# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/cc110vmj
_database_code_depnum_ccdc_archive 'CCDC 954137'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201308475 2013
_audit_update_record             
;
2013-08-06 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;

_cell_length_a                   11.7155(3)
_cell_length_b                   12.6410(4)
_cell_length_c                   15.6649(3)
_cell_angle_alpha                83.830(2)
_cell_angle_beta                 79.824(2)
_cell_angle_gamma                66.833(3)
_cell_volume                     2097.42(11)

_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 0.0181 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'
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'
O 0.0492 0.0322 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'
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'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 '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'
Cl 0.3639 0.7018 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'
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'


_cell_formula_units_Z            2

# Given Formula = C42 H42 B1 Cl6 F10 Fe1 N2 O1 P1 
# Dc =      1.73 Fooo =    952.00 Mu =     75.13 M =   1091.14
# Found Formula = C41 H43 B1 Cl3 F10 Fe1 P1 
# Dc =      1.47 FOOO =    952.00 Mu =     56.58 M =    929.76

_chemical_formula_sum            'C41 H43 B1 Cl3 F10 Fe1 P1'
_chemical_formula_moiety         'C41 H43 B1 Cl3 F10 Fe1 P1'
_chemical_compound_source        .
_chemical_formula_weight         929.76


_cell_measurement_reflns_used    12884
_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          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    5.658

# Sheldrick geometric approximatio 0.57 0.57 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_T_max  0.57
_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/2θ

# 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            8635
_reflns_number_total             8635
_diffrn_reflns_av_R_equivalents  0.019
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8635 
# Theoretical number of reflections is about 17562 


_diffrn_reflns_theta_min         3.807
_diffrn_reflns_theta_max         76.191
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        73.143
_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       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   2.25
_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         -0.51
_refine_diff_density_max         0.54


# 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         8600
_refine_ls_number_restraints     0
_refine_ls_number_parameters     514
_oxford_refine_ls_R_factor_ref   0.0374
_refine_ls_wR_factor_ref         0.0838
_refine_ls_goodness_of_fit_ref   0.9099
_refine_ls_shift/su_max          0.0010927
_refine_ls_shift/su_mean         0.0000395


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8600
_refine_ls_R_factor_all          0.0374
_refine_ls_wR_factor_all         0.0838

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8181
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_gt          0.0824

# 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: 
 0.146E+04 0.242E+04 0.147E+04 599. 136. 
;

# 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 0.28637(3) 0.70537(3) 0.582798(19) 0.0293 1.0000 Uani . . . . . .
C2 C 0.4011(2) 0.6729(2) 0.67432(14) 0.0420 1.0000 Uani . . . . . .
C3 C 0.2760(2) 0.73935(18) 0.71245(12) 0.0324 1.0000 Uani . . . . . .
C4 C 0.2029(3) 0.6730(2) 0.70321(14) 0.0428 1.0000 Uani . . . . . .
C5 C 0.2837(3) 0.5685(2) 0.66308(16) 0.0562 1.0000 Uani . . . . . .
C6 C 0.4052(3) 0.5683(2) 0.64579(17) 0.0561 1.0000 Uani . . . . . .
B7 B 0.2167(2) 0.8614(2) 0.75842(13) 0.0277 1.0000 Uani . . . . . .
F8 F 0.08352(10) 0.89703(11) 0.77409(7) 0.0342 1.0000 Uani . . . . . .
C9 C 0.25896(17) 0.95833(17) 0.69583(11) 0.0263 1.0000 Uani . . . . . .
C10 C 0.17967(17) 1.04554(17) 0.64675(12) 0.0283 1.0000 Uani . . . . . .
F11 F 0.05765(10) 1.06310(11) 0.65135(8) 0.0352 1.0000 Uani . . . . . .
C12 C 0.2185(2) 1.12027(18) 0.58759(13) 0.0337 1.0000 Uani . . . . . .
F13 F 0.13802(13) 1.20255(12) 0.54190(9) 0.0478 1.0000 Uani . . . . . .
C14 C 0.3426(2) 1.10688(19) 0.57600(13) 0.0346 1.0000 Uani . . . . . .
F15 F 0.38444(14) 1.17580(13) 0.51923(10) 0.0520 1.0000 Uani . . . . . .
C16 C 0.42437(19) 1.02136(19) 0.62299(13) 0.0337 1.0000 Uani . . . . . .
C17 C 0.38103(18) 0.95191(18) 0.68176(12) 0.0304 1.0000 Uani . . . . . .
F18 F 0.46730(11) 0.87146(12) 0.72740(8) 0.0391 1.0000 Uani . . . . . .
F19 F 0.54653(12) 1.00664(13) 0.61101(9) 0.0445 1.0000 Uani . . . . . .
C20 C 0.25798(17) 0.85602(17) 0.85682(12) 0.0265 1.0000 Uani . . . . . .
C21 C 0.35604(18) 0.76929(18) 0.89243(12) 0.0298 1.0000 Uani . . . . . .
F22 F 0.43616(12) 0.67872(12) 0.84619(8) 0.0435 1.0000 Uani . . . . . .
C23 C 0.37883(17) 0.76748(17) 0.97651(12) 0.0271 1.0000 Uani . . . . . .
F24 F 0.47836(11) 0.67749(11) 1.00168(7) 0.0367 1.0000 Uani . . . . . .
C25 C 0.30407(16) 0.85243(16) 1.03449(11) 0.0226 1.0000 Uani . . . . . .
P26 P 0.33114(4) 0.84040(4) 1.14693(3) 0.0203 1.0000 Uani . . . . . .
C27 C 0.50078(16) 0.79022(16) 1.14608(11) 0.0236 1.0000 Uani . . . . . .
C28 C 0.56710(17) 0.85443(18) 1.07992(13) 0.0291 1.0000 Uani . . . . . .
C29 C 0.70992(17) 0.79317(18) 1.07713(13) 0.0308 1.0000 Uani . . . . . .
C30 C 0.74798(18) 0.78218(19) 1.16678(14) 0.0333 1.0000 Uani . . . . . .
C31 C 0.67829(17) 0.72238(18) 1.23300(13) 0.0301 1.0000 Uani . . . . . .
C32 C 0.53578(17) 0.78436(18) 1.23696(12) 0.0279 1.0000 Uani . . . . . .
C33 C 0.24089(16) 0.97761(16) 1.19896(11) 0.0237 1.0000 Uani . . . . . .
C34 C 0.29116(18) 1.07163(17) 1.16351(13) 0.0290 1.0000 Uani . . . . . .
C35 C 0.2005(2) 1.18725(18) 1.20019(15) 0.0379 1.0000 Uani . . . . . .
C36 C 0.1851(2) 1.18020(19) 1.29906(15) 0.0384 1.0000 Uani . . . . . .
C37 C 0.14204(18) 1.08362(18) 1.33666(13) 0.0316 1.0000 Uani . . . . . .
C38 C 0.22805(17) 0.96676(17) 1.29918(11) 0.0261 1.0000 Uani . . . . . .
C39 C 0.27463(16) 0.73246(16) 1.20425(11) 0.0237 1.0000 Uani . . . . . .
C40 C 0.13309(17) 0.77174(18) 1.20061(12) 0.0284 1.0000 Uani . . . . . .
C41 C 0.08233(19) 0.68687(19) 1.25413(14) 0.0345 1.0000 Uani . . . . . .
C42 C 0.1525(2) 0.5657(2) 1.22250(15) 0.0396 1.0000 Uani . . . . . .
C43 C 0.2924(2) 0.52691(19) 1.22591(17) 0.0425 1.0000 Uani . . . . . .
C44 C 0.34702(19) 0.60938(18) 1.17309(15) 0.0352 1.0000 Uani . . . . . .
C45 C 0.20618(16) 0.94101(15) 0.99880(11) 0.0226 1.0000 Uani . . . . . .
C46 C 0.18722(16) 0.94228(16) 0.91403(12) 0.0245 1.0000 Uani . . . . . .
F47 F 0.09243(10) 1.03611(10) 0.88784(7) 0.0309 1.0000 Uani . . . . . .
F48 F 0.12593(10) 1.02962(9) 1.04619(7) 0.0282 1.0000 Uani . . . . . .
C49 C 0.1631(2) 0.7528(2) 0.49435(14) 0.0423 1.0000 Uani . . . . . .
C50 C 0.2813(3) 0.6718(2) 0.45970(15) 0.0477 1.0000 Uani . . . . . .
C51 C 0.3729(2) 0.7198(2) 0.45991(14) 0.0429 1.0000 Uani . . . . . .
C52 C 0.3103(2) 0.8302(2) 0.49540(13) 0.0363 1.0000 Uani . . . . . .
C53 C 0.1804(2) 0.8502(2) 0.51649(13) 0.0351 1.0000 Uani . . . . . .
Cl54 Cl 0.94102(5) 0.46621(5) 0.11710(4) 0.0434 1.0000 Uani . . . . . .
C55 C 0.8567(2) 0.39140(18) 0.08695(14) 0.0341 1.0000 Uani . . . . . .
Cl56 Cl 0.95382(5) 0.28341(5) 0.01529(4) 0.0473 1.0000 Uani . . . . . .
Cl57 Cl 0.72565(5) 0.48573(5) 0.03938(5) 0.0519 1.0000 Uani . . . . . .
H21 H 0.4737 0.6968 0.6683 0.0501 1.0000 Uiso R . . . . .
H41 H 0.1110 0.6972 0.7202 0.0513 1.0000 Uiso R . . . . .
H51 H 0.2578 0.5092 0.6462 0.0673 1.0000 Uiso R . . . . .
H61 H 0.4772 0.5084 0.6196 0.0670 1.0000 Uiso R . . . . .
H271 H 0.5336 0.7104 1.1286 0.0280 1.0000 Uiso R . . . . .
H281 H 0.5420 0.9331 1.0974 0.0355 1.0000 Uiso R . . . . .
H282 H 0.5453 0.8565 1.0231 0.0354 1.0000 Uiso R . . . . .
H291 H 0.7508 0.8366 1.0383 0.0371 1.0000 Uiso R . . . . .
H292 H 0.7372 0.7158 1.0557 0.0368 1.0000 Uiso R . . . . .
H301 H 0.7282 0.8578 1.1841 0.0398 1.0000 Uiso R . . . . .
H302 H 0.8366 0.7412 1.1643 0.0396 1.0000 Uiso R . . . . .
H311 H 0.7009 0.7199 1.2902 0.0356 1.0000 Uiso R . . . . .
H312 H 0.7024 0.6438 1.2164 0.0357 1.0000 Uiso R . . . . .
H321 H 0.5091 0.8624 1.2558 0.0331 1.0000 Uiso R . . . . .
H322 H 0.4936 0.7439 1.2774 0.0330 1.0000 Uiso R . . . . .
H331 H 0.1566 1.0003 1.1840 0.0274 1.0000 Uiso R . . . . .
H341 H 0.3724 1.0543 1.1817 0.0343 1.0000 Uiso R . . . . .
H342 H 0.3004 1.0765 1.1011 0.0348 1.0000 Uiso R . . . . .
H351 H 0.2336 1.2463 1.1770 0.0440 1.0000 Uiso R . . . . .
H352 H 0.1187 1.2081 1.1820 0.0447 1.0000 Uiso R . . . . .
H361 H 0.1251 1.2531 1.3202 0.0451 1.0000 Uiso R . . . . .
H362 H 0.2647 1.1664 1.3160 0.0454 1.0000 Uiso R . . . . .
H371 H 0.1408 1.0768 1.3997 0.0367 1.0000 Uiso R . . . . .
H372 H 0.0579 1.1024 1.3246 0.0373 1.0000 Uiso R . . . . .
H381 H 0.3093 0.9420 1.3162 0.0302 1.0000 Uiso R . . . . .
H382 H 0.1927 0.9094 1.3212 0.0309 1.0000 Uiso R . . . . .
H391 H 0.2871 0.7323 1.2642 0.0275 1.0000 Uiso R . . . . .
H401 H 0.0893 0.8484 1.2198 0.0340 1.0000 Uiso R . . . . .
H402 H 0.1221 0.7717 1.1411 0.0336 1.0000 Uiso R . . . . .
H411 H 0.0924 0.6880 1.3146 0.0403 1.0000 Uiso R . . . . .
H412 H -0.0053 0.7113 1.2507 0.0416 1.0000 Uiso R . . . . .
H421 H 0.1191 0.5144 1.2576 0.0480 1.0000 Uiso R . . . . .
H422 H 0.1393 0.5642 1.1629 0.0476 1.0000 Uiso R . . . . .
H431 H 0.3054 0.5230 1.2856 0.0506 1.0000 Uiso R . . . . .
H432 H 0.3355 0.4493 1.2041 0.0510 1.0000 Uiso R . . . . .
H441 H 0.4338 0.5851 1.1794 0.0422 1.0000 Uiso R . . . . .
H442 H 0.3401 0.6082 1.1124 0.0422 1.0000 Uiso R . . . . .
H491 H 0.0868 0.7402 0.5034 0.0516 1.0000 Uiso R . . . . .
H501 H 0.2985 0.5958 0.4414 0.0572 1.0000 Uiso R . . . . .
H511 H 0.4624 0.6832 0.4425 0.0515 1.0000 Uiso R . . . . .
H521 H 0.3490 0.8814 0.5048 0.0433 1.0000 Uiso R . . . . .
H531 H 0.1145 0.9199 0.5419 0.0417 1.0000 Uiso R . . . . .
H551 H 0.8244 0.3559 0.1391 0.0407 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.10(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 . 2.037(2) yes
Fe1 . C3 . 2.0936(19) yes
Fe1 . C4 . 2.044(2) yes
Fe1 . C5 . 2.034(2) yes
Fe1 . C6 . 2.033(3) yes
Fe1 . C49 . 2.052(2) yes
Fe1 . C50 . 2.034(2) yes
Fe1 . C51 . 2.036(2) yes
Fe1 . C52 . 2.047(2) yes
Fe1 . C53 . 2.057(2) yes
C2 . C3 . 1.428(3) yes
C2 . C6 . 1.421(4) yes
C2 . H21 . 0.995 no
C3 . C4 . 1.447(3) yes
C3 . B7 . 1.612(3) yes
C4 . C5 . 1.422(4) yes
C4 . H41 . 0.990 no
C5 . C6 . 1.401(4) yes
C5 . H51 . 0.986 no
C6 . H61 . 0.946 no
B7 . F8 . 1.426(2) yes
B7 . C9 . 1.660(3) yes
B7 . C20 . 1.682(3) yes
C9 . C10 . 1.391(3) yes
C9 . C17 . 1.379(3) yes
C10 . F11 . 1.347(2) yes
C10 . C12 . 1.400(3) yes
C12 . F13 . 1.338(2) yes
C12 . C14 . 1.377(3) yes
C14 . F15 . 1.344(2) yes
C14 . C16 . 1.375(3) yes
C16 . C17 . 1.374(3) yes
C16 . F19 . 1.349(2) yes
C17 . F18 . 1.363(2) yes
C20 . C21 . 1.392(3) yes
C20 . C46 . 1.384(3) yes
C21 . F22 . 1.345(2) yes
C21 . C23 . 1.385(3) yes
C23 . F24 . 1.353(2) yes
C23 . C25 . 1.391(2) yes
C25 . P26 . 1.8244(17) yes
C25 . C45 . 1.401(2) yes
P26 . C27 . 1.8311(17) yes
P26 . C33 . 1.8295(18) yes
P26 . C39 . 1.8286(19) yes
C27 . C28 . 1.539(2) yes
C27 . C32 . 1.536(2) yes
C27 . H271 . 0.978 no
C28 . C29 . 1.537(2) yes
C28 . H281 . 0.975 no
C28 . H282 . 0.963 no
C29 . C30 . 1.524(3) yes
C29 . H291 . 0.966 no
C29 . H292 . 0.979 no
C30 . C31 . 1.527(3) yes
C30 . H301 . 0.949 no
C30 . H302 . 0.957 no
C31 . C32 . 1.533(2) yes
C31 . H311 . 0.973 no
C31 . H312 . 0.972 no
C32 . H321 . 0.973 no
C32 . H322 . 0.962 no
C33 . C34 . 1.537(3) yes
C33 . C38 . 1.547(2) yes
C33 . H331 . 0.978 no
C34 . C35 . 1.529(3) yes
C34 . H341 . 0.976 no
C34 . H342 . 0.962 no
C35 . C36 . 1.524(3) yes
C35 . H351 . 0.980 no
C35 . H352 . 0.975 no
C36 . C37 . 1.522(3) yes
C36 . H361 . 0.963 no
C36 . H362 . 0.959 no
C37 . C38 . 1.532(3) yes
C37 . H371 . 0.979 no
C37 . H372 . 0.967 no
C38 . H381 . 0.955 no
C38 . H382 . 0.974 no
C39 . C40 . 1.542(2) yes
C39 . C44 . 1.535(3) yes
C39 . H391 . 0.975 no
C40 . C41 . 1.530(3) yes
C40 . H401 . 0.953 no
C40 . H402 . 0.964 no
C41 . C42 . 1.516(3) yes
C41 . H411 . 0.977 no
C41 . H412 . 0.958 no
C42 . C43 . 1.523(3) yes
C42 . H421 . 0.961 no
C42 . H422 . 0.975 no
C43 . C44 . 1.528(3) yes
C43 . H431 . 0.967 no
C43 . H432 . 0.977 no
C44 . H441 . 0.960 no
C44 . H442 . 0.971 no
C45 . C46 . 1.382(2) yes
C45 . F48 . 1.339(2) yes
C46 . F47 . 1.352(2) yes
C49 . C50 . 1.414(4) yes
C49 . C53 . 1.412(3) yes
C49 . H491 . 0.952 no
C50 . C51 . 1.425(4) yes
C50 . H501 . 0.966 no
C51 . C52 . 1.419(3) yes
C51 . H511 . 0.966 no
C52 . C53 . 1.423(3) yes
C52 . H521 . 0.960 no
C53 . H531 . 0.981 no
Cl54 . C55 . 1.757(2) yes
C55 . Cl56 . 1.753(2) yes
C55 . Cl57 . 1.763(2) yes
C55 . H551 . 0.978 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 . 40.42(9) yes
C2 . Fe1 . C4 . 68.10(10) yes
C3 . Fe1 . C4 . 40.91(9) yes
C2 . Fe1 . C5 . 68.35(11) yes
C3 . Fe1 . C5 . 68.89(9) yes
C4 . Fe1 . C5 . 40.80(11) yes
C2 . Fe1 . C6 . 40.88(10) yes
C3 . Fe1 . C6 . 68.58(9) yes
C4 . Fe1 . C6 . 68.10(12) yes
C5 . Fe1 . C6 . 40.28(13) yes
C2 . Fe1 . C49 . 174.89(10) yes
C3 . Fe1 . C49 . 135.70(9) yes
C4 . Fe1 . C49 . 111.00(10) yes
C5 . Fe1 . C49 . 114.51(11) yes
C6 . Fe1 . C49 . 143.95(11) yes
C2 . Fe1 . C50 . 143.66(11) yes
C3 . Fe1 . C50 . 174.99(10) yes
C4 . Fe1 . C50 . 134.62(10) yes
C5 . Fe1 . C50 . 108.96(10) yes
C6 . Fe1 . C50 . 112.95(11) yes
C2 . Fe1 . C51 . 113.11(10) yes
C3 . Fe1 . C51 . 143.72(9) yes
C4 . Fe1 . C51 . 173.75(10) yes
C5 . Fe1 . C51 . 133.31(11) yes
C6 . Fe1 . C51 . 108.51(11) yes
C2 . Fe1 . C52 . 109.55(10) yes
C3 . Fe1 . C52 . 114.16(8) yes
C4 . Fe1 . C52 . 145.39(10) yes
C5 . Fe1 . C52 . 173.04(11) yes
C6 . Fe1 . C52 . 133.93(12) yes
C2 . Fe1 . C53 . 135.19(9) yes
C3 . Fe1 . C53 . 110.96(8) yes
C4 . Fe1 . C53 . 115.59(10) yes
C5 . Fe1 . C53 . 145.36(12) yes
C6 . Fe1 . C53 . 174.24(12) yes
C49 . Fe1 . C50 . 40.48(10) yes
C49 . Fe1 . C51 . 68.37(10) yes
C50 . Fe1 . C51 . 40.98(10) yes
C49 . Fe1 . C52 . 68.13(9) yes
C50 . Fe1 . C52 . 68.51(9) yes
C51 . Fe1 . C52 . 40.66(9) yes
C49 . Fe1 . C53 . 40.18(9) yes
C50 . Fe1 . C53 . 68.02(10) yes
C51 . Fe1 . C53 . 68.24(9) yes
C52 . Fe1 . C53 . 40.58(9) yes
Fe1 . C2 . C3 . 71.92(12) yes
Fe1 . C2 . C6 . 69.41(14) yes
C3 . C2 . C6 . 109.4(2) yes
Fe1 . C2 . H21 . 124.5 no
C3 . C2 . H21 . 125.1 no
C6 . C2 . H21 . 125.5 no
Fe1 . C3 . C2 . 67.66(11) yes
Fe1 . C3 . C4 . 67.71(11) yes
C2 . C3 . C4 . 105.3(2) yes
Fe1 . C3 . B7 . 128.99(13) yes
C2 . C3 . B7 . 131.60(19) yes
C4 . C3 . B7 . 123.10(19) yes
C3 . C4 . Fe1 . 71.38(12) yes
C3 . C4 . C5 . 109.0(2) yes
Fe1 . C4 . C5 . 69.23(14) yes
C3 . C4 . H41 . 125.8 no
Fe1 . C4 . H41 . 124.0 no
C5 . C4 . H41 . 125.2 no
C4 . C5 . Fe1 . 69.97(13) yes
C4 . C5 . C6 . 108.0(2) yes
Fe1 . C5 . C6 . 69.81(15) yes
C4 . C5 . H51 . 126.1 no
Fe1 . C5 . H51 . 122.3 no
C6 . C5 . H51 . 125.8 no
C2 . C6 . C5 . 108.3(2) yes
C2 . C6 . Fe1 . 69.70(13) yes
C5 . C6 . Fe1 . 69.91(15) yes
C2 . C6 . H61 . 126.3 no
C5 . C6 . H61 . 125.4 no
Fe1 . C6 . H61 . 126.2 no
C3 . B7 . F8 . 108.57(16) yes
C3 . B7 . C9 . 110.15(15) yes
F8 . B7 . C9 . 111.00(16) yes
C3 . B7 . C20 . 114.03(16) yes
F8 . B7 . C20 . 104.74(14) yes
C9 . B7 . C20 . 108.25(15) yes
B7 . C9 . C10 . 123.92(16) yes
B7 . C9 . C17 . 121.92(17) yes
C10 . C9 . C17 . 113.88(18) yes
C9 . C10 . F11 . 121.85(18) yes
C9 . C10 . C12 . 123.91(17) yes
F11 . C10 . C12 . 114.23(17) yes
C10 . C12 . F13 . 121.32(18) yes
C10 . C12 . C14 . 118.71(19) yes
F13 . C12 . C14 . 119.97(19) yes
C12 . C14 . F15 . 120.8(2) yes
C12 . C14 . C16 . 119.28(19) yes
F15 . C14 . C16 . 119.92(19) yes
C14 . C16 . C17 . 119.79(18) yes
C14 . C16 . F19 . 119.59(19) yes
C17 . C16 . F19 . 120.62(19) yes
C9 . C17 . C16 . 124.40(19) yes
C9 . C17 . F18 . 119.49(18) yes
C16 . C17 . F18 . 116.11(17) yes
B7 . C20 . C21 . 127.50(17) yes
B7 . C20 . C46 . 119.92(16) yes
C21 . C20 . C46 . 112.52(16) yes
C20 . C21 . F22 . 121.20(16) yes
C20 . C21 . C23 . 123.99(17) yes
F22 . C21 . C23 . 114.80(17) yes
C21 . C23 . F24 . 117.12(16) yes
C21 . C23 . C25 . 122.92(17) yes
F24 . C23 . C25 . 119.95(16) yes
C23 . C25 . P26 . 121.14(13) yes
C23 . C25 . C45 . 113.47(15) yes
P26 . C25 . C45 . 125.31(13) yes
C25 . P26 . C27 . 107.47(8) yes
C25 . P26 . C33 . 110.11(8) yes
C27 . P26 . C33 . 113.99(8) yes
C25 . P26 . C39 . 107.80(8) yes
C27 . P26 . C39 . 109.30(8) yes
C33 . P26 . C39 . 108.01(8) yes
P26 . C27 . C28 . 114.93(12) yes
P26 . C27 . C32 . 112.68(12) yes
C28 . C27 . C32 . 111.23(15) yes
P26 . C27 . H271 . 104.4 no
C28 . C27 . H271 . 107.1 no
C32 . C27 . H271 . 105.7 no
C27 . C28 . C29 . 109.37(15) yes
C27 . C28 . H281 . 109.9 no
C29 . C28 . H281 . 108.4 no
C27 . C28 . H282 . 110.4 no
C29 . C28 . H282 . 109.8 no
H281 . C28 . H282 . 109.0 no
C28 . C29 . C30 . 111.55(16) yes
C28 . C29 . H291 . 108.9 no
C30 . C29 . H291 . 109.3 no
C28 . C29 . H292 . 109.3 no
C30 . C29 . H292 . 108.5 no
H291 . C29 . H292 . 109.3 no
C29 . C30 . C31 . 111.68(16) yes
C29 . C30 . H301 . 107.3 no
C31 . C30 . H301 . 109.6 no
C29 . C30 . H302 . 110.4 no
C31 . C30 . H302 . 109.9 no
H301 . C30 . H302 . 107.7 no
C30 . C31 . C32 . 111.22(16) yes
C30 . C31 . H311 . 110.1 no
C32 . C31 . H311 . 109.4 no
C30 . C31 . H312 . 109.1 no
C32 . C31 . H312 . 108.6 no
H311 . C31 . H312 . 108.3 no
C27 . C32 . C31 . 109.22(15) yes
C27 . C32 . H321 . 108.7 no
C31 . C32 . H321 . 110.0 no
C27 . C32 . H322 . 110.1 no
C31 . C32 . H322 . 110.0 no
H321 . C32 . H322 . 108.9 no
P26 . C33 . C34 . 112.66(12) yes
P26 . C33 . C38 . 113.33(13) yes
C34 . C33 . C38 . 110.66(15) yes
P26 . C33 . H331 . 104.3 no
C34 . C33 . H331 . 108.7 no
C38 . C33 . H331 . 106.8 no
C33 . C34 . C35 . 109.50(16) yes
C33 . C34 . H341 . 110.4 no
C35 . C34 . H341 . 107.7 no
C33 . C34 . H342 . 109.9 no
C35 . C34 . H342 . 110.1 no
H341 . C34 . H342 . 109.2 no
C34 . C35 . C36 . 110.43(17) yes
C34 . C35 . H351 . 108.6 no
C36 . C35 . H351 . 110.4 no
C34 . C35 . H352 . 109.8 no
C36 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 108.6 no
C35 . C36 . C37 . 111.52(17) yes
C35 . C36 . H361 . 108.4 no
C37 . C36 . H361 . 110.3 no
C35 . C36 . H362 . 108.0 no
C37 . C36 . H362 . 109.5 no
H361 . C36 . H362 . 108.9 no
C36 . C37 . C38 . 112.68(16) yes
C36 . C37 . H371 . 109.3 no
C38 . C37 . H371 . 108.1 no
C36 . C37 . H372 . 108.9 no
C38 . C37 . H372 . 109.0 no
H371 . C37 . H372 . 108.8 no
C33 . C38 . C37 . 109.30(15) yes
C33 . C38 . H381 . 109.2 no
C37 . C38 . H381 . 110.5 no
C33 . C38 . H382 . 110.0 no
C37 . C38 . H382 . 109.6 no
H381 . C38 . H382 . 108.2 no
P26 . C39 . C40 . 109.25(13) yes
P26 . C39 . C44 . 114.99(13) yes
C40 . C39 . C44 . 111.10(15) yes
P26 . C39 . H391 . 104.5 no
C40 . C39 . H391 . 109.2 no
C44 . C39 . H391 . 107.5 no
C39 . C40 . C41 . 109.84(16) yes
C39 . C40 . H401 . 110.3 no
C41 . C40 . H401 . 112.0 no
C39 . C40 . H402 . 108.3 no
C41 . C40 . H402 . 108.3 no
H401 . C40 . H402 . 108.0 no
C40 . C41 . C42 . 111.34(17) yes
C40 . C41 . H411 . 108.1 no
C42 . C41 . H411 . 109.3 no
C40 . C41 . H412 . 109.2 no
C42 . C41 . H412 . 110.0 no
H411 . C41 . H412 . 108.7 no
C41 . C42 . C43 . 110.46(17) yes
C41 . C42 . H421 . 109.4 no
C43 . C42 . H421 . 110.5 no
C41 . C42 . H422 . 109.1 no
C43 . C42 . H422 . 109.6 no
H421 . C42 . H422 . 107.7 no
C42 . C43 . C44 . 111.65(19) yes
C42 . C43 . H431 . 109.3 no
C44 . C43 . H431 . 109.1 no
C42 . C43 . H432 . 108.7 no
C44 . C43 . H432 . 110.4 no
H431 . C43 . H432 . 107.6 no
C39 . C44 . C43 . 110.32(17) yes
C39 . C44 . H441 . 109.6 no
C43 . C44 . H441 . 109.5 no
C39 . C44 . H442 . 109.1 no
C43 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 109.4 no
C25 . C45 . C46 . 122.50(16) yes
C25 . C45 . F48 . 120.86(15) yes
C46 . C45 . F48 . 116.65(15) yes
C20 . C46 . C45 . 124.51(17) yes
C20 . C46 . F47 . 119.92(16) yes
C45 . C46 . F47 . 115.57(16) yes
Fe1 . C49 . C50 . 69.07(13) yes
Fe1 . C49 . C53 . 70.08(12) yes
C50 . C49 . C53 . 108.2(2) yes
Fe1 . C49 . H491 . 124.0 no
C50 . C49 . H491 . 124.7 no
C53 . C49 . H491 . 127.1 no
C49 . C50 . Fe1 . 70.46(13) yes
C49 . C50 . C51 . 108.1(2) yes
Fe1 . C50 . C51 . 69.58(12) yes
C49 . C50 . H501 . 126.5 no
Fe1 . C50 . H501 . 123.5 no
C51 . C50 . H501 . 125.4 no
C50 . C51 . Fe1 . 69.43(13) yes
C50 . C51 . C52 . 107.8(2) yes
Fe1 . C51 . C52 . 70.08(12) yes
C50 . C51 . H511 . 127.1 no
Fe1 . C51 . H511 . 123.3 no
C52 . C51 . H511 . 125.0 no
C51 . C52 . Fe1 . 69.26(13) yes
C51 . C52 . C53 . 107.8(2) yes
Fe1 . C52 . C53 . 70.09(12) yes
C51 . C52 . H521 . 126.0 no
Fe1 . C52 . H521 . 125.0 no
C53 . C52 . H521 . 126.2 no
C52 . C53 . C49 . 108.2(2) yes
C52 . C53 . Fe1 . 69.33(12) yes
C49 . C53 . Fe1 . 69.73(13) yes
C52 . C53 . H531 . 125.8 no
C49 . C53 . H531 . 126.0 no
Fe1 . C53 . H531 . 126.7 no
Cl54 . C55 . Cl56 . 110.71(12) yes
Cl54 . C55 . Cl57 . 111.24(12) yes
Cl56 . C55 . Cl57 . 110.04(11) yes
Cl54 . C55 . H551 . 108.9 no
Cl56 . C55 . H551 . 109.0 no
Cl57 . C55 . H551 . 106.8 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
C55 . H551 . C4 2_666 149.19(7) 0.978 2.441 3.319(3) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 09/03/13 at 12:21:55
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,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) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 09/03/13 at 12:21:55
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;




