# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_LEE_1
_database_code_depnum_ccdc_archive 'CCDC 1526013'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_audit_creation_date             2016-01-08
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'lee_1_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   13.6609(3)
_cell_length_b                   16.2506(5)
_cell_length_c                   22.6277(6)
_cell_angle_alpha                85.8334(18)
_cell_angle_beta                 77.5244(16)
_cell_angle_gamma                72.8578(15)
_cell_volume                     4686.59(12)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C45.35 H71.92 Fe1 N6 Si2 
# Dc =      1.15 Fooo =   1760.00 Mu =      4.09 M =   1626.42
# Found Formula = C45.35 H71.92 Fe1 N6 Si2 
# Dc =      1.15 FOOO =   1760.00 Mu =      4.09 M =   1626.43

_chemical_formula_sum            'C45.35 H71.92 Fe1 N6 Si2'
_chemical_formula_moiety         'C45.35 H71.92 Fe1 N6 Si2'
_chemical_compound_source        ?
_chemical_formula_weight         813.21


_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.054
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_max          0.182

_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1760.002
_exptl_absorpt_coefficient_mu    0.409

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            27191
_reflns_number_total             27191
_diffrn_reflns_av_R_equivalents  0.048
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 27191 
# Theoretical number of reflections is about 54951 


_diffrn_reflns_theta_min         0.922
_diffrn_reflns_theta_max         30.054
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        27.650
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -18
_reflns_limit_h_max              19
_reflns_limit_k_min              -22
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -1.32
_refine_diff_density_max         2.44


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         27096
_refine_ls_number_restraints     645
_refine_ls_number_parameters     1418
_oxford_refine_ls_R_factor_ref   0.1423
_refine_ls_wR_factor_ref         0.2620
_refine_ls_goodness_of_fit_ref   0.9991
_refine_ls_shift/su_max          0.0369802
_refine_ls_shift/su_mean         0.0008302


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        27135
_refine_ls_R_factor_all          0.1425
_refine_ls_wR_factor_all         0.2633

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15292
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_gt          0.2007

