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

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

data_c:\users\sscott\desktop\cu(bip~1\sos130\sos130
_database_code_depnum_ccdc_archive 'CCDC 1046336'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H39 Cu F12 N5 P2'
_chemical_formula_weight         979.27

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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

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

_cell_length_a                   12.70025(10)
_cell_length_b                   21.30927(15)
_cell_length_c                   15.21998(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 93.2975(6)
_cell_angle_gamma                90.0
_cell_volume                     4112.21(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    25603
_cell_measurement_theta_min      4.0410
_cell_measurement_theta_max      76.7390

_exptl_crystal_description       irregular
_exptl_crystal_colour            'light blue'
_exptl_crystal_size_max          0.5591
_exptl_crystal_size_mid          0.3735
_exptl_crystal_size_min          0.3089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1996
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34019
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         76.90
_reflns_number_total             8565
_reflns_number_gt                8230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0669P)²+6.5148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8565
_refine_ls_number_parameters     574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79903(2) 0.174724(13) 0.317956(18) 0.01133(9) Uani 1 1 d . . .
P1 P 0.26049(4) 0.20313(3) 0.28138(4) 0.01914(13) Uani 1 1 d . . .
P2 P 0.73033(5) 0.01087(3) 0.95985(4) 0.02484(14) Uani 1 1 d . . .
F1 F 0.14729(11) 0.20201(8) 0.22754(9) 0.0313(3) Uani 1 1 d . . .
F2 F 0.30739(13) 0.24442(9) 0.20537(11) 0.0424(4) Uani 1 1 d . . .
F3 F 0.29348(16) 0.14182(9) 0.23276(15) 0.0570(6) Uani 1 1 d . . .
F4 F 0.21325(19) 0.16458(13) 0.35843(13) 0.0705(8) Uani 1 1 d . . .
F5 F 0.22810(14) 0.26661(9) 0.32906(13) 0.0497(5) Uani 1 1 d . . .
F6 F 0.37315(11) 0.20569(7) 0.33568(9) 0.0288(3) Uani 1 1 d . . .
F7 F 0.76696(17) -0.05849(9) 0.93481(15) 0.0616(6) Uani 1 1 d . . .
F8 F 0.69499(14) 0.07938(8) 0.98903(17) 0.0557(6) Uani 1 1 d . . .
F10 F 0.7092(3) 0.02441(18) 0.85880(16) 0.1089(12) Uani 1 1 d . . .
F11 F 0.84814(16) 0.03221(11) 0.9519(2) 0.0816(9) Uani 1 1 d . . .
F12 F 0.7521(3) -0.00510(15) 1.05935(13) 0.1016(12) Uani 1 1 d . . .
F13 F 0.61351(17) -0.01275(11) 0.9658(2) 0.0779(8) Uani 1 1 d . . .
N1 N 0.83679(13) 0.19282(8) 0.18739(11) 0.0119(3) Uani 1 1 d . . .
N2 N 0.91527(13) 0.10804(7) 0.29840(11) 0.0116(3) Uani 1 1 d . . .
N3 N 0.88328(13) 0.24529(8) 0.37795(11) 0.0137(3) Uani 1 1 d . . .
N4 N 0.70220(13) 0.19921(8) 0.40530(11) 0.0128(3) Uani 1 1 d . . .
N5 N 0.67667(13) 0.11503(8) 0.28676(11) 0.0138(3) Uani 1 1 d . . .
C1 C 0.87911(17) 0.35459(10) 0.19012(15) 0.0189(4) Uani 1 1 d . . .
H1A H 0.8748 0.3669 0.1280 0.028 Uiso 1 1 calc R . .
H1B H 0.9273 0.3189 0.1985 0.028 Uiso 1 1 calc R . .
H1C H 0.9054 0.3900 0.2262 0.028 Uiso 1 1 calc R . .
C2 C 0.77070(16) 0.33601(10) 0.21737(13) 0.0146(4) Uani 1 1 d . . .
C3 C 0.71725(17) 0.37394(9) 0.27437(13) 0.0161(4) Uani 1 1 d . . .
H3 H 0.7508 0.4106 0.2978 0.019 Uiso 1 1 calc R . .
C4 C 0.5610(2) 0.39921(11) 0.36325(16) 0.0252(5) Uani 1 1 d . . .
H4A H 0.4846 0.3928 0.3557 0.038 Uiso 1 1 calc R . .
H4B H 0.5774 0.4435 0.3534 0.038 Uiso 1 1 calc R . .
H4C H 0.5856 0.3873 0.4231 0.038 Uiso 1 1 calc R . .
C5 C 0.61537(17) 0.35933(10) 0.29797(13) 0.0168(4) Uani 1 1 d . . .
C6 C 0.56593(16) 0.30702(10) 0.25979(14) 0.0163(4) Uani 1 1 d . . .
H6 H 0.4956 0.2977 0.2734 0.020 Uiso 1 1 calc R . .
C7 C 0.55534(17) 0.21470(10) 0.15784(15) 0.0190(4) Uani 1 1 d . . .
H7A H 0.5188 0.1909 0.2021 0.028 Uiso 1 1 calc R . .
H7B H 0.6039 0.1869 0.1287 0.028 Uiso 1 1 calc R . .
H7C H 0.5035 0.2318 0.1141 0.028 Uiso 1 1 calc R . .
C8 C 0.61660(16) 0.26770(9) 0.20197(13) 0.0141(4) Uani 1 1 d . . .
C9 C 0.72123(16) 0.28128(9) 0.18380(12) 0.0129(4) Uani 1 1 d . . .
C10 C 0.78487(15) 0.23509(9) 0.13495(13) 0.0128(4) Uani 1 1 d . . .
C11 C 0.79357(17) 0.23431(10) 0.04406(13) 0.0166(4) Uani 1 1 d . . .
H11 H 0.7571 0.2642 0.0074 0.020 Uiso 1 1 calc R . .
C12 C 0.85663(17) 0.18895(10) 0.00816(13) 0.0177(4) Uani 1 1 d . . .
H12 H 0.8616 0.1867 -0.0538 0.021 Uiso 1 1 calc R . .
C13 C 0.91249(16) 0.14687(10) 0.06247(13) 0.0153(4) Uani 1 1 d . . .
H13 H 0.9576 0.1165 0.0386 0.018 Uiso 1 1 calc R . .
C14 C 0.90100(15) 0.15009(9) 0.15256(13) 0.0123(4) Uani 1 1 d . . .
C15 C 0.95348(15) 0.10633(9) 0.21749(13) 0.0128(4) Uani 1 1 d . . .
C16 C 1.03503(17) 0.06596(10) 0.19817(14) 0.0181(4) Uani 1 1 d . . .
H16 H 1.0617 0.0651 0.1411 0.022 Uiso 1 1 calc R . .
C17 C 1.07639(18) 0.02700(11) 0.26453(16) 0.0224(5) Uani 1 1 d . . .
H17 H 1.1335 -0.0002 0.2536 0.027 Uiso 1 1 calc R . .
C18 C 1.03478(18) 0.02758(10) 0.34679(15) 0.0197(4) Uani 1 1 d . . .
H18 H 1.0616 0.0002 0.3920 0.024 Uiso 1 1 calc R . .
C19 C 0.95319(16) 0.06887(9) 0.36207(13) 0.0133(4) Uani 1 1 d . . .
C20 C 0.89829(16) 0.07322(9) 0.44656(13) 0.0139(4) Uani 1 1 d . . .
C21 C 1.03970(18) 0.14777(11) 0.50855(15) 0.0224(4) Uani 1 1 d . . .
H21A H 1.0283 0.1929 0.4995 0.034 Uiso 1 1 calc R . .
H21B H 1.0775 0.1306 0.4596 0.034 Uiso 1 1 calc R . .
H21C H 1.0816 0.1410 0.5639 0.034 Uiso 1 1 calc R . .
C22 C 0.93481(17) 0.11525(9) 0.51275(13) 0.0159(4) Uani 1 1 d . . .
C23 C 0.87317(18) 0.12511(10) 0.58447(14) 0.0189(4) Uani 1 1 d . . .
H23 H 0.8968 0.1542 0.6287 0.023 Uiso 1 1 calc R . .
C24 C 0.7123(2) 0.10577(12) 0.67086(16) 0.0287(5) Uani 1 1 d . . .
H24A H 0.7514 0.0926 0.7252 0.043 Uiso 1 1 calc R . .
H24B H 0.6466 0.0818 0.6636 0.043 Uiso 1 1 calc R . .
H24C H 0.6960 0.1506 0.6742 0.043 Uiso 1 1 calc R . .
C25 C 0.77855(18) 0.09385(10) 0.59334(14) 0.0194(4) Uani 1 1 d . . .
C26 C 0.74720(17) 0.04963(10) 0.52946(15) 0.0194(4) Uani 1 1 d . . .
H26 H 0.6843 0.0264 0.5360 0.023 Uiso 1 1 calc R . .
C27 C 0.77005(19) -0.01182(10) 0.39139(16) 0.0229(5) Uani 1 1 d . . .
H27A H 0.7938 -0.0529 0.4138 0.034 Uiso 1 1 calc R . .
H27B H 0.8001 -0.0039 0.3346 0.034 Uiso 1 1 calc R . .
H27C H 0.6929 -0.0115 0.3838 0.034 Uiso 1 1 calc R . .
C28 C 0.80592(17) 0.03861(10) 0.45599(14) 0.0166(4) Uani 1 1 d . . .
C29 C 0.97704(16) 0.26720(10) 0.35674(14) 0.0170(4) Uani 1 1 d . . .
H29 H 1.0146 0.2452 0.3141 0.020 Uiso 1 1 calc R . .
C30 C 1.02161(18) 0.32110(10) 0.39488(15) 0.0206(4) Uani 1 1 d . . .
H30 H 1.0885 0.3356 0.3787 0.025 Uiso 1 1 calc R . .
C31 C 0.96661(18) 0.35322(10) 0.45684(15) 0.0209(4) Uani 1 1 d . . .
H31 H 0.9942 0.3909 0.4822 0.025 Uiso 1 1 calc R . .
C32 C 0.87063(17) 0.32968(10) 0.48145(14) 0.0181(4) Uani 1 1 d . . .
H32 H 0.8327 0.3503 0.5250 0.022 Uiso 1 1 calc R . .
C33 C 0.83128(16) 0.27542(9) 0.44114(13) 0.0143(4) Uani 1 1 d . . .
C34 C 0.73020(16) 0.24601(9) 0.46065(13) 0.0138(4) Uani 1 1 d . . .
C35 C 0.66712(17) 0.26164(10) 0.52902(13) 0.0177(4) Uani 1 1 d . . .
H35 H 0.6861 0.2949 0.5684 0.021 Uiso 1 1 calc R . .
C36 C 0.57576(17) 0.22726(11) 0.53793(14) 0.0197(4) Uani 1 1 d . . .
H36 H 0.5324 0.2363 0.5851 0.024 Uiso 1 1 calc R . .
C37 C 0.54665(17) 0.17979(10) 0.47880(14) 0.0184(4) Uani 1 1 d . . .
H37 H 0.4832 0.1568 0.4842 0.022 Uiso 1 1 calc R . .
C38 C 0.61293(16) 0.16679(10) 0.41139(13) 0.0141(4) Uani 1 1 d . . .
C39 C 0.59573(16) 0.11954(10) 0.34083(13) 0.0150(4) Uani 1 1 d . . .
C40 C 0.50430(17) 0.08448(10) 0.32662(15) 0.0197(4) Uani 1 1 d . . .
H40 H 0.4492 0.0873 0.3661 0.024 Uiso 1 1 calc R . .
C41 C 0.49457(18) 0.04520(11) 0.25382(16) 0.0227(5) Uani 1 1 d . . .
H41 H 0.4317 0.0218 0.2419 0.027 Uiso 1 1 calc R . .
C42 C 0.57719(18) 0.04049(10) 0.19875(15) 0.0212(4) Uani 1 1 d . . .
H42 H 0.5722 0.0136 0.1489 0.025 Uiso 1 1 calc R . .
C43 C 0.66757(17) 0.07587(10) 0.21771(14) 0.0173(4) Uani 1 1 d . . .
H43 H 0.7248 0.0722 0.1805 0.021 Uiso 1 1 calc R . .


_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
Cu1 N4 1.9339(17) . ?
Cu1 N3 2.0316(17) . ?
Cu1 N5 2.0429(17) . ?
Cu1 N2 2.0828(16) . ?
Cu1 N1 2.1065(16) . ?
P1 F3 1.5702(17) . ?
P1 F4 1.5783(18) . ?
P1 F2 1.5958(16) . ?
P1 F5 1.6000(17) . ?
P1 F6 1.6116(14) . ?
P1 F1 1.6135(14) . ?
P2 F12 1.561(2) . ?
P2 F10 1.573(2) . ?
P2 F13 1.574(2) . ?
P2 F11 1.575(2) . ?
P2 F8 1.5977(19) . ?
P2 F7 1.6021(19) . ?
N1 C10 1.350(3) . ?
N1 C14 1.351(3) . ?
N2 C19 1.347(3) . ?
N2 C15 1.350(3) . ?
N3 C29 1.336(3) . ?
N3 C33 1.359(3) . ?
N4 C38 1.335(3) . ?
N4 C34 1.340(3) . ?
N5 C43 1.342(3) . ?
N5 C39 1.357(3) . ?
C1 C2 1.513(3) . ?
C2 C3 1.391(3) . ?
C2 C9 1.407(3) . ?
C3 C5 1.398(3) . ?
C4 C5 1.505(3) . ?
C5 C6 1.390(3) . ?
C6 C8 1.398(3) . ?
C7 C8 1.507(3) . ?
C8 C9 1.403(3) . ?
C9 C10 1.498(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.488(3) . ?
C15 C16 1.391(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.389(3) . ?
C19 C20 1.501(3) . ?
C20 C28 1.400(3) . ?
C20 C22 1.407(3) . ?
C21 C22 1.506(3) . ?
C22 C23 1.395(3) . ?
C23 C25 1.387(3) . ?
C24 C25 1.510(3) . ?
C25 C26 1.395(3) . ?
C26 C28 1.399(3) . ?
C27 C28 1.509(3) . ?
C29 C30 1.392(3) . ?
C30 C31 1.386(3) . ?
C31 C32 1.389(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.474(3) . ?
C34 C35 1.390(3) . ?
C35 C36 1.385(3) . ?
C36 C37 1.390(3) . ?
C37 C38 1.392(3) . ?
C38 C39 1.479(3) . ?
C39 C40 1.387(3) . ?
C40 C41 1.388(3) . ?
C41 C42 1.384(3) . ?
C42 C43 1.390(3) . ?

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
N4 Cu1 N3 80.25(7) . . ?
N4 Cu1 N5 79.78(7) . . ?
N3 Cu1 N5 159.93(7) . . ?
N4 Cu1 N2 140.03(7) . . ?
N3 Cu1 N2 102.11(7) . . ?
N5 Cu1 N2 94.47(7) . . ?
N4 Cu1 N1 141.94(7) . . ?
N3 Cu1 N1 98.39(7) . . ?
N5 Cu1 N1 96.09(7) . . ?
N2 Cu1 N1 77.78(6) . . ?
F3 P1 F4 92.31(15) . . ?
F3 P1 F2 89.79(12) . . ?
F4 P1 F2 177.90(14) . . ?
F3 P1 F5 178.59(14) . . ?
F4 P1 F5 89.11(14) . . ?
F2 P1 F5 88.80(12) . . ?
F3 P1 F6 90.96(9) . . ?
F4 P1 F6 90.04(10) . . ?
F2 P1 F6 89.75(8) . . ?
F5 P1 F6 89.00(8) . . ?
F3 P1 F1 90.14(9) . . ?
F4 P1 F1 90.23(10) . . ?
F2 P1 F1 89.93(8) . . ?
F5 P1 F1 89.89(9) . . ?
F6 P1 F1 178.85(9) . . ?
F12 P2 F10 177.94(18) . . ?
F12 P2 F13 89.41(19) . . ?
F10 P2 F13 90.36(18) . . ?
F12 P2 F11 91.21(19) . . ?
F10 P2 F11 88.94(19) . . ?
F13 P2 F11 177.85(13) . . ?
F12 P2 F8 88.08(13) . . ?
F10 P2 F8 93.97(18) . . ?
F13 P2 F8 89.74(11) . . ?
F11 P2 F8 92.34(10) . . ?
F12 P2 F7 89.54(13) . . ?
F10 P2 F7 88.41(18) . . ?
F13 P2 F7 90.36(12) . . ?
F11 P2 F7 87.59(11) . . ?
F8 P2 F7 177.62(13) . . ?
C10 N1 C14 120.20(17) . . ?
C10 N1 Cu1 123.36(13) . . ?
C14 N1 Cu1 114.97(13) . . ?
C19 N2 C15 120.48(17) . . ?
C19 N2 Cu1 123.16(13) . . ?
C15 N2 Cu1 116.35(13) . . ?
C29 N3 C33 118.82(18) . . ?
C29 N3 Cu1 127.15(14) . . ?
C33 N3 Cu1 113.77(14) . . ?
C38 N4 C34 122.48(17) . . ?
C38 N4 Cu1 118.95(14) . . ?
C34 N4 Cu1 118.47(14) . . ?
C43 N5 C39 119.02(18) . . ?
C43 N5 Cu1 126.83(14) . . ?
C39 N5 Cu1 114.05(14) . . ?
C3 C2 C9 118.98(19) . . ?
C3 C2 C1 120.21(19) . . ?
C9 C2 C1 120.78(18) . . ?
C2 C3 C5 121.54(19) . . ?
C6 C5 C3 118.27(19) . . ?
C6 C5 C4 121.0(2) . . ?
C3 C5 C4 120.7(2) . . ?
C5 C6 C8 122.03(19) . . ?
C6 C8 C9 118.41(19) . . ?
C6 C8 C7 119.01(18) . . ?
C9 C8 C7 122.49(19) . . ?
C8 C9 C2 120.51(18) . . ?
C8 C9 C10 120.43(18) . . ?
C2 C9 C10 118.85(18) . . ?
N1 C10 C11 120.98(18) . . ?
N1 C10 C9 113.83(17) . . ?
C11 C10 C9 125.18(18) . . ?
C12 C11 C10 118.66(19) . . ?
C13 C12 C11 120.19(19) . . ?
C12 C13 C14 118.51(19) . . ?
N1 C14 C13 121.39(18) . . ?
N1 C14 C15 114.78(17) . . ?
C13 C14 C15 123.79(18) . . ?
N2 C15 C16 121.39(19) . . ?
N2 C15 C14 114.71(17) . . ?
C16 C15 C14 123.90(18) . . ?
C17 C16 C15 118.14(19) . . ?
C18 C17 C16 120.27(19) . . ?
C17 C18 C19 118.9(2) . . ?
N2 C19 C18 120.75(19) . . ?
N2 C19 C20 114.45(17) . . ?
C18 C19 C20 124.78(18) . . ?
C28 C20 C22 120.39(19) . . ?
C28 C20 C19 119.25(18) . . ?
C22 C20 C19 120.19(18) . . ?
C23 C22 C20 118.7(2) . . ?
C23 C22 C21 120.09(19) . . ?
C20 C22 C21 121.24(19) . . ?
C25 C23 C22 122.1(2) . . ?
C23 C25 C26 118.1(2) . . ?
C23 C25 C24 121.3(2) . . ?
C26 C25 C24 120.6(2) . . ?
C25 C26 C28 121.8(2) . . ?
C26 C28 C20 118.79(19) . . ?
C26 C28 C27 119.0(2) . . ?
C20 C28 C27 122.13(19) . . ?
N3 C29 C30 122.3(2) . . ?
C31 C30 C29 118.8(2) . . ?
C30 C31 C32 119.3(2) . . ?
C33 C32 C31 118.7(2) . . ?
N3 C33 C32 121.94(19) . . ?
N3 C33 C34 113.95(17) . . ?
C32 C33 C34 124.09(19) . . ?
N4 C34 C35 120.36(19) . . ?
N4 C34 C33 113.11(17) . . ?
C35 C34 C33 126.52(19) . . ?
C36 C35 C34 118.0(2) . . ?
C35 C36 C37 120.97(19) . . ?
C36 C37 C38 118.2(2) . . ?
N4 C38 C37 120.00(19) . . ?
N4 C38 C39 113.10(17) . . ?
C37 C38 C39 126.90(19) . . ?
N5 C39 C40 121.59(19) . . ?
N5 C39 C38 113.79(18) . . ?
C40 C39 C38 124.55(19) . . ?
C39 C40 C41 119.0(2) . . ?
C42 C41 C40 119.4(2) . . ?
C41 C42 C43 118.7(2) . . ?
N5 C43 C42 122.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        76.90
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_c:\users\sscott\desktop\sos250~2\sos250
_database_code_depnum_ccdc_archive 'CCDC 1046337'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H78 Cl2 Cu2 Fe N8 O8'
_chemical_formula_weight         1653.43