# start Validation Reply Form
_vrf_PLAT601_1                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        158 A**3
RESPONSE: A highly disordered CHCl3 solvent molecule on a special site
was supressed using Platon Squeeze. 
;

# end Validation Reply Form
####################################################################### 
# 
# 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_055jgrt13
_database_code_depnum_ccdc_archive 'CCDC 1576952'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;

_audit_creation_date             13-05-10
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title '055jgrt13 in P-1'
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   10.92210(10)
_cell_length_b                   11.11910(10)
_cell_length_c                   17.0196(2)
_cell_angle_alpha                94.9763(5)
_cell_angle_beta                 95.6973(5)
_cell_angle_gamma                112.9759(6)
_cell_volume                     1875.71(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  -P1
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'
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'
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'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C37.50 H18 B1.50 F15 Fe1.50 N3 O1 
# Dc =      1.61 Fooo =    880.00 Mu =      6.99 M =    911.53
# Found Formula = C42 H37 B1 F10 Fe1 N2 O2 
# Dc =      1.52 FOOO =    880.00 Mu =      4.93 M =    858.41

_chemical_formula_sum            'C42 H37 B1 F10 Fe1 N2 O2'
_chemical_formula_moiety         'C42 H37 B1 F10 Fe1 N2 O2'
_chemical_compound_source        .
_chemical_formula_weight         858.41


_cell_measurement_reflns_used    7902
_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          0.150
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.280

_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.493

# Sheldrick geometric approximatio 0.88 0.93 
_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  0.93
# 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            55364
_reflns_number_total             8562
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 14713 
# Number of reflections with Friedels Law is 8562 
# Theoretical number of reflections is about 8705 


_diffrn_reflns_theta_min         5.140
_diffrn_reflns_theta_max         27.600
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        26.220
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.13
_oxford_diffrn_Wilson_scale      9.16

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

_refine_diff_density_min         -0.57
_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>-3.0\s(I)
_refine_ls_number_reflns         8562
_refine_ls_number_restraints     197
_refine_ls_number_parameters     577
_oxford_refine_ls_R_factor_ref   0.0648
_refine_ls_wR_factor_ref         0.0926
_refine_ls_goodness_of_fit_ref   0.9372
_refine_ls_shift/su_max          0.0020350
_refine_ls_shift/su_mean         0.0000855


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8562
_refine_ls_R_factor_all          0.0648
_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                6281
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_gt          0.0842

# 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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 0.91P] 
 ,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
C110 C 1.0996(3) 0.7734(4) 0.7425(2) 0.0258 0.610(2) Uani D . P 1 2 .
C111 C 1.1629(3) 0.9228(3) 0.76086(17) 0.0339 0.610(2) Uani D . P 1 2 .
C112 C 1.3150(3) 0.9713(3) 0.76315(19) 0.0405 0.610(2) Uani D . P 1 2 .
C113 C 1.3492(3) 0.9276(3) 0.6843(2) 0.0480 0.610(2) Uani D . P 1 2 .
C114 C 1.2798(3) 0.7785(3) 0.6611(2) 0.0508 0.610(2) Uani D . P 1 2 .
C115 C 1.1267(4) 0.7299(4) 0.6607(2) 0.0425 0.610(2) Uani D . P 1 2 .
C120 C 1.0856(5) 0.8001(7) 0.7294(4) 0.0258 0.390(2) Uani D . P 1 1 .
C121 C 1.1999(4) 0.8287(4) 0.7969(2) 0.0339 0.390(2) Uani D . P 1 1 .
C122 C 1.3330(5) 0.9216(4) 0.7722(3) 0.0405 0.390(2) Uani D . P 1 1 .
C123 C 1.3594(4) 0.8619(6) 0.6956(3) 0.0480 0.390(2) Uani D . P 1 1 .
C124 C 1.2440(5) 0.8273(6) 0.6293(2) 0.0508 0.390(2) Uani D . P 1 1 .
C125 C 1.1116(6) 0.7341(6) 0.6538(4) 0.0425 0.390(2) Uani D . P 1 1 .
C2 C 0.46881(19) 0.5240(2) 0.89467(11) 0.0329 1.0000 Uani . . . . . .
C3 C 0.3986(2) 0.3867(2) 0.89546(11) 0.0347 1.0000 Uani . . . . . .
C4 C 0.2638(2) 0.3507(2) 0.85979(12) 0.0375 1.0000 Uani . . . . . .
C5 C 0.2512(2) 0.4645(2) 0.83704(12) 0.0387 1.0000 Uani . . . . . .
C6 C 0.3780(2) 0.5726(2) 0.85838(12) 0.0361 1.0000 Uani . . . . . .
C7 C 0.31921(18) 0.3997(2) 0.66147(11) 0.0334 1.0000 Uani . . . . . .
C8 C 0.44571(17) 0.50785(19) 0.67949(10) 0.0269 1.0000 Uani . . . . . .
C9 C 0.54155(17) 0.46015(17) 0.71263(10) 0.0227 1.0000 Uani . . . . . .
C10 C 0.47009(18) 0.32104(18) 0.71494(11) 0.0279 1.0000 Uani . . . . . .
C11 C 0.33424(18) 0.2863(2) 0.68306(11) 0.0322 1.0000 Uani . . . . . .
C12 C 0.68202(17) 0.54879(17) 0.73511(10) 0.0208 1.0000 Uani . . . . . .
C16 C 0.91899(17) 0.59585(19) 0.77066(11) 0.0271 1.0000 Uani . . . . . .
C18 C 0.74286(18) 0.41999(17) 0.83282(11) 0.0241 1.0000 Uani . . . . . .
C19 C 0.7605(2) 0.29606(19) 0.80116(12) 0.0314 1.0000 Uani . . . . . .
C20 C 0.7103(2) 0.1923(2) 0.85706(13) 0.0403 1.0000 Uani . . . . . .
C21 C 0.7862(2) 0.2451(2) 0.94094(14) 0.0465 1.0000 Uani . . . . . .
C22 C 0.7730(2) 0.3709(2) 0.97248(12) 0.0381 1.0000 Uani . . . . . .
C23 C 0.81963(19) 0.4762(2) 0.91680(11) 0.0309 1.0000 Uani . . . . . .
C42 C 0.87094(16) 0.88858(18) 0.68813(10) 0.0233 1.0000 Uani . . . . . .
C43 C 0.84512(18) 0.85858(18) 0.60567(11) 0.0276 1.0000 Uani . . . . . .
C45 C 0.86375(19) 0.9513(2) 0.55420(11) 0.0309 1.0000 Uani . . . . . .
C47 C 0.91590(19) 1.0827(2) 0.58444(12) 0.0308 1.0000 Uani . . . . . .
C49 C 0.94492(18) 1.11891(18) 0.66527(11) 0.0270 1.0000 Uani . . . . . .
C50 C 0.92063(17) 1.02234(18) 0.71496(10) 0.0240 1.0000 Uani . . . . . .
C53 C 0.7441(2) 0.4252(2) 0.55882(13) 0.0435 1.0000 Uani . . . . . .
C54 C 0.6266(2) 0.4147(2) 0.51507(13) 0.0446 1.0000 Uani . . . . . .
C55 C 0.5181(2) 0.2960(3) 0.50051(15) 0.0507 1.0000 Uani . . . . . .
C56 C 0.5262(3) 0.1870(3) 0.52970(16) 0.0534 1.0000 Uani . . . . . .
C57 C 0.6434(3) 0.1978(3) 0.57360(15) 0.0525 1.0000 Uani . . . . . .
C58 C 0.7518(3) 0.3167(3) 0.58781(14) 0.0503 1.0000 Uani . . . . . .
C81 C 0.6486(7) 0.8775(8) 0.9043(4) 0.0296 0.455(8) Uani D . P 1 3 .
C82 C 0.7211(6) 0.8878(8) 0.9751(4) 0.0303 0.455(8) Uani D . P 1 3 .
C84 C 0.8346(6) 0.8674(8) 0.9764(4) 0.0291 0.455(8) Uani D . P 1 3 .
C86 C 0.8773(8) 0.8360(9) 0.9073(4) 0.0235 0.455(8) Uani D . P 1 3 .
C88 C 0.6885(7) 0.8441(6) 0.8325(4) 0.0254 0.455(8) Uani D . P 1 3 .
C101 C 0.6746(6) 0.8760(6) 0.9177(3) 0.0296 0.545(8) Uani D . P 1 4 .
C102 C 0.7521(6) 0.8828(6) 0.9857(3) 0.0303 0.545(8) Uani D . P 1 4 .
C104 C 0.8621(6) 0.8556(6) 0.9816(3) 0.0291 0.545(8) Uani D . P 1 4 .
C106 C 0.8958(7) 0.8214(8) 0.9090(3) 0.0235 0.545(8) Uani D . P 1 4 .
C108 C 0.7063(6) 0.8438(5) 0.8444(3) 0.0254 0.545(8) Uani D . P 1 4 .
F44 F 0.80229(12) 0.73237(11) 0.57081(6) 0.0380 1.0000 Uani . . . . . .
F46 F 0.83483(12) 0.91486(13) 0.47477(6) 0.0432 1.0000 Uani . . . . . .
F48 F 0.94113(13) 1.17446(13) 0.53483(7) 0.0455 1.0000 Uani . . . . . .
F51 F 0.95430(11) 1.06688(10) 0.79371(6) 0.0331 1.0000 Uani . . . . . .
F52 F 0.99895(11) 1.24730(11) 0.69595(7) 0.0377 1.0000 Uani . . . . . .
F80 F 0.5330(7) 0.8979(7) 0.9005(5) 0.0407 0.455(8) Uani D . P 1 3 .
F83 F 0.6816(7) 0.9198(7) 1.0435(4) 0.0462 0.455(8) Uani D . P 1 3 .
F85 F 0.9119(6) 0.8793(7) 1.0466(5) 0.0395 0.455(8) Uani D . P 1 3 .
F87 F 0.9923(9) 0.8173(8) 0.9138(5) 0.0337 0.455(8) Uani D . P 1 3 .
F89 F 0.6121(9) 0.8375(8) 0.7639(5) 0.0324 0.455(8) Uani D . P 1 3 .
F100 F 0.5632(6) 0.9038(6) 0.9193(4) 0.0407 0.545(8) Uani D . P 1 4 .
F103 F 0.7211(6) 0.9160(6) 1.0564(4) 0.0462 0.545(8) Uani D . P 1 4 .
F105 F 0.9445(6) 0.8637(6) 1.0490(4) 0.0395 0.545(8) Uani D . P 1 4 .
F107 F 1.0078(7) 0.7989(6) 0.9101(4) 0.0337 0.545(8) Uani D . P 1 4 .
F109 F 0.6264(8) 0.8424(6) 0.7787(4) 0.0324 0.545(8) Uani D . P 1 4 .
Fe1 Fe 0.39257(2) 0.42870(3) 0.780838(15) 0.0230 1.0000 Uani . . . . . .
O13 O 0.71499(11) 0.65944(12) 0.70713(7) 0.0222 1.0000 Uani . . . . . .
O24 O 0.99165(13) 0.53787(15) 0.78230(9) 0.0402 1.0000 Uani . . . . . .
B14 B 0.84553(18) 0.7745(2) 0.74625(11) 0.0231 1.0000 Uani D . . . . .
N15 N 0.95140(14) 0.71577(15) 0.74936(9) 0.0247 1.0000 Uani . . . . . .
N17 N 0.77641(14) 0.52487(14) 0.77931(9) 0.0228 1.0000 Uani . . . . . .
H1112 H 1.1398 0.9477 0.8127 0.0488 0.610(2) Uiso R . P 1 2 .
H1111 H 1.1290 0.9610 0.7186 0.0491 0.610(2) Uiso R . P 1 2 .
H1121 H 1.3576 1.0661 0.7759 0.0562 0.610(2) Uiso R . P 1 2 .
H1122 H 1.3461 0.9315 0.8043 0.0555 0.610(2) Uiso R . P 1 2 .
H1131 H 1.4463 0.9538 0.6885 0.0658 0.610(2) Uiso R . P 1 2 .
H1132 H 1.3217 0.9731 0.6438 0.0662 0.610(2) Uiso R . P 1 2 .
H1142 H 1.3145 0.7364 0.7013 0.0680 0.610(2) Uiso R . P 1 2 .
H1141 H 1.3004 0.7519 0.6081 0.0682 0.610(2) Uiso R . P 1 2 .
H1151 H 1.0923 0.6355 0.6548 0.0526 0.610(2) Uiso R . P 1 2 .
H1152 H 1.0852 0.7565 0.6179 0.0537 0.610(2) Uiso R . P 1 2 .
H1201 H 1.0830 0.8848 0.7210 0.0719 0.390(2) Uiso R . P 1 1 .
H1211 H 1.1836 0.8719 0.8460 0.0702 0.390(2) Uiso R . P 1 1 .
H1212 H 1.2013 0.7420 0.8074 0.0702 0.390(2) Uiso R . P 1 1 .
H1221 H 1.4041 0.9315 0.8142 0.0510 0.390(2) Uiso R . P 1 1 .
H1222 H 1.3318 1.0063 0.7652 0.0508 0.390(2) Uiso R . P 1 1 .
H1232 H 1.4427 0.9221 0.6802 0.0519 0.390(2) Uiso R . P 1 1 .
H1231 H 1.3662 0.7801 0.7039 0.0518 0.390(2) Uiso R . P 1 1 .
H1241 H 1.2428 0.9132 0.6172 0.0831 0.390(2) Uiso R . P 1 1 .
H1242 H 1.2580 0.7805 0.5805 0.0833 0.390(2) Uiso R . P 1 1 .
H1251 H 1.1086 0.6471 0.6598 0.0750 0.390(2) Uiso R . P 1 1 .
H1252 H 1.0394 0.7260 0.6125 0.0750 0.390(2) Uiso R . P 1 1 .
H21 H 0.5638 0.5756 0.9143 0.0388 1.0000 Uiso R . . . . .
H31 H 0.4366 0.3276 0.9160 0.0423 1.0000 Uiso R . . . . .
H41 H 0.1941 0.2626 0.8505 0.0448 1.0000 Uiso R . . . . .
H51 H 0.1712 0.4695 0.8098 0.0473 1.0000 Uiso R . . . . .
H61 H 0.4001 0.6627 0.8483 0.0432 1.0000 Uiso R . . . . .
H71 H 0.2346 0.4031 0.6405 0.0400 1.0000 Uiso R . . . . .
H81 H 0.4646 0.5986 0.6720 0.0321 1.0000 Uiso R . . . . .
H101 H 0.5095 0.2624 0.7340 0.0326 1.0000 Uiso R . . . . .
H111 H 0.2625 0.1985 0.6795 0.0386 1.0000 Uiso R . . . . .
H181 H 0.6476 0.3954 0.8366 0.0282 1.0000 Uiso R . . . . .
H191 H 0.8555 0.3175 0.7984 0.0372 1.0000 Uiso R . . . . .
H192 H 0.7108 0.2618 0.7480 0.0369 1.0000 Uiso R . . . . .
H202 H 0.7225 0.1134 0.8361 0.0491 1.0000 Uiso R . . . . .
H201 H 0.6159 0.1714 0.8592 0.0487 1.0000 Uiso R . . . . .
H211 H 0.7501 0.1767 0.9750 0.0554 1.0000 Uiso R . . . . .
H212 H 0.8801 0.2624 0.9406 0.0550 1.0000 Uiso R . . . . .
H221 H 0.8269 0.4064 1.0242 0.0454 1.0000 Uiso R . . . . .
H222 H 0.6787 0.3505 0.9774 0.0449 1.0000 Uiso R . . . . .
H232 H 0.9136 0.5026 0.9153 0.0367 1.0000 Uiso R . . . . .
H231 H 0.8040 0.5541 0.9362 0.0371 1.0000 Uiso R . . . . .
H531 H 0.8185 0.5065 0.5682 0.0523 1.0000 Uiso R . . . . .
H541 H 0.6214 0.4890 0.4946 0.0544 1.0000 Uiso R . . . . .
H551 H 0.4387 0.2890 0.4704 0.0602 1.0000 Uiso R . . . . .
H561 H 0.4516 0.1057 0.5198 0.0633 1.0000 Uiso R . . . . .
H571 H 0.6487 0.1231 0.5930 0.0634 1.0000 Uiso R . . . . .
H581 H 0.8312 0.3238 0.6173 0.0602 1.0000 Uiso R . . . . .
H1101 H 1.1423 0.7337 0.7816 0.0517 0.610(2) Uiso R . P 1 2 .
C310 C 0.8068(5) 0.8214(7) 0.8318(3) 0.0242 0.455(8) Uani D . P 1 3 .
C311 C 0.8172(5) 0.8142(6) 0.8358(3) 0.0242 0.545(8) Uani D . P 1 4 .