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +10.03P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.24500(4) 0.65115(3) 0.85624(2) 0.0190 1.0000 Uani . . . . . .
Fe2 Fe 0.12145(4) 0.00909(3) 0.65178(2) 0.0188 1.0000 Uani . . . . . .
Si1 Si 0.29704(9) 0.51488(7) 0.95518(6) 0.0314 1.0000 Uani . . . . . .
Si2 Si 0.16262(8) 0.48653(7) 0.87367(5) 0.0257 1.0000 Uani . . . . . .
Si3 Si 0.20457(8) 0.16598(7) 0.60808(5) 0.0268 1.0000 Uani . . . . . .
Si4 Si -0.00873(9) 0.16430(8) 0.58907(6) 0.0334 1.0000 Uani . . . . . .
N1 N 0.20707(18) 0.77151(14) 0.89628(13) 0.0171 0.9324(17) Uani D U P 1 7 .
N2 N 0.28404(15) 0.81142(13) 0.89293(13) 0.0162 0.9324(17) Uani D U P 1 7 .
N3 N 0.34941(16) 0.68591(19) 0.79226(12) 0.0180 0.9324(17) Uani D U P 1 7 .
N4 N 0.27604(16) 0.62068(15) 0.69484(13) 0.0196 0.9324(17) Uani D U P 1 7 .
N5 N 0.24594(19) 0.56385(16) 0.66680(14) 0.0210 0.9324(17) Uani D U P 1 7 .
N6 N 0.2289(2) 0.54854(19) 0.89844(14) 0.0228 1.0000 Uani . . . . . .
N7 N 0.2618(2) -0.08193(19) 0.65385(14) 0.0219 1.0000 Uani . . . . . .
N8 N 0.3046(2) -0.08349(19) 0.70352(14) 0.0221 1.0000 Uani . . . . . .
N9 N 0.0736(2) -0.01939(19) 0.74021(14) 0.0205 1.0000 Uani . . . . . .
N10 N -0.1340(2) -0.04123(19) 0.73060(14) 0.0196 1.0000 Uani . . . . . .
N11 N -0.2287(2) -0.0281(2) 0.71584(14) 0.0220 1.0000 Uani . . . . . .
N12 N 0.1101(2) 0.1154(2) 0.60798(14) 0.0245 1.0000 Uani . . . . . .
N101 N 0.0997(10) 0.7444(7) 0.8456(7) 0.0178 0.0676(17) Uani D U P 1 8 .
N102 N 0.0541(10) 0.7485(8) 0.7969(6) 0.0148 0.0676(17) Uani D U P 1 8 .
N103 N 0.2839(10) 0.684(2) 0.7576(12) 0.0180 0.0676(17) Uani D U P 1 8 .
N104 N 0.4939(9) 0.6997(12) 0.7701(9) 0.0196 0.0676(17) Uani D U P 1 8 .
N105 N 0.5908(11) 0.6869(18) 0.7822(13) 0.0175 0.0676(17) Uani D U P 1 8 .
C1 C 0.11585(16) 0.83119(13) 0.91764(13) 0.0164 0.9324(17) Uani D U P 1 7 .
C2 C 0.1348(2) 0.90823(17) 0.92773(16) 0.0200 0.9324(17) Uani D U P 1 7 .
C3 C 0.2414(2) 0.89332(18) 0.91116(16) 0.0199 0.9324(17) Uani D U P 1 7 .
C4 C 0.01339(15) 0.81114(13) 0.92306(10) 0.0185 0.9324(17) Uani D U P 1 7 .
C5 C 0.0054(2) 0.7389(2) 0.96924(16) 0.0232 0.9324(17) Uani D U P 1 7 .
C6 C -0.0772(2) 0.8925(2) 0.94352(16) 0.0267 0.9324(17) Uani D U P 1 7 .
C7 C 0.0071(2) 0.7857(2) 0.86054(17) 0.0259 0.9324(17) Uani D . P 1 7 .
C8 C 0.39102(17) 0.77025(18) 0.86659(14) 0.0187 0.9324(17) Uani D U P 1 7 .
C9 C 0.4686(2) 0.7925(2) 0.88650(13) 0.0186 0.9324(17) Uani D U P 1 7 .
C10 C 0.57529(16) 0.76126(18) 0.85765(11) 0.0194 0.9324(17) Uani D U P 1 7 .
C11 C 0.59945(17) 0.7106(2) 0.80641(14) 0.0206 0.9324(17) Uani D U P 1 7 .
C12 C 0.52136(16) 0.6877(2) 0.78630(12) 0.0194 0.9324(17) Uani D U P 1 7 .
C13 C 0.41618(17) 0.7152(2) 0.81787(12) 0.0173 0.9324(17) Uani D U P 1 7 .
C14 C 0.51871(17) 0.6416(2) 0.73475(12) 0.0203 0.9324(17) Uani D U P 1 7 .
C15 C 0.59459(18) 0.6043(2) 0.68451(15) 0.0215 0.9324(17) Uani D U P 1 7 .
C16 C 0.5665(2) 0.5684(2) 0.63915(13) 0.0209 0.9324(17) Uani D U P 1 7 .
C17 C 0.4606(2) 0.5717(2) 0.64476(14) 0.0207 0.9324(17) Uani D U P 1 7 .
C18 C 0.38420(17) 0.60991(19) 0.69337(14) 0.0187 0.9324(17) Uani D U P 1 7 .
C19 C 0.41326(17) 0.6431(2) 0.74028(12) 0.0186 0.9324(17) Uani D U P 1 7 .
C20 C 0.66143(16) 0.78465(15) 0.88082(10) 0.0233 0.9324(17) Uani D U P 1 7 .
C21 C 0.6213(2) 0.8331(3) 0.94012(18) 0.0316 0.9324(17) Uani D U P 1 7 .
C22 C 0.7099(3) 0.8412(2) 0.83343(18) 0.0300 0.9324(17) Uani D U P 1 7 .
C23 C 0.7445(3) 0.7007(3) 0.89090(17) 0.0332 0.9324(17) Uani D U P 1 7 .
C24 C 0.6464(3) 0.5307(3) 0.58164(18) 0.0276 1.0000 Uani D . . . . .
C25 C 0.6155(6) 0.5860(5) 0.5266(3) 0.0431 0.648(6) Uani . U P 1 5 .
C26 C 0.7575(5) 0.5335(5) 0.5838(3) 0.0432 0.648(6) Uani . U P 1 5 .
C27 C 0.6501(5) 0.4387(5) 0.5726(3) 0.0401 0.648(6) Uani . U P 1 5 .
C28 C 0.1945(2) 0.68935(19) 0.71662(16) 0.0222 0.9324(17) Uani D U P 1 7 .
C29 C 0.1070(2) 0.6762(2) 0.70394(17) 0.0242 0.9324(17) Uani D U P 1 7 .
C30 C 0.14227(18) 0.59700(16) 0.67329(14) 0.0219 0.9324(17) Uani D U P 1 7 .
C31 C 0.07853(19) 0.55199(17) 0.64751(12) 0.0276 0.9324(17) Uani D . P 1 7 .
C32 C -0.0366(3) 0.5832(3) 0.6791(2) 0.0467 0.9324(17) Uani D U P 1 7 .
C33 C 0.1171(3) 0.4558(3) 0.6567(2) 0.0548 0.9324(17) Uani D U P 1 7 .
C34 C 0.0866(4) 0.5767(3) 0.5802(2) 0.0635 0.9324(17) Uani D U P 1 7 .
C35 C 0.2085(4) 0.5235(3) 1.0318(2) 0.0447 1.0000 Uani . . . . . .
C36 C 0.3830(4) 0.5843(3) 0.9567(3) 0.0473 1.0000 Uani . . . . . .
C37 C 0.3836(4) 0.4015(3) 0.9456(2) 0.0411 1.0000 Uani . . . . . .
C38 C 0.0417(4) 0.5547(3) 0.8488(2) 0.0407 1.0000 Uani . . . . . .
C39 C 0.1158(4) 0.4135(3) 0.9342(2) 0.0370 1.0000 Uani . . . . . .
C40 C 0.2474(4) 0.4201(3) 0.8082(2) 0.0408 1.0000 Uani . . . . . .
C41 C 0.3254(3) -0.1471(2) 0.61916(17) 0.0222 1.0000 Uani . . . . . .
C42 C 0.4096(3) -0.1903(2) 0.64626(18) 0.0253 1.0000 Uani . . . . . .
C43 C 0.3934(3) -0.1491(2) 0.69949(18) 0.0245 1.0000 Uani . . . . . .
C44 C 0.3042(3) -0.1650(2) 0.55899(18) 0.0271 1.0000 Uani . . . . . .
C45 C 0.2019(3) -0.1022(3) 0.54775(19) 0.0337 1.0000 Uani . . . . . .
C46 C 0.2957(4) -0.2573(3) 0.5593(2) 0.0390 1.0000 Uani . . . . . .
C47 C 0.3950(4) -0.1550(3) 0.5091(2) 0.0402 1.0000 Uani . . . . . .
C48 C 0.2543(2) -0.0223(2) 0.75013(16) 0.0194 1.0000 Uani . . . . . .
C49 C 0.3115(3) 0.0125(2) 0.77996(16) 0.0202 1.0000 Uani . . . . . .
C50 C 0.2623(3) 0.0723(2) 0.82711(16) 0.0207 1.0000 Uani . . . . . .
C51 C 0.1538(3) 0.0949(2) 0.84486(16) 0.0199 1.0000 Uani . . . . . .
C52 C 0.0955(2) 0.0600(2) 0.81511(15) 0.0175 1.0000 Uani . . . . . .
C53 C 0.1446(3) 0.0050(2) 0.76654(16) 0.0197 1.0000 Uani . . . . . .
C54 C -0.0146(3) 0.0684(2) 0.82279(16) 0.0197 1.0000 Uani . . . . . .
C55 C -0.1029(3) 0.1122(2) 0.86460(16) 0.0203 1.0000 Uani . . . . . .
C56 C -0.2010(2) 0.1058(2) 0.86213(15) 0.0181 1.0000 Uani . . . . . .
C57 C -0.2085(3) 0.0546(2) 0.81687(15) 0.0189 1.0000 Uani . . . . . .
C58 C -0.1223(3) 0.0107(2) 0.77474(16) 0.0194 1.0000 Uani . . . . . .
C59 C -0.0234(3) 0.0196(2) 0.77670(16) 0.0202 1.0000 Uani . . . . . .
C60 C 0.3303(3) 0.1147(2) 0.85338(17) 0.0244 1.0000 Uani . . . . . .
C61 C 0.4165(4) 0.0469(3) 0.8776(3) 0.0513 1.0000 Uani . . . . . .
C62 C 0.3826(4) 0.1645(3) 0.8030(2) 0.0444 1.0000 Uani . . . . . .
C63 C 0.2665(4) 0.1780(4) 0.9040(2) 0.0531 1.0000 Uani . . . . . .
C64 C -0.3004(3) 0.1469(2) 0.90848(17) 0.0234 1.0000 Uani . . . . . .
C65 C -0.3332(3) 0.0755(3) 0.94873(18) 0.0295 1.0000 Uani . . . . . .
C66 C -0.3885(3) 0.1959(3) 0.8757(2) 0.0328 1.0000 Uani . . . . . .
C67 C -0.2841(3) 0.2114(3) 0.94864(19) 0.0306 1.0000 Uani . . . . . .
C68 C -0.0608(3) -0.1100(2) 0.70057(17) 0.0243 1.0000 Uani . . . . . .
C69 C -0.1106(3) -0.1408(2) 0.66479(17) 0.0245 1.0000 Uani . . . . . .
C70 C -0.2149(3) -0.0883(2) 0.67581(17) 0.0225 1.0000 Uani . . . . . .
C71 C -0.3041(3) -0.0921(3) 0.64728(18) 0.0276 1.0000 Uani . . . . . .
C73 C -0.2988(3) -0.1862(3) 0.6396(2) 0.0357 1.0000 Uani . . . . . .
C74 C -0.2933(4) -0.0471(3) 0.5857(2) 0.0388 1.0000 Uani . . . . . .
C75 C 0.1841(4) 0.2180(3) 0.68218(19) 0.0365 1.0000 Uani . . . . . .
C76 C 0.3394(3) 0.0876(3) 0.5925(2) 0.0406 1.0000 Uani . . . . . .
C77 C 0.2072(4) 0.2506(3) 0.5470(2) 0.0414 1.0000 Uani . . . . . .
C78 C 0.0016(5) 0.1875(5) 0.5055(3) 0.0719 1.0000 Uani . U . . . .
C79 C -0.0937(4) 0.0914(4) 0.6066(3) 0.0602 1.0000 Uani . U . . . .
C80 C -0.0762(5) 0.2673(5) 0.6290(4) 0.0854 1.0000 Uani . U . . . .
C81 C -0.0204(4) 0.3170(4) 0.8203(3) 0.0444 0.822(5) Uani D . P 1 1 .
C82 C -0.0983(4) 0.3857(3) 0.7943(3) 0.0473 0.822(5) Uani D U P 1 1 .
C83 C -0.2076(3) 0.3787(3) 0.8154(3) 0.0437 0.822(5) Uani D U P 1 1 .
C84 C -0.2912(4) 0.4507(4) 0.7950(3) 0.0628 0.822(5) Uani D U P 1 1 .
C85 C -0.3988(5) 0.4499(4) 0.8271(4) 0.0659 0.822(5) Uani D U P 1 1 .
C86 C 0.5214(8) 0.3565(6) 0.7053(4) 0.0953 0.694(7) Uani D . P 1 3 .
C87 C 0.4532(7) 0.3480(6) 0.6674(4) 0.0655 0.694(7) Uani D U P 1 3 .
C88 C 0.4615(7) 0.2729(6) 0.6421(4) 0.0767 0.694(7) Uani D U P 1 3 .
C89 C 0.5400(6) 0.2079(7) 0.6564(4) 0.0773 0.694(7) Uani D U P 1 3 .
C90 C 0.6153(7) 0.1982(6) 0.6935(4) 0.0725 0.694(7) Uani D U P 1 3 .
C91 C 0.5990(7) 0.2804(6) 0.7140(4) 0.0721 0.694(7) Uani D U P 1 3 .
C92 C 0.6840(13) 0.2325(15) 0.7136(9) 0.0872 0.306(7) Uani D U P 1 4 .
C93 C 0.6028(14) 0.2332(11) 0.6788(11) 0.0895 0.306(7) Uani D U P 1 4 .
C94 C 0.5202(13) 0.3174(10) 0.6825(9) 0.0830 0.306(7) Uani D U P 1 4 .
C95 C 0.4213(11) 0.3145(15) 0.6677(8) 0.0832 0.306(7) Uani D U P 1 4 .
C96 C 0.4155(14) 0.3396(14) 0.6044(8) 0.0719 0.306(7) Uani D U P 1 4 .
C101 C 0.0351(10) 0.8077(8) 0.8831(6) 0.0164 0.0676(17) Uani D U P 1 8 .
C102 C -0.0504(10) 0.8514(8) 0.8581(7) 0.0212 0.0676(17) Uani D U P 1 8 .
C103 C -0.0353(11) 0.8127(9) 0.8037(7) 0.0201 0.0676(17) Uani D U P 1 8 .
C104 C 0.0660(15) 0.8268(12) 0.9391(7) 0.0180 0.0676(17) Uani D U P 1 8 .
C105 C 0.053(3) 0.759(2) 0.9877(9) 0.0232 0.0676(17) Uani D U P 1 8 .
C106 C -0.003(2) 0.9157(17) 0.9626(13) 0.0277 0.0676(17) Uani D U P 1 8 .
C107 C 0.1792(18) 0.829(2) 0.9222(12) 0.0188 0.0676(17) Uani D U P 1 8 .
C108 C 0.1026(10) 0.6935(17) 0.7465(9) 0.0185 0.0676(17) Uani D U P 1 8 .
C109 C 0.0420(11) 0.661(2) 0.7174(15) 0.0188 0.0676(17) Uani D U P 1 8 .
C110 C 0.0880(12) 0.605(2) 0.6677(12) 0.0211 0.0676(17) Uani D U P 1 8 .
C111 C 0.1964(13) 0.583(2) 0.6483(13) 0.0204 0.0676(17) Uani D U P 1 8 .
C112 C 0.2579(10) 0.6143(14) 0.6783(8) 0.0194 0.0676(17) Uani D U P 1 8 .
C113 C 0.2110(9) 0.667(2) 0.7298(11) 0.0192 0.0676(17) Uani D U P 1 8 .
C114 C 0.3686(9) 0.6026(4) 0.6713(4) 0.0202 0.0676(17) Uani D U P 1 8 .
C115 C 0.4530(11) 0.5723(5) 0.6242(4) 0.0195 0.0676(17) Uani D U P 1 8 .
C116 C 0.5503(10) 0.5808(5) 0.6263(6) 0.0209 0.0676(17) Uani D U P 1 8 .
C117 C 0.5607(9) 0.6206(6) 0.6770(7) 0.0202 0.0676(17) Uani D U P 1 8 .
C118 C 0.4784(10) 0.6509(5) 0.7241(6) 0.0186 0.0676(17) Uani D U P 1 8 .
C119 C 0.3801(9) 0.6424(5) 0.7219(5) 0.0185 0.0676(17) Uani D U P 1 8 .
C120 C 0.0208(15) 0.5671(18) 0.6370(11) 0.0239 0.0676(17) Uani D U P 1 8 .
C121 C -0.0904(19) 0.582(3) 0.6727(18) 0.0468 0.0676(17) Uani D U P 1 8 .
C122 C 0.016(4) 0.609(4) 0.5744(15) 0.0634 0.0676(17) Uani D U P 1 8 .
C123 C 0.072(3) 0.4699(19) 0.631(3) 0.0403 0.0676(17) Uani D U P 1 8 .
C125 C 0.735(1) 0.4569(9) 0.6029(6) 0.0436 0.352(6) Uani . U P 1 6 .
C126 C 0.6004(10) 0.4894(9) 0.5390(6) 0.0411 0.352(6) Uani . U P 1 6 .
C127 C 0.6884(11) 0.6004(9) 0.5506(6) 0.0420 0.352(6) Uani . U P 1 6 .
C128 C 0.4220(13) 0.767(2) 0.8014(16) 0.0187 0.0676(17) Uani D U P 1 8 .
C129 C 0.4729(17) 0.7987(18) 0.8362(16) 0.0187 0.0676(17) Uani D U P 1 8 .
C130 C 0.5767(14) 0.7452(14) 0.8247(10) 0.0184 0.0676(17) Uani D U P 1 8 .
C131 C 0.6644(17) 0.7446(16) 0.8562(10) 0.0229 0.0676(17) Uani D U P 1 8 .
C132 C 0.641(3) 0.712(3) 0.9218(12) 0.0331 0.0676(17) Uani D U P 1 8 .
C133 C 0.7671(16) 0.686(3) 0.8238(16) 0.0352 0.0676(17) Uani D U P 1 8 .
C134 C 0.668(3) 0.8377(19) 0.858(2) 0.0282 0.0676(17) Uani D U P 1 8 .
C181 C -0.122(2) 0.3250(12) 0.7933(11) 0.0443 0.178(5) Uani D U P 1 2 .
C182 C -0.1635(16) 0.4013(13) 0.7559(8) 0.0414 0.178(5) Uani D U P 1 2 .
C183 C -0.2305(16) 0.4771(11) 0.7937(13) 0.0574 0.178(5) Uani D U P 1 2 .
C184 C -0.3342(17) 0.468(2) 0.8272(10) 0.0609 0.178(5) Uani D U P 1 2 .
C185 C -0.393(2) 0.442(2) 0.7870(17) 0.0731 0.178(5) Uani D U P 1 2 .
C713 C -0.4083(3) -0.0459(3) 0.6866(2) 0.0386 1.0000 Uani . . . . . .
H21 H 0.0844 0.9602 0.9430 0.0239 0.9324(17) Uiso R . P 1 7 .
H31 H 0.2785 0.9341 0.9123 0.0239 0.9324(17) Uiso R . P 1 7 .
H51 H -0.0595 0.7270 0.9721 0.0285 0.9324(17) Uiso R . P 1 7 .
H52 H 0.0095 0.7561 1.0076 0.0285 0.9324(17) Uiso R . P 1 7 .
H53 H 0.0612 0.6886 0.9567 0.0285 0.9324(17) Uiso R . P 1 7 .
H61 H -0.1419 0.8801 0.9470 0.0322 0.9324(17) Uiso R . P 1 7 .
H62 H -0.0724 0.9100 0.9817 0.0322 0.9324(17) Uiso R . P 1 7 .
H63 H -0.0731 0.9374 0.9146 0.0322 0.9324(17) Uiso R . P 1 7 .
H71 H -0.0571 0.7728 0.8630 0.0310 0.9324(17) Uiso R . P 1 7 .
H72 H 0.0105 0.8321 0.8329 0.0310 0.9324(17) Uiso R . P 1 7 .
H73 H 0.0638 0.7365 0.8469 0.0310 0.9324(17) Uiso R . P 1 7 .
H91 H 0.4501 0.8296 0.9202 0.0226 0.9324(17) Uiso R . P 1 7 .
H111 H 0.6699 0.6917 0.7848 0.0250 0.9324(17) Uiso R . P 1 7 .
H151 H 0.6654 0.6031 0.6816 0.0265 0.9324(17) Uiso R . P 1 7 .
H171 H 0.4411 0.5473 0.6138 0.0258 0.9324(17) Uiso R . P 1 7 .
H211 H 0.6775 0.8460 0.9522 0.0378 0.9324(17) Uiso R . P 1 7 .
H212 H 0.5691 0.8851 0.9351 0.0378 0.9324(17) Uiso R . P 1 7 .
H213 H 0.5922 0.7983 0.9703 0.0378 0.9324(17) Uiso R . P 1 7 .
H221 H 0.7631 0.8560 0.8475 0.0361 0.9324(17) Uiso R . P 1 7 .
H222 H 0.6574 0.8921 0.8267 0.0361 0.9324(17) Uiso R . P 1 7 .
H223 H 0.7394 0.8104 0.7967 0.0361 0.9324(17) Uiso R . P 1 7 .
H231 H 0.7986 0.7137 0.9053 0.0400 0.9324(17) Uiso R . P 1 7 .
H232 H 0.7133 0.6657 0.9199 0.0400 0.9324(17) Uiso R . P 1 7 .
H233 H 0.7731 0.6706 0.8538 0.0400 0.9324(17) Uiso R . P 1 7 .
H251 H 0.5472 0.5860 0.5234 0.0510 0.648(6) Uiso R . P 1 5 .
H252 H 0.6162 0.6434 0.5315 0.0510 0.648(6) Uiso R . P 1 5 .
H253 H 0.6639 0.5627 0.4908 0.0510 0.648(6) Uiso R . P 1 5 .
H261 H 0.7801 0.5002 0.6172 0.0515 0.648(6) Uiso R . P 1 5 .
H262 H 0.7564 0.5915 0.5881 0.0515 0.648(6) Uiso R . P 1 5 .
H263 H 0.8042 0.5109 0.5473 0.0515 0.648(6) Uiso R . P 1 5 .
H271 H 0.6692 0.4048 0.6065 0.0486 0.648(6) Uiso R . P 1 5 .
H272 H 0.7003 0.4168 0.5370 0.0486 0.648(6) Uiso R . P 1 5 .
H273 H 0.5832 0.4365 0.5684 0.0486 0.648(6) Uiso R . P 1 5 .
H281 H 0.1976 0.7374 0.7369 0.0267 0.9324(17) Uiso R . P 1 7 .
H291 H 0.0373 0.7125 0.7137 0.0289 0.9324(17) Uiso R . P 1 7 .
H321 H -0.0760 0.5547 0.6626 0.0569 0.9324(17) Uiso R . P 1 7 .
H322 H -0.0430 0.5706 0.7212 0.0569 0.9324(17) Uiso R . P 1 7 .
H323 H -0.0625 0.6436 0.6733 0.0569 0.9324(17) Uiso R . P 1 7 .
H331 H 0.0762 0.4286 0.6404 0.0654 0.9324(17) Uiso R . P 1 7 .
H332 H 0.1108 0.4432 0.6988 0.0654 0.9324(17) Uiso R . P 1 7 .
H333 H 0.1883 0.4353 0.6369 0.0654 0.9324(17) Uiso R . P 1 7 .
H341 H 0.0469 0.5493 0.5630 0.0777 0.9324(17) Uiso R . P 1 7 .
H342 H 0.0603 0.6374 0.5760 0.0777 0.9324(17) Uiso R . P 1 7 .
H343 H 0.1578 0.5583 0.5599 0.0777 0.9324(17) Uiso R . P 1 7 .
H351 H 0.2485 0.5041 1.0623 0.0547 1.0000 Uiso . . . . . .
H352 H 0.1675 0.5816 1.0395 0.0547 1.0000 Uiso . . . . . .
H353 H 0.1622 0.4886 1.0335 0.0547 1.0000 Uiso . . . . . .
H361 H 0.4208 0.5655 0.9882 0.0571 1.0000 Uiso R . . . . .
H362 H 0.3413 0.6423 0.9636 0.0571 1.0000 Uiso R . . . . .
H363 H 0.4309 0.5808 0.9189 0.0571 1.0000 Uiso R . . . . .
H371 H 0.4193 0.3862 0.9782 0.0493 1.0000 Uiso R . . . . .
H372 H 0.4331 0.3970 0.9084 0.0493 1.0000 Uiso R . . . . .
H373 H 0.3423 0.3637 0.9452 0.0493 1.0000 Uiso R . . . . .
H381 H 0.0074 0.5187 0.8355 0.0491 1.0000 Uiso R . . . . .
H382 H -0.0038 0.5885 0.8817 0.0491 1.0000 Uiso R . . . . .
H383 H 0.0602 0.5916 0.8164 0.0491 1.0000 Uiso R . . . . .
H391 H 0.0802 0.3810 0.9181 0.0448 1.0000 Uiso R . . . . .
H392 H 0.0695 0.4471 0.9670 0.0448 1.0000 Uiso R . . . . .
H393 H 0.1740 0.3754 0.9480 0.0448 1.0000 Uiso R . . . . .
H401 H 0.2101 0.3863 0.7951 0.0492 1.0000 Uiso R . . . . .
H402 H 0.3083 0.3833 0.8201 0.0492 1.0000 Uiso R . . . . .
H403 H 0.2670 0.4568 0.7761 0.0492 1.0000 Uiso R . . . . .
H421 H 0.4663 -0.2385 0.6307 0.0305 1.0000 Uiso R . . . . .
H431 H 0.4369 -0.1639 0.7285 0.0296 1.0000 Uiso R . . . . .
H451 H 0.1900 -0.1144 0.5099 0.0407 1.0000 Uiso R . . . . .
H452 H 0.1457 -0.1081 0.5792 0.0407 1.0000 Uiso R . . . . .
H453 H 0.2066 -0.0449 0.5471 0.0407 1.0000 Uiso R . . . . .
H461 H 0.2822 -0.2686 0.5217 0.0467 1.0000 Uiso R . . . . .
H462 H 0.3598 -0.2967 0.5653 0.0467 1.0000 Uiso R . . . . .
H463 H 0.2404 -0.2638 0.5912 0.0467 1.0000 Uiso R . . . . .
H471 H 0.3831 -0.1659 0.4709 0.0486 1.0000 Uiso R . . . . .
H472 H 0.4582 -0.1949 0.5159 0.0486 1.0000 Uiso R . . . . .
H473 H 0.4003 -0.0981 0.5093 0.0486 1.0000 Uiso R . . . . .
H491 H 0.3857 -0.0044 0.7683 0.0243 1.0000 Uiso R . . . . .
H511 H 0.1192 0.1342 0.8771 0.0239 1.0000 Uiso R . . . . .
H551 H -0.0957 0.1464 0.8948 0.0246 1.0000 Uiso R . . . . .
H571 H -0.2754 0.0497 0.8151 0.0228 1.0000 Uiso R . . . . .
H611 H 0.4573 0.0746 0.8936 0.0619 1.0000 Uiso R . . . . .
H612 H 0.3859 0.0141 0.9087 0.0619 1.0000 Uiso R . . . . .
H613 H 0.4599 0.0099 0.8457 0.0619 1.0000 Uiso R . . . . .
H621 H 0.4248 0.1910 0.8188 0.0539 1.0000 Uiso R . . . . .
H622 H 0.3305 0.2075 0.7872 0.0539 1.0000 Uiso R . . . . .
H623 H 0.4251 0.1261 0.7717 0.0539 1.0000 Uiso R . . . . .
H631 H 0.3117 0.2024 0.9187 0.0646 1.0000 Uiso R . . . . .
H632 H 0.2328 0.1485 0.9360 0.0646 1.0000 Uiso R . . . . .
H633 H 0.2153 0.2224 0.8886 0.0646 1.0000 Uiso R . . . . .
H651 H -0.3950 0.1002 0.9777 0.0356 1.0000 Uiso R . . . . .
H652 H -0.2787 0.0456 0.9690 0.0356 1.0000 Uiso R . . . . .
H653 H -0.3464 0.0364 0.9243 0.0356 1.0000 Uiso R . . . . .
H661 H -0.4500 0.2212 0.9047 0.0399 1.0000 Uiso R . . . . .
H662 H -0.3676 0.2397 0.8506 0.0399 1.0000 Uiso R . . . . .
H663 H -0.4024 0.1569 0.8515 0.0399 1.0000 Uiso R . . . . .
H671 H -0.2132 0.1942 0.9530 0.0371 1.0000 Uiso R . . . . .
H672 H -0.2998 0.2670 0.9305 0.0371 1.0000 Uiso R . . . . .
H673 H -0.3287 0.2127 0.9873 0.0371 1.0000 Uiso R . . . . .
H681 H 0.0104 -0.1320 0.7039 0.0296 1.0000 Uiso R . . . . .
H691 H -0.0809 -0.1880 0.6379 0.0294 1.0000 Uiso R . . . . .
H731 H -0.3547 -0.1884 0.6216 0.0432 1.0000 Uiso R . . . . .
H732 H -0.3045 -0.2140 0.6781 0.0432 1.0000 Uiso R . . . . .
H733 H -0.2340 -0.2146 0.6143 0.0432 1.0000 Uiso R . . . . .
H741 H -0.3487 -0.0490 0.5671 0.0469 1.0000 Uiso R . . . . .
H742 H -0.2964 0.0112 0.5909 0.0469 1.0000 Uiso R . . . . .
H743 H -0.2281 -0.0754 0.5607 0.0469 1.0000 Uiso R . . . . .
H751 H 0.2372 0.2453 0.6810 0.0445 1.0000 Uiso R . . . . .
H752 H 0.1873 0.1755 0.7134 0.0445 1.0000 Uiso R . . . . .
H753 H 0.1175 0.2597 0.6899 0.0445 1.0000 Uiso R . . . . .
H761 H 0.3899 0.1171 0.5928 0.0489 1.0000 Uiso R . . . . .
H762 H 0.3442 0.0438 0.6228 0.0489 1.0000 Uiso R . . . . .
H763 H 0.3522 0.0624 0.5539 0.0489 1.0000 Uiso R . . . . .
H771 H 0.2602 0.2771 0.5484 0.0513 1.0000 Uiso . . . . . .
H772 H 0.1411 0.2936 0.5525 0.0513 1.0000 Uiso . . . . . .
H773 H 0.2212 0.2252 0.5082 0.0513 1.0000 Uiso . . . . . .
H781 H -0.0662 0.2145 0.4975 0.0892 1.0000 Uiso R . . . . .
H782 H 0.0446 0.2247 0.4931 0.0892 1.0000 Uiso R . . . . .
H783 H 0.0316 0.1351 0.4837 0.0892 1.0000 Uiso R . . . . .
H791 H -0.1592 0.1191 0.5960 0.0679 1.0000 Uiso R . . . . .
H792 H -0.1043 0.0781 0.6487 0.0679 1.0000 Uiso R . . . . .
H793 H -0.0611 0.0397 0.5843 0.0679 1.0000 Uiso R . . . . .
H801 H -0.1414 0.2923 0.6174 0.1113 1.0000 Uiso R . . . . .
