# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_061112a_jeff
_audit_creation_date             2012-06-20
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(Cl4 Fe), 2(C46 H43 N4), C4 H10 O'
_chemical_formula_sum            'C96 H96 Cl8 Fe2 N8 O'
_chemical_formula_weight         1773.11
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 S O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'

_cell_length_a                   30.7135(9)
_cell_length_b                   21.8661(6)
_cell_length_c                   15.6061(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.943(3)
_cell_angle_gamma                90.00
_cell_volume                     10290.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12497
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.5678
_cell_measurement_theta_min      3.5957
_exptl_absorpt_coefficient_mu    4.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24178
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.60
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   33.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   59.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega -101.00  -18.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega -129.00  -78.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega -128.00    5.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -12.0000  150.0000 133

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   65.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00   70.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00  146.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega   88.00  147.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   63.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   64.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   66.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00   70.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   66.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 17 omega   45.00   70.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 20 omega   85.00  172.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   65.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega   52.00  100.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -63.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 23 omega  -21.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 24 omega  -69.00   21.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 25 omega -125.00  -83.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  -30.0000 42
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0416790000
_diffrn_orient_matrix_UB_12      -0.0378172000
_diffrn_orient_matrix_UB_13      -0.0055200000
_diffrn_orient_matrix_UB_21      -0.0211255000
_diffrn_orient_matrix_UB_22      -0.0563552000
_diffrn_orient_matrix_UB_23      0.0350905000
_diffrn_orient_matrix_UB_31      -0.0206621000
_diffrn_orient_matrix_UB_32      -0.0187648000
_diffrn_orient_matrix_UB_33      -0.0941028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12419
_reflns_number_total             14245
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         14245
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1023P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1416
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.079 -0.082 1048 158 ' '
2 0.500 0.576 0.170 1048 158 ' '
_platon_squeeze_details          
;
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.65000(2) 0.88387(3) 0.68405(4) 0.02995(15) Uani 1 1 d . . .
Fe2 Fe 0.86494(3) 0.65741(4) 0.75632(6) 0.0471(2) Uani 1 1 d . . .
Cl1 Cl 0.72124(4) 0.88061(6) 0.68204(7) 0.0423(3) Uani 1 1 d . . .
Cl2 Cl 0.61443(5) 0.92523(6) 0.56314(7) 0.0498(3) Uani 1 1 d . . .
Cl3 Cl 0.62638(5) 0.79103(5) 0.70114(8) 0.0485(3) Uani 1 1 d . . .
Cl4 Cl 0.64016(4) 0.94370(5) 0.79112(7) 0.0380(2) Uani 1 1 d . . .
Cl5 Cl 0.90467(4) 0.74019(6) 0.75535(11) 0.0577(4) Uani 1 1 d . . .
Cl6 Cl 0.87402(8) 0.60197(8) 0.64368(13) 0.0878(6) Uani 1 1 d . . .
Cl7 Cl 0.79480(4) 0.68342(10) 0.74176(9) 0.0706(5) Uani 1 1 d . . .
Cl8 Cl 0.88396(6) 0.60608(8) 0.87735(12) 0.0755(5) Uani 1 1 d . . .
N1 N 0.61859(11) 0.76594(16) 0.2611(2) 0.0273(7) Uani 1 1 d . . .
H1 H 0.6303 0.7307 0.2503 0.033 Uiso 1 1 calc R . .
N2 N 0.68696(11) 0.71517(15) 0.3705(2) 0.0252(7) Uani 1 1 d . . .
N3 N 0.78628(12) 0.80751(17) 0.0914(2) 0.0307(8) Uani 1 1 d . . .
N4 N 0.82768(12) 0.88110(17) 0.2257(2) 0.0313(7) Uani 1 1 d . . .
N5 N 0.63057(12) 0.64633(16) 0.2031(2) 0.0303(7) Uani 1 1 d . . .
N6 N 0.65395(11) 0.72609(15) 0.0846(2) 0.0270(7) Uani 1 1 d . . .
N7 N 0.80112(11) 0.80141(15) 0.3825(2) 0.0270(7) Uani 1 1 d . . .
N8 N 0.85082(12) 0.75961(16) 0.2726(2) 0.0294(7) Uani 1 1 d . . .
H8 H 0.8367 0.7948 0.2653 0.035 Uiso 1 1 calc R . .
