . C12 . 1.377(4) yes
C11 . H111 . 0.945 no
C12 . H121 . 0.939 no
C15 . C16 . 1.422(3) yes
C15 . C21 . 1.414(3) yes
C15 . B13 . 1.674(3) yes
C16 . C17 . 1.508(3) yes
C16 . C18 . 1.399(3) yes
C17 . H171 . 0.961 no
C17 . H172 . 0.976 no
C17 . H173 . 0.973 no
C18 . C19 . 1.375(4) yes
C18 . H181 . 0.929 no
C19 . C20 . 1.390(4) yes
C19 . C23 . 1.514(3) yes
C20 . C21 . 1.406(3) yes
C20 . H201 . 0.948 no
C21 . C22 . 1.521(3) yes
C22 . H221 . 0.966 no
C22 . H222 . 0.975 no
C22 . H223 . 0.965 no
C23 . H231 . 0.965 no
C23 . H232 . 0.959 no
C23 . H233 . 0.968 no
C24 . C25 . 1.416(3) yes
C24 . C29 . 1.422(3) yes
C24 . B13 . 1.661(3) yes
C25 . C26 . 1.400(3) yes
C25 . C32 . 1.516(3) yes
C26 . C27 . 1.377(4) yes
C26 . H261 . 0.941 no
C27 . C28 . 1.386(4) yes
C27 . C31 . 1.511(4) yes
C28 . C29 . 1.395(4) yes
C28 . H281 . 0.940 no
C29 . C30 . 1.520(4) yes
C30 . H301 . 0.961 no
C30 . H302 . 0.958 no
C30 . H303 . 0.964 no
C31 . H311 . 0.968 no
C31 . H312 . 0.966 no
C31 . H313 . 0.964 no
C32 . H321 . 0.957 no
C32 . H322 . 0.961 no
C32 . H323 . 0.966 no
C33 . C34 . 1.421(4) yes
C33 . C37 . 1.430(4) yes
C33 . H331 . 0.990 no
C34 . C35 . 1.425(4) yes
C34 . H341 . 0.977 no
C35 . C36 . 1.425(4) yes
C35 . H351 . 0.989 no
C36 . C37 . 1.417(4) yes
C36 . H361 . 0.983 no
C37 . H371 . 0.983 no
C39 . C40 . 1.517(3) yes
C39 . N38 . 1.522(3) yes
C39 . H391 . 0.979 no
C39 . H392 . 0.983 no
C40 . C411 . 1.520(6) yes
C40 . H401 . 0.973 no
C40 . H402 . 0.975 no
C40 . C410 . 1.503(5) yes
C40 . H403 . 0.973 no
C40 . H404 . 0.976 no
C43 . C44 . 1.520(3) yes
C43 . N38 . 1.515(3) yes
C43 . H431 . 0.981 no
C43 . H432 . 0.970 no
C44 . C45 . 1.552(4) yes
C44 . H441 . 0.981 no
C44 . H442 . 0.975 no
C44 . C46 . 1.536(5) yes
C44 . H443 . 0.977 no
C44 . H444 . 0.973 no
C45 . C47 . 1.508(5) yes
C45 . H451 . 0.977 no
C45 . H452 . 0.981 no
C46 . C47 . 1.524(5) yes
C46 . H461 . 0.975 no
C46 . H462 . 0.975 no
C47 . H474 . 0.970 no
C47 . H475 . 0.966 no
C47 . H476 . 0.964 no
C47 . H471 . 0.966 no
C47 . H472 . 0.949 no
C47 . H473 . 0.965 no
C48 . C49 . 1.522(4) yes
C48 . N38 . 1.525(3) yes
C48 . C50 . 1.500(4) yes
C48 . N38 . 1.525(3) yes
C49 . C51 . 1.525(4) yes
C49 . H491 . 0.982 no
C49 . H492 . 0.976 no
C50 . C51 . 1.548(4) yes
C50 . H501 . 0.973 no
C50 . H502 . 0.971 no
C51 . C52 . 1.512(5) yes
C51 . H511 . 0.977 no
C51 . H512 . 0.975 no
C51 . C53 . 1.463(6) yes
C51 . H513 . 0.972 no
C51 . H514 . 0.976 no
C52 . H521 . 0.959 no
C52 . H522 . 0.966 no
C52 . H523 . 0.969 no
C53 . H531 . 0.967 no
C53 . H532 . 0.969 no
C53 . H533 . 0.970 no
C54 . C55 . 1.528(4) yes
C54 . N38 . 1.516(3) yes
C54 . H541 . 0.979 no
C54 . H542 . 0.981 no
C55 . C56 . 1.527(4) yes
C55 . H551 . 0.974 no
C55 . H552 . 0.974 no
C56 . C57 . 1.517(5) yes
C56 . H561 . 0.977 no
C56 . H562 . 0.971 no
C57 . H571 . 0.964 no
C57 . H572 . 0.975 no
C57 . H573 . 0.963 no
C410 . C421 . 1.539(6) yes
C410 . H4101 . 0.973 no
C410 . H4102 . 0.974 no
C411 . C420 . 1.508(6) yes
C411 . H4111 . 0.973 no
C411 . H4112 . 0.975 no
C420 . H4201 . 0.966 no
C420 . H4202 . 0.970 no
C420 . H4203 . 0.966 no
C421 . H4211 . 0.966 no
C421 . H4212 . 0.966 no
C421 . H4213 . 0.968 no
B13 . F14 . 1.471(3) yes
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
C2 . Fe1 . C3 . 40.50(9) yes
C2 . Fe1 . C4 . 68.54(9) yes
C3 . Fe1 . C4 . 41.36(9) yes
C2 . Fe1 . C5 . 68.85(9) yes
C3 . Fe1 . C5 . 69.50(9) yes
C4 . Fe1 . C5 . 41.05(10) yes
C2 . Fe1 . C6 . 40.81(9) yes
C3 . Fe1 . C6 . 68.86(9) yes
C4 . Fe1 . C6 . 68.69(10) yes
C5 . Fe1 . C6 . 40.90(10) yes
C2 . Fe1 . C33 . 120.29(10) yes
C3 . Fe1 . C33 . 107.49(10) yes
C4 . Fe1 . C33 . 125.97(11) yes
C5 . Fe1 . C33 . 163.18(11) yes
C6 . Fe1 . C33 . 154.87(11) yes
C2 . Fe1 . C34 . 108.90(10) yes
C3 . Fe1 . C34 . 126.59(10) yes
C4 . Fe1 . C34 . 164.11(11) yes
C5 . Fe1 . C34 . 154.10(11) yes
C6 . Fe1 . C34 . 120.36(11) yes
C2 . Fe1 . C35 . 127.21(11) yes
C3 . Fe1 . C35 . 164.34(11) yes
C4 . Fe1 . C35 . 153.17(11) yes
C5 . Fe1 . C35 . 118.71(11) yes
C6 . Fe1 . C35 . 107.83(10) yes
C2 . Fe1 . C36 . 164.21(11) yes
C3 . Fe1 . C36 . 153.47(11) yes
C4 . Fe1 . C36 . 118.27(11) yes
C5 . Fe1 . C36 . 106.21(10) yes
C6 . Fe1 . C36 . 125.88(10) yes
C2 . Fe1 . C37 . 154.43(10) yes
C3 . Fe1 . C37 . 119.21(10) yes
C4 . Fe1 . C37 . 106.61(11) yes
C5 . Fe1 . C37 . 124.94(11) yes
C6 . Fe1 . C37 . 162.92(10) yes
C33 . Fe1 . C34 . 40.64(11) yes
C33 . Fe1 . C35 . 68.62(11) yes
C34 . Fe1 . C35 . 40.77(11) yes
C33 . Fe1 . C36 . 68.68(11) yes
C34 . Fe1 . C36 . 68.59(11) yes
C35 . Fe1 . C36 . 40.81(12) yes
C33 . Fe1 . C37 . 40.97(11) yes
C34 . Fe1 . C37 . 68.54(12) yes
C35 . Fe1 . C37 . 68.51(11) yes
C36 . Fe1 . C37 . 40.59(11) yes
Fe1 . C2 . C3 . 70.29(12) yes
Fe1 . C2 . C6 . 69.01(13) yes
C3 . C2 . C6 . 108.9(2) yes
Fe1 . C2 . H21 . 125.3 no
C3 . C2 . H21 . 125.6 no
C6 . C2 . H21 . 125.4 no
C2 . C3 . Fe1 . 69.21(12) yes
C2 . C3 . C4 . 106.1(2) yes
Fe1 . C3 . C4 . 67.53(13) yes
C2 . C3 . C7 . 130.3(2) yes
Fe1 . C3 . C7 . 124.54(15) yes
C4 . C3 . C7 . 123.5(2) yes
C3 . C4 . Fe1 . 71.11(13) yes
C3 . C4 . C5 . 109.0(2) yes
Fe1 . C4 . C5 . 69.29(13) yes
C3 . C4 . H41 . 125.2 no
Fe1 . C4 . H41 . 128.0 no
C5 . C4 . H41 . 125.8 no
C4 . C5 . Fe1 . 69.66(13) yes
C4 . C5 . C6 . 108.0(2) yes
Fe1 . C5 . C6 . 70.43(13) yes
C4 . C5 . H51 . 126.5 no
Fe1 . C5 . H51 . 124.6 no
C6 . C5 . H51 . 125.5 no
C2 . C6 . C5 . 108.0(2) yes
C2 . C6 . Fe1 . 70.18(13) yes
C5 . C6 . Fe1 . 68.67(13) yes
C2 . C6 . H61 . 125.4 no
C5 . C6 . H61 . 126.6 no
Fe1 . C6 . H61 . 125.6 no
C3 . C7 . C8 . 125.7(2) yes
C3 . C7 . C12 . 114.9(2) yes
C8 . C7 . C12 . 119.4(2) yes
C7 . C8 . C9 . 115.0(2) yes
C7 . C8 . B13 . 126.66(19) yes
C9 . C8 . B13 . 118.06(19) yes
C8 . C9 . C10 . 124.7(2) yes
C8 . C9 . H91 . 118.1 no
C10 . C9 . H91 . 117.3 no
C9 . C10 . C11 . 119.1(2) yes
C9 . C10 . H101 . 121.0 no
C11 . C10 . H101 . 120.0 no
C10 . C11 . C12 . 118.7(2) yes
C10 . C11 . H111 . 120.3 no
C12 . C11 . H111 . 121.0 no
C7 . C12 . C11 . 123.1(2) yes
C7 . C12 . H121 . 117.6 no
C11 . C12 . H121 . 119.3 no
C16 . C15 . C21 . 115.5(2) yes
C16 . C15 . B13 . 124.1(2) yes
C21 . C15 . B13 . 120.43(19) yes
C15 . C16 . C17 . 123.7(2) yes
C15 . C16 . C18 . 120.9(2) yes
C17 . C16 . C18 . 115.3(2) yes
C16 . C17 . H171 . 109.0 no
C16 . C17 . H172 . 108.0 no
H171 . C17 . H172 . 110.8 no
C16 . C17 . H173 . 108.5 no
H171 . C17 . H173 . 110.1 no
H172 . C17 . H173 . 110.4 no
C16 . C18 . C19 . 122.8(2) yes
C16 . C18 . H181 . 117.9 no
C19 . C18 . H181 . 119.3 no
C18 . C19 . C20 . 117.2(2) yes
C18 . C19 . C23 . 120.9(3) yes
C20 . C19 . C23 . 121.9(3) yes
C19 . C20 . C21 . 121.5(2) yes
C19 . C20 . H201 . 119.9 no
C21 . C20 . H201 . 118.5 no
C15 . C21 . C20 . 121.7(2) yes
C15 . C21 . C22 . 122.5(2) yes
C20 . C21 . C22 . 115.9(2) yes
C21 . C22 . H221 . 109.5 no
C21 . C22 . H222 . 109.1 no
H221 . C22 . H222 . 109.8 no
C21 . C22 . H223 . 108.6 no
H221 . C22 . H223 . 109.8 no
H222 . C22 . H223 . 110.0 no
C19 . C23 . H231 . 110.1 no
C19 . C23 . H232 . 111.2 no
H231 . C23 . H232 . 108.7 no
C19 . C23 . H233 . 108.9 no
H231 . C23 . H233 . 108.7 no
H232 . C23 . H233 . 109.3 no
C25 . C24 . C29 . 115.6(2) yes
C25 . C24 . B13 . 126.6(2) yes
C29 . C24 . B13 . 117.8(2) yes
C24 . C25 . C26 . 121.2(2) yes
C24 . C25 . C32 . 122.9(2) yes
C26 . C25 . C32 . 115.8(2) yes
C25 . C26 . C27 . 122.3(2) yes
C25 . C26 . H261 . 118.6 no
C27 . C26 . H261 . 119.1 no
C26 . C27 . C28 . 117.5(2) yes
C26 . C27 . C31 . 121.8(3) yes
C28 . C27 . C31 . 120.7(3) yes
C27 . C28 . C29 . 121.9(3) yes
C27 . C28 . H281 . 119.2 no
C29 . C28 . H281 . 118.9 no
C24 . C29 . C28 . 121.5(2) yes
C24 . C29 . C30 . 122.9(2) yes
C28 . C29 . C30 . 115.6(2) yes
C29 . C30 . H301 . 109.5 no
C29 . C30 . H302 . 110.9 no
H301 . C30 . H302 . 108.7 no
C29 . C30 . H303 . 109.8 no
H301 . C30 . H303 . 108.6 no
H302 . C30 . H303 . 109.2 no
C27 . C31 . H311 . 108.7 no
C27 . C31 . H312 . 111.2 no
H311 . C31 . H312 . 109.3 no
C27 . C31 . H313 . 109.6 no
H311 . C31 . H313 . 109.0 no
H312 . C31 . H313 . 109.0 no
C25 . C32 . H321 . 110.1 no
C25 . C32 . H322 . 110.2 no
H321 . C32 . H322 . 108.5 no
C25 . C32 . H323 . 108.8 no
H321 . C32 . H323 . 110.3 no
H322 . C32 . H323 . 108.9 no
Fe1 . C33 . C34 . 69.75(14) yes
Fe1 . C33 . C37 . 69.34(14) yes
C34 . C33 . C37 . 107.7(2) yes
Fe1 . C33 . H331 . 125.4 no
C34 . C33 . H331 . 126.7 no
C37 . C33 . H331 . 125.6 no
C33 . C34 . Fe1 . 69.61(14) yes
C33 . C34 . C35 . 108.1(3) yes
Fe1 . C34 . C35 . 69.45(15) yes
C33 . C34 . H341 . 125.7 no
Fe1 . C34 . H341 . 123.7 no
C35 . C34 . H341 . 126.0 no
C34 . C35 . Fe1 . 69.78(15) yes
C34 . C35 . C36 . 108.0(2) yes
Fe1 . C35 . C36 . 69.62(15) yes
C34 . C35 . H351 . 126.3 no
Fe1 . C35 . H351 . 126.2 no
C36 . C35 . H351 . 125.7 no
C35 . C36 . Fe1 . 69.57(14) yes
C35 . C36 . C37 . 108.0(2) yes
Fe1 . C36 . C37 . 69.60(14) yes
C35 . C36 . H361 . 127.3 no
Fe1 . C36 . H361 . 125.2 no
C37 . C36 . H361 . 124.7 no
C33 . C37 . C36 . 108.2(2) yes
C33 . C37 . Fe1 . 69.69(14) yes
C36 . C37 . Fe1 . 69.81(14) yes
C33 . C37 . H371 . 124.8 no
C36 . C37 . H371 . 126.9 no
Fe1 . C37 . H371 . 123.9 no
C40 . C39 . N38 . 114.46(17) yes
C40 . C39 . H391 . 107.8 no
N38 . C39 . H391 . 107.8 no
C40 . C39 . H392 . 108.8 no
N38 . C39 . H392 . 107.9 no
H391 . C39 . H392 . 110.0 no
C39 . C40 . C411 . 110.82(7) yes
C39 . C40 . H401 . 109.7 no
C411 . C40 . H401 . 110.1 no
C39 . C40 . H402 . 108.4 no
C411 . C40 . H402 . 107.6 no
H401 . C40 . H402 . 110.1 no
C39 . C40 . C410 . 111.03(7) yes
C39 . C40 . H403 . 109.5 no
C410 . C40 . H403 . 109.3 no
C39 . C40 . H404 . 108.6 no
C410 . C40 . H404 . 108.4 no
H403 . C40 . H404 . 110.0 no
C44 . C43 . N38 . 116.8(2) yes
C44 . C43 . H431 . 108.0 no
N38 . C43 . H431 . 108.2 no
C44 . C43 . H432 . 107.4 no
N38 . C43 . H432 . 107.1 no
H431 . C43 . H432 . 109.3 no
C43 . C44 . C45 . 107.8(3) yes
C43 . C44 . H441 . 110.6 no
C45 . C44 . H441 . 109.5 no
C43 . C44 . H442 . 109.5 no
C45 . C44 . H442 . 109.4 no
H441 . C44 . H442 . 110.1 no
C43 . C44 . C46 . 116.4(6) yes
C43 . C44 . H443 . 108.3 no
C46 . C44 . H443 . 107.3 no
C43 . C44 . H444 . 107.7 no
C46 . C44 . H444 . 107.1 no
H443 . C44 . H444 . 109.9 no
C44 . C45 . C47 . 115.31(7) yes
C44 . C45 . H451 . 108.6 no
C47 . C45 . H451 . 108.0 no
C44 . C45 . H452 . 107.6 no
C47 . C45 . H452 . 107.9 no
H451 . C45 . H452 . 109.3 no
C44 . C46 . C47 . 115.34(7) yes
C44 . C46 . H461 . 108.8 no
C47 . C46 . H461 . 107.6 no
C44 . C46 . H462 . 107.4 no
C47 . C46 . H462 . 107.7 no
H461 . C46 . H462 . 110.0 no
C45 . C47 . H474 . 106.7 no
C45 . C47 . H475 . 109.5 no
H474 . C47 . H475 . 110.0 no
C45 . C47 . H476 . 109.5 no
H474 . C47 . H476 . 110.7 no
H475 . C47 . H476 . 110.4 no
C46 . C47 . H471 . 107.7 no
C46 . C47 . H472 . 111.6 no
H471 . C47 . H472 . 107.9 no
C46 . C47 . H473 . 110.8 no
H471 . C47 . H473 . 107.7 no
H472 . C47 . H473 . 110.9 no
C49 . C48 . N38 . 117.54(17) yes
C50 . C48 . N38 . 115.9(2) yes
C48 . C49 . C51 . 110.81(7) yes
C48 . C49 . H491 . 107.9 no
C51 . C49 . H491 . 108.9 no
C48 . C49 . H492 . 109.7 no
C51 . C49 . H492 . 109.7 no
H491 . C49 . H492 . 109.8 no
C48 . C50 . C51 . 110.79(7) yes
C48 . C50 . H501 . 109.8 no
C51 . C50 . H501 . 109.9 no
C48 . C50 . H502 . 108.3 no
C51 . C50 . H502 . 109.6 no
H501 . C50 . H502 . 108.5 no
C49 . C51 . C52 . 111.03(7) yes
C49 . C51 . H511 . 110.0 no
C52 . C51 . H511 . 108.6 no
C49 . C51 . H512 . 108.2 no
C52 . C51 . H512 . 109.0 no
H511 . C51 . H512 . 110.0 no
C50 . C51 . C53 . 110.90(7) yes
C50 . C51 . H513 . 109.8 no
C53 . C51 . H513 . 109.1 no
C50 . C51 . H514 . 108.0 no
C53 . C51 . H514 . 109.1 no
H513 . C51 . H514 . 110.0 no
C51 . C52 . H521 . 109.6 no
C51 . C52 . H522 . 111.3 no
H521 . C52 . H522 . 107.8 no
C51 . C52 . H523 . 110.0 no
H521 . C52 . H523 . 107.8 no
H522 . C52 . H523 . 110.3 no
C51 . C53 . H531 . 109.6 no
C51 . C53 . H532 . 110.1 no
H531 . C53 . H532 . 109.8 no
C51 . C53 . H533 . 107.8 no
H531 . C53 . H533 . 109.9 no
H532 . C53 . H533 . 109.6 no
C55 . C54 . N38 . 114.5(2) yes
C55 . C54 . H541 . 107.2 no
N38 . C54 . H541 . 107.7 no
C55 . C54 . H542 . 109.1 no
N38 . C54 . H542 . 107.8 no
H541 . C54 . H542 . 110.5 no
C54 . C55 . C56 . 109.8(2) yes
C54 . C55 . H551 . 109.2 no
C56 . C55 . H551 . 110.2 no
C54 . C55 . H552 . 109.4 no
C56 . C55 . H552 . 109.8 no
H551 . C55 . H552 . 108.4 no
C55 . C56 . C57 . 111.4(3) yes
C55 . C56 . H561 . 108.7 no
C57 . C56 . H561 . 109.6 no
C55 . C56 . H562 . 109.0 no
C57 . C56 . H562 . 108.6 no
H561 . C56 . H562 . 109.4 no
C56 . C57 . H571 . 108.4 no
C56 . C57 . H572 . 108.8 no
H571 . C57 . H572 . 110.5 no
C56 . C57 . H573 . 108.6 no
H571 . C57 . H573 . 110.4 no
H572 . C57 . H573 . 110.1 no
C40 . C410 . C421 . 110.83(7) yes
C40 . C410 . H4101 . 109.0 no
C421 . C410 . H4101 . 108.7 no
C40 . C410 . H4102 . 109.7 no
C421 . C410 . H4102 . 108.5 no
H4101 . C410 . H4102 . 110.0 no
C40 . C411 . C420 . 110.91(7) yes
C40 . C411 . H4111 . 108.6 no
C420 . C411 . H4111 . 108.0 no
C40 . C411 . H4112 . 109.9 no
C420 . C411 . H4112 . 110.1 no
H4111 . C411 . H4112 . 109.3 no
C411 . C420 . H4201 . 108.8 no
C411 . C420 . H4202 . 110.2 no
H4201 . C420 . H4202 . 110.6 no
C411 . C420 . H4203 . 106.8 no
H4201 . C420 . H4203 . 109.9 no
H4202 . C420 . H4203 . 110.5 no
C410 . C421 . H4211 . 109.3 no
C410 . C421 . H4212 . 109.5 no
H4211 . C421 . H4212 . 109.4 no
C410 . C421 . H4213 . 109.0 no
H4211 . C421 . H4213 . 110.3 no
H4212 . C421 . H4213 . 109.3 no
C15 . B13 . C24 . 110.13(17) yes
C15 . B13 . C8 . 110.63(18) yes
C24 . B13 . C8 . 118.26(18) yes
C15 . B13 . F14 . 107.86(17) yes
C24 . B13 . F14 . 104.29(17) yes
C8 . B13 . F14 . 104.89(17) yes
C48 . N38 . C39 . 110.79(18) yes
C48 . N38 . C54 . 110.73(18) yes
C39 . N38 . C54 . 106.77(18) yes
C48 . N38 . C43 . 106.30(17) yes
C39 . N38 . C43 . 111.20(19) yes
C54 . N38 . C43 . 111.12(19) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C2 . H21 . C24 . 139.18 0.986 2.457 3.267(6) yes
C2 . H21 . C25 . 147.96 0.986 2.562 3.438(6) yes
C30 . H303 . C15 . 130.35 0.964 2.525 3.234(6) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 22/09/14 at 12:37:23
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
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   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) H   ( 223,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) H   ( 313,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) H   ( 404,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) H   ( 444,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 474,X'S) H   ( 475,X'S) H   ( 476,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) H   ( 514,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) H   ( 523,X'S) 
RIDE C   (  53,X'S) H   ( 533,X'S) H   ( 532,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  57,X'S) H   ( 573,X'S) H   ( 572,X'S) H   ( 571,X'S) 
RIDE C   ( 410,X'S) H   (4101,X'S) H   (4102,X'S) 
RIDE C   ( 411,X'S) H   (4111,X'S) H   (4112,X'S) 
RIDE C   ( 420,X'S) H   (4201,X'S) H   (4202,X'S) H   (4203,X'S) 
RIDE C   ( 421,X'S) H   (4211,X'S) H   (4212,X'S) H   (4213,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 22/09/14 at 12:37:23
#
#LIST     16                                                                    
SAME  C(39)  C(40)  C(411)  C(420) AND 
CONT  C(420)  C(411)  C(40)  C(39) AND 
CONT  C(39)  C(40)  C(410)  C(421) AND 
CONT  C(421)  C(410)  C(40)  C(39) 
DELU 0.01 C(39)  C(40)  C(411)  C(420) AND 
CONT  C(420)  C(411)  C(40)  C(39) AND 
CONT  C(39)  C(40)  C(410)  C(421) AND 
CONT  C(421)  C(410)  C(40)  C(39) 
SIMU 0.01 C(39)  C(40)  C(411)  C(420) AND 
CONT  C(420)  C(411)  C(40)  C(39) AND 
CONT  C(39)  C(40)  C(410)  C(421) AND 
CONT  C(421)  C(410)  C(40)  C(39) 
SAME  C(48)  C(49)  C(51)  C(52) AND 
CONT  C(52)  C(51)  C(49)  C(48) AND 
CONT  C(48)  C(50)  C(51)  C(53) AND 
CONT  C(53)  C(51)  C(50)  C(48) 
SAME  C(47)  C(45)  C(44) AND 
CONT  C(44)  C(45)  C(47) AND 
CONT  C(47)  C(46)  C(44) AND 
CONT  C(44)  C(46)  C(47) 
DELU 0.01 C(48)  C(49)  C(51)  C(52) AND 
CONT  C(52)  C(51)  C(49)  C(48) AND 
CONT  C(48)  C(50)  C(51)  C(53) AND 
CONT  C(53)  C(51)  C(50)  C(48) 
DELU 0.01 C(47)  C(45)  C(44) AND 
CONT  C(44)  C(45)  C(47) AND 
CONT  C(47)  C(46)  C(44) AND 
CONT  C(44)  C(46)  C(47) 
SIMU 0.01 C(48)  C(49)  C(51)  C(52) AND 
CONT  C(52)  C(51)  C(49)  C(48) AND 
CONT  C(48)  C(50)  C(51)  C(53) AND 
CONT  C(53)  C(51)  C(50)  C(48) 
SIMU 0.01 C(47)  C(45)  C(44) AND 
CONT  C(44)  C(45)  C(47) AND 
CONT  C(47)  C(46)  C(44) AND 
CONT  C(44)  C(46)  C(47) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIb-F
_database_code_depnum_ccdc_archive 'CCDC 1063453'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_date             2014-11-22
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '299RTRT14 in P 1'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   11.3315(4)
_cell_length_b                   11.9625(3)
_cell_length_c                   18.7698(5)
_cell_angle_alpha                77.888(2)
_cell_angle_beta                 74.092(3)
_cell_angle_gamma                64.932(3)
_cell_volume                     2203.53(13)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1 '
_symmetry_space_group_name_Hall  'P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z