H802 H -0.0877 0.2572 0.6715 0.1113 1.0000 Uiso R . . . . .
H803 H -0.0340 0.3055 0.6187 0.1113 1.0000 Uiso R . . . . .
H811 H 0.0475 0.3236 0.8059 0.0530 0.822(5) Uiso R . P 1 1 .
H812 H -0.0374 0.3206 0.8632 0.0530 0.822(5) Uiso R . P 1 1 .
H813 H -0.0217 0.2624 0.8086 0.0530 0.822(5) Uiso R . P 1 1 .
H821 H -0.0964 0.4401 0.8061 0.0569 0.822(5) Uiso R . P 1 1 .
H822 H -0.0807 0.3819 0.7514 0.0569 0.822(5) Uiso R . P 1 1 .
H831 H -0.2225 0.3779 0.8584 0.0523 0.822(5) Uiso R . P 1 1 .
H832 H -0.2102 0.3260 0.8010 0.0523 0.822(5) Uiso R . P 1 1 .
H841 H -0.2807 0.5039 0.8025 0.0747 0.822(5) Uiso R . P 1 1 .
H842 H -0.2852 0.4451 0.7528 0.0747 0.822(5) Uiso R . P 1 1 .
H851 H -0.4492 0.4963 0.8128 0.0786 0.822(5) Uiso R . P 1 1 .
H852 H -0.4056 0.4558 0.8694 0.0786 0.822(5) Uiso R . P 1 1 .
H853 H -0.4101 0.3970 0.8196 0.0786 0.822(5) Uiso R . P 1 1 .
H861 H 0.5160 0.4095 0.7229 0.1055 0.694(7) Uiso R . P 1 3 .
H871 H 0.4001 0.3980 0.6598 0.0774 0.694(7) Uiso R . P 1 3 .
H881 H 0.4143 0.2694 0.6177 0.0848 0.694(7) Uiso R . P 1 3 .
H891 H 0.5443 0.1553 0.6388 0.0855 0.694(7) Uiso R . P 1 3 .
H901 H 0.6664 0.1468 0.7012 0.0808 0.694(7) Uiso R . P 1 3 .
H911 H 0.6487 0.2833 0.7368 0.0802 0.694(7) Uiso R . P 1 3 .
H921 H 0.7298 0.1774 0.7012 0.1069 0.306(7) Uiso R . P 1 4 .
H922 H 0.7235 0.2723 0.7117 0.1069 0.306(7) Uiso R . P 1 4 .
H923 H 0.6472 0.2289 0.7540 0.1069 0.306(7) Uiso R . P 1 4 .
H931 H 0.6401 0.2364 0.6385 0.0961 0.306(7) Uiso R . P 1 4 .
H932 H 0.5638 0.1930 0.6809 0.0961 0.306(7) Uiso R . P 1 4 .
H941 H 0.5084 0.3222 0.7252 0.1013 0.306(7) Uiso R . P 1 4 .
H942 H 0.5516 0.3601 0.6636 0.1013 0.306(7) Uiso R . P 1 4 .
H951 H 0.3759 0.3679 0.6840 0.1067 0.306(7) Uiso R . P 1 4 .
H952 H 0.3921 0.2693 0.6837 0.1067 0.306(7) Uiso R . P 1 4 .
H961 H 0.3489 0.3495 0.5945 0.0974 0.306(7) Uiso R . P 1 4 .
H962 H 0.4445 0.3849 0.5882 0.0974 0.306(7) Uiso R . P 1 4 .
H963 H 0.4606 0.2863 0.5879 0.0974 0.306(7) Uiso R . P 1 4 .
H1021 H -0.1070 0.8989 0.8750 0.0255 0.0676(17) Uiso R . P 1 8 .
H1031 H -0.0803 0.8289 0.7756 0.0242 0.0676(17) Uiso R . P 1 8 .
H1051 H 0.0725 0.7719 1.0229 0.0288 0.0676(17) Uiso R . P 1 8 .
H1052 H -0.0185 0.7591 0.9973 0.0288 0.0676(17) Uiso R . P 1 8 .
H1053 H 0.0955 0.7042 0.9730 0.0288 0.0676(17) Uiso R . P 1 8 .
H1061 H 0.0159 0.9278 0.9982 0.0336 0.0676(17) Uiso R . P 1 8 .
H1062 H 0.0056 0.9585 0.9327 0.0336 0.0676(17) Uiso R . P 1 8 .
H1063 H -0.0746 0.9157 0.9718 0.0336 0.0676(17) Uiso R . P 1 8 .
H1071 H 0.2003 0.8408 0.9572 0.0222 0.0676(17) Uiso R . P 1 8 .
H1072 H 0.1854 0.8728 0.8926 0.0222 0.0676(17) Uiso R . P 1 8 .
H1073 H 0.2226 0.7749 0.9063 0.0222 0.0676(17) Uiso R . P 1 8 .
H1091 H -0.0316 0.6763 0.7315 0.0228 0.0676(17) Uiso R . P 1 8 .
H1111 H 0.2293 0.5483 0.6136 0.0248 0.0676(17) Uiso R . P 1 8 .
H1151 H 0.4451 0.5382 0.5942 0.0261 0.0676(17) Uiso R . P 1 8 .
H1171 H 0.6266 0.6296 0.6762 0.0255 0.0676(17) Uiso R . P 1 8 .
H1211 H -0.1278 0.5573 0.6515 0.0568 0.0676(17) Uiso R . P 1 8 .
H1212 H -0.0899 0.5555 0.7116 0.0568 0.0676(17) Uiso R . P 1 8 .
H1213 H -0.1234 0.6419 0.6770 0.0568 0.0676(17) Uiso R . P 1 8 .
H1221 H -0.0248 0.5860 0.5549 0.0775 0.0676(17) Uiso R . P 1 8 .
H1222 H -0.0134 0.6695 0.5782 0.0775 0.0676(17) Uiso R . P 1 8 .
H1223 H 0.0855 0.5968 0.5510 0.0775 0.0676(17) Uiso R . P 1 8 .
H1231 H 0.0322 0.4452 0.6119 0.0482 0.0676(17) Uiso R . P 1 8 .
H1232 H 0.0745 0.4452 0.6702 0.0482 0.0676(17) Uiso R . P 1 8 .
H1233 H 0.1412 0.4589 0.6075 0.0482 0.0676(17) Uiso R . P 1 8 .
H1251 H 0.7652 0.4793 0.6296 0.0529 0.352(6) Uiso R . P 1 6 .
H1252 H 0.7868 0.4324 0.5688 0.0529 0.352(6) Uiso R . P 1 6 .
H1253 H 0.7053 0.4138 0.6234 0.0529 0.352(6) Uiso R . P 1 6 .
H1261 H 0.5463 0.5325 0.5248 0.0498 0.352(6) Uiso R . P 1 6 .
H1262 H 0.6540 0.4646 0.5056 0.0498 0.352(6) Uiso R . P 1 6 .
H1263 H 0.5725 0.4460 0.5602 0.0498 0.352(6) Uiso R . P 1 6 .
H1271 H 0.6334 0.6445 0.5381 0.0523 0.352(6) Uiso R . P 1 6 .
H1272 H 0.7174 0.6234 0.5778 0.0523 0.352(6) Uiso R . P 1 6 .
H1273 H 0.7411 0.5779 0.5162 0.0523 0.352(6) Uiso R . P 1 6 .
H1281 H 0.3499 0.7875 0.7998 0.0225 0.0676(17) Uiso R . P 1 8 .
H1291 H 0.4445 0.8470 0.8622 0.0229 0.0676(17) Uiso R . P 1 8 .
H1321 H 0.6961 0.7118 0.9412 0.0396 0.0676(17) Uiso R . P 1 8 .
H1322 H 0.5768 0.7478 0.9433 0.0396 0.0676(17) Uiso R . P 1 8 .
H1323 H 0.6361 0.6548 0.9210 0.0396 0.0676(17) Uiso R . P 1 8 .
H1331 H 0.8209 0.6862 0.8442 0.0423 0.0676(17) Uiso R . P 1 8 .
H1332 H 0.7828 0.7066 0.7835 0.0423 0.0676(17) Uiso R . P 1 8 .
H1333 H 0.7624 0.6289 0.8230 0.0423 0.0676(17) Uiso R . P 1 8 .
H1341 H 0.7224 0.8390 0.8780 0.0336 0.0676(17) Uiso R . P 1 8 .
H1342 H 0.6030 0.8718 0.8799 0.0336 0.0676(17) Uiso R . P 1 8 .
H1343 H 0.6814 0.8600 0.8182 0.0336 0.0676(17) Uiso R . P 1 8 .
H1811 H -0.0807 0.2775 0.7682 0.0542 0.178(5) Uiso R . P 1 2 .
H1812 H -0.0792 0.3395 0.8167 0.0542 0.178(5) Uiso R . P 1 2 .
H1813 H -0.1782 0.3100 0.8195 0.0542 0.178(5) Uiso R . P 1 2 .
H1821 H -0.1065 0.4158 0.7297 0.0509 0.178(5) Uiso R . P 1 2 .
H1822 H -0.2055 0.3862 0.7324 0.0509 0.178(5) Uiso R . P 1 2 .
H1831 H -0.1921 0.4856 0.8219 0.0684 0.178(5) Uiso R . P 1 2 .
H1832 H -0.2437 0.5261 0.7679 0.0684 0.178(5) Uiso R . P 1 2 .
H1841 H -0.3748 0.5213 0.8464 0.0703 0.178(5) Uiso R . P 1 2 .
H1842 H -0.3217 0.4245 0.8570 0.0703 0.178(5) Uiso R . P 1 2 .
H1851 H -0.4574 0.4361 0.8099 0.0877 0.178(5) Uiso R . P 1 2 .
H1852 H -0.4058 0.4859 0.7572 0.0877 0.178(5) Uiso R . P 1 2 .
H1853 H -0.3528 0.3891 0.7678 0.0877 0.178(5) Uiso R . P 1 2 .
H7131 H -0.4636 -0.0487 0.6683 0.0462 1.0000 Uiso R . . . . .
H7132 H -0.4150 -0.0727 0.7254 0.0462 1.0000 Uiso R . . . . .
H7133 H -0.4115 0.0126 0.6908 0.0462 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.048306(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . Si1 . 3.0759(12) yes
Fe1 . Si2 . 3.1636(12) yes
Fe1 . N1 . 2.091(2) yes
Fe1 . N3 . 1.978(3) yes
Fe1 . N6 . 1.906(3) yes
Fe1 . Si1 . 3.0759(12) yes
Fe1 . Si2 . 3.1636(12) yes
Fe1 . N6 . 1.906(3) yes
Fe1 . N101 . 2.162(13) yes
Fe1 . N103 . 2.24(3) yes
Fe2 . Si3 . 3.1019(12) yes
Fe2 . Si4 . 3.0763(12) yes
Fe2 . N7 . 2.055(3) yes
Fe2 . N9 . 2.031(3) yes
Fe2 . N12 . 1.911(3) yes
Si1 . Si2 . 3.0120(16) yes
Si1 . N6 . 1.711(3) yes
Si1 . C35 . 1.875(5) yes
Si1 . C36 . 1.860(5) yes
Si1 . C37 . 1.872(4) yes
Si2 . N6 . 1.729(3) yes
Si2 . C38 . 1.873(5) yes
Si2 . C39 . 1.878(4) yes
Si2 . C40 . 1.858(5) yes
Si3 . Si4 . 3.0441(16) yes
Si3 . N12 . 1.722(3) yes
Si3 . C75 . 1.862(4) yes
Si3 . C76 . 1.881(4) yes
Si3 . C77 . 1.879(5) yes
Si4 . N12 . 1.715(3) yes
Si4 . C78 . 1.885(6) yes
Si4 . C79 . 1.858(5) yes
Si4 . C80 . 1.850(8) yes
N1 . N2 . 1.376(3) yes
N1 . C1 . 1.350(3) yes
N2 . C3 . 1.342(3) yes
N2 . C8 . 1.430(3) yes
N3 . C13 . 1.385(3) yes
N3 . C19 . 1.395(3) yes
N4 . N5 . 1.359(3) yes
N4 . C18 . 1.429(3) yes
N4 . C28 . 1.356(3) yes
N5 . C30 . 1.338(3) yes
N7 . N8 . 1.370(4) yes
N7 . C41 . 1.333(5) yes
N8 . C43 . 1.349(4) yes
N8 . C48 . 1.418(5) yes
N9 . C53 . 1.400(4) yes
N9 . C59 . 1.396(4) yes
N10 . N11 . 1.358(4) yes
N10 . C58 . 1.416(4) yes
N10 . C68 . 1.367(4) yes
N11 . C70 . 1.326(5) yes
N101 . N102 . 1.366(8) yes
N101 . C101 . 1.351(8) yes
N102 . C103 . 1.339(8) yes
N102 . C108 . 1.420(9) yes
N103 . C113 . 1.392(7) yes
N103 . C119 . 1.391(7) yes
N104 . N105 . 1.362(8) yes
N104 . C118 . 1.440(9) yes
N104 . C128 . 1.355(8) yes
N105 . C130 . 1.343(8) yes
C1 . C2 . 1.394(3) yes
C1 . C4 . 1.506(3) yes
C2 . C3 . 1.375(3) yes
C2 . H21 . 0.950 no
C3 . H31 . 0.950 no
C4 . C5 . 1.527(4) yes
C4 . C6 . 1.539(4) yes
C4 . C7 . 1.529(4) yes
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C7 . H73 . 0.950 no
C8 . C9 . 1.384(3) yes
C8 . C13 . 1.390(3) yes
C9 . C10 . 1.417(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.394(4) yes
C10 . C20 . 1.537(3) yes
C11 . C12 . 1.398(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.414(3) yes
C12 . C14 . 1.443(3) yes
C14 . C15 . 1.398(3) yes
C14 . C19 . 1.412(3) yes
C15 . C16 . 1.389(4) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.410(4) yes
C16 . C24 . 1.539(4) yes
C17 . C18 . 1.381(4) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.403(3) yes
C20 . C21 . 1.517(4) yes
C20 . C22 . 1.530(4) yes
C20 . C23 . 1.535(4) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . C25 . 1.543(8) yes
C24 . C26 . 1.543(7) yes
C24 . C27 . 1.508(8) yes
C24 . C125 . 1.561(14) yes
C24 . C126 . 1.543(13) yes
C24 . C127 . 1.482(13) yes
C24 . C116 . 1.525(9) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . C29 . 1.365(4) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.410(3) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.513(3) yes
C31 . C32 . 1.530(5) yes
C31 . C33 . 1.509(5) yes
C31 . C34 . 1.535(5) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.952 no
C35 . H352 . 0.951 no
C35 . H353 . 0.959 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . C42 . 1.399(5) yes
C41 . C44 . 1.517(5) yes
C42 . C43 . 1.365(5) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
C44 . C45 . 1.527(6) yes
C44 . C46 . 1.538(6) yes
C44 . C47 . 1.526(6) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
C48 . C49 . 1.389(5) yes
C48 . C53 . 1.405(4) yes
C49 . C50 . 1.411(5) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.392(5) yes
C50 . C60 . 1.539(5) yes
C51 . C52 . 1.400(5) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.389(5) yes
C52 . C54 . 1.442(4) yes
C54 . C55 . 1.399(5) yes
C54 . C59 . 1.401(5) yes
C55 . C56 . 1.388(5) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.404(5) yes
C56 . C64 . 1.530(5) yes
C57 . C58 . 1.386(5) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.411(5) yes
C60 . C61 . 1.525(6) yes
C60 . C62 . 1.522(6) yes
C60 . C63 . 1.529(6) yes
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C61 . H613 . 0.950 no
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C62 . H623 . 0.950 no
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C63 . H633 . 0.950 no
C64 . C65 . 1.535(5) yes
C64 . C66 . 1.540(5) yes
C64 . C67 . 1.528(5) yes
C65 . H651 . 0.950 no
C65 . H652 . 0.950 no
C65 . H653 . 0.950 no
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
C66 . H663 . 0.950 no
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
C67 . H673 . 0.950 no
C68 . C69 . 1.366(5) yes
C68 . H681 . 0.950 no
C69 . C70 . 1.407(5) yes
C69 . H691 . 0.950 no
C70 . C71 . 1.515(5) yes
C71 . C73 . 1.530(6) yes
C71 . C74 . 1.525(6) yes
C71 . C713 . 1.517(6) yes
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C73 . H733 . 0.950 no
C74 . H741 . 0.950 no
C74 . H742 . 0.950 no
C74 . H743 . 0.950 no
C75 . H751 . 0.950 no
C75 . H752 . 0.950 no
C75 . H753 . 0.950 no
C76 . H761 . 0.950 no
C76 . H762 . 0.950 no
C76 . H763 . 0.950 no
C77 . H771 . 0.952 no
C77 . H772 . 0.955 no
C77 . H773 . 0.954 no
C78 . H781 . 0.950 no
C78 . H782 . 0.950 no
C78 . H783 . 0.950 no
C79 . H791 . 0.950 no
C79 . H792 . 0.950 no
C79 . H793 . 0.950 no
C80 . H801 . 0.950 no
C80 . H802 . 0.950 no
C80 . H803 . 0.950 no
C81 . C82 . 1.485(5) yes
C81 . H811 . 0.950 no
C81 . H812 . 0.950 no
C81 . H813 . 0.950 no
C82 . C83 . 1.501(5) yes
C82 . H821 . 0.950 no
C82 . H822 . 0.950 no
C83 . C84 . 1.501(5) yes
C83 . H831 . 0.950 no
C83 . H832 . 0.950 no
C84 . C85 . 1.496(6) yes
C84 . H841 . 0.950 no
C84 . H842 . 0.950 no
C85 . H851 . 0.950 no
C85 . H852 . 0.950 no
C85 . H853 . 0.950 no
C86 . C87 . 1.436(15) yes
C86 . C91 . 1.405(8) yes
C86 . H861 . 0.950 no
C87 . C88 . 1.351(8) yes
C87 . H871 . 0.950 no
C88 . C89 . 1.344(13) yes
C88 . H881 . 0.950 no
C89 . C90 . 1.431(8) yes
C89 . H891 . 0.950 no
C90 . C91 . 1.385(14) yes
C90 . H901 . 0.950 no
C91 . H911 . 0.950 no
C92 . C93 . 1.490(7) yes
C92 . H921 . 0.950 no
C92 . H922 . 0.950 no
C92 . H923 . 0.950 no
C93 . C94 . 1.490(7) yes
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
C94 . C95 . 1.474(7) yes
C94 . H941 . 0.950 no
C94 . H942 . 0.950 no
C95 . C96 . 1.473(7) yes
C95 . H951 . 0.950 no
C95 . H952 . 0.950 no
C96 . H961 . 0.950 no
C96 . H962 . 0.950 no
C96 . H963 . 0.950 no
C101 . C102 . 1.387(8) yes
C101 . C104 . 1.498(7) yes
C102 . C103 . 1.370(8) yes
C102 . H1021 . 0.950 no
C103 . H1031 . 0.950 no
C104 . C105 . 1.519(10) yes
C104 . C106 . 1.535(10) yes
C104 . C107 . 1.522(10) yes
C105 . H1051 . 0.950 no
C105 . H1052 . 0.950 no
C105 . H1053 . 0.950 no
C106 . H1061 . 0.950 no
C106 . H1062 . 0.950 no
C106 . H1063 . 0.950 no
C107 . H1071 . 0.950 no
C107 . H1072 . 0.950 no
C107 . H1073 . 0.950 no
C108 . C109 . 1.388(8) yes
C108 . C113 . 1.389(8) yes
C109 . C110 . 1.416(8) yes
C109 . H1091 . 0.950 no
C110 . C111 . 1.395(8) yes
C110 . C120 . 1.541(7) yes
C111 . C112 . 1.404(8) yes
C111 . H1111 . 0.950 no
C112 . C113 . 1.410(5) yes
C112 . C114 . 1.443(6) yes
C114 . C115 . 1.385(8) yes
C114 . C119 . 1.414(5) yes
C115 . C116 . 1.387(8) yes
C115 . H1151 . 0.950 no
C116 . C117 . 1.410(8) yes
C117 . C118 . 1.369(8) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.401(8) yes
C120 . C121 . 1.518(10) yes
C120 . C122 . 1.532(10) yes
C120 . C123 . 1.530(10) yes
C121 . H1211 . 0.950 no
C121 . H1212 . 0.950 no
C121 . H1213 . 0.950 no
C122 . H1221 . 0.950 no
C122 . H1222 . 0.950 no
C122 . H1223 . 0.950 no
C123 . H1231 . 0.950 no
C123 . H1232 . 0.950 no
C123 . H1233 . 0.950 no
C125 . H1251 . 0.950 no
C125 . H1252 . 0.950 no
C125 . H1253 . 0.950 no
C126 . H1261 . 0.950 no
C126 . H1262 . 0.950 no
C126 . H1263 . 0.950 no
C127 . H1271 . 0.950 no
C127 . H1272 . 0.950 no
C127 . H1273 . 0.950 no
C128 . C129 . 1.372(8) yes
C128 . H1281 . 0.950 no
C129 . C130 . 1.407(8) yes
C129 . H1291 . 0.950 no
C130 . C131 . 1.519(7) yes
C131 . C132 . 1.537(10) yes
C131 . C133 . 1.511(10) yes
C131 . C134 . 1.534(10) yes
C132 . H1321 . 0.950 no
C132 . H1322 . 0.950 no
C132 . H1323 . 0.950 no
C133 . H1331 . 0.950 no
C133 . H1332 . 0.950 no
C133 . H1333 . 0.950 no
C134 . H1341 . 0.950 no
C134 . H1342 . 0.950 no
C134 . H1343 . 0.950 no
C181 . C182 . 1.491(7) yes
C181 . H1811 . 0.950 no
C181 . H1812 . 0.950 no
C181 . H1813 . 0.950 no
C182 . C183 . 1.495(7) yes
C182 . H1821 . 0.950 no
C182 . H1822 . 0.950 no
C183 . C184 . 1.497(7) yes
C183 . H1831 . 0.950 no
C183 . H1832 . 0.950 no
C184 . C185 . 1.492(7) yes
C184 . H1841 . 0.950 no
C184 . H1842 . 0.950 no
C185 . H1851 . 0.950 no
C185 . H1852 . 0.950 no
C185 . H1853 . 0.950 no
C713 . H7131 . 0.950 no
C713 . H7132 . 0.950 no
C713 . H7133 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Si1 . Fe1 . Si2 . 57.71(3) yes
Si1 . Fe1 . N1 . 106.83(9) yes
Si2 . Fe1 . N1 . 138.01(8) yes
Si1 . Fe1 . N3 . 125.09(8) yes
Si2 . Fe1 . N3 . 132.51(8) yes
N1 . Fe1 . N3 . 89.13(11) yes
Si1 . Fe1 . N6 . 29.89(10) yes
Si2 . Fe1 . N6 . 27.97(10) yes
N1 . Fe1 . N6 . 124.86(12) yes
N3 . Fe1 . N6 . 137.89(12) yes
Si1 . Fe1 . Si2 . 57.71(3) yes
Si1 . Fe1 . N6 . 29.89(10) yes
Si2 . Fe1 . N6 . 27.97(10) yes
Si1 . Fe1 . N101 . 131.5(3) yes
Si2 . Fe1 . N101 . 97.3(3) yes
N6 . Fe1 . N101 . 114.5(3) yes
Si1 . Fe1 . N103 . 145.5(6) yes
Si2 . Fe1 . N103 . 110.5(7) yes
N6 . Fe1 . N103 . 133.0(7) yes
N101 . Fe1 . N103 . 79.4(6) yes
Si3 . Fe2 . Si4 . 59.04(3) yes
Si3 . Fe2 . N7 . 98.83(9) yes
Si4 . Fe2 . N7 . 149.58(9) yes
Si3 . Fe2 . N9 . 123.88(9) yes
Si4 . Fe2 . N9 . 121.26(9) yes
N7 . Fe2 . N9 . 87.87(12) yes
Si3 . Fe2 . N12 . 29.60(9) yes
Si4 . Fe2 . N12 . 30.07(9) yes
N7 . Fe2 . N12 . 123.29(13) yes
N9 . Fe2 . N12 . 132.78(13) yes
Fe1 . Si1 . Si2 . 62.61(3) yes
Fe1 . Si1 . N6 . 33.73(11) yes
Si2 . Si1 . N6 . 29.05(11) yes
Fe1 . Si1 . C35 . 120.79(15) yes
Si2 . Si1 . C35 . 102.61(17) yes
N6 . Si1 . C35 . 112.21(19) yes
Fe1 . Si1 . C36 . 76.16(15) yes
Si2 . Si1 . C36 . 137.70(17) yes
N6 . Si1 . C36 . 109.75(19) yes
C35 . Si1 . C36 . 106.4(3) yes
Fe1 . Si1 . C37 . 128.06(17) yes
Si2 . Si1 . C37 . 92.16(16) yes
N6 . Si1 . C37 . 113.0(2) yes
C35 . Si1 . C37 . 108.2(2) yes
C36 . Si1 . C37 . 106.9(2) yes
Si1 . Si2 . Fe1 . 59.69(3) yes
Si1 . Si2 . N6 . 28.73(10) yes
Fe1 . Si2 . N6 . 31.14(10) yes
Si1 . Si2 . C38 . 134.29(16) yes
Fe1 . Si2 . C38 . 87.52(14) yes
N6 . Si2 . C38 . 111.68(18) yes
Si1 . Si2 . C39 . 87.47(15) yes
Fe1 . Si2 . C39 . 141.46(16) yes
N6 . Si2 . C39 . 113.08(19) yes
C38 . Si2 . C39 . 105.1(2) yes
Si1 . Si2 . C40 . 109.30(16) yes
Fe1 . Si2 . C40 . 101.39(15) yes
N6 . Si2 . C40 . 110.30(19) yes
C38 . Si2 . C40 . 107.7(2) yes
C39 . Si2 . C40 . 108.7(2) yes
Fe2 . Si3 . Si4 . 60.06(3) yes
Fe2 . Si3 . N12 . 33.24(10) yes
Si4 . Si3 . N12 . 27.60(10) yes
Fe2 . Si3 . C75 . 99.71(14) yes
Si4 . Si3 . C75 . 107.59(15) yes
N12 . Si3 . C75 . 111.19(18) yes
Fe2 . Si3 . C76 . 87.03(14) yes
Si4 . Si3 . C76 . 134.44(15) yes
N12 . Si3 . C76 . 111.22(18) yes
C75 . Si3 . C76 . 108.4(2) yes
Fe2 . Si3 . C77 . 143.70(15) yes
Si4 . Si3 . C77 . 89.04(15) yes
N12 . Si3 . C77 . 112.48(18) yes
C75 . Si3 . C77 . 108.1(2) yes
C76 . Si3 . C77 . 105.1(2) yes
Fe2 . Si4 . Si3 . 60.90(3) yes
Fe2 . Si4 . N12 . 33.95(11) yes
Si3 . Si4 . N12 . 27.73(11) yes
Fe2 . Si4 . C78 . 128.2(2) yes
Si3 . Si4 . C78 . 102.46(18) yes
N12 . Si4 . C78 . 113.0(2) yes
Fe2 . Si4 . C79 . 76.51(16) yes
Si3 . Si4 . C79 . 137.41(17) yes
N12 . Si4 . C79 . 110.1(2) yes
C78 . Si4 . C79 . 104.5(3) yes
Fe2 . Si4 . C80 . 121.2(2) yes
Si3 . Si4 . C80 . 92.9(2) yes
N12 . Si4 . C80 . 112.0(2) yes
C78 . Si4 . C80 . 107.4(3) yes
C79 . Si4 . C80 . 109.4(3) yes
Fe1 . N1 . N2 . 119.32(11) yes
Fe1 . N1 . C1 . 133.65(12) yes
N2 . N1 . C1 . 105.87(7) yes
N1 . N2 . C3 . 110.14(7) yes
N1 . N2 . C8 . 121.79(8) yes
C3 . N2 . C8 . 127.68(8) yes
Fe1 . N3 . C13 . 110.28(17) yes
Fe1 . N3 . C19 . 130.6(2) yes
C13 . N3 . C19 . 104.19(8) yes
N5 . N4 . C18 . 120.82(8) yes
N5 . N4 . C28 . 112.08(7) yes
C18 . N4 . C28 . 126.71(8) yes
N4 . N5 . C30 . 104.60(8) yes
Fe1 . N6 . Si2 . 120.89(17) yes
Fe1 . N6 . Si1 . 116.38(17) yes
Si2 . N6 . Si1 . 122.22(18) yes
Fe2 . N7 . N8 . 117.3(2) yes
Fe2 . N7 . C41 . 136.4(3) yes
N8 . N7 . C41 . 106.2(3) yes
N7 . N8 . C43 . 110.2(3) yes
N7 . N8 . C48 . 120.3(3) yes
C43 . N8 . C48 . 129.5(3) yes
Fe2 . N9 . C53 . 100.9(2) yes
Fe2 . N9 . C59 . 125.8(2) yes
C53 . N9 . C59 . 103.7(3) yes
N11 . N10 . C58 . 120.2(3) yes
N11 . N10 . C68 . 111.6(3) yes
C58 . N10 . C68 . 128.1(3) yes
N10 . N11 . C70 . 105.6(3) yes
Fe2 . N12 . Si3 . 117.15(17) yes
Fe2 . N12 . Si4 . 115.98(17) yes
Si3 . N12 . Si4 . 124.67(19) yes
Fe1 . N101 . N102 . 124.4(6) yes
Fe1 . N101 . C101 . 129.8(6) yes
N102 . N101 . C101 . 105.85(9) yes
N101 . N102 . C103 . 110.22(8) yes
N101 . N102 . C108 . 121.89(9) yes
C103 . N102 . C108 . 127.79(9) yes
Fe1 . N103 . C113 . 108(2) yes
Fe1 . N103 . C119 . 120.5(19) yes
C113 . N103 . C119 . 104.16(9) yes
N105 . N104 . C118 . 120.88(10) yes
N105 . N104 . C128 . 112.07(10) yes
C118 . N104 . C128 . 126.73(10) yes
N104 . N105 . C130 . 104.55(9) yes