C1 C 0.47865(16) 0.8651(3) 0.2360(3) 0.0458(12) Uani 1 1 d . . .
H1A H 0.4625 0.8894 0.2726 0.069 Uiso 1 1 calc R . .
H1B H 0.5018 0.8413 0.2732 0.069 Uiso 1 1 calc R . .
H1C H 0.4580 0.8374 0.1993 0.069 Uiso 1 1 calc R . .
C2 C 0.46409(16) 0.9323(3) 0.1040(3) 0.0458(12) Uani 1 1 d . . .
H2A H 0.4515 0.8985 0.0662 0.069 Uiso 1 1 calc R . .
H2B H 0.4774 0.9621 0.0699 0.069 Uiso 1 1 calc R . .
H2C H 0.4406 0.9521 0.1286 0.069 Uiso 1 1 calc R . .
C3 C 0.49974(14) 0.9076(2) 0.1783(3) 0.0349(10) Uani 1 1 d . . .
C4 C 0.54106(13) 0.8838(2) 0.1414(3) 0.0315(9) Uani 1 1 d . . .
H4 H 0.5348 0.8652 0.0818 0.038 Uiso 1 1 calc R . .
C5 C 0.55783(16) 0.9505(2) 0.1480(3) 0.0398(11) Uani 1 1 d . . .
H5A H 0.5904 0.9546 0.1658 0.048 Uiso 1 1 calc R . .
H5B H 0.5464 0.9757 0.0959 0.048 Uiso 1 1 calc R . .
C6 C 0.53225(15) 0.9582(2) 0.2230(3) 0.0370(10) Uani 1 1 d . . .
H6 H 0.5186 0.9994 0.2268 0.044 Uiso 1 1 calc R . .
C7 C 0.56121(15) 0.9354(2) 0.3078(3) 0.0367(10) Uani 1 1 d . . .
H7A H 0.5847 0.9658 0.3289 0.044 Uiso 1 1 calc R . .
H7B H 0.5428 0.9306 0.3531 0.044 Uiso 1 1 calc R . .
C8 C 0.58967(14) 0.7934(2) 0.1966(3) 0.0292(8) Uani 1 1 d . . .
H8A H 0.5820 0.7743 0.1411 0.035 Uiso 1 1 calc R . .
C9 C 0.57130(13) 0.8486(2) 0.2109(3) 0.0275(8) Uani 1 1 d . . .
C10 C 0.58212(13) 0.87505(19) 0.2931(3) 0.0288(8) Uani 1 1 d . . .
C11 C 0.61179(14) 0.84583(19) 0.3581(3) 0.0288(9) Uani 1 1 d . . .
H11 H 0.6195 0.8638 0.4143 0.035 Uiso 1 1 calc R . .
C12 C 0.63021(13) 0.79036(19) 0.3409(3) 0.0251(8) Uani 1 1 d . . .
C13 C 0.66342(13) 0.75681(18) 0.4056(3) 0.0249(8) Uani 1 1 d . . .
C14 C 0.66943(15) 0.76828(18) 0.4945(3) 0.0312(9) Uani 1 1 d . . .
H14 H 0.6518 0.7976 0.5171 0.037 Uiso 1 1 calc R . .
C15 C 0.70185(16) 0.7357(2) 0.5488(3) 0.0346(10) Uani 1 1 d . . .
H15 H 0.7071 0.7428 0.6099 0.042 Uiso 1 1 calc R . .
C16 C 0.72705(15) 0.69231(19) 0.5140(3) 0.0305(9) Uani 1 1 d . . .
H16 H 0.7493 0.6693 0.5508 0.037 Uiso 1 1 calc R . .
C17 C 0.71865(13) 0.68376(17) 0.4240(2) 0.0233(8) Uani 1 1 d . . .
C18 C 0.74407(13) 0.63989(17) 0.3787(3) 0.0259(8) Uani 1 1 d . . .
C19 C 0.76855(15) 0.5924(2) 0.4225(3) 0.0312(9) Uani 1 1 d . . .
H19 H 0.7699 0.5870 0.4833 0.037 Uiso 1 1 calc R . .
C20 C 0.79133(15) 0.5523(2) 0.3767(3) 0.0363(10) Uani 1 1 d . . .
H20 H 0.8072 0.5187 0.4061 0.044 Uiso 1 1 calc R . .