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 0.0181 0.0091 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'
Fe -1.1336 3.1974 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'
B 0.0090 0.0039 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 0.0311 0.0180 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 0.0727 0.0534 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'


_cell_formula_units_Z            2

# Given Formula = C20 H20 B0.50 F0.50 Fe0.50 N0.50 
# Dc =      0.47 Fooo =    836.00 Mu =     14.67 M =    620.42
# Found Formula = C50 H71 B1 F1 Fe1 N1 
# Dc =      1.16 FOOO =    836.00 Mu =     30.18 M =   1543.55

_chemical_formula_sum            'C50 H71 B1 F1 Fe1 N1'
_chemical_formula_moiety         'C50 H71 B1 F1 Fe1 N1'
_chemical_compound_source        .
_chemical_formula_weight         771.78


_cell_measurement_reflns_used    17620
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       large_plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.210

_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    3.018

# Sheldrick geometric approximatio 0.56 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.74
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            28111
_reflns_number_total             9133
_diffrn_reflns_av_R_equivalents  0.056
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9133 
# Theoretical number of reflections is about 18451 


_diffrn_reflns_theta_min         4.104
_diffrn_reflns_theta_max         76.196
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        74.672
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -13
_reflns_limit_h_max              14
_reflns_limit_k_min              -14
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   2.22
_oxford_diffrn_Wilson_scale      0.05

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.79
_refine_diff_density_max         0.64


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     103
_refine_ls_number_parameters     1001
_oxford_refine_ls_R_factor_ref   0.0589
_refine_ls_wR_factor_ref         0.1538
_refine_ls_goodness_of_fit_ref   0.9838
_refine_ls_shift/su_max          0.0031359
_refine_ls_shift/su_mean         0.0000719


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9096
_refine_ls_R_factor_all          0.0589
_refine_ls_wR_factor_all         0.1538

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8572
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_gt          0.1493