_refine_ls_extinction_coef       130(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.3847(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
C110 . C111 . 1.519(4) yes
C110 . C115 . 1.529(4) yes
C110 . N15 . 1.511(3) yes
C110 . H1101 . 1.002 no
C111 . C112 . 1.529(3) yes
C111 . H1112 . 0.988 no
C111 . H1111 . 0.979 no
C112 . C113 . 1.518(4) yes
C112 . H1121 . 0.965 no
C112 . H1122 . 0.962 no
C113 . C114 . 1.525(4) yes
C113 . H1131 . 0.977 no
C113 . H1132 . 0.979 no
C114 . C115 . 1.543(4) yes
C114 . H1142 . 0.988 no
C114 . H1141 . 0.999 no
C115 . H1151 . 0.959 no
C115 . H1152 . 0.948 no
C120 . C121 . 1.523(6) yes
C120 . C125 . 1.532(5) yes
C120 . N15 . 1.492(5) yes
C120 . H1201 . 0.976 no
C121 . C122 . 1.544(5) yes
C121 . H1211 . 0.994 no
C121 . H1212 . 1.001 no
C122 . C123 . 1.515(5) yes
C122 . H1221 . 0.967 no
C122 . H1222 . 0.964 no
C123 . C124 . 1.509(5) yes
C123 . H1232 . 0.973 no
C123 . H1231 . 0.961 no
C124 . C125 . 1.537(6) yes
C124 . H1241 . 0.999 no
C124 . H1242 . 0.997 no
C125 . H1251 . 0.970 no
C125 . H1252 . 0.973 no
C2 . C3 . 1.418(3) yes
C2 . C6 . 1.418(3) yes
C2 . Fe1 . 2.0505(19) yes
C2 . H21 . 0.975 no
C3 . C4 . 1.420(3) yes
C3 . Fe1 . 2.0456(19) yes
C3 . H31 . 0.975 no
C4 . C5 . 1.407(3) yes
C4 . Fe1 . 2.0399(19) yes
C4 . H41 . 0.965 no
C5 . C6 . 1.421(3) yes
C5 . Fe1 . 2.0412(19) yes
C5 . H51 . 0.971 no
C6 . Fe1 . 2.050(2) yes
C6 . H61 . 0.969 no
C7 . C8 . 1.416(3) yes
C7 . C11 . 1.408(3) yes
C7 . Fe1 . 2.0578(19) yes
C7 . H71 . 0.973 no
C8 . C9 . 1.436(3) yes
C8 . Fe1 . 2.0372(18) yes
C8 . H81 . 0.971 no
C9 . C10 . 1.441(3) yes
C9 . C12 . 1.452(2) yes
C9 . Fe1 . 2.0294(17) yes
C10 . C11 . 1.415(3) yes
C10 . Fe1 . 2.0382(18) yes
C10 . H101 . 0.972 no
C11 . Fe1 . 2.0561(19) yes
C11 . H111 . 0.977 no
C12 . O13 . 1.288(2) yes
C12 . N17 . 1.340(2) yes
C16 . O24 . 1.214(2) yes
C16 . N15 . 1.333(2) yes
C16 . N17 . 1.475(2) yes
C18 . C19 . 1.525(3) yes
C18 . C23 . 1.528(3) yes
C18 . N17 . 1.497(2) yes
C18 . H181 . 0.978 no
C19 . C20 . 1.529(3) yes
C19 . H191 . 0.977 no
C19 . H192 . 0.969 no
C20 . C21 . 1.520(3) yes
C20 . H202 . 0.980 no
C20 . H201 . 0.970 no
C21 . C22 . 1.519(3) yes
C21 . H211 . 0.979 no
C21 . H212 . 0.968 no
C22 . C23 . 1.533(3) yes
C22 . H221 . 0.965 no
C22 . H222 . 0.979 no
C23 . H232 . 0.955 no
C23 . H231 . 0.983 no
C42 . C43 . 1.388(3) yes
C42 . C50 . 1.385(3) yes
C42 . B14 . 1.632(3) yes
C43 . C45 . 1.379(3) yes
C43 . F44 . 1.352(2) yes
C45 . C47 . 1.373(3) yes
C45 . F46 . 1.346(2) yes
C47 . C49 . 1.368(3) yes
C47 . F48 . 1.344(2) yes
C49 . C50 . 1.385(3) yes
C49 . F52 . 1.346(2) yes
C50 . F51 . 1.350(2) yes
C53 . C54 . 1.376(3) yes
C53 . C58 . 1.371(3) yes
C53 . H531 . 0.937 no
C54 . C55 . 1.368(3) yes
C54 . H541 . 0.943 no
C55 . C56 . 1.379(4) yes
C55 . H551 . 0.935 no
C56 . C57 . 1.374(4) yes
C56 . H561 . 0.939 no
C57 . C58 . 1.369(4) yes
C57 . H571 . 0.940 no
C58 . H581 . 0.930 no
C81 . C82 . 1.344(5) yes
C81 . C88 . 1.405(5) yes
C81 . F80 . 1.364(4) yes
C82 . C84 . 1.343(5) yes
C82 . F83 . 1.347(4) yes
C84 . C86 . 1.374(5) yes
C84 . F85 . 1.357(4) yes
C86 . F87 . 1.347(6) yes
C86 . C310 . 1.393(6) yes
C88 . F89 . 1.345(5) yes
C88 . C310 . 1.411(6) yes
C101 . C102 . 1.341(4) yes
C101 . C108 . 1.383(4) yes
C101 . F100 . 1.369(3) yes
C102 . C104 . 1.355(4) yes
C102 . F103 . 1.343(3) yes
C104 . C106 . 1.387(4) yes
C104 . F105 . 1.359(3) yes
C106 . F107 . 1.340(5) yes
C106 . C311 . 1.419(5) yes
C108 . F109 . 1.343(5) yes
C108 . C311 . 1.390(5) yes
O13 . B14 . 1.534(2) yes
B14 . N15 . 1.533(2) yes
B14 . C310 . 1.654(6) yes
B14 . N15 . 1.533(2) yes
B14 . C311 . 1.642(5) 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
C111 . C110 . C115 . 109.99(7) yes
C111 . C110 . N15 . 112.6(2) yes
C115 . C110 . N15 . 111.9(3) yes
C111 . C110 . H1101 . 110.4 no
C115 . C110 . H1101 . 105.7 no
N15 . C110 . H1101 . 105.9 no
C110 . C111 . C112 . 109.10(7) yes
C110 . C111 . H1112 . 107.9 no
C112 . C111 . H1112 . 111.3 no
C110 . C111 . H1111 . 109.8 no
C112 . C111 . H1111 . 107.9 no
H1112 . C111 . H1111 . 110.7 no
C111 . C112 . C113 . 110.88(7) yes
C111 . C112 . H1121 . 110.5 no
C113 . C112 . H1121 . 110.3 no
C111 . C112 . H1122 . 106.6 no
C113 . C112 . H1122 . 108.8 no
H1121 . C112 . H1122 . 109.6 no
C112 . C113 . C114 . 111.63(7) yes
C112 . C113 . H1131 . 109.4 no
C114 . C113 . H1131 . 108.6 no
C112 . C113 . H1132 . 107.7 no
C114 . C113 . H1132 . 110.7 no
H1131 . C113 . H1132 . 108.8 no
C113 . C114 . C115 . 110.91(7) yes
C113 . C114 . H1142 . 108.4 no
C115 . C114 . H1142 . 107.8 no
C113 . C114 . H1141 . 110.6 no
C115 . C114 . H1141 . 110.8 no
H1142 . C114 . H1141 . 108.3 no
C114 . C115 . C110 . 109.16(7) yes
C114 . C115 . H1151 . 106.1 no
C110 . C115 . H1151 . 106.1 no
C114 . C115 . H1152 . 111.9 no
C110 . C115 . H1152 . 113.6 no
H1151 . C115 . H1152 . 109.6 no
C121 . C120 . C125 . 110.02(7) yes
C121 . C120 . N15 . 113.0(4) yes
C125 . C120 . N15 . 109.4(5) yes
C121 . C120 . H1201 . 106.7 no
C125 . C120 . H1201 . 110.8 no
N15 . C120 . H1201 . 106.8 no
C120 . C121 . C122 . 109.15(7) yes
C120 . C121 . H1211 . 110.2 no
C122 . C121 . H1211 . 109.0 no
C120 . C121 . H1212 . 107.3 no
C122 . C121 . H1212 . 112.2 no
H1211 . C121 . H1212 . 108.9 no
C121 . C122 . C123 . 110.90(7) yes
C121 . C122 . H1221 . 107.0 no
C123 . C122 . H1221 . 108.2 no
C121 . C122 . H1222 . 111.1 no
C123 . C122 . H1222 . 109.3 no
H1221 . C122 . H1222 . 110.3 no
C122 . C123 . C124 . 111.59(7) yes
C122 . C123 . H1232 . 110.1 no
C124 . C123 . H1232 . 110.5 no
C122 . C123 . H1231 . 108.9 no
C124 . C123 . H1231 . 105.9 no
H1232 . C123 . H1231 . 109.6 no
C123 . C124 . C125 . 110.86(7) yes
C123 . C124 . H1241 . 105.7 no
C125 . C124 . H1241 . 113.2 no
C123 . C124 . H1242 . 111.3 no
C125 . C124 . H1242 . 106.8 no
H1241 . C124 . H1242 . 109.0 no
C124 . C125 . C120 . 109.15(7) yes
C124 . C125 . H1251 . 113.4 no
C120 . C125 . H1251 . 112.0 no
C124 . C125 . H1252 . 107.2 no
C120 . C125 . H1252 . 105.3 no
H1251 . C125 . H1252 . 109.2 no
C3 . C2 . C6 . 108.25(18) yes
C3 . C2 . Fe1 . 69.56(11) yes
C6 . C2 . Fe1 . 69.73(11) yes
C3 . C2 . H21 . 125.8 no
C6 . C2 . H21 . 125.9 no
Fe1 . C2 . H21 . 125.1 no
C2 . C3 . C4 . 107.66(19) yes
C2 . C3 . Fe1 . 69.93(11) yes
C4 . C3 . Fe1 . 69.45(11) yes
C2 . C3 . H31 . 126.1 no
C4 . C3 . H31 . 126.3 no
Fe1 . C3 . H31 . 125.2 no
C3 . C4 . C5 . 108.23(18) yes
C3 . C4 . Fe1 . 69.88(11) yes
C5 . C4 . Fe1 . 69.87(11) yes
C3 . C4 . H41 . 125.7 no
C5 . C4 . H41 . 126.0 no
Fe1 . C4 . H41 . 123.8 no
C4 . C5 . C6 . 108.30(18) yes
C4 . C5 . Fe1 . 69.78(11) yes
C6 . C5 . Fe1 . 69.99(11) yes
C4 . C5 . H51 . 126.8 no
C6 . C5 . H51 . 124.9 no
Fe1 . C5 . H51 . 124.4 no
C5 . C6 . C2 . 107.56(19) yes
C5 . C6 . Fe1 . 69.35(12) yes
C2 . C6 . Fe1 . 69.80(11) yes
C5 . C6 . H61 . 126.6 no
C2 . C6 . H61 . 125.8 no
Fe1 . C6 . H61 . 124.4 no
C8 . C7 . C11 . 108.55(17) yes
C8 . C7 . Fe1 . 68.99(10) yes
C11 . C7 . Fe1 . 69.92(11) yes
C8 . C7 . H71 . 126.2 no
C11 . C7 . H71 . 125.1 no
Fe1 . C7 . H71 . 124.3 no
C7 . C8 . C9 . 107.81(17) yes
C7 . C8 . Fe1 . 70.56(11) yes
C9 . C8 . Fe1 . 69.03(10) yes
C7 . C8 . H81 . 126.4 no
C9 . C8 . H81 . 125.7 no
Fe1 . C8 . H81 . 124.9 no
C8 . C9 . C10 . 107.22(15) yes
C8 . C9 . C12 . 120.46(16) yes
C10 . C9 . C12 . 132.30(17) yes
C8 . C9 . Fe1 . 69.60(10) yes
C10 . C9 . Fe1 . 69.58(10) yes
C12 . C9 . Fe1 . 126.77(12) yes
C9 . C10 . C11 . 107.50(17) yes
C9 . C10 . Fe1 . 68.92(10) yes
C11 . C10 . Fe1 . 70.47(11) yes
C9 . C10 . H101 . 125.6 no
C11 . C10 . H101 . 126.9 no
Fe1 . C10 . H101 . 126.9 no
C10 . C11 . C7 . 108.91(17) yes
C10 . C11 . Fe1 . 69.11(10) yes
C7 . C11 . Fe1 . 70.05(11) yes
C10 . C11 . H111 . 124.9 no
C7 . C11 . H111 . 126.2 no
Fe1 . C11 . H111 . 124.5 no
C9 . C12 . O13 . 114.18(15) yes
C9 . C12 . N17 . 126.63(16) yes
O13 . C12 . N17 . 119.18(15) yes
O24 . C16 . N15 . 127.99(16) yes
O24 . C16 . N17 . 116.68(16) yes
N15 . C16 . N17 . 115.31(15) yes
C19 . C18 . C23 . 111.35(15) yes
C19 . C18 . N17 . 114.69(15) yes
C23 . C18 . N17 . 110.70(14) yes
C19 . C18 . H181 . 107.9 no
C23 . C18 . H181 . 107.0 no
N17 . C18 . H181 . 104.7 no
C18 . C19 . C20 . 109.45(16) yes
C18 . C19 . H191 . 109.6 no
C20 . C19 . H191 . 109.3 no
C18 . C19 . H192 . 110.0 no
C20 . C19 . H192 . 110.0 no
H191 . C19 . H192 . 108.4 no
C19 . C20 . C21 . 110.67(18) yes
C19 . C20 . H202 . 108.6 no
C21 . C20 . H202 . 110.6 no
C19 . C20 . H201 . 108.7 no
C21 . C20 . H201 . 108.1 no
H202 . C20 . H201 . 110.2 no
C20 . C21 . C22 . 110.91(18) yes
C20 . C21 . H211 . 108.2 no
C22 . C21 . H211 . 110.8 no
C20 . C21 . H212 . 109.4 no
C22 . C21 . H212 . 109.6 no
H211 . C21 . H212 . 107.8 no
C21 . C22 . C23 . 111.74(18) yes
C21 . C22 . H221 . 109.8 no
C23 . C22 . H221 . 108.3 no
C21 . C22 . H222 . 109.0 no
C23 . C22 . H222 . 108.7 no
H221 . C22 . H222 . 109.2 no
C22 . C23 . C18 . 109.72(16) yes
C22 . C23 . H232 . 109.5 no
C18 . C23 . H232 . 109.3 no
C22 . C23 . H231 . 110.4 no
C18 . C23 . H231 . 109.4 no
H232 . C23 . H231 . 108.5 no
C43 . C42 . C50 . 113.71(16) yes
C43 . C42 . B14 . 121.96(16) yes
C50 . C42 . B14 . 124.32(15) yes
C42 . C43 . C45 . 124.07(18) yes
C42 . C43 . F44 . 120.33(16) yes
C45 . C43 . F44 . 115.58(16) yes
C43 . C45 . C47 . 119.44(17) yes
C43 . C45 . F46 . 120.83(18) yes
C47 . C45 . F46 . 119.70(17) yes
C45 . C47 . C49 . 119.30(17) yes
C45 . C47 . F48 . 120.04(18) yes
C49 . C47 . F48 . 120.64(18) yes
C47 . C49 . C50 . 119.40(17) yes
C47 . C49 . F52 . 120.13(17) yes
C50 . C49 . F52 . 120.45(17) yes
C49 . C50 . C42 . 124.03(17) yes
C49 . C50 . F51 . 115.42(16) yes
C42 . C50 . F51 . 120.49(15) yes
C54 . C53 . C58 . 119.8(2) yes
C54 . C53 . H531 . 119.6 no
C58 . C53 . H531 . 120.6 no
C53 . C54 . C55 . 119.8(2) yes
C53 . C54 . H541 . 120.0 no
C55 . C54 . H541 . 120.2 no
C54 . C55 . C56 . 120.2(2) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 120.2 no
C55 . C56 . C57 . 119.9(2) yes
C55 . C56 . H561 . 120.1 no
C57 . C56 . H561 . 120.0 no
C56 . C57 . C58 . 119.7(2) yes
C56 . C57 . H571 . 119.6 no
C58 . C57 . H571 . 120.7 no
C53 . C58 . C57 . 120.6(2) yes
C53 . C58 . H581 . 119.8 no
C57 . C58 . H581 . 119.6 no
C82 . C81 . C88 . 121.25(9) yes
C82 . C81 . F80 . 120.59(7) yes
C88 . C81 . F80 . 118.16(7) yes
C81 . C82 . C84 . 118.82(9) yes
C81 . C82 . F83 . 120.56(7) yes
C84 . C82 . F83 . 120.61(7) yes
C82 . C84 . C86 . 121.47(9) yes
C82 . C84 . F85 . 120.60(7) yes
C86 . C84 . F85 . 117.92(7) yes
C84 . C86 . F87 . 117.77(7) yes
C84 . C86 . C310 . 123.1(2) yes
F87 . C86 . C310 . 119.1(2) yes
C81 . C88 . F89 . 118.00(7) yes
C81 . C88 . C310 . 121.3(2) yes
F89 . C88 . C310 . 120.6(2) yes
C102 . C101 . C108 . 121.18(9) yes
C102 . C101 . F100 . 120.60(6) yes
C108 . C101 . F100 . 118.20(7) yes
C101 . C102 . C104 . 118.83(8) yes
C101 . C102 . F103 . 120.54(6) yes
C104 . C102 . F103 . 120.63(6) yes
C102 . C104 . C106 . 121.44(9) yes
C102 . C104 . F105 . 120.61(6) yes
C106 . C104 . F105 . 117.93(7) yes
C104 . C106 . F107 . 117.73(7) yes
C104 . C106 . C311 . 121.5(2) yes
F107 . C106 . C311 . 120.7(2) yes
C101 . C108 . F109 . 118.00(7) yes
C101 . C108 . C311 . 123.03(19) yes
F109 . C108 . C311 . 119.0(2) yes
C7 . Fe1 . C11 . 40.02(8) yes
C7 . Fe1 . C2 . 159.24(9) yes
C11 . Fe1 . C2 . 160.55(9) yes
C7 . Fe1 . C6 . 121.40(9) yes
C11 . Fe1 . C6 . 156.33(8) yes
C2 . Fe1 . C6 . 40.47(8) yes
C7 . Fe1 . C3 . 156.57(8) yes
C11 . Fe1 . C3 . 122.99(9) yes
C2 . Fe1 . C3 . 40.51(8) yes
C6 . Fe1 . C3 . 68.27(9) yes
C7 . Fe1 . C5 . 104.37(8) yes
C11 . Fe1 . C5 . 120.03(8) yes
C2 . Fe1 . C5 . 68.09(8) yes
C6 . Fe1 . C5 . 40.66(8) yes
C3 . Fe1 . C5 . 68.19(9) yes
C7 . Fe1 . C4 . 119.44(8) yes
C11 . Fe1 . C4 . 105.77(8) yes
C2 . Fe1 . C4 . 68.13(8) yes
C6 . Fe1 . C4 . 68.20(9) yes
C3 . Fe1 . C4 . 40.68(8) yes
C7 . Fe1 . C10 . 68.20(8) yes
C11 . Fe1 . C10 . 40.42(7) yes
C2 . Fe1 . C10 . 126.12(8) yes
C6 . Fe1 . C10 . 161.82(8) yes
C3 . Fe1 . C10 . 109.45(8) yes
C7 . Fe1 . C8 . 40.44(7) yes
C11 . Fe1 . C8 . 68.11(8) yes
C2 . Fe1 . C8 . 125.24(8) yes
C6 . Fe1 . C8 . 107.18(8) yes
C3 . Fe1 . C8 . 162.51(8) yes
C7 . Fe1 . C9 . 68.64(7) yes
C11 . Fe1 . C9 . 68.63(7) yes
C2 . Fe1 . C9 . 110.82(7) yes
C6 . Fe1 . C9 . 124.17(8) yes
C3 . Fe1 . C9 . 126.12(8) yes
C5 . Fe1 . C4 . 40.35(9) yes
C5 . Fe1 . C10 . 156.83(8) yes
C4 . Fe1 . C10 . 122.68(8) yes
C5 . Fe1 . C8 . 120.15(8) yes
C4 . Fe1 . C8 . 155.06(8) yes
C10 . Fe1 . C8 . 69.28(8) yes
C5 . Fe1 . C9 . 158.26(9) yes
C4 . Fe1 . C9 . 161.08(8) yes
C10 . Fe1 . C9 . 41.50(7) yes
C8 . Fe1 . C9 . 41.37(7) yes
C12 . O13 . B14 . 118.11(13) yes
C42 . B14 . O13 . 105.61(13) yes
C42 . B14 . N15 . 113.85(14) yes
O13 . B14 . N15 . 104.36(14) yes
C42 . B14 . C310 . 110.4(3) yes
O13 . B14 . C310 . 103.3(2) yes
N15 . B14 . C310 . 117.77(18) yes
C42 . B14 . O13 . 105.61(13) yes
C42 . B14 . N15 . 113.85(14) yes
O13 . B14 . N15 . 104.36(14) yes
C42 . B14 . C311 . 114.9(2) yes
O13 . B14 . C311 . 105.1(2) yes
N15 . B14 . C311 . 111.76(17) yes
C120 . N15 . B14 . 116.6(3) yes
C120 . N15 . C16 . 124.8(3) yes
B14 . N15 . C16 . 118.64(14) yes
C110 . N15 . B14 . 132.54(18) yes
C110 . N15 . C16 . 108.34(18) yes
B14 . N15 . C16 . 118.64(14) yes
C18 . N17 . C16 . 117.71(14) yes
C18 . N17 . C12 . 122.59(14) yes
C16 . N17 . C12 . 119.49(14) yes
B14 . C310 . C88 . 119.69(8) yes
B14 . C310 . C86 . 126.28(8) yes
C88 . C310 . C86 . 113.96(8) yes
B14 . C311 . C106 . 126.34(8) yes
B14 . C311 . C108 . 119.67(8) yes
C106 . C311 . C108 . 114.00(8) 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
C111 . H1201 . C42 . 141.8(6) 0.973 2.345 3.168(5) yes
C121 . H1212 . O24 . 120.72(11) 1.001 2.481 3.114(5) yes
C5 . H51 . O24 1_455 159.99(6) 0.971 2.385 3.314(5) yes
C18 . H181 . C10 . 122.38(6) 0.978 2.526 3.160(5) yes
C121 . H1101 . C16 . 138.1(4) 0.990 2.296 3.105(5) yes
C121 . H1101 . O24 . 161.7(4) 0.990 2.158 3.114(5) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 10/05/13 at 16:53:40
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S EXTPARAM 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(1003,OCC) PART(1004,OCC) 
WEIGHT -1 PART(1004,OCC) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1112,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) H   (1122,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) H   (1132,X'S) 
RIDE C   ( 114,X'S) H   (1142,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) H   (1152,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) 
RIDE C   ( 121,X'S) H   (1211,X'S) H   (1212,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) H   (1222,X'S) 
RIDE C   ( 123,X'S) H   (1232,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) H   (1242,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) H   (1252,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   (   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   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 202,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 232,X'S) H   ( 231,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
LINK C(110,U'S) UNTIL C(115) AND C(120,U'S) UNTIL C(125) 
LINK C(81,U'S) UNTIL C(88) AND C(101,U'S) UNTIL C(108) 
LINK F(80,U'S) UNTIL F(89) AND F(100,U'S) UNTIL F(109) 
LINK C(310,U'S) AND C(311,U'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 10/05/13 at 16:53:40
#
#LIST     16                                                                    
REM CYCLOHEXYL 
SAME  C(110)  C(111)  C(112)  C(113)  C(114)  C(115)  C(110) AND 
CONT  C(110)  C(115)  C(114)  C(113)  C(112)  C(111)  C(110) AND 
CONT  C(120)  C(121)  C(122)  C(123)  C(124)  C(125)  C(120) AND 
CONT  C(120)  C(125)  C(124)  C(123)  C(122)  C(121)  C(120) 
DELU 0.01 C(110)  C(111)  C(112)  C(113)  C(114)  C(115)  C(110) AND 
CONT  C(110)  C(115)  C(114)  C(113)  C(112)  C(111)  C(110) AND 
CONT  C(120)  C(121)  C(122)  C(123)  C(124)  C(125)  C(120) AND 
CONT  C(120)  C(125)  C(124)  C(123)  C(122)  C(121)  C(120) 
REM PENTAFLUORYL 
SAME  F(80)  C(81)  C(82)  F(83) AND 
CONT  F(83)  C(82)  C(81)  F(80) AND 
CONT  F(100)  C(101)  C(102)  F(103) AND 
CONT  F(103)  C(102)  C(101)  F(100) 
SAME  F(83)  C(82)  C(84)  F(85) AND 
CONT  F(85)  C(84)  C(82)  F(83) AND 
CONT  F(103)  C(102)  C(104)  F(105) AND 
CONT  F(105)  C(104)  C(102)  F(103) 
SAME  F(80)  C(81)  C(88)  F(89) AND 
CONT  F(89)  C(88)  C(81)  F(80) AND 
CONT  F(100)  C(101)  C(108)  F(109) AND 
CONT  F(109)  C(108)  C(101)  F(100) AND 
CONT  F(85)  C(84)  C(86)  F(87) AND 
CONT  F(87)  C(86)  C(84)  F(85) AND 
CONT  F(105)  C(104)  C(106)  F(107) AND 
CONT  F(107)  C(106)  C(104)  F(105) 
DELU 0.01 F(80) C(81) 
DELU 0.01 F(83) C(82) 
DELU 0.01 F(85) C(84) 
DELU 0.01 F(87) C(86) 
DELU 0.01 F(89) C(88) 
DELU 0.01 C(310) C(88) 
DELU 0.01 C(88) C(81) 
DELU 0.01 C(81) C(82) 
DELU 0.01 C(82) C(84) 
DELU 0.01 C(84) C(86) 
DELU 0.01 C(88) C(310) 
SAME  B(14) C(310) C(86) C(88) AND 
CONT  B(14) C(311) C(106) C(108) 
PLANAR 0.010000  C(310) C(81) C(82) C(84) C(86) C(88) 
CONT F(80) F(83) F(85) F(87) F(89) 
PLANAR 0.010000  C(311) C(88) C(101) C(102) C(104) 
CONT C(108) F(100) F(103) F(105) F(107) F(109) 
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_126PWRT13
_database_code_depnum_ccdc_archive 'CCDC 1576951'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_audit_creation_date             13-11-03
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title '126pwrt13 in P -1 '
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   10.4515(3)
_cell_length_b                   13.5721(3)
_cell_length_c                   14.2616(4)
_cell_angle_alpha                94.087(2)
_cell_angle_beta                 93.027(3)
_cell_angle_gamma                100.949(2)
_cell_volume                     1976.56(9)