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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

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

_cell_length_a                   18.1611(2)
_cell_length_b                   52.0625(9)
_cell_length_c                   20.5495(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0870(10)
_cell_angle_gamma                90.00
_cell_volume                     18669.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    60571
_cell_measurement_theta_min      3.3730
_cell_measurement_theta_max      75.9960

_exptl_crystal_description       irregular
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.4910
_exptl_crystal_size_mid          0.4185
_exptl_crystal_size_min          0.2881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6848
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3490
_exptl_absorpt_correction_T_max  0.5084
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            217551
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         68.25
_reflns_number_total             34176
_reflns_number_gt                27795
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1573P)²+47.0202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         34176
_refine_ls_number_parameters     2023
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.1085
_refine_ls_wR_factor_ref         0.3008
_refine_ls_wR_factor_gt          0.2930
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.93267(4) 0.185582(15) 1.02509(4) 0.04149(19) Uani 1 1 d . . .
Cu2 Cu 0.45690(5) 0.167092(18) 0.36974(5) 0.0545(2) Uani 1 1 d . . .
Cu3 Cu 0.88490(5) 0.056522(15) 0.45646(4) 0.0480(2) Uani 1 1 d . . .
Cu4 Cu 0.41836(6) 0.07953(3) 0.85396(7) 0.0840(4) Uani 1 1 d . . .
Fe1 Fe 0.70561(6) 0.073047(17) 0.71266(5) 0.0466(2) Uani 1 1 d . . .
Fe2 Fe 0.70912(5) 0.172503(16) 0.69694(4) 0.0396(2) Uani 1 1 d . . .
Cl1 Cl 0.22279(11) 0.23692(4) 0.19406(10) 0.0720(5) Uani 1 1 d . . .
Cl2 Cl 0.05146(11) 0.19746(4) 0.42586(9) 0.0770(5) Uani 1 1 d . . .
Cl3 Cl 0.00869(13) 0.03606(4) 0.13755(10) 0.0775(5) Uani 1 1 d . . .
Cl4 Cl 0.59434(16) -0.01368(6) 0.62234(16) 0.1080(8) Uani 1 1 d . . .
O1 O 0.2592(13) 0.2500(3) 0.1450(11) 0.291(11) Uani 1 1 d U . .
O2 O 0.2729(6) 0.24947(17) 0.2381(7) 0.195(6) Uani 1 1 d U . .
O3 O 0.1518(5) 0.24373(13) 0.1628(6) 0.158(5) Uani 1 1 d U . .
O4 O 0.2366(4) 0.21018(11) 0.1912(4) 0.100(2) Uani 1 1 d . . .
O5 O 0.1192(5) 0.2082(3) 0.4651(4) 0.170(5) Uani 1 1 d . . .
O6 O 0.0225(7) 0.21316(16) 0.3682(4) 0.159(4) Uani 1 1 d . . .
O7 O 0.0629(5) 0.17154(14) 0.4010(4) 0.110(2) Uani 1 1 d . . .
O8 O -0.0015(5) 0.19496(18) 0.4635(5) 0.140(4) Uani 1 1 d . . .
O9 O 0.0381(5) 0.05911(13) 0.1718(3) 0.109(2) Uani 1 1 d . . .
O10 O 0.0415(5) 0.03093(15) 0.0833(3) 0.107(2) Uani 1 1 d . . .
O11 O -0.0717(5) 0.0411(2) 0.1061(6) 0.154(4) Uani 1 1 d . . .
O12 O 0.0201(6) 0.01543(14) 0.1801(4) 0.126(3) Uani 1 1 d . . .
O13 O 0.5677(7) -0.0238(2) 0.6770(6) 0.171(5) Uani 1 1 d . . .
O14 O 0.6730(5) -0.00737(18) 0.6501(5) 0.138(3) Uani 1 1 d . . .
O15 O 0.5870(6) -0.03116(16) 0.5663(5) 0.129(3) Uani 1 1 d . . .
O16 O 0.5466(8) 0.0073(3) 0.6064(8) 0.304(12) Uani 1 1 d . . .
N100 N 0.5036(3) 0.13062(10) 0.3824(3) 0.0498(11) Uani 1 1 d . . .
N101 N 0.3972(3) 0.15228(12) 0.2806(3) 0.0670(15) Uani 1 1 d . . .
N102 N 0.5186(3) 0.19968(10) 0.3951(3) 0.0512(11) Uani 1 1 d . . .
N103 N 0.4243(3) 0.17736(12) 0.4542(3) 0.0618(14) Uani 1 1 d . . .
N104 N 0.8949(3) 0.14847(9) 1.0217(2) 0.0434(10) Uani 1 1 d . . .
N105 N 0.9950(3) 0.17474(10) 1.1179(2) 0.0467(11) Uani 1 1 d . . .
N106 N 0.8666(2) 0.21659(8) 0.9994(2) 0.0391(9) Uani 1 1 d . . .
N107 N 0.9616(2) 0.19608(9) 0.9395(2) 0.0425(9) Uani 1 1 d . . .
N200 N 0.4744(3) 0.11416(15) 0.8839(3) 0.076(2) Uani 1 1 d . . .
N201 N 0.3461(4) 0.09404(16) 0.9006(4) 0.084(2) Uani 1 1 d . . .
N202 N 0.4792(5) 0.04803(17) 0.8571(6) 0.123(4) Uani 1 1 d . . .
N203 N 0.3893(3) 0.06937(14) 0.7549(4) 0.0808(19) Uani 1 1 d . . .
N204 N 0.8713(2) 0.09557(8) 0.4623(2) 0.0381(9) Uani 1 1 d . . .
N205 N 0.9510(3) 0.06765(10) 0.3992(2) 0.0506(11) Uani 1 1 d . . .
N206 N 0.9121(3) 0.03953(9) 0.5493(2) 0.0504(12) Uani 1 1 d . . .
N207 N 0.7917(4) 0.03334(10) 0.4435(3) 0.0600(14) Uani 1 1 d . . .
C100 C 0.7473(4) 0.05037(11) 0.6502(3) 0.0562(15) Uani 1 1 d . . .
H100 H 0.7261 0.0345 0.6311 0.067 Uiso 1 1 calc R . .
C101 C 0.8035(4) 0.05338(13) 0.7118(3) 0.0578(15) Uani 1 1 d . . .
H101 H 0.8262 0.0398 0.7415 0.069 Uiso 1 1 calc R . .
C102 C 0.8216(4) 0.08013(12) 0.7234(3) 0.0523(14) Uani 1 1 d . . .
H102 H 0.8584 0.0874 0.7610 0.063 Uiso 1 1 calc R . .
C103 C 0.7732(3) 0.09375(12) 0.6670(3) 0.0474(13) Uani 1 1 d . . .
H103 H 0.7719 0.1119 0.6613 0.057 Uiso 1 1 calc R . .
C104 C 0.7267(3) 0.07556(11) 0.6200(3) 0.0478(13) Uani 1 1 d . . .
C105 C 0.6715(3) 0.08147(11) 0.5612(3) 0.0499(14) Uani 1 1 d . . .
C106 C 0.6207(4) 0.08692(12) 0.5088(3) 0.0525(14) Uani 1 1 d . . .
C107 C 0.5540(3) 0.12146(12) 0.4374(3) 0.0502(13) Uani 1 1 d . . .
H107 H 0.5835 0.1333 0.4692 0.060 Uiso 1 1 calc R . .
C108 C 0.5656(3) 0.09525(11) 0.4507(3) 0.0481(13) Uani 1 1 d . . .
C109 C 0.5202(3) 0.07823(13) 0.4027(4) 0.0561(15) Uani 1 1 d . . .
H109 H 0.5249 0.0602 0.4100 0.067 Uiso 1 1 calc R . .
C110 C 0.4681(4) 0.08797(13) 0.3443(4) 0.0633(18) Uani 1 1 d . . .
H110 H 0.4375 0.0767 0.3114 0.076 Uiso 1 1 calc R . .
C111 C 0.4619(3) 0.11438(14) 0.3353(4) 0.0572(15) Uani 1 1 d . . .
C112 C 0.4091(4) 0.12644(15) 0.2735(4) 0.0629(17) Uani 1 1 d . . .
C113 C 0.3757(4) 0.11301(18) 0.2146(4) 0.0709(19) Uani 1 1 d . . .
H113 H 0.3839 0.0951 0.2120 0.085 Uiso 1 1 calc R . .
C114 C 0.3295(5) 0.1264(2) 0.1585(5) 0.087(3) Uani 1 1 d . . .
H114 H 0.3051 0.1177 0.1176 0.105 Uiso 1 1 calc R . .
C115 C 0.3202(5) 0.1525(2) 0.1640(5) 0.090(3) Uani 1 1 d . . .
H115 H 0.2930 0.1623 0.1260 0.108 Uiso 1 1 calc R . .
C116 C 0.3517(4) 0.16435(18) 0.2271(4) 0.077(2) Uani 1 1 d . . .
H116 H 0.3400 0.1819 0.2319 0.093 Uiso 1 1 calc R . .
C117 C 0.4534(4) 0.22178(15) 0.2323(4) 0.070(2) Uani 1 1 d . . .
H11A H 0.4793 0.2385 0.2384 0.105 Uiso 1 1 calc R . .
H11B H 0.4274 0.2193 0.2677 0.105 Uiso 1 1 calc R . .
H11C H 0.4158 0.2212 0.1878 0.105 Uiso 1 1 calc R . .
C118 C 0.5647(5) 0.1531(2) 0.1178(4) 0.089(3) Uani 1 1 d . . .
H11D H 0.5281 0.1389 0.1117 0.133 Uiso 1 1 calc R . .
H11E H 0.6159 0.1463 0.1208 0.133 Uiso 1 1 calc R . .
H11F H 0.5491 0.1649 0.0791 0.133 Uiso 1 1 calc R . .
C119 C 0.6791(3) 0.16936(13) 0.3680(3) 0.0528(14) Uani 1 1 d . . .
H11G H 0.6526 0.1629 0.4002 0.079 Uiso 1 1 calc R . .
H11H H 0.7080 0.1849 0.3863 0.079 Uiso 1 1 calc R . .
H11I H 0.7143 0.1562 0.3603 0.079 Uiso 1 1 calc R . .
C120 C 0.5125(4) 0.20052(13) 0.2372(3) 0.0565(15) Uani 1 1 d . . .
C121 C 0.5143(4) 0.18685(13) 0.1802(3) 0.0574(15) Uani 1 1 d . . .
H121 H 0.4785 0.1910 0.1382 0.069 Uiso 1 1 calc R . .
C122 C 0.5664(4) 0.16742(14) 0.1821(3) 0.0595(16) Uani 1 1 d . . .
C123 C 0.6191(4) 0.16226(13) 0.2431(3) 0.0554(14) Uani 1 1 d . . .
H123 H 0.6556 0.1490 0.2451 0.066 Uiso 1 1 calc R . .
C124 C 0.6208(3) 0.17572(11) 0.3016(3) 0.0480(12) Uani 1 1 d . . .
C125 C 0.5667(3) 0.19505(11) 0.2989(3) 0.0447(12) Uani 1 1 d . . .
C126 C 0.5652(3) 0.20903(12) 0.3618(3) 0.0490(13) Uani 1 1 d . . .
C127 C 0.6111(4) 0.23049(12) 0.3850(3) 0.0552(14) Uani 1 1 d . . .
H127 H 0.6444 0.2371 0.3607 0.066 Uiso 1 1 calc R . .
C128 C 0.6062(4) 0.24185(13) 0.4455(4) 0.0642(17) Uani 1 1 d . . .
H128 H 0.6368 0.2564 0.4629 0.077 Uiso 1 1 calc R . .
C129 C 0.5577(4) 0.23215(13) 0.4799(3) 0.0592(16) Uani 1 1 d . . .
H129 H 0.5544 0.2399 0.5208 0.071 Uiso 1 1 calc R . .
C130 C 0.5138(3) 0.21096(12) 0.4544(3) 0.0528(14) Uani 1 1 d . . .
C131 C 0.4607(3) 0.19834(14) 0.4867(3) 0.0594(16) Uani 1 1 d . . .
C132 C 0.4454(4) 0.20742(17) 0.5462(4) 0.0691(19) Uani 1 1 d . . .
H132 H 0.4700 0.2224 0.5684 0.083 Uiso 1 1 calc R . .
C133 C 0.3939(4) 0.19408(19) 0.5717(4) 0.078(2) Uani 1 1 d . . .
H133 H 0.3840 0.1995 0.6126 0.093 Uiso 1 1 calc R . .
C134 C 0.3571(4) 0.17304(18) 0.5382(4) 0.078(2) Uani 1 1 d . . .
H134 H 0.3207 0.1641 0.5552 0.093 Uiso 1 1 calc R . .
C135 C 0.3732(4) 0.16460(18) 0.4781(4) 0.074(2) Uani 1 1 d . . .
C136 C 0.3376(4) 0.14150(16) 0.4421(4) 0.0689(19) Uani 1 1 d . . .
C137 C 0.3621(5) 0.11673(18) 0.4659(5) 0.084(3) Uani 1 1 d . . .
C138 C 0.3311(4) 0.09537(19) 0.4280(6) 0.089(3) Uani 1 1 d . . .
H138 H 0.3482 0.0787 0.4443 0.107 Uiso 1 1 calc R . .
C139 C 0.2759(5) 0.09787(19) 0.3667(7) 0.101(4) Uani 1 1 d . . .
C140 C 0.2516(4) 0.1225(2) 0.3430(6) 0.094(3) Uani 1 1 d . . .
H140 H 0.2142 0.1241 0.3005 0.113 Uiso 1 1 calc R . .
C141 C 0.2798(4) 0.14468(17) 0.3787(5) 0.081(2) Uani 1 1 d . . .
C142 C 0.2509(4) 0.17032(18) 0.3532(5) 0.086(3) Uani 1 1 d . . .
H14A H 0.2130 0.1686 0.3090 0.130 Uiso 1 1 calc R . .
H14B H 0.2936 0.1810 0.3485 0.130 Uiso 1 1 calc R . .
H14C H 0.2269 0.1785 0.3852 0.130 Uiso 1 1 calc R . .
C143 C 0.2434(6) 0.0746(2) 0.3205(8) 0.126(5) Uani 1 1 d . . .
H14D H 0.2810 0.0690 0.2973 0.190 Uiso 1 1 calc R . .
H14E H 0.1959 0.0797 0.2869 0.190 Uiso 1 1 calc R . .
H14F H 0.2328 0.0605 0.3481 0.190 Uiso 1 1 calc R . .
C144 C 0.4246(6) 0.1133(2) 0.5320(5) 0.098(3) Uani 1 1 d . . .
H14G H 0.4028 0.1157 0.5702 0.147 Uiso 1 1 calc R . .
H14H H 0.4651 0.1260 0.5346 0.147 Uiso 1 1 calc R . .
H14I H 0.4460 0.0959 0.5338 0.147 Uiso 1 1 calc R . .
C145 C 0.6366(3) 0.09737(12) 0.7475(3) 0.0501(13) Uani 1 1 d . . .
H145 H 0.6370 0.1156 0.7451 0.060 Uiso 1 1 calc R . .
C146 C 0.5906(4) 0.08068(15) 0.6971(4) 0.0633(18) Uani 1 1 d . . .
H146 H 0.5543 0.0858 0.6563 0.076 Uiso 1 1 calc R . .
C147 C 0.6098(5) 0.05458(15) 0.7199(4) 0.073(2) Uani 1 1 d . . .
H147 H 0.5895 0.0394 0.6957 0.087 Uiso 1 1 calc R . .
C148 C 0.6637(5) 0.05548(13) 0.7840(4) 0.0643(18) Uani 1 1 d . . .
H148 H 0.6850 0.0411 0.8112 0.077 Uiso 1 1 calc R . .
C149 C 0.6812(4) 0.08239(11) 0.8012(3) 0.0506(14) Uani 1 1 d . . .
C150 C 0.7374(3) 0.09116(11) 0.8586(3) 0.0468(13) Uani 1 1 d . . .
C151 C 0.7850(4) 0.09888(11) 0.9084(3) 0.0504(14) Uani 1 1 d . . .
C152 C 0.8490(3) 0.13669(11) 0.9696(3) 0.0451(12) Uani 1 1 d . . .
H152 H 0.8217 0.1467 0.9320 0.054 Uiso 1 1 calc R . .
C153 C 0.8383(3) 0.10977(11) 0.9667(3) 0.0483(13) Uani 1 1 d . . .
C154 C 0.8789(4) 0.09560(12) 1.0217(3) 0.0533(14) Uani 1 1 d . . .
H154 H 0.8733 0.0775 1.0220 0.064 Uiso 1 1 calc R . .
C155 C 0.9277(4) 0.10796(12) 1.0763(3) 0.0525(14) Uani 1 1 d . . .
H155 H 0.9572 0.0983 1.1137 0.063 Uiso 1 1 calc R . .
C156 C 0.9337(3) 0.13494(12) 1.0765(3) 0.0474(13) Uani 1 1 d . . .
C157 C 0.9821(3) 0.15014(12) 1.1326(3) 0.0483(13) Uani 1 1 d . . .
C158 C 1.0129(3) 0.14004(15) 1.1971(3) 0.0595(17) Uani 1 1 d . . .
H158 H 1.0038 0.1226 1.2064 0.071 Uiso 1 1 calc R . .
C159 C 1.0572(4) 0.15582(16) 1.2478(3) 0.0640(18) Uani 1 1 d . . .
H159 H 1.0779 0.1495 1.2925 0.077 Uiso 1 1 calc R . .
C160 C 1.0705(3) 0.18085(15) 1.2318(3) 0.0608(16) Uani 1 1 d . . .
H160 H 1.1008 0.1920 1.2652 0.073 Uiso 1 1 calc R . .
C161 C 1.0390(3) 0.18941(13) 1.1663(3) 0.0539(14) Uani 1 1 d . . .
H161 H 1.0492 0.2065 1.1554 0.065 Uiso 1 1 calc R . .
C162 C 1.1306(4) 0.19001(13) 1.0414(4) 0.0627(16) Uani 1 1 d . . .
H16A H 1.1587 0.1891 1.0895 0.094 Uiso 1 1 calc R . .
H16B H 1.0876 0.2020 1.0353 0.094 Uiso 1 1 calc R . .
H16C H 1.1650 0.1960 1.0154 0.094 Uiso 1 1 calc R . .
C163 C 1.1276(5) 0.09471(15) 1.0807(5) 0.076(2) Uani 1 1 d . . .
H16D H 1.0831 0.0852 1.0858 0.114 Uiso 1 1 calc R . .
H16E H 1.1586 0.1005 1.1252 0.114 Uiso 1 1 calc R . .
H16F H 1.1586 0.0835 1.0604 0.114 Uiso 1 1 calc R . .
C164 C 0.9719(4) 0.13174(13) 0.8586(4) 0.0587(15) Uani 1 1 d . . .
H16G H 0.9239 0.1410 0.8549 0.088 Uiso 1 1 calc R . .
H16H H 0.9614 0.1133 0.8516 0.088 Uiso 1 1 calc R . .
H16I H 0.9953 0.1381 0.8241 0.088 Uiso 1 1 calc R . .
C165 C 1.0256(3) 0.13603(12) 0.9274(3) 0.0493(13) Uani 1 1 d . . .
C166 C 1.0527(3) 0.11493(13) 0.9706(4) 0.0562(15) Uani 1 1 d . . .
H166 H 1.0373 0.0981 0.9546 0.067 Uiso 1 1 calc R . .
C167 C 1.1006(3) 0.11789(13) 1.0350(4) 0.0574(16) Uani 1 1 d . . .
C168 C 1.1241(3) 0.14254(13) 1.0578(3) 0.0552(15) Uani 1 1 d . . .
H168 H 1.1570 0.1448 1.1022 0.066 Uiso 1 1 calc R . .
C169 C 1.1005(3) 0.16388(12) 1.0170(3) 0.0501(13) Uani 1 1 d . . .
C170 C 1.0479(3) 0.16069(12) 0.9517(3) 0.0465(12) Uani 1 1 d . . .