C21 C 0.79097(13) 0.56126(19) 0.2892(3) 0.0311(9) Uani 1 1 d . . .
H21 H 0.8066 0.5339 0.2587 0.037 Uiso 1 1 calc R . .
C22 C 0.76776(13) 0.61027(18) 0.2451(3) 0.0272(8) Uani 1 1 d . . .
C23 C 0.74398(12) 0.64845(18) 0.2910(3) 0.0255(8) Uani 1 1 d . . .
H23 H 0.7273 0.6812 0.2611 0.031 Uiso 1 1 calc R . .
C24 C 0.76955(13) 0.62519(19) 0.1529(3) 0.0284(9) Uani 1 1 d . . .
C25 C 0.77442(14) 0.5806(2) 0.0910(3) 0.0332(9) Uani 1 1 d . . .
H25 H 0.7747 0.5385 0.1062 0.040 Uiso 1 1 calc R . .
C26 C 0.77875(16) 0.5978(2) 0.0079(3) 0.0399(11) Uani 1 1 d . . .
H26 H 0.7821 0.5670 -0.0334 0.048 Uiso 1 1 calc R . .
C27 C 0.77838(15) 0.6580(2) -0.0167(3) 0.0372(10) Uani 1 1 d . . .
H27 H 0.7814 0.6687 -0.0743 0.045 Uiso 1 1 calc R . .
C28 C 0.77357(14) 0.7035(2) 0.0438(3) 0.0324(9) Uani 1 1 d . . .
C29 C 0.76902(14) 0.6857(2) 0.1277(3) 0.0286(9) Uani 1 1 d . . .
H29 H 0.7654 0.7164 0.1689 0.034 Uiso 1 1 calc R . .
C30 C 0.77369(15) 0.7708(2) 0.0228(3) 0.0327(9) Uani 1 1 d . . .
C31 C 0.76073(18) 0.7925(2) -0.0622(3) 0.0431(11) Uani 1 1 d . . .
H31 H 0.7520 0.7651 -0.1096 0.052 Uiso 1 1 calc R . .
C32 C 0.76102(19) 0.8547(3) -0.0752(3) 0.0478(13) Uani 1 1 d . . .
H32 H 0.7521 0.8710 -0.1323 0.057 Uiso 1 1 calc R . .
C33 C 0.77426(16) 0.8930(2) -0.0058(3) 0.0401(11) Uani 1 1 d . . .
H33 H 0.7749 0.9360 -0.0144 0.048 Uiso 1 1 calc R . .
C34 C 0.78681(15) 0.86815(19) 0.0776(3) 0.0323(9) Uani 1 1 d . . .
C35 C 0.80220(14) 0.9074(2) 0.1557(3) 0.0311(9) Uani 1 1 d . . .
C36 C 0.79043(15) 0.9690(2) 0.1564(3) 0.0339(10) Uani 1 1 d . . .
H36 H 0.7723 0.9867 0.1064 0.041 Uiso 1 1 calc R . .
C37 C 0.80486(16) 1.0040(2) 0.2284(3) 0.0356(10) Uani 1 1 d . . .
C38 C 0.83239(15) 0.9774(2) 0.3010(3) 0.0328(9) Uani 1 1 d . . .
C39 C 0.84213(15) 0.9155(2) 0.2950(3) 0.0335(9) Uani 1 1 d . . .
H39 H 0.8604 0.8967 0.3439 0.040 Uiso 1 1 calc R . .
C40 C 0.79283(19) 1.0717(2) 0.2346(4) 0.0457(12) Uani 1 1 d . . .
H40A H 0.7602 1.0762 0.2264 0.055 Uiso 1 1 calc R . .
H40B H 0.8032 1.0951 0.1879 0.055 Uiso 1 1 calc R . .
C41 C 0.81459(18) 1.0971(2) 0.3241(4) 0.0454(12) Uani 1 1 d . . .
H41 H 0.8074 1.1408 0.3342 0.054 Uiso 1 1 calc R . .
C42 C 0.80563(18) 1.0522(2) 0.3954(4) 0.0466(12) Uani 1 1 d . . .
H42A H 0.7774 1.0293 0.3798 0.056 Uiso 1 1 calc R . .
H42B H 0.8090 1.0704 0.4544 0.056 Uiso 1 1 calc R . .