# The Flack parameter was determined before Friedel pairs were merged 
_refine_ls_abs_structure_Flack   0.596(8)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 1.61P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
_atom_site_attached_hydrogens
Fe1 Fe 0.69289(9) 0.19273(8) 0.07105(8) 0.0235 1.0000 Uani . . . . . .
C2 C 0.7164(6) 0.0350(4) 0.1430(3) 0.0353 1.0000 Uani . . . . . .
C3 C 0.5828(5) 0.0916(5) 0.1332(3) 0.0322 1.0000 Uani . . . . . .
C4 C 0.5873(6) 0.0927(6) 0.0570(3) 0.0400 1.0000 Uani . . . . . .
C5 C 0.7222(6) 0.0374(5) 0.0200(3) 0.0404 1.0000 Uani . . . . . .
C6 C 0.8033(6) 0.0001(4) 0.0735(4) 0.0422 1.0000 Uani . . . . . .
C7 C 0.5911(5) 0.3749(4) 0.0493(3) 0.0302 1.0000 Uani . . . . . .
C8 C 0.6336(4) 0.3452(4) 0.1190(3) 0.0245 1.0000 Uani . . . . . .
C9 C 0.7760(5) 0.2841(4) 0.1025(3) 0.0268 1.0000 Uani . . . . . .
C10 C 0.8208(5) 0.2777(5) 0.0242(3) 0.0309 1.0000 Uani . . . . . .
C11 C 0.7056(6) 0.3332(5) -0.0072(3) 0.0357 1.0000 Uani . . . . . .
C12 C 0.5486(4) 0.3721(4) 0.1932(2) 0.0223 1.0000 Uani . . . . . .
C13 C 0.5962(4) 0.3158(4) 0.2589(3) 0.0242 1.0000 Uani . . . . . .
C14 C 0.5180(4) 0.3356(4) 0.3309(3) 0.0245 1.0000 Uani . . . . . .
C15 C 0.3867(5) 0.4229(5) 0.3342(3) 0.0336 1.0000 Uani . . . . . .
C16 C 0.3359(5) 0.4831(5) 0.2705(3) 0.0391 1.0000 Uani . . . . . .
C17 C 0.4158(5) 0.4574(5) 0.2008(3) 0.0311 1.0000 Uani . . . . . .
B18 B 0.5757(5) 0.2710(5) 0.4066(3) 0.0241 1.0000 Uani . . . . . .
F19 F 0.4771(3) 0.3418(3) 0.46747(15) 0.0300 1.0000 Uani . . . . . .
C20 C 0.7161(4) 0.2917(4) 0.3918(2) 0.0227 1.0000 Uani . . . . . .
C21 C 0.8418(4) 0.2041(4) 0.3618(2) 0.0244 1.0000 Uani . . . . . .
C22 C 0.9572(5) 0.2266(4) 0.3489(3) 0.0287 1.0000 Uani . . . . . .
C23 C 0.9565(5) 0.3348(5) 0.3652(3) 0.0306 1.0000 Uani . . . . . .
C24 C 0.8315(5) 0.4233(4) 0.3934(3) 0.0285 1.0000 Uani . . . . . .
C25 C 0.7142(4) 0.4053(4) 0.4052(2) 0.0251 1.0000 Uani . . . . . .
C26 C 0.5853(5) 0.5140(4) 0.4302(3) 0.0329 1.0000 Uani . . . . . .
C27 C 1.0819(6) 0.3579(6) 0.3510(4) 0.0421 1.0000 Uani . . . . . .
C28 C 0.8617(5) 0.0796(5) 0.3418(3) 0.0329 1.0000 Uani . . . . . .
C29 C 0.5896(4) 0.1260(4) 0.4389(2) 0.0249 1.0000 Uani . . . . . .
C30 C 0.6430(4) 0.0719(4) 0.5039(3) 0.0283 1.0000 Uani . . . . . .
C31 C 0.6519(5) -0.0471(5) 0.5368(3) 0.0348 1.0000 Uani . . . . . .
C32 C 0.6113(6) -0.1179(5) 0.5080(4) 0.0413 1.0000 Uani . . . . . .
C33 C 0.5583(5) -0.0668(5) 0.4448(3) 0.0338 1.0000 Uani . . . . . .
C34 C 0.5464(5) 0.0515(5) 0.4112(3) 0.0290 1.0000 Uani . . . . . .
C35 C 0.4824(6) 0.0960(6) 0.3433(3) 0.0407 1.0000 Uani . . . . . .
C36 C 0.6189(10) -0.2453(7) 0.5463(5) 0.0661 1.0000 Uani . . . . . .
C37 C 0.6972(5) 0.1350(5) 0.5404(3) 0.0323 1.0000 Uani . . . . . .
Fe38 Fe 0.13768(10) 0.96989(9) 0.57195(8) 0.0265 1.0000 Uani . . . . . .
C39 C 0.2427(6) 1.0699(5) 0.5684(4) 0.0394 1.0000 Uani . . . . . .
C40 C 0.1713(7) 1.1183(5) 0.5118(3) 0.0433 1.0000 Uani . . . . . .
C41 C 0.0353(7) 1.1491(6) 0.5431(5) 0.0548 1.0000 Uani . . . . . .
C42 C 0.0206(7) 1.1216(6) 0.6215(5) 0.0641 1.0000 Uani . . . . . .
C43 C 0.1502(8) 1.0709(6) 0.6375(3) 0.0498 1.0000 Uani . . . . . .
C44 C 0.0914(4) 0.8188(4) 0.6304(3) 0.0261 1.0000 Uani . . . . . .
C45 C 0.2333(5) 0.7832(4) 0.6058(3) 0.0270 1.0000 Uani . . . . . .
C46 C 0.2650(6) 0.8010(5) 0.5267(3) 0.0365 1.0000 Uani . . . . . .
C47 C 0.1440(6) 0.8495(5) 0.5016(3) 0.0381 1.0000 Uani . . . . . .
C48 C 0.0377(6) 0.8606(5) 0.5648(3) 0.0347 1.0000 Uani . . . . . .
C49 C 0.0164(4) 0.8168(4) 0.7083(3) 0.0248 1.0000 Uani . . . . . .
C50 C 0.0833(4) 0.7608(4) 0.7675(3) 0.0249 1.0000 Uani . . . . . .
C51 C 0.0155(4) 0.7660(4) 0.8429(2) 0.0232 1.0000 Uani . . . . . .
C52 C -0.1242(5) 0.8241(5) 0.8556(3) 0.0330 1.0000 Uani . . . . . .
C53 C -0.1918(5) 0.8756(6) 0.7979(3) 0.0415 1.0000 Uani . . . . . .
C54 C -0.1220(5) 0.8742(5) 0.7249(3) 0.0367 1.0000 Uani . . . . . .
B55 B 0.0896(5) 0.7138(5) 0.9133(3) 0.0230 1.0000 Uani . . . . . .
F56 F -0.0087(3) 0.6861(3) 0.97671(16) 0.0300 1.0000 Uani . . . . . .
C57 C 0.2209(4) 0.5842(4) 0.8953(2) 0.0234 1.0000 Uani . . . . . .
C58 C 0.2084(5) 0.4678(4) 0.9099(2) 0.0273 1.0000 Uani . . . . . .
C59 C 0.3219(5) 0.3558(4) 0.9014(3) 0.0324 1.0000 Uani . . . . . .
C60 C 0.4492(6) 0.3535(5) 0.8738(3) 0.0375 1.0000 Uani . . . . . .
C61 C 0.4616(5) 0.4667(5) 0.8551(3) 0.0341 1.0000 Uani . . . . . .
C62 C 0.3506(5) 0.5803(5) 0.8652(3) 0.0294 1.0000 Uani . . . . . .
C63 C 0.3818(5) 0.6946(5) 0.8409(3) 0.0382 1.0000 Uani . . . . . .
C64 C 0.5679(6) 0.2326(6) 0.8621(4) 0.0505 1.0000 Uani . . . . . .
C65 C 0.0751(6) 0.4570(5) 0.9345(3) 0.0354 1.0000 Uani . . . . . .
C66 C 0.1212(4) 0.8161(4) 0.9452(2) 0.0254 1.0000 Uani . . . . . .
C67 C 0.1706(4) 0.7780(4) 1.0116(3) 0.0283 1.0000 Uani . . . . . .
C68 C 0.1962(5) 0.8572(5) 1.0444(3) 0.0337 1.0000 Uani . . . . . .
C69 C 0.1778(5) 0.9770(5) 1.0138(3) 0.0368 1.0000 Uani . . . . . .
C70 C 0.1301(5) 1.0167(5) 0.9478(3) 0.0319 1.0000 Uani . . . . . .
C71 C 0.1003(5) 0.9408(4) 0.9151(3) 0.0286 1.0000 Uani . . . . . .
C72 C 0.0461(6) 1.0010(5) 0.8449(3) 0.0377 1.0000 Uani . . . . . .
C73 C 0.2059(8) 1.0628(6) 1.0491(5) 0.0567 1.0000 Uani . . . . . .
C74 C 0.2051(5) 0.6467(5) 1.0503(3) 0.0335 1.0000 Uani . . . . . .
N75 N 0.7355(4) 0.6492(3) 0.1750(2) 0.0269 1.0000 Uani . . . . . .
C76 C 0.8296(5) 0.5118(4) 0.1846(3) 0.0273 1.0000 Uani . . . . . .
C77 C 0.9756(5) 0.4872(4) 0.1508(3) 0.0284 1.0000 Uani . . . . . .
C78 C 1.0578(5) 0.3474(4) 0.1491(3) 0.0318 1.0000 Uani . . . . . .
C79 C 1.2081(5) 0.3156(5) 0.1263(3) 0.0389 1.0000 Uani . . . . . .
C80 C 0.6044(5) 0.6581(4) 0.2262(3) 0.0320 1.0000 Uani . . . . . .
C81 C 0.4932(6) 0.7881(5) 0.2227(3) 0.0415 1.0000 Uani . . . . . .
C82 C 0.3691(7) 0.7892(7) 0.2809(4) 0.0641 1.0000 Uani . . . . . .
C83 C 0.2559(7) 0.9158(8) 0.2788(4) 0.0622 1.0000 Uani . . . . . .
C84 C 0.7897(5) 0.7314(4) 0.1950(3) 0.0318 1.0000 Uani D . . . . .
C85 C 0.8145(7) 0.7081(4) 0.2727(2) 0.0462 1.0000 Uani D . . . . .
C87 C 0.7221(5) 0.6921(4) 0.0937(3) 0.0270 1.0000 Uani . . . . . .
C88 C 0.6573(7) 0.6288(5) 0.0644(3) 0.0391 1.0000 Uani . . . . . .
C89 C 0.6518(6) 0.6755(5) -0.0182(3) 0.0375 1.0000 Uani . . . . . .
C90 C 0.5600(6) 0.8085(6) -0.0311(4) 0.0450 1.0000 Uani . . . . . .
N91 N 0.2368(4) 0.3746(4) 0.6779(2) 0.0270 1.0000 Uani . . . . . .
C92 C 0.1064(5) 0.4208(5) 0.7332(3) 0.0326 1.0000 Uani . . . . . .
C93 C 0.0041(6) 0.3708(6) 0.7318(4) 0.0447 1.0000 Uani . . . . . .
C94 C -0.1191(7) 0.4189(9) 0.7930(4) 0.0601 1.0000 Uani . . . . . .
C95 C -0.1968(7) 0.5572(10) 0.7827(5) 0.0762 1.0000 Uani . . . . . .
C96 C 0.3176(5) 0.4431(4) 0.6864(3) 0.0286 1.0000 Uani . . . . . .
C97 C 0.4625(5) 0.3935(4) 0.6475(3) 0.0294 1.0000 Uani . . . . . .
C98 C 0.5280(5) 0.4800(5) 0.6506(3) 0.0320 1.0000 Uani . . . . . .
C99 C 0.6790(6) 0.4219(6) 0.6274(4) 0.0446 1.0000 Uani . . . . . .
C100 C 0.3097(5) 0.2348(4) 0.6903(3) 0.0308 1.0000 Uani . . . . . .
C101 C 0.3402(6) 0.1845(4) 0.7683(3) 0.0411 1.0000 Uani D . . . . .
C102 C 0.4548(7) 0.0606(6) 0.7668(5) 0.0510 0.6695 Uani D . . 2 2 .
C103 C 0.2151(5) 0.3972(5) 0.5987(3) 0.0285 1.0000 Uani . . . . . .
C104 C 0.1443(7) 0.5328(6) 0.5711(4) 0.0521 1.0000 Uani . . . . . .
C105 C 0.0846(8) 0.5411(10) 0.5057(4) 0.0771 1.0000 Uani . . . . . .
C1 C 0.4522(10) -0.0421(5) 0.7362(5) 0.0768 1.0000 Uani D . . . . .
C18 C 0.9959(12) 0.7864(13) 0.2412(8) 0.1049 0.5894 Uani D . . 1 1 .
C55 C -0.0329(11) 0.5258(17) 0.5326(7) 0.0695 0.5775 Uani . . . 3 1 .
C19 C 0.8669(9) 0.7914(5) 0.2891(3) 0.1002 1.0000 Uani D . . . . .
C38 C 0.9416(15) 0.7411(9) 0.3518(7) 0.0484 0.4106 Uani D . . 1 2 .
C56 C 0.020(3) 0.6432(15) 0.4563(12) 0.0752 0.4225 Uani . . . 3 2 .
C75 C 0.3692(18) 0.0495(7) 0.7905(5) 0.0506 0.3305 Uani D . . 2 1 .
H21 H 0.7436 0.0233 0.1908 0.0413 1.0000 Uiso R . . . . .
H31 H 0.5018 0.1232 0.1721 0.0389 1.0000 Uiso R . . . . .
H41 H 0.5099 0.1268 0.0343 0.0494 1.0000 Uiso R . . . . .
H51 H 0.7545 0.0224 -0.0321 0.0471 1.0000 Uiso R . . . . .
H61 H 0.9017 -0.0368 0.0628 0.0549 1.0000 Uiso R . . . . .
H71 H 0.4999 0.4143 0.0423 0.0349 1.0000 Uiso R . . . . .
H91 H 0.8319 0.2513 0.1398 0.0338 1.0000 Uiso R . . . . .
H101 H 0.9130 0.2382 -0.0026 0.0381 1.0000 Uiso R . . . . .
H111 H 0.7059 0.3375 -0.0604 0.0463 1.0000 Uiso R . . . . .
H131 H 0.6840 0.2632 0.2538 0.0291 1.0000 Uiso R . . . . .
H151 H 0.3331 0.4414 0.3811 0.0412 1.0000 Uiso R . . . . .
H161 H 0.2468 0.5394 0.2755 0.0471 1.0000 Uiso R . . . . .
H171 H 0.3809 0.4974 0.1587 0.0379 1.0000 Uiso R . . . . .
H221 H 1.0381 0.1662 0.3281 0.0350 1.0000 Uiso R . . . . .
H241 H 0.8287 0.4965 0.4043 0.0340 1.0000 Uiso R . . . . .
H261 H 0.6064 0.5861 0.4245 0.0487 1.0000 Uiso R . . . . .
H262 H 0.5454 0.4979 0.4816 0.0491 1.0000 Uiso R . . . . .
H263 H 0.5233 0.5278 0.3996 0.0488 1.0000 Uiso R . . . . .
H273 H 1.0646 0.4413 0.3291 0.0645 1.0000 Uiso R . . . . .
H272 H 1.1095 0.3482 0.3967 0.0636 1.0000 Uiso R . . . . .
H271 H 1.1527 0.3021 0.3185 0.0644 1.0000 Uiso R . . . . .
H281 H 0.9364 0.0546 0.2998 0.0495 1.0000 Uiso R . . . . .
H282 H 0.8815 0.0180 0.3837 0.0503 1.0000 Uiso R . . . . .
H283 H 0.7809 0.0834 0.3303 0.0498 1.0000 Uiso R . . . . .
H311 H 0.6851 -0.0781 0.5801 0.0418 1.0000 Uiso R . . . . .
H331 H 0.5305 -0.1138 0.4238 0.0410 1.0000 Uiso R . . . . .
H353 H 0.4571 0.0328 0.3352 0.0608 1.0000 Uiso R . . . . .
H352 H 0.5444 0.1122 0.3001 0.0608 1.0000 Uiso R . . . . .
H351 H 0.4030 0.1704 0.3525 0.0610 1.0000 Uiso R . . . . .
H361 H 0.6599 -0.3050 0.5105 0.1028 1.0000 Uiso R . . . . .
H362 H 0.6715 -0.2719 0.5839 0.1028 1.0000 Uiso R . . . . .
H363 H 0.5309 -0.2440 0.5695 0.1030 1.0000 Uiso R . . . . .
H371 H 0.6951 0.1031 0.5913 0.0480 1.0000 Uiso R . . . . .
H372 H 0.7868 0.1259 0.5155 0.0477 1.0000 Uiso R . . . . .
H373 H 0.6407 0.2226 0.5391 0.0483 1.0000 Uiso R . . . . .
H391 H 0.3400 1.0413 0.5610 0.0479 1.0000 Uiso R . . . . .
H401 H 0.2132 1.1263 0.4586 0.0557 1.0000 Uiso R . . . . .
H411 H -0.0361 1.1833 0.5161 0.0641 1.0000 Uiso R . . . . .
H421 H -0.0646 1.1327 0.6576 0.0776 1.0000 Uiso R . . . . .
H431 H 0.1714 1.0414 0.6873 0.0610 1.0000 Uiso R . . . . .
H451 H 0.2979 0.7522 0.6387 0.0350 1.0000 Uiso R . . . . .
H461 H 0.3536 0.7869 0.4948 0.0447 1.0000 Uiso R . . . . .
H471 H 0.1365 0.8707 0.4492 0.0469 1.0000 Uiso R . . . . .
H481 H -0.0559 0.8911 0.5638 0.0427 1.0000 Uiso R . . . . .
H501 H 0.1775 0.7198 0.7566 0.0310 1.0000 Uiso R . . . . .
H521 H -0.1723 0.8287 0.9041 0.0398 1.0000 Uiso R . . . . .
H531 H -0.2850 0.9102 0.8091 0.0497 1.0000 Uiso R . . . . .
H541 H -0.1687 0.9107 0.6871 0.0457 1.0000 Uiso R . . . . .
H591 H 0.3097 0.2817 0.9145 0.0384 1.0000 Uiso R . . . . .
H611 H 0.5460 0.4682 0.8357 0.0409 1.0000 Uiso R . . . . .
H631 H 0.4616 0.6793 0.8022 0.0578 1.0000 Uiso R . . . . .
H632 H 0.3942 0.7197 0.8827 0.0578 1.0000 Uiso R . . . . .
H633 H 0.3070 0.7604 0.8228 0.0582 1.0000 Uiso R . . . . .
H641 H 0.6187 0.2325 0.8120 0.0783 1.0000 Uiso R . . . . .
H642 H 0.6233 0.2211 0.8952 0.0781 1.0000 Uiso R . . . . .
H643 H 0.5387 0.1653 0.8729 0.0779 1.0000 Uiso R . . . . .
H651 H 0.0852 0.3761 0.9267 0.0563 1.0000 Uiso R . . . . .
H652 H 0.0428 0.4663 0.9866 0.0555 1.0000 Uiso R . . . . .
H653 H 0.0093 0.5193 0.9082 0.0563 1.0000 Uiso R . . . . .
H681 H 0.2262 0.8295 1.0880 0.0410 1.0000 Uiso R . . . . .
H701 H 0.1179 1.0971 0.9255 0.0403 1.0000 Uiso R . . . . .
H721 H 0.0507 1.0818 0.8323 0.0540 1.0000 Uiso R . . . . .
H722 H -0.0452 1.0097 0.8542 0.0541 1.0000 Uiso R . . . . .
H723 H 0.0974 0.9518 0.8046 0.0539 1.0000 Uiso R . . . . .
H731 H 0.2252 1.1254 1.0130 0.0882 1.0000 Uiso R . . . . .
H732 H 0.1312 1.1011 1.0875 0.0879 1.0000 Uiso R . . . . .
H733 H 0.2807 1.0165 1.0719 0.0877 1.0000 Uiso R . . . . .
H741 H 0.2051 0.6470 1.1016 0.0528 1.0000 Uiso R . . . . .
H742 H 0.1383 0.6158 1.0494 0.0528 1.0000 Uiso R . . . . .
H743 H 0.2919 0.5941 1.0261 0.0533 1.0000 Uiso R . . . . .
H761 H 0.8226 0.4891 0.2370 0.0321 1.0000 Uiso R . . . . .
H762 H 0.7994 0.4626 0.1638 0.0318 1.0000 Uiso R . . . . .
H771 H 1.0121 0.5197 0.1798 0.0338 1.0000 Uiso R . . . . .
H772 H 0.9853 0.5271 0.1002 0.0347 1.0000 Uiso R . . . . .
H781 H 1.0390 0.3075 0.1981 0.0394 1.0000 Uiso R . . . . .
H782 H 1.0314 0.3150 0.1150 0.0390 1.0000 Uiso R . . . . .
H791 H 1.2552 0.2273 0.1261 0.0609 1.0000 Uiso R . . . . .
H792 H 1.2364 0.3437 0.1605 0.0606 1.0000 Uiso R . . . . .
H793 H 1.2304 0.3547 0.0771 0.0610 1.0000 Uiso R . . . . .
H801 H 0.6166 0.6366 0.2764 0.0390 1.0000 Uiso R . . . . .
H802 H 0.5759 0.6000 0.2138 0.0385 1.0000 Uiso R . . . . .
H811 H 0.5252 0.8473 0.2319 0.0499 1.0000 Uiso R . . . . .
H812 H 0.4730 0.8090 0.1744 0.0506 1.0000 Uiso R . . . . .
H821 H 0.3908 0.7715 0.3290 0.0760 1.0000 Uiso R . . . . .
H822 H 0.3429 0.7252 0.2741 0.0762 1.0000 Uiso R . . . . .
H833 H 0.1758 0.9104 0.3110 0.0976 1.0000 Uiso R . . . . .
H832 H 0.2788 0.9752 0.2942 0.0981 1.0000 Uiso R . . . . .
H831 H 0.2445 0.9402 0.2278 0.0979 1.0000 Uiso R . . . . .
H841 H 0.8733 0.7227 0.1604 0.0382 1.0000 Uiso R . . . . .
H842 H 0.7263 0.8157 0.1884 0.0378 1.0000 Uiso R . . . . .
H851 H 0.8755 0.6217 0.2816 0.0568 1.0000 Uiso R . . . . .
H852 H 0.7291 0.7206 0.3073 0.0566 1.0000 Uiso R . . . . .
H871 H 0.8115 0.6797 0.0620 0.0329 1.0000 Uiso R . . . . .
H872 H 0.6651 0.7798 0.0920 0.0333 1.0000 Uiso R . . . . .
H881 H 0.7093 0.5404 0.0678 0.0490 1.0000 Uiso R . . . . .
H882 H 0.5674 0.6461 0.0935 0.0485 1.0000 Uiso R . . . . .
H891 H 0.7424 0.6648 -0.0454 0.0456 1.0000 Uiso R . . . . .
H892 H 0.6216 0.6235 -0.0361 0.0456 1.0000 Uiso R . . . . .
H901 H 0.5679 0.8305 -0.0841 0.0671 1.0000 Uiso R . . . . .
H902 H 0.5859 0.8596 -0.0102 0.0670 1.0000 Uiso R . . . . .
H903 H 0.4709 0.8163 -0.0076 0.0671 1.0000 Uiso R . . . . .
H921 H 0.1273 0.4005 0.7820 0.0390 1.0000 Uiso R . . . . .
H922 H 0.0672 0.5111 0.7224 0.0393 1.0000 Uiso R . . . . .
H931 H 0.0424 0.2806 0.7387 0.0532 1.0000 Uiso R . . . . .
H932 H -0.0216 0.3967 0.6837 0.0531 1.0000 Uiso R . . . . .
H941 H -0.0910 0.3991 0.8403 0.0720 1.0000 Uiso R . . . . .
H942 H -0.1774 0.3772 0.7949 0.0721 1.0000 Uiso R . . . . .
H951 H -0.2813 0.5804 0.8178 0.1120 1.0000 Uiso R . . . . .
H952 H -0.1446 0.5986 0.7905 0.1116 1.0000 Uiso R . . . . .
H953 H -0.2119 0.5813 0.7325 0.1120 1.0000 Uiso R . . . . .
H961 H 0.3134 0.4388 0.7397 0.0357 1.0000 Uiso R . . . . .
H962 H 0.2749 0.5293 0.6667 0.0359 1.0000 Uiso R . . . . .
H971 H 0.5099 0.3118 0.6718 0.0370 1.0000 Uiso R . . . . .
H972 H 0.4717 0.3848 0.5954 0.0368 1.0000 Uiso R . . . . .
H981 H 0.5037 0.5025 0.7004 0.0409 1.0000 Uiso R . . . . .
H982 H 0.4970 0.5545 0.6157 0.0413 1.0000 Uiso R . . . . .
H991 H 0.7182 0.4781 0.6309 0.0669 1.0000 Uiso R . . . . .
H992 H 0.7126 0.3482 0.6607 0.0671 1.0000 Uiso R . . . . .
H993 H 0.7072 0.3994 0.5772 0.0671 1.0000 Uiso R . . . . .
H1001 H 0.3941 0.2121 0.6548 0.0382 1.0000 Uiso R . . . . .
H1002 H 0.2567 0.1953 0.6809 0.0374 1.0000 Uiso R . . . . .
H1021 H 0.4652 0.0306 0.8174 0.0700 0.6695 Uiso R . . 2 2 .
H1022 H 0.5335 0.0749 0.7372 0.0700 0.6695 Uiso R . . 2 2 .
H1031 H 0.3007 0.3627 0.5652 0.0358 1.0000 Uiso R . . . . .
H1032 H 0.1617 0.3513 0.5986 0.0354 1.0000 Uiso R . . . . .
H1041 H 0.0724 0.5758 0.6109 0.0658 1.0000 Uiso R . . . . .
H1042 H 0.2089 0.5723 0.5551 0.0661 1.0000 Uiso R . . . . .
H181 H 1.0285 0.8285 0.2643 0.1490 0.5894 Uiso R . . 1 1 .
H182 H 1.0539 0.7011 0.2392 0.1490 0.5894 Uiso R . . 1 1 .
H183 H 0.9825 0.8262 0.1925 0.1490 0.5894 Uiso R . . 1 1 .
H383 H 1.0003 0.7822 0.3459 0.0728 0.4106 Uiso R . . 1 2 .
H382 H 0.9931 0.6533 0.3507 0.0730 0.4106 Uiso R . . 1 2 .
H381 H 0.8796 0.7572 0.3985 0.0730 0.4106 Uiso R . . 1 2 .
H751 H 0.4109 0.0242 0.8331 0.0660 0.3305 Uiso R . . 2 1 .
H752 H 0.2842 0.0407 0.8050 0.0661 0.3305 Uiso R . . 2 1 .
H561 H 0.0039 0.6154 0.4167 0.1270 0.4225 Uiso R . . 3 2 .
H562 H -0.0622 0.6991 0.4828 0.1270 0.4225 Uiso R . . 3 2 .
H563 H 0.0802 0.6849 0.4356 0.1270 0.4225 Uiso R . . 3 2 .
H551 H -0.0859 0.5562 0.4954 0.1060 0.5775 Uiso R . . 3 1 .
H552 H -0.0805 0.5718 0.5750 0.1060 0.5775 Uiso R . . 3 1 .
H553 H -0.0169 0.4394 0.5476 0.1061 0.5775 Uiso R . . 3 1 .
H1051 H 0.0702 0.6212 0.4762 0.0950 0.5775 Uiso R . . 3 1 .
H1052 H 0.1452 0.4753 0.4746 0.0950 0.5775 Uiso R . . 3 1 .
H1053 H 0.0160 0.5084 0.5275 0.0950 0.4225 Uiso R . . 3 2 .
H1054 H 0.1572 0.4834 0.4733 0.0950 0.4225 Uiso R . . 3 2 .
H191 H 0.8756 0.7712 0.3410 0.1181 0.5894 Uiso R . . 1 1 .
H192 H 0.8036 0.8767 0.2820 0.1180 0.5894 Uiso R . . 1 1 .
H193 H 0.9300 0.8040 0.2447 0.1177 0.4106 Uiso R . . 1 2 .
H194 H 0.7947 0.8707 0.3005 0.1181 0.4106 Uiso R . . 1 2 .
H1011 H 0.4159 0.2010 0.7712 0.0530 0.3305 Uiso R . . 2 1 .
H1012 H 0.2627 0.2290 0.8044 0.0530 0.3305 Uiso R . . 2 1 .
H1013 H 0.3636 0.2431 0.7848 0.0529 0.6695 Uiso R . . 2 2 .
H1014 H 0.2616 0.1769 0.8023 0.0529 0.6695 Uiso R . . 2 2 .
H11 H 0.4543 -0.1433 0.7732 0.1230 0.3305 Uiso R . . 2 1 .
H12 H 0.5642 -0.0313 0.7204 0.1229 0.3305 Uiso R . . 2 1 .
H13 H 0.3928 -0.0093 0.6826 0.1231 0.3305 Uiso R . . 2 1 .
H14 H 0.5286 -0.1153 0.7477 0.1230 0.6695 Uiso R . . 2 2 .
H15 H 0.3719 -0.0535 0.7600 0.1230 0.6695 Uiso . . . 2 2 .
H16 H 0.4636 -0.0232 0.6827 0.1230 0.6695 Uiso . . . 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.56(8)
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 . C2 . 2.039(5) yes
Fe1 . C3 . 2.066(5) yes
Fe1 . C4 . 2.110(5) yes
Fe1 . C5 . 2.129(5) yes
Fe1 . C6 . 2.103(5) yes
Fe1 . C7 . 2.000(5) yes
Fe1 . C8 . 1.977(4) yes
Fe1 . C9 . 1.970(5) yes
Fe1 . C10 . 2.020(4) yes
Fe1 . C11 . 2.013(5) yes
C2 . C3 . 1.421(8) yes
C2 . C6 . 1.421(8) yes
C2 . H21 . 0.990 no
C3 . C4 . 1.415(8) yes
C3 . H31 . 0.986 no
C4 . C5 . 1.418(8) yes
C4 . H41 . 0.973 no
C5 . C6 . 1.423(10) yes
C5 . H51 . 0.972 no
C6 . H61 . 0.988 no
C7 . C8 . 1.440(7) yes
C7 . C11 . 1.406(8) yes
C7 . H71 . 0.972 no
C8 . C9 . 1.434(6) yes
C8 . C12 . 1.470(6) yes
C9 . C10 . 1.425(7) yes
C9 . H91 . 0.981 no
C10 . C11 . 1.419(8) yes
C10 . H101 . 0.981 no
C11 . H111 . 0.990 no
C12 . C13 . 1.404(6) yes
C12 . C17 . 1.403(6) yes
C13 . C14 . 1.403(6) yes
C13 . H131 . 0.915 no
C14 . C15 . 1.403(6) yes
C14 . B18 . 1.631(7) yes
C15 . C16 . 1.395(8) yes
C15 . H151 . 0.931 no
C16 . C17 . 1.382(7) yes
C16 . H161 . 0.939 no
C17 . H171 . 0.929 no
B18 . F19 . 1.476(5) yes
B18 . C20 . 1.653(6) yes
B18 . C29 . 1.668(7) yes
C20 . C21 . 1.410(6) yes
C20 . C25 . 1.424(6) yes
C21 . C22 . 1.392(6) yes
C21 . C28 . 1.521(6) yes
C22 . C23 . 1.388(7) yes
C22 . H221 . 0.936 no
C23 . C24 . 1.400(7) yes
C23 . C27 . 1.503(7) yes
C24 . C25 . 1.387(6) yes
C24 . H241 . 0.925 no
C25 . C26 . 1.521(6) yes
C26 . H261 . 0.967 no
C26 . H262 . 0.963 no
C26 . H263 . 0.967 no
C27 . H273 . 0.953 no
C27 . H272 . 0.961 no
C27 . H271 . 0.953 no
C28 . H281 . 0.972 no
C28 . H282 . 0.961 no
C28 . H283 . 0.978 no
C29 . C30 . 1.419(7) yes
C29 . C34 . 1.417(6) yes
C30 . C31 . 1.400(7) yes
C30 . C37 . 1.504(7) yes
C31 . C32 . 1.371(8) yes
C31 . H311 . 0.928 no
C32 . C33 . 1.385(9) yes
C32 . C36 . 1.519(8) yes
C33 . C34 . 1.388(7) yes
C33 . H331 . 0.938 no
C34 . C35 . 1.526(7) yes
C35 . H353 . 0.965 no
C35 . H352 . 0.963 no
C35 . H351 . 0.965 no
C36 . H361 . 0.963 no
C36 . H362 . 0.965 no
C36 . H363 . 0.967 no
C37 . H371 . 0.949 no
C37 . H372 . 0.964 no
C37 . H373 . 0.968 no
Fe38 . C39 . 1.995(5) yes
Fe38 . C40 . 2.017(5) yes
Fe38 . C41 . 1.996(6) yes
Fe38 . C42 . 1.977(6) yes
Fe38 . C43 . 1.965(5) yes
Fe38 . C44 . 2.098(4) yes
Fe38 . C45 . 2.073(5) yes
Fe38 . C46 . 2.113(5) yes
Fe38 . C47 . 2.117(5) yes
Fe38 . C48 . 2.103(5) yes
C39 . C40 . 1.391(9) yes
C39 . C43 . 1.426(9) yes
C39 . H391 . 0.984 no
C40 . C41 . 1.404(10) yes
C40 . H401 . 0.985 no
C41 . C42 . 1.417(12) yes
C41 . H411 . 0.968 no
C42 . C43 . 1.424(12) yes
C42 . H421 . 0.990 no
C43 . H431 . 0.985 no
C44 . C45 . 1.441(6) yes
C44 . C48 . 1.425(7) yes
C44 . C49 . 1.476(6) yes
C45 . C46 . 1.420(7) yes
C45 . H451 . 0.987 no
C46 . C47 . 1.416(9) yes
C46 . H461 . 0.983 no
C47 . C48 . 1.423(8) yes
C47 . H471 . 0.980 no
C48 . H481 . 0.969 no
C49 . C50 . 1.406(6) yes
C49 . C54 . 1.392(6) yes
C50 . C51 . 1.413(6) yes
C50 . H501 . 0.949 no
C51 . C52 . 1.406(6) yes
C51 . B55 . 1.632(6) yes
C52 . C53 . 1.382(8) yes
C52 . H521 . 0.924 no
C53 . C54 . 1.382(8) yes
C53 . H531 . 0.936 no
C54 . H541 . 0.924 no
B55 . F56 . 1.479(5) yes
B55 . C57 . 1.650(6) yes
B55 . C66 . 1.666(6) yes
C57 . C58 . 1.421(6) yes
C57 . C62 . 1.407(6) yes
C58 . C59 . 1.411(7) yes
C58 . C65 . 1.506(7) yes
C59 . C60 . 1.384(8) yes
C59 . H591 . 0.926 no
C60 . C61 . 1.382(8) yes
C60 . C64 . 1.508(7) yes
C61 . C62 . 1.412(7) yes
C61 . H611 . 0.932 no
C62 . C63 . 1.504(8) yes
C63 . H631 . 0.967 no
C63 . H632 . 0.958 no
C63 . H633 . 0.966 no
C64 . H641 . 0.958 no
C64 . H642 . 0.951 no
C64 . H643 . 0.958 no
C65 . H651 . 0.962 no
C65 . H652 . 0.958 no
C65 . H653 . 0.965 no
C66 . C67 . 1.414(7) yes
C66 . C71 . 1.423(7) yes
C67 . C68 . 1.393(7) yes
C67 . C74 . 1.517(7) yes
C68 . C69 . 1.376(8) yes
C68 . H681 . 0.916 no
C69 . C70 . 1.397(8) yes
C69 . C73 . 1.507(8) yes
C70 . C71 . 1.387(7) yes
C70 . H701 . 0.933 no
C71 . C72 . 1.517(7) yes
C72 . H721 . 0.966 no
C72 . H722 . 0.964 no
C72 . H723 . 0.956 no
C73 . H731 . 0.955 no
C73 . H732 . 0.961 no
C73 . H733 . 0.953 no
C74 . H741 . 0.965 no
C74 . H742 . 0.978 no
C74 . H743 . 0.959 no
N75 . C76 . 1.538(6) yes
N75 . C80 . 1.506(6) yes
N75 . C84 . 1.510(5) yes
N75 . C87 . 1.531(6) yes
C76 . C77 . 1.521(6) yes
C76 . H761 . 0.954 no
C76 . H762 . 0.978 no
C77 . C78 . 1.534(6) yes
C77 . H771 . 0.984 no
C77 . H772 . 0.971 no
C78 . C79 . 1.533(7) yes
C78 . H781 . 0.956 no
C78 . H782 . 0.977 no
C79 . H791 . 0.960 no
C79 . H792 . 0.961 no
C79 . H793 . 0.963 no
C80 . C81 . 1.534(7) yes
C80 . H801 . 0.955 no
C80 . H802 . 0.970 no
C81 . C82 . 1.524(9) yes
C81 . H811 . 0.983 no
C81 . H812 . 0.952 no
C82 . C83 . 1.516(9) yes
C82 . H821 . 0.957 no
C82 . H822 . 0.972 no
C83 . H833 . 0.962 no
C83 . H832 . 0.969 no
C83 . H831 . 0.968 no
C84 . C85 . 1.507(4) yes
C84 . H841 . 0.968 no
C84 . H842 . 0.965 no
C85 . C19 . 1.473(4) yes
C85 . H851 . 0.980 no
C85 . H852 . 0.977 no
C87 . C88 . 1.511(7) yes
C87 . H871 . 0.991 no
C87 . H872 . 0.971 no
C88 . C89 . 1.543(7) yes
C88 . H881 . 0.966 no
C88 . H882 . 0.971 no
C89 . C90 . 1.498(9) yes
C89 . H891 . 0.980 no
C89 . H892 . 0.973 no
C90 . H901 . 0.963 no
C90 . H902 . 0.966 no
C90 . H903 . 0.957 no
N91 . C92 . 1.508(6) yes
N91 . C96 . 1.520(6) yes
N91 . C100 . 1.518(6) yes
N91 . C103 . 1.523(6) yes
C92 . C93 . 1.520(7) yes
C92 . H921 . 0.966 no
C92 . H922 . 0.978 no
C93 . C94 . 1.522(8) yes
C93 . H931 . 0.972 no
C93 . H932 . 0.973 no
C94 . C95 . 1.508(14) yes
C94 . H941 . 0.974 no
C94 . H942 . 0.973 no
C95 . H951 . 0.967 no
C95 . H952 . 0.971 no
C95 . H953 . 0.964 no
C96 . C97 . 1.510(6) yes
C96 . H961 . 0.979 no
C96 . H962 . 0.974 no
C97 . C98 . 1.524(6) yes
C97 . H971 . 0.977 no
C97 . H972 . 0.978 no
C98 . C99 . 1.520(7) yes
C98 . H981 . 0.962 no
C98 . H982 . 0.980 no
C99 . H991 . 0.970 no
C99 . H992 . 0.962 no
C99 . H993 . 0.965 no
C100 . C101 . 1.536(7) yes
C100 . H1001 . 0.969 no
C100 . H1002 . 0.974 no
C101 . C75 . 1.495(6) yes
C101 . H1011 . 0.974 no
C101 . H1012 . 0.971 no
C101 . C102 . 1.501(5) yes
C101 . H1013 . 0.975 no
C101 . H1014 . 0.970 no
C102 . C1 . 1.475(6) yes
C102 . H1021 . 0.964 no
C102 . H1022 . 0.975 no
C103 . C104 . 1.522(8) yes
C103 . H1031 . 0.971 no
C103 . H1032 . 0.973 no
C104 . C105 . 1.523(11) yes
C104 . H1041 . 0.979 no
C104 . H1042 . 0.981 no
C105 . C55 . 1.364(16) yes
C105 . H1051 . 0.973 no
C105 . H1052 . 0.973 no
C105 . C56 . 1.424(15) yes
C105 . H1053 . 0.970 no
C105 . H1054 . 0.972 no
C1 . C75 . 1.480(6) yes
C1 . H11 . 1.257 no
C1 . H12 . 1.278 no
C1 . H13 . 1.265 no
C1 . H14 . 0.972 no
C1 . H15 . 0.949 no
C1 . H16 . 0.968 no
C18 . C19 . 1.476(7) yes
C18 . H181 . 0.957 no
C18 . H182 . 0.954 no
C18 . H183 . 0.957 no
C55 . H551 . 0.957 no
C55 . H552 . 0.961 no
C55 . H553 . 0.963 no