C171 C 1.0120(3) 0.18371(11) 0.9141(3) 0.0445(12) Uani 1 1 d . . .
C172 C 1.0265(3) 0.19265(12) 0.8546(3) 0.0509(13) Uani 1 1 d . . .
H172 H 1.0617 0.1839 0.8359 0.061 Uiso 1 1 calc R . .
C173 C 0.9891(4) 0.21447(12) 0.8232(3) 0.0516(13) Uani 1 1 d . . .
H173 H 0.9993 0.2210 0.7834 0.062 Uiso 1 1 calc R . .
C174 C 0.9369(3) 0.22653(11) 0.8504(3) 0.0428(11) Uani 1 1 d . . .
H174 H 0.9100 0.2413 0.8291 0.051 Uiso 1 1 calc R . .
C175 C 0.9243(3) 0.21693(10) 0.9085(2) 0.0357(10) Uani 1 1 d . . .
C176 C 0.8687(3) 0.22863(10) 0.9416(2) 0.0368(10) Uani 1 1 d . . .
C177 C 0.8235(3) 0.24941(11) 0.9167(3) 0.0448(12) Uani 1 1 d . . .
H177 H 0.8262 0.2575 0.8760 0.054 Uiso 1 1 calc R . .
C178 C 0.7737(4) 0.25843(12) 0.9516(3) 0.0543(14) Uani 1 1 d . . .
H178 H 0.7416 0.2728 0.9350 0.065 Uiso 1 1 calc R . .
C179 C 0.7710(3) 0.24611(13) 1.0119(3) 0.0529(14) Uani 1 1 d . . .
H179 H 0.7372 0.2520 1.0368 0.064 Uiso 1 1 calc R . .
C180 C 0.8183(3) 0.22543(11) 1.0339(3) 0.0434(11) Uani 1 1 d . . .
C181 C 0.8207(3) 0.21043(12) 1.0974(3) 0.0467(12) Uani 1 1 d . . .
C182 C 0.7755(3) 0.18787(13) 1.0912(3) 0.0525(14) Uani 1 1 d . . .
C183 C 0.7832(4) 0.17267(14) 1.1487(3) 0.0567(15) Uani 1 1 d . . .
H183 H 0.7523 0.1578 1.1458 0.068 Uiso 1 1 calc R . .
C184 C 0.8355(4) 0.17897(16) 1.2105(3) 0.0618(17) Uani 1 1 d . . .
C185 C 0.8770(4) 0.20150(15) 1.2144(3) 0.0598(16) Uani 1 1 d . . .
H185 H 0.9114 0.2062 1.2566 0.072 Uiso 1 1 calc R . .
C186 C 0.8703(3) 0.21740(13) 1.1595(3) 0.0522(14) Uani 1 1 d . . .
C187 C 0.9197(4) 0.24154(15) 1.1654(4) 0.0654(17) Uani 1 1 d . . .
H18A H 0.9560 0.2423 1.2107 0.098 Uiso 1 1 calc R . .
H18B H 0.8868 0.2568 1.1582 0.098 Uiso 1 1 calc R . .
H18C H 0.9480 0.2410 1.1312 0.098 Uiso 1 1 calc R . .
C188 C 0.8459(5) 0.16177(19) 1.2726(4) 0.079(2) Uani 1 1 d . . .
H18D H 0.8999 0.1568 1.2896 0.118 Uiso 1 1 calc R . .
H18E H 0.8142 0.1463 1.2601 0.118 Uiso 1 1 calc R . .
H18F H 0.8303 0.1711 1.3080 0.118 Uiso 1 1 calc R . .
C189 C 0.7200(4) 0.18044(15) 1.0243(3) 0.0619(16) Uani 1 1 d . . .
H18G H 0.7046 0.1625 1.0262 0.093 Uiso 1 1 calc R . .
H18H H 0.7448 0.1825 0.9880 0.093 Uiso 1 1 calc R . .
H18I H 0.6746 0.1915 1.0155 0.093 Uiso 1 1 calc R . .
C200 C 0.7747(3) 0.14884(11) 0.7690(3) 0.0432(11) Uani 1 1 d . . .
H200 H 0.7693 0.1307 0.7703 0.052 Uiso 1 1 calc R . .
C201 C 0.8225(3) 0.16242(12) 0.7363(3) 0.0483(13) Uani 1 1 d . . .
H201 H 0.8553 0.1550 0.7127 0.058 Uiso 1 1 calc R . .
C202 C 0.8119(3) 0.18950(12) 0.7454(3) 0.0543(14) Uani 1 1 d . . .
H202 H 0.8363 0.2031 0.7285 0.065 Uiso 1 1 calc R . .
C203 C 0.7586(3) 0.19224(12) 0.7841(3) 0.0528(14) Uani 1 1 d . . .
H203 H 0.7408 0.2081 0.7971 0.063 Uiso 1 1 calc R . .
C204 C 0.7362(3) 0.16736(11) 0.7999(3) 0.0451(12) Uani 1 1 d . . .
C205 C 0.6784(4) 0.16122(13) 0.8333(3) 0.0513(14) Uani 1 1 d . . .
C206 C 0.6305(4) 0.15582(15) 0.8591(3) 0.0597(17) Uani 1 1 d . . .
C207 C 0.5382(4) 0.12270(17) 0.8691(3) 0.066(2) Uani 1 1 d . . .
H207 H 0.5656 0.1111 0.8488 0.080 Uiso 1 1 calc R . .
C208 C 0.5649(4) 0.14718(18) 0.8819(3) 0.068(2) Uani 1 1 d . . .
C209 C 0.5244(5) 0.1640(2) 0.9149(4) 0.080(2) Uani 1 1 d . . .
H209 H 0.5405 0.1811 0.9265 0.096 Uiso 1 1 calc R . .
C210 C 0.4587(4) 0.1534(2) 0.9294(4) 0.083(3) Uani 1 1 d . . .
H210 H 0.4309 0.1638 0.9523 0.099 Uiso 1 1 calc R . .
C211 C 0.4335(4) 0.12919(19) 0.9121(4) 0.076(2) Uani 1 1 d . . .
C212 C 0.3620(4) 0.11745(19) 0.9235(4) 0.073(2) Uani 1 1 d . . .
C213 C 0.3131(5) 0.1327(3) 0.9504(4) 0.104(4) Uani 1 1 d . . .
H213 H 0.3258 0.1500 0.9642 0.125 Uiso 1 1 calc R . .
C214 C 0.2462(5) 0.1216(3) 0.9555(5) 0.100(3) Uani 1 1 d . . .
H214 H 0.2121 0.1309 0.9743 0.120 Uiso 1 1 calc R . .
C215 C 0.2294(5) 0.0973(2) 0.9340(5) 0.097(3) Uani 1 1 d . . .
H215 H 0.1831 0.0895 0.9371 0.117 Uiso 1 1 calc R . .
C216 C 0.2798(4) 0.0837(2) 0.9074(5) 0.092(3) Uani 1 1 d . . .
H216 H 0.2677 0.0664 0.8934 0.110 Uiso 1 1 calc R . .
C217 C 0.4073(7) 0.0332(3) 0.9815(10) 0.213(10) Uani 1 1 d U . .
H21A H 0.3769 0.0418 0.9404 0.320 Uiso 1 1 calc R . .
H21B H 0.3745 0.0292 1.0108 0.320 Uiso 1 1 calc R . .
H21C H 0.4290 0.0173 0.9693 0.320 Uiso 1 1 calc R . .
C218 C 0.5394(9) 0.0863(5) 1.1779(8) 0.235(13) Uani 1 1 d U . .
H21D H 0.5257 0.1046 1.1766 0.352 Uiso 1 1 calc R . .
H21E H 0.5884 0.0836 1.2122 0.352 Uiso 1 1 calc R . .
H21F H 0.4994 0.0761 1.1893 0.352 Uiso 1 1 calc R . .
C219 C 0.6629(5) 0.0735(3) 0.9870(5) 0.110(4) Uani 1 1 d U . .
H21G H 0.6965 0.0877 1.0083 0.166 Uiso 1 1 calc R . .
H21H H 0.6412 0.0771 0.9387 0.166 Uiso 1 1 calc R . .
H21I H 0.6926 0.0575 0.9924 0.166 Uiso 1 1 calc R . .
C220 C 0.5978(5) 0.0706(3) 1.0209(5) 0.108(4) Uani 1 1 d U . .
C221 C 0.5983(6) 0.0801(3) 1.0796(6) 0.137(6) Uani 1 1 d U . .
H221 H 0.6434 0.0895 1.1005 0.165 Uiso 1 1 calc R . .
C222 C 0.5459(6) 0.0792(3) 1.1178(6) 0.118(4) Uani 1 1 d U . .
C223 C 0.4878(6) 0.0629(2) 1.0825(4) 0.089(3) Uani 1 1 d U . .
H223 H 0.4508 0.0588 1.1058 0.107 Uiso 1 1 calc R . .
C224 C 0.4747(5) 0.0517(2) 1.0206(6) 0.112(4) Uani 1 1 d U . .
C225 C 0.5402(5) 0.0548(2) 0.9898(5) 0.091(3) Uani 1 1 d U . .
C226 C 0.5301(6) 0.0391(3) 0.9176(7) 0.138(6) Uani 1 1 d U . .
C227 C 0.5768(8) 0.0185(3) 0.9137(12) 0.197(11) Uani 1 1 d U . .
H227 H 0.6148 0.0134 0.9535 0.237 Uiso 1 1 calc R . .
C228 C 0.5708(8) 0.0052(2) 0.8560(10) 0.159(8) Uani 1 1 d U . .
H228 H 0.6007 -0.0099 0.8569 0.191 Uiso 1 1 calc R . .
C229 C 0.5183(7) 0.0139(2) 0.7918(11) 0.162(8) Uani 1 1 d U . .
H229 H 0.5128 0.0056 0.7496 0.195 Uiso 1 1 calc R . .
C230 C 0.4781(6) 0.03540(18) 0.7996(7) 0.106(4) Uani 1 1 d U . .
C231 C 0.4243(6) 0.04872(19) 0.7382(8) 0.124(5) Uani 1 1 d U . .
C232 C 0.4133(7) 0.0405(2) 0.6710(9) 0.143(6) Uani 1 1 d U . .
H232 H 0.4388 0.0256 0.6618 0.172 Uiso 1 1 calc R . .
C233 C 0.3638(6) 0.0547(3) 0.6165(8) 0.141(6) Uani 1 1 d U . .
H233 H 0.3576 0.0506 0.5703 0.169 Uiso 1 1 calc R . .
C234 C 0.3271(5) 0.0741(3) 0.6365(6) 0.108(4) Uani 1 1 d U . .
H234 H 0.2883 0.0826 0.6026 0.130 Uiso 1 1 calc R . .
C235 C 0.3408(5) 0.0830(2) 0.7024(5) 0.091(3) Uani 1 1 d U . .
C236 C 0.3054(5) 0.1054(2) 0.7243(4) 0.083(2) Uani 1 1 d U . .
C237 C 0.2345(5) 0.1027(3) 0.7390(5) 0.105(4) Uani 1 1 d U . .
C238 C 0.2028(7) 0.1238(3) 0.7642(5) 0.130(6) Uani 1 1 d U . .
H238 H 0.1573 0.1213 0.7777 0.156 Uiso 1 1 calc R . .
C239 C 0.2356(8) 0.1481(4) 0.7701(6) 0.148(7) Uani 1 1 d U . .
C240 C 0.3071(7) 0.1506(2) 0.7552(5) 0.110(4) Uani 1 1 d U . .
H240 H 0.3333 0.1666 0.7627 0.131 Uiso 1 1 calc R . .
C241 C 0.3392(5) 0.1300(2) 0.7297(4) 0.081(3) Uani 1 1 d U . .
C242 C 0.4141(5) 0.1343(2) 0.7138(4) 0.086(2) Uani 1 1 d U . .
H24A H 0.4456 0.1187 0.7246 0.130 Uiso 1 1 calc R . .
H24B H 0.4413 0.1487 0.7407 0.130 Uiso 1 1 calc R . .
H24C H 0.4045 0.1382 0.6655 0.130 Uiso 1 1 calc R . .
C243 C 0.2077(12) 0.1716(4) 0.8025(9) 0.209(10) Uani 1 1 d U . .
H24D H 0.2481 0.1771 0.8424 0.313 Uiso 1 1 calc R . .
H24E H 0.1618 0.1670 0.8160 0.313 Uiso 1 1 calc R . .
H24F H 0.1955 0.1857 0.7695 0.313 Uiso 1 1 calc R . .
C244 C 0.1966(5) 0.0757(3) 0.7325(7) 0.142(6) Uani 1 1 d U . .
H24G H 0.2313 0.0636 0.7627 0.212 Uiso 1 1 calc R . .
H24H H 0.1862 0.0697 0.6856 0.212 Uiso 1 1 calc R . .
H24I H 0.1484 0.0768 0.7450 0.212 Uiso 1 1 calc R . .
C245 C 0.6707(3) 0.19263(11) 0.6085(3) 0.0471(12) Uani 1 1 d . . .
H245 H 0.6954 0.2069 0.5946 0.057 Uiso 1 1 calc R . .
C246 C 0.6151(3) 0.19372(12) 0.6468(3) 0.0509(13) Uani 1 1 d . . .
H246 H 0.5964 0.2089 0.6624 0.061 Uiso 1 1 calc R . .
C247 C 0.5935(3) 0.16839(12) 0.6570(3) 0.0488(13) Uani 1 1 d . . .
H247 H 0.5582 0.1637 0.6815 0.059 Uiso 1 1 calc R . .
C248 C 0.6326(3) 0.15084(12) 0.6250(3) 0.0451(12) Uani 1 1 d . . .
H248 H 0.6272 0.1327 0.6236 0.054 Uiso 1 1 calc R . .
C249 C 0.6819(3) 0.16579(11) 0.5952(3) 0.0469(12) Uani 1 1 d . . .
C250 C 0.7335(3) 0.15601(10) 0.5607(3) 0.0426(11) Uani 1 1 d . . .
C251 C 0.7769(3) 0.14693(10) 0.5334(3) 0.0436(12) Uani 1 1 d . . .
C252 C 0.8273(3) 0.10812(10) 0.4938(3) 0.0379(10) Uani 1 1 d . . .
H252 H 0.7942 0.0985 0.5133 0.046 Uiso 1 1 calc R . .
C253 C 0.8279(3) 0.13485(10) 0.4991(3) 0.0390(10) Uani 1 1 d . . .
C254 C 0.8782(4) 0.14857(11) 0.4724(3) 0.0483(12) Uani 1 1 d . . .
H254 H 0.8815 0.1667 0.4770 0.058 Uiso 1 1 calc R . .
C255 C 0.9234(3) 0.13565(11) 0.4393(3) 0.0473(12) Uani 1 1 d . . .
H255 H 0.9575 0.1449 0.4202 0.057 Uiso 1 1 calc R . .
C256 C 0.9186(3) 0.10886(10) 0.4339(3) 0.0387(10) Uani 1 1 d . . .
C257 C 0.9628(3) 0.09313(12) 0.3978(3) 0.0449(13) Uani 1 1 d . . .
C258 C 1.0111(4) 0.10420(13) 0.3634(4) 0.0605(18) Uani 1 1 d . . .
H258 H 1.0197 0.1222 0.3645 0.073 Uiso 1 1 calc R . .
C259 C 1.0462(4) 0.08789(15) 0.3274(4) 0.072(2) Uani 1 1 d . . .
H259 H 1.0791 0.0947 0.3029 0.086 Uiso 1 1 calc R . .
C260 C 1.0331(5) 0.06197(15) 0.3277(4) 0.079(3) Uani 1 1 d . . .
H260 H 1.0556 0.0507 0.3025 0.095 Uiso 1 1 calc R . .
C261 C 0.9873(5) 0.05264(15) 0.3646(4) 0.074(2) Uani 1 1 d . . .
H261 H 0.9807 0.0346 0.3661 0.089 Uiso 1 1 calc R . .
C262 C 1.0848(5) 0.02899(15) 0.5224(4) 0.073(2) Uani 1 1 d . . .
H26A H 1.1048 0.0179 0.5619 0.110 Uiso 1 1 calc R . .
H26B H 1.1197 0.0285 0.4936 0.110 Uiso 1 1 calc R . .
H26C H 1.0341 0.0229 0.4966 0.110 Uiso 1 1 calc R . .
C263 C 1.1663(4) 0.12201(18) 0.5281(4) 0.078(2) Uani 1 1 d . . .
H26D H 1.1978 0.1150 0.5005 0.117 Uiso 1 1 calc R . .
H26E H 1.1996 0.1297 0.5694 0.117 Uiso 1 1 calc R . .
H26F H 1.1318 0.1352 0.5022 0.117 Uiso 1 1 calc R . .
C264 C 0.9739(4) 0.09575(14) 0.6486(3) 0.0588(16) Uani 1 1 d . . .
H26G H 0.9214 0.0902 0.6266 0.088 Uiso 1 1 calc R . .
H26H H 0.9751 0.1145 0.6541 0.088 Uiso 1 1 calc R . .
H26I H 0.9919 0.0876 0.6932 0.088 Uiso 1 1 calc R . .
C265 C 1.0249(3) 0.08816(15) 0.6060(3) 0.0582(16) Uani 1 1 d . . .
C266 C 1.0712(3) 0.10692(16) 0.5880(4) 0.0629(17) Uani 1 1 d . . .
H266 H 1.0701 0.1240 0.6036 0.075 Uiso 1 1 calc R . .
C267 C 1.1197(4) 0.10069(16) 0.5467(4) 0.0655(18) Uani 1 1 d . . .
C268 C 1.1241(3) 0.07589(15) 0.5293(3) 0.0597(17) Uani 1 1 d . . .
H268 H 1.1596 0.0714 0.5048 0.072 Uiso 1 1 calc R . .
C269 C 1.0784(4) 0.05631(14) 0.5457(3) 0.0580(16) Uani 1 1 d . . .
C270 C 1.0285(3) 0.06301(13) 0.5841(3) 0.0528(14) Uani 1 1 d . . .
C271 C 0.9756(4) 0.04324(13) 0.5989(3) 0.0545(15) Uani 1 1 d . . .
C272 C 0.9882(4) 0.02979(16) 0.6596(4) 0.0676(19) Uani 1 1 d . . .
H272 H 1.0337 0.0327 0.6951 0.081 Uiso 1 1 calc R . .
C273 C 0.9353(4) 0.01251(13) 0.6679(4) 0.0648(18) Uani 1 1 d . . .
H273 H 0.9448 0.0030 0.7089 0.078 Uiso 1 1 calc R . .
C274 C 0.8677(4) 0.00853(12) 0.6174(3) 0.0568(16) Uani 1 1 d . . .
H274 H 0.8303 -0.0034 0.6230 0.068 Uiso 1 1 calc R . .
C275 C 0.8569(4) 0.02280(10) 0.5578(3) 0.0506(14) Uani 1 1 d . . .
C276 C 0.7868(5) 0.02128(11) 0.5003(3) 0.0586(17) Uani 1 1 d . . .
C277 C 0.7153(4) 0.01006(13) 0.5033(3) 0.0609(16) Uani 1 1 d . . .
H277 H 0.7119 0.0014 0.5431 0.073 Uiso 1 1 calc R . .
C278 C 0.6503(5) 0.01206(15) 0.4468(4) 0.075(2) Uani 1 1 d . . .
H278 H 0.6021 0.0054 0.4484 0.090 Uiso 1 1 calc R . .
C279 C 0.6587(5) 0.02382(15) 0.3897(4) 0.0711(19) Uani 1 1 d . . .
H279 H 0.6159 0.0249 0.3508 0.085 Uiso 1 1 calc R . .
C280 C 0.7293(5) 0.03429(13) 0.3877(3) 0.0609(17) Uani 1 1 d . . .
C281 C 0.7487(6) 0.04637(15) 0.3281(3) 0.074(2) Uani 1 1 d . . .
C282 C 0.7892(9) 0.0326(2) 0.2916(5) 0.130(5) Uani 1 1 d . . .
C283 C 0.8103(8) 0.0448(2) 0.2384(5) 0.135(6) Uani 1 1 d . . .
H283 H 0.8360 0.0354 0.2116 0.163 Uiso 1 1 calc R . .
C284 C 0.7935(5) 0.0705(2) 0.2253(5) 0.094(3) Uani 1 1 d . . .
C285 C 0.7529(4) 0.08323(17) 0.2618(4) 0.071(2) Uani 1 1 d . . .
H285 H 0.7401 0.1007 0.2517 0.085 Uiso 1 1 calc R . .
C286 C 0.7299(4) 0.07159(13) 0.3129(3) 0.0554(15) Uani 1 1 d . . .
C287 C 0.6858(4) 0.08760(16) 0.3521(4) 0.0672(18) Uani 1 1 d . . .
H28A H 0.7067 0.1051 0.3583 0.101 Uiso 1 1 calc R . .
H28B H 0.6910 0.0797 0.3965 0.101 Uiso 1 1 calc R . .
H28C H 0.6315 0.0882 0.3267 0.101 Uiso 1 1 calc R . .
C288 C 0.8240(7) 0.0848(3) 0.1725(6) 0.131(5) Uani 1 1 d . . .
H28D H 0.7953 0.0793 0.1269 0.197 Uiso 1 1 calc R . .
H28E H 0.8785 0.0808 0.1799 0.197 Uiso 1 1 calc R . .
H28F H 0.8176 0.1033 0.1771 0.197 Uiso 1 1 calc R . .
C289 C 0.8011(12) 0.0032(3) 0.3066(6) 0.187(10) Uani 1 1 d . . .
H28G H 0.8136 0.0003 0.3556 0.281 Uiso 1 1 calc R . .
H28H H 0.8432 -0.0030 0.2896 0.281 Uiso 1 1 calc R . .
H28I H 0.7540 -0.0060 0.2840 0.281 Uiso 1 1 calc R . .