N1 . C1 . C2 . 109.95(7) yes
N1 . C1 . C4 . 120.27(7) yes
C2 . C1 . C4 . 129.61(7) yes
C1 . C2 . C3 . 105.71(8) yes
C1 . C2 . H21 . 127.1 no
C3 . C2 . H21 . 127.2 no
C2 . C3 . N2 . 108.32(8) yes
C2 . C3 . H31 . 125.9 no
N2 . C3 . H31 . 125.8 no
C1 . C4 . C5 . 110.47(9) yes
C1 . C4 . C6 . 109.11(8) yes
C5 . C4 . C6 . 109.31(9) yes
C1 . C4 . C7 . 108.12(9) yes
C5 . C4 . C7 . 111.01(9) yes
C6 . C4 . C7 . 108.78(9) yes
C4 . C5 . H51 . 109.4 no
C4 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
C4 . C5 . H53 . 109.5 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C4 . C6 . H61 . 109.4 no
C4 . C6 . H62 . 109.4 no
H61 . C6 . H62 . 109.5 no
C4 . C6 . H63 . 109.6 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
C4 . C7 . H71 . 109.4 no
C4 . C7 . H72 . 109.4 no
H71 . C7 . H72 . 109.5 no
C4 . C7 . H73 . 109.5 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
N2 . C8 . C9 . 118.82(15) yes
N2 . C8 . C13 . 120.37(17) yes
C9 . C8 . C13 . 120.52(8) yes
C8 . C9 . C10 . 121.41(8) yes
C8 . C9 . H91 . 119.4 no
C10 . C9 . H91 . 119.2 no
C9 . C10 . C11 . 117.87(7) yes
C9 . C10 . C20 . 121.19(7) yes
C11 . C10 . C20 . 120.92(7) yes
C10 . C11 . C12 . 120.83(7) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 119.6 no
C11 . C12 . C13 . 120.43(7) yes
C11 . C12 . C14 . 134.62(7) yes
C13 . C12 . C14 . 104.88(6) yes
C12 . C13 . C8 . 118.70(8) yes
C12 . C13 . N3 . 112.87(8) yes
C8 . C13 . N3 . 128.30(11) yes
C12 . C14 . C15 . 133.19(10) yes
C12 . C14 . C19 . 105.90(7) yes
C15 . C14 . C19 . 120.81(8) yes
C14 . C15 . C16 . 119.99(8) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 120.1 no
C15 . C16 . C17 . 118.57(8) yes
C15 . C16 . C24 . 121.7(2) yes
C17 . C16 . C24 . 119.6(2) yes
C16 . C17 . C18 . 122.29(8) yes
C16 . C17 . H171 . 118.8 no
C18 . C17 . H171 . 118.9 no
N4 . C18 . C17 . 121.15(17) yes
N4 . C18 . C19 . 119.68(15) yes
C17 . C18 . C19 . 119.07(8) yes
C14 . C19 . C18 . 119.16(8) yes
C14 . C19 . N3 . 112.01(8) yes
C18 . C19 . N3 . 128.61(11) yes
C10 . C20 . C21 . 113.10(8) yes
C10 . C20 . C22 . 109.03(9) yes
C21 . C20 . C22 . 108.24(9) yes
C10 . C20 . C23 . 108.05(9) yes
C21 . C20 . C23 . 108.13(9) yes
C22 . C20 . C23 . 110.28(9) yes
C20 . C21 . H211 . 109.5 no
C20 . C21 . H212 . 109.7 no
H211 . C21 . H212 . 109.5 no
C20 . C21 . H213 . 109.2 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C20 . C22 . H221 . 109.5 no
C20 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 109.5 no
C20 . C22 . H223 . 109.3 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C20 . C23 . H231 . 109.5 no
C20 . C23 . H232 . 109.5 no
H231 . C23 . H232 . 109.5 no
C20 . C23 . H233 . 109.5 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C25 . C24 . C26 . 106.6(5) yes
C25 . C24 . C27 . 109.6(5) yes
C26 . C24 . C27 . 108.7(5) yes
C125 . C24 . C126 . 106.7(8) yes
C125 . C24 . C127 . 111.0(8) yes
C126 . C24 . C127 . 111.4(8) yes
C24 . C25 . H251 . 109.4 no
C24 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.5 no
C24 . C25 . H253 . 109.5 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
C24 . C26 . H261 . 109.7 no
C24 . C26 . H262 . 109.3 no
H261 . C26 . H262 . 109.5 no
C24 . C26 . H263 . 109.4 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C24 . C27 . H271 . 109.4 no
C24 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
C24 . C27 . H273 . 109.6 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
N4 . C28 . C29 . 106.92(8) yes
N4 . C28 . H281 . 126.5 no
C29 . C28 . H281 . 126.5 no
C28 . C29 . C30 . 105.35(8) yes
C28 . C29 . H291 . 127.3 no
C30 . C29 . H291 . 127.3 no
C29 . C30 . N5 . 111.01(7) yes
C29 . C30 . C31 . 128.02(7) yes
N5 . C30 . C31 . 120.94(7) yes
C30 . C31 . C32 . 110.06(9) yes
C30 . C31 . C33 . 110.49(9) yes
C32 . C31 . C33 . 108.46(9) yes
C30 . C31 . C34 . 107.75(9) yes
C32 . C31 . C34 . 108.11(9) yes
C33 . C31 . C34 . 111.93(9) yes
C31 . C32 . H321 . 109.4 no
C31 . C32 . H322 . 109.4 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 109.6 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C31 . C33 . H331 . 109.4 no
C31 . C33 . H332 . 109.4 no
H331 . C33 . H332 . 109.5 no
C31 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . H341 . 109.3 no
C31 . C34 . H342 . 109.9 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 109.2 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
Si1 . C35 . H351 . 110.2 no
Si1 . C35 . H352 . 110.3 no
H351 . C35 . H352 . 109.3 no
Si1 . C35 . H353 . 109.8 no
H351 . C35 . H353 . 108.6 no
H352 . C35 . H353 . 108.6 no
Si1 . C36 . H361 . 109.5 no
Si1 . C36 . H362 . 109.4 no
H361 . C36 . H362 . 109.5 no
Si1 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
Si1 . C37 . H371 . 109.4 no
Si1 . C37 . H372 . 109.4 no
H371 . C37 . H372 . 109.5 no
Si1 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
Si2 . C38 . H381 . 109.4 no
Si2 . C38 . H382 . 109.4 no
H381 . C38 . H382 . 109.5 no
Si2 . C38 . H383 . 109.6 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
Si2 . C39 . H391 . 109.5 no
Si2 . C39 . H392 . 109.4 no
H391 . C39 . H392 . 109.5 no
Si2 . C39 . H393 . 109.5 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
Si2 . C40 . H401 . 109.5 no
Si2 . C40 . H402 . 109.4 no
H401 . C40 . H402 . 109.5 no
Si2 . C40 . H403 . 109.5 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
N7 . C41 . C42 . 109.9(3) yes
N7 . C41 . C44 . 121.5(3) yes
C42 . C41 . C44 . 128.6(3) yes
C41 . C42 . C43 . 106.0(3) yes
C41 . C42 . H421 . 126.9 no
C43 . C42 . H421 . 127.1 no
C42 . C43 . N8 . 107.7(3) yes
C42 . C43 . H431 . 126.1 no
N8 . C43 . H431 . 126.2 no
C41 . C44 . C45 . 110.7(3) yes
C41 . C44 . C46 . 109.5(3) yes
C45 . C44 . C46 . 108.8(3) yes
C41 . C44 . C47 . 108.3(3) yes
C45 . C44 . C47 . 109.8(3) yes
C46 . C44 . C47 . 109.8(3) yes
C44 . C45 . H451 . 109.5 no
C44 . C45 . H452 . 109.5 no
H451 . C45 . H452 . 109.5 no
C44 . C45 . H453 . 109.4 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C44 . C46 . H461 . 109.6 no
C44 . C46 . H462 . 109.1 no
H461 . C46 . H462 . 109.5 no
C44 . C46 . H463 . 109.7 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C44 . C47 . H471 . 109.5 no
C44 . C47 . H472 . 109.5 no
H471 . C47 . H472 . 109.5 no
C44 . C47 . H473 . 109.4 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
N8 . C48 . C49 . 121.3(3) yes
N8 . C48 . C53 . 120.0(3) yes
C49 . C48 . C53 . 118.7(3) yes
C48 . C49 . C50 . 121.7(3) yes
C48 . C49 . H491 . 119.1 no
C50 . C49 . H491 . 119.2 no
C49 . C50 . C51 . 118.7(3) yes
C49 . C50 . C60 . 118.4(3) yes
C51 . C50 . C60 . 122.8(3) yes
C50 . C51 . C52 . 120.0(3) yes
C50 . C51 . H511 . 120.0 no
C52 . C51 . H511 . 120.0 no
C51 . C52 . C53 . 120.7(3) yes
C51 . C52 . C54 . 133.8(3) yes
C53 . C52 . C54 . 105.5(3) yes
C48 . C53 . N9 . 127.2(3) yes
C48 . C53 . C52 . 120.0(3) yes
N9 . C53 . C52 . 112.7(3) yes
C52 . C54 . C55 . 133.1(3) yes
C52 . C54 . C59 . 105.9(3) yes
C55 . C54 . C59 . 121.0(3) yes
C54 . C55 . C56 . 120.2(3) yes
C54 . C55 . H551 . 119.9 no
C56 . C55 . H551 . 119.9 no
C55 . C56 . C57 . 118.2(3) yes
C55 . C56 . C64 . 123.4(3) yes
C57 . C56 . C64 . 118.2(3) yes
C56 . C57 . C58 . 122.8(3) yes
C56 . C57 . H571 . 118.6 no
C58 . C57 . H571 . 118.6 no
N10 . C58 . C57 . 120.5(3) yes
N10 . C58 . C59 . 121.1(3) yes
C57 . C58 . C59 . 118.4(3) yes
C58 . C59 . C54 . 119.2(3) yes
C58 . C59 . N9 . 128.6(3) yes
C54 . C59 . N9 . 112.1(3) yes
C50 . C60 . C61 . 110.9(3) yes
C50 . C60 . C62 . 108.7(3) yes
C61 . C60 . C62 . 107.8(4) yes
C50 . C60 . C63 . 112.5(3) yes
C61 . C60 . C63 . 108.9(4) yes
C62 . C60 . C63 . 107.8(4) yes
C60 . C61 . H611 . 109.4 no
C60 . C61 . H612 . 109.5 no
H611 . C61 . H612 . 109.5 no
C60 . C61 . H613 . 109.5 no
H611 . C61 . H613 . 109.5 no
H612 . C61 . H613 . 109.5 no
C60 . C62 . H621 . 109.4 no
C60 . C62 . H622 . 109.5 no
H621 . C62 . H622 . 109.5 no
C60 . C62 . H623 . 109.5 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.5 no
C60 . C63 . H631 . 109.4 no
C60 . C63 . H632 . 109.5 no
H631 . C63 . H632 . 109.5 no
C60 . C63 . H633 . 109.4 no
H631 . C63 . H633 . 109.5 no
H632 . C63 . H633 . 109.5 no
C56 . C64 . C65 . 108.7(3) yes
C56 . C64 . C66 . 109.9(3) yes
C65 . C64 . C66 . 109.9(3) yes
C56 . C64 . C67 . 112.2(3) yes
C65 . C64 . C67 . 108.8(3) yes
C66 . C64 . C67 . 107.4(3) yes
C64 . C65 . H651 . 109.5 no
C64 . C65 . H652 . 109.5 no
H651 . C65 . H652 . 109.5 no
C64 . C65 . H653 . 109.4 no
H651 . C65 . H653 . 109.5 no
H652 . C65 . H653 . 109.5 no
C64 . C66 . H661 . 109.5 no
C64 . C66 . H662 . 109.5 no
H661 . C66 . H662 . 109.5 no
C64 . C66 . H663 . 109.4 no
H661 . C66 . H663 . 109.5 no
H662 . C66 . H663 . 109.5 no
C64 . C67 . H671 . 109.2 no
C64 . C67 . H672 . 109.6 no
H671 . C67 . H672 . 109.5 no
C64 . C67 . H673 . 109.6 no
H671 . C67 . H673 . 109.5 no
H672 . C67 . H673 . 109.5 no
N10 . C68 . C69 . 106.2(3) yes
N10 . C68 . H681 . 126.9 no
C69 . C68 . H681 . 126.9 no
C68 . C69 . C70 . 106.1(3) yes
C68 . C69 . H691 . 127.0 no
C70 . C69 . H691 . 126.9 no
C69 . C70 . N11 . 110.6(3) yes
C69 . C70 . C71 . 128.7(3) yes
N11 . C70 . C71 . 120.7(3) yes
C70 . C71 . C73 . 109.5(3) yes
C70 . C71 . C74 . 108.4(3) yes
C73 . C71 . C74 . 110.0(4) yes
C70 . C71 . C713 . 110.2(3) yes
C73 . C71 . C713 . 109.9(3) yes
C74 . C71 . C713 . 108.9(4) yes
C71 . C73 . H731 . 109.4 no
C71 . C73 . H732 . 109.5 no
H731 . C73 . H732 . 109.5 no
C71 . C73 . H733 . 109.6 no
H731 . C73 . H733 . 109.5 no
H732 . C73 . H733 . 109.5 no
C71 . C74 . H741 . 109.5 no
C71 . C74 . H742 . 109.4 no
H741 . C74 . H742 . 109.5 no
C71 . C74 . H743 . 109.6 no
H741 . C74 . H743 . 109.5 no
H742 . C74 . H743 . 109.5 no
Si3 . C75 . H751 . 109.4 no
Si3 . C75 . H752 . 109.4 no
H751 . C75 . H752 . 109.5 no
Si3 . C75 . H753 . 109.5 no
H751 . C75 . H753 . 109.5 no
H752 . C75 . H753 . 109.5 no
Si3 . C76 . H761 . 109.5 no
Si3 . C76 . H762 . 109.5 no
H761 . C76 . H762 . 109.5 no
Si3 . C76 . H763 . 109.4 no
H761 . C76 . H763 . 109.5 no
H762 . C76 . H763 . 109.5 no
Si3 . C77 . H771 . 110.2 no
Si3 . C77 . H772 . 110.0 no
H771 . C77 . H772 . 108.9 no
Si3 . C77 . H773 . 110.1 no
H771 . C77 . H773 . 109.0 no
H772 . C77 . H773 . 108.7 no
Si4 . C78 . H781 . 109.5 no
Si4 . C78 . H782 . 109.3 no
H781 . C78 . H782 . 109.5 no
Si4 . C78 . H783 . 109.6 no
H781 . C78 . H783 . 109.5 no
H782 . C78 . H783 . 109.5 no
Si4 . C79 . H791 . 109.4 no
Si4 . C79 . H792 . 109.4 no
H791 . C79 . H792 . 109.5 no
Si4 . C79 . H793 . 109.6 no
H791 . C79 . H793 . 109.5 no
H792 . C79 . H793 . 109.5 no
Si4 . C80 . H801 . 109.4 no
Si4 . C80 . H802 . 109.6 no
H801 . C80 . H802 . 109.5 no
Si4 . C80 . H803 . 109.4 no
H801 . C80 . H803 . 109.5 no
H802 . C80 . H803 . 109.5 no
C82 . C81 . H811 . 109.7 no
C82 . C81 . H812 . 109.5 no
H811 . C81 . H812 . 109.5 no
C82 . C81 . H813 . 109.1 no
H811 . C81 . H813 . 109.5 no
H812 . C81 . H813 . 109.5 no
C81 . C82 . C83 . 112.35(7) yes
C81 . C82 . H821 . 108.7 no
C83 . C82 . H821 . 108.8 no
C81 . C82 . H822 . 109.1 no
C83 . C82 . H822 . 108.5 no
H821 . C82 . H822 . 109.5 no
C82 . C83 . C84 . 114.91(7) yes
C82 . C83 . H831 . 108.0 no
C84 . C83 . H831 . 107.7 no
C82 . C83 . H832 . 108.3 no
C84 . C83 . H832 . 108.4 no
H831 . C83 . H832 . 109.5 no
C83 . C84 . C85 . 112.36(7) yes
C83 . C84 . H841 . 108.7 no
C85 . C84 . H841 . 108.9 no
C83 . C84 . H842 . 108.4 no
C85 . C84 . H842 . 109.0 no
H841 . C84 . H842 . 109.5 no
C84 . C85 . H851 . 109.5 no
C84 . C85 . H852 . 109.5 no
H851 . C85 . H852 . 109.5 no
C84 . C85 . H853 . 109.4 no
H851 . C85 . H853 . 109.5 no
H852 . C85 . H853 . 109.5 no
C87 . C86 . C91 . 114.9(10) yes
C87 . C86 . H861 . 123.2 no
C91 . C86 . H861 . 121.9 no
C86 . C87 . C88 . 123.2(10) yes
C86 . C87 . H871 . 117.9 no
C88 . C87 . H871 . 118.9 no
C87 . C88 . C89 . 112.5(10) yes
C87 . C88 . H881 . 121.0 no
C89 . C88 . H881 . 126.6 no
C88 . C89 . C90 . 135.5(10) yes
C88 . C89 . H891 . 111.6 no
C90 . C89 . H891 . 112.9 no
C89 . C90 . C91 . 104.8(9) yes
C89 . C90 . H901 . 127.2 no
C91 . C90 . H901 . 128.0 no
C86 . C91 . C90 . 129.0(11) yes
C86 . C91 . H911 . 118.2 no
C90 . C91 . H911 . 112.8 no
C93 . C92 . H921 . 97.1 no
C93 . C92 . H922 . 128.7 no
H921 . C92 . H922 . 109.5 no
C93 . C92 . H923 . 101.2 no
H921 . C92 . H923 . 109.5 no
H922 . C92 . H923 . 109.5 no
C92 . C93 . C94 . 112.31(7) yes
C92 . C93 . H931 . 100.8 no
C94 . C93 . H931 . 100.2 no
C92 . C93 . H932 . 128.3 no
C94 . C93 . H932 . 102.5 no
H931 . C93 . H932 . 109.5 no
C93 . C94 . C95 . 114.95(7) yes
C93 . C94 . H941 . 95.5 no
C95 . C94 . H941 . 107.3 no
C93 . C94 . H942 . 108.4 no
C95 . C94 . H942 . 118.7 no
H941 . C94 . H942 . 109.5 no
C94 . C95 . C96 . 112.33(7) yes
C94 . C95 . H951 . 100.4 no
C96 . C95 . H951 . 94.6 no
C94 . C95 . H952 . 119.6 no
C96 . C95 . H952 . 115.9 no
H951 . C95 . H952 . 109.5 no
C95 . C96 . H961 . 115.8 no
C95 . C96 . H962 . 116.4 no
H961 . C96 . H962 . 109.5 no
C95 . C96 . H963 . 95.1 no
H961 . C96 . H963 . 109.5 no
H962 . C96 . H963 . 109.5 no
N101 . C101 . C102 . 109.92(8) yes
N101 . C101 . C104 . 120.23(9) yes
C102 . C101 . C104 . 129.58(9) yes
C101 . C102 . C103 . 105.70(9) yes
C101 . C102 . H1021 . 127.0 no
C103 . C102 . H1021 . 127.3 no
C102 . C103 . N102 . 108.31(9) yes
C102 . C103 . H1031 . 125.8 no
N102 . C103 . H1031 . 125.9 no
C101 . C104 . C105 . 110.46(9) yes
C101 . C104 . C106 . 109.11(9) yes
C105 . C104 . C106 . 109.32(9) yes
C101 . C104 . C107 . 108.12(9) yes
C105 . C104 . C107 . 111.01(9) yes
C106 . C104 . C107 . 108.77(9) yes
C104 . C105 . H1051 . 109.8 no
C104 . C105 . H1052 . 109.3 no
H1051 . C105 . H1052 . 109.5 no
C104 . C105 . H1053 . 109.3 no
H1051 . C105 . H1053 . 109.5 no
H1052 . C105 . H1053 . 109.5 no
C104 . C106 . H1061 . 109.2 no
C104 . C106 . H1062 . 109.8 no
H1061 . C106 . H1062 . 109.5 no
C104 . C106 . H1063 . 109.4 no
H1061 . C106 . H1063 . 109.5 no
H1062 . C106 . H1063 . 109.5 no
C104 . C107 . H1071 . 109.3 no
C104 . C107 . H1072 . 109.6 no
H1071 . C107 . H1072 . 109.5 no
C104 . C107 . H1073 . 109.5 no
H1071 . C107 . H1073 . 109.5 no
H1072 . C107 . H1073 . 109.5 no
N102 . C108 . C109 . 119.9(8) yes
N102 . C108 . C113 . 119.4(6) yes
C109 . C108 . C113 . 120.52(10) yes
C108 . C109 . C110 . 121.39(10) yes
C108 . C109 . H1091 . 119.7 no
C110 . C109 . H1091 . 118.9 no
C109 . C110 . C111 . 117.84(8) yes
C109 . C110 . C120 . 121.19(9) yes
C111 . C110 . C120 . 120.96(9) yes
C110 . C111 . C112 . 120.79(10) yes
C110 . C111 . H1111 . 120.0 no
C112 . C111 . H1111 . 119.2 no
C111 . C112 . C113 . 120.41(9) yes
C111 . C112 . C114 . 134.65(9) yes
C113 . C112 . C114 . 104.87(6) yes
C112 . C113 . N103 . 112.85(9) yes
C112 . C113 . C108 . 118.68(10) yes
N103 . C113 . C108 . 128.47(14) yes
C112 . C114 . C115 . 132.7(2) yes
C112 . C114 . C119 . 105.89(9) yes
C115 . C114 . C119 . 120.83(9) yes
C114 . C115 . C116 . 120.00(9) yes
C114 . C115 . H1151 . 118.3 no
C116 . C115 . H1151 . 120.9 no
C24 . C116 . C115 . 119.1(10) yes
C24 . C116 . C117 . 120.9(10) yes
C115 . C116 . C117 . 118.62(9) yes
C116 . C117 . C118 . 122.30(9) yes
C116 . C117 . H1171 . 117.3 no
C118 . C117 . H1171 . 120.3 no
N104 . C118 . C117 . 118.0(7) yes
N104 . C118 . C119 . 122.5(6) yes
C117 . C118 . C119 . 119.06(9) yes
C114 . C119 . C118 . 119.18(9) yes
C114 . C119 . N103 . 111.98(9) yes
C118 . C119 . N103 . 127.4(4) yes
C110 . C120 . C121 . 113.10(9) yes
C110 . C120 . C122 . 109.03(9) yes
C121 . C120 . C122 . 108.23(9) yes
C110 . C120 . C123 . 108.05(9) yes
C121 . C120 . C123 . 108.13(9) yes
C122 . C120 . C123 . 110.28(9) yes
C120 . C121 . H1211 . 109.1 no
C120 . C121 . H1212 . 110.0 no
H1211 . C121 . H1212 . 109.5 no
C120 . C121 . H1213 . 109.3 no
H1211 . C121 . H1213 . 109.5 no
H1212 . C121 . H1213 . 109.5 no
C120 . C122 . H1221 . 109.8 no
C120 . C122 . H1222 . 110.0 no
H1221 . C122 . H1222 . 109.5 no
C120 . C122 . H1223 . 108.6 no
H1221 . C122 . H1223 . 109.5 no
H1222 . C122 . H1223 . 109.5 no
C120 . C123 . H1231 . 109.5 no
C120 . C123 . H1232 . 109.0 no
H1231 . C123 . H1232 . 109.5 no
C120 . C123 . H1233 . 109.9 no
H1231 . C123 . H1233 . 109.5 no
H1232 . C123 . H1233 . 109.5 no
C24 . C125 . H1251 . 109.7 no
C24 . C125 . H1252 . 109.6 no
H1251 . C125 . H1252 . 109.5 no
C24 . C125 . H1253 . 109.1 no
H1251 . C125 . H1253 . 109.5 no
H1252 . C125 . H1253 . 109.5 no
C24 . C126 . H1261 . 109.3 no
C24 . C126 . H1262 . 109.3 no
H1261 . C126 . H1262 . 109.5 no
C24 . C126 . H1263 . 109.8 no
H1261 . C126 . H1263 . 109.5 no
H1262 . C126 . H1263 . 109.5 no
C24 . C127 . H1271 . 109.6 no
C24 . C127 . H1272 . 109.2 no
H1271 . C127 . H1272 . 109.5 no
C24 . C127 . H1273 . 109.6 no
H1271 . C127 . H1273 . 109.5 no
H1272 . C127 . H1273 . 109.5 no
N104 . C128 . C129 . 106.91(9) yes
N104 . C128 . H1281 . 126.6 no
C129 . C128 . H1281 . 126.5 no
C128 . C129 . C130 . 105.34(9) yes
C128 . C129 . H1291 . 127.4 no
C130 . C129 . H1291 . 127.3 no
C129 . C130 . N105 . 110.96(8) yes
C129 . C130 . C131 . 127.99(9) yes
N105 . C130 . C131 . 120.95(9) yes
C130 . C131 . C132 . 110.07(9) yes
C130 . C131 . C133 . 110.50(9) yes
C132 . C131 . C133 . 108.46(9) yes
C130 . C131 . C134 . 107.75(9) yes
C132 . C131 . C134 . 108.09(9) yes
C133 . C131 . C134 . 111.93(9) yes
C131 . C132 . H1321 . 109.5 no
C131 . C132 . H1322 . 110.2 no
H1321 . C132 . H1322 . 109.5 no
C131 . C132 . H1323 . 108.7 no
H1321 . C132 . H1323 . 109.5 no
H1322 . C132 . H1323 . 109.5 no
C131 . C133 . H1331 . 109.4 no
C131 . C133 . H1332 . 108.9 no
H1331 . C133 . H1332 . 109.5 no
C131 . C133 . H1333 . 110.2 no
H1331 . C133 . H1333 . 109.5 no
H1332 . C133 . H1333 . 109.5 no
C131 . C134 . H1341 . 109.3 no
C131 . C134 . H1342 . 109.1 no
H1341 . C134 . H1342 . 109.5 no
C131 . C134 . H1343 . 110.0 no
H1341 . C134 . H1343 . 109.5 no
H1342 . C134 . H1343 . 109.5 no
C182 . C181 . H1811 . 110.5 no
C182 . C181 . H1812 . 108.7 no
H1811 . C181 . H1812 . 109.5 no
C182 . C181 . H1813 . 109.2 no
H1811 . C181 . H1813 . 109.5 no
H1812 . C181 . H1813 . 109.5 no
C181 . C182 . C183 . 112.34(7) yes
C181 . C182 . H1821 . 108.7 no
C183 . C182 . H1821 . 110.1 no
C181 . C182 . H1822 . 108.3 no
C183 . C182 . H1822 . 107.9 no
H1821 . C182 . H1822 . 109.5 no
C182 . C183 . C184 . 114.93(7) yes
C182 . C183 . H1831 . 107.6 no
C184 . C183 . H1831 . 109.1 no
C182 . C183 . H1832 . 108.3 no
C184 . C183 . H1832 . 107.4 no
H1831 . C183 . H1832 . 109.5 no
C183 . C184 . C185 . 112.35(7) yes
C183 . C184 . H1841 . 109.7 no
C185 . C184 . H1841 . 110.1 no
C183 . C184 . H1842 . 107.9 no
C185 . C184 . H1842 . 107.3 no
H1841 . C184 . H1842 . 109.5 no
C184 . C185 . H1851 . 110.1 no
C184 . C185 . H1852 . 107.7 no
H1851 . C185 . H1852 . 109.5 no
C184 . C185 . H1853 . 110.6 no
H1851 . C185 . H1853 . 109.5 no
H1852 . C185 . H1853 . 109.5 no
C71 . C713 . H7131 . 109.5 no
C71 . C713 . H7132 . 109.5 no
H7131 . C713 . H7132 . 109.5 no
C71 . C713 . H7133 . 109.4 no
H7131 . C713 . H7133 . 109.5 no
H7132 . C713 . H7133 . 109.5 no