C19 . H191 . 0.974 no
C19 . H192 . 0.974 no
C19 . C38 . 1.509(6) yes
C19 . H193 . 0.970 no
C19 . H194 . 0.973 no
C38 . H383 . 0.954 no
C38 . H382 . 0.963 no
C38 . H381 . 0.958 no
C56 . H561 . 0.960 no
C56 . H562 . 0.958 no
C56 . H563 . 0.964 no
C75 . H751 . 0.969 no
C75 . H752 . 0.971 no
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
C2 . Fe1 . C3 . 40.5(2) yes
C2 . Fe1 . C4 . 66.6(2) yes
C3 . Fe1 . C4 . 39.6(2) yes
C2 . Fe1 . C5 . 66.5(2) yes
C3 . Fe1 . C5 . 66.6(2) yes
C4 . Fe1 . C5 . 39.1(2) yes
C2 . Fe1 . C6 . 40.1(2) yes
C3 . Fe1 . C6 . 67.4(2) yes
C4 . Fe1 . C6 . 66.1(2) yes
C5 . Fe1 . C6 . 39.3(3) yes
C2 . Fe1 . C7 . 148.6(2) yes
C3 . Fe1 . C7 . 116.2(2) yes
C4 . Fe1 . C7 . 110.0(2) yes
C5 . Fe1 . C7 . 131.8(2) yes
C6 . Fe1 . C7 . 169.7(3) yes
C2 . Fe1 . C8 . 114.7(2) yes
C3 . Fe1 . C8 . 107.69(19) yes
C4 . Fe1 . C8 . 131.7(2) yes
C5 . Fe1 . C8 . 170.4(2) yes
C6 . Fe1 . C8 . 147.3(2) yes
C2 . Fe1 . C9 . 107.0(2) yes
C3 . Fe1 . C9 . 130.7(2) yes
C4 . Fe1 . C9 . 170.0(2) yes
C5 . Fe1 . C9 . 147.0(2) yes
C6 . Fe1 . C9 . 114.4(2) yes
C2 . Fe1 . C10 . 130.1(2) yes
C3 . Fe1 . C10 . 169.7(2) yes
C4 . Fe1 . C10 . 148.1(2) yes
C5 . Fe1 . C10 . 116.0(2) yes
C6 . Fe1 . C10 . 107.7(2) yes
C2 . Fe1 . C11 . 169.5(2) yes
C3 . Fe1 . C11 . 148.7(2) yes
C4 . Fe1 . C11 . 117.7(2) yes
C5 . Fe1 . C11 . 110.2(2) yes
C6 . Fe1 . C11 . 131.1(2) yes
C7 . Fe1 . C8 . 42.5(2) yes
C7 . Fe1 . C9 . 71.12(19) yes
C8 . Fe1 . C9 . 42.61(18) yes
C7 . Fe1 . C10 . 70.2(2) yes
C8 . Fe1 . C10 . 71.10(19) yes
C9 . Fe1 . C10 . 41.8(2) yes
C7 . Fe1 . C11 . 41.0(2) yes
C8 . Fe1 . C11 . 70.3(2) yes
C9 . Fe1 . C11 . 70.0(2) yes
C10 . Fe1 . C11 . 41.2(2) yes
Fe1 . C2 . C3 . 70.8(3) yes
Fe1 . C2 . C6 . 72.4(3) yes
C3 . C2 . C6 . 109.1(5) yes
Fe1 . C2 . H21 . 122.3 no
C3 . C2 . H21 . 124.8 no
C6 . C2 . H21 . 126.1 no
C2 . C3 . Fe1 . 68.7(3) yes
C2 . C3 . C4 . 107.0(5) yes
Fe1 . C3 . C4 . 71.9(3) yes
C2 . C3 . H31 . 126.8 no
Fe1 . C3 . H31 . 125.2 no
C4 . C3 . H31 . 126.2 no
Fe1 . C4 . C3 . 68.5(3) yes
Fe1 . C4 . C5 . 71.2(3) yes
C3 . C4 . C5 . 108.8(5) yes
Fe1 . C4 . H41 . 125.7 no
C3 . C4 . H41 . 124.9 no
C5 . C4 . H41 . 126.3 no
Fe1 . C5 . C4 . 69.7(3) yes
Fe1 . C5 . C6 . 69.4(3) yes
C4 . C5 . C6 . 108.1(5) yes
Fe1 . C5 . H51 . 129.3 no
C4 . C5 . H51 . 126.6 no
C6 . C5 . H51 . 125.2 no
Fe1 . C6 . C5 . 71.3(3) yes
Fe1 . C6 . C2 . 67.5(3) yes
C5 . C6 . C2 . 107.0(5) yes
Fe1 . C6 . H61 . 122.5 no
C5 . C6 . H61 . 125.7 no
C2 . C6 . H61 . 127.1 no
Fe1 . C7 . C8 . 67.9(3) yes
Fe1 . C7 . C11 . 70.0(3) yes
C8 . C7 . C11 . 107.7(5) yes
Fe1 . C7 . H71 . 126.1 no
C8 . C7 . H71 . 126.6 no
C11 . C7 . H71 . 125.7 no
C7 . C8 . Fe1 . 69.6(3) yes
C7 . C8 . C9 . 106.9(4) yes
Fe1 . C8 . C9 . 68.4(3) yes
C7 . C8 . C12 . 127.1(4) yes
Fe1 . C8 . C12 . 127.1(3) yes
C9 . C8 . C12 . 126.0(4) yes
C8 . C9 . Fe1 . 69.0(3) yes
C8 . C9 . C10 . 108.8(4) yes
Fe1 . C9 . C10 . 71.0(3) yes
C8 . C9 . H91 . 124.8 no
Fe1 . C9 . H91 . 125.2 no
C10 . C9 . H91 . 126.5 no
C9 . C10 . Fe1 . 67.2(3) yes
C9 . C10 . C11 . 106.8(4) yes
Fe1 . C10 . C11 . 69.1(3) yes
C9 . C10 . H101 . 126.6 no
Fe1 . C10 . H101 . 126.0 no
C11 . C10 . H101 . 126.5 no
C10 . C11 . C7 . 109.8(5) yes
C10 . C11 . Fe1 . 69.7(3) yes
C7 . C11 . Fe1 . 69.0(3) yes
C10 . C11 . H111 . 124.8 no
C7 . C11 . H111 . 125.3 no
Fe1 . C11 . H111 . 125.4 no
C8 . C12 . C13 . 122.1(4) yes
C8 . C12 . C17 . 120.6(4) yes
C13 . C12 . C17 . 117.3(4) yes
C12 . C13 . C14 . 124.2(4) yes
C12 . C13 . H131 . 117.2 no
C14 . C13 . H131 . 118.5 no
C13 . C14 . C15 . 115.3(4) yes
C13 . C14 . B18 . 123.5(4) yes
C15 . C14 . B18 . 121.1(4) yes
C14 . C15 . C16 . 122.5(4) yes
C14 . C15 . H151 . 117.8 no
C16 . C15 . H151 . 119.8 no
C15 . C16 . C17 . 120.0(4) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 120.6 no
C12 . C17 . C16 . 120.7(4) yes
C12 . C17 . H171 . 120.0 no
C16 . C17 . H171 . 119.3 no
C14 . B18 . F19 . 106.3(4) yes
C14 . B18 . C20 . 104.8(3) yes
F19 . B18 . C20 . 110.1(4) yes
C14 . B18 . C29 . 119.2(4) yes
F19 . B18 . C29 . 102.1(3) yes
C20 . B18 . C29 . 113.9(4) yes
B18 . C20 . C21 . 123.4(4) yes
B18 . C20 . C25 . 120.5(4) yes
C21 . C20 . C25 . 116.0(4) yes
C20 . C21 . C22 . 121.5(4) yes
C20 . C21 . C28 . 123.1(4) yes
C22 . C21 . C28 . 115.4(4) yes
C21 . C22 . C23 . 122.6(4) yes
C21 . C22 . H221 . 118.3 no
C23 . C22 . H221 . 119.1 no
C22 . C23 . C24 . 116.1(4) yes
C22 . C23 . C27 . 122.1(5) yes
C24 . C23 . C27 . 121.8(5) yes
C23 . C24 . C25 . 122.8(4) yes
C23 . C24 . H241 . 117.5 no
C25 . C24 . H241 . 119.7 no
C20 . C25 . C24 . 120.9(4) yes
C20 . C25 . C26 . 122.4(4) yes
C24 . C25 . C26 . 116.7(4) yes
C25 . C26 . H261 . 107.7 no
C25 . C26 . H262 . 111.3 no
H261 . C26 . H262 . 109.3 no
C25 . C26 . H263 . 109.1 no
H261 . C26 . H263 . 110.6 no
H262 . C26 . H263 . 108.8 no
C23 . C27 . H273 . 108.7 no
C23 . C27 . H272 . 111.0 no
H273 . C27 . H272 . 107.8 no
C23 . C27 . H271 . 111.1 no
H273 . C27 . H271 . 109.7 no
H272 . C27 . H271 . 108.5 no
C21 . C28 . H281 . 109.9 no
C21 . C28 . H282 . 109.1 no
H281 . C28 . H282 . 108.4 no
C21 . C28 . H283 . 111.0 no
H281 . C28 . H283 . 110.4 no
H282 . C28 . H283 . 107.9 no
B18 . C29 . C30 . 117.7(4) yes
B18 . C29 . C34 . 127.1(4) yes
C30 . C29 . C34 . 115.1(4) yes
C29 . C30 . C31 . 121.3(4) yes
C29 . C30 . C37 . 123.0(4) yes
C31 . C30 . C37 . 115.6(4) yes
C30 . C31 . C32 . 122.3(5) yes
C30 . C31 . H311 . 118.5 no
C32 . C31 . H311 . 119.2 no
C31 . C32 . C33 . 117.5(5) yes
C31 . C32 . C36 . 120.9(6) yes
C33 . C32 . C36 . 121.6(5) yes
C32 . C33 . C34 . 121.8(5) yes
C32 . C33 . H331 . 119.0 no
C34 . C33 . H331 . 119.2 no
C29 . C34 . C33 . 122.0(5) yes
C29 . C34 . C35 . 122.5(4) yes
C33 . C34 . C35 . 115.5(4) yes
C34 . C35 . H353 . 109.1 no
C34 . C35 . H352 . 109.8 no
H353 . C35 . H352 . 109.9 no
C34 . C35 . H351 . 109.5 no
H353 . C35 . H351 . 108.3 no
H352 . C35 . H351 . 110.1 no
C32 . C36 . H361 . 110.1 no
C32 . C36 . H362 . 110.3 no
H361 . C36 . H362 . 108.5 no
C32 . C36 . H363 . 110.9 no
H361 . C36 . H363 . 108.2 no
H362 . C36 . H363 . 108.8 no
C30 . C37 . H371 . 110.4 no
C30 . C37 . H372 . 111.8 no
H371 . C37 . H372 . 109.7 no
C30 . C37 . H373 . 108.9 no
H371 . C37 . H373 . 107.2 no
H372 . C37 . H373 . 108.8 no
C39 . Fe38 . C40 . 40.6(3) yes
C39 . Fe38 . C41 . 69.6(3) yes
C40 . Fe38 . C41 . 40.9(3) yes
C39 . Fe38 . C42 . 70.6(3) yes
C40 . Fe38 . C42 . 69.6(3) yes
C41 . Fe38 . C42 . 41.8(4) yes
C39 . Fe38 . C43 . 42.2(3) yes
C40 . Fe38 . C43 . 69.8(2) yes
C41 . Fe38 . C43 . 70.7(3) yes
C42 . Fe38 . C43 . 42.3(4) yes
C39 . Fe38 . C44 . 143.6(2) yes
C40 . Fe38 . C44 . 175.8(2) yes
C41 . Fe38 . C44 . 136.1(2) yes
C42 . Fe38 . C44 . 110.0(2) yes
C43 . Fe38 . C44 . 112.9(2) yes
C39 . Fe38 . C45 . 113.1(2) yes
C40 . Fe38 . C45 . 142.5(2) yes
C41 . Fe38 . C45 . 176.5(3) yes
C42 . Fe38 . C45 . 136.2(3) yes
C43 . Fe38 . C45 . 109.6(3) yes
C39 . Fe38 . C46 . 109.7(2) yes
C40 . Fe38 . C46 . 113.4(2) yes
C41 . Fe38 . C46 . 142.4(3) yes
C42 . Fe38 . C46 . 175.8(3) yes
C43 . Fe38 . C46 . 135.3(3) yes
C39 . Fe38 . C47 . 134.9(2) yes
C40 . Fe38 . C47 . 111.0(2) yes
C41 . Fe38 . C47 . 113.8(3) yes
C42 . Fe38 . C47 . 143.3(3) yes
C43 . Fe38 . C47 . 174.3(3) yes
C39 . Fe38 . C48 . 174.3(3) yes
C40 . Fe38 . C48 . 136.4(2) yes
C41 . Fe38 . C48 . 111.0(3) yes
C42 . Fe38 . C48 . 113.8(3) yes
C43 . Fe38 . C48 . 143.5(3) yes
C44 . Fe38 . C45 . 40.42(18) yes
C44 . Fe38 . C46 . 67.16(19) yes
C45 . Fe38 . C46 . 39.7(2) yes
C44 . Fe38 . C47 . 66.7(2) yes
C45 . Fe38 . C47 . 66.2(2) yes
C46 . Fe38 . C47 . 39.1(2) yes
C44 . Fe38 . C48 . 39.7(2) yes
C45 . Fe38 . C48 . 66.6(2) yes
C46 . Fe38 . C48 . 66.2(2) yes
C47 . Fe38 . C48 . 39.4(2) yes
Fe38 . C39 . C40 . 70.6(3) yes
Fe38 . C39 . C43 . 67.8(3) yes
C40 . C39 . C43 . 108.0(6) yes
Fe38 . C39 . H391 . 127.9 no
C40 . C39 . H391 . 125.0 no
C43 . C39 . H391 . 127.0 no
C39 . C40 . Fe38 . 68.9(3) yes
C39 . C40 . C41 . 109.1(6) yes
Fe38 . C40 . C41 . 68.7(3) yes
C39 . C40 . H401 . 123.5 no
Fe38 . C40 . H401 . 127.3 no
C41 . C40 . H401 . 127.4 no
C40 . C41 . Fe38 . 70.3(4) yes
C40 . C41 . C42 . 108.0(6) yes
Fe38 . C41 . C42 . 68.4(4) yes
C40 . C41 . H411 . 126.1 no
Fe38 . C41 . H411 . 127.0 no
C42 . C41 . H411 . 125.9 no
C41 . C42 . Fe38 . 69.8(4) yes
C41 . C42 . C43 . 107.5(6) yes
Fe38 . C42 . C43 . 68.4(3) yes
C41 . C42 . H421 . 125.5 no
Fe38 . C42 . H421 . 125.2 no
C43 . C42 . H421 . 126.9 no
C39 . C43 . C42 . 107.4(6) yes
C39 . C43 . Fe38 . 70.0(3) yes
C42 . C43 . Fe38 . 69.3(4) yes
C39 . C43 . H431 . 126.6 no
C42 . C43 . H431 . 126.0 no
Fe38 . C43 . H431 . 125.5 no
Fe38 . C44 . C45 . 68.8(2) yes
Fe38 . C44 . C48 . 70.3(3) yes
C45 . C44 . C48 . 106.3(4) yes
Fe38 . C44 . C49 . 123.8(3) yes
C45 . C44 . C49 . 126.7(4) yes
C48 . C44 . C49 . 127.0(4) yes
C44 . C45 . Fe38 . 70.7(3) yes
C44 . C45 . C46 . 109.0(5) yes
Fe38 . C45 . C46 . 71.7(3) yes
C44 . C45 . H451 . 125.4 no
Fe38 . C45 . H451 . 123.3 no
C46 . C45 . H451 . 125.6 no
Fe38 . C46 . C45 . 68.7(3) yes
Fe38 . C46 . C47 . 70.6(3) yes
C45 . C46 . C47 . 107.6(5) yes
Fe38 . C46 . H461 . 123.6 no
C45 . C46 . H461 . 126.9 no
C47 . C46 . H461 . 125.5 no
Fe38 . C47 . C46 . 70.3(3) yes
Fe38 . C47 . C48 . 69.7(3) yes
C46 . C47 . C48 . 108.4(5) yes
Fe38 . C47 . H471 . 126.2 no
C46 . C47 . H471 . 125.0 no
C48 . C47 . H471 . 126.6 no
Fe38 . C48 . C44 . 70.0(3) yes
Fe38 . C48 . C47 . 70.8(3) yes
C44 . C48 . C47 . 108.8(5) yes
Fe38 . C48 . H481 . 125.4 no
C44 . C48 . H481 . 125.3 no
C47 . C48 . H481 . 125.9 no
C44 . C49 . C50 . 120.8(4) yes
C44 . C49 . C54 . 120.7(4) yes
C50 . C49 . C54 . 118.5(4) yes
C49 . C50 . C51 . 122.3(4) yes
C49 . C50 . H501 . 118.9 no
C51 . C50 . H501 . 118.7 no
C50 . C51 . C52 . 116.1(4) yes
C50 . C51 . B55 . 124.1(4) yes
C52 . C51 . B55 . 119.8(4) yes
C51 . C52 . C53 . 122.2(4) yes
C51 . C52 . H521 . 118.7 no
C53 . C52 . H521 . 119.0 no
C52 . C53 . C54 . 120.2(4) yes
C52 . C53 . H531 . 119.1 no
C54 . C53 . H531 . 120.7 no
C49 . C54 . C53 . 120.6(5) yes
C49 . C54 . H541 . 120.4 no
C53 . C54 . H541 . 119.0 no
C51 . B55 . F56 . 105.5(3) yes
C51 . B55 . C57 . 109.5(3) yes
F56 . B55 . C57 . 109.1(3) yes
C51 . B55 . C66 . 116.1(4) yes
F56 . B55 . C66 . 102.3(3) yes
C57 . B55 . C66 . 113.7(3) yes
B55 . C57 . C58 . 121.0(4) yes
B55 . C57 . C62 . 123.3(4) yes
C58 . C57 . C62 . 115.7(4) yes
C57 . C58 . C59 . 121.0(4) yes
C57 . C58 . C65 . 122.3(4) yes
C59 . C58 . C65 . 116.6(4) yes
C58 . C59 . C60 . 122.2(5) yes
C58 . C59 . H591 . 118.3 no
C60 . C59 . H591 . 119.5 no
C59 . C60 . C61 . 117.0(4) yes
C59 . C60 . C64 . 121.0(6) yes
C61 . C60 . C64 . 121.9(6) yes
C60 . C61 . C62 . 122.1(5) yes
C60 . C61 . H611 . 119.0 no
C62 . C61 . H611 . 118.9 no
C61 . C62 . C57 . 121.6(5) yes
C61 . C62 . C63 . 115.1(4) yes
C57 . C62 . C63 . 123.3(4) yes
C62 . C63 . H631 . 111.1 no
C62 . C63 . H632 . 109.6 no
H631 . C63 . H632 . 109.0 no
C62 . C63 . H633 . 108.4 no
H631 . C63 . H633 . 110.0 no
H632 . C63 . H633 . 108.8 no
C60 . C64 . H641 . 111.6 no
C60 . C64 . H642 . 108.4 no
H641 . C64 . H642 . 108.8 no
C60 . C64 . H643 . 109.8 no
H641 . C64 . H643 . 109.2 no
H642 . C64 . H643 . 109.1 no
C58 . C65 . H651 . 109.5 no
C58 . C65 . H652 . 109.0 no
H651 . C65 . H652 . 108.6 no
C58 . C65 . H653 . 112.8 no
H651 . C65 . H653 . 108.9 no
H652 . C65 . H653 . 108.0 no
B55 . C66 . C67 . 117.4(4) yes
B55 . C66 . C71 . 127.8(4) yes
C67 . C66 . C71 . 114.7(4) yes
C66 . C67 . C68 . 122.2(5) yes
C66 . C67 . C74 . 122.6(4) yes
C68 . C67 . C74 . 115.2(4) yes
C67 . C68 . C69 . 122.4(5) yes
C67 . C68 . H681 . 119.5 no
C69 . C68 . H681 . 118.2 no
C68 . C69 . C70 . 116.6(5) yes
C68 . C69 . C73 . 122.5(6) yes
C70 . C69 . C73 . 120.9(5) yes
C69 . C70 . C71 . 122.2(5) yes
C69 . C70 . H701 . 118.4 no
C71 . C70 . H701 . 119.4 no
C66 . C71 . C70 . 121.9(5) yes
C66 . C71 . C72 . 123.4(4) yes
C70 . C71 . C72 . 114.7(4) yes
C71 . C72 . H721 . 108.3 no
C71 . C72 . H722 . 109.2 no
H721 . C72 . H722 . 109.9 no
C71 . C72 . H723 . 110.6 no
H721 . C72 . H723 . 109.4 no
H722 . C72 . H723 . 109.4 no
C69 . C73 . H731 . 111.4 no
C69 . C73 . H732 . 110.2 no
H731 . C73 . H732 . 109.6 no
C69 . C73 . H733 . 109.7 no
H731 . C73 . H733 . 108.4 no
H732 . C73 . H733 . 107.4 no
C67 . C74 . H741 . 109.2 no
C67 . C74 . H742 . 110.2 no
H741 . C74 . H742 . 108.1 no
C67 . C74 . H743 . 109.5 no
H741 . C74 . H743 . 109.3 no
H742 . C74 . H743 . 110.6 no
C76 . N75 . C80 . 105.6(3) yes
C76 . N75 . C84 . 110.9(4) yes
C80 . N75 . C84 . 111.2(4) yes
C76 . N75 . C87 . 111.2(3) yes
C80 . N75 . C87 . 112.1(4) yes
C84 . N75 . C87 . 106.0(3) yes
N75 . C76 . C77 . 114.1(4) yes
N75 . C76 . H761 . 106.1 no
C77 . C76 . H761 . 106.8 no
N75 . C76 . H762 . 108.8 no
C77 . C76 . H762 . 110.9 no
H761 . C76 . H762 . 110.1 no
C76 . C77 . C78 . 110.4(4) yes
C76 . C77 . H771 . 111.0 no
C78 . C77 . H771 . 108.6 no
C76 . C77 . H772 . 110.2 no
C78 . C77 . H772 . 108.3 no
H771 . C77 . H772 . 108.2 no
C77 . C78 . C79 . 112.7(4) yes
C77 . C78 . H781 . 107.8 no
C79 . C78 . H781 . 108.3 no
C77 . C78 . H782 . 110.1 no
C79 . C78 . H782 . 109.4 no
H781 . C78 . H782 . 108.3 no
C78 . C79 . H791 . 109.6 no
C78 . C79 . H792 . 110.5 no
H791 . C79 . H792 . 109.3 no
C78 . C79 . H793 . 110.4 no
H791 . C79 . H793 . 108.5 no
H792 . C79 . H793 . 108.5 no
N75 . C80 . C81 . 114.2(4) yes
N75 . C80 . H801 . 108.8 no
C81 . C80 . H801 . 106.8 no
N75 . C80 . H802 . 108.7 no
C81 . C80 . H802 . 108.8 no
H801 . C80 . H802 . 109.4 no
C80 . C81 . C82 . 109.8(5) yes
C80 . C81 . H811 . 108.4 no
C82 . C81 . H811 . 110.6 no
C80 . C81 . H812 . 108.8 no
C82 . C81 . H812 . 109.3 no
H811 . C81 . H812 . 109.9 no
C81 . C82 . C83 . 111.5(6) yes
C81 . C82 . H821 . 107.7 no
C83 . C82 . H821 . 107.3 no
C81 . C82 . H822 . 110.0 no
C83 . C82 . H822 . 111.3 no
H821 . C82 . H822 . 108.9 no
C82 . C83 . H833 . 109.4 no
C82 . C83 . H832 . 109.7 no
H833 . C83 . H832 . 110.7 no
C82 . C83 . H831 . 107.3 no
H833 . C83 . H831 . 110.2 no
H832 . C83 . H831 . 109.5 no
N75 . C84 . C85 . 117.3(3) yes
N75 . C84 . H841 . 107.9 no
C85 . C84 . H841 . 107.6 no
N75 . C84 . H842 . 107.0 no
C85 . C84 . H842 . 107.6 no
H841 . C84 . H842 . 109.3 no
C84 . C85 . C19 . 114.93(5) yes
C84 . C85 . H851 . 109.2 no
C19 . C85 . H851 . 109.5 no
C84 . C85 . H852 . 107.3 no
C19 . C85 . H852 . 107.3 no
H851 . C85 . H852 . 108.5 no
N75 . C87 . C88 . 114.6(4) yes
N75 . C87 . H871 . 109.0 no
C88 . C87 . H871 . 109.7 no
N75 . C87 . H872 . 106.0 no
C88 . C87 . H872 . 107.2 no
H871 . C87 . H872 . 110.3 no
C87 . C88 . C89 . 110.7(4) yes
C87 . C88 . H881 . 109.3 no
C89 . C88 . H881 . 107.9 no
C87 . C88 . H882 . 109.4 no
C89 . C88 . H882 . 109.2 no
H881 . C88 . H882 . 110.3 no
C88 . C89 . C90 . 114.1(5) yes
C88 . C89 . H891 . 107.5 no
C90 . C89 . H891 . 109.4 no
C88 . C89 . H892 . 107.2 no
C90 . C89 . H892 . 108.8 no
H891 . C89 . H892 . 109.8 no
C89 . C90 . H901 . 107.9 no
C89 . C90 . H902 . 108.9 no
H901 . C90 . H902 . 110.4 no
C89 . C90 . H903 . 108.5 no
H901 . C90 . H903 . 110.6 no
H902 . C90 . H903 . 110.5 no
C92 . N91 . C96 . 106.2(3) yes
C92 . N91 . C100 . 112.0(4) yes
C96 . N91 . C100 . 111.9(4) yes
C92 . N91 . C103 . 111.4(4) yes
C96 . N91 . C103 . 111.7(4) yes
C100 . N91 . C103 . 103.8(3) yes
N91 . C92 . C93 . 116.1(4) yes
N91 . C92 . H921 . 106.9 no
C93 . C92 . H921 . 110.0 no
N91 . C92 . H922 . 107.0 no
C93 . C92 . H922 . 107.9 no
H921 . C92 . H922 . 108.8 no
C92 . C93 . C94 . 110.6(5) yes
C92 . C93 . H931 . 109.9 no
C94 . C93 . H931 . 109.5 no
C92 . C93 . H932 . 109.6 no
C94 . C93 . H932 . 109.2 no
H931 . C93 . H932 . 107.9 no
C93 . C94 . C95 . 114.1(6) yes
C93 . C94 . H941 . 108.3 no
C95 . C94 . H941 . 107.7 no
C93 . C94 . H942 . 108.6 no
C95 . C94 . H942 . 108.7 no
H941 . C94 . H942 . 109.4 no
C94 . C95 . H951 . 110.4 no
C94 . C95 . H952 . 108.5 no
H951 . C95 . H952 . 109.8 no
C94 . C95 . H953 . 109.3 no
H951 . C95 . H953 . 109.5 no
H952 . C95 . H953 . 109.3 no
N91 . C96 . C97 . 115.4(4) yes
N91 . C96 . H961 . 107.9 no
C97 . C96 . H961 . 108.1 no
N91 . C96 . H962 . 106.9 no
C97 . C96 . H962 . 109.0 no
H961 . C96 . H962 . 109.5 no
C96 . C97 . C98 . 110.5(4) yes
C96 . C97 . H971 . 110.0 no
C98 . C97 . H971 . 108.4 no
C96 . C97 . H972 . 110.9 no
C98 . C97 . H972 . 109.0 no
H971 . C97 . H972 . 107.9 no
C97 . C98 . C99 . 112.7(4) yes
C97 . C98 . H981 . 109.2 no
C99 . C98 . H981 . 109.0 no
C97 . C98 . H982 . 108.8 no
C99 . C98 . H982 . 107.1 no
H981 . C98 . H982 . 110.0 no
C98 . C99 . H991 . 111.0 no
C98 . C99 . H992 . 109.1 no
H991 . C99 . H992 . 107.6 no
C98 . C99 . H993 . 111.4 no
H991 . C99 . H993 . 109.0 no
H992 . C99 . H993 . 108.6 no
N91 . C100 . C101 . 115.1(4) yes
N91 . C100 . H1001 . 107.7 no
C101 . C100 . H1001 . 107.4 no
N91 . C100 . H1002 . 108.7 no
C101 . C100 . H1002 . 108.7 no
H1001 . C100 . H1002 . 109.2 no
C100 . C101 . C75 . 115.7(6) yes
C100 . C101 . H1011 . 108.3 no
C75 . C101 . H1011 . 108.9 no
C100 . C101 . H1012 . 107.9 no
C75 . C101 . H1012 . 106.6 no
H1011 . C101 . H1012 . 109.3 no
C100 . C101 . C102 . 110.7(5) yes
C100 . C101 . H1013 . 108.3 no
C102 . C101 . H1013 . 109.0 no
C100 . C101 . H1014 . 109.1 no
C102 . C101 . H1014 . 109.9 no
H1013 . C101 . H1014 . 109.7 no
C101 . C102 . C1 . 120.54(7) yes
C101 . C102 . H1021 . 107.3 no
C1 . C102 . H1021 . 106.1 no
C101 . C102 . H1022 . 106.7 no
C1 . C102 . H1022 . 106.1 no
H1021 . C102 . H1022 . 109.9 no
N91 . C103 . C104 . 114.7(4) yes
N91 . C103 . H1031 . 108.9 no
C104 . C103 . H1031 . 109.1 no
N91 . C103 . H1032 . 106.0 no
C104 . C103 . H1032 . 109.2 no
H1031 . C103 . H1032 . 108.7 no
C103 . C104 . C105 . 109.5(6) yes
C103 . C104 . H1041 . 110.3 no
C105 . C104 . H1041 . 108.7 no
C103 . C104 . H1042 . 109.0 no
C105 . C104 . H1042 . 109.7 no
H1041 . C104 . H1042 . 109.7 no
C104 . C105 . C55 . 108.9(8) yes
C104 . C105 . H1051 . 109.8 no
C55 . C105 . H1051 . 110.4 no
C104 . C105 . H1052 . 109.6 no
C55 . C105 . H1052 . 108.8 no
H1051 . C105 . H1052 . 109.3 no
C104 . C105 . C56 . 132.2(12) yes
C104 . C105 . H1053 . 104.1 no
C56 . C105 . H1053 . 101.3 no
C104 . C105 . H1054 . 103.9 no
C56 . C105 . H1054 . 104.7 no
H1053 . C105 . H1054 . 109.5 no
C75 . C1 . H11 . 103.0 no
C75 . C1 . H12 . 103.0 no
H11 . C1 . H12 . 113.7 no
C75 . C1 . H13 . 105.7 no
H11 . C1 . H13 . 114.6 no
H12 . C1 . H13 . 114.8 no
C102 . C1 . H14 . 106.1 no
C102 . C1 . H15 . 108.9 no
H14 . C1 . H15 . 110.3 no
C102 . C1 . H16 . 108.2 no
H14 . C1 . H16 . 108.8 no
H15 . C1 . H16 . 114.2 no
C19 . C18 . H181 . 106.6 no
C19 . C18 . H182 . 107.5 no
H181 . C18 . H182 . 111.1 no
C19 . C18 . H183 . 109.2 no
H181 . C18 . H183 . 111.4 no
H182 . C18 . H183 . 110.8 no
C105 . C55 . H551 . 110.6 no
C105 . C55 . H552 . 108.3 no
H551 . C55 . H552 . 109.2 no
C105 . C55 . H553 . 110.5 no
H551 . C55 . H553 . 108.9 no
H552 . C55 . H553 . 109.2 no
C18 . C19 . C85 . 114.95(7) yes
C18 . C19 . H191 . 109.1 no
C85 . C19 . H191 . 108.4 no
C18 . C19 . H192 . 106.4 no
C85 . C19 . H192 . 108.6 no
H191 . C19 . H192 . 109.2 no
C85 . C19 . C38 . 115.03(7) yes
C85 . C19 . H193 . 107.0 no
C38 . C19 . H193 . 106.4 no
C85 . C19 . H194 . 110.0 no
C38 . C19 . H194 . 108.7 no
H193 . C19 . H194 . 109.6 no
C19 . C38 . H383 . 108.9 no
C19 . C38 . H382 . 110.2 no
H383 . C38 . H382 . 109.1 no
C19 . C38 . H381 . 109.4 no
H383 . C38 . H381 . 108.8 no
H382 . C38 . H381 . 110.3 no
C105 . C56 . H561 . 111.2 no
C105 . C56 . H562 . 110.7 no
H561 . C56 . H562 . 110.2 no
C105 . C56 . H563 . 105.9 no
H561 . C56 . H563 . 109.3 no
H562 . C56 . H563 . 109.5 no
C101 . C75 . C1 . 120.57(7) yes
C101 . C75 . H751 . 107.6 no
C1 . C75 . H751 . 107.2 no
C101 . C75 . H752 . 107.0 no
C1 . C75 . H752 . 104.7 no
H751 . C75 . H752 . 109.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C84 . H842 . C2 1_565 140.88(18) 0.965 2.547 3.351(9) yes
C38 . H191 . C85 . 125.8(10) 0.745 2.007 2.516(9) yes
C38 . H191 . C19 . 122.2(13) 0.745 0.974 1.509(9) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 22/11/14 at 13:53:14
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,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   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 273,X'S) H   ( 272,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 353,X'S) H   ( 352,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) H   ( 633,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) H   ( 643,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) H   ( 653,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) H   ( 723,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) H   ( 733,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) H   ( 742,X'S) H   ( 743,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) H   ( 782,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) H   ( 793,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) H   ( 812,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) 
RIDE C   (  83,X'S) H   ( 833,X'S) H   ( 832,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) H   ( 842,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 852,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) H   ( 872,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) H   ( 882,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) H   ( 892,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) H   ( 902,X'S) H   ( 903,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) H   ( 922,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) H   ( 942,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) H   ( 953,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) H   ( 962,X'S) 
RIDE C   (  97,X'S) H   ( 971,X'S) H   ( 972,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) H   ( 982,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) H   ( 992,X'S) H   ( 993,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) H   (1002,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) H   (1013,X'S) H   (1014,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) H   (1032,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) H   (1042,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) H   (1052,X'S) H   (1053,X'S) H   (1054,X'S) 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) H   (  13,X'S) H   (  14,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) H   ( 553,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) H   ( 194,X'S) 
RIDE C   (  38,X'S) H   ( 383,X'S) H   ( 382,X'S) H   ( 381,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) H   ( 563,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) H   ( 752,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 22/11/14 at 13:53:14
#
#LIST     16                                                                    
SAME  C(84)  C(85)  C(19)  C(38) AND 
CONT  C(38)  C(19)  C(85)  C(84) AND 
CONT  C(84)  C(85)  C(19)  C(18) AND 
CONT  C(18)  C(19)  C(85)  C(84) 
DELU 0.01 C(84) C(85)  C(19)  C(38) AND 
CONT  C(38)  C(19)  C(85) C(84) AND 
CONT  C(84)  C(85)  C(19)  C(18) AND 
CONT  C(18)  C(19)  C(85)  C(84) 
SAME  C(101)  C(102)  C(1) AND 
CONT  C(1)  C(102)  C(101) AND 
CONT  C(101)  C(75)  C(1) AND 
CONT  C(1)  C(75)  C(101) 
DELU 0.01 C(101)  C(102)  C(1) AND 
CONT  C(1)  C(102)  C(101) AND 
CONT  C(101)  C(75)  C(1) AND 
CONT  C(1)  C(75)  C(101) 
SIMU 0.01 C(101)  C(102)  C(1) AND 
CONT  C(1)  C(102)  C(101) AND 
CONT  C(101)  C(75)  C(1) AND 
CONT  C(1)  C(75)  C(101) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIa
_database_code_depnum_ccdc_archive 'CCDC 1063454'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_date             13-04-11
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title '007rt12  in P -1'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   7.45110(10)
_cell_length_b                   11.4935(2)
_cell_length_c                   16.8162(3)
_cell_angle_alpha                71.4209(8)
_cell_angle_beta                 83.5154(8)
_cell_angle_gamma                77.8551(8)
_cell_volume                     1332.88(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
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'
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'