_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 0.0181 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'
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'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 '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'


_cell_formula_units_Z            2

# Given Formula = C40 H30 B2 F20 Fe1 N1 P1 
# Dc =      1.70 Fooo =   1022.00 Mu =     46.25 M =   1013.09
# Found Formula = C43 H23 B2 F20 Fe1 N2 
# Dc =      1.72 FOOO =   1022.00 Mu =     42.77 M =   1025.10

_chemical_formula_sum            'C43 H23 B2 F20 Fe1 N2'
_chemical_formula_moiety         'C43 H23 B2 F20 Fe1 N2'
_chemical_compound_source        .
_chemical_formula_weight         1025.10


_cell_measurement_reflns_used    20958
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.130
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1022
_exptl_absorpt_coefficient_mu    4.277

# Sheldrick geometric approximatio 0.50 0.57 
_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  0.57
_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            41166
_reflns_number_total             8188
_diffrn_reflns_av_R_equivalents  0.021
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8188 
# Theoretical number of reflections is about 16565 


_diffrn_reflns_theta_min         3.328
_diffrn_reflns_theta_max         76.261
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        73.973
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   2.26
_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         -0.34
_refine_diff_density_max         0.32


# 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         8158
_refine_ls_number_restraints     216
_refine_ls_number_parameters     692
_oxford_refine_ls_R_factor_ref   0.0270
_refine_ls_wR_factor_ref         0.0664
_refine_ls_goodness_of_fit_ref   0.9856
_refine_ls_shift/su_max          0.0006354
_refine_ls_shift/su_mean         0.0000507


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8158
_refine_ls_R_factor_all          0.0270
_refine_ls_wR_factor_all         0.0664

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7864
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_gt          0.0656

# 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    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) + ( 0.03P)² + 0.82P] 
 ,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 0.391504(19) 0.741929(15) 0.075060(14) 0.0213 1.0000 Uani . . . . . .
C2 C 0.36435(15) 0.85008(12) 0.17571(11) 0.0333 1.0000 Uani . . . . . .
C3 C 0.38716(14) 0.89289(11) 0.08896(11) 0.0303 1.0000 Uani . . . . . .
C4 C 0.51270(13) 0.87821(10) 0.06254(10) 0.0244 1.0000 Uani . . . . . .
C5 C 0.56981(13) 0.82663(10) 0.13336(9) 0.0230 1.0000 Uani . . . . . .
C6 C 0.47558(14) 0.80998(11) 0.20304(10) 0.0282 1.0000 Uani . . . . . .
B7 B 0.70910(15) 0.79387(11) 0.13864(10) 0.0221 1.0000 Uani . . . . . .
N8 N 0.68011(13) 0.67968(9) 0.17057(10) 0.0277 1.0000 Uani . . . . . .
C9 C 0.81797(13) 0.85767(10) 0.21944(9) 0.0224 1.0000 Uani . . . . . .
C10 C 0.92848(13) 0.82074(10) 0.24664(10) 0.0253 1.0000 Uani . . . . . .
F11 F 0.94671(9) 0.73220(6) 0.20372(7) 0.0350 1.0000 Uani . . . . . .
C12 C 1.02243(13) 0.86697(11) 0.31523(10) 0.0282 1.0000 Uani . . . . . .
F13 F 1.12345(9) 0.82379(7) 0.33987(7) 0.0391 1.0000 Uani . . . . . .
C14 C 1.01135(14) 0.95825(11) 0.35972(10) 0.0280 1.0000 Uani . . . . . .
F15 F 1.10078(9) 1.00473(7) 0.42713(6) 0.0372 1.0000 Uani . . . . . .
C16 C 0.90662(14) 1.00087(10) 0.33362(10) 0.0269 1.0000 Uani . . . . . .
C17 C 0.81333(13) 0.95056(10) 0.26548(9) 0.0237 1.0000 Uani . . . . . .
F18 F 0.71499(8) 0.99840(6) 0.24283(6) 0.0305 1.0000 Uani . . . . . .
F19 F 0.89725(9) 1.09114(6) 0.37427(6) 0.0367 1.0000 Uani . . . . . .
C20 C 0.77931(12) 0.79846(10) 0.03855(9) 0.0227 1.0000 Uani . . . . . .
C21 C 0.82165(13) 0.89161(10) 0.00381(9) 0.0233 1.0000 Uani . . . . . .
F22 F 0.79633(8) 0.97590(6) 0.05019(6) 0.0274 1.0000 Uani . . . . . .
C23 C 0.89326(13) 0.90618(11) -0.07431(10) 0.0275 1.0000 Uani . . . . . .
F24 F 0.92837(9) 0.99849(7) -0.10402(6) 0.0359 1.0000 Uani . . . . . .
C25 C 0.93042(14) 0.82475(12) -0.12078(10) 0.0308 1.0000 Uani . . . . . .
F26 F 1.00582(9) 0.83727(8) -0.19422(7) 0.0435 1.0000 Uani . . . . . .
C27 C 0.88901(14) 0.73025(12) -0.09142(10) 0.0305 1.0000 Uani . . . . . .
C28 C 0.81424(14) 0.71902(10) -0.01429(10) 0.0264 1.0000 Uani . . . . . .
F29 F 0.77742(10) 0.62361(6) 0.00948(6) 0.0362 1.0000 Uani . . . . . .
F30 F 0.92114(10) 0.64994(8) -0.13810(7) 0.0431 1.0000 Uani . . . . . .
C31 C 0.41519(14) 0.61509(10) -0.00581(9) 0.0243 1.0000 Uani . . . . . .
C32 C 0.32735(13) 0.66494(10) -0.05640(9) 0.0228 1.0000 Uani . . . . . .
C33 C 0.22111(14) 0.66868(11) 0.00289(10) 0.0283 1.0000 Uani . . . . . .
C34 C 0.24226(15) 0.62182(12) 0.08662(10) 0.0331 1.0000 Uani . . . . . .
C35 C 0.36247(15) 0.58845(10) 0.08146(10) 0.0304 1.0000 Uani . . . . . .
B36 B 0.33578(15) 0.70566(11) -0.15891(11) 0.0222 1.0000 Uani . . . . . .
N37 N 0.30331(13) 0.81815(9) -0.14499(9) 0.0272 1.0000 Uani . . . . . .
C38 C 0.22168(13) 0.64477(10) -0.23765(9) 0.0228 1.0000 Uani . . . . . .
C39 C 0.13675(14) 0.55434(10) -0.22844(9) 0.0242 1.0000 Uani . . . . . .
F40 F 0.15099(9) 0.50112(6) -0.15331(6) 0.0327 1.0000 Uani . . . . . .
C41 C 0.03393(13) 0.51289(10) -0.29319(10) 0.0258 1.0000 Uani . . . . . .
F42 F -0.04712(9) 0.42706(7) -0.27868(6) 0.0367 1.0000 Uani . . . . . .
C43 C 0.01348(14) 0.56015(11) -0.37334(10) 0.0271 1.0000 Uani . . . . . .
F44 F -0.08771(9) 0.52151(7) -0.43498(6) 0.0360 1.0000 Uani . . . . . .
C45 C 0.09850(15) 0.64751(11) -0.38899(10) 0.0287 1.0000 Uani . . . . . .
C46 C 0.19859(14) 0.68645(10) -0.32197(10) 0.0259 1.0000 Uani . . . . . .
F47 F 0.27903(9) 0.77280(6) -0.34069(6) 0.0342 1.0000 Uani . . . . . .
F48 F 0.08227(10) 0.69393(7) -0.46740(6) 0.0414 1.0000 Uani . . . . . .
C49 C 0.47850(13) 0.71165(10) -0.20276(9) 0.0229 1.0000 Uani . . . . . .
C50 C 0.56469(14) 0.79769(10) -0.22229(10) 0.0256 1.0000 Uani . . . . . .
F51 F 0.53965(9) 0.89018(6) -0.19745(6) 0.0334 1.0000 Uani . . . . . .
C52 C 0.67872(14) 0.79722(12) -0.26730(10) 0.0302 1.0000 Uani . . . . . .
F53 F 0.75607(9) 0.88379(7) -0.28397(7) 0.0420 1.0000 Uani . . . . . .
C54 C 0.71390(14) 0.70676(13) -0.29264(10) 0.0321 1.0000 Uani . . . . . .
F55 F 0.82533(9) 0.70445(9) -0.33388(7) 0.0452 1.0000 Uani . . . . . .
C56 C 0.63453(15) 0.61870(11) -0.27254(10) 0.0298 1.0000 Uani . . . . . .
C57 C 0.51998(14) 0.62307(10) -0.22976(10) 0.0255 1.0000 Uani . . . . . .
F58 F 0.44376(8) 0.53370(6) -0.21453(6) 0.0311 1.0000 Uani . . . . . .
F59 F 0.67038(10) 0.53024(7) -0.29356(7) 0.0409 1.0000 Uani . . . . . .
C60 C 0.38047(16) 0.93728(13) 0.50690(13) 0.0401 1.0000 Uani . . . . . .
C61 C 0.41605(17) 0.96979(13) 0.42096(12) 0.0387 1.0000 Uani . . . . . .
C62 C 0.53505(17) 1.03216(14) 0.41410(11) 0.0394 1.0000 Uani . . . . . .
H21 H 0.2873 0.8467 0.2098 0.0397 1.0000 Uiso R . . . . .
H31 H 0.3274 0.9274 0.0535 0.0358 1.0000 Uiso R . . . . .
H41 H 0.5528 0.8989 0.0043 0.0284 1.0000 Uiso R . . . . .
H61 H 0.4859 0.7762 0.2601 0.0332 1.0000 Uiso R . . . . .
H311 H 0.4968 0.6012 -0.0281 0.0285 1.0000 Uiso R . . . . .
H331 H 0.1460 0.6993 -0.0130 0.0329 1.0000 Uiso R . . . . .
H341 H 0.1860 0.6156 0.1389 0.0388 1.0000 Uiso R . . . . .
H351 H 0.4025 0.5531 0.1297 0.0357 1.0000 Uiso R . . . . .
H601 H 0.2998 0.8935 0.5130 0.0479 1.0000 Uiso R . . . . .
H611 H 0.3580 0.9499 0.3669 0.0460 1.0000 Uiso R . . . . .
H621 H 0.5584 1.0539 0.3551 0.0474 1.0000 Uiso R . . . . .
H83 H 0.6619(19) 0.6800(14) 0.2309(15) 0.038(5) 1.0000 Uiso . . . . . .
H82 H 0.746(2) 0.6431(16) 0.1661(14) 0.045(5) 1.0000 Uiso . . . . . .
H81 H 0.613(2) 0.6446(15) 0.1386(15) 0.041(5) 1.0000 Uiso . . . . . .
H371 H 0.311(2) 0.8545(17) -0.1941(17) 0.052(6) 1.0000 Uiso . . . . . .
H373 H 0.221(2) 0.8132(17) -0.1288(16) 0.056(6) 1.0000 Uiso . . . . . .
H372 H 0.357(2) 0.8560(16) -0.0995(15) 0.044(5) 1.0000 Uiso . . . . . .
C640 C 0.5441(5) 0.6003(5) 0.4449(6) 0.1036 0.656(12) Uani D . P 1 1 .
C641 C 0.5665(5) 0.6316(5) 0.4085(5) 0.0478 0.344(12) Uani D . P 1 2 .
C650 C 0.5247(6) 0.6978(6) 0.4652(4) 0.0873 0.656(12) Uani D . P 1 1 .
C651 C 0.5643(7) 0.7285(5) 0.4489(6) 0.0446 0.344(12) Uani D . P 1 2 .
C660 C 0.6261(8) 0.7756(4) 0.4664(5) 0.0667 0.656(12) Uani D . P 1 1 .
C661 C 0.6784(9) 0.7924(4) 0.4763(6) 0.0380 0.344(12) Uani D . P 1 2 .
C670 C 0.7463(7) 0.7590(4) 0.4475(4) 0.0619 0.656(12) Uani D . P 1 1 .
C671 C 0.7948(7) 0.7627(5) 0.4644(6) 0.0367 0.344(12) Uani D . P 1 2 .
C680 C 0.7666(6) 0.6636(5) 0.4271(6) 0.0687 0.656(12) Uani D . P 1 1 .
C681 C 0.7985(6) 0.6687(6) 0.4233(9) 0.0346 0.344(12) Uani D . P 1 2 .
C630 C 0.6669(7) 0.5848(4) 0.4241(5) 0.0881 0.656(12) Uani D . P 1 1 .
C631 C 0.6864(6) 0.6021(4) 0.3981(6) 0.0421 0.344(12) Uani D . P 1 2 .
H6501 H 0.4412 0.7089 0.4774 0.1014 0.656(12) Uiso R . P 1 1 .
H6511 H 0.4863 0.7512 0.4545 0.0513 0.344(12) Uiso R . P 1 2 .
H6701 H 0.8169 0.8136 0.4489 0.0736 0.656(12) Uiso R . P 1 1 .
H6711 H 0.8734 0.8059 0.4851 0.0459 0.344(12) Uiso R . P 1 2 .
H6801 H 0.8510 0.6530 0.4157 0.0804 0.656(12) Uiso R . P 1 1 .
H6811 H 0.8791 0.6511 0.4125 0.0462 0.344(12) Uiso R . P 1 2 .
H6301 H 0.6798 0.5193 0.4080 0.1029 0.656(12) Uiso R . P 1 1 .
H6311 H 0.6902 0.5374 0.3717 0.0513 0.344(12) Uiso R . P 1 2 .
H6401 H 0.4755 0.5460 0.4465 0.1178 0.656(12) Uiso R . P 1 1 .
H6411 H 0.4889 0.5880 0.3901 0.0541 0.344(12) Uiso R . P 1 2 .
H6601 H 0.6128 0.8420 0.4811 0.0784 0.656(12) Uiso R . P 1 1 .
H6611 H 0.6790 0.8575 0.5051 0.0483 0.344(12) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.69(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
Fe1 . C2 . 2.0485(14) yes
Fe1 . C3 . 2.0537(14) yes
Fe1 . C4 . 2.0587(13) yes
Fe1 . C5 . 2.0910(13) yes
Fe1 . C6 . 2.0587(14) yes
Fe1 . C31 . 2.0649(13) yes
Fe1 . C32 . 2.0924(13) yes
Fe1 . C33 . 2.0512(14) yes
Fe1 . C34 . 2.0536(14) yes
Fe1 . C35 . 2.0566(14) yes
C2 . C3 . 1.416(2) yes
C2 . C6 . 1.422(2) yes
C2 . H21 . 0.957 no
C3 . C4 . 1.430(2) yes
C3 . H31 . 0.988 no
C4 . C5 . 1.4361(18) yes
C4 . H41 . 0.985 no
C5 . C6 . 1.4350(19) yes
C5 . B7 . 1.6005(19) yes
C6 . H61 . 0.972 no
B7 . N8 . 1.6241(18) yes
B7 . C9 . 1.6484(19) yes
B7 . C20 . 1.6389(19) yes
N8 . H83 . 0.89(2) no
N8 . H82 . 0.93(2) no
N8 . H81 . 0.86(2) no
C9 . C10 . 1.3915(18) yes
C9 . C17 . 1.3897(19) yes
C10 . F11 . 1.3600(16) yes
C10 . C12 . 1.375(2) yes
C12 . F13 . 1.3442(16) yes
C12 . C14 . 1.379(2) yes
C14 . F15 . 1.3380(16) yes
C14 . C16 . 1.378(2) yes
C16 . C17 . 1.383(2) yes
C16 . F19 . 1.3405(16) yes
C17 . F18 . 1.3531(15) yes
C20 . C21 . 1.3926(18) yes
C20 . C28 . 1.3880(19) yes
C21 . F22 . 1.3570(15) yes
C21 . C23 . 1.3798(19) yes
C23 . F24 . 1.3421(16) yes
C23 . C25 . 1.377(2) yes
C25 . F26 . 1.3449(16) yes
C25 . C27 . 1.376(2) yes
C27 . C28 . 1.383(2) yes
C27 . F30 . 1.3428(17) yes
C28 . F29 . 1.3516(16) yes
C31 . C32 . 1.4341(18) yes
C31 . C35 . 1.4298(19) yes
C31 . H311 . 0.973 no
C32 . C33 . 1.4370(19) yes
C32 . B36 . 1.6003(19) yes
C33 . C34 . 1.419(2) yes
C33 . H331 . 0.979 no
C34 . C35 . 1.418(2) yes
C34 . H341 . 0.972 no
C35 . H351 . 0.986 no
B36 . N37 . 1.6268(18) yes
B36 . C38 . 1.649(2) yes
B36 . C49 . 1.6379(19) yes
N37 . H371 . 0.88(2) no
N37 . H373 . 0.89(2) no
N37 . H372 . 0.90(2) no
C38 . C39 . 1.3903(19) yes
C38 . C46 . 1.3938(18) yes
C39 . F40 . 1.3513(15) yes
C39 . C41 . 1.384(2) yes
C41 . F42 . 1.3399(16) yes
C41 . C43 . 1.376(2) yes
C43 . F44 . 1.3386(16) yes
C43 . C45 . 1.380(2) yes
C45 . C46 . 1.378(2) yes
C45 . F48 . 1.3406(16) yes
C46 . F47 . 1.3585(16) yes
C49 . C50 . 1.3878(19) yes
C49 . C57 . 1.3895(19) yes
C50 . F51 . 1.3569(16) yes
C50 . C52 . 1.384(2) yes
C52 . F53 . 1.3379(17) yes
C52 . C54 . 1.377(2) yes
C54 . F55 . 1.3367(17) yes
C54 . C56 . 1.377(2) yes
C56 . C57 . 1.381(2) yes
C56 . F59 . 1.3428(17) yes
C57 . F58 . 1.3572(16) yes
C60 . C62 2_676 1.382(2) yes
C60 . C61 . 1.378(2) yes
C60 . H601 . 0.947 no
C61 . C62 . 1.378(2) yes
C61 . H611 . 0.946 no
C62 . H621 . 0.940 no
C640 . C650 . 1.389(4) yes
C640 . C630 . 1.383(4) yes
C640 . H6401 . 0.928 no
C641 . C651 . 1.402(5) yes
C641 . C631 . 1.398(5) yes
C641 . H6411 . 0.922 no
C650 . C660 . 1.344(4) yes
C650 . H6501 . 0.937 no
C651 . C661 . 1.355(5) yes
C651 . H6511 . 0.930 no
C660 . C670 . 1.355(4) yes
C660 . H6601 . 0.949 no
C661 . C671 . 1.367(5) yes
C661 . H6611 . 0.946 no
C670 . C680 . 1.365(4) yes
C670 . H6701 . 0.940 no
C671 . C681 . 1.373(5) yes
C671 . H6711 . 0.934 no
C680 . C630 . 1.341(4) yes
C680 . H6801 . 0.942 no
C681 . C631 . 1.351(5) yes
C681 . H6811 . 0.936 no
C630 . H6301 . 0.937 no
C631 . H6311 . 0.940 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 . 40.40(6) yes
C2 . Fe1 . C4 . 68.05(6) yes
C3 . Fe1 . C4 . 40.69(6) yes
C2 . Fe1 . C5 . 68.63(6) yes
C3 . Fe1 . C5 . 68.62(5) yes
C4 . Fe1 . C5 . 40.48(5) yes
C2 . Fe1 . C6 . 40.51(6) yes
C3 . Fe1 . C6 . 67.82(6) yes
C4 . Fe1 . C6 . 67.50(6) yes
C5 . Fe1 . C6 . 40.45(5) yes
C2 . Fe1 . C31 . 169.10(6) yes
C3 . Fe1 . C31 . 150.50(6) yes
C4 . Fe1 . C31 . 120.03(5) yes
C5 . Fe1 . C31 . 112.07(5) yes
C6 . Fe1 . C31 . 133.09(6) yes
C2 . Fe1 . C32 . 146.59(6) yes
C3 . Fe1 . C32 . 116.83(6) yes
C4 . Fe1 . C32 . 111.91(5) yes
C5 . Fe1 . C32 . 134.45(5) yes
C6 . Fe1 . C32 . 172.73(5) yes
C2 . Fe1 . C33 . 113.26(6) yes
C3 . Fe1 . C33 . 107.91(6) yes
C4 . Fe1 . C33 . 132.83(6) yes
C5 . Fe1 . C33 . 172.69(5) yes
C6 . Fe1 . C33 . 145.18(6) yes
C2 . Fe1 . C34 . 105.11(6) yes
C3 . Fe1 . C34 . 128.54(6) yes
C4 . Fe1 . C34 . 168.88(6) yes
C5 . Fe1 . C34 . 146.75(6) yes
C6 . Fe1 . C34 . 113.50(6) yes
C2 . Fe1 . C35 . 128.81(6) yes
C3 . Fe1 . C35 . 167.07(6) yes
C4 . Fe1 . C35 . 150.73(6) yes
C5 . Fe1 . C35 . 117.12(6) yes
C6 . Fe1 . C35 . 108.35(6) yes
C31 . Fe1 . C32 . 40.35(5) yes
C31 . Fe1 . C33 . 67.53(6) yes
C32 . Fe1 . C33 . 40.57(5) yes
C31 . Fe1 . C34 . 68.04(6) yes
C32 . Fe1 . C34 . 68.59(5) yes
C33 . Fe1 . C34 . 40.44(6) yes
C31 . Fe1 . C35 . 40.60(5) yes
C32 . Fe1 . C35 . 68.38(5) yes
C33 . Fe1 . C35 . 67.69(6) yes
C34 . Fe1 . C35 . 40.36(6) yes
Fe1 . C2 . C3 . 70.00(8) yes
Fe1 . C2 . C6 . 70.13(8) yes
C3 . C2 . C6 . 107.87(13) yes
Fe1 . C2 . H21 . 124.2 no
C3 . C2 . H21 . 126.7 no
C6 . C2 . H21 . 125.4 no
C2 . C3 . Fe1 . 69.60(8) yes
C2 . C3 . C4 . 107.71(12) yes
Fe1 . C3 . C4 . 69.85(8) yes
C2 . C3 . H31 . 126.1 no
Fe1 . C3 . H31 . 126.5 no
C4 . C3 . H31 . 126.2 no
C3 . C4 . Fe1 . 69.47(8) yes
C3 . C4 . C5 . 109.24(12) yes
Fe1 . C4 . C5 . 70.96(7) yes
C3 . C4 . H41 . 125.3 no
Fe1 . C4 . H41 . 124.8 no
C5 . C4 . H41 . 125.4 no
C4 . C5 . Fe1 . 68.55(7) yes
C4 . C5 . C6 . 105.64(12) yes
Fe1 . C5 . C6 . 68.56(8) yes
C4 . C5 . B7 . 129.31(12) yes
Fe1 . C5 . B7 . 127.83(9) yes
C6 . C5 . B7 . 125.04(12) yes
C5 . C6 . C2 . 109.54(13) yes
C5 . C6 . Fe1 . 70.98(8) yes
C2 . C6 . Fe1 . 69.36(8) yes
C5 . C6 . H61 . 125.3 no
C2 . C6 . H61 . 125.2 no
Fe1 . C6 . H61 . 125.8 no
C5 . B7 . N8 . 105.03(11) yes
C5 . B7 . C9 . 115.93(11) yes
N8 . B7 . C9 . 104.87(10) yes
C5 . B7 . C20 . 113.33(11) yes
N8 . B7 . C20 . 110.90(11) yes
C9 . B7 . C20 . 106.47(10) yes
B7 . N8 . H83 . 110.2(12) no
B7 . N8 . H82 . 117.6(13) no
H83 . N8 . H82 . 104.6(17) no
B7 . N8 . H81 . 110.2(13) no
H83 . N8 . H81 . 106.7(18) no
H82 . N8 . H81 . 106.8(18) no
B7 . C9 . C10 . 120.65(12) yes
B7 . C9 . C17 . 126.05(11) yes
C10 . C9 . C17 . 113.29(12) yes
C9 . C10 . F11 . 118.80(12) yes
C9 . C10 . C12 . 124.82(13) yes
F11 . C10 . C12 . 116.38(12) yes
C10 . C12 . F13 . 120.87(13) yes
C10 . C12 . C14 . 119.21(13) yes
F13 . C12 . C14 . 119.92(13) yes
C12 . C14 . F15 . 120.58(13) yes
C12 . C14 . C16 . 118.91(13) yes
F15 . C14 . C16 . 120.51(13) yes
C14 . C16 . C17 . 119.74(13) yes
C14 . C16 . F19 . 119.36(13) yes
C17 . C16 . F19 . 120.90(13) yes
C9 . C17 . C16 . 123.96(12) yes
C9 . C17 . F18 . 120.05(12) yes
C16 . C17 . F18 . 115.97(12) yes
B7 . C20 . C21 . 119.17(11) yes
B7 . C20 . C28 . 127.12(12) yes
C21 . C20 . C28 . 113.42(12) yes
C20 . C21 . F22 . 119.38(12) yes
C20 . C21 . C23 . 124.55(13) yes
F22 . C21 . C23 . 116.03(12) yes
C21 . C23 . F24 . 120.72(13) yes
C21 . C23 . C25 . 119.08(13) yes
F24 . C23 . C25 . 120.19(13) yes
C23 . C25 . F26 . 120.49(14) yes
C23 . C25 . C27 . 119.20(13) yes
F26 . C25 . C27 . 120.31(14) yes
C25 . C27 . C28 . 119.56(13) yes
C25 . C27 . F30 . 119.70(13) yes
C28 . C27 . F30 . 120.74(14) yes
C20 . C28 . C27 . 124.06(13) yes
C20 . C28 . F29 . 120.27(12) yes
C27 . C28 . F29 . 115.65(12) yes
Fe1 . C31 . C32 . 70.85(8) yes
Fe1 . C31 . C35 . 69.39(8) yes
C32 . C31 . C35 . 109.02(12) yes
Fe1 . C31 . H311 . 126.4 no
C32 . C31 . H311 . 125.0 no
C35 . C31 . H311 . 125.9 no
C31 . C32 . Fe1 . 68.79(7) yes
C31 . C32 . C33 . 105.65(12) yes
Fe1 . C32 . C33 . 68.17(8) yes
C31 . C32 . B36 . 129.65(12) yes
Fe1 . C32 . B36 . 129.15(9) yes
C33 . C32 . B36 . 124.66(12) yes
C32 . C33 . Fe1 . 71.26(8) yes
C32 . C33 . C34 . 109.78(13) yes
Fe1 . C33 . C34 . 69.87(8) yes
C32 . C33 . H331 . 124.4 no
Fe1 . C33 . H331 . 125.3 no
C34 . C33 . H331 . 125.9 no
C33 . C34 . Fe1 . 69.69(8) yes
C33 . C34 . C35 . 107.52(13) yes
Fe1 . C34 . C35 . 69.94(8) yes
C33 . C34 . H341 . 126.3 no
Fe1 . C34 . H341 . 124.3 no
C35 . C34 . H341 . 126.2 no
C31 . C35 . C34 . 108.04(12) yes
C31 . C35 . Fe1 . 70.02(8) yes
C34 . C35 . Fe1 . 69.71(8) yes
C31 . C35 . H351 . 126.1 no
C34 . C35 . H351 . 125.8 no
Fe1 . C35 . H351 . 125.8 no
C32 . B36 . N37 . 104.64(11) yes
C32 . B36 . C38 . 114.41(11) yes
N37 . B36 . C38 . 104.27(10) yes
C32 . B36 . C49 . 114.43(11) yes
N37 . B36 . C49 . 109.59(11) yes
C38 . B36 . C49 . 108.85(11) yes
B36 . N37 . H371 . 117.0(14) no
B36 . N37 . H373 . 108.8(15) no
H371 . N37 . H373 . 106.6(20) no
B36 . N37 . H372 . 110.7(13) no
H371 . N37 . H372 . 104.4(18) no
H373 . N37 . H372 . 109.1(19) no
B36 . C38 . C39 . 126.80(11) yes
B36 . C38 . C46 . 119.90(12) yes
C39 . C38 . C46 . 113.23(12) yes
C38 . C39 . F40 . 120.65(12) yes
C38 . C39 . C41 . 123.65(12) yes
F40 . C39 . C41 . 115.70(12) yes
C39 . C41 . F42 . 120.76(12) yes
C39 . C41 . C43 . 120.04(13) yes
F42 . C41 . C43 . 119.20(13) yes
C41 . C43 . F44 . 120.16(13) yes
C41 . C43 . C45 . 119.10(13) yes
F44 . C43 . C45 . 120.74(13) yes
C43 . C45 . C46 . 118.70(12) yes
C43 . C45 . F48 . 120.28(13) yes
C46 . C45 . F48 . 121.01(13) yes
C38 . C46 . C45 . 125.14(13) yes
C38 . C46 . F47 . 118.58(12) yes
C45 . C46 . F47 . 116.28(12) yes
B36 . C49 . C50 . 127.17(12) yes
B36 . C49 . C57 . 119.39(12) yes
C50 . C49 . C57 . 113.33(12) yes
C49 . C50 . F51 . 120.28(12) yes
C49 . C50 . C52 . 124.32(13) yes
F51 . C50 . C52 . 115.39(12) yes
C50 . C52 . F53 . 120.49(14) yes
C50 . C52 . C54 . 119.40(13) yes
F53 . C52 . C54 . 120.09(13) yes
C52 . C54 . F55 . 120.51(14) yes
C52 . C54 . C56 . 119.09(13) yes
F55 . C54 . C56 . 120.37(14) yes
C54 . C56 . C57 . 119.28(13) yes
C54 . C56 . F59 . 119.64(13) yes
C57 . C56 . F59 . 121.08(14) yes
C49 . C57 . C56 . 124.52(13) yes
C49 . C57 . F58 . 118.90(12) yes
C56 . C57 . F58 . 116.57(12) yes
C62 2_676 C60 . C61 . 119.48(15) yes
C62 2_676 C60 . H601 . 119.1 no
C61 . C60 . H601 . 121.5 no
C60 . C61 . C62 . 120.09(16) yes
C60 . C61 . H611 . 119.8 no
C62 . C61 . H611 . 120.2 no
C60 2_676 C62 . C61 . 120.43(15) yes
C60 2_676 C62 . H621 . 120.1 no
C61 . C62 . H621 . 119.4 no
C650 . C640 . C630 . 119.49(6) yes
C650 . C640 . H6401 . 120.2 no
C630 . C640 . H6401 . 120.3 no
C651 . C641 . C631 . 119.41(7) yes
C651 . C641 . H6411 . 119.6 no
C631 . C641 . H6411 . 121.0 no
C640 . C650 . C660 . 119.58(6) yes
C640 . C650 . H6501 . 119.8 no
C660 . C650 . H6501 . 120.6 no
C641 . C651 . C661 . 119.52(7) yes
C641 . C651 . H6511 . 121.4 no
C661 . C651 . H6511 . 119.0 no
C650 . C660 . C670 . 120.23(6) yes
C650 . C660 . H6601 . 119.4 no
C670 . C660 . H6601 . 120.4 no
C651 . C661 . C671 . 120.24(7) yes
C651 . C661 . H6611 . 120.8 no
C671 . C661 . H6611 . 118.9 no
C660 . C670 . C680 . 120.82(6) yes
C660 . C670 . H6701 . 119.8 no
C680 . C670 . H6701 . 119.3 no
C661 . C671 . C681 . 120.87(7) yes
C661 . C671 . H6711 . 120.3 no
C681 . C671 . H6711 . 118.8 no
C670 . C680 . C630 . 120.24(6) yes
C670 . C680 . H6801 . 119.9 no
C630 . C680 . H6801 . 119.8 no
C671 . C681 . C631 . 120.27(7) yes
C671 . C681 . H6811 . 119.7 no
C631 . C681 . H6811 . 120.0 no
C640 . C630 . C680 . 119.61(6) yes
C640 . C630 . H6301 . 119.9 no
C680 . C630 . H6301 . 120.5 no
C641 . C631 . C681 . 119.57(7) yes
C641 . C631 . H6311 . 120.9 no
C681 . C631 . H6311 . 119.5 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
C640 . H6401 . C640 2_666 128.40(19) 0.928 2.588 3.247(4) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 03/11/13 at 14:25:44
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
CONT H   (  83,X'S,U[ISO]) H   (  82,X'S,U[ISO]) H   (  81,X'S,U[ISO]) 
CONT H   ( 371,X'S,U[ISO]) H   ( 373,X'S,U[ISO]) H   ( 372,X'S,U[ISO]) 
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   (   6,X'S) H   (  61,X'S) 
REM RIDE N   (   8,X'S) H   (  83,X'S) H   (  82,X'S) H   (  81,X'S) 
RIDE C   (  31,X'S) H   ( 311,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) 
REM RIDE N   (  37,X'S) H   ( 371,X'S) H   ( 373,X'S) H   ( 372,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   ( 640,X'S) H   (6401,X'S) 
RIDE C   ( 641,X'S) H   (6411,X'S) 
RIDE C   ( 650,X'S) H   (6501,X'S) 
RIDE C   ( 651,X'S) H   (6511,X'S) 
RIDE C   ( 660,X'S) H   (6601,X'S) 
RIDE C   ( 661,X'S) H   (6611,X'S) 
RIDE C   ( 670,X'S) H   (6701,X'S) 
RIDE C   ( 671,X'S) H   (6711,X'S) 
RIDE C   ( 680,X'S) H   (6801,X'S) 
RIDE C   ( 681,X'S) H   (6811,X'S) 
RIDE C   ( 630,X'S) H   (6301,X'S) 
RIDE C   ( 631,X'S) H   (6311,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 03/11/13 at 14:25:44
#
#LIST     16                                                                    
SAME  C(640)  C(650)  C(660)  C(670)  C(680)  C(630) AND 
CONT  C(640)  C(630)  C(680)  C(670)  C(660)  C(650) AND 
CONT  C(641)  C(631)  C(681)  C(671)  C(661)  C(651) AND 
CONT  C(641)  C(651)  C(661)  C(671)  C(681)  C(631) 
SIMU 0.01 C(640)  C(650)  C(660)  C(670)  C(680)  C(630) AND 
CONT  C(640)  C(630)  C(680)  C(670)  C(660)  C(650) AND 
CONT  C(641)  C(631)  C(681)  C(671)  C(661)  C(651) AND 
CONT  C(641)  C(651)  C(661)  C(671)  C(681)  C(631) 
DELU 0.01 C(640)  C(650)  C(660)  C(670)  C(680)  C(630) AND 
CONT  C(640)  C(630)  C(680)  C(670)  C(660)  C(650) AND 
CONT  C(641)  C(631)  C(681)  C(671)  C(661)  C(651) AND 
CONT  C(641)  C(651)  C(661)  C(671)  C(681)  C(631) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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data_184PWRT14_a
_database_code_depnum_ccdc_archive 'CCDC 1582718'
_audit_update_record             
;
2017-10-29 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C76 H56 B2 F20 Fe N4, 1.5(C4 H8 O), 1.5(C5 H12)
;
_chemical_formula_sum            'C88 H83 B2 F20 Fe N4 O1.50'
_chemical_formula_weight         1678.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.44050(10)
_cell_length_b                   22.3759(2)
_cell_length_c                   32.0362(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8200.99(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    42828
_cell_measurement_theta_min      3.9120
_cell_measurement_theta_max      76.1770