_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
Cu1 N106 1.994(4) . ?
Cu1 N105 2.011(5) . ?
Cu1 N104 2.045(5) . ?
Cu1 N107 2.045(5) . ?
Cu2 N101 2.005(6) . ?
Cu2 N102 2.021(5) . ?
Cu2 N103 2.053(6) . ?
Cu2 N100 2.067(5) . ?
Cu3 N205 1.986(5) . ?
Cu3 N206 2.036(5) . ?
Cu3 N207 2.036(6) . ?
Cu3 N204 2.055(4) . ?
Cu4 N202 1.969(8) . ?
Cu4 N201 1.977(6) . ?
Cu4 N203 2.027(8) . ?
Cu4 N200 2.078(8) . ?
Fe1 C147 2.029(7) . ?
Fe1 C100 2.039(6) . ?
Fe1 C148 2.045(6) . ?
Fe1 C145 2.045(6) . ?
Fe1 C149 2.047(5) . ?
Fe1 C103 2.047(5) . ?
Fe1 C104 2.047(5) . ?
Fe1 C101 2.055(6) . ?
Fe1 C146 2.061(7) . ?
Fe1 C102 2.089(6) . ?
Fe2 C200 2.038(6) . ?
Fe2 C249 2.041(6) . ?
Fe2 C247 2.043(6) . ?
Fe2 C203 2.044(6) . ?
Fe2 C245 2.045(6) . ?
Fe2 C204 2.053(6) . ?
Fe2 C246 2.054(6) . ?
Fe2 C202 2.056(6) . ?
Fe2 C201 2.060(5) . ?
Fe2 C248 2.062(5) . ?
Cl1 O2 1.272(7) . ?
Cl1 O3 1.320(7) . ?
Cl1 O4 1.419(6) . ?
Cl1 O1 1.511(15) . ?
Cl2 O5 1.387(7) . ?
Cl2 O8 1.398(7) . ?
Cl2 O6 1.415(7) . ?
Cl2 O7 1.478(8) . ?
Cl3 O12 1.363(6) . ?
Cl3 O9 1.419(7) . ?
Cl3 O10 1.427(7) . ?
Cl3 O11 1.448(9) . ?
Cl4 O16 1.378(10) . ?
Cl4 O14 1.422(9) . ?
Cl4 O13 1.441(10) . ?
Cl4 O15 1.444(8) . ?
N100 C107 1.329(8) . ?
N100 C111 1.349(8) . ?
N101 C116 1.335(10) . ?
N101 C112 1.377(10) . ?
N102 C126 1.320(8) . ?
N102 C130 1.377(8) . ?
N103 C135 1.340(10) . ?
N103 C131 1.353(9) . ?
N104 C152 1.313(8) . ?
N104 C156 1.350(7) . ?
N105 C161 1.331(8) . ?
N105 C157 1.350(8) . ?
N106 C180 1.351(7) . ?
N106 C176 1.352(6) . ?
N107 C171 1.338(7) . ?
N107 C175 1.343(7) . ?
N200 C211 1.319(10) . ?
N200 C207 1.352(8) . ?
N201 C212 1.309(12) . ?
N201 C216 1.362(10) . ?
N202 C230 1.347(16) . ?
N202 C226 1.406(15) . ?
N203 C231 1.341(12) . ?
N203 C235 1.383(13) . ?
N204 C252 1.331(6) . ?
N204 C256 1.355(6) . ?
N205 C261 1.345(8) . ?
N205 C257 1.345(8) . ?
N206 C271 1.325(9) . ?
N206 C275 1.374(8) . ?
N207 C276 1.349(7) . ?
N207 C280 1.371(10) . ?
C100 C101 1.398(10) . ?
C100 C104 1.454(9) . ?
C101 C102 1.435(9) . ?
C102 C103 1.433(9) . ?
C103 C104 1.445(9) . ?
C104 C105 1.374(9) . ?
C105 C106 1.242(9) . ?
C106 C108 1.397(9) . ?
C107 C108 1.396(9) . ?
C108 C109 1.409(9) . ?
C109 C110 1.402(11) . ?
C110 C111 1.388(10) . ?
C111 C112 1.500(10) . ?
C112 C113 1.384(10) . ?
C113 C114 1.410(12) . ?
C114 C115 1.376(14) . ?
C115 C116 1.406(13) . ?
C117 C120 1.525(9) . ?
C118 C122 1.509(9) . ?
C119 C124 1.513(8) . ?
C120 C121 1.379(9) . ?
C120 C125 1.403(8) . ?
C121 C122 1.378(10) . ?
C122 C123 1.377(10) . ?
C123 C124 1.385(9) . ?
C124 C125 1.398(8) . ?
C125 C126 1.489(8) . ?
C126 C127 1.397(9) . ?
C127 C128 1.402(9) . ?
C128 C129 1.369(11) . ?
C129 C130 1.377(10) . ?
C130 C131 1.467(10) . ?
C131 C132 1.410(9) . ?
C132 C133 1.379(12) . ?
C133 C134 1.366(13) . ?
C134 C135 1.417(11) . ?
C135 C136 1.465(12) . ?
C136 C137 1.407(12) . ?
C136 C141 1.438(12) . ?
C137 C138 1.385(13) . ?
C137 C144 1.519(14) . ?
C138 C139 1.381(16) . ?
C139 C140 1.398(15) . ?
C139 C143 1.550(14) . ?
C140 C141 1.389(13) . ?
C141 C142 1.476(12) . ?
C145 C149 1.410(9) . ?
C145 C146 1.430(9) . ?
C146 C147 1.448(12) . ?
C147 C148 1.408(12) . ?
C148 C149 1.458(8) . ?
C149 C150 1.404(9) . ?
C150 C151 1.211(9) . ?
C151 C153 1.433(9) . ?
C152 C153 1.414(8) . ?
C153 C154 1.379(9) . ?
C154 C155 1.383(10) . ?
C155 C156 1.409(9) . ?
C156 C157 1.471(9) . ?
C157 C158 1.391(8) . ?
C158 C159 1.394(11) . ?
C159 C160 1.382(11) . ?
C160 C161 1.381(9) . ?
C162 C169 1.500(9) . ?
C163 C167 1.524(9) . ?
C164 C165 1.495(9) . ?
C165 C170 1.397(9) . ?
C165 C166 1.412(9) . ?
C166 C167 1.377(10) . ?
C167 C168 1.391(10) . ?
C168 C169 1.385(9) . ?
C169 C170 1.425(9) . ?
C170 C171 1.476(8) . ?
C171 C172 1.400(8) . ?
C172 C173 1.388(9) . ?
C173 C174 1.378(8) . ?
C174 C175 1.371(7) . ?
C175 C176 1.496(7) . ?
C176 C177 1.369(8) . ?
C177 C178 1.383(8) . ?
C178 C179 1.409(9) . ?
C179 C180 1.374(8) . ?
C180 C181 1.511(8) . ?
C181 C186 1.391(8) . ?
C181 C182 1.418(9) . ?
C182 C183 1.396(9) . ?
C182 C189 1.512(9) . ?
C183 C184 1.398(10) . ?
C184 C185 1.385(10) . ?
C184 C188 1.527(10) . ?
C185 C186 1.378(9) . ?
C186 C187 1.529(10) . ?
C200 C201 1.424(8) . ?
C200 C204 1.437(7) . ?
C201 C202 1.442(9) . ?
C202 C203 1.420(9) . ?
C203 C204 1.422(9) . ?
C204 C205 1.441(8) . ?
C205 C206 1.171(9) . ?
C206 C208 1.466(10) . ?
C207 C208 1.363(12) . ?
C208 C209 1.428(9) . ?
C209 C210 1.419(12) . ?
C210 C211 1.354(13) . ?
C211 C212 1.512(11) . ?
C212 C213 1.414(11) . ?
C213 C214 1.377(14) . ?
C214 C215 1.345(15) . ?
C215 C216 1.385(12) . ?
C217 C224 1.59(2) . ?
C218 C222 1.326(19) . ?
C219 C220 1.538(10) . ?
C220 C221 1.301(17) . ?
C220 C225 1.342(16) . ?
C221 C222 1.392(13) . ?
C222 C223 1.392(16) . ?
C223 C224 1.358(16) . ?
C224 C225 1.503(11) . ?
C225 C226 1.66(2) . ?
C226 C227 1.386(17) . ?
C227 C228 1.35(3) . ?
C228 C229 1.47(2) . ?
C229 C230 1.369(14) . ?
C230 C231 1.531(19) . ?
C231 C232 1.41(2) . ?
C232 C233 1.43(2) . ?
C233 C234 1.338(15) . ?
C234 C235 1.387(14) . ?
C235 C236 1.462(14) . ?
C236 C237 1.408(11) . ?
C236 C241 1.411(14) . ?
C237 C238 1.404(18) . ?
C237 C244 1.554(19) . ?
C238 C239 1.39(2) . ?
C239 C240 1.421(18) . ?
C239 C243 1.545(19) . ?
C240 C241 1.392(13) . ?
C241 C242 1.502(12) . ?
C245 C246 1.443(8) . ?
C245 C249 1.449(8) . ?
C246 C247 1.409(9) . ?
C247 C248 1.424(8) . ?
C248 C249 1.446(8) . ?
C249 C250 1.416(8) . ?
C250 C251 1.186(8) . ?
C251 C253 1.453(7) . ?
C252 C253 1.396(7) . ?
C253 C254 1.387(7) . ?
C254 C255 1.378(8) . ?
C255 C256 1.400(8) . ?
C256 C257 1.482(7) . ?
C257 C258 1.394(7) . ?
C258 C259 1.392(9) . ?
C259 C260 1.371(11) . ?
C260 C261 1.361(9) . ?
C262 C269 1.515(11) . ?
C263 C267 1.508(11) . ?
C264 C265 1.493(8) . ?
C265 C270 1.392(10) . ?
C265 C266 1.404(10) . ?
C266 C267 1.419(9) . ?
C267 C268 1.348(11) . ?
C268 C269 1.413(10) . ?
C269 C270 1.402(8) . ?
C270 C271 1.494(9) . ?
C271 C272 1.394(9) . ?
C272 C273 1.361(11) . ?
C273 C274 1.386(11) . ?
C274 C275 1.400(8) . ?
C275 C276 1.479(10) . ?
C276 C277 1.441(10) . ?
C277 C278 1.412(11) . ?
C278 C279 1.368(10) . ?
C279 C280 1.405(11) . ?
C280 C281 1.501(9) . ?
C281 C286 1.371(10) . ?
C281 C282 1.387(11) . ?
C282 C283 1.407(13) . ?
C282 C289 1.563(16) . ?
C283 C284 1.380(15) . ?
C284 C285 1.361(11) . ?
C284 C288 1.541(11) . ?
C285 C286 1.373(9) . ?
C286 C287 1.532(9) . ?