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Fe1 N1 N2 -33.4(2) . . . . no
N3 Fe1 N1 C1 132.3(3) . . . . no
N6 Fe1 N1 N2 119.9(2) . . . . no
N6 Fe1 N1 C1 -74.4(3) . . . . no
N1 Fe1 N3 C13 52.6(2) . . . . no
N1 Fe1 N3 C19 -175.9(3) . . . . no
N6 Fe1 N3 C13 -94.1(3) . . . . no
N6 Fe1 N3 C19 37.4(3) . . . . no
N1 Fe1 N6 Si1 -59.8(2) . . . . no
N1 Fe1 N6 Si2 128.29(17) . . . . no
N3 Fe1 N6 Si1 78.2(2) . . . . no
N3 Fe1 N6 Si2 -93.7(2) . . . . no
N12 Fe2 N9 C53 -72.4(3) . . . . no
N9 Fe2 N7 N8 -42.9(2) . . . . no
N9 Fe2 N7 C41 133.2(4) . . . . no
N12 Fe2 N7 N8 99.2(3) . . . . no
N12 Fe2 N7 C41 -84.8(4) . . . . no
N7 Fe2 N9 C53 63.2(2) . . . . no
N7 Fe2 N9 C59 179.0(3) . . . . no
N7 Fe2 N12 Si4 157.63(16) . . . . no
N12 Fe2 N9 C59 43.4(4) . . . . no
N7 Fe2 N12 Si3 -38.4(2) . . . . no
N9 Fe2 N12 Si3 84.8(2) . . . . no
N9 Fe2 N12 Si4 -79.2(2) . . . . no
C35 Si1 N6 Fe1 112.6(2) . . . . no
C37 Si1 N6 Si2 47.1(3) . . . . no
C36 Si1 N6 Fe1 -5.5(3) . . . . no
C36 Si1 N6 Si2 166.4(2) . . . . no
C35 Si1 N6 Si2 -75.6(3) . . . . no
C37 Si1 N6 Fe1 -124.7(2) . . . . no
C38 Si2 N6 Fe1 -41.6(3) . . . . no
C38 Si2 N6 Si1 146.9(2) . . . . no
C39 Si2 N6 Fe1 -159.8(2) . . . . no
C39 Si2 N6 Si1 28.7(3) . . . . no
C40 Si2 N6 Fe1 78.1(2) . . . . no
C40 Si2 N6 Si1 -93.3(3) . . . . no
C75 Si3 N12 Si4 87.6(3) . . . . no
C76 Si3 N12 Fe2 46.1(2) . . . . no
C75 Si3 N12 Fe2 -74.8(2) . . . . no
C77 Si3 N12 Si4 -33.8(3) . . . . no
C76 Si3 N12 Si4 -151.5(2) . . . . no
C77 Si3 N12 Fe2 163.7(2) . . . . no
C78 Si4 N12 Fe2 -125.0(3) . . . . no
C78 Si4 N12 Si3 72.3(3) . . . . no
C79 Si4 N12 Fe2 -8.6(3) . . . . no
C79 Si4 N12 Si3 -171.2(3) . . . . no
C80 Si4 N12 Fe2 113.5(3) . . . . no
C80 Si4 N12 Si3 -49.2(4) . . . . no
Fe1 N1 N2 C3 168.8(2) . . . . no
C1 N1 N2 C8 -173.9(3) . . . . no
Fe1 N1 N2 C8 -4.6(4) . . . . no
C1 N1 N2 C3 -0.5(3) . . . . no
Fe1 N1 C1 C2 -167.1(2) . . . . no
Fe1 N1 C1 C4 8.7(4) . . . . no
N2 N1 C1 C2 0.0(3) . . . . no
N2 N1 C1 C4 175.8(2) . . . . no
N1 N2 C3 C2 0.8(4) . . . . no
C8 N2 C3 C2 173.7(3) . . . . no
N1 N2 C8 C9 -152.0(3) . . . . no
C3 N2 C8 C9 35.9(5) . . . . no
C3 N2 C8 C13 -137.9(3) . . . . no
N1 N2 C8 C13 34.2(4) . . . . no
Fe1 N3 C13 C8 -44.1(4) . . . . no
Fe1 N3 C13 C12 140.1(2) . . . . no
C19 N3 C13 C12 -4.0(3) . . . . no
Fe1 N3 C19 C14 -130.6(2) . . . . no
C19 N3 C13 C8 171.9(3) . . . . no
Fe1 N3 C19 C18 55.0(4) . . . . no
C13 N3 C19 C14 2.9(3) . . . . no
C13 N3 C19 C18 -171.5(3) . . . . no
C18 N4 N5 C30 -175.4(3) . . . . no
C28 N4 N5 C30 -2.1(4) . . . . no
N5 N4 C18 C17 30.6(4) . . . . no
N5 N4 C18 C19 -153.3(3) . . . . no
N5 N4 C28 C29 1.7(4) . . . . no
C18 N4 C28 C29 174.4(3) . . . . no
C28 N4 C18 C19 34.6(5) . . . . no
C28 N4 C18 C17 -141.7(3) . . . . no
N4 N5 C30 C31 179.7(3) . . . . no
N4 N5 C30 C29 1.7(4) . . . . no
N8 N7 C41 C42 -0.4(4) . . . . no
Fe2 N7 C41 C42 -176.8(3) . . . . no
Fe2 N7 C41 C44 4.7(6) . . . . no
Fe2 N7 N8 C43 177.0(2) . . . . no
Fe2 N7 N8 C48 -2.0(4) . . . . no
C41 N7 N8 C43 -0.2(4) . . . . no
C41 N7 N8 C48 -179.2(3) . . . . no
N8 N7 C41 C44 -178.9(3) . . . . no
C43 N8 C48 C49 38.8(5) . . . . no
C43 N8 C48 C53 -141.9(4) . . . . no
N7 N8 C48 C53 36.8(5) . . . . no
N7 N8 C43 C42 0.7(4) . . . . no
C48 N8 C43 C42 179.6(3) . . . . no
N7 N8 C48 C49 -142.5(3) . . . . no
Fe2 N9 C59 C58 71.7(4) . . . . no
C53 N9 C59 C54 1.7(4) . . . . no
C53 N9 C59 C58 -173.7(3) . . . . no
Fe2 N9 C53 C48 -53.9(4) . . . . no
Fe2 N9 C53 C52 128.4(3) . . . . no
C59 N9 C53 C48 174.8(3) . . . . no
C59 N9 C53 C52 -3.0(4) . . . . no
Fe2 N9 C59 C54 -112.9(3) . . . . no
C68 N10 C58 C57 -155.0(3) . . . . no
C68 N10 C58 C59 25.5(5) . . . . no
N11 N10 C68 C69 0.9(4) . . . . no
C58 N10 N11 C70 -177.5(3) . . . . no
C68 N10 N11 C70 -0.7(4) . . . . no
N11 N10 C58 C57 21.3(5) . . . . no
N11 N10 C58 C59 -158.3(3) . . . . no
C58 N10 C68 C69 177.4(3) . . . . no
N10 N11 C70 C69 0.2(4) . . . . no
N10 N11 C70 C71 -178.1(3) . . . . no
N1 C1 C2 C3 0.5(4) . . . . no
C4 C1 C2 C3 -174.8(3) . . . . no
N1 C1 C4 C5 64.4(3) . . . . no
N1 C1 C4 C6 -175.4(3) . . . . no
N1 C1 C4 C7 -57.3(3) . . . . no
C2 C1 C4 C5 -120.8(3) . . . . no
C2 C1 C4 C6 -0.6(4) . . . . no
C2 C1 C4 C7 117.6(3) . . . . no
C1 C2 C3 N2 -0.8(4) . . . . no
N2 C8 C9 C10 -172.9(3) . . . . no
N2 C8 C13 N3 -6.7(5) . . . . no
N2 C8 C13 C12 169.0(3) . . . . no
C9 C8 C13 N3 179.6(3) . . . . no
C9 C8 C13 C12 -4.7(4) . . . . no
C13 C8 C9 C10 0.9(4) . . . . no
C8 C9 C10 C20 -178.7(3) . . . . no
C8 C9 C10 C11 3.2(4) . . . . no
C9 C10 C11 C12 -3.4(4) . . . . no
C20 C10 C11 C12 178.4(3) . . . . no
C9 C10 C20 C21 7.2(4) . . . . no
C9 C10 C20 C22 -113.3(3) . . . . no
C9 C10 C20 C23 126.8(3) . . . . no
C11 C10 C20 C21 -174.7(3) . . . . no
C11 C10 C20 C22 64.8(3) . . . . no
C11 C10 C20 C23 -55.1(3) . . . . no
C10 C11 C12 C14 175.9(3) . . . . no
C10 C11 C12 C13 -0.4(5) . . . . no
C14 C12 C13 N3 3.5(3) . . . . no
C14 C12 C13 C8 -172.8(3) . . . . no
C11 C12 C13 C8 4.5(4) . . . . no
C11 C12 C14 C19 -178.2(3) . . . . no
C13 C12 C14 C15 174.8(3) . . . . no
C11 C12 C14 C15 -1.9(6) . . . . no
C11 C12 C13 N3 -179.2(3) . . . . no
C13 C12 C14 C19 -1.5(3) . . . . no
C12 C14 C15 C16 -175.6(3) . . . . no
C19 C14 C15 C16 0.2(5) . . . . no
C12 C14 C19 N3 -0.9(3) . . . . no
C12 C14 C19 C18 174.1(3) . . . . no
C15 C14 C19 N3 -177.7(3) . . . . no
C15 C14 C19 C18 -2.7(5) . . . . no
C14 C15 C16 C24 177.0(3) . . . . no
C14 C15 C16 C17 0.9(5) . . . . no
C24 C16 C17 C18 -175.6(3) . . . . no
C15 C16 C24 C25 -114.1(5) . . . . no
C15 C16 C17 C18 0.6(5) . . . . no
C15 C16 C24 C27 125.0(4) . . . . no
C17 C16 C24 C25 61.9(5) . . . . no
C15 C16 C24 C26 3.4(6) . . . . no
C17 C16 C24 C26 179.5(4) . . . . no
C17 C16 C24 C27 -59.0(5) . . . . no
C16 C17 C18 N4 173.2(3) . . . . no
C16 C17 C18 C19 -3.1(5) . . . . no
N4 C18 C19 N3 1.8(5) . . . . no
N4 C18 C19 C14 -172.2(3) . . . . no
C17 C18 C19 N3 178.1(3) . . . . no
C17 C18 C19 C14 4.1(4) . . . . no
N4 C28 C29 C30 -0.5(4) . . . . no
C28 C29 C30 C31 -178.6(3) . . . . no
C28 C29 C30 N5 -0.8(4) . . . . no
N5 C30 C31 C34 -82.4(4) . . . . no
N5 C30 C31 C33 40.1(4) . . . . no
C29 C30 C31 C34 95.2(4) . . . . no
C29 C30 C31 C32 -22.4(4) . . . . no
C29 C30 C31 C33 -142.2(3) . . . . no
N5 C30 C31 C32 159.9(3) . . . . no
N7 C41 C42 C43 0.9(4) . . . . no
C44 C41 C42 C43 179.3(4) . . . . no
N7 C41 C44 C45 -2.5(5) . . . . no
N7 C41 C44 C46 -122.4(4) . . . . no
N7 C41 C44 C47 117.9(4) . . . . no
C42 C41 C44 C45 179.3(4) . . . . no
C42 C41 C44 C46 59.4(6) . . . . no
C42 C41 C44 C47 -60.4(5) . . . . no
C41 C42 C43 N8 -1.0(4) . . . . no
N8 C48 C49 C50 -178.9(3) . . . . no
C53 C48 C49 C50 1.8(5) . . . . no
N8 C48 C53 N9 -2.4(5) . . . . no
N8 C48 C53 C52 175.2(3) . . . . no
C49 C48 C53 N9 177.0(3) . . . . no
C49 C48 C53 C52 -5.4(5) . . . . no
C48 C49 C50 C51 1.7(5) . . . . no
C48 C49 C50 C60 -173.9(3) . . . . no
C49 C50 C51 C52 -1.5(5) . . . . no
C60 C50 C51 C52 173.8(3) . . . . no
C49 C50 C60 C61 -57.8(5) . . . . no
C49 C50 C60 C62 60.5(4) . . . . no
C49 C50 C60 C63 179.9(3) . . . . no
C51 C50 C60 C61 126.9(4) . . . . no
C51 C50 C60 C62 -114.8(4) . . . . no
C51 C50 C60 C63 4.6(5) . . . . no
C50 C51 C52 C53 -2.1(5) . . . . no
C50 C51 C52 C54 178.6(3) . . . . no
C51 C52 C53 N9 -176.4(3) . . . . no
C51 C52 C53 C48 5.7(5) . . . . no
C54 C52 C53 N9 3.1(4) . . . . no
C54 C52 C53 C48 -174.9(3) . . . . no
C51 C52 C54 C55 -3.0(7) . . . . no
C51 C52 C54 C59 177.5(4) . . . . no
C53 C52 C54 C55 177.7(4) . . . . no
C53 C52 C54 C59 -1.8(4) . . . . no
C52 C54 C55 C56 -177.5(3) . . . . no
C59 C54 C55 C56 2.0(5) . . . . no
C52 C54 C59 N9 0.1(4) . . . . no
C52 C54 C59 C58 175.9(3) . . . . no
C55 C54 C59 N9 -179.5(3) . . . . no
C55 C54 C59 C58 -3.7(5) . . . . no
C54 C55 C56 C57 0.0(5) . . . . no
C54 C55 C56 C64 176.0(3) . . . . no
C55 C56 C57 C58 -0.2(5) . . . . no
C64 C56 C57 C58 -176.4(3) . . . . no
C55 C56 C64 C65 -107.5(4) . . . . no
C55 C56 C64 C66 132.2(4) . . . . no
C55 C56 C64 C67 12.8(5) . . . . no
C57 C56 C64 C65 68.5(4) . . . . no
C57 C56 C64 C66 -51.8(4) . . . . no
C57 C56 C64 C67 -171.2(3) . . . . no
C56 C57 C58 N10 179.0(3) . . . . no
C56 C57 C58 C59 -1.5(5) . . . . no
N10 C58 C59 N9 -2.0(5) . . . . no
N10 C58 C59 C54 -177.1(3) . . . . no
C57 C58 C59 N9 178.5(3) . . . . no
C57 C58 C59 C54 3.4(5) . . . . no
N10 C68 C69 C70 -0.8(4) . . . . no
C68 C69 C70 N11 0.4(4) . . . . no
C68 C69 C70 C71 178.4(4) . . . . no
N11 C70 C71 C73 -142.6(4) . . . . no
N11 C70 C71 C74 97.4(4) . . . . no
N11 C70 C71 C713 -21.6(5) . . . . no
C69 C70 C71 C73 39.5(5) . . . . no
C69 C70 C71 C74 -80.5(5) . . . . no
C69 C70 C71 C713 160.5(4) . . . . no
C81 C82 C83 C84 174.9(5) . . . . no
C82 C83 C84 C85 -168.5(6) . . . . no
C91 C86 C87 C88 0.5(14) . . . . no
C87 C86 C91 C90 -3.4(15) . . . . no
C86 C87 C88 C89 0.0(14) . . . . no
C87 C88 C89 C90 2.3(16) . . . . no
C88 C89 C90 C91 -4.3(15) . . . . no
C89 C90 C91 C86 4.6(13) . . . . no