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             3468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    2.300
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            91941
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.951
_diffrn_reflns_theta_max         76.247
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17080
_reflns_number_gt                16778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1019P)²+1.4952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.437(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17080
_refine_ls_number_parameters     1074
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25936(4) 0.46743(2) 0.36210(2) 0.01777(10) Uani 1 1 d . . . . .
F1 F 0.02890(16) 0.54263(8) 0.41691(6) 0.0264(4) Uani 1 1 d . . . . .
F6 F 0.43292(15) 0.59588(8) 0.39247(6) 0.0275(4) Uani 1 1 d . . . . .
F10 F 0.06967(16) 0.65141(9) 0.45271(6) 0.0287(4) Uani 1 1 d . . . . .
F20 F 0.56208(18) 0.31471(8) 0.28236(6) 0.0296(4) Uani 1 1 d . . . . .
F5 F 0.02664(17) 0.70502(8) 0.32129(6) 0.0284(4) Uani 1 1 d . . . . .
F2 F -0.20128(17) 0.54939(9) 0.42193(7) 0.0343(4) Uani 1 1 d . . . . .
F16 F 0.57564(16) 0.48361(8) 0.37208(5) 0.0269(4) Uani 1 1 d . . . . .
F7 F 0.52603(18) 0.59146(10) 0.46769(7) 0.0382(5) Uani 1 1 d . . . . .
F3 F -0.32162(17) 0.63158(11) 0.37656(7) 0.0398(5) Uani 1 1 d . . . . .
F15 F 0.49747(19) 0.23506(8) 0.40779(7) 0.0347(4) Uani 1 1 d . . . . .
F11 F 0.33414(18) 0.34479(9) 0.29502(6) 0.0330(4) Uani 1 1 d . . . . .
F4 F -0.2018(2) 0.70715(11) 0.32492(7) 0.0417(5) Uani 1 1 d . . . . .
F19 F 0.6595(2) 0.37873(10) 0.22336(7) 0.0448(6) Uani 1 1 d . . . . .
F17 F 0.6743(2) 0.54589(9) 0.31179(7) 0.0404(5) Uani 1 1 d . . . . .
F9 F 0.1652(2) 0.64693(11) 0.52660(6) 0.0429(5) Uani 1 1 d . . . . .
F8 F 0.3938(2) 0.61523(11) 0.53664(6) 0.0441(5) Uani 1 1 d . . . . .
F18 F 0.7156(3) 0.49565(11) 0.23574(7) 0.0521(7) Uani 1 1 d . . . . .
F14 F 0.4041(2) 0.13761(9) 0.37798(9) 0.0493(6) Uani 1 1 d . . . . .
F12 F 0.2393(2) 0.24495(11) 0.26629(8) 0.0502(6) Uani 1 1 d . . . . .
F13 F 0.2715(2) 0.13950(11) 0.30693(10) 0.0549(7) Uani 1 1 d . . . . .
N3 N 0.6827(2) 0.32087(12) 0.40035(8) 0.0251(5) Uani 1 1 d . . . . .
N1 N 0.2503(2) 0.73295(11) 0.36103(7) 0.0226(5) Uani 1 1 d . . . . .
N2 N 0.2702(2) 0.68465(11) 0.30322(7) 0.0215(5) Uani 1 1 d . . . . .
N4 N 0.5620(3) 0.34619(12) 0.44872(8) 0.0263(5) Uani 1 1 d . . . . .
C40 C 0.2482(3) 0.38195(12) 0.38493(9) 0.0236(5) Uani 1 1 d . . . . .
H40 H 0.2208 0.3481 0.3699 0.028 Uiso 1 1 calc R U . . .
C39 C 0.3681(3) 0.40053(12) 0.38701(8) 0.0206(5) Uani 1 1 d . . . . .
C41 C 0.1757(3) 0.42126(13) 0.40857(10) 0.0252(6) Uani 1 1 d . . . . .
H41 H 0.0934 0.4183 0.4120 0.030 Uiso 1 1 calc R U . . .
C32 C -0.0241(3) 0.66313(13) 0.34634(9) 0.0238(6) Uani 1 1 d . . . . .
C27 C 0.0444(2) 0.62312(12) 0.36896(9) 0.0205(5) Uani 1 1 d . . . . .
C37 C 0.2297(3) 0.63151(15) 0.49323(9) 0.0291(6) Uani 1 1 d . . . . .
C43 C 0.3654(3) 0.45406(12) 0.41226(8) 0.0210(5) Uani 1 1 d . . . . .
H43 H 0.4315 0.4780 0.4187 0.025 Uiso 1 1 calc R U . . .
C71 C 0.5516(2) 0.39667(13) 0.33055(9) 0.0218(5) Uani 1 1 d . . . . .
C28 C -0.0235(3) 0.58425(13) 0.39314(9) 0.0225(5) Uani 1 1 d . . . . .
C18 C 0.3035(3) 0.64114(13) 0.27122(9) 0.0240(6) Uani 1 1 d . . . . .
C5 C 0.3298(2) 0.53433(13) 0.32640(8) 0.0195(5) Uani 1 1 d . . . . .
H5 H 0.4035 0.5527 0.3310 0.023 Uiso 1 1 calc R U . . .
C2 C 0.1350(3) 0.51281(13) 0.32859(9) 0.0219(5) Uani 1 1 d . . . . .
H2 H 0.0539 0.5141 0.3348 0.026 Uiso 1 1 calc R U . . .
C76 C 0.5812(3) 0.37304(13) 0.29178(9) 0.0240(6) Uani 1 1 d . . . . .
C29 C -0.1445(3) 0.58629(14) 0.39590(10) 0.0263(6) Uani 1 1 d . . . . .
C6 C 0.2430(3) 0.67694(12) 0.34430(8) 0.0196(5) Uani 1 1 d . . . . .
C34 C 0.3596(3) 0.60568(12) 0.42473(9) 0.0222(5) Uani 1 1 d . . . . .
C4 C 0.3113(3) 0.48218(13) 0.30164(9) 0.0226(5) Uani 1 1 d . . . . .
H4 H 0.3696 0.4606 0.2868 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2209(3) 0.61186(14) 0.24666(9) 0.0267(6) Uani 1 1 d . . . . .
C72 C 0.5887(3) 0.45555(13) 0.33524(9) 0.0233(6) Uani 1 1 d . . . . .
C38 C 0.1815(3) 0.63302(13) 0.45367(9) 0.0237(6) Uani 1 1 d . . . . .
C44 C 0.5761(3) 0.34704(12) 0.40645(9) 0.0223(5) Uani 1 1 d . . . . .
C16 C 0.2778(3) 0.77449(14) 0.33052(10) 0.0289(6) Uani 1 1 d . . . . .
H16 H 0.2865 0.8164 0.3344 0.035 Uiso 1 1 calc R U . . .
C31 C -0.1448(3) 0.66606(15) 0.34762(10) 0.0289(6) Uani 1 1 d . . . . .
C46 C 0.8256(3) 0.36975(15) 0.35579(10) 0.0295(6) Uani 1 1 d . . . . .
C42 C 0.2496(3) 0.46572(13) 0.42605(9) 0.0233(5) Uani 1 1 d . . . . .
H42 H 0.2259 0.4975 0.4438 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1902(3) 0.46827(14) 0.30302(9) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.1527 0.4356 0.2896 0.028 Uiso 1 1 calc R U . . .
C33 C 0.2426(3) 0.61883(12) 0.41727(8) 0.0200(5) Uani 1 1 d . . . . .
C10 C 0.2657(3) 0.78860(15) 0.48720(10) 0.0308(6) Uani 1 1 d . . . . .
C30 C -0.2056(3) 0.62791(16) 0.37295(10) 0.0289(7) Uani 1 1 d . . . . .
C73 C 0.6420(3) 0.48929(14) 0.30463(10) 0.0286(6) Uani 1 1 d . . . . .
C1 C 0.2200(2) 0.55504(12) 0.34339(8) 0.0185(5) Uani 1 1 d . . . . .
C65 C 0.4243(3) 0.29704(13) 0.35265(10) 0.0256(6) Uani 1 1 d . . . . .
C35 C 0.4119(3) 0.60392(13) 0.46359(10) 0.0273(6) Uani 1 1 d . . . . .
C36 C 0.3453(3) 0.61625(15) 0.49852(10) 0.0304(7) Uani 1 1 d . . . . .
C26 C 0.5142(3) 0.66651(16) 0.29040(11) 0.0339(7) Uani 1 1 d . . . . .
H26A H 0.5925 0.6549 0.2810 0.051 Uiso 1 1 calc R U . . .
H26B H 0.5044 0.6556 0.3198 0.051 Uiso 1 1 calc R U . . .
H26C H 0.5046 0.7098 0.2872 0.051 Uiso 1 1 calc R U . . .
C75 C 0.6348(3) 0.40491(15) 0.26003(10) 0.0312(7) Uani 1 1 d . . . . .
C45 C 0.7544(3) 0.32010(14) 0.36307(9) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.4599(3) 0.59647(15) 0.23281(10) 0.0316(7) Uani 1 1 d . . . . .
H20 H 0.5411 0.5912 0.2279 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2517(3) 0.75155(12) 0.40463(9) 0.0236(5) Uani 1 1 d . . . . .
C8 C 0.1520(3) 0.77381(13) 0.42359(10) 0.0267(6) Uani 1 1 d . . . . .
C11 C 0.3660(3) 0.76939(14) 0.46618(10) 0.0278(6) Uani 1 1 d . . . . .
H11 H 0.4385 0.7681 0.4806 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4731(3) 0.73735(16) 0.40181(11) 0.0319(7) Uani 1 1 d . . . . .
H13A H 0.4896 0.7684 0.3811 0.048 Uiso 1 1 calc R U . . .
H13B H 0.4650 0.6987 0.3878 0.048 Uiso 1 1 calc R U . . .
H13C H 0.5376 0.7354 0.4219 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2629(4) 0.57363(14) 0.21535(9) 0.0323(7) Uani 1 1 d . . . . .
H22 H 0.2082 0.5525 0.1986 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4241(3) 0.63483(14) 0.26460(9) 0.0270(6) Uani 1 1 d . . . . .
C21 C 0.3804(4) 0.56557(15) 0.20800(10) 0.0348(7) Uani 1 1 d . . . . .
C56 C 0.4800(3) 0.37788(14) 0.47563(9) 0.0275(6) Uani 1 1 d . . . . .
C61 C 0.5181(3) 0.43247(15) 0.49194(10) 0.0299(6) Uani 1 1 d . . . . .
C50 C 0.7624(3) 0.26876(15) 0.33803(10) 0.0298(6) Uani 1 1 d . . . . .
C12 C 0.3617(3) 0.75203(13) 0.42429(10) 0.0249(6) Uani 1 1 d . . . . .
C70 C 0.4342(3) 0.24209(14) 0.37223(11) 0.0302(7) Uani 1 1 d . . . . .
C66 C 0.3542(3) 0.29453(14) 0.31701(11) 0.0284(6) Uani 1 1 d . . . . .
C62 C 0.6319(3) 0.46071(17) 0.47944(11) 0.0351(7) Uani 1 1 d . . . . .
H62A H 0.6957 0.4323 0.4840 0.053 Uiso 1 1 calc R U . . .
H62B H 0.6453 0.4966 0.4963 0.053 Uiso 1 1 calc R U . . .
H62C H 0.6289 0.4717 0.4498 0.053 Uiso 1 1 calc R U . . .
C54 C 0.7314(3) 0.30276(16) 0.43786(11) 0.0342(7) Uani 1 1 d . . . . .
H54 H 0.8041 0.2830 0.4415 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2899(3) 0.74448(14) 0.29452(10) 0.0281(6) Uani 1 1 d . . . . .
H17 H 0.3086 0.7611 0.2681 0.034 Uiso 1 1 calc R U . . .
C47 C 0.8972(3) 0.36970(18) 0.32096(12) 0.0368(8) Uani 1 1 d . . . . .
H47 H 0.9445 0.4037 0.3154 0.044 Uiso 1 1 calc R U . . .
C24 C 0.0913(3) 0.61929(16) 0.25205(10) 0.0320(7) Uani 1 1 d . . . . .
H24A H 0.0661 0.5985 0.2774 0.048 Uiso 1 1 calc R U . . .
H24B H 0.0507 0.6023 0.2279 0.048 Uiso 1 1 calc R U . . .
H24C H 0.0724 0.6619 0.2544 0.048 Uiso 1 1 calc R U . . .
C49 C 0.8365(3) 0.27130(17) 0.30371(12) 0.0354(7) Uani 1 1 d . . . . .
H49 H 0.8426 0.2371 0.2863 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1615(3) 0.79127(14) 0.46563(10) 0.0297(6) Uani 1 1 d . . . . .
H9 H 0.0938 0.8054 0.4797 0.036 Uiso 1 1 calc R U . . .
C57 C 0.3766(3) 0.35125(16) 0.48827(11) 0.0345(7) Uani 1 1 d . . . . .
C74 C 0.6649(3) 0.46419(15) 0.26619(11) 0.0332(7) Uani 1 1 d . . . . .
C51 C 0.6988(3) 0.21100(16) 0.34720(13) 0.0396(8) Uani 1 1 d . . . . .
H51A H 0.6270 0.2091 0.3305 0.059 Uiso 1 1 calc R U . . .
H51B H 0.6788 0.2093 0.3769 0.059 Uiso 1 1 calc R U . . .
H51C H 0.7492 0.1771 0.3401 0.059 Uiso 1 1 calc R U . . .
C55 C 0.6564(3) 0.31849(16) 0.46794(11) 0.0351(7) Uani 1 1 d . . . . .
H55 H 0.6659 0.3119 0.4970 0.042 Uiso 1 1 calc R U . . .
C59 C 0.3402(4) 0.4370(2) 0.53347(12) 0.0441(9) Uani 1 1 d . . . . .
C58 C 0.3079(4) 0.3816(2) 0.51710(12) 0.0439(9) Uani 1 1 d . . . . .
H58 H 0.2365 0.3641 0.5260 0.053 Uiso 1 1 calc R U . . .
C48 C 0.9015(3) 0.32118(19) 0.29383(12) 0.0384(8) Uani 1 1 d . . . . .
C53 C 0.8302(3) 0.42131(16) 0.38601(12) 0.0355(7) Uani 1 1 d . . . . .
H53A H 0.8671 0.4082 0.4120 0.053 Uiso 1 1 calc R U . . .
H53B H 0.7506 0.4352 0.3918 0.053 Uiso 1 1 calc R U . . .
H53C H 0.8758 0.4540 0.3738 0.053 Uiso 1 1 calc R U . . .
C60 C 0.4457(3) 0.46156(17) 0.52070(10) 0.0357(7) Uani 1 1 d . . . . .
H60 H 0.4694 0.4990 0.5318 0.043 Uiso 1 1 calc R U . . .
C69 C 0.3859(3) 0.18884(15) 0.35767(13) 0.0369(8) Uani 1 1 d . . . . .
C15 C 0.0370(3) 0.78099(17) 0.40175(12) 0.0361(7) Uani 1 1 d . . . . .
H15A H 0.0506 0.7885 0.3720 0.054 Uiso 1 1 calc R U . . .
H15B H -0.0056 0.8148 0.4139 0.054 Uiso 1 1 calc R U . . .
H15C H -0.0091 0.7444 0.4050 0.054 Uiso 1 1 calc R U . . .
C67 C 0.3040(3) 0.24328(17) 0.30126(12) 0.0370(8) Uani 1 1 d . . . . .
C14 C 0.2724(4) 0.8061(2) 0.53272(12) 0.0459(9) Uani 1 1 d . . . . .
H14A H 0.2124 0.8361 0.5388 0.069 Uiso 1 1 calc R U . . .
H14B H 0.3498 0.8228 0.5387 0.069 Uiso 1 1 calc R U . . .
H14C H 0.2594 0.7707 0.5502 0.069 Uiso 1 1 calc R U . . .
B1 B 0.1898(3) 0.61692(13) 0.36867(9) 0.0182(5) Uani 1 1 d . . . . .
B2 B 0.4792(3) 0.36246(14) 0.36887(10) 0.0208(6) Uani 1 1 d . . . . .
C68 C 0.3202(3) 0.18958(16) 0.32199(14) 0.0395(8) Uani 1 1 d . . . . .
C25 C 0.4236(5) 0.5242(2) 0.17417(13) 0.0508(10) Uani 1 1 d . . . . .
H25A H 0.4704 0.4922 0.1867 0.076 Uiso 1 1 calc R U . . .
H25B H 0.4718 0.5468 0.1544 0.076 Uiso 1 1 calc R U . . .
H25C H 0.3567 0.5068 0.1595 0.076 Uiso 1 1 calc R U . . .
C64 C 0.3385(4) 0.29126(17) 0.47211(14) 0.0448(9) Uani 1 1 d . . . . .
H64A H 0.3280 0.2934 0.4418 0.067 Uiso 1 1 calc R U . . .
H64B H 0.2644 0.2799 0.4853 0.067 Uiso 1 1 calc R U . . .
H64C H 0.3982 0.2613 0.4787 0.067 Uiso 1 1 calc R U . . .
C52 C 0.9792(4) 0.3228(3) 0.25569(16) 0.0552(12) Uani 1 1 d . . . . .
H52A H 0.9368 0.3412 0.2324 0.083 Uiso 1 1 calc R U . . .
H52B H 1.0017 0.2819 0.2481 0.083 Uiso 1 1 calc R U . . .
H52C H 1.0495 0.3462 0.2618 0.083 Uiso 1 1 calc R U . . .
C63 C 0.2636(5) 0.4686(3) 0.56458(17) 0.0662(14) Uani 1 1 d . . . . .
H63A H 0.1945 0.4845 0.5504 0.099 Uiso 1 1 calc R U . . .
H63B H 0.3073 0.5014 0.5774 0.099 Uiso 1 1 calc R U . . .
H63C H 0.2390 0.4403 0.5862 0.099 Uiso 1 1 calc R U . . .
O1 O 0.6584(5) 0.3111(3) 0.56819(17) 0.0975(15) Uani 1 1 d . U . . .
C79 C 0.4242(6) 0.0257(3) 0.45711(18) 0.0743(15) Uani 1 1 d D U . . .
H79A H 0.4731 0.0361 0.4327 0.089 Uiso 1 1 calc R U . . .
H79B H 0.3439 0.0400 0.4514 0.089 Uiso 1 1 calc R U . . .
C80 C 0.4710(6) 0.0584(3) 0.49505(19) 0.0822(18) Uani 1 1 d D U . . .
H80A H 0.5533 0.0464 0.4997 0.099 Uiso 1 1 calc R U . . .
H80B H 0.4254 0.0463 0.5199 0.099 Uiso 1 1 calc R U . . .
C81 C 0.4650(7) 0.1261(3) 0.4905(2) 0.0865(19) Uani 1 1 d D U . . .
H81A H 0.5102 0.1384 0.4659 0.130 Uiso 1 1 calc R U . . .
H81B H 0.4976 0.1450 0.5155 0.130 Uiso 1 1 calc R U . . .
H81C H 0.3834 0.1384 0.4870 0.130 Uiso 1 1 calc R U . . .
C82 C 0.5775(8) 0.2612(4) 0.5747(3) 0.106(2) Uani 1 1 d D U . . .
H82A H 0.6168 0.2226 0.5692 0.127 Uiso 1 1 calc R U . A 1
H82B H 0.5090 0.2648 0.5560 0.127 Uiso 1 1 calc R U . A 1
C85 C 0.6142(7) 0.3596(4) 0.5920(2) 0.054(2) Uani 0.5 1 d D U P B 1
H85A H 0.5733 0.3885 0.5737 0.065 Uiso 0.5 1 calc R U P B 1
H85B H 0.6786 0.3805 0.6066 0.065 Uiso 0.5 1 calc R U P B 1
C78 C 0.4212(11) -0.0420(3) 0.4615(3) 0.113(3) Uani 1 1 d D U . . .
H78A H 0.3657 -0.0530 0.4839 0.136 Uiso 1 1 calc R U . . .