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
N106 Cu1 N105 128.15(19) . . ?
N106 Cu1 N104 125.76(18) . . ?
N105 Cu1 N104 82.1(2) . . ?
N106 Cu1 N107 80.51(17) . . ?
N105 Cu1 N107 132.85(18) . . ?
N104 Cu1 N107 112.77(18) . . ?
N101 Cu2 N102 132.8(3) . . ?
N101 Cu2 N103 131.5(2) . . ?
N102 Cu2 N103 80.4(2) . . ?
N101 Cu2 N100 82.0(2) . . ?
N102 Cu2 N100 124.04(19) . . ?
N103 Cu2 N100 109.7(2) . . ?
N205 Cu3 N206 130.8(2) . . ?
N205 Cu3 N207 135.4(2) . . ?
N206 Cu3 N207 80.9(2) . . ?
N205 Cu3 N204 81.29(18) . . ?
N206 Cu3 N204 112.13(18) . . ?
N207 Cu3 N204 119.0(2) . . ?
N202 Cu4 N201 138.1(3) . . ?
N202 Cu4 N203 78.7(4) . . ?
N201 Cu4 N203 124.3(3) . . ?
N202 Cu4 N200 119.2(3) . . ?
N201 Cu4 N200 82.0(3) . . ?
N203 Cu4 N200 119.6(2) . . ?
C147 Fe1 C100 104.3(3) . . ?
C147 Fe1 C148 40.4(3) . . ?
C100 Fe1 C148 118.0(3) . . ?
C147 Fe1 C145 69.3(3) . . ?
C100 Fe1 C145 161.7(3) . . ?
C148 Fe1 C145 68.9(3) . . ?
C147 Fe1 C149 69.3(3) . . ?
C100 Fe1 C149 155.1(3) . . ?
C148 Fe1 C149 41.8(2) . . ?
C145 Fe1 C149 40.3(3) . . ?
C147 Fe1 C103 156.7(3) . . ?
C100 Fe1 C103 69.0(2) . . ?
C148 Fe1 C103 162.5(3) . . ?
C145 Fe1 C103 109.8(2) . . ?
C149 Fe1 C103 126.0(2) . . ?
C147 Fe1 C104 118.9(3) . . ?
C100 Fe1 C104 41.7(2) . . ?
C148 Fe1 C104 153.9(3) . . ?
C145 Fe1 C104 125.2(2) . . ?
C149 Fe1 C104 162.5(2) . . ?
C103 Fe1 C104 41.3(2) . . ?
C147 Fe1 C101 121.7(3) . . ?
C100 Fe1 C101 39.9(3) . . ?
C148 Fe1 C101 106.1(3) . . ?
C145 Fe1 C101 157.9(3) . . ?
C149 Fe1 C101 121.8(3) . . ?
C103 Fe1 C101 68.2(2) . . ?
C104 Fe1 C101 68.8(2) . . ?
C147 Fe1 C146 41.5(3) . . ?
C100 Fe1 C146 123.4(3) . . ?
C148 Fe1 C146 68.6(3) . . ?
C145 Fe1 C146 40.7(2) . . ?
C149 Fe1 C146 68.5(3) . . ?
C103 Fe1 C146 122.5(3) . . ?
C104 Fe1 C146 106.6(3) . . ?
C101 Fe1 C146 159.3(3) . . ?
C147 Fe1 C102 159.4(3) . . ?
C100 Fe1 C102 68.2(3) . . ?
C148 Fe1 C102 124.6(3) . . ?
C145 Fe1 C102 123.5(2) . . ?
C149 Fe1 C102 108.9(2) . . ?
C103 Fe1 C102 40.5(2) . . ?
C104 Fe1 C102 69.1(2) . . ?
C101 Fe1 C102 40.5(3) . . ?
C146 Fe1 C102 158.5(3) . . ?
C200 Fe2 C249 124.6(2) . . ?
C200 Fe2 C247 123.9(2) . . ?
C249 Fe2 C247 68.9(2) . . ?
C200 Fe2 C203 68.9(2) . . ?
C249 Fe2 C203 155.0(3) . . ?
C247 Fe2 C203 123.9(2) . . ?
C200 Fe2 C245 160.4(2) . . ?
C249 Fe2 C245 41.6(2) . . ?
C247 Fe2 C245 68.8(2) . . ?
C203 Fe2 C245 118.6(3) . . ?
C200 Fe2 C204 41.1(2) . . ?
C249 Fe2 C204 162.6(2) . . ?
C247 Fe2 C204 109.0(2) . . ?
C203 Fe2 C204 40.6(2) . . ?
C245 Fe2 C204 155.2(2) . . ?
C200 Fe2 C246 157.9(2) . . ?
C249 Fe2 C246 69.3(2) . . ?
C247 Fe2 C246 40.2(3) . . ?
C203 Fe2 C246 105.7(2) . . ?
C245 Fe2 C246 41.2(2) . . ?
C204 Fe2 C246 121.0(2) . . ?
C200 Fe2 C202 68.8(2) . . ?
C249 Fe2 C202 120.0(3) . . ?
C247 Fe2 C202 159.0(2) . . ?
C203 Fe2 C202 40.5(3) . . ?
C245 Fe2 C202 104.5(3) . . ?
C204 Fe2 C202 68.3(3) . . ?
C246 Fe2 C202 121.9(3) . . ?
C200 Fe2 C201 40.7(2) . . ?
C249 Fe2 C201 106.9(2) . . ?
C247 Fe2 C201 159.2(2) . . ?
C203 Fe2 C201 68.6(2) . . ?
C245 Fe2 C201 122.5(2) . . ?
C204 Fe2 C201 68.5(2) . . ?
C246 Fe2 C201 159.2(3) . . ?
C202 Fe2 C201 41.0(2) . . ?
C200 Fe2 C248 109.4(2) . . ?
C249 Fe2 C248 41.3(2) . . ?
C247 Fe2 C248 40.6(2) . . ?
C203 Fe2 C248 161.5(2) . . ?
C245 Fe2 C248 69.4(2) . . ?
C204 Fe2 C248 126.1(2) . . ?
C246 Fe2 C248 68.5(2) . . ?
C202 Fe2 C248 157.5(2) . . ?
C201 Fe2 C248 123.0(2) . . ?
O2 Cl1 O3 128.2(6) . . ?
O2 Cl1 O4 115.7(5) . . ?
O3 Cl1 O4 113.8(4) . . ?
O2 Cl1 O1 83.4(11) . . ?
O3 Cl1 O1 96.0(10) . . ?
O4 Cl1 O1 107.4(7) . . ?
O5 Cl2 O8 110.6(6) . . ?
O5 Cl2 O6 108.5(6) . . ?
O8 Cl2 O6 111.4(8) . . ?
O5 Cl2 O7 112.4(7) . . ?
O8 Cl2 O7 106.9(5) . . ?
O6 Cl2 O7 107.1(6) . . ?
O12 Cl3 O9 112.3(5) . . ?
O12 Cl3 O10 109.3(5) . . ?
O9 Cl3 O10 111.3(5) . . ?
O12 Cl3 O11 112.6(7) . . ?
O9 Cl3 O11 105.2(6) . . ?
O10 Cl3 O11 105.9(6) . . ?
O16 Cl4 O14 114.1(8) . . ?
O16 Cl4 O13 98.7(11) . . ?
O14 Cl4 O13 106.7(6) . . ?
O16 Cl4 O15 113.4(7) . . ?
O14 Cl4 O15 109.0(7) . . ?
O13 Cl4 O15 114.5(5) . . ?
C107 N100 C111 120.2(6) . . ?
C107 N100 Cu2 126.8(4) . . ?
C111 N100 Cu2 110.8(4) . . ?
C116 N101 C112 116.8(7) . . ?
C116 N101 Cu2 128.7(6) . . ?
C112 N101 Cu2 114.3(5) . . ?
C126 N102 C130 120.6(5) . . ?
C126 N102 Cu2 124.4(4) . . ?
C130 N102 Cu2 114.8(4) . . ?
C135 N103 C131 120.9(7) . . ?
C135 N103 Cu2 124.9(6) . . ?
C131 N103 Cu2 114.3(4) . . ?
C152 N104 C156 120.3(5) . . ?
C152 N104 Cu1 126.9(4) . . ?
C156 N104 Cu1 111.8(4) . . ?
C161 N105 C157 118.9(5) . . ?
C161 N105 Cu1 127.7(4) . . ?
C157 N105 Cu1 113.0(4) . . ?
C180 N106 C176 118.8(5) . . ?
C180 N106 Cu1 124.6(4) . . ?
C176 N106 Cu1 116.5(3) . . ?
C171 N107 C175 120.9(5) . . ?
C171 N107 Cu1 125.0(4) . . ?
C175 N107 Cu1 114.1(3) . . ?
C211 N200 C207 121.7(8) . . ?
C211 N200 Cu4 110.9(6) . . ?
C207 N200 Cu4 126.8(6) . . ?
C212 N201 C216 116.4(8) . . ?
C212 N201 Cu4 114.9(5) . . ?
C216 N201 Cu4 128.5(8) . . ?
C230 N202 C226 117.5(10) . . ?
C230 N202 Cu4 120.3(8) . . ?
C226 N202 Cu4 122.0(11) . . ?
C231 N203 C235 117.1(11) . . ?
C231 N203 Cu4 117.1(9) . . ?
C235 N203 Cu4 125.6(6) . . ?
C252 N204 C256 119.8(4) . . ?
C252 N204 Cu3 127.8(3) . . ?
C256 N204 Cu3 112.2(3) . . ?
C261 N205 C257 117.2(5) . . ?
C261 N205 Cu3 127.5(5) . . ?
C257 N205 Cu3 115.2(3) . . ?
C271 N206 C275 120.4(5) . . ?
C271 N206 Cu3 126.2(4) . . ?
C275 N206 Cu3 113.5(4) . . ?
C276 N207 C280 120.3(6) . . ?
C276 N207 Cu3 114.4(5) . . ?
C280 N207 Cu3 123.5(4) . . ?
C101 C100 C104 108.7(6) . . ?
C101 C100 Fe1 70.7(3) . . ?
C104 C100 Fe1 69.5(3) . . ?
C100 C101 C102 109.6(6) . . ?
C100 C101 Fe1 69.4(4) . . ?
C102 C101 Fe1 71.0(3) . . ?
C103 C102 C101 106.6(6) . . ?
C103 C102 Fe1 68.2(3) . . ?
C101 C102 Fe1 68.5(4) . . ?
C102 C103 C104 109.2(5) . . ?
C102 C103 Fe1 71.3(3) . . ?
C104 C103 Fe1 69.3(3) . . ?
C105 C104 C103 126.1(5) . . ?
C105 C104 C100 128.0(6) . . ?
C103 C104 C100 105.9(6) . . ?
C105 C104 Fe1 123.6(4) . . ?
C103 C104 Fe1 69.3(3) . . ?
C100 C104 Fe1 68.8(3) . . ?
C106 C105 C104 178.8(6) . . ?
C105 C106 C108 175.1(7) . . ?
N100 C107 C108 123.2(6) . . ?
C107 C108 C106 120.3(6) . . ?
C107 C108 C109 116.8(6) . . ?
C106 C108 C109 123.0(6) . . ?
C110 C109 C108 119.8(6) . . ?
C111 C110 C109 118.9(6) . . ?
N100 C111 C110 121.1(7) . . ?
N100 C111 C112 116.4(6) . . ?
C110 C111 C112 122.5(6) . . ?
N101 C112 C113 122.9(7) . . ?
N101 C112 C111 113.7(6) . . ?
C113 C112 C111 123.5(7) . . ?
C112 C113 C114 118.9(8) . . ?
C115 C114 C113 118.7(8) . . ?
C114 C115 C116 118.7(9) . . ?
N101 C116 C115 123.7(9) . . ?
C121 C120 C125 119.2(6) . . ?
C121 C120 C117 120.1(6) . . ?
C125 C120 C117 120.7(6) . . ?
C122 C121 C120 122.2(6) . . ?
C123 C122 C121 117.8(6) . . ?
C123 C122 C118 122.8(7) . . ?
C121 C122 C118 119.4(7) . . ?
C122 C123 C124 122.3(6) . . ?
C123 C124 C125 119.0(6) . . ?
C123 C124 C119 120.9(5) . . ?
C125 C124 C119 120.1(5) . . ?
C124 C125 C120 119.4(5) . . ?
C124 C125 C126 120.0(5) . . ?
C120 C125 C126 120.6(5) . . ?
N102 C126 C127 121.7(6) . . ?
N102 C126 C125 116.0(5) . . ?
C127 C126 C125 122.3(6) . . ?
C126 C127 C128 117.5(6) . . ?
C129 C128 C127 120.7(6) . . ?
C128 C129 C130 119.1(6) . . ?
C129 C130 N102 120.4(6) . . ?
C129 C130 C131 124.8(6) . . ?
N102 C130 C131 114.8(6) . . ?
N103 C131 C132 120.8(7) . . ?
N103 C131 C130 115.5(6) . . ?
C132 C131 C130 123.6(7) . . ?
C133 C132 C131 118.6(8) . . ?
C134 C133 C132 120.1(7) . . ?
C133 C134 C135 119.8(8) . . ?
N103 C135 C134 119.8(8) . . ?
N103 C135 C136 118.4(7) . . ?
C134 C135 C136 121.7(7) . . ?
C137 C136 C141 120.1(8) . . ?
C137 C136 C135 121.6(8) . . ?
C141 C136 C135 118.1(7) . . ?
C138 C137 C136 120.0(10) . . ?
C138 C137 C144 119.6(9) . . ?
C136 C137 C144 120.3(9) . . ?
C139 C138 C137 121.1(9) . . ?
C138 C139 C140 118.9(9) . . ?
C138 C139 C143 122.8(10) . . ?
C140 C139 C143 118.1(11) . . ?
C141 C140 C139 123.0(10) . . ?
C140 C141 C136 116.9(9) . . ?
C140 C141 C142 121.5(9) . . ?
C136 C141 C142 121.6(8) . . ?
C149 C145 C146 108.9(6) . . ?
C149 C145 Fe1 69.9(3) . . ?
C146 C145 Fe1 70.2(4) . . ?
C145 C146 C147 107.2(7) . . ?
C145 C146 Fe1 69.0(4) . . ?
C147 C146 Fe1 68.1(4) . . ?
C148 C147 C146 108.3(6) . . ?
C148 C147 Fe1 70.4(4) . . ?
C146 C147 Fe1 70.5(4) . . ?
C147 C148 C149 107.9(7) . . ?
C147 C148 Fe1 69.2(4) . . ?
C149 C148 Fe1 69.2(3) . . ?
C150 C149 C145 127.1(5) . . ?
C150 C149 C148 125.1(6) . . ?
C145 C149 C148 107.6(6) . . ?
C150 C149 Fe1 122.6(4) . . ?
C145 C149 Fe1 69.8(3) . . ?
C148 C149 Fe1 69.1(3) . . ?
C151 C150 C149 179.1(6) . . ?
C150 C151 C153 175.8(6) . . ?
N104 C152 C153 123.1(5) . . ?
C154 C153 C152 117.4(6) . . ?
C154 C153 C151 123.9(6) . . ?
C152 C153 C151 118.7(5) . . ?
C153 C154 C155 119.6(6) . . ?
C154 C155 C156 119.9(6) . . ?
N104 C156 C155 119.7(6) . . ?
N104 C156 C157 115.7(5) . . ?
C155 C156 C157 124.6(5) . . ?
N105 C157 C158 121.5(6) . . ?
N105 C157 C156 116.0(5) . . ?
C158 C157 C156 122.5(6) . . ?
C157 C158 C159 119.0(6) . . ?
C160 C159 C158 118.7(6) . . ?
C161 C160 C159 118.9(7) . . ?
N105 C161 C160 122.9(6) . . ?
C170 C165 C166 118.3(6) . . ?
C170 C165 C164 121.6(6) . . ?
C166 C165 C164 120.0(6) . . ?
C167 C166 C165 122.3(6) . . ?
C166 C167 C168 118.6(6) . . ?
C166 C167 C163 120.9(7) . . ?
C168 C167 C163 120.5(7) . . ?
C169 C168 C167 121.5(6) . . ?
C168 C169 C170 119.3(6) . . ?
C168 C169 C162 120.2(6) . . ?
C170 C169 C162 120.5(6) . . ?
C165 C170 C169 119.8(5) . . ?
C165 C170 C171 121.1(5) . . ?
C169 C170 C171 118.8(5) . . ?
N107 C171 C172 119.7(5) . . ?
N107 C171 C170 116.0(5) . . ?
C172 C171 C170 124.4(5) . . ?
C173 C172 C171 119.5(5) . . ?
C174 C173 C172 119.2(5) . . ?
C175 C174 C173 119.1(5) . . ?
N107 C175 C174 121.6(5) . . ?
N107 C175 C176 115.4(4) . . ?
C174 C175 C176 123.1(5) . . ?
N106 C176 C177 122.4(5) . . ?
N106 C176 C175 113.4(4) . . ?
C177 C176 C175 124.2(5) . . ?
C176 C177 C178 119.0(5) . . ?
C177 C178 C179 119.3(5) . . ?
C180 C179 C178 118.3(5) . . ?
N106 C180 C179 122.2(5) . . ?
N106 C180 C181 114.2(5) . . ?
C179 C180 C181 123.6(5) . . ?
C186 C181 C182 120.6(5) . . ?
C186 C181 C180 120.9(5) . . ?
C182 C181 C180 118.3(5) . . ?
C183 C182 C181 118.3(6) . . ?
C183 C182 C189 120.6(6) . . ?
C181 C182 C189 121.1(6) . . ?
C182 C183 C184 121.3(6) . . ?
C185 C184 C183 118.2(6) . . ?
C185 C184 C188 120.6(7) . . ?
C183 C184 C188 121.2(7) . . ?
C186 C185 C184 122.7(6) . . ?
C185 C186 C181 118.8(6) . . ?
C185 C186 C187 120.8(6) . . ?
C181 C186 C187 120.3(6) . . ?
C201 C200 C204 108.1(5) . . ?
C201 C200 Fe2 70.5(3) . . ?
C204 C200 Fe2 70.0(3) . . ?
C200 C201 C202 107.7(5) . . ?
C200 C201 Fe2 68.8(3) . . ?
C202 C201 Fe2 69.4(3) . . ?
C203 C202 C201 107.9(6) . . ?
C203 C202 Fe2 69.3(3) . . ?
C201 C202 Fe2 69.6(3) . . ?
C202 C203 C204 108.6(5) . . ?
C202 C203 Fe2 70.2(3) . . ?
C204 C203 Fe2 70.0(3) . . ?
C203 C204 C200 107.8(5) . . ?
C203 C204 C205 127.1(5) . . ?
C200 C204 C205 124.7(5) . . ?
C203 C204 Fe2 69.3(3) . . ?
C200 C204 Fe2 68.9(3) . . ?
C205 C204 Fe2 121.4(4) . . ?
C206 C205 C204 178.3(7) . . ?
C205 C206 C208 171.5(7) . . ?
N200 C207 C208 123.1(7) . . ?
C207 C208 C209 117.4(7) . . ?
C207 C208 C206 120.2(6) . . ?
C209 C208 C206 122.4(8) . . ?
C210 C209 C208 115.9(9) . . ?
C211 C210 C209 123.2(7) . . ?
N200 C211 C210 118.5(7) . . ?
N200 C211 C212 116.2(9) . . ?
C210 C211 C212 125.3(7) . . ?
N201 C212 C213 124.4(8) . . ?
N201 C212 C211 115.7(6) . . ?
C213 C212 C211 119.5(9) . . ?
C214 C213 C212 117.1(12) . . ?
C215 C214 C213 119.7(9) . . ?
C214 C215 C216 119.8(9) . . ?
N201 C216 C215 122.5(11) . . ?
C221 C220 C225 118.5(10) . . ?
C221 C220 C219 125.0(11) . . ?
C225 C220 C219 116.1(11) . . ?
C220 C221 C222 132.9(15) . . ?
C218 C222 C221 140.1(15) . . ?
C218 C222 C223 114.0(13) . . ?
C221 C222 C223 105.3(13) . . ?
C224 C223 C222 131.3(9) . . ?
C223 C224 C225 113.1(10) . . ?
C223 C224 C217 130.0(10) . . ?
C225 C224 C217 116.3(12) . . ?
C220 C225 C224 118.0(11) . . ?
C220 C225 C226 127.2(8) . . ?
C224 C225 C226 114.7(9) . . ?
C227 C226 N202 117.9(16) . . ?
C227 C226 C225 121.1(14) . . ?
N202 C226 C225 120.7(10) . . ?
C228 C227 C226 123.2(18) . . ?
C227 C228 C229 120.2(13) . . ?
C230 C229 C228 112.5(17) . . ?
N202 C230 C229 128.5(15) . . ?
N202 C230 C231 110.7(9) . . ?
C229 C230 C231 120.8(14) . . ?
N203 C231 C232 123.0(14) . . ?
N203 C231 C230 113.1(12) . . ?
C232 C231 C230 123.9(10) . . ?
C231 C232 C233 120.1(11) . . ?
C234 C233 C232 114.0(13) . . ?
C233 C234 C235 125.5(13) . . ?
N203 C235 C234 119.6(10) . . ?
N203 C235 C236 114.1(8) . . ?
C234 C235 C236 126.2(10) . . ?
C237 C236 C241 118.5(10) . . ?
C237 C236 C235 119.4(10) . . ?
C241 C236 C235 122.0(8) . . ?
C238 C237 C236 119.5(13) . . ?
C238 C237 C244 121.5(10) . . ?
C236 C237 C244 118.8(11) . . ?
C239 C238 C237 122.4(11) . . ?
C238 C239 C240 117.5(12) . . ?
C238 C239 C243 125.2(14) . . ?
C240 C239 C243 116.5(18) . . ?
C241 C240 C239 120.8(14) . . ?
C240 C241 C236 120.8(10) . . ?
C240 C241 C242 117.8(11) . . ?
C236 C241 C242 121.2(8) . . ?
C246 C245 C249 107.3(5) . . ?
C246 C245 Fe2 69.7(3) . . ?
C249 C245 Fe2 69.1(3) . . ?
C247 C246 C245 108.1(5) . . ?
C247 C246 Fe2 69.5(3) . . ?
C245 C246 Fe2 69.1(3) . . ?
C246 C247 C248 109.7(5) . . ?
C246 C247 Fe2 70.3(3) . . ?
C248 C247 Fe2 70.4(3) . . ?
C247 C248 C249 107.3(5) . . ?
C247 C248 Fe2 69.0(3) . . ?
C249 C248 Fe2 68.6(3) . . ?
C250 C249 C248 126.3(5) . . ?
C250 C249 C245 126.0(5) . . ?
C248 C249 C245 107.6(5) . . ?
C250 C249 Fe2 124.6(4) . . ?
C248 C249 Fe2 70.1(3) . . ?
C245 C249 Fe2 69.4(3) . . ?
C251 C250 C249 177.4(6) . . ?
C250 C251 C253 177.5(6) . . ?
N204 C252 C253 122.3(4) . . ?
C254 C253 C252 118.4(5) . . ?
C254 C253 C251 123.1(5) . . ?
C252 C253 C251 118.5(4) . . ?
C255 C254 C253 119.4(5) . . ?
C254 C255 C256 119.6(5) . . ?
N204 C256 C255 120.5(4) . . ?
N204 C256 C257 115.5(5) . . ?
C255 C256 C257 124.0(5) . . ?
N205 C257 C258 123.0(5) . . ?
N205 C257 C256 115.0(4) . . ?
C258 C257 C256 122.0(5) . . ?
C259 C258 C257 117.5(6) . . ?
C260 C259 C258 119.5(6) . . ?
C261 C260 C259 119.2(6) . . ?
N205 C261 C260 123.4(7) . . ?
C270 C265 C266 118.9(6) . . ?
C270 C265 C264 122.0(6) . . ?
C266 C265 C264 119.0(7) . . ?
C265 C266 C267 121.0(7) . . ?
C268 C267 C266 118.0(7) . . ?
C268 C267 C263 124.0(6) . . ?
C266 C267 C263 117.9(7) . . ?
C267 C268 C269 123.1(6) . . ?
C270 C269 C268 118.0(6) . . ?
C270 C269 C262 122.0(6) . . ?
C268 C269 C262 120.1(6) . . ?
C265 C270 C269 120.8(6) . . ?
C265 C270 C271 119.5(5) . . ?
C269 C270 C271 119.7(6) . . ?
N206 C271 C272 120.5(7) . . ?
N206 C271 C270 114.6(5) . . ?
C272 C271 C270 124.9(7) . . ?
C273 C272 C271 119.9(7) . . ?
C272 C273 C274 121.0(6) . . ?
C273 C274 C275 117.1(7) . . ?
N206 C275 C274 121.1(6) . . ?
N206 C275 C276 115.4(5) . . ?
C274 C275 C276 123.5(6) . . ?
N207 C276 C277 120.1(7) . . ?
N207 C276 C275 114.7(6) . . ?
C277 C276 C275 125.0(5) . . ?
C278 C277 C276 119.5(6) . . ?
C279 C278 C277 118.2(7) . . ?
C278 C279 C280 121.2(8) . . ?
N207 C280 C279 120.6(6) . . ?
N207 C280 C281 111.8(7) . . ?
C279 C280 C281 127.5(7) . . ?
C286 C281 C282 120.5(7) . . ?
C286 C281 C280 119.2(6) . . ?
C282 C281 C280 120.2(8) . . ?
C281 C282 C283 119.0(9) . . ?
C281 C282 C289 117.7(10) . . ?
C283 C282 C289 122.9(9) . . ?
C284 C283 C282 119.8(8) . . ?
C285 C284 C283 119.3(7) . . ?
C285 C284 C288 120.5(10) . . ?
C283 C284 C288 120.1(9) . . ?
C284 C285 C286 122.1(8) . . ?
C281 C286 C285 119.3(6) . . ?
C281 C286 C287 122.3(6) . . ?
C285 C286 C287 118.4(7) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.286
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.103