####################################################################### 
# 
# 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_Quest15mz333_0m
_database_code_depnum_ccdc_archive 'CCDC 1526014'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H86 Fe2 N10'
_chemical_formula_weight         1155.16

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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6257(7)
_cell_length_b                   11.7461(7)
_cell_length_c                   13.3730(9)
_cell_angle_alpha                108.574(3)
_cell_angle_beta                 101.586(4)
_cell_angle_gamma                98.224(4)
_cell_volume                     1510.91(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9471
_cell_measurement_theta_min      2.2448
_cell_measurement_theta_max      30.5407

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.530
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.491463
_exptl_absorpt_correction_T_max  0.746070
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75126
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7475
_reflns_number_gt                6811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2014.11 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The crystal under investigation was found to be non-merohedrally 
twinned. The orientation matrices for the two components were 
identified using the program Cell_Now, with the two components 
being related by a 180 degree rotation around the reciprocal 
a-axis. The two components were integrated using Saint and 
corrected for absorption using twinabs, resulting in the 
following statistics:

20873 data (3398 unique) involve domain 1 only, mean I/sigma 24.7
20234 data (3357 unique) involve domain 2 only, mean I/sigma 13.1
42073 data (7896 unique) involve 2 domains, mean I/sigma 19.7

The exact twin matrix identified by the integration program was 
found to be 

 1.00110  0.41458  0.43505
-0.00282 -1.00061 -0.00070
-0.00237 -0.00038 -1.00048


The structure was solved using direct methods with only the 
non-overlapping reflections of component 1. The structure was 
refined using the hklf 5 routine with all reflections of component 
1 (including the overlapping ones), resulting in a BASF value of 
0.208(1).

The Rint value given is for all reflections and is based on 
agreement between observed single and composite intensities 
and those calculated from refined unique intensities and twin 
fractions (TWINABS (Sheldrick, 2009)).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+4.0051P] 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         7475
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.04178(4) 0.09938(4) -0.02443(4) 0.01017(10) Uani 1 1 d . . . . .
N1 N 1.1043(3) 0.1425(2) 0.3153(2) 0.0121(5) Uani 1 1 d . . . . .
N2 N 1.0456(3) 0.1514(2) 0.21845(19) 0.0091(4) Uani 1 1 d . . . . .
N3 N 0.9686(3) 0.2418(2) 0.03871(19) 0.0095(4) Uani 1 1 d . . . . .
N4 N 1.0469(3) 0.2796(2) -0.15201(19) 0.0105(4) Uani 1 1 d . . . . .
N5 N 1.1097(2) 0.1975(2) -0.1188(2) 0.0101(5) Uani 1 1 d . . . . .
C1 C 1.0833(3) 0.0793(3) 0.1289(2) 0.0119(5) Uani 1 1 d . . . . .
C2 C 1.1728(3) 0.0225(3) 0.1779(2) 0.0111(5) Uani 1 1 d . . . . .
H2 H 1.2193 -0.0335 0.1413 0.013 Uiso 1 1 calc R U . . .
C3 C 1.1813(3) 0.0634(3) 0.2906(2) 0.0116(5) Uani 1 1 d . . . . .
C4 C 1.2597(3) 0.0294(3) 0.3806(2) 0.0142(6) Uani 1 1 d . . . . .
C5 C 1.3297(3) 0.1460(3) 0.4793(3) 0.0197(7) Uani 1 1 d . . . . .
H5A H 1.3870 0.2011 0.4571 0.030 Uiso 1 1 calc R U . . .
H5B H 1.3830 0.1239 0.5362 0.030 Uiso 1 1 calc R U . . .
H5C H 1.2641 0.1879 0.5080 0.030 Uiso 1 1 calc R U . . .
C6 C 1.1656(4) -0.0533(3) 0.4145(3) 0.0256(8) Uani 1 1 d . . . . .
H6A H 1.1198 -0.1279 0.3513 0.038 Uiso 1 1 calc R U . . .
H6B H 1.1009 -0.0089 0.4419 0.038 Uiso 1 1 calc R U . . .
H6C H 1.2157 -0.0763 0.4723 0.038 Uiso 1 1 calc R U . . .
C7 C 1.3608(4) -0.0400(4) 0.3383(3) 0.0287(8) Uani 1 1 d . . . . .
H7A H 1.3152 -0.1139 0.2744 0.043 Uiso 1 1 calc R U . . .
H7B H 1.4098 -0.0639 0.3958 0.043 Uiso 1 1 calc R U . . .
H7C H 1.4222 0.0134 0.3177 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9567(3) 0.2308(2) 0.2191(2) 0.0098(5) Uani 1 1 d . . . . .
C9 C 0.9056(3) 0.2769(3) 0.3086(2) 0.0113(5) Uani 1 1 d . . . . .
H9 H 0.9331 0.2558 0.3713 0.014 Uiso 1 1 calc R U . . .
C10 C 0.8152(3) 0.3532(3) 0.3092(2) 0.0113(5) Uani 1 1 d . . . . .
C11 C 0.7754(3) 0.3844(3) 0.2168(2) 0.0114(5) Uani 1 1 d . . . . .
H11 H 0.7116 0.4331 0.2144 0.014 Uiso 1 1 calc R U . . .
C12 C 0.8295(3) 0.3441(3) 0.1285(2) 0.0099(5) Uani 1 1 d . . . . .
C13 C 0.9208(3) 0.2674(3) 0.1298(2) 0.0106(5) Uani 1 1 d . . . . .
C14 C 0.9121(3) 0.3062(3) -0.0201(2) 0.0104(5) Uani 1 1 d . . . . .
C15 C 0.8201(3) 0.3661(3) 0.0264(2) 0.0107(5) Uani 1 1 d . . . . .
C16 C 0.7444(3) 0.4279(3) -0.0273(2) 0.0118(5) Uani 1 1 d . . . . .
H16 H 0.6826 0.4678 0.0043 0.014 Uiso 1 1 calc R U . . .
C17 C 0.7601(3) 0.4306(3) -0.1272(2) 0.0117(5) Uani 1 1 d . . . . .
C18 C 0.8591(3) 0.3790(3) -0.1684(2) 0.0121(5) Uani 1 1 d . . . . .
H18 H 0.8728 0.3849 -0.2348 0.015 Uiso 1 1 calc R U . . .
C19 C 0.9375(3) 0.3196(3) -0.1152(2) 0.0106(5) Uani 1 1 d . . . . .
C20 C 0.7568(3) 0.3988(3) 0.4075(2) 0.0138(6) Uani 1 1 d . . . . .
C21 C 0.8338(4) 0.3793(4) 0.5083(3) 0.0247(7) Uani 1 1 d . . . . .
H21A H 0.8268 0.2910 0.4928 0.037 Uiso 1 1 calc R U . . .
H21B H 0.7973 0.4138 0.5702 0.037 Uiso 1 1 calc R U . . .
H21C H 0.9267 0.4208 0.5264 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6136(3) 0.3269(4) 0.3764(3) 0.0247(7) Uani 1 1 d . . . . .
H22A H 0.5651 0.3323 0.3081 0.037 Uiso 1 1 calc R U . . .
H22B H 0.5720 0.3622 0.4348 0.037 Uiso 1 1 calc R U . . .
H22C H 0.6122 0.2404 0.3666 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7582(4) 0.5365(3) 0.4379(3) 0.0224(7) Uani 1 1 d . . . . .
H23A H 0.7055 0.5503 0.3756 0.034 Uiso 1 1 calc R U . . .
H23B H 0.8492 0.5833 0.4571 0.034 Uiso 1 1 calc R U . . .
H23C H 0.7209 0.5638 0.5006 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6690(3) 0.4843(3) -0.1965(2) 0.0135(6) Uani 1 1 d . . . . .
C25 C 0.5746(3) 0.5438(3) -0.1348(3) 0.0217(7) Uani 1 1 d . . . . .
H25A H 0.5191 0.5785 -0.1799 0.033 Uiso 1 1 calc R U . . .
H25B H 0.6254 0.6096 -0.0662 0.033 Uiso 1 1 calc R U . . .
H25C H 0.5187 0.4814 -0.1189 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7482(3) 0.5829(3) -0.2252(3) 0.0190(6) Uani 1 1 d . . . . .
H26A H 0.8144 0.5492 -0.2599 0.029 Uiso 1 1 calc R U . . .
H26B H 0.7923 0.6541 -0.1584 0.029 Uiso 1 1 calc R U . . .
H26C H 0.6888 0.6087 -0.2757 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5874(3) 0.3794(3) -0.3018(3) 0.0187(6) Uani 1 1 d . . . . .
H27A H 0.5329 0.4131 -0.3485 0.028 Uiso 1 1 calc R U . . .
H27B H 0.5306 0.3199 -0.2835 0.028 Uiso 1 1 calc R U . . .
H27C H 0.6467 0.3381 -0.3407 0.028 Uiso 1 1 calc R U . . .
C28 C 1.1104(3) 0.3242(3) -0.2142(3) 0.0147(6) Uani 1 1 d . . . . .
H28 H 1.0859 0.3821 -0.2461 0.018 Uiso 1 1 calc R U . . .
C29 C 1.2166(3) 0.2710(3) -0.2232(3) 0.0166(6) Uani 1 1 d . . . . .
H29 H 1.2790 0.2840 -0.2626 0.020 Uiso 1 1 calc R U . . .
C30 C 1.2139(3) 0.1934(3) -0.1623(2) 0.0127(6) Uani 1 1 d . . . . .
C31 C 1.3076(3) 0.1107(3) -0.1485(3) 0.0141(6) Uani 1 1 d . . . . .
C32 C 1.4511(3) 0.1844(3) -0.1139(3) 0.0219(7) Uani 1 1 d . . . . .
H32A H 1.5111 0.1288 -0.1108 0.033 Uiso 1 1 calc R U . . .
H32B H 1.4685 0.2486 -0.0417 0.033 Uiso 1 1 calc R U . . .
H32C H 1.4650 0.2227 -0.1673 0.033 Uiso 1 1 calc R U . . .
C33 C 1.2837(4) 0.0080(3) -0.2611(3) 0.0236(7) Uani 1 1 d . . . . .
H33A H 1.3085 0.0443 -0.3129 0.035 Uiso 1 1 calc R U . . .
H33B H 1.1902 -0.0337 -0.2880 0.035 Uiso 1 1 calc R U . . .
H33C H 1.3371 -0.0517 -0.2537 0.035 Uiso 1 1 calc R U . . .
C34 C 1.2881(3) 0.0538(3) -0.0632(3) 0.0195(7) Uani 1 1 d . . . . .
H34A H 1.1999 -0.0001 -0.0875 0.029 Uiso 1 1 calc R U . . .
H34B H 1.2973 0.1193 0.0067 0.029 Uiso 1 1 calc R U . . .
H34C H 1.3546 0.0054 -0.0541 0.029 Uiso 1 1 calc R U . . .