H78B H 0.4997 -0.0564 0.4698 0.136 Uiso 1 1 calc R U . . .
C84 C 0.5296(9) 0.3323(5) 0.6234(3) 0.065(2) Uani 0.5 1 d D U P B 1
H84A H 0.5501 0.3448 0.6521 0.078 Uiso 0.5 1 calc R U P B 1
H84B H 0.4486 0.3451 0.6174 0.078 Uiso 0.5 1 calc R U P B 1
C83 C 0.5411(12) 0.2651(5) 0.6187(3) 0.075(3) Uani 0.5 1 d D U P B 1
H83A H 0.6012 0.2486 0.6377 0.090 Uiso 0.5 1 calc R U P B 1
H83B H 0.4658 0.2445 0.6236 0.090 Uiso 0.5 1 calc R U P B 1
C77 C 0.384(2) -0.0741(4) 0.4195(4) 0.227(7) Uani 1 1 d D U . . .
H77A H 0.3828 -0.1174 0.4238 0.341 Uiso 1 1 calc R U . . .
H77B H 0.3052 -0.0606 0.4115 0.341 Uiso 1 1 calc R U . . .
H77C H 0.4392 -0.0640 0.3974 0.341 Uiso 1 1 calc R U . . .
C89 C 0.187(3) 0.3806(13) 0.1695(7) 0.190(10) Uiso 0.5 1 d D U P C 1
H89A H 0.1345 0.3494 0.1810 0.227 Uiso 0.5 1 calc R U P C 1
H89B H 0.2335 0.3971 0.1928 0.227 Uiso 0.5 1 calc R U P C 1
C92 C 0.2520(11) 0.3678(8) 0.1913(4) 0.095(4) Uiso 0.5 1 d D U P D 2
H92A H 0.2458 0.4024 0.2105 0.114 Uiso 0.5 1 calc R U P D 2
H92B H 0.1964 0.3365 0.2004 0.114 Uiso 0.5 1 calc R U P D 2
C91 C 0.3759(9) 0.3437(5) 0.1906(3) 0.062(2) Uiso 0.5 1 d D U P D 2
H91A H 0.4168 0.3558 0.2165 0.074 Uiso 0.5 1 calc R U P D 2
H91B H 0.3737 0.2995 0.1897 0.074 Uiso 0.5 1 calc R U P D 2
O2 O 0.4371(9) 0.3648(5) 0.1564(3) 0.093(3) Uiso 0.5 1 d D U P D 2
C90 C 0.2697(15) 0.3523(8) 0.1369(6) 0.103(5) Uiso 0.5 1 d D U P C 1
H90A H 0.3157 0.3206 0.1501 0.154 Uiso 0.5 1 calc R U P C 1
H90B H 0.2235 0.3354 0.1140 0.154 Uiso 0.5 1 calc R U P C 1
H90C H 0.3224 0.3830 0.1258 0.154 Uiso 0.5 1 calc R U P C 1
C87 C 0.016(3) 0.4507(13) 0.1779(9) 0.221(11) Uiso 0.5 1 d D U P C 1
H87A H 0.0483 0.4633 0.2052 0.265 Uiso 0.5 1 calc R U P C 1
H87B H -0.0382 0.4170 0.1831 0.265 Uiso 0.5 1 calc R U P C 1
C88 C 0.1144(19) 0.4295(10) 0.1506(7) 0.204(10) Uiso 0.5 1 d D U P C 1
H88A H 0.0813 0.4150 0.1239 0.245 Uiso 0.5 1 calc R U P C 1
H88B H 0.1659 0.4639 0.1442 0.245 Uiso 0.5 1 calc R U P C 1
C86 C -0.052(2) 0.5021(10) 0.1591(8) 0.144(8) Uiso 0.5 1 d D U P C 1
H86A H 0.0021 0.5286 0.1441 0.216 Uiso 0.5 1 calc R U P C 1
H86B H -0.0909 0.5246 0.1813 0.216 Uiso 0.5 1 calc R U P C 1
H86C H -0.1103 0.4866 0.1396 0.216 Uiso 0.5 1 calc R U P C 1
C94 C 0.3517(14) 0.3776(11) 0.1237(4) 0.125(5) Uiso 0.5 1 d D U P D 2
H94A H 0.3481 0.3439 0.1037 0.151 Uiso 0.5 1 calc R U P D 2
H94B H 0.3749 0.4140 0.1082 0.151 Uiso 0.5 1 calc R U P D 2
C93 C 0.2263(14) 0.3874(12) 0.1450(5) 0.132(6) Uiso 0.5 1 d D U P D 2
H93A H 0.2013 0.4297 0.1435 0.159 Uiso 0.5 1 calc R U P D 2
H93B H 0.1658 0.3618 0.1320 0.159 Uiso 0.5 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C43 2.035(3) . ?
Fe1 C5 2.049(3) . ?
Fe1 C41 2.049(3) . ?
Fe1 C2 2.051(3) . ?
Fe1 C3 2.052(3) . ?
Fe1 C40 2.052(3) . ?
Fe1 C42 2.052(3) . ?
Fe1 C4 2.053(3) . ?
Fe1 C1 2.099(3) . ?
Fe1 C39 2.103(3) . ?
F1 C28 1.344(3) . ?
F6 C34 1.349(3) . ?
F10 C38 1.344(4) . ?
F20 C76 1.357(3) . ?
F5 C32 1.364(4) . ?
F2 C29 1.342(4) . ?
F16 C72 1.345(3) . ?
F7 C35 1.341(4) . ?
F3 C30 1.334(4) . ?
F15 C70 1.359(4) . ?
F11 C66 1.347(4) . ?
F4 C31 1.342(4) . ?
F19 C75 1.343(4) . ?
F17 C73 1.339(4) . ?
F9 C37 1.344(4) . ?
F8 C36 1.341(3) . ?
F18 C74 1.336(4) . ?
F14 C69 1.335(4) . ?
F12 C67 1.343(5) . ?
F13 C68 1.341(4) . ?
N3 C44 1.367(4) . ?
N3 C54 1.385(4) . ?
N3 C45 1.449(4) . ?
N1 C6 1.366(4) . ?
N1 C16 1.385(4) . ?
N1 C7 1.458(3) . ?
N2 C6 1.363(3) . ?
N2 C17 1.386(4) . ?
N2 C18 1.464(4) . ?
N4 C44 1.364(4) . ?
N4 C55 1.389(4) . ?
N4 C56 1.459(4) . ?
C40 C41 1.426(4) . ?
C40 C39 1.435(4) . ?
C39 C43 1.446(4) . ?
C39 B2 1.637(4) . ?
C41 C42 1.421(4) . ?
C32 C31 1.383(4) . ?
C32 C27 1.393(4) . ?
C27 C28 1.399(4) . ?
C27 B1 1.669(4) . ?
C37 C36 1.376(5) . ?
C37 C38 1.383(4) . ?
C43 C42 1.420(4) . ?
C71 C76 1.392(4) . ?
C71 C72 1.392(4) . ?
C71 B2 1.667(4) . ?
C28 C29 1.388(4) . ?
C18 C23 1.393(4) . ?
C18 C19 1.403(5) . ?
C5 C4 1.427(4) . ?
C5 C1 1.446(4) . ?
C2 C1 1.436(4) . ?
C2 C3 1.436(4) . ?
C76 C75 1.385(4) . ?
C29 C30 1.378(5) . ?
C6 B1 1.669(4) . ?
C34 C35 1.382(4) . ?
C34 C33 1.391(4) . ?
C4 C3 1.420(4) . ?
C23 C22 1.403(5) . ?
C23 C24 1.502(5) . ?
C72 C73 1.380(4) . ?
C38 C33 1.396(4) . ?
C44 B2 1.673(4) . ?
C16 C17 1.342(4) . ?
C31 C30 1.368(5) . ?
C46 C47 1.384(5) . ?
C46 C45 1.398(5) . ?
C46 C53 1.507(4) . ?
C33 B1 1.671(4) . ?
C10 C9 1.379(5) . ?
C10 C11 1.398(5) . ?
C10 C14 1.512(4) . ?
C73 C74 1.378(5) . ?
C1 B1 1.641(4) . ?
C65 C70 1.385(4) . ?
C65 C66 1.396(5) . ?
C65 B2 1.676(4) . ?
C35 C36 1.382(5) . ?
C26 C19 1.500(5) . ?
C75 C74 1.385(5) . ?
C45 C50 1.404(4) . ?
C20 C21 1.392(5) . ?
C20 C19 1.394(4) . ?
C7 C8 1.385(5) . ?
C7 C12 1.408(4) . ?
C8 C9 1.407(4) . ?
C8 C15 1.499(5) . ?
C11 C12 1.398(4) . ?
C13 C12 1.500(4) . ?
C22 C21 1.376(6) . ?
C21 C25 1.508(5) . ?
C56 C57 1.385(5) . ?
C56 C61 1.398(5) . ?
C61 C60 1.399(5) . ?
C61 C62 1.501(5) . ?
C50 C49 1.389(5) . ?
C50 C51 1.512(5) . ?
C70 C69 1.394(5) . ?
C66 C67 1.378(5) . ?
C54 C55 1.337(5) . ?
C47 C48 1.392(5) . ?
C49 C48 1.378(6) . ?
C57 C58 1.390(5) . ?
C57 C64 1.503(6) . ?
C59 C60 1.388(6) . ?
C59 C58 1.395(6) . ?
C59 C63 1.504(6) . ?
C48 C52 1.511(5) . ?
C69 C68 1.368(6) . ?
C67 C68 1.385(6) . ?
O1 C85 1.419(10) . ?
O1 C82 1.465(10) . ?
C79 C80 1.517(8) . ?
C79 C78 1.521(7) . ?
C80 C81 1.523(8) . ?
C82 C83 1.473(9) . ?
C85 C84 1.524(9) . ?
C78 C77 1.583(10) . ?
C84 C83 1.516(10) . ?
C89 C88 1.500(11) . ?
C89 C90 1.548(11) . ?
C92 C91 1.516(10) . ?
C92 C93 1.575(10) . ?
C91 O2 1.382(9) . ?
O2 C94 1.461(10) . ?
C87 C88 1.503(11) . ?
C87 C86 1.514(11) . ?
C94 C93 1.604(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C43 Fe1 C5 108.27(11) . . ?
C43 Fe1 C41 68.32(12) . . ?
C5 Fe1 C41 163.24(12) . . ?
C43 Fe1 C2 154.06(11) . . ?
C5 Fe1 C2 67.61(11) . . ?
C41 Fe1 C2 107.82(12) . . ?
C43 Fe1 C3 163.65(12) . . ?
C5 Fe1 C3 68.29(12) . . ?
C41 Fe1 C3 119.65(13) . . ?
C2 Fe1 C3 40.98(11) . . ?
C43 Fe1 C40 67.58(12) . . ?
C5 Fe1 C40 154.75(12) . . ?
C41 Fe1 C40 40.70(12) . . ?
C2 Fe1 C40 127.22(13) . . ?
C3 Fe1 C40 108.26(12) . . ?
C43 Fe1 C42 40.66(11) . . ?
C5 Fe1 C42 126.32(12) . . ?
C41 Fe1 C42 40.53(12) . . ?
C2 Fe1 C42 119.61(12) . . ?
C3 Fe1 C42 154.19(13) . . ?
C40 Fe1 C42 67.87(11) . . ?
C43 Fe1 C4 126.60(12) . . ?
C5 Fe1 C4 40.71(11) . . ?
C41 Fe1 C4 154.38(13) . . ?
C2 Fe1 C4 68.11(12) . . ?
C3 Fe1 C4 40.50(12) . . ?
C40 Fe1 C4 120.28(12) . . ?
C42 Fe1 C4 163.91(13) . . ?
C43 Fe1 C1 119.39(11) . . ?
C5 Fe1 C1 40.79(10) . . ?
C41 Fe1 C1 125.32(11) . . ?
C2 Fe1 C1 40.47(11) . . ?
C3 Fe1 C1 69.21(11) . . ?
C40 Fe1 C1 163.56(12) . . ?
C42 Fe1 C1 106.91(11) . . ?
C4 Fe1 C1 69.05(11) . . ?
C43 Fe1 C39 40.85(11) . . ?
C5 Fe1 C39 119.93(11) . . ?
C41 Fe1 C39 69.00(11) . . ?
C2 Fe1 C39 163.93(11) . . ?
C3 Fe1 C39 125.77(11) . . ?
C40 Fe1 C39 40.37(12) . . ?
C42 Fe1 C39 68.91(11) . . ?
C4 Fe1 C39 107.54(11) . . ?
C1 Fe1 C39 154.16(11) . . ?
C44 N3 C54 111.1(3) . . ?
C44 N3 C45 128.9(3) . . ?
C54 N3 C45 119.0(3) . . ?
C6 N1 C16 110.7(2) . . ?
C6 N1 C7 129.7(2) . . ?
C16 N1 C7 118.8(2) . . ?
C6 N2 C17 110.7(2) . . ?
C6 N2 C18 130.6(2) . . ?
C17 N2 C18 117.3(2) . . ?
C44 N4 C55 110.8(3) . . ?
C44 N4 C56 131.0(3) . . ?
C55 N4 C56 117.1(3) . . ?
C41 C40 C39 110.6(3) . . ?
C41 C40 Fe1 69.55(16) . . ?
C39 C40 Fe1 71.75(15) . . ?
C40 C39 C43 104.2(2) . . ?
C40 C39 B2 125.1(2) . . ?
C43 C39 B2 130.3(3) . . ?
C40 C39 Fe1 67.88(15) . . ?
C43 C39 Fe1 67.05(15) . . ?
B2 C39 Fe1 134.02(19) . . ?
C42 C41 C40 107.2(3) . . ?
C42 C41 Fe1 69.84(16) . . ?
C40 C41 Fe1 69.74(16) . . ?
F5 C32 C31 114.2(3) . . ?
F5 C32 C27 120.6(3) . . ?
C31 C32 C27 125.2(3) . . ?
C32 C27 C28 112.1(3) . . ?
C32 C27 B1 127.7(3) . . ?
C28 C27 B1 120.3(2) . . ?
F9 C37 C36 119.5(3) . . ?
F9 C37 C38 120.3(3) . . ?
C36 C37 C38 120.2(3) . . ?
C42 C43 C39 110.2(3) . . ?
C42 C43 Fe1 70.29(16) . . ?
C39 C43 Fe1 72.10(16) . . ?
C76 C71 C72 112.4(3) . . ?
C76 C71 B2 127.1(3) . . ?
C72 C71 B2 120.4(2) . . ?
F1 C28 C29 115.5(3) . . ?
F1 C28 C27 119.8(3) . . ?
C29 C28 C27 124.6(3) . . ?
C23 C18 C19 122.3(3) . . ?
C23 C18 N2 122.1(3) . . ?
C19 C18 N2 115.4(3) . . ?
C4 C5 C1 110.0(2) . . ?
C4 C5 Fe1 69.78(16) . . ?
C1 C5 Fe1 71.46(15) . . ?
C1 C2 C3 110.3(3) . . ?
C1 C2 Fe1 71.56(16) . . ?
C3 C2 Fe1 69.53(16) . . ?
F20 C76 C75 113.8(3) . . ?
F20 C76 C71 121.6(3) . . ?
C75 C76 C71 124.6(3) . . ?
F2 C29 C30 120.1(3) . . ?
F2 C29 C28 120.2(3) . . ?
C30 C29 C28 119.7(3) . . ?
N2 C6 N1 104.4(2) . . ?
N2 C6 B1 129.5(2) . . ?
N1 C6 B1 125.3(2) . . ?
F6 C34 C35 114.6(3) . . ?
F6 C34 C33 120.1(3) . . ?
C35 C34 C33 125.3(3) . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 Fe1 69.71(17) . . ?
C5 C4 Fe1 69.50(15) . . ?
C18 C23 C22 117.3(3) . . ?
C18 C23 C24 123.5(3) . . ?
C22 C23 C24 119.2(3) . . ?
F16 C72 C73 114.7(3) . . ?
F16 C72 C71 120.2(3) . . ?
C73 C72 C71 125.2(3) . . ?
F10 C38 C37 114.1(3) . . ?
F10 C38 C33 121.8(3) . . ?
C37 C38 C33 124.1(3) . . ?
N4 C44 N3 104.0(3) . . ?
N4 C44 B2 129.7(3) . . ?
N3 C44 B2 125.2(2) . . ?
C17 C16 N1 107.1(3) . . ?
F4 C31 C30 120.1(3) . . ?
F4 C31 C32 120.1(3) . . ?
C30 C31 C32 119.8(3) . . ?
C47 C46 C45 118.6(3) . . ?
C47 C46 C53 119.9(3) . . ?
C45 C46 C53 121.4(3) . . ?
C43 C42 C41 107.7(2) . . ?
C43 C42 Fe1 69.04(16) . . ?
C41 C42 Fe1 69.63(17) . . ?
C4 C3 C2 107.1(3) . . ?
C4 C3 Fe1 69.80(16) . . ?
C2 C3 Fe1 69.49(16) . . ?
C34 C33 C38 112.7(3) . . ?
C34 C33 B1 120.2(2) . . ?
C38 C33 B1 127.1(3) . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 C14 121.1(3) . . ?
C11 C10 C14 120.2(3) . . ?
F3 C30 C31 121.3(3) . . ?
F3 C30 C29 120.0(3) . . ?
C31 C30 C29 118.7(3) . . ?
F17 C73 C74 119.1(3) . . ?
F17 C73 C72 121.2(3) . . ?
C74 C73 C72 119.7(3) . . ?
C2 C1 C5 104.7(2) . . ?
C2 C1 B1 125.2(2) . . ?
C5 C1 B1 129.7(2) . . ?
C2 C1 Fe1 67.97(16) . . ?
C5 C1 Fe1 67.76(15) . . ?
B1 C1 Fe1 133.82(18) . . ?
C70 C65 C66 112.4(3) . . ?
C70 C65 B2 127.2(3) . . ?
C66 C65 B2 120.3(3) . . ?
F7 C35 C36 119.9(3) . . ?
F7 C35 C34 121.1(3) . . ?
C36 C35 C34 119.0(3) . . ?
F8 C36 C37 120.9(3) . . ?
F8 C36 C35 120.4(3) . . ?
C37 C36 C35 118.7(3) . . ?
F19 C75 C74 119.4(3) . . ?
F19 C75 C76 120.7(3) . . ?
C74 C75 C76 119.9(3) . . ?
C46 C45 C50 121.1(3) . . ?
C46 C45 N3 117.3(3) . . ?
C50 C45 N3 121.2(3) . . ?
C21 C20 C19 122.1(3) . . ?
C8 C7 C12 122.5(3) . . ?
C8 C7 N1 120.9(3) . . ?
C12 C7 N1 116.2(3) . . ?
C7 C8 C9 117.2(3) . . ?
C7 C8 C15 123.8(3) . . ?
C9 C8 C15 119.0(3) . . ?
C10 C11 C12 121.3(3) . . ?
C21 C22 C23 122.5(3) . . ?
C20 C19 C18 117.5(3) . . ?
C20 C19 C26 119.5(3) . . ?
C18 C19 C26 123.0(3) . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 C25 121.6(4) . . ?
C20 C21 C25 120.1(4) . . ?
C57 C56 C61 122.2(3) . . ?
C57 C56 N4 120.9(3) . . ?
C61 C56 N4 116.4(3) . . ?
C56 C61 C60 117.9(3) . . ?
C56 C61 C62 122.6(3) . . ?
C60 C61 C62 119.5(3) . . ?
C49 C50 C45 117.3(3) . . ?
C49 C50 C51 118.8(3) . . ?
C45 C50 C51 123.8(3) . . ?
C11 C12 C7 117.6(3) . . ?
C11 C12 C13 119.5(3) . . ?
C7 C12 C13 122.9(3) . . ?
F15 C70 C65 121.7(3) . . ?
F15 C70 C69 113.2(3) . . ?
C65 C70 C69 125.1(3) . . ?
F11 C66 C67 115.6(3) . . ?
F11 C66 C65 119.5(3) . . ?
C67 C66 C65 124.9(3) . . ?
C55 C54 N3 106.9(3) . . ?
C16 C17 N2 107.1(3) . . ?
C46 C47 C48 121.7(4) . . ?
C48 C49 C50 123.0(3) . . ?
C10 C9 C8 122.3(3) . . ?
C56 C57 C58 117.8(4) . . ?
C56 C57 C64 122.1(3) . . ?
C58 C57 C64 120.1(4) . . ?
F18 C74 C73 121.3(3) . . ?
F18 C74 C75 120.6(3) . . ?
C73 C74 C75 118.1(3) . . ?
C54 C55 N4 107.3(3) . . ?
C60 C59 C58 118.1(3) . . ?
C60 C59 C63 121.1(4) . . ?
C58 C59 C63 120.8(4) . . ?
C57 C58 C59 122.3(4) . . ?
C49 C48 C47 118.0(3) . . ?
C49 C48 C52 121.5(4) . . ?
C47 C48 C52 120.5(4) . . ?
C59 C60 C61 121.6(4) . . ?
F14 C69 C68 120.3(3) . . ?
F14 C69 C70 120.6(4) . . ?
C68 C69 C70 119.2(3) . . ?
F12 C67 C66 120.8(4) . . ?
F12 C67 C68 119.8(3) . . ?
C66 C67 C68 119.4(4) . . ?
C1 B1 C6 111.8(2) . . ?
C1 B1 C27 106.4(2) . . ?
C6 B1 C27 107.4(2) . . ?
C1 B1 C33 113.9(2) . . ?
C6 B1 C33 106.4(2) . . ?
C27 B1 C33 110.7(2) . . ?
C39 B2 C71 114.1(2) . . ?
C39 B2 C44 111.5(2) . . ?
C71 B2 C44 107.2(2) . . ?
C39 B2 C65 105.9(2) . . ?
C71 B2 C65 111.0(2) . . ?
C44 B2 C65 106.9(2) . . ?
F13 C68 C69 121.2(4) . . ?
F13 C68 C67 119.8(4) . . ?
C69 C68 C67 119.0(3) . . ?
C85 O1 C82 106.3(6) . . ?
C80 C79 C78 114.5(6) . . ?
C79 C80 C81 112.7(6) . . ?
O1 C82 C83 105.7(7) . . ?
O1 C85 C84 105.9(7) . . ?
C79 C78 C77 112.3(6) . . ?
C83 C84 C85 106.1(7) . . ?
C82 C83 C84 100.2(8) . . ?
C88 C89 C90 111.4(11) . . ?
C91 C92 C93 105.0(6) . . ?
O2 C91 C92 111.4(7) . . ?
C91 O2 C94 107.3(8) . . ?
C88 C87 C86 113.0(11) . . ?
C89 C88 C87 114.1(11) . . ?
O2 C94 C93 108.6(7) . . ?
C92 C93 C94 101.3(6) . . ?