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 1.000 786 239 ' '
2 0.096 0.250 0.614 1167 396 ' '
3 0.158 0.750 0.639 1167 393 ' '
4 0.500 0.500 0.500 786 240 ' '
5 0.239 0.044 0.454 11 2 ' '
6 0.260 0.544 0.046 11 2 ' '
7 0.739 0.456 0.954 11 2 ' '
8 0.760 0.956 0.546 11 2 ' '
_platon_squeeze_details          
;
The packing of the crystal shows sizeable solvent channels containing significant 
amounts of diffuse electron density, accounted for by disordered solvent which 
could not be modelled as discrete molecules. This includes a minimum of 5 highly 
disordered acetonitrile molecules that could be located in the asymmetric unit, but 
were too disordered to refine. As such, PLATON SQUEEZE was employed to calculate 
the contribution to the diffraction from the solvent channels and thereby produced a 
set of solvent-free diffraction intensities. 

SQUEEZE estimated 8 voids with a total contribution of approximately 1276 electrons 
per unit cell. Due to this being a monoclinic space group with 4 asymmetric units per 
unit cell, this amounts to approximately 1276/4 = 319 electrons per asymmetric unit. 
This can be accounted for by 10 molecules of acetonitrile (10x22 = 220) and 10 
molecules of water (10x10 = 100) per asymmetric unit.
;
####################################################################### 
# 
# 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_c:\users\sscott\desktop\sos198\struct\tmp\sos198
_database_code_depnum_ccdc_archive 'CCDC 1046339'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H15 Fe I N2'
_chemical_formula_weight         490.11

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'
N N 0.0311 0.0180 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   5.82160(10)
_cell_length_b                   15.6040(4)
_cell_length_c                   19.8079(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.300(2)
_cell_angle_gamma                90.00
_cell_volume                     1798.89(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13457
_cell_measurement_theta_min      3.6040
_cell_measurement_theta_max      76.1580

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4125
_exptl_crystal_size_mid          0.2212
_exptl_crystal_size_min          0.1068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    20.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.10736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22565
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         77.40
_reflns_number_total             3773
_reflns_number_gt                3526
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1186P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3773
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.46565(4) 0.419786(14) 0.229519(12) 0.01951(16) Uani 1 1 d . . .
Fe1 Fe 0.36214(9) 0.63372(3) 0.14770(3) 0.01077(17) Uani 1 1 d . . .
N1 N 0.6978(6) 0.4333(2) 0.46346(17) 0.0154(6) Uani 1 1 d . . .
N2 N 1.1460(6) 0.2824(2) 0.50734(19) 0.0212(7) Uani 1 1 d . . .
C1 C 0.1188(6) 0.5390(2) 0.1498(2) 0.0168(7) Uani 1 1 d . . .
H1 H 0.0016 0.5341 0.1822 0.020 Uiso 1 1 calc R . .
C2 C 0.1030(7) 0.5838(2) 0.0872(2) 0.0180(8) Uani 1 1 d . . .
H2 H -0.0288 0.6132 0.0700 0.022 Uiso 1 1 calc R . .
C3 C 0.3194(8) 0.5772(2) 0.0546(2) 0.0195(8) Uani 1 1 d . . .
H3 H 0.3565 0.6019 0.0124 0.023 Uiso 1 1 calc R . .
C4 C 0.4692(6) 0.5270(2) 0.0966(2) 0.0168(7) Uani 1 1 d . . .
H4 H 0.6238 0.5123 0.0874 0.020 Uiso 1 1 calc R . .
C5 C 0.3448(6) 0.5028(2) 0.15485(18) 0.0135(7) Uani 1 1 d . . .
C6 C 0.3050(6) 0.7135(2) 0.22796(19) 0.0143(7) Uani 1 1 d . . .
H6 H 0.1940 0.7053 0.2618 0.017 Uiso 1 1 calc R . .
C7 C 0.2705(6) 0.7584(2) 0.1661(2) 0.0166(7) Uani 1 1 d . . .
H7 H 0.1318 0.7854 0.1515 0.020 Uiso 1 1 calc R . .
C8 C 0.4795(6) 0.7561(2) 0.12962(19) 0.0167(7) Uani 1 1 d . . .
H8 H 0.5041 0.7814 0.0868 0.020 Uiso 1 1 calc R . .
C9 C 0.6441(6) 0.7092(2) 0.16883(19) 0.0157(7) Uani 1 1 d . . .
H9 H 0.7978 0.6974 0.1568 0.019 Uiso 1 1 calc R . .
C10 C 0.5358(6) 0.6830(2) 0.23013(18) 0.0139(6) Uani 1 1 d . . .
C11 C 0.6449(6) 0.6334(2) 0.2829(2) 0.0152(7) Uani 1 1 d . . .
C12 C 0.7334(7) 0.5895(2) 0.3254(2) 0.0158(8) Uani 1 1 d . . .
C13 C 0.6536(6) 0.4968(3) 0.4211(2) 0.0178(7) Uani 1 1 d . . .
H13 H 0.5069 0.5233 0.4228 0.021 Uiso 1 1 calc R . .
C14 C 0.8091(6) 0.5277(2) 0.37389(18) 0.0129(7) Uani 1 1 d . . .
C15 C 1.0300(6) 0.4906(3) 0.37518(19) 0.0168(7) Uani 1 1 d . . .
H15 H 1.1441 0.5105 0.3454 0.020 Uiso 1 1 calc R . .
C16 C 1.0790(7) 0.4250(2) 0.4202(2) 0.0154(7) Uani 1 1 d . . .
H16 H 1.2273 0.3996 0.4218 0.018 Uiso 1 1 calc R . .
C17 C 0.9091(6) 0.3965(2) 0.46310(18) 0.0131(6) Uani 1 1 d . . .
C18 C 0.9431(6) 0.3232(2) 0.50970(18) 0.0152(7) Uani 1 1 d . . .
C19 C 0.7679(7) 0.2983(2) 0.5532(2) 0.0192(7) Uani 1 1 d . . .
H19 H 0.6261 0.3284 0.5533 0.023 Uiso 1 1 calc R . .
C20 C 0.8050(7) 0.2291(3) 0.5962(2) 0.0218(8) Uani 1 1 d . . .
H20 H 0.6898 0.2112 0.6263 0.026 Uiso 1 1 calc R . .
C21 C 1.0149(8) 0.1866(3) 0.5940(2) 0.0282(9) Uani 1 1 d . . .
H21 H 1.0462 0.1390 0.6226 0.034 Uiso 1 1 calc R . .
C22 C 1.1773(8) 0.2154(3) 0.5490(2) 0.0261(9) Uani 1 1 d . . .
H22 H 1.3197 0.1858 0.5477 0.031 Uiso 1 1 calc R . .


_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
I1 C5 2.077(4) . ?
Fe1 C1 2.048(4) . ?
Fe1 C10 2.050(4) . ?
Fe1 C5 2.051(4) . ?
Fe1 C6 2.052(4) . ?
Fe1 C7 2.053(4) . ?
Fe1 C4 2.053(4) . ?
Fe1 C3 2.054(4) . ?
Fe1 C9 2.056(4) . ?
Fe1 C2 2.058(4) . ?
Fe1 C8 2.063(4) . ?
N1 C13 1.320(5) . ?
N1 C17 1.357(5) . ?
N2 C22 1.342(6) . ?
N2 C18 1.343(5) . ?
C1 C2 1.425(6) . ?
C1 C5 1.433(5) . ?
C2 C3 1.432(6) . ?
C3 C4 1.425(6) . ?
C4 C5 1.428(5) . ?
C6 C7 1.422(5) . ?
C6 C10 1.425(5) . ?
C7 C8 1.430(5) . ?
C8 C9 1.422(5) . ?
C9 C10 1.440(5) . ?
C10 C11 1.437(5) . ?
C11 C12 1.192(6) . ?
C12 C14 1.424(5) . ?
C13 C14 1.402(5) . ?
C14 C15 1.410(5) . ?
C15 C16 1.383(6) . ?
C16 C17 1.391(5) . ?
C17 C18 1.481(5) . ?
C18 C19 1.405(5) . ?
C19 C20 1.389(6) . ?
C20 C21 1.392(7) . ?
C21 C22 1.389(7) . ?

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
C1 Fe1 C10 125.66(15) . . ?
C1 Fe1 C5 40.93(14) . . ?
C10 Fe1 C5 110.05(14) . . ?
C1 Fe1 C6 107.30(15) . . ?
C10 Fe1 C6 40.66(14) . . ?
C5 Fe1 C6 122.81(15) . . ?
C1 Fe1 C7 119.84(15) . . ?
C10 Fe1 C7 68.20(15) . . ?
C5 Fe1 C7 156.76(15) . . ?
C6 Fe1 C7 40.53(15) . . ?
C1 Fe1 C4 69.08(14) . . ?
C10 Fe1 C4 123.18(16) . . ?
C5 Fe1 C4 40.72(14) . . ?
C6 Fe1 C4 158.51(16) . . ?
C7 Fe1 C4 159.96(16) . . ?
C1 Fe1 C3 68.84(16) . . ?
C10 Fe1 C3 157.42(16) . . ?
C5 Fe1 C3 68.22(15) . . ?
C6 Fe1 C3 159.61(17) . . ?
C7 Fe1 C3 122.67(16) . . ?
C4 Fe1 C3 40.61(16) . . ?
C1 Fe1 C9 163.48(16) . . ?
C10 Fe1 C9 41.05(14) . . ?
C5 Fe1 C9 126.69(14) . . ?
C6 Fe1 C9 68.73(14) . . ?
C7 Fe1 C9 68.28(15) . . ?
C4 Fe1 C9 108.39(15) . . ?
C3 Fe1 C9 120.59(16) . . ?
C1 Fe1 C2 40.61(16) . . ?
C10 Fe1 C2 161.28(17) . . ?
C5 Fe1 C2 68.08(14) . . ?
C6 Fe1 C2 123.42(16) . . ?
C7 Fe1 C2 105.77(15) . . ?
C4 Fe1 C2 68.46(15) . . ?
C3 Fe1 C2 40.78(17) . . ?
C9 Fe1 C2 155.05(16) . . ?
C1 Fe1 C8 154.65(16) . . ?
C10 Fe1 C8 68.38(15) . . ?
C5 Fe1 C8 162.11(15) . . ?
C6 Fe1 C8 68.46(15) . . ?
C7 Fe1 C8 40.66(15) . . ?
C4 Fe1 C8 124.04(15) . . ?
C3 Fe1 C8 106.00(16) . . ?
C9 Fe1 C8 40.39(15) . . ?
C2 Fe1 C8 119.38(15) . . ?
C13 N1 C17 118.5(3) . . ?
C22 N2 C18 117.0(4) . . ?
C2 C1 C5 107.2(3) . . ?
C2 C1 Fe1 70.1(2) . . ?
C5 C1 Fe1 69.6(2) . . ?
C1 C2 C3 108.5(4) . . ?
C1 C2 Fe1 69.3(2) . . ?
C3 C2 Fe1 69.5(2) . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 Fe1 69.7(2) . . ?
C2 C3 Fe1 69.7(2) . . ?
C3 C4 C5 107.6(3) . . ?
C3 C4 Fe1 69.7(2) . . ?
C5 C4 Fe1 69.5(2) . . ?
C4 C5 C1 108.7(3) . . ?
C4 C5 Fe1 69.7(2) . . ?
C1 C5 Fe1 69.4(2) . . ?
C4 C5 I1 124.8(3) . . ?
C1 C5 I1 126.2(3) . . ?
Fe1 C5 I1 130.85(18) . . ?
C7 C6 C10 107.8(3) . . ?
C7 C6 Fe1 69.7(2) . . ?
C10 C6 Fe1 69.6(2) . . ?
C6 C7 C8 108.5(3) . . ?
C6 C7 Fe1 69.7(2) . . ?
C8 C7 Fe1 70.0(2) . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 Fe1 69.6(2) . . ?
C7 C8 Fe1 69.3(2) . . ?
C8 C9 C10 107.7(3) . . ?
C8 C9 Fe1 70.1(2) . . ?
C10 C9 Fe1 69.3(2) . . ?
C6 C10 C11 127.0(3) . . ?
C6 C10 C9 108.0(3) . . ?
C11 C10 C9 124.9(3) . . ?
C6 C10 Fe1 69.7(2) . . ?
C11 C10 Fe1 125.4(3) . . ?
C9 C10 Fe1 69.7(2) . . ?
C12 C11 C10 177.5(4) . . ?
C11 C12 C14 170.7(4) . . ?
N1 C13 C14 124.3(3) . . ?
C13 C14 C15 116.7(3) . . ?
C13 C14 C12 119.3(3) . . ?
C15 C14 C12 123.9(3) . . ?
C16 C15 C14 119.4(3) . . ?
C15 C16 C17 119.4(3) . . ?
N1 C17 C16 121.6(4) . . ?
N1 C17 C18 115.6(3) . . ?
C16 C17 C18 122.7(3) . . ?
N2 C18 C19 122.8(4) . . ?
N2 C18 C17 116.7(3) . . ?
C19 C18 C17 120.5(3) . . ?
C20 C19 C18 119.1(4) . . ?
C19 C20 C21 118.4(4) . . ?
C22 C21 C20 118.5(4) . . ?
N2 C22 C21 124.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        77.40
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.333
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.238
####################################################################### 
# 
# 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_sos170
_database_code_depnum_ccdc_archive 'CCDC 1046340'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H22 Fe N4'
_chemical_formula_weight         542.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   15.622(5)
_cell_length_b                   9.169(5)
_cell_length_c                   17.531(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 102.084(5)
_cell_angle_gamma                90.0
_cell_volume                     2455.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.98(14)
_cell_measurement_reflns_used    7158
_cell_measurement_theta_min      3.4730
_cell_measurement_theta_max      76.4850