_cell_formula_units_Z            2

# Given Formula = C22.50 H20 B0.50 Fe0.50 
# Dc =      0.81 Fooo =    540.00 Mu =      3.03 M =    323.74
# Found Formula = C34 H35 B1 Fe1 
# Dc =      1.27 FOOO =    540.00 Mu =      5.87 M =    510.31

_chemical_formula_sum            'C34 H35 B1 Fe1'
_chemical_formula_moiety         'C34 H35 B1 Fe1'
_chemical_compound_source        .
_chemical_formula_weight         510.31


_cell_measurement_reflns_used    5313
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.140
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             540
_exptl_absorpt_coefficient_mu    0.587

# Sheldrick geometric approximatio 0.91 0.92 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.92
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            35607
_reflns_number_total             6037
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 10512 
# Number of reflections with Friedels Law is 6037 
# Theoretical number of reflections is about 6098 


_diffrn_reflns_theta_min         5.123
_diffrn_reflns_theta_max         27.458
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        25.262
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              -13
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.05
_oxford_diffrn_Wilson_scale      3.17

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.54
_refine_diff_density_max         0.53


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         6037
_refine_ls_number_restraints     180
_refine_ls_number_parameters     371
_oxford_refine_ls_R_factor_ref   0.0659
_refine_ls_wR_factor_ref         0.1117
_refine_ls_goodness_of_fit_ref   0.9290
_refine_ls_shift/su_max          0.0028520
_refine_ls_shift/su_mean         0.0001598


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6037
_refine_ls_R_factor_all          0.0659
_refine_ls_wR_factor_all         0.1117

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4693
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_gt          0.0927

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 9.39 12.7 5.81 1.55 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
_atom_site_attached_hydrogens
C40 C 0.9728(6) 0.1551(4) 0.4642(6) 0.0390 0.743(17) Uani D . P 1 1 .
C41 C 1.0654(8) 0.2078(6) 0.5091(2) 0.0381 0.743(17) Uani D . P 1 1 .
C42 C 1.1912(9) 0.2757(7) 0.4525(4) 0.0373 0.743(17) Uani D . P 1 1 .
C43 C 1.1753(9) 0.2651(7) 0.3719(3) 0.0418 0.743(17) Uani D . P 1 1 .
C44 C 1.0418(8) 0.1890(7) 0.3800(5) 0.0427 0.743(17) Uani D . P 1 1 .
C45 C 0.9875(18) 0.1597(12) 0.4260(14) 0.0340 0.257(17) Uani D . P 1 2 .
C46 C 1.041(2) 0.1815(16) 0.4969(8) 0.0351 0.257(17) Uani D . P 1 2 .
C47 C 1.174(3) 0.260(2) 0.4703(9) 0.0333 0.257(17) Uani D . P 1 2 .
C48 C 1.207(2) 0.2835(16) 0.3823(9) 0.0325 0.257(17) Uani D . P 1 2 .
C49 C 1.086(2) 0.2250(15) 0.3552(8) 0.0318 0.257(17) Uani D . P 1 2 .
Fe1 Fe 0.93004(5) 0.34605(3) 0.41267(2) 0.0243 1.0000 Uani . . . . . .
C2 C 0.8622(3) 0.5189(2) 0.32809(15) 0.0250 1.0000 Uani . . . . . .
C3 C 0.8715(3) 0.5299(2) 0.40930(15) 0.0264 1.0000 Uani . . . . . .
C4 C 0.7423(3) 0.4637(2) 0.46404(15) 0.0273 1.0000 Uani . . . . . .
C5 C 0.6532(3) 0.4115(2) 0.41650(15) 0.0243 1.0000 Uani . . . . . .
C6 C 0.7257(3) 0.4468(2) 0.33140(15) 0.0221 1.0000 Uani . . . . . .
C7 C 0.6613(3) 0.4177(2) 0.26129(15) 0.0238 1.0000 Uani . . . . . .
C8 C 0.6248(3) 0.5105(2) 0.18289(15) 0.0245 1.0000 Uani . . . . . .
C9 C 0.5611(4) 0.4742(2) 0.12005(16) 0.0317 1.0000 Uani . . . . . .
C10 C 0.5270(4) 0.3552(3) 0.13369(18) 0.0361 1.0000 Uani . . . . . .
C11 C 0.5639(4) 0.2658(3) 0.21100(18) 0.0337 1.0000 Uani . . . . . .
C12 C 0.6305(4) 0.2975(2) 0.27342(17) 0.0289 1.0000 Uani . . . . . .
B13 B 0.6353(4) 0.6538(3) 0.15897(17) 0.0236 1.0000 Uani . . . . . .
C14 C 0.5877(3) 0.7324(2) 0.22312(14) 0.0228 1.0000 Uani . . . . . .
C15 C 0.6990(3) 0.8188(2) 0.22423(15) 0.0248 1.0000 Uani . . . . . .
C16 C 0.8618(4) 0.8456(3) 0.16383(18) 0.0345 1.0000 Uani . . . . . .
C17 C 0.6619(4) 0.8814(2) 0.28496(16) 0.0289 1.0000 Uani . . . . . .
C18 C 0.5163(4) 0.8658(2) 0.34400(16) 0.0299 1.0000 Uani . . . . . .
C19 C 0.4772(4) 0.9382(3) 0.40679(19) 0.0407 1.0000 Uani . . . . . .
C20 C 0.4034(4) 0.7853(2) 0.34066(16) 0.0301 1.0000 Uani . . . . . .
C21 C 0.4366(3) 0.7193(2) 0.28217(15) 0.0260 1.0000 Uani . . . . . .
C22 C 0.2998(4) 0.6386(3) 0.28314(17) 0.0310 1.0000 Uani . . . . . .
C23 C 0.6847(3) 0.7193(2) 0.06361(15) 0.0248 1.0000 Uani . . . . . .
C24 C 0.5531(3) 0.8133(2) 0.01350(15) 0.0252 1.0000 Uani . . . . . .
C25 C 0.6014(4) 0.8781(2) -0.06878(16) 0.0288 1.0000 Uani . . . . . .
C26 C 0.7769(4) 0.8522(2) -0.10412(16) 0.0300 1.0000 Uani . . . . . .
C27 C 0.8269(5) 0.9258(3) -0.19261(17) 0.0418 1.0000 Uani . . . . . .
C28 C 0.9045(4) 0.7560(2) -0.05609(16) 0.0307 1.0000 Uani . . . . . .
C29 C 0.8605(4) 0.6886(2) 0.02663(16) 0.0276 1.0000 Uani . . . . . .
C30 C 1.0071(4) 0.5856(3) 0.07493(18) 0.0344 1.0000 Uani . . . . . .
C31 C 0.3559(4) 0.8396(3) 0.04614(17) 0.0317 1.0000 Uani . . . . . .
H401 H 0.8756 0.1070 0.4865 0.0463 0.743(17) Uiso R . P 1 1 .
H411 H 1.0404 0.2034 0.5682 0.0450 0.743(17) Uiso R . P 1 1 .
H421 H 1.2682 0.3241 0.4666 0.0442 0.743(17) Uiso R . P 1 1 .
H431 H 1.2426 0.3042 0.3204 0.0503 0.743(17) Uiso R . P 1 1 .
H441 H 1.0007 0.1673 0.3347 0.0508 0.743(17) Uiso R . P 1 1 .
H451 H 0.8967 0.1087 0.4271 0.0421 0.257(17) Uiso R . P 1 2 .
H461 H 0.9956 0.1493 0.5551 0.0430 0.257(17) Uiso R . P 1 2 .
H471 H 1.2345 0.2923 0.5057 0.0399 0.257(17) Uiso R . P 1 2 .
H481 H 1.2897 0.3357 0.3455 0.0391 0.257(17) Uiso R . P 1 2 .
H491 H 1.0745 0.2257 0.2977 0.0391 0.257(17) Uiso R . P 1 2 .
H21 H 0.9378 0.5526 0.2782 0.0299 1.0000 Uiso R . . . . .
H31 H 0.9552 0.5733 0.4253 0.0317 1.0000 Uiso R . . . . .
H41 H 0.7178 0.4550 0.5238 0.0325 1.0000 Uiso R . . . . .
H51 H 0.5581 0.3615 0.4382 0.0289 1.0000 Uiso R . . . . .
H91 H 0.5411 0.5327 0.0662 0.0379 1.0000 Uiso R . . . . .
H101 H 0.4792 0.3353 0.0912 0.0437 1.0000 Uiso R . . . . .
H111 H 0.5417 0.1841 0.2213 0.0413 1.0000 Uiso R . . . . .
H121 H 0.6536 0.2380 0.3257 0.0348 1.0000 Uiso R . . . . .
H161 H 0.9198 0.9042 0.1776 0.0526 1.0000 Uiso R . . . . .
H162 H 0.9524 0.7704 0.1671 0.0525 1.0000 Uiso R . . . . .
H163 H 0.8248 0.8811 0.1065 0.0520 1.0000 Uiso R . . . . .
H171 H 0.7391 0.9367 0.2849 0.0349 1.0000 Uiso R . . . . .
H193 H 0.4529 0.8849 0.4624 0.0617 1.0000 Uiso R . . . . .
H192 H 0.5795 0.9765 0.4085 0.0619 1.0000 Uiso R . . . . .
H191 H 0.3709 1.0022 0.3915 0.0613 1.0000 Uiso R . . . . .
H201 H 0.3026 0.7741 0.3798 0.0358 1.0000 Uiso R . . . . .
H223 H 0.1798 0.6712 0.3048 0.0475 1.0000 Uiso R . . . . .
H222 H 0.2860 0.6340 0.2279 0.0468 1.0000 Uiso R . . . . .
H221 H 0.3370 0.5551 0.3197 0.0468 1.0000 Uiso R . . . . .
H251 H 0.5123 0.9407 -0.1010 0.0354 1.0000 Uiso R . . . . .
H273 H 0.9582 0.9034 -0.2051 0.0628 1.0000 Uiso R . . . . .
H272 H 0.7936 1.0151 -0.2000 0.0630 1.0000 Uiso R . . . . .
H271 H 0.7617 0.9072 -0.2322 0.0631 1.0000 Uiso R . . . . .
H281 H 1.0219 0.7358 -0.0802 0.0362 1.0000 Uiso R . . . . .
H301 H 1.1144 0.5734 0.0389 0.0525 1.0000 Uiso R . . . . .
H302 H 1.0439 0.6063 0.1210 0.0528 1.0000 Uiso R . . . . .
H303 H 0.9646 0.5075 0.0976 0.0532 1.0000 Uiso R . . . . .
H313 H 0.2935 0.9159 0.0093 0.0484 1.0000 Uiso R . . . . .
H312 H 0.3493 0.8478 0.1019 0.0487 1.0000 Uiso R . . . . .
H311 H 0.2938 0.7732 0.0480 0.0491 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4224(5)
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
C40 . C41 . 1.413(4) yes
C40 . C44 . 1.410(4) yes
C40 . Fe1 . 2.055(4) yes
C40 . H401 . 0.973 no
C41 . C42 . 1.424(4) yes
C41 . Fe1 . 2.055(5) yes
C41 . H411 . 0.978 no
C42 . C43 . 1.419(4) yes
C42 . Fe1 . 2.043(7) yes
C42 . H421 . 0.972 no
C43 . C44 . 1.426(4) yes
C43 . Fe1 . 2.021(6) yes
C43 . H431 . 0.976 no
C44 . Fe1 . 2.037(4) yes
C44 . H441 . 0.971 no
C45 . C46 . 1.409(5) yes
C45 . C49 . 1.410(5) yes
C45 . Fe1 . 2.038(13) yes
C45 . H451 . 0.980 no
C46 . C47 . 1.420(5) yes
C46 . Fe1 . 2.042(15) yes
C46 . H461 . 0.979 no
C47 . C48 . 1.419(5) yes
C47 . Fe1 . 2.06(2) yes
C47 . H471 . 0.982 no
C48 . C49 . 1.418(5) yes
C48 . Fe1 . 2.099(16) yes
C48 . H481 . 0.978 no
C49 . Fe1 . 2.037(12) yes
C49 . H491 . 0.978 no
Fe1 . C2 . 2.040(2) yes
Fe1 . C3 . 2.049(2) yes
Fe1 . C4 . 2.051(2) yes
Fe1 . C5 . 2.043(2) yes
Fe1 . C6 . 2.061(2) yes
Fe1 . C2 . 2.040(2) yes
Fe1 . C3 . 2.049(2) yes
Fe1 . C4 . 2.051(2) yes
Fe1 . C5 . 2.043(2) yes
Fe1 . C6 . 2.061(2) yes
C2 . C3 . 1.422(3) yes
C2 . C6 . 1.427(3) yes
C2 . H21 . 0.974 no
C3 . C4 . 1.420(4) yes
C3 . H31 . 0.982 no
C4 . C5 . 1.425(3) yes
C4 . H41 . 0.977 no
C5 . C6 . 1.432(3) yes
C5 . H51 . 0.972 no
C6 . C7 . 1.476(3) yes
C7 . C8 . 1.418(3) yes
C7 . C12 . 1.395(3) yes
C8 . C9 . 1.412(3) yes
C8 . B13 . 1.583(3) yes
C9 . C10 . 1.386(4) yes
C9 . H91 . 0.946 no
C10 . C11 . 1.390(4) yes
C10 . H101 . 0.940 no
C11 . C12 . 1.385(4) yes
C11 . H111 . 0.947 no
C12 . H121 . 0.934 no
B13 . C14 . 1.583(4) yes
B13 . C23 . 1.577(4) yes
C14 . C15 . 1.426(3) yes
C14 . C21 . 1.414(3) yes
C15 . C16 . 1.509(4) yes
C15 . C17 . 1.400(3) yes
C16 . H161 . 0.969 no
C16 . H162 . 0.969 no
C16 . H163 . 0.967 no
C17 . C18 . 1.385(4) yes
C17 . H171 . 0.942 no
C18 . C19 . 1.510(4) yes
C18 . C20 . 1.392(4) yes
C19 . H193 . 0.962 no
C19 . H192 . 0.964 no
C19 . H191 . 0.956 no
C20 . C21 . 1.395(4) yes
C20 . H201 . 0.942 no
C21 . C22 . 1.512(3) yes
C22 . H223 . 0.972 no
C22 . H222 . 0.965 no
C22 . H221 . 0.963 no
C23 . C24 . 1.414(3) yes
C23 . C29 . 1.411(4) yes
C24 . C25 . 1.393(3) yes
C24 . C31 . 1.513(4) yes
C25 . C26 . 1.388(4) yes
C25 . H251 . 0.940 no
C26 . C27 . 1.508(4) yes
C26 . C28 . 1.393(4) yes
C27 . H273 . 0.974 no
C27 . H272 . 0.974 no
C27 . H271 . 0.965 no
C28 . C29 . 1.400(4) yes
C28 . H281 . 0.937 no
C29 . C30 . 1.516(4) yes
C30 . H301 . 0.962 no
C30 . H302 . 0.962 no
C30 . H303 . 0.963 no
C31 . H313 . 0.957 no
C31 . H312 . 0.967 no
C31 . H311 . 0.964 no
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
C41 . C40 . C44 . 107.61(6) yes
C41 . C40 . Fe1 . 69.9(3) yes
C44 . C40 . Fe1 . 69.1(2) yes
C41 . C40 . H401 . 126.5 no
C44 . C40 . H401 . 125.9 no
Fe1 . C40 . H401 . 124.5 no
C40 . C41 . C42 . 108.64(6) yes
C40 . C41 . Fe1 . 69.9(2) yes
C42 . C41 . Fe1 . 69.2(3) yes
C40 . C41 . H411 . 125.5 no
C42 . C41 . H411 . 125.7 no
Fe1 . C41 . H411 . 123.4 no
C41 . C42 . C43 . 107.55(6) yes
C41 . C42 . Fe1 . 70.1(3) yes
C43 . C42 . Fe1 . 68.7(3) yes
C41 . C42 . H421 . 125.5 no
C43 . C42 . H421 . 126.9 no
Fe1 . C42 . H421 . 124.0 no
C42 . C43 . C44 . 107.53(6) yes
C42 . C43 . Fe1 . 70.4(3) yes
C44 . C43 . Fe1 . 70.0(3) yes
C42 . C43 . H431 . 125.8 no
C44 . C43 . H431 . 126.7 no
Fe1 . C43 . H431 . 124.2 no
C43 . C44 . C40 . 108.66(6) yes
C43 . C44 . Fe1 . 68.8(3) yes
C40 . C44 . Fe1 . 70.5(2) yes
C43 . C44 . H441 . 125.8 no
C40 . C44 . H441 . 125.5 no
Fe1 . C44 . H441 . 124.3 no
C46 . C45 . C49 . 107.58(7) yes
C46 . C45 . Fe1 . 70.0(8) yes
C49 . C45 . Fe1 . 69.7(6) yes
C46 . C45 . H451 . 125.0 no
C49 . C45 . H451 . 127.4 no
Fe1 . C45 . H451 . 125.2 no
C45 . C46 . C47 . 108.63(7) yes
C45 . C46 . Fe1 . 69.6(7) yes
C47 . C46 . Fe1 . 70.4(9) yes
C45 . C46 . H461 . 126.8 no
C47 . C46 . H461 . 124.6 no
Fe1 . C46 . H461 . 125.3 no
C46 . C47 . C48 . 107.52(7) yes
C46 . C47 . Fe1 . 69.1(9) yes
C48 . C47 . Fe1 . 71.5(9) yes
C46 . C47 . H471 . 127.0 no
C48 . C47 . H471 . 125.4 no
Fe1 . C47 . H471 . 125.7 no
C47 . C48 . C49 . 107.51(7) yes
C47 . C48 . Fe1 . 68.6(9) yes
C49 . C48 . Fe1 . 67.6(6) yes
C47 . C48 . H481 . 127.2 no
C49 . C48 . H481 . 125.2 no
Fe1 . C48 . H481 . 125.3 no
C48 . C49 . C45 . 108.63(7) yes
C48 . C49 . Fe1 . 72.3(7) yes
C45 . C49 . Fe1 . 69.8(7) yes
C48 . C49 . H491 . 127.0 no
C45 . C49 . H491 . 124.3 no
Fe1 . C49 . H491 . 125.5 no
C40 . Fe1 . C41 . 40.21(12) yes
C40 . Fe1 . C42 . 68.42(17) yes
C41 . Fe1 . C42 . 40.66(14) yes
C40 . Fe1 . C44 . 40.30(12) yes
C41 . Fe1 . C44 . 67.65(15) yes
C42 . Fe1 . C44 . 68.44(17) yes
C40 . Fe1 . C43 . 68.81(16) yes
C41 . Fe1 . C43 . 68.47(17) yes
C42 . Fe1 . C43 . 40.87(15) yes
C44 . Fe1 . C43 . 41.13(14) yes
C40 . Fe1 . C2 . 160.1(2) yes
C41 . Fe1 . C2 . 158.1(2) yes
C42 . Fe1 . C2 . 121.90(18) yes
C44 . Fe1 . C2 . 123.9(2) yes
C43 . Fe1 . C2 . 106.93(17) yes
C40 . Fe1 . C3 . 157.9(3) yes
C41 . Fe1 . C3 . 122.5(2) yes
C42 . Fe1 . C3 . 107.16(17) yes
C44 . Fe1 . C3 . 160.1(3) yes
C43 . Fe1 . C3 . 122.9(2) yes
C40 . Fe1 . C4 . 122.5(2) yes
C41 . Fe1 . C4 . 107.97(16) yes
C42 . Fe1 . C4 . 123.21(19) yes
C44 . Fe1 . C4 . 158.1(3) yes
C43 . Fe1 . C4 . 159.4(2) yes
C40 . Fe1 . C5 . 107.85(13) yes
C41 . Fe1 . C5 . 123.81(16) yes
C42 . Fe1 . C5 . 159.81(19) yes
C44 . Fe1 . C5 . 122.42(18) yes
C43 . Fe1 . C5 . 158.1(2) yes
C40 . Fe1 . C6 . 123.74(18) yes
C41 . Fe1 . C6 . 160.03(19) yes
C42 . Fe1 . C6 . 157.75(19) yes
C44 . Fe1 . C6 . 107.71(14) yes
C43 . Fe1 . C6 . 121.76(17) yes
C2 . Fe1 . C3 . 40.69(9) yes
C2 . Fe1 . C4 . 68.34(10) yes
C3 . Fe1 . C4 . 40.52(10) yes
C2 . Fe1 . C5 . 68.45(10) yes
C3 . Fe1 . C5 . 68.42(10) yes
C4 . Fe1 . C5 . 40.74(10) yes
C2 . Fe1 . C6 . 40.72(9) yes
C3 . Fe1 . C6 . 68.60(9) yes
C4 . Fe1 . C6 . 68.65(9) yes
C5 . Fe1 . C6 . 40.86(9) yes
C48 . Fe1 . C47 . 39.9(3) yes
C48 . Fe1 . C46 . 67.1(4) yes
C47 . Fe1 . C46 . 40.5(3) yes
C48 . Fe1 . C45 . 67.5(4) yes
C47 . Fe1 . C45 . 68.2(5) yes
C46 . Fe1 . C45 . 40.4(2) yes
C48 . Fe1 . C49 . 40.1(3) yes
C47 . Fe1 . C49 . 67.9(4) yes
C46 . Fe1 . C49 . 67.8(4) yes
C45 . Fe1 . C49 . 40.5(2) yes
C48 . Fe1 . C2 . 105.0(4) yes
C47 . Fe1 . C2 . 129.5(5) yes
C46 . Fe1 . C2 . 170.0(5) yes
C45 . Fe1 . C2 . 143.7(6) yes
C49 . Fe1 . C2 . 110.5(4) yes
C48 . Fe1 . C3 . 113.7(4) yes
C47 . Fe1 . C3 . 109.7(5) yes
C46 . Fe1 . C3 . 135.5(6) yes
C45 . Fe1 . C3 . 175.5(6) yes
C49 . Fe1 . C3 . 143.0(6) yes
C48 . Fe1 . C4 . 147.7(5) yes
C47 . Fe1 . C4 . 119.2(5) yes
C46 . Fe1 . C4 . 114.8(4) yes
C45 . Fe1 . C4 . 136.6(5) yes
C49 . Fe1 . C4 . 172.1(4) yes
C48 . Fe1 . C5 . 168.0(5) yes
C47 . Fe1 . C5 . 151.8(5) yes
C46 . Fe1 . C5 . 120.4(4) yes
C45 . Fe1 . C5 . 111.5(3) yes
C49 . Fe1 . C5 . 131.4(4) yes
C48 . Fe1 . C6 . 127.8(4) yes
C47 . Fe1 . C6 . 166.8(5) yes
C46 . Fe1 . C6 . 149.0(5) yes
C45 . Fe1 . C6 . 114.4(4) yes
C49 . Fe1 . C6 . 105.2(3) yes
C2 . Fe1 . C3 . 40.69(9) yes
C2 . Fe1 . C4 . 68.34(10) yes
C3 . Fe1 . C4 . 40.52(10) yes
C2 . Fe1 . C5 . 68.45(10) yes
C3 . Fe1 . C5 . 68.42(10) yes
C4 . Fe1 . C5 . 40.74(10) yes
C2 . Fe1 . C6 . 40.72(9) yes
C3 . Fe1 . C6 . 68.60(9) yes
C4 . Fe1 . C6 . 68.65(9) yes
C5 . Fe1 . C6 . 40.86(9) yes
Fe1 . C2 . C3 . 70.00(14) yes
Fe1 . C2 . C6 . 70.41(13) yes
C3 . C2 . C6 . 108.8(2) yes
Fe1 . C2 . H21 . 124.4 no
C3 . C2 . H21 . 126.4 no
C6 . C2 . H21 . 124.8 no
C2 . C3 . Fe1 . 69.31(14) yes
C2 . C3 . C4 . 107.9(2) yes
Fe1 . C3 . C4 . 69.80(14) yes
C2 . C3 . H31 . 126.2 no
Fe1 . C3 . H31 . 125.0 no
C4 . C3 . H31 . 125.8 no
C3 . C4 . Fe1 . 69.68(14) yes
C3 . C4 . C5 . 107.9(2) yes
Fe1 . C4 . C5 . 69.33(13) yes
C3 . C4 . H41 . 126.5 no
Fe1 . C4 . H41 . 126.6 no
C5 . C4 . H41 . 125.6 no
C4 . C5 . Fe1 . 69.93(14) yes
C4 . C5 . C6 . 108.5(2) yes
Fe1 . C5 . C6 . 70.23(13) yes
C4 . C5 . H51 . 125.6 no
Fe1 . C5 . H51 . 126.3 no
C6 . C5 . H51 . 125.9 no
C5 . C6 . C2 . 106.9(2) yes
C5 . C6 . Fe1 . 68.91(13) yes
C2 . C6 . Fe1 . 68.87(13) yes
C5 . C6 . C7 . 125.2(2) yes
C2 . C6 . C7 . 127.8(2) yes
Fe1 . C6 . C7 . 129.45(16) yes
C6 . C7 . C8 . 121.3(2) yes
C6 . C7 . C12 . 119.2(2) yes
C8 . C7 . C12 . 119.5(2) yes
C7 . C8 . C9 . 117.2(2) yes
C7 . C8 . B13 . 127.3(2) yes
C9 . C8 . B13 . 115.4(2) yes
C8 . C9 . C10 . 122.6(2) yes
C8 . C9 . H91 . 119.3 no
C10 . C9 . H91 . 118.1 no
C9 . C10 . C11 . 119.1(2) yes
C9 . C10 . H101 . 120.4 no
C11 . C10 . H101 . 120.5 no
C10 . C11 . C12 . 119.7(2) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 120.1 no
C7 . C12 . C11 . 121.8(2) yes
C7 . C12 . H121 . 118.4 no
C11 . C12 . H121 . 119.8 no
C8 . B13 . C14 . 123.8(2) yes
C8 . B13 . C23 . 115.8(2) yes
C14 . B13 . C23 . 120.3(2) yes
B13 . C14 . C15 . 120.7(2) yes
B13 . C14 . C21 . 122.1(2) yes
C15 . C14 . C21 . 117.2(2) yes
C14 . C15 . C16 . 123.5(2) yes
C14 . C15 . C17 . 119.9(2) yes
C16 . C15 . C17 . 116.6(2) yes
C15 . C16 . H161 . 109.3 no
C15 . C16 . H162 . 111.4 no
H161 . C16 . H162 . 108.1 no
C15 . C16 . H163 . 111.3 no
H161 . C16 . H163 . 108.8 no
H162 . C16 . H163 . 107.8 no
C15 . C17 . C18 . 122.6(2) yes
C15 . C17 . H171 . 118.0 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 121.0(3) yes
C17 . C18 . C20 . 117.4(2) yes
C19 . C18 . C20 . 121.5(3) yes
C18 . C19 . H193 . 111.2 no
C18 . C19 . H192 . 111.2 no
H193 . C19 . H192 . 108.2 no
C18 . C19 . H191 . 109.4 no
H193 . C19 . H191 . 107.9 no
H192 . C19 . H191 . 108.8 no
C18 . C20 . C21 . 122.0(2) yes
C18 . C20 . H201 . 118.9 no
C21 . C20 . H201 . 119.1 no
C14 . C21 . C20 . 120.8(2) yes
C14 . C21 . C22 . 122.4(2) yes
C20 . C21 . C22 . 116.8(2) yes
C21 . C22 . H223 . 110.5 no
C21 . C22 . H222 . 112.2 no
H223 . C22 . H222 . 108.1 no
C21 . C22 . H221 . 110.6 no
H223 . C22 . H221 . 106.8 no
H222 . C22 . H221 . 108.4 no
B13 . C23 . C24 . 120.2(2) yes
B13 . C23 . C29 . 121.5(2) yes
C24 . C23 . C29 . 118.3(2) yes
C23 . C24 . C25 . 120.1(2) yes
C23 . C24 . C31 . 120.8(2) yes
C25 . C24 . C31 . 119.0(2) yes
C24 . C25 . C26 . 121.7(2) yes
C24 . C25 . H251 . 118.9 no
C26 . C25 . H251 . 119.4 no
C25 . C26 . C27 . 120.6(3) yes
C25 . C26 . C28 . 118.3(2) yes
C27 . C26 . C28 . 121.1(3) yes
C26 . C27 . H273 . 110.1 no
C26 . C27 . H272 . 110.4 no
H273 . C27 . H272 . 109.9 no
C26 . C27 . H271 . 110.2 no
H273 . C27 . H271 . 108.0 no
H272 . C27 . H271 . 108.2 no
C26 . C28 . C29 . 121.5(2) yes
C26 . C28 . H281 . 118.9 no
C29 . C28 . H281 . 119.6 no
C23 . C29 . C28 . 119.9(2) yes
C23 . C29 . C30 . 121.7(2) yes
C28 . C29 . C30 . 118.4(2) yes
C29 . C30 . H301 . 110.3 no
C29 . C30 . H302 . 111.1 no
H301 . C30 . H302 . 107.7 no
C29 . C30 . H303 . 111.8 no
H301 . C30 . H303 . 108.1 no
H302 . C30 . H303 . 107.7 no
C24 . C31 . H313 . 109.2 no
C24 . C31 . H312 . 111.3 no
H313 . C31 . H312 . 108.6 no
C24 . C31 . H311 . 110.4 no
H313 . C31 . H311 . 108.7 no
H312 . C31 . H311 . 108.6 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 11/04/13 at 14:36:47
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 193,X'S) H   ( 192,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 223,X'S) H   ( 222,X'S) H   ( 221,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  27,X'S) H   ( 273,X'S) H   ( 272,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  31,X'S) H   ( 313,X'S) H   ( 312,X'S) H   ( 311,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 11/04/13 at 14:36:47
#
#LIST     16                                                                    
SAME  C(40)  C(41)  C(42)  C(43)  C(44)  C(40) AND 
CONT  C(40)  C(44)  C(43)  C(42)  C(41)  C(40) AND 
CONT  C(45)  C(46)  C(47)  C(48)  C(49)  C(45) AND 
CONT  C(45)  C(49)  C(48)  C(47)  C(46)  C(45) 
DELU 0.01 C(40)  C(41)  C(42)  C(43)  C(44)  C(40) AND 
CONT  C(40)  C(44)  C(43)  C(42)  C(41)  C(40) AND 
CONT  C(45)  C(46)  C(47)  C(48)  C(49)  C(45) AND 
CONT  C(45)  C(49)  C(48)  C(47)  C(46)  C(45) 
SIMU 0.01 C(40)  C(41)  C(42)  C(43)  C(44)  C(40) AND 
CONT  C(40)  C(44)  C(43)  C(42)  C(41)  C(40) AND 
CONT  C(45)  C(46)  C(47)  C(48)  C(49)  C(45) AND 
CONT  C(45)  C(49)  C(48)  C(47)  C(46)  C(45) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIb
_database_code_depnum_ccdc_archive 'CCDC 1063455'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_date             12-03-13
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title '044rtnp12 in P -1'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   14.1028(3)
_cell_length_b                   14.4095(3)
_cell_length_c                   15.1800(3)
_cell_angle_alpha                67.3715(9)
_cell_angle_beta                 70.3692(8)
_cell_angle_gamma                82.3985(11)
_cell_volume                     2681.81(10)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
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'
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'