_refine_diff_density_max         0.839
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_123PWRT13
_database_code_depnum_ccdc_archive 'CCDC 1576950'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_audit_creation_date             13-10-30
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title '123pwrt13in P-1'
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   11.8245(4)
_cell_length_b                   13.6477(4)
_cell_length_c                   15.8558(4)
_cell_angle_alpha                84.214(2)
_cell_angle_beta                 88.541(2)
_cell_angle_gamma                87.111(3)
_cell_volume                     2541.96(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
-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'
O 0.0492 0.0322 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'
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'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 '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 = C58 H40 B2 F10 Fe1 O2 P2 
# Dc =      1.43 Fooo =   1230.00 Mu =     36.72 M =   1098.35
# Found Formula = C55 H46 B2 F20 Fe1 O1 P1 
# Dc =      1.58 FOOO =   1230.00 Mu =     37.14 M =   1211.37

_chemical_formula_sum            'C55 H46 B2 F20 Fe1 O1 P1'
_chemical_formula_moiety         'C55 H46 B2 F20 Fe1 O1 P1'
_chemical_compound_source        .
_chemical_formula_weight         1211.37


_cell_measurement_reflns_used    12538
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1230
_exptl_absorpt_coefficient_mu    3.714

# Sheldrick geometric approximatio 0.72 0.83 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.83
_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            27110
_reflns_number_total             10487
_diffrn_reflns_av_R_equivalents  0.026
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10487 
# Theoretical number of reflections is about 21308 


_diffrn_reflns_theta_min         3.258
_diffrn_reflns_theta_max         76.278
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        73.990
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   2.33
_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         -0.39
_refine_diff_density_max         0.31


# 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         10444
_refine_ls_number_restraints     0
_refine_ls_number_parameters     729
_oxford_refine_ls_R_factor_ref   0.0351
_refine_ls_wR_factor_ref         0.0822
_refine_ls_goodness_of_fit_ref   0.9520
_refine_ls_shift/su_max          0.0008898
_refine_ls_shift/su_mean         0.0000251


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10444
_refine_ls_R_factor_all          0.0351
_refine_ls_wR_factor_all         0.0822

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9792
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_gt          0.0804