_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 N3 1.962(2) . ?
Fe1 C1 2.105(3) . ?
Fe1 N5 2.120(2) . ?
Fe1 C1 2.171(3) 2_755 ?
Fe1 Fe1 2.6978(9) 2_755 ?
N1 C3 1.332(4) . ?
N1 N2 1.362(3) . ?
N2 C1 1.398(4) . ?
N2 C8 1.418(4) . ?
N3 C14 1.368(4) . ?
N3 C13 1.376(4) . ?
N4 C28 1.350(4) . ?
N4 N5 1.382(3) . ?
N4 C19 1.434(4) . ?
N5 C30 1.349(4) . ?
C1 C2 1.410(4) . ?
C1 Fe1 2.171(3) 2_755 ?
C2 C3 1.408(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.516(4) . ?
C4 C5 1.528(4) . ?
C4 C7 1.529(4) . ?
C4 C6 1.529(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.395(4) . ?
C8 C9 1.398(4) . ?
C9 C10 1.404(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(4) . ?
C10 C20 1.541(4) . ?
C11 C12 1.395(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(4) . ?
C12 C15 1.455(4) . ?
C14 C19 1.403(4) . ?
C14 C15 1.414(4) . ?
C15 C16 1.399(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(4) . ?
C17 C24 1.542(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.532(4) . ?
C20 C23 1.533(4) . ?
C20 C22 1.535(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.527(4) . ?
C24 C25 1.531(4) . ?
C24 C27 1.534(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.374(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.404(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.512(4) . ?
C31 C34 1.528(4) . ?
C31 C32 1.540(4) . ?
C31 C33 1.545(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
N3 Fe1 C1 88.91(10) . . ?
N3 Fe1 N5 85.86(10) . . ?
C1 Fe1 N5 144.25(10) . . ?
N3 Fe1 C1 121.99(11) . 2_755 ?
C1 Fe1 C1 101.77(10) . 2_755 ?
N5 Fe1 C1 110.94(10) . 2_755 ?
N3 Fe1 Fe1 114.30(8) . 2_755 ?
C1 Fe1 Fe1 51.98(8) . 2_755 ?
N5 Fe1 Fe1 157.04(7) . 2_755 ?
C1 Fe1 Fe1 49.80(8) 2_755 2_755 ?
C3 N1 N2 105.2(2) . . ?
N1 N2 C1 114.0(2) . . ?
N1 N2 C8 118.2(2) . . ?
C1 N2 C8 127.8(2) . . ?
C14 N3 C13 105.3(2) . . ?
C14 N3 Fe1 123.76(19) . . ?
C13 N3 Fe1 127.08(19) . . ?
C28 N4 N5 110.7(2) . . ?
C28 N4 C19 125.5(2) . . ?
N5 N4 C19 123.5(2) . . ?
C30 N5 N4 105.3(2) . . ?
C30 N5 Fe1 130.5(2) . . ?
N4 N5 Fe1 124.17(18) . . ?
N2 C1 C2 102.1(2) . . ?
N2 C1 Fe1 123.1(2) . . ?
C2 C1 Fe1 133.2(2) . . ?
N2 C1 Fe1 119.4(2) . 2_755 ?
C2 C1 Fe1 90.71(18) . 2_755 ?
Fe1 C1 Fe1 78.23(10) . 2_755 ?
C3 C2 C1 108.1(3) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
N1 C3 C2 110.5(3) . . ?
N1 C3 C4 119.2(3) . . ?
C2 C3 C4 130.2(3) . . ?
C3 C4 C5 109.7(3) . . ?
C3 C4 C7 109.5(3) . . ?
C5 C4 C7 110.0(3) . . ?
C3 C4 C6 109.0(3) . . ?
C5 C4 C6 109.2(3) . . ?
C7 C4 C6 109.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 118.2(3) . . ?
C13 C8 N2 119.9(2) . . ?
C9 C8 N2 121.8(2) . . ?
C8 C9 C10 122.3(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 C20 120.2(3) . . ?
C9 C10 C20 121.1(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 C15 134.8(3) . . ?
C13 C12 C15 105.0(2) . . ?
N3 C13 C8 127.4(3) . . ?
N3 C13 C12 112.2(3) . . ?
C8 C13 C12 120.4(3) . . ?
N3 C14 C19 127.8(3) . . ?
N3 C14 C15 112.7(3) . . ?
C19 C14 C15 119.5(3) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 C12 134.6(3) . . ?
C14 C15 C12 104.7(2) . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 C24 122.0(3) . . ?
C18 C17 C24 118.9(3) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C14 118.4(3) . . ?
C18 C19 N4 121.1(3) . . ?
C14 C19 N4 120.4(2) . . ?
C21 C20 C23 108.2(3) . . ?
C21 C20 C22 108.6(3) . . ?
C23 C20 C22 108.7(3) . . ?
C21 C20 C10 111.8(3) . . ?
C23 C20 C10 110.7(2) . . ?
C22 C20 C10 108.8(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 107.5(3) . . ?
C26 C24 C27 109.6(3) . . ?
C25 C24 C27 108.5(3) . . ?
C26 C24 C17 111.3(2) . . ?
C25 C24 C17 111.1(2) . . ?
C27 C24 C17 108.7(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 107.9(3) . . ?
N4 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
C28 C29 C30 105.7(3) . . ?
C28 C29 H29 127.1 . . ?
C30 C29 H29 127.1 . . ?
N5 C30 C29 110.4(3) . . ?
N5 C30 C31 122.7(3) . . ?
C29 C30 C31 126.9(3) . . ?
C30 C31 C34 112.7(2) . . ?
C30 C31 C32 110.0(3) . . ?
C34 C31 C32 108.4(3) . . ?
C30 C31 C33 107.3(3) . . ?
C34 C31 C33 109.9(3) . . ?
C32 C31 C33 108.5(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 N2 C1 -0.4(3) . . . . ?
C3 N1 N2 C8 -179.8(2) . . . . ?
C28 N4 N5 C30 0.2(3) . . . . ?
C19 N4 N5 C30 -174.0(3) . . . . ?
C28 N4 N5 Fe1 -177.7(2) . . . . ?
C19 N4 N5 Fe1 8.1(4) . . . . ?
N1 N2 C1 C2 0.1(3) . . . . ?
C8 N2 C1 C2 179.4(3) . . . . ?
N1 N2 C1 Fe1 -167.10(19) . . . . ?
C8 N2 C1 Fe1 12.2(4) . . . . ?
N1 N2 C1 Fe1 97.8(3) . . . 2_755 ?
C8 N2 C1 Fe1 -82.8(3) . . . 2_755 ?
N2 C1 C2 C3 0.3(3) . . . . ?
Fe1 C1 C2 C3 165.5(2) . . . . ?
Fe1 C1 C2 C3 -120.0(2) 2_755 . . . ?
N2 N1 C3 C2 0.6(3) . . . . ?
N2 N1 C3 C4 -178.5(3) . . . . ?
C1 C2 C3 N1 -0.6(3) . . . . ?
C1 C2 C3 C4 178.3(3) . . . . ?
N1 C3 C4 C5 -47.5(4) . . . . ?
C2 C3 C4 C5 133.7(3) . . . . ?
N1 C3 C4 C7 -168.3(3) . . . . ?
C2 C3 C4 C7 12.9(5) . . . . ?
N1 C3 C4 C6 72.1(4) . . . . ?
C2 C3 C4 C6 -106.8(4) . . . . ?
N1 N2 C8 C13 163.6(3) . . . . ?
C1 N2 C8 C13 -15.8(4) . . . . ?
N1 N2 C8 C9 -14.8(4) . . . . ?
C1 N2 C8 C9 165.9(3) . . . . ?
C13 C8 C9 C10 3.2(4) . . . . ?
N2 C8 C9 C10 -178.4(3) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C8 C9 C10 C20 177.8(3) . . . . ?
C9 C10 C11 C12 -2.6(4) . . . . ?
C20 C10 C11 C12 179.3(3) . . . . ?
C10 C11 C12 C13 2.5(4) . . . . ?
C10 C11 C12 C15 -174.1(3) . . . . ?
C14 N3 C13 C8 -174.9(3) . . . . ?
Fe1 N3 C13 C8 26.9(4) . . . . ?
C14 N3 C13 C12 2.3(3) . . . . ?
Fe1 N3 C13 C12 -155.9(2) . . . . ?
C9 C8 C13 N3 173.7(3) . . . . ?
N2 C8 C13 N3 -4.6(5) . . . . ?
C9 C8 C13 C12 -3.2(4) . . . . ?
N2 C8 C13 C12 178.4(3) . . . . ?
C11 C12 C13 N3 -177.0(3) . . . . ?
C15 C12 C13 N3 0.6(3) . . . . ?
C11 C12 C13 C8 0.5(4) . . . . ?
C15 C12 C13 C8 178.0(3) . . . . ?
C13 N3 C14 C19 174.0(3) . . . . ?
Fe1 N3 C14 C19 -26.9(4) . . . . ?
C13 N3 C14 C15 -4.6(3) . . . . ?
Fe1 N3 C14 C15 154.6(2) . . . . ?
N3 C14 C15 C16 -174.7(3) . . . . ?
C19 C14 C15 C16 6.6(4) . . . . ?
N3 C14 C15 C12 4.9(3) . . . . ?
C19 C14 C15 C12 -173.8(3) . . . . ?
C11 C12 C15 C16 -6.7(6) . . . . ?
C13 C12 C15 C16 176.3(3) . . . . ?
C11 C12 C15 C14 173.9(3) . . . . ?
C13 C12 C15 C14 -3.2(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C12 C15 C16 C17 -179.6(3) . . . . ?
C15 C16 C17 C18 -4.8(4) . . . . ?
C15 C16 C17 C24 172.9(3) . . . . ?
C16 C17 C18 C19 3.4(4) . . . . ?
C24 C17 C18 C19 -174.4(3) . . . . ?
C17 C18 C19 C14 3.1(4) . . . . ?
C17 C18 C19 N4 -173.1(3) . . . . ?
N3 C14 C19 C18 173.6(3) . . . . ?
C15 C14 C19 C18 -8.0(4) . . . . ?
N3 C14 C19 N4 -10.2(5) . . . . ?
C15 C14 C19 N4 168.3(3) . . . . ?
C28 N4 C19 C18 21.5(4) . . . . ?
N5 N4 C19 C18 -165.2(3) . . . . ?
C28 N4 C19 C14 -154.6(3) . . . . ?
N5 N4 C19 C14 18.7(4) . . . . ?
C11 C10 C20 C21 -167.5(3) . . . . ?
C9 C10 C20 C21 14.5(4) . . . . ?
C11 C10 C20 C23 -46.8(4) . . . . ?
C9 C10 C20 C23 135.2(3) . . . . ?
C11 C10 C20 C22 72.6(4) . . . . ?
C9 C10 C20 C22 -105.4(3) . . . . ?
C16 C17 C24 C26 126.0(3) . . . . ?
C18 C17 C24 C26 -56.3(4) . . . . ?
C16 C17 C24 C25 6.2(4) . . . . ?
C18 C17 C24 C25 -176.1(3) . . . . ?
C16 C17 C24 C27 -113.2(3) . . . . ?
C18 C17 C24 C27 64.5(3) . . . . ?
N5 N4 C28 C29 0.3(3) . . . . ?
C19 N4 C28 C29 174.3(3) . . . . ?
N4 C28 C29 C30 -0.6(4) . . . . ?
N4 N5 C30 C29 -0.5(3) . . . . ?
Fe1 N5 C30 C29 177.1(2) . . . . ?
N4 N5 C30 C31 -178.1(3) . . . . ?
Fe1 N5 C30 C31 -0.4(4) . . . . ?
C28 C29 C30 N5 0.7(4) . . . . ?
C28 C29 C30 C31 178.1(3) . . . . ?
N5 C30 C31 C34 -11.4(4) . . . . ?
C29 C30 C31 C34 171.5(3) . . . . ?
N5 C30 C31 C32 -132.4(3) . . . . ?
C29 C30 C31 C32 50.5(4) . . . . ?
N5 C30 C31 C33 109.7(3) . . . . ?
C29 C30 C31 C33 -67.4(4) . . . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_Quest15mz331_0m
_database_code_depnum_ccdc_archive 'CCDC 1526015'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H62 Fe N5 O2 Si2'
_chemical_formula_weight         756.97

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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.3471(11)
_cell_length_b                   18.745(3)
_cell_length_c                   24.074(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.099(6)
_cell_angle_gamma                90
_cell_volume                     4217.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1568
_cell_measurement_theta_min      2.5641
_cell_measurement_theta_max      28.2419