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2697
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.0396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      99.98(14)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20754
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         26.64
_reflns_number_total             5100
_reflns_number_gt                4321
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1113P)²+2.6419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5100
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.23343(3) -0.39355(5) 0.50769(3) 0.02431(19) Uani 1 1 d . . .
C29 C 0.0454(2) 0.0265(3) 0.22202(19) 0.0234(6) Uani 1 1 d . . .
N3 N 0.09208(18) -0.0187(3) 0.29083(17) 0.0267(6) Uani 1 1 d . . .
N2 N -0.09947(19) 0.4792(3) 0.18066(18) 0.0290(6) Uani 1 1 d . . .
N4 N 0.03994(19) 0.1814(3) 0.11007(18) 0.0299(6) Uani 1 1 d . . .
C10 C -0.2027(2) 0.1660(3) 0.3100(2) 0.0271(6) Uani 1 1 d . . .
H10 H -0.2596 0.1263 0.2928 0.032 Uiso 1 1 calc R . .
C12 C -0.0849(2) 0.3196(3) 0.29128(19) 0.0242(6) Uani 1 1 d . . .
C27 C -0.0795(2) -0.1098(4) 0.2388(2) 0.0286(7) Uani 1 1 d . . .
H27 H -0.1380 -0.1416 0.2203 0.034 Uiso 1 1 calc R . .
N1 N -0.03489(19) 0.2785(3) 0.35928(17) 0.0284(6) Uani 1 1 d . . .
C11 C -0.1700(2) 0.2655(3) 0.26407(19) 0.0256(6) Uani 1 1 d . . .
H11 H -0.2042 0.2964 0.2154 0.031 Uiso 1 1 calc R . .
C9 C -0.1513(2) 0.1242(3) 0.3821(2) 0.0270(7) Uani 1 1 d . . .
C14 C 0.0421(2) 0.4665(4) 0.2661(2) 0.0294(7) Uani 1 1 d . . .
H14 H 0.0784 0.4274 0.3118 0.035 Uiso 1 1 calc R . .
C13 C -0.0464(2) 0.4261(3) 0.24424(19) 0.0243(6) Uani 1 1 d . . .
C30 C 0.0884(2) 0.1316(3) 0.17748(19) 0.0242(6) Uani 1 1 d . . .
C28 C -0.0409(2) -0.0166(4) 0.19411(19) 0.0274(6) Uani 1 1 d . . .
H28 H -0.0728 0.0174 0.1452 0.033 Uiso 1 1 calc R . .
C7 C -0.1828(2) 0.0216(3) 0.4318(2) 0.0268(6) Uani 1 1 d . . .
C23 C -0.1040(2) -0.3370(3) 0.39655(19) 0.0254(6) Uani 1 1 d . . .
C31 C 0.1742(2) 0.1786(4) 0.2061(2) 0.0273(6) Uani 1 1 d . . .
H31 H 0.2077 0.1395 0.2532 0.033 Uiso 1 1 calc R . .
C24 C -0.0701(2) -0.2533(3) 0.35870(19) 0.0246(6) Uani 1 1 d . . .
C26 C -0.0327(2) -0.1574(3) 0.31128(19) 0.0240(6) Uani 1 1 d . . .
C25 C 0.0537(2) -0.1068(3) 0.3345(2) 0.0274(7) Uani 1 1 d . . .
H25 H 0.0867 -0.1367 0.3839 0.033 Uiso 1 1 calc R . .
C18 C -0.1142(2) -0.4942(4) 0.51472(19) 0.0261(6) Uani 1 1 d . . .
H18 H -0.0607 -0.4684 0.5489 0.031 Uiso 1 1 calc R . .
C32 C 0.2096(2) 0.2829(4) 0.1648(2) 0.0318(7) Uani 1 1 d . . .
H32 H 0.2675 0.3173 0.1835 0.038 Uiso 1 1 calc R . .
C16 C 0.0208(3) 0.6201(4) 0.1533(2) 0.0333(7) Uani 1 1 d . . .
H16 H 0.0420 0.6874 0.1203 0.040 Uiso 1 1 calc R . .
C33 C 0.1602(3) 0.3364(4) 0.0963(2) 0.0337(7) Uani 1 1 d . . .
H33 H 0.1830 0.4084 0.0669 0.040 Uiso 1 1 calc R . .
C17 C -0.0667(2) 0.5734(4) 0.1366(2) 0.0318(7) Uani 1 1 d . . .
H17 H -0.1046 0.6111 0.0913 0.038 Uiso 1 1 calc R . .
C6 C -0.2126(2) -0.0664(4) 0.4699(2) 0.0269(6) Uani 1 1 d . . .
C8 C -0.0672(2) 0.1839(4) 0.4035(2) 0.0294(7) Uani 1 1 d . . .
H8 H -0.0315 0.1555 0.4520 0.035 Uiso 1 1 calc R . .
C2 C -0.2754(2) -0.3329(4) 0.60606(19) 0.0279(7) Uani 1 1 d . . .
H2 H -0.2689 -0.3869 0.6532 0.034 Uiso 1 1 calc R . .
C20 C -0.2480(3) -0.6024(3) 0.4655(2) 0.0301(7) Uani 1 1 d . . .
H20 H -0.2985 -0.6619 0.4610 0.036 Uiso 1 1 calc R . .
C15 C 0.0753(2) 0.5644(4) 0.2197(2) 0.0330(7) Uani 1 1 d . . .
H15 H 0.1349 0.5933 0.2333 0.040 Uiso 1 1 calc R . .
C22 C -0.1455(2) -0.4388(3) 0.43733(18) 0.0235(6) Uani 1 1 d . . .
C5 C -0.2510(2) -0.1707(3) 0.51164(19) 0.0239(6) Uani 1 1 d . . .
C21 C -0.2293(2) -0.5052(3) 0.40738(19) 0.0261(6) Uani 1 1 d . . .
H21 H -0.2658 -0.4875 0.3577 0.031 Uiso 1 1 calc R . .
C34 C 0.0757(3) 0.2819(4) 0.0711(2) 0.0338(7) Uani 1 1 d . . .
H34 H 0.0416 0.3182 0.0236 0.041 Uiso 1 1 calc R . .
C19 C -0.1771(2) -0.5940(4) 0.5311(2) 0.0305(7) Uani 1 1 d . . .
H19 H -0.1728 -0.6469 0.5784 0.037 Uiso 1 1 calc R . .
C3 C -0.3474(2) -0.3429(4) 0.5414(2) 0.0265(6) Uani 1 1 d . . .
H3 H -0.3967 -0.4051 0.5380 0.032 Uiso 1 1 calc R . .
C4 C -0.3333(2) -0.2448(3) 0.4830(2) 0.0257(6) Uani 1 1 d . . .
H4 H -0.3712 -0.2301 0.4336 0.031 Uiso 1 1 calc R . .
C1 C -0.2146(2) -0.2284(4) 0.58854(19) 0.0275(7) Uani 1 1 d . . .
H1 H -0.1603 -0.2018 0.6212 0.033 Uiso 1 1 calc R . .


_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 C19 2.042(3) . ?
Fe1 C3 2.044(3) . ?
Fe1 C2 2.046(3) . ?
Fe1 C21 2.047(3) . ?
Fe1 C20 2.048(3) . ?
Fe1 C4 2.049(3) . ?
Fe1 C1 2.052(3) . ?
Fe1 C18 2.059(3) . ?
Fe1 C5 2.065(3) . ?
Fe1 C22 2.071(3) . ?
C29 N3 1.338(4) . ?
C29 C28 1.392(5) . ?
C29 C30 1.486(5) . ?
N3 C25 1.338(5) . ?
N2 C17 1.330(5) . ?
N2 C13 1.334(5) . ?
N4 C34 1.336(5) . ?
N4 C30 1.343(5) . ?
C10 C11 1.384(5) . ?
C10 C9 1.401(5) . ?
C12 N1 1.335(4) . ?
C12 C11 1.406(5) . ?
C12 C13 1.484(5) . ?
C27 C28 1.380(5) . ?
C27 C26 1.396(5) . ?
N1 C8 1.332(5) . ?
C9 C8 1.399(5) . ?
C9 C7 1.438(5) . ?
C14 C15 1.383(5) . ?
C14 C13 1.404(5) . ?
C30 C31 1.398(5) . ?
C7 C6 1.201(5) . ?
C23 C24 1.207(5) . ?
C23 C22 1.413(5) . ?
C31 C32 1.384(5) . ?
C24 C26 1.417(5) . ?
C26 C25 1.405(5) . ?
C18 C19 1.417(5) . ?
C18 C22 1.435(4) . ?
C32 C33 1.375(6) . ?
C16 C15 1.388(6) . ?
C16 C17 1.405(5) . ?
C33 C34 1.395(6) . ?
C6 C5 1.412(5) . ?
C2 C3 1.423(5) . ?
C2 C1 1.427(5) . ?
C20 C19 1.422(6) . ?
C20 C21 1.428(5) . ?
C22 C21 1.439(5) . ?
C5 C4 1.448(5) . ?
C5 C1 1.449(5) . ?
C3 C4 1.414(5) . ?

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
C19 Fe1 C3 120.72(14) . . ?
C19 Fe1 C2 105.99(14) . . ?
C3 Fe1 C2 40.72(14) . . ?
C19 Fe1 C21 68.48(14) . . ?
C3 Fe1 C21 123.21(14) . . ?
C2 Fe1 C21 158.90(14) . . ?
C19 Fe1 C20 40.69(16) . . ?
C3 Fe1 C20 106.22(14) . . ?
C2 Fe1 C20 121.86(14) . . ?
C21 Fe1 C20 40.82(14) . . ?
C19 Fe1 C4 156.69(15) . . ?
C3 Fe1 C4 40.44(14) . . ?
C2 Fe1 C4 68.47(14) . . ?
C21 Fe1 C4 108.10(14) . . ?
C20 Fe1 C4 121.59(15) . . ?
C19 Fe1 C1 122.10(15) . . ?
C3 Fe1 C1 68.94(14) . . ?
C2 Fe1 C1 40.76(14) . . ?
C21 Fe1 C1 159.42(14) . . ?
C20 Fe1 C1 158.14(15) . . ?
C4 Fe1 C1 69.39(14) . . ?
C19 Fe1 C18 40.41(14) . . ?
C3 Fe1 C18 156.43(14) . . ?
C2 Fe1 C18 121.12(14) . . ?
C21 Fe1 C18 68.71(13) . . ?
C20 Fe1 C18 68.49(14) . . ?
C4 Fe1 C18 161.82(13) . . ?
C1 Fe1 C18 106.96(14) . . ?
C19 Fe1 C5 159.83(15) . . ?
C3 Fe1 C5 68.64(13) . . ?
C2 Fe1 C5 68.56(13) . . ?
C21 Fe1 C5 123.50(13) . . ?
C20 Fe1 C5 158.72(15) . . ?
C4 Fe1 C5 41.23(13) . . ?
C1 Fe1 C5 41.22(13) . . ?
C18 Fe1 C5 124.48(14) . . ?
C19 Fe1 C22 68.17(13) . . ?
C3 Fe1 C22 160.79(14) . . ?
C2 Fe1 C22 157.82(14) . . ?
C21 Fe1 C22 40.91(13) . . ?
C20 Fe1 C22 68.57(13) . . ?
C4 Fe1 C22 125.31(13) . . ?
C1 Fe1 C22 122.81(14) . . ?
C18 Fe1 C22 40.67(13) . . ?
C5 Fe1 C22 109.12(13) . . ?
N3 C29 C28 122.3(3) . . ?
N3 C29 C30 117.0(3) . . ?
C28 C29 C30 120.7(3) . . ?
C25 N3 C29 118.6(3) . . ?
C17 N2 C13 118.4(3) . . ?
C34 N4 C30 117.7(3) . . ?
C11 C10 C9 119.6(3) . . ?
N1 C12 C11 122.6(3) . . ?
N1 C12 C13 116.9(3) . . ?
C11 C12 C13 120.5(3) . . ?
C28 C27 C26 120.2(3) . . ?
C8 N1 C12 118.8(3) . . ?
C10 C11 C12 118.2(3) . . ?
C8 C9 C10 117.6(3) . . ?
C8 C9 C7 121.0(3) . . ?
C10 C9 C7 121.4(3) . . ?
C15 C14 C13 118.7(3) . . ?
N2 C13 C14 122.4(3) . . ?
N2 C13 C12 116.8(3) . . ?
C14 C13 C12 120.8(3) . . ?
N4 C30 C31 122.2(3) . . ?
N4 C30 C29 116.7(3) . . ?
C31 C30 C29 121.1(3) . . ?
C27 C28 C29 118.8(3) . . ?
C6 C7 C9 176.4(4) . . ?
C24 C23 C22 177.1(3) . . ?
C32 C31 C30 118.9(3) . . ?
C23 C24 C26 177.5(3) . . ?
C27 C26 C25 116.7(3) . . ?
C27 C26 C24 121.8(3) . . ?
C25 C26 C24 121.6(3) . . ?
N3 C25 C26 123.5(3) . . ?
C19 C18 C22 107.8(3) . . ?
C19 C18 Fe1 69.13(19) . . ?
C22 C18 Fe1 70.08(17) . . ?
C33 C32 C31 119.5(3) . . ?
C15 C16 C17 117.5(3) . . ?
C32 C33 C34 118.0(3) . . ?
N2 C17 C16 123.6(3) . . ?
C7 C6 C5 177.3(4) . . ?
N1 C8 C9 123.2(3) . . ?
C3 C2 C1 108.8(3) . . ?
C3 C2 Fe1 69.54(18) . . ?
C1 C2 Fe1 69.85(19) . . ?
C19 C20 C21 107.7(3) . . ?
C19 C20 Fe1 69.41(19) . . ?
C21 C20 Fe1 69.55(17) . . ?
C14 C15 C16 119.5(3) . . ?
C23 C22 C18 127.6(3) . . ?
C23 C22 C21 125.0(3) . . ?
C18 C22 C21 107.4(3) . . ?
C23 C22 Fe1 126.9(2) . . ?
C18 C22 Fe1 69.24(18) . . ?
C21 C22 Fe1 68.67(18) . . ?
C6 C5 C4 125.5(3) . . ?
C6 C5 C1 127.1(3) . . ?
C4 C5 C1 107.3(3) . . ?
C6 C5 Fe1 125.4(2) . . ?
C4 C5 Fe1 68.80(17) . . ?
C1 C5 Fe1 68.94(17) . . ?
C20 C21 C22 108.0(3) . . ?
C20 C21 Fe1 69.64(19) . . ?
C22 C21 Fe1 70.41(17) . . ?
N4 C34 C33 123.7(3) . . ?
C18 C19 C20 109.0(3) . . ?
C18 C19 Fe1 70.46(18) . . ?
C20 C19 Fe1 69.90(18) . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 Fe1 69.98(18) . . ?
C2 C3 Fe1 69.74(19) . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 Fe1 69.58(18) . . ?
C5 C4 Fe1 69.97(17) . . ?
C2 C1 C5 107.2(3) . . ?
C2 C1 Fe1 69.39(18) . . ?
C5 C1 Fe1 69.85(18) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.64
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_c:\users\sscott\desktop\sos147\struct\tmp\sos147
_database_code_depnum_ccdc_archive 'CCDC 1046341'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Fe N2'
_chemical_formula_weight         364.22

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'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

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

_cell_length_a                   23.8585(13)
_cell_length_b                   6.8313(4)
_cell_length_c                   10.0250(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1633.92(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(13)
_cell_measurement_reflns_used    2917
_cell_measurement_theta_min      3.6870
_cell_measurement_theta_max      76.4930

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    7.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.01(13)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4765
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         76.73
_reflns_number_total             2572
_reflns_number_gt                2341
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0542P)²+0.6445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.067(7)
_refine_ls_number_reflns         2572
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.430263(19) 0.31965(7) 0.54198(7) 0.01556(16) Uani 1 1 d . . .
C18 C 0.69884(14) 1.3850(5) 0.5696(4) 0.0176(8) Uani 1 1 d . . .
C10 C 0.51527(13) 0.3577(5) 0.5247(5) 0.0205(8) Uani 1 1 d . . .
C14 C 0.60261(13) 0.8645(5) 0.5476(6) 0.0196(7) Uani 1 1 d . . .
C5 C 0.39692(14) 0.5935(5) 0.5446(6) 0.0257(7) Uani 1 1 d . . .
H5 H 0.4174 0.7115 0.5325 0.031 Uiso 1 1 calc R . .
C6 C 0.50205(16) 0.2407(7) 0.6403(5) 0.0229(9) Uani 1 1 d . . .
H6 H 0.5113 0.2719 0.7300 0.027 Uiso 1 1 calc R . .
C8 C 0.46754(17) 0.0806(6) 0.4558(5) 0.0224(8) Uani 1 1 d . . .
H8 H 0.4499 -0.0148 0.4010 0.027 Uiso 1 1 calc R . .
C9 C 0.49319(18) 0.2574(6) 0.4107(5) 0.0242(9) Uani 1 1 d . . .
H9 H 0.4952 0.3010 0.3208 0.029 Uiso 1 1 calc R . .
C3 C 0.34555(16) 0.3164(7) 0.5014(5) 0.0241(9) Uani 1 1 d . . .
H3 H 0.3254 0.2164 0.4562 0.029 Uiso 1 1 calc R . .
C17 C 0.66481(14) 1.2006(5) 0.5646(4) 0.0185(8) Uani 1 1 d . . .
C7 C 0.47295(18) 0.0718(7) 0.5976(5) 0.0226(9) Uani 1 1 d . . .
H7 H 0.4593 -0.0300 0.6535 0.027 Uiso 1 1 calc R . .
C2 C 0.35512(17) 0.3274(7) 0.6403(5) 0.0258(9) Uani 1 1 d . . .
H2 H 0.3425 0.2349 0.7044 0.031 Uiso 1 1 calc R . .
C11 C 0.54403(13) 0.5405(6) 0.5272(5) 0.0225(8) Uani 1 1 d . . .
C4 C 0.37147(16) 0.4817(7) 0.4415(5) 0.0242(9) Uani 1 1 d . . .
H4 H 0.3718 0.5121 0.3491 0.029 Uiso 1 1 calc R . .
C1 C 0.38675(17) 0.4996(8) 0.6687(5) 0.0282(9) Uani 1 1 d . . .
H1 H 0.3987 0.5431 0.7541 0.034 Uiso 1 1 calc R . .
C13 C 0.61327(16) 0.9873(6) 0.4375(4) 0.0207(8) Uani 1 1 d . . .
H13 H 0.5977 0.9528 0.3535 0.025 Uiso 1 1 calc R . .
C12 C 0.57064(14) 0.6886(5) 0.5338(7) 0.0226(7) Uani 1 1 d . . .
C15 C 0.62491(17) 0.9208(6) 0.6714(5) 0.0223(8) Uani 1 1 d . . .
H15 H 0.6187 0.8428 0.7484 0.027 Uiso 1 1 calc R . .
N1 N 0.64416(14) 1.1495(5) 0.4457(4) 0.0214(7) Uani 1 1 d . . .
C21 C 0.76021(17) 1.7204(6) 0.5890(5) 0.0259(9) Uani 1 1 d . . .
H21 H 0.7813 1.8374 0.5994 0.031 Uiso 1 1 calc R . .
N2 N 0.72041(14) 1.4333(5) 0.6887(4) 0.0222(7) Uani 1 1 d . . .
C20 C 0.73857(17) 1.6687(6) 0.4656(5) 0.0238(9) Uani 1 1 d . . .
H20 H 0.7450 1.7487 0.3896 0.029 Uiso 1 1 calc R . .
C19 C 0.70737(16) 1.4979(6) 0.4553(4) 0.0226(8) Uani 1 1 d . . .
H19 H 0.6921 1.4585 0.3720 0.027 Uiso 1 1 calc R . .
C16 C 0.65610(15) 1.0913(6) 0.6799(4) 0.0215(8) Uani 1 1 d . . .
H16 H 0.6712 1.1329 0.7628 0.026 Uiso 1 1 calc R . .
C22 C 0.75054(17) 1.5985(7) 0.6966(5) 0.0266(9) Uani 1 1 d . . .
H22 H 0.7661 1.6336 0.7805 0.032 Uiso 1 1 calc R . .