# 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    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) + ( 0.03P)² + 1.82P] 
 ,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 0.30595(2) 0.478185(18) 0.112655(15) 0.0179 1.0000 Uani . . . . . .
C2 C 0.34955(14) 0.52289(12) 0.22552(10) 0.0219 1.0000 Uani . . . . . .
C3 C 0.43489(13) 0.45483(12) 0.19578(10) 0.0198 1.0000 Uani . . . . . .
C4 C 0.47465(14) 0.50057(12) 0.11532(10) 0.0218 1.0000 Uani . . . . . .
C5 C 0.41406(15) 0.59233(12) 0.09575(11) 0.0248 1.0000 Uani . . . . . .
C6 C 0.33649(15) 0.60623(12) 0.16413(11) 0.0253 1.0000 Uani . . . . . .
B7 B 0.47410(15) 0.34666(13) 0.23531(11) 0.0194 1.0000 Uani . . . . . .
O8 O 0.37232(9) 0.27668(8) 0.24513(7) 0.0195 1.0000 Uani . . . . . .
B9 B 0.24884(15) 0.27159(13) 0.21344(11) 0.0190 1.0000 Uani . . . . . .
C10 C 0.22774(13) 0.34815(11) 0.13205(10) 0.0190 1.0000 Uani . . . . . .
C11 C 0.14514(14) 0.42948(12) 0.12606(10) 0.0217 1.0000 Uani . . . . . .
C12 C 0.15728(15) 0.48562(13) 0.04587(11) 0.0249 1.0000 Uani . . . . . .
C13 C 0.24750(16) 0.44022(13) 0.00045(10) 0.0256 1.0000 Uani . . . . . .
C14 C 0.28995(14) 0.35561(12) 0.05268(10) 0.0218 1.0000 Uani . . . . . .
C15 C 0.15699(14) 0.29692(11) 0.28940(10) 0.0192 1.0000 Uani . . . . . .
C16 C 0.04289(14) 0.27910(12) 0.28022(10) 0.0211 1.0000 Uani . . . . . .
F17 F 0.01103(9) 0.23377(8) 0.21343(6) 0.0282 1.0000 Uani . . . . . .
C18 C -0.04240(14) 0.30450(13) 0.33605(11) 0.0249 1.0000 Uani . . . . . .
F19 F -0.15065(9) 0.28456(9) 0.32335(7) 0.0348 1.0000 Uani . . . . . .
C20 C -0.01603(15) 0.34947(13) 0.40674(11) 0.0267 1.0000 Uani . . . . . .
F21 F -0.09793(10) 0.37465(10) 0.46180(7) 0.0399 1.0000 Uani . . . . . .
C22 C 0.09520(16) 0.36753(13) 0.41983(11) 0.0265 1.0000 Uani . . . . . .
C23 C 0.17830(14) 0.34088(12) 0.36209(10) 0.0220 1.0000 Uani . . . . . .
F24 F 0.28496(9) 0.36040(9) 0.38159(6) 0.0308 1.0000 Uani . . . . . .
F25 F 0.12236(11) 0.41141(10) 0.48837(7) 0.0395 1.0000 Uani . . . . . .
C26 C 0.23673(14) 0.15413(12) 0.19728(10) 0.0205 1.0000 Uani . . . . . .
C27 C 0.27054(14) 0.07856(13) 0.25795(11) 0.0230 1.0000 Uani . . . . . .
F28 F 0.31444(9) 0.10152(8) 0.33193(6) 0.0301 1.0000 Uani . . . . . .
C29 C 0.26401(15) -0.02106(13) 0.25016(12) 0.0278 1.0000 Uani . . . . . .
F30 F 0.30120(10) -0.08929(8) 0.31167(8) 0.0383 1.0000 Uani . . . . . .
C31 C 0.21944(16) -0.04985(13) 0.17799(13) 0.0307 1.0000 Uani . . . . . .
F32 F 0.21267(12) -0.14559(8) 0.16821(9) 0.0450 1.0000 Uani . . . . . .
C33 C 0.18133(16) 0.02131(14) 0.11610(11) 0.0283 1.0000 Uani . . . . . .
C34 C 0.18990(15) 0.12038(13) 0.12663(11) 0.0241 1.0000 Uani . . . . . .
F35 F 0.14743(10) 0.18338(8) 0.06334(6) 0.0323 1.0000 Uani . . . . . .
F36 F 0.13349(12) -0.00593(9) 0.04672(7) 0.0422 1.0000 Uani . . . . . .
C37 C 0.57325(14) 0.30035(12) 0.17254(10) 0.0214 1.0000 Uani . . . . . .
C38 C 0.56562(14) 0.22623(12) 0.11959(10) 0.0231 1.0000 Uani . . . . . .
F39 F 0.46904(9) 0.17732(8) 0.11660(7) 0.0292 1.0000 Uani . . . . . .
C40 C 0.65257(17) 0.19703(13) 0.06581(11) 0.0284 1.0000 Uani . . . . . .
F41 F 0.63753(11) 0.12649(9) 0.01397(7) 0.0400 1.0000 Uani . . . . . .
C42 C 0.75518(16) 0.24123(14) 0.06472(11) 0.0310 1.0000 Uani . . . . . .
F43 F 0.84004(11) 0.21331(10) 0.01335(8) 0.0448 1.0000 Uani . . . . . .
C44 C 0.76844(15) 0.31466(14) 0.11665(11) 0.0281 1.0000 Uani . . . . . .
C45 C 0.67878(15) 0.34227(12) 0.16794(11) 0.0240 1.0000 Uani . . . . . .
F46 F 0.69627(9) 0.41709(8) 0.21507(7) 0.0300 1.0000 Uani . . . . . .
F47 F 0.86627(9) 0.35988(9) 0.11615(8) 0.0370 1.0000 Uani . . . . . .
C48 C 0.52998(14) 0.33814(12) 0.33122(10) 0.0212 1.0000 Uani . . . . . .
C49 C 0.56296(14) 0.24669(13) 0.37147(10) 0.0230 1.0000 Uani . . . . . .
F50 F 0.54147(9) 0.16381(7) 0.33413(7) 0.0287 1.0000 Uani . . . . . .
C51 C 0.61840(15) 0.23126(14) 0.44779(11) 0.0282 1.0000 Uani . . . . . .
F52 F 0.64945(10) 0.13910(9) 0.48069(7) 0.0390 1.0000 Uani . . . . . .
C53 C 0.64275(16) 0.31112(16) 0.48904(11) 0.0323 1.0000 Uani . . . . . .
F54 F 0.69459(12) 0.29838(11) 0.56374(7) 0.0481 1.0000 Uani . . . . . .
C55 C 0.61201(17) 0.40430(15) 0.45270(12) 0.0326 1.0000 Uani . . . . . .
C56 C 0.55777(16) 0.41613(13) 0.37568(11) 0.0270 1.0000 Uani . . . . . .
F57 F 0.53555(12) 0.51008(8) 0.34437(8) 0.0399 1.0000 Uani . . . . . .
F58 F 0.63605(13) 0.48331(10) 0.49200(8) 0.0488 1.0000 Uani . . . . . .
P59 P 0.72599(4) 0.84839(3) 0.26397(3) 0.0245 1.0000 Uani . . . . . .
C60 C 0.82549(15) 0.95124(14) 0.24334(12) 0.0289 1.0000 Uani . . . . . .
C61 C 0.94023(18) 0.91777(18) 0.28291(16) 0.0435 1.0000 Uani . . . . . .
C62 C 0.8485(2) 0.97321(19) 0.14777(14) 0.0449 1.0000 Uani . . . . . .
C63 C 0.77886(18) 1.04628(14) 0.27909(14) 0.0363 1.0000 Uani . . . . . .
C64 C 0.67713(18) 0.82483(15) 0.37687(12) 0.0335 1.0000 Uani . . . . . .
C65 C 0.5794(2) 0.89708(17) 0.39854(14) 0.0412 1.0000 Uani . . . . . .
C66 C 0.6415(2) 0.71731(17) 0.39368(17) 0.0515 1.0000 Uani . . . . . .
C67 C 0.7758(2) 0.83485(19) 0.43550(14) 0.0476 1.0000 Uani . . . . . .
C68 C 0.61020(18) 0.85213(16) 0.18601(13) 0.0368 1.0000 Uani . . . . . .
C69 C 0.6613(2) 0.8242(2) 0.10046(16) 0.0590 1.0000 Uani . . . . . .
C70 C 0.55034(18) 0.95485(17) 0.17449(14) 0.0394 1.0000 Uani . . . . . .
C71 C 0.5219(2) 0.77614(19) 0.21492(19) 0.0556 1.0000 Uani . . . . . .
C72 C 0.94162(18) 0.08891(15) 0.47843(13) 0.0363 1.0000 Uani . . . . . .
C73 C 0.89703(19) 0.02104(16) 0.53965(13) 0.0380 1.0000 Uani . . . . . .
C74 C 0.95612(19) -0.06805(17) 0.56083(14) 0.0410 1.0000 Uani . . . . . .
C75 C 0.8981(2) 0.57244(16) 0.29408(16) 0.0464 1.0000 Uani . . . . . .
C76 C 0.8672(2) 0.58918(16) 0.21040(16) 0.0435 1.0000 Uani . . . . . .
C77 C 0.93447(18) 0.64321(15) 0.15211(13) 0.0360 1.0000 Uani . . . . . .
C78 C 1.03297(18) 0.68038(16) 0.17807(13) 0.0357 1.0000 Uani . . . . . .
C79 C 1.06423(19) 0.66348(17) 0.26223(14) 0.0404 1.0000 Uani . . . . . .
C80 C 0.9969(2) 0.60954(17) 0.32033(14) 0.0437 1.0000 Uani . . . . . .
H21 H 0.3082 0.5145 0.2785 0.0264 1.0000 Uiso R . . . . .
H41 H 0.5315 0.4731 0.0779 0.0262 1.0000 Uiso R . . . . .
H51 H 0.4231 0.6369 0.0441 0.0301 1.0000 Uiso R . . . . .
H61 H 0.2813 0.6602 0.1664 0.0300 1.0000 Uiso R . . . . .
H111 H 0.0925 0.4453 0.1713 0.0254 1.0000 Uiso R . . . . .
H121 H 0.1112 0.5437 0.0257 0.0307 1.0000 Uiso R . . . . .
H131 H 0.2760 0.4630 -0.0557 0.0308 1.0000 Uiso R . . . . .
H141 H 0.3534 0.3133 0.0387 0.0262 1.0000 Uiso R . . . . .
H611 H 0.9936 0.9678 0.2642 0.0647 1.0000 Uiso R . . . . .
H612 H 0.9362 0.9092 0.3456 0.0646 1.0000 Uiso R . . . . .
H613 H 0.9651 0.8565 0.2620 0.0649 1.0000 Uiso R . . . . .
H623 H 0.9030 1.0233 0.1383 0.0667 1.0000 Uiso R . . . . .
H622 H 0.7813 0.9949 0.1168 0.0661 1.0000 Uiso R . . . . .
H621 H 0.8797 0.9155 0.1235 0.0667 1.0000 Uiso R . . . . .
H631 H 0.8314 1.0972 0.2643 0.0536 1.0000 Uiso R . . . . .
H632 H 0.7691 1.0381 0.3405 0.0533 1.0000 Uiso R . . . . .
H633 H 0.7060 1.0673 0.2551 0.0534 1.0000 Uiso R . . . . .
H653 H 0.5613 0.8856 0.4595 0.0610 1.0000 Uiso R . . . . .
H652 H 0.5999 0.9646 0.3858 0.0613 1.0000 Uiso R . . . . .
H651 H 0.5116 0.8899 0.3673 0.0613 1.0000 Uiso R . . . . .
H661 H 0.6303 0.7010 0.4540 0.0772 1.0000 Uiso R . . . . .
H663 H 0.6991 0.6718 0.3746 0.0763 1.0000 Uiso R . . . . .
H662 H 0.5735 0.7067 0.3641 0.0770 1.0000 Uiso R . . . . .
H673 H 0.7529 0.8159 0.4937 0.0706 1.0000 Uiso R . . . . .
H672 H 0.8006 0.9034 0.4305 0.0703 1.0000 Uiso R . . . . .
H671 H 0.8399 0.7911 0.4217 0.0705 1.0000 Uiso R . . . . .
H691 H 0.5986 0.8181 0.0641 0.0883 1.0000 Uiso R . . . . .
H692 H 0.7108 0.8735 0.0734 0.0889 1.0000 Uiso R . . . . .
H693 H 0.7033 0.7614 0.1083 0.0887 1.0000 Uiso R . . . . .
H703 H 0.4893 0.9534 0.1354 0.0590 1.0000 Uiso R . . . . .
H702 H 0.6026 1.0028 0.1507 0.0579 1.0000 Uiso R . . . . .
H701 H 0.5208 0.9742 0.2283 0.0575 1.0000 Uiso R . . . . .
H711 H 0.4668 0.7792 0.1703 0.0827 1.0000 Uiso R . . . . .
H712 H 0.4837 0.7907 0.2675 0.0829 1.0000 Uiso R . . . . .
H713 H 0.5578 0.7102 0.2218 0.0821 1.0000 Uiso R . . . . .
H721 H 0.9016 0.1511 0.4634 0.0438 1.0000 Uiso R . . . . .
H731 H 0.8265 0.0352 0.5658 0.0463 1.0000 Uiso R . . . . .
H741 H 0.9271 -0.1141 0.6025 0.0484 1.0000 Uiso R . . . . .
H751 H 0.8522 0.5365 0.3325 0.0570 1.0000 Uiso R . . . . .
H761 H 0.8013 0.5643 0.1929 0.0524 1.0000 Uiso R . . . . .
H771 H 0.9152 0.6538 0.0955 0.0441 1.0000 Uiso R . . . . .
H781 H 1.0784 0.7160 0.1381 0.0435 1.0000 Uiso R . . . . .
H791 H 1.1305 0.6869 0.2795 0.0498 1.0000 Uiso R . . . . .
H801 H 1.0180 0.5975 0.3783 0.0523 1.0000 Uiso R . . . . .
H81 H 0.384(2) 0.2305(18) 0.2793(15) 0.028(6) 1.0000 Uiso . . . . . .
H591 H 0.788(2) 0.7742(17) 0.2517(14) 0.033(6) 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.65(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 . 2.0346(16) yes
Fe1 . C3 . 2.0327(16) yes
Fe1 . C4 . 2.0353(16) yes
Fe1 . C5 . 2.0572(17) yes
Fe1 . C6 . 2.0534(17) yes
Fe1 . C10 . 2.0347(16) yes
Fe1 . C11 . 2.0447(16) yes
Fe1 . C12 . 2.0682(17) yes
Fe1 . C13 . 2.0485(17) yes
Fe1 . C14 . 2.0250(16) yes
C2 . C3 . 1.440(2) yes
C2 . C6 . 1.425(2) yes
C2 . H21 . 0.961 no
C3 . C4 . 1.441(2) yes
C3 . B7 . 1.596(2) yes
C4 . C5 . 1.421(2) yes
C4 . H41 . 0.972 no
C5 . C6 . 1.423(3) yes
C5 . H51 . 0.977 no
C6 . H61 . 0.962 no
B7 . O8 . 1.569(2) yes
B7 . C37 . 1.660(2) yes
B7 . C48 . 1.665(2) yes
O8 . B9 . 1.563(2) yes
O8 . H81 . 0.80(2) no
B9 . C10 . 1.593(2) yes
B9 . C15 . 1.652(2) yes
B9 . C26 . 1.663(2) yes
C10 . C11 . 1.438(2) yes
C10 . C14 . 1.439(2) yes
C11 . C12 . 1.425(2) yes
C11 . H111 . 0.972 no
C12 . C13 . 1.423(3) yes
C12 . H121 . 0.971 no
C13 . C14 . 1.429(2) yes
C13 . H131 . 0.970 no
C14 . H141 . 0.958 no
C15 . C16 . 1.397(2) yes
C15 . C23 . 1.386(2) yes
C16 . F17 . 1.3498(19) yes
C16 . C18 . 1.379(2) yes
C18 . F19 . 1.346(2) yes
C18 . C20 . 1.381(3) yes
C20 . F21 . 1.342(2) yes
C20 . C22 . 1.375(3) yes
C22 . C23 . 1.386(2) yes
C22 . F25 . 1.346(2) yes
C23 . F24 . 1.352(2) yes
C26 . C27 . 1.388(2) yes
C26 . C34 . 1.391(2) yes
C27 . F28 . 1.366(2) yes
C27 . C29 . 1.384(2) yes
C29 . F30 . 1.345(2) yes
C29 . C31 . 1.372(3) yes
C31 . F32 . 1.338(2) yes
C31 . C33 . 1.377(3) yes
C33 . C34 . 1.388(2) yes
C33 . F36 . 1.343(2) yes
C34 . F35 . 1.344(2) yes
C37 . C38 . 1.386(2) yes
C37 . C45 . 1.396(2) yes
C38 . F39 . 1.356(2) yes
C38 . C40 . 1.388(2) yes
C40 . F41 . 1.348(2) yes
C40 . C42 . 1.381(3) yes
C42 . F43 . 1.341(2) yes
C42 . C44 . 1.377(3) yes
C44 . C45 . 1.380(2) yes
C44 . F47 . 1.338(2) yes
C45 . F46 . 1.352(2) yes
C48 . C49 . 1.386(2) yes
C48 . C56 . 1.391(2) yes
C49 . F50 . 1.366(2) yes
C49 . C51 . 1.383(2) yes
C51 . F52 . 1.349(2) yes
C51 . C53 . 1.372(3) yes
C53 . F54 . 1.339(2) yes
C53 . C55 . 1.377(3) yes
C55 . C56 . 1.385(2) yes
C55 . F58 . 1.344(2) yes
C56 . F57 . 1.343(2) yes
P59 . C60 . 1.8750(19) yes
P59 . C64 . 1.869(2) yes
P59 . C68 . 1.863(2) yes
P59 . H591 . 1.25(2) no
C60 . C61 . 1.538(3) yes
C60 . C62 . 1.535(3) yes
C60 . C63 . 1.539(3) yes
C61 . H611 . 0.972 no
C61 . H612 . 0.989 no
C61 . H613 . 0.960 no
C62 . H623 . 0.961 no
C62 . H622 . 0.963 no
C62 . H621 . 0.964 no
C63 . H631 . 0.963 no
C63 . H632 . 0.973 no
C63 . H633 . 0.969 no
C64 . C65 . 1.536(3) yes
C64 . C66 . 1.543(3) yes
C64 . C67 . 1.530(3) yes
C65 . H653 . 0.983 no
C65 . H652 . 0.965 no
C65 . H651 . 0.966 no
C66 . H661 . 0.967 no
C66 . H663 . 0.963 no
C66 . H662 . 0.965 no
C67 . H673 . 0.968 no
C67 . H672 . 0.990 no
C67 . H671 . 0.975 no
C68 . C69 . 1.546(3) yes
C68 . C70 . 1.534(3) yes
C68 . C71 . 1.537(3) yes
C69 . H691 . 0.962 no
C69 . H692 . 0.975 no
C69 . H693 . 0.967 no
C70 . H703 . 0.965 no
C70 . H702 . 0.965 no
C70 . H701 . 0.970 no
C71 . H711 . 0.971 no
C71 . H712 . 0.972 no
C71 . H713 . 0.972 no
C72 . C74 2_756 1.376(3) yes
C72 . C73 . 1.386(3) yes
C72 . H721 . 0.962 no
C73 . C74 . 1.387(3) yes
C73 . H731 . 0.942 no
C74 . H741 . 0.935 no
C75 . C76 . 1.379(4) yes
C75 . C80 . 1.385(4) yes
C75 . H751 . 0.925 no
C76 . C77 . 1.384(3) yes
C76 . H761 . 0.926 no
C77 . C78 . 1.382(3) yes
C77 . H771 . 0.928 no
C78 . C79 . 1.387(3) yes
C78 . H781 . 0.934 no
C79 . C80 . 1.382(3) yes
C79 . H791 . 0.919 no
C80 . H801 . 0.954 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 . 41.46(6) yes
C2 . Fe1 . C4 . 68.63(7) yes
C3 . Fe1 . C4 . 41.50(6) yes
C2 . Fe1 . C5 . 68.57(7) yes
C3 . Fe1 . C5 . 69.76(7) yes
C4 . Fe1 . C5 . 40.64(7) yes
C2 . Fe1 . C6 . 40.81(7) yes
C3 . Fe1 . C6 . 69.71(7) yes
C4 . Fe1 . C6 . 68.32(7) yes
C5 . Fe1 . C6 . 40.52(7) yes
C2 . Fe1 . C10 . 110.11(6) yes
C3 . Fe1 . C10 . 101.51(6) yes
C4 . Fe1 . C10 . 128.01(7) yes
C5 . Fe1 . C10 . 168.63(7) yes
C6 . Fe1 . C10 . 144.61(7) yes
C2 . Fe1 . C11 . 107.80(7) yes
C3 . Fe1 . C11 . 128.34(6) yes
C4 . Fe1 . C11 . 168.00(6) yes
C5 . Fe1 . C11 . 150.04(7) yes
C6 . Fe1 . C11 . 117.05(7) yes
C2 . Fe1 . C12 . 134.17(7) yes
C3 . Fe1 . C12 . 168.87(7) yes
C4 . Fe1 . C12 . 149.45(7) yes
C5 . Fe1 . C12 . 120.02(7) yes
C6 . Fe1 . C12 . 113.59(7) yes
C2 . Fe1 . C13 . 174.55(7) yes
C3 . Fe1 . C13 . 143.94(7) yes
C4 . Fe1 . C13 . 115.93(7) yes
C5 . Fe1 . C13 . 112.61(7) yes
C6 . Fe1 . C13 . 136.76(7) yes
C2 . Fe1 . C14 . 142.10(7) yes
C3 . Fe1 . C14 . 109.43(7) yes
C4 . Fe1 . C14 . 106.70(7) yes
C5 . Fe1 . C14 . 133.16(7) yes
C6 . Fe1 . C14 . 173.68(7) yes
C10 . Fe1 . C11 . 41.29(6) yes
C10 . Fe1 . C12 . 69.46(6) yes
C11 . Fe1 . C12 . 40.53(6) yes
C10 . Fe1 . C13 . 69.84(6) yes
C11 . Fe1 . C13 . 68.37(7) yes
C12 . Fe1 . C13 . 40.44(7) yes
C10 . Fe1 . C14 . 41.51(6) yes
C11 . Fe1 . C14 . 68.62(7) yes
C12 . Fe1 . C14 . 68.52(7) yes
C13 . Fe1 . C14 . 41.06(7) yes
Fe1 . C2 . C3 . 69.20(9) yes
Fe1 . C2 . C6 . 70.31(9) yes
C3 . C2 . C6 . 109.18(14) yes
Fe1 . C2 . H21 . 127.2 no
C3 . C2 . H21 . 125.9 no
C6 . C2 . H21 . 124.9 no
C2 . C3 . Fe1 . 69.34(9) yes
C2 . C3 . C4 . 105.58(14) yes
Fe1 . C3 . C4 . 69.35(9) yes
C2 . C3 . B7 . 129.74(14) yes
Fe1 . C3 . B7 . 121.73(11) yes
C4 . C3 . B7 . 124.47(14) yes
C3 . C4 . Fe1 . 69.16(9) yes
C3 . C4 . C5 . 109.59(15) yes
Fe1 . C4 . C5 . 70.50(10) yes
C3 . C4 . H41 . 126.5 no
Fe1 . C4 . H41 . 124.7 no
C5 . C4 . H41 . 123.8 no
C4 . C5 . Fe1 . 68.85(9) yes
C4 . C5 . C6 . 107.61(14) yes
Fe1 . C5 . C6 . 69.60(10) yes
C4 . C5 . H51 . 126.0 no
Fe1 . C5 . H51 . 125.9 no
C6 . C5 . H51 . 126.4 no
C2 . C6 . C5 . 108.02(15) yes
C2 . C6 . Fe1 . 68.88(9) yes
C5 . C6 . Fe1 . 69.88(10) yes
C2 . C6 . H61 . 126.1 no
C5 . C6 . H61 . 125.7 no
Fe1 . C6 . H61 . 123.5 no
C3 . B7 . O8 . 111.46(13) yes
C3 . B7 . C37 . 109.08(13) yes
O8 . B7 . C37 . 109.26(13) yes
C3 . B7 . C48 . 116.23(13) yes
O8 . B7 . C48 . 104.74(12) yes
C37 . B7 . C48 . 105.75(13) yes
B7 . O8 . B9 . 139.93(12) yes
B7 . O8 . H81 . 112.0(17) no
B9 . O8 . H81 . 107.9(17) no
O8 . B9 . C10 . 110.48(13) yes
O8 . B9 . C15 . 109.88(12) yes
C10 . B9 . C15 . 109.39(13) yes
O8 . B9 . C26 . 104.76(12) yes
C10 . B9 . C26 . 114.73(13) yes
C15 . B9 . C26 . 107.44(13) yes
B9 . C10 . Fe1 . 122.79(11) yes
B9 . C10 . C11 . 125.75(14) yes
Fe1 . C10 . C11 . 69.73(9) yes
B9 . C10 . C14 . 128.36(14) yes
Fe1 . C10 . C14 . 68.88(9) yes
C11 . C10 . C14 . 105.76(14) yes
C10 . C11 . Fe1 . 68.98(9) yes
C10 . C11 . C12 . 109.47(15) yes
Fe1 . C11 . C12 . 70.62(9) yes
C10 . C11 . H111 . 124.7 no
Fe1 . C11 . H111 . 124.0 no
C12 . C11 . H111 . 125.7 no
C11 . C12 . Fe1 . 68.85(9) yes
C11 . C12 . C13 . 107.73(15) yes
Fe1 . C12 . C13 . 69.04(10) yes
C11 . C12 . H121 . 125.9 no
Fe1 . C12 . H121 . 128.4 no
C13 . C12 . H121 . 126.4 no
C12 . C13 . Fe1 . 70.52(9) yes
C12 . C13 . C14 . 107.82(14) yes
Fe1 . C13 . C14 . 68.59(9) yes
C12 . C13 . H131 . 126.2 no
Fe1 . C13 . H131 . 125.7 no
C14 . C13 . H131 . 125.9 no
C10 . C14 . C13 . 109.21(15) yes
C10 . C14 . Fe1 . 69.61(9) yes
C13 . C14 . Fe1 . 70.35(9) yes
C10 . C14 . H141 . 125.3 no
C13 . C14 . H141 . 125.3 no
Fe1 . C14 . H141 . 122.9 no
B9 . C15 . C16 . 119.14(14) yes
B9 . C15 . C23 . 127.14(14) yes
C16 . C15 . C23 . 113.60(15) yes
C15 . C16 . F17 . 119.64(14) yes
C15 . C16 . C18 . 124.20(16) yes
F17 . C16 . C18 . 116.15(15) yes
C16 . C18 . F19 . 120.95(16) yes
C16 . C18 . C20 . 119.48(16) yes
F19 . C18 . C20 . 119.57(15) yes
C18 . C20 . F21 . 120.31(17) yes
C18 . C20 . C22 . 118.94(16) yes
F21 . C20 . C22 . 120.76(17) yes
C20 . C22 . C23 . 119.72(16) yes
C20 . C22 . F25 . 119.70(16) yes
C23 . C22 . F25 . 120.57(16) yes
C22 . C23 . C15 . 124.04(16) yes
C22 . C23 . F24 . 115.00(15) yes
C15 . C23 . F24 . 120.96(15) yes
B9 . C26 . C27 . 121.03(14) yes
B9 . C26 . C34 . 125.82(14) yes
C27 . C26 . C34 . 113.11(15) yes
C26 . C27 . F28 . 119.21(15) yes
C26 . C27 . C29 . 125.19(16) yes
F28 . C27 . C29 . 115.60(15) yes
C27 . C29 . F30 . 121.04(17) yes
C27 . C29 . C31 . 118.96(16) yes
F30 . C29 . C31 . 120.00(16) yes
C29 . C31 . F32 . 120.45(18) yes
C29 . C31 . C33 . 118.97(16) yes
F32 . C31 . C33 . 120.58(18) yes
C31 . C33 . C34 . 120.02(17) yes
C31 . C33 . F36 . 119.48(16) yes
C34 . C33 . F36 . 120.47(17) yes
C26 . C34 . C33 . 123.71(16) yes
C26 . C34 . F35 . 121.31(15) yes
C33 . C34 . F35 . 114.97(15) yes
B7 . C37 . C38 . 128.88(15) yes
B7 . C37 . C45 . 117.81(15) yes
C38 . C37 . C45 . 113.25(15) yes
C37 . C38 . F39 . 120.91(15) yes
C37 . C38 . C40 . 124.04(17) yes
F39 . C38 . C40 . 115.05(15) yes
C38 . C40 . F41 . 120.64(17) yes
C38 . C40 . C42 . 119.74(17) yes
F41 . C40 . C42 . 119.62(16) yes
C40 . C42 . F43 . 120.30(18) yes
C40 . C42 . C44 . 118.95(16) yes
F43 . C42 . C44 . 120.74(18) yes
C42 . C44 . C45 . 119.13(17) yes
C42 . C44 . F47 . 120.38(16) yes
C45 . C44 . F47 . 120.49(18) yes
C37 . C45 . C44 . 124.87(17) yes
C37 . C45 . F46 . 119.07(15) yes
C44 . C45 . F46 . 116.04(16) yes
B7 . C48 . C49 . 120.09(15) yes
B7 . C48 . C56 . 126.52(15) yes
C49 . C48 . C56 . 113.15(15) yes
C48 . C49 . F50 . 119.09(15) yes
C48 . C49 . C51 . 125.10(17) yes
F50 . C49 . C51 . 115.81(15) yes
C49 . C51 . F52 . 120.49(17) yes
C49 . C51 . C53 . 119.07(17) yes
F52 . C51 . C53 . 120.43(16) yes
C51 . C53 . F54 . 120.41(18) yes
C51 . C53 . C55 . 118.89(16) yes
F54 . C53 . C55 . 120.70(19) yes
C53 . C55 . C56 . 119.96(18) yes
C53 . C55 . F58 . 119.60(17) yes
C56 . C55 . F58 . 120.43(18) yes
C48 . C56 . C55 . 123.82(17) yes
C48 . C56 . F57 . 121.08(15) yes
C55 . C56 . F57 . 115.08(16) yes
C60 . P59 . C64 . 114.52(9) yes
C60 . P59 . C68 . 114.18(9) yes
C64 . P59 . C68 . 113.94(10) yes
C60 . P59 . H591 . 102.5(11) no
C64 . P59 . H591 . 104.1(10) no
C68 . P59 . H591 . 105.9(10) no
P59 . C60 . C61 . 108.81(14) yes
P59 . C60 . C62 . 110.39(15) yes
C61 . C60 . C62 . 106.30(17) yes
P59 . C60 . C63 . 112.06(13) yes
C61 . C60 . C63 . 110.18(17) yes
C62 . C60 . C63 . 108.94(17) yes
C60 . C61 . H611 . 107.4 no
C60 . C61 . H612 . 112.6 no
H611 . C61 . H612 . 109.6 no
C60 . C61 . H613 . 108.3 no
H611 . C61 . H613 . 109.3 no
H612 . C61 . H613 . 109.5 no
C60 . C62 . H623 . 109.5 no
C60 . C62 . H622 . 112.9 no
H623 . C62 . H622 . 108.8 no
C60 . C62 . H621 . 111.1 no
H623 . C62 . H621 . 107.5 no
H622 . C62 . H621 . 106.9 no
C60 . C63 . H631 . 108.4 no
C60 . C63 . H632 . 112.4 no
H631 . C63 . H632 . 108.6 no
C60 . C63 . H633 . 110.7 no
H631 . C63 . H633 . 109.0 no
H632 . C63 . H633 . 107.7 no
P59 . C64 . C65 . 111.77(14) yes
P59 . C64 . C66 . 109.15(15) yes
C65 . C64 . C66 . 110.74(18) yes
P59 . C64 . C67 . 109.56(15) yes
C65 . C64 . C67 . 108.99(18) yes
C66 . C64 . C67 . 106.49(19) yes
C64 . C65 . H653 . 108.6 no
C64 . C65 . H652 . 111.2 no
H653 . C65 . H652 . 108.7 no
C64 . C65 . H651 . 113.0 no
H653 . C65 . H651 . 108.6 no
H652 . C65 . H651 . 106.5 no
C64 . C66 . H661 . 109.3 no
C64 . C66 . H663 . 111.4 no
H661 . C66 . H663 . 107.5 no
C64 . C66 . H662 . 111.8 no
H661 . C66 . H662 . 110.2 no
H663 . C66 . H662 . 106.5 no
C64 . C67 . H673 . 109.7 no
C64 . C67 . H672 . 111.0 no
H673 . C67 . H672 . 109.2 no
C64 . C67 . H671 . 110.5 no
H673 . C67 . H671 . 107.6 no
H672 . C67 . H671 . 108.8 no
P59 . C68 . C69 . 108.78(15) yes
P59 . C68 . C70 . 110.92(14) yes
C69 . C68 . C70 . 110.3(2) yes
P59 . C68 . C71 . 111.00(16) yes
C69 . C68 . C71 . 107.1(2) yes
C70 . C68 . C71 . 108.67(19) yes
C68 . C69 . H691 . 106.7 no
C68 . C69 . H692 . 112.9 no
H691 . C69 . H692 . 109.1 no
C68 . C69 . H693 . 110.4 no
H691 . C69 . H693 . 108.8 no
H692 . C69 . H693 . 108.9 no
C68 . C70 . H703 . 108.7 no
C68 . C70 . H702 . 110.1 no
H703 . C70 . H702 . 108.3 no
C68 . C70 . H701 . 110.9 no
H703 . C70 . H701 . 109.9 no
H702 . C70 . H701 . 109.0 no
C68 . C71 . H711 . 106.8 no
C68 . C71 . H712 . 111.8 no
H711 . C71 . H712 . 109.2 no
C68 . C71 . H713 . 110.1 no
H711 . C71 . H713 . 108.9 no
H712 . C71 . H713 . 109.9 no
C74 2_756 C72 . C73 . 120.2(2) yes
C74 2_756 C72 . H721 . 119.6 no
C73 . C72 . H721 . 120.3 no
C72 . C73 . C74 . 119.5(2) yes
C72 . C73 . H731 . 120.0 no
C74 . C73 . H731 . 120.5 no
C73 . C74 . C72 2_756 120.3(2) yes
C73 . C74 . H741 . 120.2 no
C72 2_756 C74 . H741 . 119.5 no
C76 . C75 . C80 . 120.2(2) yes
C76 . C75 . H751 . 119.4 no
C80 . C75 . H751 . 120.4 no
C75 . C76 . C77 . 120.3(2) yes
C75 . C76 . H761 . 120.2 no
C77 . C76 . H761 . 119.6 no
C76 . C77 . C78 . 119.7(2) yes
C76 . C77 . H771 . 120.9 no
C78 . C77 . H771 . 119.4 no
C77 . C78 . C79 . 120.1(2) yes
C77 . C78 . H781 . 119.1 no
C79 . C78 . H781 . 120.8 no
C78 . C79 . C80 . 120.1(2) yes
C78 . C79 . H791 . 120.3 no
C80 . C79 . H791 . 119.6 no
C75 . C80 . C79 . 119.7(2) yes
C75 . C80 . H801 . 119.8 no
C79 . C80 . H801 . 120.5 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
C61 . H612 . C67 . 125.95 0.989 2.534 3.216(3) yes
C66 . H662 . C71 . 127.05 0.965 2.535 3.210(3) yes
C69 . H692 . C62 . 126.42 0.975 2.558 3.233(3) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 30/10/13 at 11:05:52
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT H   (  81,X'S,U[ISO]) H   ( 591,X'S,U[ISO]) 
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) 
REM RIDE O   (   8,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
REM RIDE P   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) H   ( 612,X'S) H   ( 613,X'S) 
RIDE C   (  62,X'S) H   ( 623,X'S) H   ( 622,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) H   ( 633,X'S) 
RIDE C   (  65,X'S) H   ( 653,X'S) H   ( 652,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 663,X'S) H   ( 662,X'S) 
RIDE C   (  67,X'S) H   ( 673,X'S) H   ( 672,X'S) H   ( 671,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) H   ( 693,X'S) 
RIDE C   (  70,X'S) H   ( 703,X'S) H   ( 702,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) H   ( 713,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 30/10/13 at 11:05:52
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