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.453
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Apex2 v2014.11 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31483
_diffrn_reflns_av_unetI/netI     0.2624
_diffrn_reflns_av_R_equivalents  0.2010
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.377
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             10249
_reflns_number_gt                5499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2 v2014.11 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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         10249
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.894
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3735(4) 0.5638(2) 0.25383(16) 0.0117(9) Uani 1 1 d . . . . .
H1 H 0.2971 0.5910 0.2685 0.014 Uiso 1 1 calc R U . . .
C2 C 0.4448(4) 0.5784(3) 0.20614(15) 0.0136(9) Uani 1 1 d . . . . .
H2 H 0.4271 0.6164 0.1809 0.016 Uiso 1 1 calc R U . . .
C3 C 0.5505(4) 0.5249(2) 0.20243(15) 0.0093(8) Uani 1 1 d . . . . .
C4 C 0.6650(4) 0.5230(2) 0.15814(16) 0.0108(9) Uani 1 1 d . . . . .
C5 C 0.7980(4) 0.4823(2) 0.17811(17) 0.0150(10) Uani 1 1 d . . . . .
H5A H 0.7731 0.4322 0.1844 0.023 Uiso 1 1 calc R U . . .
H5B H 0.8342 0.5034 0.2129 0.023 Uiso 1 1 calc R U . . .
H5C H 0.8718 0.4852 0.1499 0.023 Uiso 1 1 calc R U . . .
C6 C 0.6050(5) 0.4896(3) 0.10408(16) 0.0184(10) Uani 1 1 d . . . . .
H6A H 0.5163 0.5141 0.0930 0.028 Uiso 1 1 calc R U . . .
H6B H 0.5852 0.4389 0.1102 0.028 Uiso 1 1 calc R U . . .
H6C H 0.6753 0.4946 0.0747 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7074(5) 0.6004(3) 0.14613(18) 0.0182(10) Uani 1 1 d . . . . .
H7A H 0.7851 0.6011 0.1194 0.027 Uiso 1 1 calc R U . . .
H7B H 0.7396 0.6235 0.1807 0.027 Uiso 1 1 calc R U . . .
H7C H 0.6246 0.6262 0.1307 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4039(4) 0.4034(2) 0.34146(15) 0.0080(8) Uani 1 1 d . . . . .
C9 C 0.4003(4) 0.4768(2) 0.33021(15) 0.0080(8) Uani 1 1 d . . . . .
C10 C 0.3593(4) 0.5237(2) 0.37112(16) 0.0090(8) Uani 1 1 d . . . . .
H10 H 0.3582 0.5733 0.3630 0.011 Uiso 1 1 calc R U . . .
C11 C 0.3191(4) 0.5012(2) 0.42430(16) 0.0092(8) Uani 1 1 d . . . . .
C12 C 0.3181(4) 0.4288(2) 0.43531(15) 0.0098(9) Uani 1 1 d . . . . .
H12 H 0.2894 0.4118 0.4706 0.012 Uiso 1 1 calc R U . . .
C13 C 0.3597(4) 0.3805(2) 0.39421(16) 0.0089(8) Uani 1 1 d . . . . .
C14 C 0.3702(4) 0.3042(2) 0.39318(16) 0.0107(9) Uani 1 1 d . . . . .
C15 C 0.3382(4) 0.2518(2) 0.43170(16) 0.0118(9) Uani 1 1 d . . . . .
H15 H 0.3019 0.2649 0.4668 0.014 Uiso 1 1 calc R U . . .
C16 C 0.3590(4) 0.1800(2) 0.41922(16) 0.0116(9) Uani 1 1 d . . . . .
C17 C 0.4144(4) 0.1630(2) 0.36694(15) 0.0107(9) Uani 1 1 d . . . . .
H17 H 0.4309 0.1143 0.3582 0.013 Uiso 1 1 calc R U . . .
C18 C 0.4462(4) 0.2149(2) 0.32740(16) 0.0104(9) Uani 1 1 d . . . . .
C19 C 0.4222(4) 0.2868(2) 0.33970(15) 0.0068(8) Uani 1 1 d . . . . .
C20 C 0.2731(4) 0.5564(2) 0.46749(16) 0.0114(9) Uani 1 1 d . . . . .
C21 C 0.2749(5) 0.5250(3) 0.52672(16) 0.0193(10) Uani 1 1 d . . . . .
H21A H 0.2082 0.4847 0.5283 0.029 Uiso 1 1 calc R U . . .
H21B H 0.2460 0.5618 0.5531 0.029 Uiso 1 1 calc R U . . .
H21C H 0.3717 0.5085 0.5364 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1204(4) 0.5821(3) 0.45199(19) 0.0223(11) Uani 1 1 d . . . . .
H22A H 0.1205 0.6042 0.4151 0.033 Uiso 1 1 calc R U . . .
H22B H 0.0891 0.6172 0.4794 0.033 Uiso 1 1 calc R U . . .
H22C H 0.0547 0.5414 0.4517 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3737(5) 0.6217(2) 0.46833(18) 0.0181(10) Uani 1 1 d . . . . .
H23A H 0.3630 0.6479 0.4332 0.027 Uiso 1 1 calc R U . . .
H23B H 0.4730 0.6057 0.4730 0.027 Uiso 1 1 calc R U . . .
H23C H 0.3489 0.6531 0.4993 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3209(5) 0.1228(3) 0.46181(17) 0.0165(10) Uani 1 1 d . . . . .
C25 C 0.4169(6) 0.1313(3) 0.51358(19) 0.0295(12) Uani 1 1 d . . . . .
H25A H 0.5165 0.1217 0.5040 0.044 Uiso 1 1 calc R U . . .
H25B H 0.3870 0.0975 0.5422 0.044 Uiso 1 1 calc R U . . .
H25C H 0.4089 0.1801 0.5278 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1625(5) 0.1334(3) 0.4781(2) 0.0271(12) Uani 1 1 d . . . . .
H26A H 0.1013 0.1323 0.4446 0.041 Uiso 1 1 calc R U . . .
H26B H 0.1520 0.1795 0.4968 0.041 Uiso 1 1 calc R U . . .
H26C H 0.1341 0.0950 0.5033 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3353(6) 0.0473(3) 0.43970(19) 0.0290(13) Uani 1 1 d . . . . .
H27A H 0.2737 0.0415 0.4066 0.044 Uiso 1 1 calc R U . . .
H27B H 0.3065 0.0132 0.4683 0.044 Uiso 1 1 calc R U . . .
H27C H 0.4351 0.0384 0.4300 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4867(4) 0.1253(2) 0.25405(16) 0.0127(9) Uani 1 1 d . . . . .
H28 H 0.4306 0.0877 0.2687 0.015 Uiso 1 1 calc R U . . .
C29 C 0.5682(4) 0.1218(2) 0.20771(16) 0.0119(9) Uani 1 1 d . . . . .
H29 H 0.5801 0.0819 0.1839 0.014 Uiso 1 1 calc R U . . .
C30 C 0.6305(4) 0.1891(2) 0.20245(16) 0.0105(9) Uani 1 1 d . . . . .
C31 C 0.7393(4) 0.2053(2) 0.15714(16) 0.0102(9) Uani 1 1 d . . . . .
C32 C 0.8635(5) 0.1513(3) 0.1648(2) 0.0232(11) Uani 1 1 d . . . . .
H32A H 0.9345 0.1591 0.1360 0.035 Uiso 1 1 calc R U . . .
H32B H 0.8259 0.1026 0.1618 0.035 Uiso 1 1 calc R U . . .
H32C H 0.9086 0.1579 0.2015 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6664(5) 0.1940(3) 0.10052(17) 0.0237(11) Uani 1 1 d . . . . .
H33A H 0.7345 0.2042 0.0711 0.036 Uiso 1 1 calc R U . . .
H33B H 0.5841 0.2262 0.0967 0.036 Uiso 1 1 calc R U . . .
H33C H 0.6338 0.1445 0.0974 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8015(4) 0.2801(3) 0.15914(18) 0.0168(10) Uani 1 1 d . . . . .
H34A H 0.8772 0.2843 0.1317 0.025 Uiso 1 1 calc R U . . .
H34B H 0.8417 0.2894 0.1963 0.025 Uiso 1 1 calc R U . . .
H34C H 0.7259 0.3149 0.1507 0.025 Uiso 1 1 calc R U . . .
C35 C 0.9606(5) 0.4317(3) 0.34551(19) 0.0196(10) Uani 1 1 d . . . . .
H35A H 1.0132 0.4514 0.3142 0.029 Uiso 1 1 calc R U . . .
H35B H 1.0271 0.4227 0.3767 0.029 Uiso 1 1 calc R U . . .
H35C H 0.8872 0.4657 0.3569 0.029 Uiso 1 1 calc R U . . .
C36 C 0.7784(5) 0.3043(3) 0.38352(16) 0.0168(10) Uani 1 1 d . . . . .
H36A H 0.7403 0.2578 0.3722 0.025 Uiso 1 1 calc R U . . .
H36B H 0.6996 0.3353 0.3947 0.025 Uiso 1 1 calc R U . . .
H36C H 0.8457 0.2982 0.4149 0.025 Uiso 1 1 calc R U . . .
C37 C 1.0156(5) 0.2830(3) 0.30184(19) 0.0204(10) Uani 1 1 d . . . . .
H37A H 0.9716 0.2385 0.2889 0.031 Uiso 1 1 calc R U . . .
H37B H 1.0804 0.2730 0.3334 0.031 Uiso 1 1 calc R U . . .
H37C H 1.0698 0.3045 0.2716 0.031 Uiso 1 1 calc R U . . .
C38 C 0.2043(4) 0.4071(3) 0.18313(19) 0.0203(10) Uani 1 1 d . . . . .
H38A H 0.2377 0.4549 0.1732 0.030 Uiso 1 1 calc R U . . .
H38B H 0.2032 0.4024 0.2237 0.030 Uiso 1 1 calc R U . . .
H38C H 0.1074 0.3998 0.1679 0.030 Uiso 1 1 calc R U . . .
C39 C 0.3226(5) 0.3439(3) 0.07618(18) 0.0255(11) Uani 1 1 d . . . . .
H39A H 0.3926 0.3107 0.0609 0.038 Uiso 1 1 calc R U . . .
H39B H 0.3457 0.3926 0.0646 0.038 Uiso 1 1 calc R U . . .
H39C H 0.2266 0.3314 0.0623 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2615(4) 0.2479(2) 0.17390(18) 0.0179(10) Uani 1 1 d . . . . .
H40A H 0.1659 0.2402 0.1576 0.027 Uiso 1 1 calc R U . . .
H40B H 0.2570 0.2449 0.2145 0.027 Uiso 1 1 calc R U . . .
H40C H 0.3270 0.2114 0.1602 0.027 Uiso 1 1 calc R U . . .
N1 N 0.5398(3) 0.47820(19) 0.24443(13) 0.0098(7) Uani 1 1 d . . . . .
N2 N 0.4302(3) 0.50415(19) 0.27650(13) 0.0084(7) Uani 1 1 d . . . . .
N3 N 0.4431(3) 0.34695(18) 0.30758(13) 0.0079(7) Uani 1 1 d . . . . .
N4 N 0.5902(3) 0.23254(18) 0.24350(13) 0.0087(7) Uani 1 1 d . . . . .
N5 N 0.5000(3) 0.1918(2) 0.27530(13) 0.0106(8) Uani 1 1 d . . . . .
O1 O 0.7616(3) 0.36240(16) 0.27303(11) 0.0123(6) Uani 1 1 d . . . . .
O2 O 0.4905(3) 0.35135(16) 0.17696(10) 0.0097(6) Uani 1 1 d . . . . .
Fe1 Fe 0.57787(6) 0.35510(3) 0.24645(2) 0.00653(14) Uani 1 1 d . . . . .
Si1 Si 0.87344(11) 0.34604(7) 0.32391(4) 0.0097(2) Uani 1 1 d . . . . .
Si2 Si 0.32794(11) 0.33837(7) 0.15357(5) 0.0110(3) Uani 1 1 d . . . . .


_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
C1 N2 1.348(5) . ?
C1 C2 1.366(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(6) . ?
C2 H2 0.9500 . ?
C3 N1 1.343(5) . ?
C3 C4 1.526(5) . ?
C4 C5 1.528(6) . ?
C4 C7 1.534(6) . ?
C4 C6 1.540(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.390(5) . ?
C8 C9 1.401(6) . ?
C8 C13 1.410(5) . ?
C9 C10 1.381(5) . ?
C9 N2 1.424(5) . ?
C10 C11 1.406(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(6) . ?
C11 C20 1.534(5) . ?
C12 C13 1.401(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.435(6) . ?
C14 C15 1.387(6) . ?
C14 C19 1.422(5) . ?
C15 C16 1.393(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.407(5) . ?
C16 C24 1.531(6) . ?
C17 C18 1.398(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(6) . ?
C18 N5 1.428(5) . ?
C19 N3 1.383(5) . ?
C20 C21 1.542(6) . ?
C20 C23 1.544(6) . ?
C20 C22 1.546(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.519(7) . ?
C24 C25 1.530(6) . ?
C24 C26 1.552(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N5 1.352(6) . ?
C28 C29 1.365(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(6) . ?
C29 H29 0.9500 . ?
C30 N4 1.341(5) . ?
C30 C31 1.536(5) . ?
C31 C34 1.518(6) . ?
C31 C33 1.527(6) . ?
C31 C32 1.549(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si1 1.869(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si1 1.873(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si1 1.863(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Si2 1.880(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 Si2 1.866(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 Si2 1.874(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 N2 1.383(4) . ?
N1 Fe1 2.335(4) . ?
N3 Fe1 1.962(3) . ?
N4 N5 1.381(4) . ?
N4 Fe1 2.301(4) . ?
O1 Si1 1.624(3) . ?
O1 Fe1 1.826(3) . ?
O2 Si2 1.629(3) . ?
O2 Fe1 1.849(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
N2 C1 C2 108.1(4) . . ?
N2 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
C1 C2 C3 105.3(4) . . ?
C1 C2 H2 127.3 . . ?
C3 C2 H2 127.3 . . ?
N1 C3 C2 110.7(3) . . ?
N1 C3 C4 125.0(4) . . ?
C2 C3 C4 124.2(4) . . ?
C3 C4 C5 111.7(3) . . ?
C3 C4 C7 107.2(3) . . ?
C5 C4 C7 108.7(3) . . ?
C3 C4 C6 110.5(3) . . ?
C5 C4 C6 110.1(4) . . ?
C7 C4 C6 108.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 129.8(3) . . ?
N3 C8 C13 112.4(4) . . ?
C9 C8 C13 117.8(4) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 N2 118.7(4) . . ?
C8 C9 N2 121.6(3) . . ?
C9 C10 C11 122.7(4) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 C20 121.9(3) . . ?
C10 C11 C20 119.9(4) . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 122.0(4) . . ?
C12 C13 C14 132.6(4) . . ?
C8 C13 C14 105.5(3) . . ?
C15 C14 C19 121.7(4) . . ?
C15 C14 C13 132.8(4) . . ?
C19 C14 C13 105.6(4) . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 117.9(4) . . ?
C15 C16 C24 119.8(3) . . ?
C17 C16 C24 122.3(4) . . ?
C18 C17 C16 122.5(4) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 N5 118.0(4) . . ?
C19 C18 N5 122.7(4) . . ?
N3 C19 C18 129.9(3) . . ?
N3 C19 C14 112.0(4) . . ?
C18 C19 C14 118.1(4) . . ?
C11 C20 C21 111.8(4) . . ?
C11 C20 C23 111.4(3) . . ?
C21 C20 C23 107.1(4) . . ?
C11 C20 C22 108.5(3) . . ?
C21 C20 C22 109.6(3) . . ?
C23 C20 C22 108.3(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C25 109.1(4) . . ?
C27 C24 C16 113.2(3) . . ?
C25 C24 C16 109.4(4) . . ?
C27 C24 C26 107.4(4) . . ?
C25 C24 C26 109.2(3) . . ?
C16 C24 C26 108.4(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C29 107.7(4) . . ?
N5 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
C28 C29 C30 105.8(4) . . ?
C28 C29 H29 127.1 . . ?
C30 C29 H29 127.1 . . ?
N4 C30 C29 111.0(3) . . ?
N4 C30 C31 127.0(4) . . ?
C29 C30 C31 121.8(4) . . ?
C34 C31 C33 108.7(4) . . ?
C34 C31 C30 114.8(3) . . ?
C33 C31 C30 108.4(3) . . ?
C34 C31 C32 108.3(4) . . ?
C33 C31 C32 109.6(4) . . ?
C30 C31 C32 106.8(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C3 N1 N2 104.9(3) . . ?
C3 N1 Fe1 130.3(2) . . ?
N2 N1 Fe1 116.8(2) . . ?
C1 N2 N1 110.8(3) . . ?
C1 N2 C9 125.7(3) . . ?
N1 N2 C9 122.7(3) . . ?
C19 N3 C8 104.5(3) . . ?
C19 N3 Fe1 125.6(2) . . ?
C8 N3 Fe1 124.1(3) . . ?
C30 N4 N5 104.8(3) . . ?
C30 N4 Fe1 130.1(3) . . ?
N5 N4 Fe1 120.3(2) . . ?
C28 N5 N4 110.7(3) . . ?
C28 N5 C18 125.5(3) . . ?
N4 N5 C18 123.2(3) . . ?
Si1 O1 Fe1 146.86(17) . . ?
Si2 O2 Fe1 135.36(15) . . ?
O1 Fe1 O2 135.72(11) . . ?
O1 Fe1 N3 110.87(13) . . ?
O2 Fe1 N3 113.39(13) . . ?
O1 Fe1 N4 92.19(13) . . ?
O2 Fe1 N4 87.46(13) . . ?
N3 Fe1 N4 88.78(13) . . ?
O1 Fe1 N1 94.31(13) . . ?
O2 Fe1 N1 87.38(13) . . ?
N3 Fe1 N1 89.58(12) . . ?
N4 Fe1 N1 173.46(12) . . ?
O1 Si1 C37 110.91(18) . . ?
O1 Si1 C35 108.6(2) . . ?
C37 Si1 C35 108.3(2) . . ?
O1 Si1 C36 110.42(17) . . ?
C37 Si1 C36 107.8(2) . . ?
C35 Si1 C36 110.8(2) . . ?
O2 Si2 C39 110.11(17) . . ?
O2 Si2 C40 110.87(19) . . ?
C39 Si2 C40 108.0(2) . . ?
O2 Si2 C38 110.07(19) . . ?
C39 Si2 C38 109.6(2) . . ?
C40 Si2 C38 108.18(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 C3 -1.6(5) . . . . ?
C1 C2 C3 N1 2.7(5) . . . . ?
C1 C2 C3 C4 -174.7(4) . . . . ?
N1 C3 C4 C5 -22.6(6) . . . . ?
C2 C3 C4 C5 154.4(4) . . . . ?
N1 C3 C4 C7 -141.5(4) . . . . ?
C2 C3 C4 C7 35.4(5) . . . . ?
N1 C3 C4 C6 100.4(5) . . . . ?
C2 C3 C4 C6 -82.6(5) . . . . ?
N3 C8 C9 C10 -179.0(4) . . . . ?
C13 C8 C9 C10 2.4(6) . . . . ?
N3 C8 C9 N2 4.6(6) . . . . ?
C13 C8 C9 N2 -174.1(4) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
N2 C9 C10 C11 176.0(4) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C9 C10 C11 C20 -179.3(4) . . . . ?
C10 C11 C12 C13 1.4(6) . . . . ?
C20 C11 C12 C13 179.3(4) . . . . ?
C11 C12 C13 C8 0.4(6) . . . . ?
C11 C12 C13 C14 179.7(4) . . . . ?
N3 C8 C13 C12 178.8(3) . . . . ?
C9 C8 C13 C12 -2.4(6) . . . . ?
N3 C8 C13 C14 -0.7(5) . . . . ?
C9 C8 C13 C14 178.2(3) . . . . ?
C12 C13 C14 C15 2.6(8) . . . . ?
C8 C13 C14 C15 -178.0(4) . . . . ?
C12 C13 C14 C19 -178.7(4) . . . . ?
C8 C13 C14 C19 0.7(4) . . . . ?
C19 C14 C15 C16 1.2(6) . . . . ?
C13 C14 C15 C16 179.8(4) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C14 C15 C16 C24 -179.0(4) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C24 C16 C17 C18 178.4(4) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C16 C17 C18 N5 -179.1(4) . . . . ?
C17 C18 C19 N3 -179.1(4) . . . . ?
N5 C18 C19 N3 -0.1(7) . . . . ?
C17 C18 C19 C14 1.9(6) . . . . ?
N5 C18 C19 C14 -179.1(4) . . . . ?
C15 C14 C19 N3 178.3(4) . . . . ?
C13 C14 C19 N3 -0.6(5) . . . . ?
C15 C14 C19 C18 -2.5(6) . . . . ?
C13 C14 C19 C18 178.6(3) . . . . ?
C12 C11 C20 C21 18.4(5) . . . . ?
C10 C11 C20 C21 -163.8(4) . . . . ?
C12 C11 C20 C23 138.3(4) . . . . ?
C10 C11 C20 C23 -43.9(5) . . . . ?
C12 C11 C20 C22 -102.6(4) . . . . ?
C10 C11 C20 C22 75.2(5) . . . . ?
C15 C16 C24 C27 174.1(4) . . . . ?
C17 C16 C24 C27 -5.6(6) . . . . ?
C15 C16 C24 C25 -64.0(5) . . . . ?
C17 C16 C24 C25 116.4(4) . . . . ?
C15 C16 C24 C26 55.0(5) . . . . ?
C17 C16 C24 C26 -124.7(4) . . . . ?
N5 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 N4 0.1(5) . . . . ?
C28 C29 C30 C31 175.7(4) . . . . ?
N4 C30 C31 C34 -2.4(6) . . . . ?
C29 C30 C31 C34 -177.3(4) . . . . ?
N4 C30 C31 C33 -124.1(5) . . . . ?
C29 C30 C31 C33 61.0(5) . . . . ?
N4 C30 C31 C32 117.8(5) . . . . ?
C29 C30 C31 C32 -57.1(5) . . . . ?
C2 C3 N1 N2 -2.6(4) . . . . ?
C4 C3 N1 N2 174.7(4) . . . . ?
C2 C3 N1 Fe1 144.2(3) . . . . ?
C4 C3 N1 Fe1 -38.5(6) . . . . ?
C2 C1 N2 N1 0.0(5) . . . . ?
C2 C1 N2 C9 170.5(4) . . . . ?
C3 N1 N2 C1 1.6(4) . . . . ?
Fe1 N1 N2 C1 -150.5(3) . . . . ?
C3 N1 N2 C9 -169.2(4) . . . . ?
Fe1 N1 N2 C9 38.7(4) . . . . ?
C10 C9 N2 C1 -27.4(6) . . . . ?
C8 C9 N2 C1 149.1(4) . . . . ?
C10 C9 N2 N1 142.0(4) . . . . ?
C8 C9 N2 N1 -41.5(5) . . . . ?
C18 C19 N3 C8 -178.9(4) . . . . ?
C14 C19 N3 C8 0.2(4) . . . . ?
C18 C19 N3 Fe1 -24.8(6) . . . . ?
C14 C19 N3 Fe1 154.2(3) . . . . ?
C9 C8 N3 C19 -178.4(4) . . . . ?
C13 C8 N3 C19 0.3(4) . . . . ?
C9 C8 N3 Fe1 27.1(6) . . . . ?
C13 C8 N3 Fe1 -154.2(3) . . . . ?
C29 C30 N4 N5 -0.2(4) . . . . ?
C31 C30 N4 N5 -175.5(4) . . . . ?
C29 C30 N4 Fe1 -155.0(3) . . . . ?
C31 C30 N4 Fe1 29.7(6) . . . . ?
C29 C28 N5 N4 -0.2(5) . . . . ?
C29 C28 N5 C18 -171.9(4) . . . . ?
C30 N4 N5 C28 0.2(4) . . . . ?
Fe1 N4 N5 C28 158.1(3) . . . . ?
C30 N4 N5 C18 172.1(4) . . . . ?
Fe1 N4 N5 C18 -30.0(5) . . . . ?
C17 C18 N5 C28 19.7(6) . . . . ?
C19 C18 N5 C28 -159.2(4) . . . . ?
C17 C18 N5 N4 -151.0(4) . . . . ?
C19 C18 N5 N4 30.0(6) . . . . ?
Si1 O1 Fe1 O2 -153.8(3) . . . . ?
Si1 O1 Fe1 N3 24.3(4) . . . . ?
Si1 O1 Fe1 N4 -65.2(3) . . . . ?
Si1 O1 Fe1 N1 115.5(3) . . . . ?
Si2 O2 Fe1 O1 173.9(2) . . . . ?
Si2 O2 Fe1 N3 -4.2(3) . . . . ?
Si2 O2 Fe1 N4 83.4(3) . . . . ?
Si2 O2 Fe1 N1 -92.6(3) . . . . ?
Fe1 O1 Si1 C37 116.1(3) . . . . ?
Fe1 O1 Si1 C35 -125.0(3) . . . . ?
Fe1 O1 Si1 C36 -3.3(4) . . . . ?
Fe1 O2 Si2 C39 179.0(3) . . . . ?
Fe1 O2 Si2 C40 -61.5(3) . . . . ?
Fe1 O2 Si2 C38 58.1(3) . . . . ?

_refine_diff_density_max         0.910
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.100