_cell_formula_units_Z            4

# Given Formula = C34 H35 Fe1 
# Dc =      1.24 Fooo =   1080.00 Mu =      5.82 M =    999.00
# Found Formula = C34 H35 B1 Fe1 
# Dc =      1.26 FOOO =   1080.00 Mu =      5.83 M =   1020.62

_chemical_formula_sum            'C34 H35 B1 Fe1'
_chemical_formula_moiety         'C34 H35 B1 Fe1'
_chemical_compound_source        .
_chemical_formula_weight         510.31


_cell_measurement_reflns_used    9324
_cell_measurement_theta_min      5
_cell_measurement_theta_max      26
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.583

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.95
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            17351
_reflns_number_total             10379
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10379 
# Theoretical number of reflections is about 21041 


_diffrn_reflns_theta_min         5.154
_diffrn_reflns_theta_max         25.979
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        25.460
_diffrn_measured_fraction_theta_full 0.988


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -16
_reflns_limit_h_max              17
_reflns_limit_k_min              -15
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.59
_refine_diff_density_max         0.58


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         10379
_refine_ls_number_restraints     0
_refine_ls_number_parameters     649
_oxford_refine_ls_R_factor_ref   0.0615
_refine_ls_wR_factor_ref         0.1000
_refine_ls_goodness_of_fit_ref   0.9344
_refine_ls_shift/su_max          0.0006703
_refine_ls_shift/su_mean         0.0000359


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10379
_refine_ls_R_factor_all          0.0615
_refine_ls_wR_factor_all         0.1000

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8163
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_gt          0.0862