_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 C5 2.033(3) . ?
Fe1 C9 2.041(4) . ?
Fe1 C2 2.046(4) . ?
Fe1 C6 2.048(4) . ?
Fe1 C1 2.050(5) . ?
Fe1 C8 2.051(4) . ?
Fe1 C4 2.051(4) . ?
Fe1 C10 2.052(3) . ?
Fe1 C7 2.053(4) . ?
Fe1 C3 2.062(4) . ?
C18 N2 1.342(5) . ?
C18 C19 1.396(5) . ?
C18 C17 1.499(5) . ?
C10 C11 1.425(5) . ?
C10 C9 1.433(6) . ?
C10 C6 1.443(6) . ?
C14 C15 1.404(7) . ?
C14 C13 1.409(7) . ?
C14 C12 1.430(5) . ?
C5 C1 1.421(8) . ?
C5 C4 1.421(7) . ?
C6 C7 1.413(6) . ?
C8 C9 1.428(6) . ?
C8 C7 1.429(7) . ?
C3 C2 1.413(7) . ?
C3 C4 1.421(7) . ?
C17 N1 1.335(5) . ?
C17 C16 1.392(6) . ?
C2 C1 1.426(7) . ?
C11 C12 1.196(5) . ?
C13 N1 1.334(5) . ?
C15 C16 1.385(6) . ?
C21 C22 1.383(7) . ?
C21 C20 1.386(6) . ?
N2 C22 1.341(6) . ?
C20 C19 1.388(6) . ?

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
C5 Fe1 C9 119.2(2) . . ?
C5 Fe1 C2 68.12(19) . . ?
C9 Fe1 C2 163.77(18) . . ?
C5 Fe1 C6 124.29(19) . . ?
C9 Fe1 C6 68.94(19) . . ?
C2 Fe1 C6 120.50(19) . . ?
C5 Fe1 C1 40.7(2) . . ?
C9 Fe1 C1 153.75(19) . . ?
C2 Fe1 C1 40.76(19) . . ?
C6 Fe1 C1 106.45(19) . . ?
C5 Fe1 C8 155.2(2) . . ?
C9 Fe1 C8 40.84(17) . . ?
C2 Fe1 C8 127.11(19) . . ?
C6 Fe1 C8 68.31(18) . . ?
C1 Fe1 C8 163.4(2) . . ?
C5 Fe1 C4 40.7(2) . . ?
C9 Fe1 C4 107.38(19) . . ?
C2 Fe1 C4 67.88(18) . . ?
C6 Fe1 C4 161.84(18) . . ?
C1 Fe1 C4 68.55(19) . . ?
C8 Fe1 C4 121.3(2) . . ?
C5 Fe1 C10 105.74(14) . . ?
C9 Fe1 C10 40.98(18) . . ?
C2 Fe1 C10 154.59(19) . . ?
C6 Fe1 C10 41.20(18) . . ?
C1 Fe1 C10 118.49(17) . . ?
C8 Fe1 C10 68.69(16) . . ?
C4 Fe1 C10 124.48(17) . . ?
C5 Fe1 C7 161.7(2) . . ?
C9 Fe1 C7 68.81(17) . . ?
C2 Fe1 C7 108.97(19) . . ?
C6 Fe1 C7 40.31(18) . . ?
C1 Fe1 C7 125.3(2) . . ?
C8 Fe1 C7 40.75(18) . . ?
C4 Fe1 C7 156.59(18) . . ?
C10 Fe1 C7 68.72(16) . . ?
C5 Fe1 C3 68.22(17) . . ?
C9 Fe1 C3 126.25(18) . . ?
C2 Fe1 C3 40.2(2) . . ?
C6 Fe1 C3 155.75(19) . . ?
C1 Fe1 C3 68.43(18) . . ?
C8 Fe1 C3 109.47(17) . . ?
C4 Fe1 C3 40.41(18) . . ?
C10 Fe1 C3 162.47(19) . . ?
C7 Fe1 C3 122.06(18) . . ?
N2 C18 C19 122.6(4) . . ?
N2 C18 C17 116.4(3) . . ?
C19 C18 C17 121.1(3) . . ?
C11 C10 C9 127.6(4) . . ?
C11 C10 C6 125.2(4) . . ?
C9 C10 C6 107.2(3) . . ?
C11 C10 Fe1 125.8(2) . . ?
C9 C10 Fe1 69.1(2) . . ?
C6 C10 Fe1 69.3(2) . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 C12 121.2(5) . . ?
C13 C14 C12 121.4(5) . . ?
C1 C5 C4 108.7(3) . . ?
C1 C5 Fe1 70.3(2) . . ?
C4 C5 Fe1 70.3(2) . . ?
C7 C6 C10 108.4(4) . . ?
C7 C6 Fe1 70.0(2) . . ?
C10 C6 Fe1 69.5(2) . . ?
C9 C8 C7 108.2(4) . . ?
C9 C8 Fe1 69.2(2) . . ?
C7 C8 Fe1 69.7(3) . . ?
C8 C9 C10 108.0(4) . . ?
C8 C9 Fe1 69.9(2) . . ?
C10 C9 Fe1 69.9(2) . . ?
C2 C3 C4 107.7(4) . . ?
C2 C3 Fe1 69.3(2) . . ?
C4 C3 Fe1 69.4(2) . . ?
N1 C17 C16 123.1(3) . . ?
N1 C17 C18 116.7(3) . . ?
C16 C17 C18 120.2(3) . . ?
C6 C7 C8 108.1(4) . . ?
C6 C7 Fe1 69.7(2) . . ?
C8 C7 Fe1 69.5(3) . . ?
C3 C2 C1 109.0(5) . . ?
C3 C2 Fe1 70.5(3) . . ?
C1 C2 Fe1 69.8(2) . . ?
C12 C11 C10 176.1(4) . . ?
C3 C4 C5 107.8(4) . . ?
C3 C4 Fe1 70.2(2) . . ?
C5 C4 Fe1 69.0(2) . . ?
C5 C1 C2 106.7(4) . . ?
C5 C1 Fe1 69.0(2) . . ?
C2 C1 Fe1 69.5(3) . . ?
N1 C13 C14 123.1(4) . . ?
C11 C12 C14 177.6(7) . . ?
C16 C15 C14 119.2(4) . . ?
C13 N1 C17 118.4(4) . . ?
C22 C21 C20 118.8(4) . . ?
C22 N2 C18 117.8(4) . . ?
C21 C20 C19 118.7(4) . . ?
C20 C19 C18 118.8(4) . . ?
C15 C16 C17 118.7(4) . . ?
N2 C22 C21 123.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        76.73
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_c:\users\sscott\desktop\sos197\struct\tmp\sos197
_database_code_depnum_ccdc_archive 'CCDC 1046342'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 F6 Fe N P'
_chemical_formula_weight         447.14

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'
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'
P P 0.2955 0.4335 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'

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

_cell_length_a                   7.3960(2)
_cell_length_b                   10.9122(2)
_cell_length_c                   11.2342(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.382(3)
_cell_angle_gamma                90.00
_cell_volume                     878.26(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    5900
_cell_measurement_theta_min      4.0690
_cell_measurement_theta_max      76.3150

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2002
_exptl_crystal_size_mid          0.1101
_exptl_crystal_size_min          0.0638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    8.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9675
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.06
_diffrn_reflns_theta_max         76.60
_reflns_number_total             3563
_reflns_number_gt                3370
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0488P)²+0.2168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_number_reflns         3563
_refine_ls_number_parameters     245
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21026(6) 0.17395(4) 0.47191(4) 0.01722(12) Uani 1 1 d . . .
P1 P 0.08514(11) 0.08851(7) 0.90819(7) 0.02131(17) Uani 1 1 d . . .
F1 F 0.2725(3) 0.0948(2) 1.01647(19) 0.0331(5) Uani 1 1 d . . .
F2 F -0.0329(3) 0.13889(18) 1.00004(19) 0.0303(4) Uani 1 1 d . . .
F5 F 0.0477(3) -0.04844(17) 0.9453(2) 0.0353(5) Uani 1 1 d . . .
N1 N -0.4614(4) -0.1359(2) -0.0420(2) 0.0203(5) Uani 1 1 d . . .
C11 C -0.1719(4) 0.1177(3) 0.3044(3) 0.0174(5) Uani 1 1 d . . .
F6 F -0.1043(3) 0.0827(2) 0.80029(19) 0.0346(5) Uani 1 1 d . . .
F3 F 0.1187(3) 0.22555(19) 0.8703(2) 0.0359(5) Uani 1 1 d . . .
F4 F 0.2012(3) 0.0368(2) 0.8169(2) 0.0417(5) Uani 1 1 d . . .
C6 C -0.0342(4) 0.2014(3) 0.5199(3) 0.0198(6) Uani 1 1 d . . .
H6 H -0.0899 0.1460 0.5655 0.024 Uiso 1 1 calc R . .
C12 C -0.2614(4) 0.0443(3) 0.2356(3) 0.0178(6) Uani 1 1 d . . .
C9 C 0.0497(4) 0.2997(3) 0.3583(3) 0.0222(6) Uani 1 1 d . . .
H9 H 0.0598 0.3210 0.2782 0.027 Uiso 1 1 calc R . .
C13 C -0.3543(4) -0.0560(3) 0.0356(3) 0.0193(6) Uani 1 1 d . . .
H13 H -0.2659 -0.0073 0.0083 0.023 Uiso 1 1 calc R . .
C10 C -0.0628(4) 0.2033(2) 0.3889(3) 0.0188(6) Uani 1 1 d . . .
C16 C -0.6105(4) -0.1999(3) 0.1103(3) 0.0223(6) Uani 1 1 d . . .
H16 H -0.6999 -0.2501 0.1347 0.027 Uiso 1 1 calc R . .
C7 C 0.0921(4) 0.2967(3) 0.5689(3) 0.0225(6) Uani 1 1 d . . .
H7 H 0.1350 0.3166 0.6536 0.027 Uiso 1 1 calc R . .
C14 C -0.3717(4) -0.0440(3) 0.1549(3) 0.0176(6) Uani 1 1 d . . .
C15 C -0.4991(4) -0.1192(3) 0.1940(3) 0.0189(6) Uani 1 1 d . . .
H15 H -0.5097 -0.1154 0.2765 0.023 Uiso 1 1 calc R . .
C17 C -0.5896(5) -0.2060(3) -0.0072(3) 0.0233(6) Uani 1 1 d . . .
H17 H -0.6659 -0.2600 -0.0647 0.028 Uiso 1 1 calc R . .
C8 C 0.1442(4) 0.3577(3) 0.4709(3) 0.0237(6) Uani 1 1 d . . .
H8 H 0.2273 0.4253 0.4787 0.028 Uiso 1 1 calc R . .
C18 C -0.4316(5) -0.1494(3) -0.1666(3) 0.0286(7) Uani 1 1 d . . .
H18A H -0.4126 -0.0684 -0.1992 0.043 Uiso 1 1 calc R . .
H18B H -0.5413 -0.1883 -0.2204 0.043 Uiso 1 1 calc R . .
H18C H -0.3213 -0.2004 -0.1627 0.043 Uiso 1 1 calc R . .
C2 C 0.4421(5) 0.1029(3) 0.5897(4) 0.0383(9) Uani 1 1 d . . .
H2 H 0.4908 0.1257 0.6731 0.046 Uiso 1 1 calc R . .
C5 C 0.2754(5) 0.0043(3) 0.4167(3) 0.0245(6) Uani 1 1 d . . .
H5 H 0.1929 -0.0505 0.3639 0.029 Uiso 1 1 calc R . .
C3 C 0.4888(5) 0.1575(3) 0.4848(5) 0.0429(10) Uani 1 1 d . . .
H3 H 0.5739 0.2231 0.4866 0.052 Uiso 1 1 calc R . .
C1 C 0.3092(5) 0.0082(3) 0.5456(3) 0.0260(7) Uani 1 1 d . . .
H1 H 0.2533 -0.0431 0.5946 0.031 Uiso 1 1 calc R . .
C4 C 0.3856(5) 0.0963(3) 0.3784(4) 0.0358(8) Uani 1 1 d . . .
H4 H 0.3892 0.1136 0.2961 0.043 Uiso 1 1 calc R . .


_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 C10 2.029(3) . ?
Fe1 C6 2.033(3) . ?
Fe1 C3 2.037(3) . ?
Fe1 C2 2.041(3) . ?
Fe1 C9 2.041(3) . ?
Fe1 C4 2.044(3) . ?
Fe1 C1 2.047(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C7 2.054(3) . ?
Fe1 C8 2.063(3) . ?
P1 F3 1.591(2) . ?
P1 F5 1.594(2) . ?
P1 F4 1.595(2) . ?
P1 F1 1.602(2) . ?
P1 F2 1.605(2) . ?
P1 F6 1.6103(19) . ?
N1 C13 1.344(4) . ?
N1 C17 1.349(4) . ?
N1 C18 1.477(4) . ?
C11 C12 1.193(4) . ?
C11 C10 1.430(4) . ?
C6 C7 1.415(4) . ?
C6 C10 1.434(4) . ?
C12 C14 1.431(4) . ?
C9 C8 1.432(4) . ?
C9 C10 1.435(4) . ?
C13 C14 1.384(4) . ?
C16 C17 1.368(5) . ?
C16 C15 1.398(4) . ?
C7 C8 1.419(5) . ?
C14 C15 1.400(4) . ?
C2 C1 1.427(5) . ?
C2 C3 1.436(7) . ?
C5 C1 1.408(5) . ?
C5 C4 1.425(5) . ?
C3 C4 1.415(6) . ?

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
C10 Fe1 C6 41.34(12) . . ?
C10 Fe1 C3 157.00(17) . . ?
C6 Fe1 C3 160.81(17) . . ?
C10 Fe1 C2 159.75(15) . . ?
C6 Fe1 C2 122.92(16) . . ?
C3 Fe1 C2 41.25(19) . . ?
C10 Fe1 C9 41.29(12) . . ?
C6 Fe1 C9 69.47(13) . . ?
C3 Fe1 C9 121.65(16) . . ?
C2 Fe1 C9 157.68(15) . . ?
C10 Fe1 C4 121.02(15) . . ?
C6 Fe1 C4 156.44(14) . . ?
C3 Fe1 C4 40.59(18) . . ?
C2 Fe1 C4 68.75(17) . . ?
C9 Fe1 C4 107.57(15) . . ?
C10 Fe1 C1 122.71(12) . . ?
C6 Fe1 C1 105.96(13) . . ?
C3 Fe1 C1 68.88(15) . . ?
C2 Fe1 C1 40.88(14) . . ?
C9 Fe1 C1 160.12(12) . . ?
C4 Fe1 C1 68.47(14) . . ?
C10 Fe1 C5 106.60(12) . . ?
C6 Fe1 C5 120.35(13) . . ?
C3 Fe1 C5 68.40(15) . . ?
C2 Fe1 C5 68.29(14) . . ?
C9 Fe1 C5 124.20(14) . . ?
C4 Fe1 C5 40.76(14) . . ?
C1 Fe1 C5 40.22(13) . . ?
C10 Fe1 C7 68.58(11) . . ?
C6 Fe1 C7 40.51(11) . . ?
C3 Fe1 C7 125.16(16) . . ?
C2 Fe1 C7 107.66(14) . . ?
C9 Fe1 C7 68.62(13) . . ?
C4 Fe1 C7 161.92(14) . . ?
C1 Fe1 C7 121.21(14) . . ?
C5 Fe1 C7 156.01(14) . . ?
C10 Fe1 C8 68.69(11) . . ?
C6 Fe1 C8 68.49(12) . . ?
C3 Fe1 C8 108.68(14) . . ?
C2 Fe1 C8 122.17(13) . . ?
C9 Fe1 C8 40.83(12) . . ?
C4 Fe1 C8 125.42(14) . . ?
C1 Fe1 C8 157.10(13) . . ?
C5 Fe1 C8 161.85(14) . . ?
C7 Fe1 C8 40.33(14) . . ?
F3 P1 F5 179.00(13) . . ?
F3 P1 F4 90.92(13) . . ?
F5 P1 F4 89.55(13) . . ?
F3 P1 F1 90.01(12) . . ?
F5 P1 F1 90.87(12) . . ?
F4 P1 F1 90.05(12) . . ?
F3 P1 F2 89.76(12) . . ?
F5 P1 F2 89.76(12) . . ?
F4 P1 F2 179.28(14) . . ?
F1 P1 F2 90.19(12) . . ?
F3 P1 F6 90.00(12) . . ?
F5 P1 F6 89.11(12) . . ?
F4 P1 F6 90.50(13) . . ?
F1 P1 F6 179.44(14) . . ?
F2 P1 F6 89.26(12) . . ?
C13 N1 C17 121.6(3) . . ?
C13 N1 C18 118.5(3) . . ?
C17 N1 C18 119.9(3) . . ?
C12 C11 C10 178.6(3) . . ?
C7 C6 C10 107.7(3) . . ?
C7 C6 Fe1 70.55(18) . . ?
C10 C6 Fe1 69.18(17) . . ?
C11 C12 C14 178.6(3) . . ?
C8 C9 C10 107.3(3) . . ?
C8 C9 Fe1 70.40(17) . . ?
C10 C9 Fe1 68.89(16) . . ?
N1 C13 C14 120.5(3) . . ?
C11 C10 C6 125.9(3) . . ?
C11 C10 C9 125.8(3) . . ?
C6 C10 C9 108.0(2) . . ?
C11 C10 Fe1 122.4(2) . . ?
C6 C10 Fe1 69.48(16) . . ?
C9 C10 Fe1 69.82(16) . . ?
C17 C16 C15 119.4(3) . . ?
C6 C7 C8 108.8(3) . . ?
C6 C7 Fe1 68.93(17) . . ?
C8 C7 Fe1 70.17(18) . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 C12 120.1(3) . . ?
C15 C14 C12 121.2(3) . . ?
C16 C15 C14 119.2(3) . . ?
N1 C17 C16 120.5(3) . . ?
C7 C8 C9 108.1(3) . . ?
C7 C8 Fe1 69.50(17) . . ?
C9 C8 Fe1 68.77(16) . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 Fe1 69.78(17) . . ?
C3 C2 Fe1 69.22(19) . . ?
C1 C5 C4 108.7(3) . . ?
C1 C5 Fe1 69.87(18) . . ?
C4 C5 Fe1 69.50(18) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 Fe1 69.99(19) . . ?
C2 C3 Fe1 69.5(2) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 Fe1 69.91(17) . . ?
C2 C1 Fe1 69.34(18) . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 Fe1 69.4(2) . . ?
C5 C4 Fe1 69.74(19) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        76.60
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.070