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 16.2 22.2 10.5 2.55 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
_atom_site_attached_hydrogens
Fe1 Fe 0.69493(3) 0.47135(3) 0.60295(3) 0.0271 1.0000 Uani . . . . . .
C2 C 0.5765(2) 0.4821(3) 0.7211(2) 0.0444 1.0000 Uani . . . . . .
C3 C 0.5485(2) 0.5177(2) 0.6323(3) 0.0432 1.0000 Uani . . . . . .
C4 C 0.5621(2) 0.4375(2) 0.5967(2) 0.0403 1.0000 Uani . . . . . .
C5 C 0.5985(2) 0.3530(2) 0.6632(2) 0.0401 1.0000 Uani . . . . . .
C6 C 0.6070(2) 0.3803(2) 0.7400(2) 0.0435 1.0000 Uani . . . . . .
C7 C 0.8413(2) 0.4419(2) 0.6000(2) 0.0388 1.0000 Uani . . . . . .
C8 C 0.8259(2) 0.4296(2) 0.5173(2) 0.0414 1.0000 Uani . . . . . .
C9 C 0.7914(2) 0.5230(2) 0.4597(2) 0.0348 1.0000 Uani . . . . . .
C10 C 0.78436(19) 0.59365(19) 0.50640(19) 0.0283 1.0000 Uani . . . . . .
C11 C 0.8154(2) 0.5423(2) 0.5936(2) 0.0328 1.0000 Uani . . . . . .
C12 C 0.75293(18) 0.69990(18) 0.47003(18) 0.0241 1.0000 Uani . . . . . .
C13 C 0.73991(18) 0.74487(19) 0.37512(18) 0.0269 1.0000 Uani . . . . . .
C14 C 0.71609(19) 0.84592(19) 0.33866(18) 0.0278 1.0000 Uani . . . . . .
C15 C 0.70679(18) 0.90490(18) 0.39472(18) 0.0253 1.0000 Uani . . . . . .
C16 C 0.71561(18) 0.86251(18) 0.49197(17) 0.0244 1.0000 Uani . . . . . .
C17 C 0.73775(18) 0.75942(18) 0.52764(17) 0.0254 1.0000 Uani . . . . . .
B18 B 0.6954(2) 0.9245(2) 0.5612(2) 0.0246 1.0000 Uani . . . . . .
C19 C 0.71176(18) 1.04216(18) 0.51235(17) 0.0227 1.0000 Uani . . . . . .
C20 C 0.79932(18) 1.08651(18) 0.43274(18) 0.0247 1.0000 Uani . . . . . .
C21 C 0.80425(19) 1.19035(19) 0.38097(18) 0.0269 1.0000 Uani . . . . . .
C22 C 0.7252(2) 1.25367(18) 0.40450(19) 0.0278 1.0000 Uani . . . . . .
C23 C 0.64205(19) 1.21130(19) 0.48619(19) 0.0288 1.0000 Uani . . . . . .
C24 C 0.63413(18) 1.10813(19) 0.54078(18) 0.0252 1.0000 Uani . . . . . .
C25 C 0.5388(2) 1.0716(2) 0.6277(2) 0.0357 1.0000 Uani . . . . . .
C26 C 0.7289(2) 1.3648(2) 0.3431(2) 0.0380 1.0000 Uani . . . . . .
C27 C 0.89223(19) 1.0259(2) 0.4034(2) 0.0335 1.0000 Uani . . . . . .
C28 C 0.65064(19) 0.86555(18) 0.67805(18) 0.0247 1.0000 Uani . . . . . .
C29 C 0.70229(19) 0.86099(18) 0.74479(18) 0.0250 1.0000 Uani . . . . . .
C30 C 0.80796(19) 0.9010(2) 0.7053(2) 0.0312 1.0000 Uani . . . . . .
C31 C 0.65764(19) 0.81545(18) 0.84819(18) 0.0272 1.0000 Uani . . . . . .
C32 C 0.5634(2) 0.77093(19) 0.88842(18) 0.0297 1.0000 Uani . . . . . .
C33 C 0.5144(2) 0.7721(2) 0.82248(19) 0.0315 1.0000 Uani . . . . . .
C34 C 0.55638(19) 0.8173(2) 0.71888(19) 0.0288 1.0000 Uani . . . . . .
C35 C 0.4956(2) 0.8165(2) 0.6540(2) 0.0401 1.0000 Uani . . . . . .
C36 C 0.5158(2) 0.7213(3) 1.0000(2) 0.0441 1.0000 Uani . . . . . .
Fe37 Fe 0.88167(3) 0.51386(3) 0.87114(3) 0.0257 1.0000 Uani . . . . . .
C38 C 0.74854(19) 0.46454(19) 0.87886(19) 0.0278 1.0000 Uani . . . . . .
C39 C 0.77139(18) 0.40936(18) 0.97032(18) 0.0239 1.0000 Uani . . . . . .
C40 C 0.77920(19) 0.48142(19) 1.01152(19) 0.0287 1.0000 Uani . . . . . .
C41 C 0.7603(2) 0.5786(2) 0.9468(2) 0.0340 1.0000 Uani . . . . . .
C42 C 0.7413(2) 0.5685(2) 0.8645(2) 0.0331 1.0000 Uani . . . . . .
C43 C 0.78168(17) 0.29963(18) 1.01601(17) 0.0230 1.0000 Uani . . . . . .
C44 C 0.78215(19) 0.25425(19) 1.11574(18) 0.0267 1.0000 Uani . . . . . .
C45 C 0.7886(2) 0.15055(19) 1.15996(18) 0.0291 1.0000 Uani . . . . . .
C46 C 0.79237(18) 0.09006(18) 1.10675(18) 0.0260 1.0000 Uani . . . . . .
C47 C 0.79330(17) 0.13205(17) 1.00653(17) 0.0224 1.0000 Uani . . . . . .
C48 C 0.78888(17) 0.23709(17) 0.96284(17) 0.0227 1.0000 Uani . . . . . .
B49 B 0.80246(19) 0.0649(2) 0.9435(2) 0.0218 1.0000 Uani . . . . . .
C50 C 0.76750(17) -0.04863(17) 1.00138(17) 0.0219 1.0000 Uani . . . . . .
C51 C 0.67079(18) -0.07396(18) 1.07236(18) 0.0249 1.0000 Uani . . . . . .
C52 C 0.64447(19) -0.17422(19) 1.13068(18) 0.0279 1.0000 Uani . . . . . .
C53 C 0.7120(2) -0.25241(18) 1.12245(19) 0.0287 1.0000 Uani . . . . . .
C54 C 0.80610(19) -0.22769(18) 1.05040(19) 0.0267 1.0000 Uani . . . . . .
C55 C 0.83442(18) -0.12856(18) 0.98916(18) 0.0237 1.0000 Uani . . . . . .
C56 C 0.93845(19) -0.1120(2) 0.9133(2) 0.0312 1.0000 Uani . . . . . .
C57 C 0.6838(2) -0.3608(2) 1.1879(2) 0.0387 1.0000 Uani . . . . . .
C58 C 0.59153(19) 0.0049(2) 1.0863(2) 0.0345 1.0000 Uani . . . . . .
C59 C 0.84929(17) 0.11327(17) 0.82580(17) 0.0210 1.0000 Uani . . . . . .
C60 C 0.79386(18) 0.12168(17) 0.76145(17) 0.0221 1.0000 Uani . . . . . .
C61 C 0.83865(19) 0.16051(18) 0.65751(18) 0.0253 1.0000 Uani . . . . . .
C62 C 0.93835(19) 0.19094(18) 0.61461(18) 0.0261 1.0000 Uani . . . . . .
C63 C 0.99250(18) 0.18566(18) 0.67794(18) 0.0257 1.0000 Uani . . . . . .
C64 C 0.94980(18) 0.14900(18) 0.78193(17) 0.0234 1.0000 Uani . . . . . .
C65 C 1.01518(19) 0.1445(2) 0.8447(2) 0.0328 1.0000 Uani . . . . . .
C66 C 0.9882(2) 0.2292(2) 0.50248(18) 0.0352 1.0000 Uani . . . . . .
C67 C 0.68462(19) 0.09063(19) 0.80344(19) 0.0285 1.0000 Uani . . . . . .
C68 C 0.9879(2) 0.5188(3) 0.7384(2) 0.0435 1.0000 Uani . . . . . .
C69 C 1.0124(2) 0.4426(2) 0.8197(2) 0.0398 1.0000 Uani . . . . . .
C70 C 1.0240(2) 0.4877(2) 0.8826(2) 0.0388 1.0000 Uani . . . . . .
C71 C 1.0068(2) 0.5918(2) 0.8408(2) 0.0413 1.0000 Uani . . . . . .
C72 C 0.9837(2) 0.6116(2) 0.7514(2) 0.0450 1.0000 Uani . . . . . .
H21 H 0.5762 0.5210 0.7601 0.0529 1.0000 Uiso R . . . . .
H31 H 0.5260 0.5854 0.5993 0.0520 1.0000 Uiso R . . . . .
H41 H 0.5522 0.4414 0.5350 0.0498 1.0000 Uiso R . . . . .
H51 H 0.6187 0.2882 0.6551 0.0492 1.0000 Uiso R . . . . .
H61 H 0.6310 0.3373 0.7963 0.0531 1.0000 Uiso R . . . . .
H71 H 0.8621 0.3883 0.6542 0.0475 1.0000 Uiso R . . . . .
H81 H 0.8329 0.3677 0.5036 0.0500 1.0000 Uiso R . . . . .
H91 H 0.7739 0.5367 0.3987 0.0419 1.0000 Uiso R . . . . .
H111 H 0.8155 0.5694 0.6435 0.0399 1.0000 Uiso R . . . . .
H131 H 0.7489 0.7066 0.3346 0.0329 1.0000 Uiso R . . . . .
H141 H 0.7058 0.8743 0.2750 0.0344 1.0000 Uiso R . . . . .
H151 H 0.6938 0.9733 0.3676 0.0305 1.0000 Uiso R . . . . .
H171 H 0.7420 0.7288 0.5938 0.0308 1.0000 Uiso R . . . . .
H211 H 0.8632 1.2180 0.3291 0.0323 1.0000 Uiso R . . . . .
H231 H 0.5879 1.2528 0.5051 0.0347 1.0000 Uiso R . . . . .
H252 H 0.4992 1.1288 0.6397 0.0545 1.0000 Uiso R . . . . .
H251 H 0.5537 1.0282 0.6885 0.0538 1.0000 Uiso R . . . . .
H253 H 0.4984 1.0354 0.6117 0.0540 1.0000 Uiso R . . . . .
H263 H 0.6947 1.4013 0.3859 0.0571 1.0000 Uiso R . . . . .
H261 H 0.7971 1.3879 0.3095 0.0575 1.0000 Uiso R . . . . .
H262 H 0.6953 1.3777 0.2940 0.0579 1.0000 Uiso R . . . . .
H271 H 0.9324 1.0561 0.3362 0.0532 1.0000 Uiso R . . . . .
H273 H 0.9339 1.0195 0.4434 0.0531 1.0000 Uiso R . . . . .
H272 H 0.8775 0.9601 0.4129 0.0523 1.0000 Uiso R . . . . .
H302 H 0.8240 0.9127 0.7571 0.0475 1.0000 Uiso R . . . . .
H301 H 0.8146 0.9634 0.6497 0.0474 1.0000 Uiso R . . . . .
H303 H 0.8563 0.8549 0.6835 0.0479 1.0000 Uiso R . . . . .
H311 H 0.6939 0.8133 0.8920 0.0319 1.0000 Uiso R . . . . .
H331 H 0.4510 0.7410 0.8492 0.0382 1.0000 Uiso R . . . . .
H351 H 0.4254 0.8110 0.6890 0.0614 1.0000 Uiso R . . . . .
H353 H 0.5059 0.8761 0.5942 0.0612 1.0000 Uiso R . . . . .
H352 H 0.5138 0.7601 0.6337 0.0624 1.0000 Uiso R . . . . .
H362 H 0.4448 0.7187 1.0165 0.0669 1.0000 Uiso R . . . . .
H361 H 0.5308 0.7578 1.0349 0.0678 1.0000 Uiso R . . . . .
H363 H 0.5412 0.6541 1.0245 0.0679 1.0000 Uiso R . . . . .
H381 H 0.7414 0.4370 0.8323 0.0338 1.0000 Uiso R . . . . .
H401 H 0.7964 0.4660 1.0724 0.0355 1.0000 Uiso R . . . . .
H411 H 0.7620 0.6427 0.9556 0.0414 1.0000 Uiso R . . . . .
H421 H 0.7248 0.6229 0.8101 0.0402 1.0000 Uiso R . . . . .
H441 H 0.7766 0.2946 1.1547 0.0319 1.0000 Uiso R . . . . .
H451 H 0.7897 0.1212 1.2272 0.0350 1.0000 Uiso R . . . . .
H461 H 0.7946 0.0196 1.1380 0.0312 1.0000 Uiso R . . . . .
H481 H 0.7917 0.2661 0.8950 0.0285 1.0000 Uiso R . . . . .
H521 H 0.5793 -0.1901 1.1772 0.0337 1.0000 Uiso R . . . . .
H541 H 0.8513 -0.2802 1.0446 0.0321 1.0000 Uiso R . . . . .
H562 H 0.9680 -0.1736 0.9063 0.0487 1.0000 Uiso R . . . . .
H563 H 0.9813 -0.0833 0.9336 0.0489 1.0000 Uiso R . . . . .
H561 H 0.9372 -0.0652 0.8478 0.0483 1.0000 Uiso R . . . . .
H573 H 0.7433 -0.4004 1.1948 0.0597 1.0000 Uiso R . . . . .
H571 H 0.6412 -0.3650 1.2534 0.0595 1.0000 Uiso R . . . . .
H572 H 0.6489 -0.3890 1.1596 0.0592 1.0000 Uiso R . . . . .
H581 H 0.5258 -0.0207 1.1041 0.0530 1.0000 Uiso R . . . . .
H582 H 0.5928 0.0250 1.1404 0.0532 1.0000 Uiso R . . . . .
H583 H 0.6026 0.0655 1.0280 0.0523 1.0000 Uiso R . . . . .
H611 H 0.8000 0.1648 0.6158 0.0316 1.0000 Uiso R . . . . .
H631 H 1.0601 0.2081 0.6492 0.0315 1.0000 Uiso R . . . . .
H651 H 1.0841 0.1595 0.8065 0.0509 1.0000 Uiso R . . . . .
H653 H 0.9930 0.1911 0.8780 0.0515 1.0000 Uiso R . . . . .
H652 H 1.0116 0.0809 0.8973 0.0517 1.0000 Uiso R . . . . .
H662 H 1.0458 0.1910 0.4842 0.0531 1.0000 Uiso R . . . . .
H661 H 1.0089 0.2983 0.4794 0.0534 1.0000 Uiso R . . . . .
H663 H 0.9424 0.2270 0.4683 0.0527 1.0000 Uiso R . . . . .
H672 H 0.6611 0.0934 0.7500 0.0446 1.0000 Uiso R . . . . .
H673 H 0.6437 0.1347 0.8361 0.0449 1.0000 Uiso R . . . . .
H671 H 0.6769 0.0239 0.8523 0.0442 1.0000 Uiso R . . . . .
H681 H 0.9740 0.5084 0.6836 0.0516 1.0000 Uiso R . . . . .
H691 H 1.0170 0.3705 0.8328 0.0483 1.0000 Uiso R . . . . .
H701 H 1.0400 0.4524 0.9453 0.0471 1.0000 Uiso R . . . . .
H711 H 1.0060 0.6423 0.8696 0.0498 1.0000 Uiso R . . . . .
H721 H 0.9657 0.6763 0.7079 0.0542 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4023(3)
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 . C2 . 2.041(3) yes
Fe1 . C3 . 2.038(3) yes
Fe1 . C4 . 2.038(3) yes
Fe1 . C5 . 2.043(3) yes
Fe1 . C6 . 2.045(3) yes
Fe1 . C7 . 2.041(3) yes
Fe1 . C8 . 2.039(3) yes
Fe1 . C9 . 2.042(3) yes
Fe1 . C10 . 2.050(2) yes
Fe1 . C11 . 2.035(3) yes
C2 . C3 . 1.417(4) yes
C2 . C6 . 1.419(5) yes
C2 . H21 . 0.958 no
C3 . C4 . 1.422(4) yes
C3 . H31 . 0.975 no
C4 . C5 . 1.415(4) yes
C4 . H41 . 0.972 no
C5 . C6 . 1.409(4) yes
C5 . H51 . 0.981 no
C6 . H61 . 0.980 no
C7 . C8 . 1.420(4) yes
C7 . C11 . 1.419(4) yes
C7 . H71 . 0.985 no
C8 . C9 . 1.421(4) yes
C8 . H81 . 0.977 no
C9 . C10 . 1.426(4) yes
C9 . H91 . 0.977 no
C10 . C11 . 1.429(4) yes
C10 . C12 . 1.476(3) yes
C11 . H111 . 0.977 no
C12 . C13 . 1.399(3) yes
C12 . C17 . 1.396(3) yes
C13 . C14 . 1.384(4) yes
C13 . H131 . 0.942 no
C14 . C15 . 1.384(4) yes
C14 . H141 . 0.947 no
C15 . C16 . 1.406(3) yes
C15 . H151 . 0.931 no
C16 . C17 . 1.403(3) yes
C16 . B18 . 1.561(4) yes
C17 . H171 . 0.948 no
B18 . C19 . 1.580(4) yes
B18 . C28 . 1.580(4) yes
C19 . C20 . 1.416(3) yes
C19 . C24 . 1.418(3) yes
C20 . C21 . 1.395(3) yes
C20 . C27 . 1.510(3) yes
C21 . C22 . 1.384(4) yes
C21 . H211 . 0.936 no
C22 . C23 . 1.384(4) yes
C22 . C26 . 1.509(3) yes
C23 . C24 . 1.394(4) yes
C23 . H231 . 0.941 no
C24 . C25 . 1.512(3) yes
C25 . H252 . 0.974 no
C25 . H251 . 0.968 no
C25 . H253 . 0.963 no
C26 . H263 . 0.957 no
C26 . H261 . 0.959 no
C26 . H262 . 0.960 no
C27 . H271 . 0.942 no
C27 . H273 . 0.950 no
C27 . H272 . 0.943 no
C28 . C29 . 1.412(3) yes
C28 . C34 . 1.412(3) yes
C29 . C30 . 1.508(3) yes
C29 . C31 . 1.394(3) yes
C30 . H302 . 0.964 no
C30 . H301 . 0.956 no
C30 . H303 . 0.956 no
C31 . C32 . 1.389(4) yes
C31 . H311 . 0.955 no
C32 . C33 . 1.389(4) yes
C32 . C36 . 1.504(4) yes
C33 . C34 . 1.392(3) yes
C33 . H331 . 0.942 no
C34 . C35 . 1.512(4) yes
C35 . H351 . 0.951 no
C35 . H353 . 0.963 no
C35 . H352 . 0.952 no
C36 . H362 . 0.950 no
C36 . H361 . 0.960 no
C36 . H363 . 0.961 no
Fe37 . C38 . 2.046(3) yes
Fe37 . C39 . 2.063(2) yes
Fe37 . C40 . 2.047(3) yes
Fe37 . C41 . 2.050(3) yes
Fe37 . C42 . 2.051(3) yes
Fe37 . C68 . 2.050(3) yes
Fe37 . C69 . 2.052(3) yes
Fe37 . C70 . 2.046(3) yes
Fe37 . C71 . 2.042(3) yes
Fe37 . C72 . 2.042(3) yes
C38 . C39 . 1.431(3) yes
C38 . C42 . 1.424(4) yes
C38 . H381 . 0.970 no
C39 . C40 . 1.435(3) yes
C39 . C43 . 1.471(3) yes
C40 . C41 . 1.420(4) yes
C40 . H401 . 0.970 no
C41 . C42 . 1.423(4) yes
C41 . H411 . 0.988 no
C42 . H421 . 0.967 no
C43 . C44 . 1.401(3) yes
C43 . C48 . 1.398(3) yes
C44 . C45 . 1.388(4) yes
C44 . H441 . 0.958 no
C45 . C46 . 1.384(4) yes
C45 . H451 . 0.948 no
C46 . C47 . 1.400(3) yes
C46 . H461 . 0.942 no
C47 . C48 . 1.402(3) yes
C47 . B49 . 1.569(3) yes
C48 . H481 . 0.940 no
B49 . C50 . 1.584(3) yes
B49 . C59 . 1.577(3) yes
C50 . C51 . 1.413(3) yes
C50 . C55 . 1.418(3) yes
C51 . C52 . 1.395(3) yes
C51 . C58 . 1.508(4) yes
C52 . C53 . 1.392(4) yes
C52 . H521 . 0.944 no
C53 . C54 . 1.391(4) yes
C53 . C57 . 1.513(3) yes
C54 . C55 . 1.394(3) yes
C54 . H541 . 0.934 no
C55 . C56 . 1.510(3) yes
C56 . H562 . 0.958 no
C56 . H563 . 0.960 no
C56 . H561 . 0.968 no
C57 . H573 . 0.963 no
C57 . H571 . 0.956 no
C57 . H572 . 0.959 no
C58 . H581 . 0.956 no
C58 . H582 . 0.977 no
C58 . H583 . 0.959 no
C59 . C60 . 1.406(3) yes
C59 . C64 . 1.419(3) yes
C60 . C61 . 1.395(3) yes
C60 . C67 . 1.511(3) yes
C61 . C62 . 1.386(3) yes
C61 . H611 . 0.946 no
C62 . C63 . 1.391(4) yes
C62 . C66 . 1.507(3) yes
C63 . C64 . 1.392(3) yes
C63 . H631 . 0.948 no
C64 . C65 . 1.513(3) yes
C65 . H651 . 0.953 no
C65 . H653 . 0.950 no
C65 . H652 . 0.950 no
C66 . H662 . 0.942 no
C66 . H661 . 0.969 no
C66 . H663 . 0.964 no
C67 . H672 . 0.960 no
C67 . H673 . 0.967 no
C67 . H671 . 0.954 no
C68 . C69 . 1.411(4) yes
C68 . C72 . 1.417(5) yes
C68 . H681 . 0.983 no
C69 . C70 . 1.404(4) yes
C69 . H691 . 0.976 no
C70 . C71 . 1.409(4) yes
C70 . H701 . 0.979 no
C71 . C72 . 1.416(4) yes
C71 . H711 . 0.979 no
C72 . H721 . 0.972 no
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
C2 . Fe1 . C3 . 40.66(13) yes
C2 . Fe1 . C4 . 68.37(13) yes
C3 . Fe1 . C4 . 40.82(12) yes
C2 . Fe1 . C5 . 68.30(13) yes
C3 . Fe1 . C5 . 68.48(13) yes
C4 . Fe1 . C5 . 40.56(12) yes
C2 . Fe1 . C6 . 40.64(13) yes
C3 . Fe1 . C6 . 68.31(13) yes
C4 . Fe1 . C6 . 68.04(12) yes
C5 . Fe1 . C6 . 40.33(12) yes
C2 . Fe1 . C7 . 126.63(13) yes
C3 . Fe1 . C7 . 164.69(13) yes
C4 . Fe1 . C7 . 152.73(12) yes
C5 . Fe1 . C7 . 118.35(12) yes
C6 . Fe1 . C7 . 107.28(13) yes
C2 . Fe1 . C8 . 163.50(13) yes
C3 . Fe1 . C8 . 153.75(13) yes
C4 . Fe1 . C8 . 118.59(13) yes
C5 . Fe1 . C8 . 106.50(13) yes
C6 . Fe1 . C8 . 125.47(13) yes
C2 . Fe1 . C9 . 154.81(12) yes
C3 . Fe1 . C9 . 120.02(13) yes
C4 . Fe1 . C9 . 107.75(12) yes
C5 . Fe1 . C9 . 125.94(12) yes
C6 . Fe1 . C9 . 163.07(12) yes
C2 . Fe1 . C10 . 120.35(12) yes
C3 . Fe1 . C10 . 108.39(12) yes
C4 . Fe1 . C10 . 126.91(11) yes
C5 . Fe1 . C10 . 163.93(11) yes
C6 . Fe1 . C10 . 154.69(12) yes
C2 . Fe1 . C11 . 108.59(12) yes
C3 . Fe1 . C11 . 127.52(12) yes
C4 . Fe1 . C11 . 165.13(11) yes
C5 . Fe1 . C11 . 153.29(11) yes
C6 . Fe1 . C11 . 119.83(12) yes
C7 . Fe1 . C8 . 40.73(12) yes
C7 . Fe1 . C9 . 68.48(12) yes
C8 . Fe1 . C9 . 40.77(11) yes
C7 . Fe1 . C10 . 68.92(11) yes
C8 . Fe1 . C10 . 68.93(11) yes
C9 . Fe1 . C10 . 40.79(10) yes
C7 . Fe1 . C11 . 40.76(11) yes
C8 . Fe1 . C11 . 68.58(12) yes
C9 . Fe1 . C11 . 68.42(12) yes
C10 . Fe1 . C11 . 40.95(10) yes
Fe1 . C2 . C3 . 69.59(17) yes
Fe1 . C2 . C6 . 69.86(17) yes
C3 . C2 . C6 . 107.9(3) yes
Fe1 . C2 . H21 . 125.0 no
C3 . C2 . H21 . 125.5 no
C6 . C2 . H21 . 126.6 no
C2 . C3 . Fe1 . 69.76(17) yes
C2 . C3 . C4 . 107.7(3) yes
Fe1 . C3 . C4 . 69.58(17) yes
C2 . C3 . H31 . 127.1 no
Fe1 . C3 . H31 . 124.5 no
C4 . C3 . H31 . 125.2 no
C3 . C4 . Fe1 . 69.60(16) yes
C3 . C4 . C5 . 108.1(3) yes
Fe1 . C4 . C5 . 69.91(17) yes
C3 . C4 . H41 . 125.8 no
Fe1 . C4 . H41 . 123.3 no
C5 . C4 . H41 . 126.0 no
C4 . C5 . Fe1 . 69.53(16) yes
C4 . C5 . C6 . 108.0(3) yes
Fe1 . C5 . C6 . 69.93(16) yes
C4 . C5 . H51 . 126.2 no
Fe1 . C5 . H51 . 123.0 no
C6 . C5 . H51 . 125.7 no
C2 . C6 . C5 . 108.3(3) yes
C2 . C6 . Fe1 . 69.50(16) yes
C5 . C6 . Fe1 . 69.74(16) yes
C2 . C6 . H61 . 125.4 no
C5 . C6 . H61 . 126.3 no
Fe1 . C6 . H61 . 125.6 no
Fe1 . C7 . C8 . 69.55(17) yes
Fe1 . C7 . C11 . 69.37(15) yes
C8 . C7 . C11 . 107.9(2) yes
Fe1 . C7 . H71 . 123.6 no
C8 . C7 . H71 . 125.4 no
C11 . C7 . H71 . 126.6 no
C7 . C8 . Fe1 . 69.72(16) yes
C7 . C8 . C9 . 107.9(3) yes
Fe1 . C8 . C9 . 69.72(16) yes
C7 . C8 . H81 . 127.2 no
Fe1 . C8 . H81 . 123.0 no
C9 . C8 . H81 . 124.7 no
C8 . C9 . Fe1 . 69.50(16) yes
C8 . C9 . C10 . 108.7(2) yes
Fe1 . C9 . C10 . 69.92(15) yes
C8 . C9 . H91 . 126.1 no
Fe1 . C9 . H91 . 125.7 no
C10 . C9 . H91 . 125.2 no
C9 . C10 . Fe1 . 69.30(15) yes
C9 . C10 . C11 . 106.8(2) yes
Fe1 . C10 . C11 . 68.94(15) yes
C9 . C10 . C12 . 126.3(2) yes
Fe1 . C10 . C12 . 127.60(18) yes
C11 . C10 . C12 . 126.9(2) yes
C10 . C11 . C7 . 108.7(2) yes
C10 . C11 . Fe1 . 70.11(15) yes
C7 . C11 . Fe1 . 69.87(16) yes
C10 . C11 . H111 . 126.6 no
C7 . C11 . H111 . 124.6 no
Fe1 . C11 . H111 . 123.3 no
C10 . C12 . C13 . 120.8(2) yes
C10 . C12 . C17 . 121.4(2) yes
C13 . C12 . C17 . 117.8(2) yes
C12 . C13 . C14 . 120.8(2) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 119.3 no
C13 . C14 . C15 . 120.5(2) yes
C13 . C14 . H141 . 119.3 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . C16 . 120.9(2) yes
C14 . C15 . H151 . 119.2 no
C16 . C15 . H151 . 119.9 no
C15 . C16 . C17 . 117.2(2) yes
C15 . C16 . B18 . 122.2(2) yes
C17 . C16 . B18 . 120.5(2) yes
C16 . C17 . C12 . 122.7(2) yes
C16 . C17 . H171 . 118.7 no
C12 . C17 . H171 . 118.7 no
C16 . B18 . C19 . 119.5(2) yes
C16 . B18 . C28 . 116.9(2) yes
C19 . B18 . C28 . 123.4(2) yes
B18 . C19 . C20 . 122.1(2) yes
B18 . C19 . C24 . 120.5(2) yes
C20 . C19 . C24 . 117.1(2) yes
C19 . C20 . C21 . 120.4(2) yes
C19 . C20 . C27 . 122.4(2) yes
C21 . C20 . C27 . 117.2(2) yes
C20 . C21 . C22 . 122.1(2) yes
C20 . C21 . H211 . 118.8 no
C22 . C21 . H211 . 119.0 no
C21 . C22 . C23 . 117.6(2) yes
C21 . C22 . C26 . 121.4(2) yes
C23 . C22 . C26 . 121.0(2) yes
C22 . C23 . C24 . 122.2(2) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 118.2 no
C19 . C24 . C23 . 120.3(2) yes
C19 . C24 . C25 . 122.9(2) yes
C23 . C24 . C25 . 116.8(2) yes
C24 . C25 . H252 . 109.9 no
C24 . C25 . H251 . 111.4 no
H252 . C25 . H251 . 109.0 no
C24 . C25 . H253 . 109.9 no
H252 . C25 . H253 . 107.5 no
H251 . C25 . H253 . 109.0 no
C22 . C26 . H263 . 109.7 no
C22 . C26 . H261 . 111.1 no
H263 . C26 . H261 . 109.3 no
C22 . C26 . H262 . 109.3 no
H263 . C26 . H262 . 108.3 no
H261 . C26 . H262 . 109.1 no
C20 . C27 . H271 . 113.2 no
C20 . C27 . H273 . 109.9 no
H271 . C27 . H273 . 106.1 no
C20 . C27 . H272 . 113.1 no
H271 . C27 . H272 . 107.4 no
H273 . C27 . H272 . 106.7 no
B18 . C28 . C29 . 121.3(2) yes
B18 . C28 . C34 . 120.6(2) yes
C29 . C28 . C34 . 118.1(2) yes
C28 . C29 . C30 . 120.6(2) yes
C28 . C29 . C31 . 120.2(2) yes
C30 . C29 . C31 . 119.1(2) yes
C29 . C30 . H302 . 110.0 no
C29 . C30 . H301 . 110.8 no
H302 . C30 . H301 . 107.9 no
C29 . C30 . H303 . 111.6 no
H302 . C30 . H303 . 108.3 no
H301 . C30 . H303 . 108.0 no
C29 . C31 . C32 . 121.6(2) yes
C29 . C31 . H311 . 118.8 no
C32 . C31 . H311 . 119.6 no
C31 . C32 . C33 . 118.1(2) yes
C31 . C32 . C36 . 121.4(2) yes
C33 . C32 . C36 . 120.5(2) yes
C32 . C33 . C34 . 121.9(2) yes
C32 . C33 . H331 . 118.6 no
C34 . C33 . H331 . 119.5 no
C28 . C34 . C33 . 120.0(2) yes
C28 . C34 . C35 . 122.3(2) yes
C33 . C34 . C35 . 117.6(2) yes
C34 . C35 . H351 . 112.0 no
C34 . C35 . H353 . 112.3 no
H351 . C35 . H353 . 107.7 no
C34 . C35 . H352 . 110.2 no
H351 . C35 . H352 . 106.6 no
H353 . C35 . H352 . 107.8 no
C32 . C36 . H362 . 110.5 no
C32 . C36 . H361 . 110.7 no
H362 . C36 . H361 . 108.3 no
C32 . C36 . H363 . 111.1 no
H362 . C36 . H363 . 109.0 no
H361 . C36 . H363 . 107.1 no
C38 . Fe37 . C39 . 40.76(9) yes
C38 . Fe37 . C40 . 68.39(10) yes
C39 . Fe37 . C40 . 40.86(9) yes
C38 . Fe37 . C41 . 68.28(11) yes
C39 . Fe37 . C41 . 68.57(10) yes
C40 . Fe37 . C41 . 40.56(10) yes
C38 . Fe37 . C42 . 40.66(10) yes
C39 . Fe37 . C42 . 68.68(10) yes
C40 . Fe37 . C42 . 68.41(11) yes
C41 . Fe37 . C42 . 40.62(11) yes
C38 . Fe37 . C68 . 109.12(11) yes
C39 . Fe37 . C68 . 130.84(12) yes
C40 . Fe37 . C68 . 169.64(12) yes
C41 . Fe37 . C68 . 148.96(12) yes
C42 . Fe37 . C68 . 116.77(12) yes
C38 . Fe37 . C69 . 118.59(11) yes
C39 . Fe37 . C69 . 110.09(11) yes
C40 . Fe37 . C69 . 131.22(12) yes
C41 . Fe37 . C69 . 168.68(12) yes
C42 . Fe37 . C69 . 150.33(12) yes
C38 . Fe37 . C70 . 151.30(11) yes
C39 . Fe37 . C70 . 118.44(11) yes
C40 . Fe37 . C70 . 109.44(11) yes
C41 . Fe37 . C70 . 129.82(12) yes
C42 . Fe37 . C70 . 167.38(12) yes
C38 . Fe37 . C71 . 167.27(11) yes
C39 . Fe37 . C71 . 150.38(11) yes
C40 . Fe37 . C71 . 116.87(11) yes
C41 . Fe37 . C71 . 107.55(12) yes
C42 . Fe37 . C71 . 128.52(12) yes
C38 . Fe37 . C72 . 129.17(12) yes
C39 . Fe37 . C72 . 168.46(12) yes
C40 . Fe37 . C72 . 148.80(12) yes
C41 . Fe37 . C72 . 115.59(12) yes
C42 . Fe37 . C72 . 106.95(12) yes
C68 . Fe37 . C69 . 40.24(12) yes
C68 . Fe37 . C70 . 67.57(12) yes
C69 . Fe37 . C70 . 40.08(12) yes
C68 . Fe37 . C71 . 67.81(12) yes
C69 . Fe37 . C71 . 67.70(13) yes
C70 . Fe37 . C71 . 40.33(12) yes
C68 . Fe37 . C72 . 40.53(13) yes
C69 . Fe37 . C72 . 68.06(13) yes
C70 . Fe37 . C72 . 68.06(12) yes
C71 . Fe37 . C72 . 40.57(12) yes
Fe37 . C38 . C39 . 70.26(14) yes
Fe37 . C38 . C42 . 69.89(15) yes
C39 . C38 . C42 . 108.8(2) yes
Fe37 . C38 . H381 . 124.1 no
C39 . C38 . H381 . 126.4 no
C42 . C38 . H381 . 124.8 no
C38 . C39 . Fe37 . 68.98(14) yes
C38 . C39 . C40 . 106.8(2) yes
Fe37 . C39 . C40 . 68.99(14) yes
C38 . C39 . C43 . 127.1(2) yes
Fe37 . C39 . C43 . 128.49(17) yes
C40 . C39 . C43 . 126.1(2) yes
C39 . C40 . Fe37 . 70.15(14) yes
C39 . C40 . C41 . 108.5(2) yes
Fe37 . C40 . C41 . 69.81(15) yes
C39 . C40 . H401 . 125.3 no
Fe37 . C40 . H401 . 124.6 no
C41 . C40 . H401 . 126.2 no
C40 . C41 . Fe37 . 69.63(15) yes
C40 . C41 . C42 . 108.3(2) yes
Fe37 . C41 . C42 . 69.76(16) yes
C40 . C41 . H411 . 126.3 no
Fe37 . C41 . H411 . 124.8 no
C42 . C41 . H411 . 125.4 no
C38 . C42 . C41 . 107.7(2) yes
C38 . C42 . Fe37 . 69.45(15) yes
C41 . C42 . Fe37 . 69.62(16) yes
C38 . C42 . H421 . 126.8 no
C41 . C42 . H421 . 125.5 no
Fe37 . C42 . H421 . 127.6 no
C39 . C43 . C44 . 120.6(2) yes
C39 . C43 . C48 . 121.5(2) yes
C44 . C43 . C48 . 117.8(2) yes
C43 . C44 . C45 . 120.7(2) yes
C43 . C44 . H441 . 120.2 no
C45 . C44 . H441 . 119.1 no
C44 . C45 . C46 . 120.3(2) yes
C44 . C45 . H451 . 119.6 no
C46 . C45 . H451 . 120.1 no
C45 . C46 . C47 . 120.9(2) yes
C45 . C46 . H461 . 119.8 no
C47 . C46 . H461 . 119.2 no
C46 . C47 . C48 . 117.6(2) yes
C46 . C47 . B49 . 121.7(2) yes
C48 . C47 . B49 . 120.7(2) yes
C47 . C48 . C43 . 122.5(2) yes
C47 . C48 . H481 . 118.3 no
C43 . C48 . H481 . 119.2 no
C47 . B49 . C50 . 118.5(2) yes
C47 . B49 . C59 . 118.2(2) yes
C50 . B49 . C59 . 123.3(2) yes
B49 . C50 . C51 . 121.0(2) yes
B49 . C50 . C55 . 121.2(2) yes
C51 . C50 . C55 . 117.6(2) yes
C50 . C51 . C52 . 120.6(2) yes
C50 . C51 . C58 . 121.9(2) yes
C52 . C51 . C58 . 117.5(2) yes
C51 . C52 . C53 . 121.8(2) yes
C51 . C52 . H521 . 119.7 no
C53 . C52 . H521 . 118.6 no
C52 . C53 . C54 . 117.6(2) yes
C52 . C53 . C57 . 121.4(2) yes
C54 . C53 . C57 . 120.9(2) yes
C53 . C54 . C55 . 122.3(2) yes
C53 . C54 . H541 . 117.7 no
C55 . C54 . H541 . 120.0 no
C50 . C55 . C54 . 120.0(2) yes
C50 . C55 . C56 . 123.0(2) yes
C54 . C55 . C56 . 117.0(2) yes
C55 . C56 . H562 . 111.6 no
C55 . C56 . H563 . 109.9 no
H562 . C56 . H563 . 108.8 no
C55 . C56 . H561 . 111.5 no
H562 . C56 . H561 . 108.1 no
H563 . C56 . H561 . 106.7 no
C53 . C57 . H573 . 110.2 no
C53 . C57 . H571 . 110.1 no
H573 . C57 . H571 . 108.3 no
C53 . C57 . H572 . 111.1 no
H573 . C57 . H572 . 108.6 no
H571 . C57 . H572 . 108.6 no
C51 . C58 . H581 . 110.8 no
C51 . C58 . H582 . 110.6 no
H581 . C58 . H582 . 107.4 no
C51 . C58 . H583 . 112.4 no
H581 . C58 . H583 . 110.1 no
H582 . C58 . H583 . 105.3 no
B49 . C59 . C60 . 121.5(2) yes
B49 . C59 . C64 . 120.3(2) yes
C60 . C59 . C64 . 118.1(2) yes
C59 . C60 . C61 . 120.3(2) yes
C59 . C60 . C67 . 120.7(2) yes
C61 . C60 . C67 . 118.9(2) yes
C60 . C61 . C62 . 121.6(2) yes
C60 . C61 . H611 . 118.7 no
C62 . C61 . H611 . 119.7 no
C61 . C62 . C63 . 118.3(2) yes
C61 . C62 . C66 . 121.7(2) yes
C63 . C62 . C66 . 120.0(2) yes
C62 . C63 . C64 . 121.8(2) yes
C62 . C63 . H631 . 118.9 no
C64 . C63 . H631 . 119.4 no
C59 . C64 . C63 . 119.8(2) yes
C59 . C64 . C65 . 122.2(2) yes
C63 . C64 . C65 . 118.0(2) yes
C64 . C65 . H651 . 113.4 no
C64 . C65 . H653 . 111.3 no
H651 . C65 . H653 . 106.5 no
C64 . C65 . H652 . 112.0 no
H651 . C65 . H652 . 108.5 no
H653 . C65 . H652 . 104.6 no
C62 . C66 . H662 . 111.4 no
C62 . C66 . H661 . 109.6 no
H662 . C66 . H661 . 108.0 no
C62 . C66 . H663 . 110.9 no
H662 . C66 . H663 . 108.4 no
H661 . C66 . H663 . 108.4 no
C60 . C67 . H672 . 109.6 no
C60 . C67 . H673 . 110.7 no
H672 . C67 . H673 . 109.1 no
C60 . C67 . H671 . 110.4 no
H672 . C67 . H671 . 109.4 no
H673 . C67 . H671 . 107.6 no
Fe37 . C68 . C69 . 69.97(16) yes
Fe37 . C68 . C72 . 69.43(17) yes
C69 . C68 . C72 . 108.2(3) yes
Fe37 . C68 . H681 . 124.7 no
C69 . C68 . H681 . 125.5 no
C72 . C68 . H681 . 126.2 no
C68 . C69 . Fe37 . 69.79(17) yes
C68 . C69 . C70 . 108.0(3) yes
Fe37 . C69 . C70 . 69.71(17) yes
C68 . C69 . H691 . 126.7 no
Fe37 . C69 . H691 . 123.6 no
C70 . C69 . H691 . 125.2 no
C69 . C70 . Fe37 . 70.21(16) yes
C69 . C70 . C71 . 108.3(3) yes
Fe37 . C70 . C71 . 69.68(17) yes
C69 . C70 . H701 . 125.6 no
Fe37 . C70 . H701 . 125.0 no
C71 . C70 . H701 . 126.1 no
C70 . C71 . Fe37 . 69.98(16) yes
C70 . C71 . C72 . 108.1(3) yes
Fe37 . C71 . C72 . 69.72(17) yes
C70 . C71 . H711 . 127.1 no
Fe37 . C71 . H711 . 122.8 no
C72 . C71 . H711 . 124.6 no
C68 . C72 . C71 . 107.4(3) yes
C68 . C72 . Fe37 . 70.04(17) yes
C71 . C72 . Fe37 . 69.72(16) yes
C68 . C72 . H721 . 125.8 no
C71 . C72 . H721 . 126.8 no
Fe37 . C72 . H721 . 123.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C27 . H272 . C16 . 132.24(8) 0.943 2.518 3.228(4) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 13/03/12 at 14:36:04
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,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   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  25,X'S) H   ( 252,X'S) H   ( 251,X'S) H   ( 253,X'S) 
RIDE C   (  26,X'S) H   ( 263,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 273,X'S) H   ( 272,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 301,X'S) H   ( 303,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 353,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) H   ( 363,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  56,X'S) H   ( 562,X'S) H   ( 563,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 573,X'S) H   ( 571,X'S) H   ( 572,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) H   ( 583,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 653,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 662,X'S) H   ( 661,X'S) H   ( 663,X'S) 
RIDE C   (  67,X'S) H   ( 672,X'S) H   ( 673,X'S) H   ( 671,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 13/03/12 at 14:36:04
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIc
_database_code_depnum_ccdc_archive 'CCDC 1063456'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_date             13-04-06
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title '0060RTMK12 in P2(1)/c'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   8.11722(6)
_cell_length_b                   11.63718(10)
_cell_length_c                   28.9944(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5040(7)
_cell_angle_gamma                90
_cell_volume                     2730.39(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
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_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 0.0181 0.0091 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 0.0090 0.0039 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'
Fe -1.1336 3.1974 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'


_cell_formula_units_Z            4

# Given Formula = C34 H35 B1 Fe1 
# Dc =      1.24 Fooo =   1080.00 Mu =     45.59 M =    510.31
# Found Formula = C34 H35 B1 Fe1 
# Dc =      1.24 FOOO =   1080.00 Mu =     45.59 M =    510.31

_chemical_formula_sum            'C34 H35 B1 Fe1'
_chemical_formula_moiety         'C34 H35 B1 Fe1'
_chemical_compound_source        .
_chemical_formula_weight         510.31


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      1.00
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.16
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.21

_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    4.559

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   none
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            24937
_reflns_number_total             5696
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections without Friedels Law is 24937 
# Number of reflections with Friedels Law is 5696 
# Theoretical number of reflections is about 5739 


_diffrn_reflns_theta_min         3.058
_diffrn_reflns_theta_max         76.516
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        74.985
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       36
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              36

_oxford_diffrn_Wilson_B_factor   2.22
_oxford_diffrn_Wilson_scale      0.05

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.29


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     180
_refine_ls_number_parameters     371
_oxford_refine_ls_R_factor_ref   0.0344
_refine_ls_wR_factor_ref         0.0741
_refine_ls_goodness_of_fit_ref   0.9140
_refine_ls_shift/su_max          0.0464847
_refine_ls_shift/su_mean         0.0025103


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5673
_refine_ls_R_factor_all          0.0344
_refine_ls_wR_factor_all         0.0742

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5268
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_gt          0.0712

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 0.113E+04 0.184E+04 0.111E+04 463. 96.4 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
_atom_site_attached_hydrogens
C7 C -0.2871(2) 0.83065(13) 0.22819(6) 0.0315 1.0000 Uani . . . . . .
C8 C -0.3339(2) 0.83811(15) 0.18011(6) 0.0400 1.0000 Uani . . . . . .
C9 C -0.2206(2) 0.77240(17) 0.15653(6) 0.0436 1.0000 Uani . . . . . .
C10 C -0.1036(2) 0.72246(16) 0.18993(5) 0.0361 1.0000 Uani . . . . . .
C11 C -0.14378(17) 0.75952(13) 0.23472(5) 0.0267 1.0000 Uani . . . . . .
C12 C -0.04828(16) 0.73486(12) 0.27888(5) 0.0238 1.0000 Uani . . . . . .
C13 C 0.04931(18) 0.63595(13) 0.28497(5) 0.0278 1.0000 Uani . . . . . .
C14 C 0.14743(17) 0.61839(13) 0.32562(5) 0.0270 1.0000 Uani . . . . . .
C15 C 0.15047(17) 0.69593(13) 0.36279(5) 0.0242 1.0000 Uani . . . . . .
C16 C 0.04778(17) 0.79240(13) 0.35678(5) 0.0271 1.0000 Uani . . . . . .
C17 C -0.04765(18) 0.81242(13) 0.31570(5) 0.0267 1.0000 Uani . . . . . .
C19 C 0.42563(17) 0.59818(12) 0.40237(5) 0.0230 1.0000 Uani . . . . . .
C20 C 0.44737(17) 0.49419(12) 0.42680(5) 0.0245 1.0000 Uani . . . . . .
C21 C 0.58238(18) 0.42355(13) 0.42025(5) 0.0282 1.0000 Uani . . . . . .
C22 C 0.69863(18) 0.45283(13) 0.38961(5) 0.0294 1.0000 Uani . . . . . .
C23 C 0.67828(17) 0.55573(14) 0.36580(5) 0.0288 1.0000 Uani . . . . . .
C24 C 0.54472(17) 0.62809(13) 0.37139(5) 0.0270 1.0000 Uani . . . . . .
C25 C 0.5384(2) 0.74086(15) 0.34580(7) 0.0405 1.0000 Uani . . . . . .
C26 C 0.8434(2) 0.37598(16) 0.38212(7) 0.0447 1.0000 Uani . . . . . .
C27 C 0.3227(2) 0.45481(14) 0.45931(5) 0.0325 1.0000 Uani . . . . . .
C28 C 0.23173(18) 0.73991(13) 0.45379(5) 0.0267 1.0000 Uani . . . . . .
C29 C 0.3490(2) 0.81149(13) 0.47807(5) 0.0314 1.0000 Uani . . . . . .
C30 C 0.3050(2) 0.87607(14) 0.51578(6) 0.0390 1.0000 Uani . . . . . .
C31 C 0.1480(3) 0.87197(15) 0.53114(6) 0.0410 1.0000 Uani . . . . . .
C32 C 0.0351(2) 0.79707(16) 0.50901(6) 0.0395 1.0000 Uani . . . . . .
C33 C 0.07391(19) 0.73109(15) 0.47118(5) 0.0322 1.0000 Uani . . . . . .
C34 C -0.0544(2) 0.64802(19) 0.45107(6) 0.0460 1.0000 Uani . . . . . .
C35 C 0.0997(3) 0.94652(19) 0.57070(7) 0.0587 1.0000 Uani . . . . . .
C36 C 0.5229(2) 0.82386(15) 0.46369(7) 0.0416 1.0000 Uani . . . . . .
C100 C -0.3861(8) 0.5284(7) 0.23992(15) 0.0516 0.5313 Uani D . . 1 1 .
C101 C -0.5293(7) 0.5990(5) 0.23447(17) 0.0524 0.5313 Uani D . . 1 1 .
C102 C -0.5741(5) 0.6115(4) 0.1877(2) 0.0499 0.5313 Uani D . . 1 1 .
C103 C -0.4650(7) 0.5491(6) 0.16299(13) 0.0486 0.5313 Uani D . . 1 1 .
C104 C -0.3456(9) 0.4970(8) 0.1948(2) 0.0484 0.5313 Uani D . . 1 1 .
C200 C -0.4382(8) 0.5494(7) 0.23953(14) 0.0404 0.4687 Uani D . . 1 2 .
C201 C -0.5622(6) 0.6152(5) 0.2140(2) 0.0476 0.4687 Uani D . . 1 2 .
C202 C -0.5406(7) 0.6007(5) 0.16667(17) 0.0517 0.4687 Uani D . . 1 2 .
C203 C -0.4050(8) 0.5278(6) 0.16226(15) 0.0488 0.4687 Uani D . . 1 2 .
C204 C -0.3415(11) 0.4953(10) 0.2077(2) 0.0449 0.4687 Uani D . . 1 2 .
Fe1 Fe -0.33647(3) 0.67040(2) 0.200693(8) 0.0280 1.0000 Uani . . . . . .
B18 B 0.2696(2) 0.67715(14) 0.40742(6) 0.0239 1.0000 Uani . . . . . .
H71 H -0.3429 0.8676 0.2535 0.0381 1.0000 Uiso R . . . . .
H81 H -0.4272 0.8801 0.1660 0.0478 1.0000 Uiso R . . . . .
H91 H -0.2241 0.7581 0.1235 0.0522 1.0000 Uiso R . . . . .
H101 H -0.0126 0.6706 0.1837 0.0433 1.0000 Uiso R . . . . .
H131 H 0.0476 0.5806 0.2613 0.0339 1.0000 Uiso R . . . . .
H141 H 0.2127 0.5512 0.3288 0.0324 1.0000 Uiso R . . . . .
H161 H 0.0458 0.8460 0.3810 0.0339 1.0000 Uiso R . . . . .
H171 H -0.1111 0.8812 0.3122 0.0314 1.0000 Uiso R . . . . .
H211 H 0.5939 0.3540 0.4369 0.0341 1.0000 Uiso R . . . . .
H231 H 0.7565 0.5776 0.3456 0.0350 1.0000 Uiso R . . . . .
H253 H 0.5646 0.7321 0.3144 0.0624 1.0000 Uiso R . . . . .
H252 H 0.6192 0.7915 0.3601 0.0619 1.0000 Uiso R . . . . .
H251 H 0.4362 0.7793 0.3464 0.0620 1.0000 Uiso R . . . . .
H261 H 0.9305 0.4155 0.3689 0.0694 1.0000 Uiso R . . . . .
H262 H 0.8868 0.3439 0.4104 0.0693 1.0000 Uiso R . . . . .
H263 H 0.8093 0.3150 0.3622 0.0694 1.0000 Uiso R . . . . .
H273 H 0.3605 0.3885 0.4767 0.0505 1.0000 Uiso R . . . . .
H272 H 0.3047 0.5130 0.4812 0.0497 1.0000 Uiso R . . . . .
H271 H 0.2201 0.4386 0.4432 0.0498 1.0000 Uiso R . . . . .
H301 H 0.3877 0.9233 0.5316 0.0472 1.0000 Uiso R . . . . .
H321 H -0.0700 0.7896 0.5195 0.0469 1.0000 Uiso R . . . . .
H343 H -0.0980 0.6018 0.4732 0.0710 1.0000 Uiso R . . . . .
H342 H -0.0155 0.6001 0.4270 0.0692 1.0000 Uiso R . . . . .
H341 H -0.1451 0.6900 0.4365 0.0710 1.0000 Uiso R . . . . .
H351 H 0.0363 0.9029 0.5903 0.0885 1.0000 Uiso R . . . . .
H352 H 0.1935 0.9760 0.5885 0.0887 1.0000 Uiso R . . . . .
H353 H 0.0337 1.0092 0.5596 0.0894 1.0000 Uiso R . . . . .
H363 H 0.5924 0.8604 0.4883 0.0622 1.0000 Uiso R . . . . .
H362 H 0.5705 0.7493 0.4575 0.0626 1.0000 Uiso R . . . . .
H361 H 0.5245 0.8703 0.4360 0.0633 1.0000 Uiso R . . . . .
H1001 H -0.3271 0.5066 0.2698 0.0621 0.5313 Uiso R . . 1 1 .
H1011 H -0.5825 0.6369 0.2593 0.0626 0.5313 Uiso R . . 1 1 .
H1021 H -0.6656 0.6587 0.1742 0.0606 0.5313 Uiso R . . 1 1 .
H1031 H -0.4684 0.5424 0.1307 0.0597 0.5313 Uiso R . . 1 1 .
H1041 H -0.2527 0.4478 0.1878 0.0595 0.5313 Uiso R . . 1 1 .
H2001 H -0.4207 0.5444 0.2720 0.0493 0.4687 Uiso R . . 1 2 .
H2011 H -0.6424 0.6603 0.2268 0.0584 0.4687 Uiso R . . 1 2 .
H2021 H -0.6061 0.6390 0.1412 0.0621 0.4687 Uiso R . . 1 2 .
H2031 H -0.3610 0.5060 0.1330 0.0574 0.4687 Uiso R . . 1 2 .
H2041 H -0.2448 0.4472 0.2160 0.0531 0.4687 Uiso R . . 1 2 .

_refine_ls_extinction_coef       13(2)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          4.64(5)
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
C7 . C8 . 1.418(2) yes
C7 . C11 . 1.428(2) yes
C7 . Fe1 . 2.0551(15) yes
C7 . H71 . 0.990 no
C8 . C9 . 1.413(3) yes
C8 . Fe1 . 2.0414(16) yes
C8 . H81 . 0.965 no
C9 . C10 . 1.426(2) yes
C9 . Fe1 . 2.0304(17) yes
C9 . H91 . 0.971 no
C10 . C11 . 1.430(2) yes
C10 . Fe1 . 2.0325(16) yes
C10 . H101 . 0.981 no
C11 . C12 . 1.4721(19) yes
C11 . Fe1 . 2.0623(14) yes
C12 . C13 . 1.401(2) yes
C12 . C17 . 1.398(2) yes
C13 . C14 . 1.385(2) yes
C13 . H131 . 0.941 no
C14 . C15 . 1.404(2) yes
C14 . H141 . 0.945 no
C15 . C16 . 1.401(2) yes
C15 . B18 . 1.569(2) yes
C16 . C17 . 1.389(2) yes
C16 . H161 . 0.940 no
C17 . H171 . 0.953 no
C19 . C20 . 1.406(2) yes
C19 . C24 . 1.4136(19) yes
C19 . B18 . 1.581(2) yes
C20 . C21 . 1.395(2) yes
C20 . C27 . 1.507(2) yes
C21 . C22 . 1.388(2) yes
C21 . H211 . 0.943 no
C22 . C23 . 1.386(2) yes
C22 . C26 . 1.506(2) yes
C23 . C24 . 1.392(2) yes
C23 . H231 . 0.933 no
C24 . C25 . 1.507(2) yes
C25 . H253 . 0.956 no
C25 . H252 . 0.953 no
C25 . H251 . 0.944 no
C26 . H261 . 0.949 no
C26 . H262 . 0.944 no
C26 . H263 . 0.942 no
C27 . H273 . 0.959 no
C27 . H272 . 0.947 no
C27 . H271 . 0.942 no
C28 . C29 . 1.411(2) yes
C28 . C33 . 1.417(2) yes
C28 . B18 . 1.581(2) yes
C29 . C30 . 1.396(2) yes
C29 . C36 . 1.510(2) yes
C30 . C31 . 1.383(3) yes
C30 . H301 . 0.957 no
C31 . C32 . 1.385(3) yes
C31 . C35 . 1.514(2) yes
C32 . C33 . 1.395(2) yes
C32 . H321 . 0.932 no
C33 . C34 . 1.505(2) yes
C34 . H343 . 0.930 no
C34 . H342 . 0.966 no
C34 . H341 . 0.954 no
C35 . H351 . 0.946 no
C35 . H352 . 0.950 no
C35 . H353 . 0.946 no
C36 . H363 . 0.973 no
C36 . H362 . 0.972 no
C36 . H361 . 0.969 no
C100 . C101 . 1.422(4) yes
C100 . C104 . 1.421(4) yes
C100 . Fe1 . 2.063(7) yes
C100 . H1001 . 0.989 no
C101 . C102 . 1.384(4) yes
C101 . Fe1 . 2.083(4) yes
C101 . H1011 . 0.973 no
C102 . C103 . 1.387(4) yes
C102 . Fe1 . 2.054(4) yes
C102 . H1021 . 0.980 no
C103 . C104 . 1.421(4) yes
C103 . H1031 . 0.938 no
C104 . Fe1 . 2.026(10) yes
C104 . H1041 . 0.980 no
C200 . C201 . 1.424(4) yes
C200 . C204 . 1.406(4) yes
C200 . H2001 . 0.942 no
C201 . C202 . 1.408(4) yes
C201 . H2011 . 0.936 no
C202 . C203 . 1.404(4) yes
C202 . Fe1 . 2.030(5) yes
C202 . H2021 . 0.982 no
C203 . C204 . 1.428(4) yes
C203 . Fe1 . 2.051(6) yes
C203 . H2031 . 0.979 no
C204 . Fe1 . 2.049(11) yes
C204 . H2041 . 0.979 no
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
C8 . C7 . C11 . 108.57(15) yes
C8 . C7 . Fe1 . 69.23(9) yes
C11 . C7 . Fe1 . 69.98(9) yes
C8 . C7 . H71 . 126.7 no
C11 . C7 . H71 . 124.7 no
Fe1 . C7 . H71 . 126.5 no
C7 . C8 . C9 . 107.94(15) yes
C7 . C8 . Fe1 . 70.26(9) yes
C9 . C8 . Fe1 . 69.27(10) yes
C7 . C8 . H81 . 126.0 no
C9 . C8 . H81 . 126.1 no
Fe1 . C8 . H81 . 125.6 no
C8 . C9 . C10 . 108.43(15) yes
C8 . C9 . Fe1 . 70.11(10) yes
C10 . C9 . Fe1 . 69.53(9) yes
C8 . C9 . H91 . 126.9 no
C10 . C9 . H91 . 124.6 no
Fe1 . C9 . H91 . 122.9 no
C9 . C10 . C11 . 107.84(16) yes
C9 . C10 . Fe1 . 69.38(9) yes
C11 . C10 . Fe1 . 70.68(8) yes
C9 . C10 . H101 . 126.6 no
C11 . C10 . H101 . 125.5 no
Fe1 . C10 . H101 . 124.6 no
C10 . C11 . C7 . 107.21(14) yes
C10 . C11 . C12 . 126.08(14) yes
C7 . C11 . C12 . 126.60(14) yes
C10 . C11 . Fe1 . 68.44(9) yes
C7 . C11 . Fe1 . 69.43(8) yes
C12 . C11 . Fe1 . 130.23(10) yes
C11 . C12 . C13 . 121.58(13) yes
C11 . C12 . C17 . 120.57(13) yes
C13 . C12 . C17 . 117.80(13) yes
C12 . C13 . C14 . 120.68(14) yes
C12 . C13 . H131 . 119.7 no
C14 . C13 . H131 . 119.7 no
C13 . C14 . C15 . 122.18(13) yes
C13 . C14 . H141 . 119.0 no
C15 . C14 . H141 . 118.8 no
C14 . C15 . C16 . 116.42(13) yes
C14 . C15 . B18 . 121.07(13) yes
C16 . C15 . B18 . 122.45(13) yes
C15 . C16 . C17 . 121.85(14) yes
C15 . C16 . H161 . 118.9 no
C17 . C16 . H161 . 119.3 no
C12 . C17 . C16 . 121.00(13) yes
C12 . C17 . H171 . 119.5 no
C16 . C17 . H171 . 119.5 no
C20 . C19 . C24 . 117.84(13) yes
C20 . C19 . B18 . 121.55(12) yes
C24 . C19 . B18 . 120.56(12) yes
C19 . C20 . C21 . 120.49(13) yes
C19 . C20 . C27 . 120.85(13) yes
C21 . C20 . C27 . 118.63(13) yes
C20 . C21 . C22 . 121.55(14) yes
C20 . C21 . H211 . 118.9 no
C22 . C21 . H211 . 119.5 no
C21 . C22 . C23 . 118.07(14) yes
C21 . C22 . C26 . 121.59(15) yes
C23 . C22 . C26 . 120.34(15) yes
C22 . C23 . C24 . 121.87(14) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 118.9 no
C19 . C24 . C23 . 120.18(13) yes
C19 . C24 . C25 . 121.93(13) yes
C23 . C24 . C25 . 117.79(13) yes
C24 . C25 . H253 . 112.0 no
C24 . C25 . H252 . 109.2 no
H253 . C25 . H252 . 106.5 no
C24 . C25 . H251 . 113.5 no
H253 . C25 . H251 . 109.3 no
H252 . C25 . H251 . 105.9 no
C22 . C26 . H261 . 112.6 no
C22 . C26 . H262 . 110.6 no
H261 . C26 . H262 . 107.7 no
C22 . C26 . H263 . 109.9 no
H261 . C26 . H263 . 108.1 no
H262 . C26 . H263 . 107.8 no
C20 . C27 . H273 . 111.8 no
C20 . C27 . H272 . 110.4 no
H273 . C27 . H272 . 106.4 no
C20 . C27 . H271 . 111.2 no
H273 . C27 . H271 . 109.5 no
H272 . C27 . H271 . 107.4 no
C29 . C28 . C33 . 117.31(14) yes
C29 . C28 . B18 . 121.89(13) yes
C33 . C28 . B18 . 120.71(13) yes
C28 . C29 . C30 . 120.28(16) yes
C28 . C29 . C36 . 121.83(15) yes
C30 . C29 . C36 . 117.87(15) yes
C29 . C30 . C31 . 122.19(16) yes
C29 . C30 . H301 . 118.2 no
C31 . C30 . H301 . 119.6 no
C30 . C31 . C32 . 117.72(15) yes
C30 . C31 . C35 . 121.59(18) yes
C32 . C31 . C35 . 120.69(19) yes
C31 . C32 . C33 . 121.90(17) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 118.3 no
C28 . C33 . C32 . 120.42(15) yes
C28 . C33 . C34 . 121.76(14) yes
C32 . C33 . C34 . 117.78(15) yes
C33 . C34 . H343 . 113.2 no
C33 . C34 . H342 . 113.3 no
H343 . C34 . H342 . 109.2 no
C33 . C34 . H341 . 109.2 no
H343 . C34 . H341 . 106.3 no
H342 . C34 . H341 . 105.1 no
C31 . C35 . H351 . 109.5 no
C31 . C35 . H352 . 112.1 no
H351 . C35 . H352 . 108.5 no
C31 . C35 . H353 . 111.0 no
H351 . C35 . H353 . 107.3 no
H352 . C35 . H353 . 108.3 no
C29 . C36 . H363 . 109.8 no
C29 . C36 . H362 . 111.1 no
H363 . C36 . H362 . 108.1 no
C29 . C36 . H361 . 110.8 no
H363 . C36 . H361 . 108.7 no
H362 . C36 . H361 . 108.2 no
C101 . C100 . C104 . 107.02(6) yes
C101 . C100 . Fe1 . 70.7(3) yes
C104 . C100 . Fe1 . 68.3(5) yes
C101 . C100 . H1001 . 125.5 no
C104 . C100 . H1001 . 127.5 no
Fe1 . C100 . H1001 . 125.9 no
C100 . C101 . C102 . 108.60(6) yes
C100 . C101 . Fe1 . 69.2(3) yes
C102 . C101 . Fe1 . 69.3(3) yes
C100 . C101 . H1011 . 125.9 no
C102 . C101 . H1011 . 125.4 no
Fe1 . C101 . H1011 . 124.1 no
C101 . C102 . C103 . 108.79(6) yes
C101 . C102 . Fe1 . 71.6(3) yes
C103 . C102 . Fe1 . 69.0(3) yes
C101 . C102 . H1021 . 125.7 no
C103 . C102 . H1021 . 125.5 no
Fe1 . C102 . H1021 . 123.9 no
C102 . C103 . C104 . 108.58(6) yes
C102 . C103 . H1031 . 126.1 no
C104 . C103 . H1031 . 125.3 no
C103 . C104 . C100 . 107.01(6) yes
C103 . C104 . Fe1 . 69.4(4) yes
C100 . C104 . Fe1 . 71.1(4) yes
C103 . C104 . H1041 . 127.7 no
C100 . C104 . H1041 . 125.3 no
Fe1 . C104 . H1041 . 125.1 no
C201 . C200 . C204 . 107.94(6) yes
C201 . C200 . H2001 . 126.6 no
C204 . C200 . H2001 . 125.4 no
C200 . C201 . C202 . 107.75(6) yes
C200 . C201 . H2011 . 125.6 no
C202 . C201 . H2011 . 126.7 no
C201 . C202 . C203 . 108.64(6) yes
C201 . C202 . Fe1 . 68.7(3) yes
C203 . C202 . Fe1 . 70.7(3) yes
C201 . C202 . H2021 . 125.3 no
C203 . C202 . H2021 . 126.0 no
Fe1 . C202 . H2021 . 123.8 no
C202 . C203 . C204 . 107.73(6) yes
C202 . C203 . Fe1 . 69.1(3) yes
C204 . C203 . Fe1 . 69.5(5) yes
C202 . C203 . H2031 . 125.3 no
C204 . C203 . H2031 . 127.0 no
Fe1 . C203 . H2031 . 125.4 no
C203 . C204 . C200 . 107.93(6) yes
C203 . C204 . Fe1 . 69.7(4) yes
C200 . C204 . Fe1 . 68.7(5) yes
C203 . C204 . H2041 . 127.1 no
C200 . C204 . H2041 . 124.9 no
Fe1 . C204 . H2041 . 124.8 no
C101 . Fe1 . C100 . 40.12(13) yes
C101 . Fe1 . C11 . 123.04(14) yes
C100 . Fe1 . C11 . 108.21(15) yes
C101 . Fe1 . C7 . 108.08(13) yes
C100 . Fe1 . C7 . 123.60(18) yes
C11 . Fe1 . C7 . 40.59(6) yes
C101 . Fe1 . C102 . 39.08(12) yes
C100 . Fe1 . C102 . 67.22(16) yes
C11 . Fe1 . C102 . 157.18(17) yes
C7 . Fe1 . C102 . 121.73(13) yes
C101 . Fe1 . C8 . 122.95(17) yes
C100 . Fe1 . C8 . 159.0(2) yes
C11 . Fe1 . C8 . 68.55(6) yes
C7 . Fe1 . C8 . 40.51(7) yes
C102 . Fe1 . C8 . 107.25(13) yes
C101 . Fe1 . C10 . 158.95(18) yes
C100 . Fe1 . C10 . 123.19(17) yes
C11 . Fe1 . C10 . 40.88(6) yes
C7 . Fe1 . C10 . 68.51(7) yes
C102 . Fe1 . C10 . 160.51(18) yes
C101 . Fe1 . C9 . 158.75(19) yes
C100 . Fe1 . C9 . 159.4(2) yes
C11 . Fe1 . C9 . 68.66(6) yes
C7 . Fe1 . C9 . 68.17(7) yes
C102 . Fe1 . C9 . 123.66(17) yes
C101 . Fe1 . C104 . 67.6(2) yes
C100 . Fe1 . C104 . 40.65(17) yes
C11 . Fe1 . C104 . 124.22(19) yes
C7 . Fe1 . C104 . 160.24(18) yes
C102 . Fe1 . C104 . 67.9(2) yes
C8 . Fe1 . C10 . 68.85(8) yes
C8 . Fe1 . C9 . 40.61(8) yes
C10 . Fe1 . C9 . 41.09(7) yes
C8 . Fe1 . C104 . 158.25(19) yes
C10 . Fe1 . C104 . 108.2(2) yes
C9 . Fe1 . C104 . 123.0(2) yes
C11 . Fe1 . C7 . 40.59(6) yes
C11 . Fe1 . C203 . 146.07(19) yes
C7 . Fe1 . C203 . 168.85(19) yes
C11 . Fe1 . C204 . 118.2(2) yes
C7 . Fe1 . C204 . 150.3(2) yes
C203 . Fe1 . C204 . 40.76(18) yes
C11 . Fe1 . C8 . 68.55(6) yes
C7 . Fe1 . C8 . 40.51(7) yes
C203 . Fe1 . C8 . 128.55(18) yes
C204 . Fe1 . C8 . 168.7(2) yes
C11 . Fe1 . C10 . 40.88(6) yes
C7 . Fe1 . C10 . 68.51(7) yes
C203 . Fe1 . C10 . 111.92(16) yes
C204 . Fe1 . C10 . 109.7(2) yes
C8 . Fe1 . C10 . 68.85(8) yes
C11 . Fe1 . C9 . 68.66(6) yes
C7 . Fe1 . C9 . 68.17(7) yes
C203 . Fe1 . C9 . 104.45(16) yes
C204 . Fe1 . C9 . 131.2(2) yes
C8 . Fe1 . C9 . 40.61(8) yes
C11 . Fe1 . C202 . 173.22(18) yes
C7 . Fe1 . C202 . 132.69(19) yes
C203 . Fe1 . C202 . 40.24(14) yes
C204 . Fe1 . C202 . 68.2(3) yes
C8 . Fe1 . C202 . 105.47(14) yes
C10 . Fe1 . C9 . 41.09(7) yes
C10 . Fe1 . C202 . 141.09(19) yes
C9 . Fe1 . C202 . 109.15(15) yes
C28 . B18 . C19 . 123.91(13) yes
C28 . B18 . C15 . 119.25(13) yes
C19 . B18 . C15 . 116.81(12) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C25 . H251 . C15 . 128.82(5) 0.944 2.592 3.267(4) yes
C36 . H362 . C19 . 123.48(5) 0.972 2.595 3.235(4) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 06/04/13 at 09:30:11
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  25,X'S) H   ( 253,X'S) H   ( 252,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 273,X'S) H   ( 272,X'S) H   ( 271,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 343,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) H   ( 353,X'S) 
RIDE C   (  36,X'S) H   ( 363,X'S) H   ( 362,X'S) H   ( 361,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 200,X'S) H   (2001,X'S) 
RIDE C   ( 201,X'S) H   (2011,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) 
RIDE C   ( 203,X'S) H   (2031,X'S) 
RIDE C   ( 204,X'S) H   (2041,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 06/04/13 at 09:30:11
#
#LIST     16                                                                    
SAME C(100) C(101) C(102) C(103) C(104) AND 
CONT C(104) C(103) C(102) C(101) C(100) 
SAME C(200) C(201) C(202) C(203) C(204) AND 
CONT C(204) C(203) C(202) C(201) C(200) 
SIMU 0.01 C(100) C(101) C(102) C(103) C(104) AND 
CONT C(104) C(103) C(102) C(101) C(100) 
SIMU 0.01 C(200) C(201) C(202) C(203) C(204) AND 
CONT C(204) C(203) C(202) C(201) C(200) 
DELU 0.01 C(100) C(101) C(102) C(103) C(104) AND 
CONT C(104) C(103) C(102) C(101) C(100) 
DELU 0.01 C(200) C(201) C(202) C(203) C(204) AND 
CONT C(204) C(203) C(202) C(201) C(200) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