C43 C 0.84693(16) 1.0166(2) 0.3789(3) 0.0369(10) Uani 1 1 d . . .
H43 H 0.8655 0.9964 0.4308 0.044 Uiso 1 1 calc R . .
C44 C 0.86426(18) 1.0804(2) 0.3503(4) 0.0457(12) Uani 1 1 d . . .
C45 C 0.89323(19) 1.0790(3) 0.2812(4) 0.0568(15) Uani 1 1 d . . .
H45A H 0.8998 1.1209 0.2656 0.085 Uiso 1 1 calc R . .
H45B H 0.8775 1.0576 0.2292 0.085 Uiso 1 1 calc R . .
H45C H 0.9210 1.0575 0.3043 0.085 Uiso 1 1 calc R . .
C46 C 0.8883(2) 1.1173(3) 0.4276(4) 0.0618(16) Uani 1 1 d . . .
H46A H 0.8928 1.1592 0.4088 0.093 Uiso 1 1 calc R . .
H46B H 0.9171 1.0984 0.4503 0.093 Uiso 1 1 calc R . .
H46C H 0.8705 1.1180 0.4734 0.093 Uiso 1 1 calc R . .
C47 C 0.57386(19) 0.4439(3) 0.2227(4) 0.0576(14) Uani 1 1 d . . .
H47A H 0.5667 0.4023 0.2009 0.086 Uiso 1 1 calc R . .
H47B H 0.5829 0.4686 0.1767 0.086 Uiso 1 1 calc R . .
H47C H 0.5477 0.4623 0.2397 0.086 Uiso 1 1 calc R . .
C48 C 0.59794(19) 0.4005(3) 0.3728(4) 0.0560(14) Uani 1 1 d . . .
H48A H 0.5704 0.4161 0.3876 0.084 Uiso 1 1 calc R . .
H48B H 0.6214 0.4008 0.4250 0.084 Uiso 1 1 calc R . .
H48C H 0.5933 0.3585 0.3508 0.084 Uiso 1 1 calc R . .
C49 C 0.61174(16) 0.4414(2) 0.3019(3) 0.0407(11) Uani 1 1 d . . .
C50 C 0.63270(16) 0.5033(2) 0.3416(3) 0.0387(10) Uani 1 1 d . . .
H50 H 0.6204 0.5207 0.3912 0.046 Uiso 1 1 calc R . .
C51 C 0.67706(17) 0.4678(2) 0.3659(3) 0.0409(11) Uani 1 1 d . . .
H51A H 0.7036 0.4919 0.3597 0.049 Uiso 1 1 calc R . .
H51B H 0.6813 0.4469 0.4232 0.049 Uiso 1 1 calc R . .
C52 C 0.65939(16) 0.4262(2) 0.2876(3) 0.0407(11) Uani 1 1 d . . .
H52 H 0.6682 0.3822 0.2951 0.049 Uiso 1 1 calc R . .
C53 C 0.66903(17) 0.4568(2) 0.2051(3) 0.0402(11) Uani 1 1 d . . .
H53A H 0.7011 0.4538 0.2045 0.048 Uiso 1 1 calc R . .
H53B H 0.6528 0.4351 0.1531 0.048 Uiso 1 1 calc R . .
C54 C 0.62599(14) 0.6077(2) 0.2678(3) 0.0318(9) Uani 1 1 d . . .
H54 H 0.6144 0.6236 0.3155 0.038 Uiso 1 1 calc R . .
C55 C 0.63694(14) 0.54639(19) 0.2695(3) 0.0296(9) Uani 1 1 d . . .
C56 C 0.65539(14) 0.5234(2) 0.2007(3) 0.0340(10) Uani 1 1 d . . .
C57 C 0.65981(14) 0.5619(2) 0.1335(3) 0.0332(10) Uani 1 1 d . . .
H57 H 0.6717 0.5470 0.0857 0.040 Uiso 1 1 calc R . .
C58 C 0.64693(14) 0.62288(19) 0.1352(3) 0.0291(9) Uani 1 1 d . . .
C59 C 0.65072(15) 0.6662(2) 0.0636(3) 0.0339(9) Uani 1 1 d . . .
C60 C 0.64899(19) 0.6459(2) -0.0216(3) 0.0472(12) Uani 1 1 d . . .
H60 H 0.6460 0.6037 -0.0358 0.057 Uiso 1 1 calc R . .
C61 C 0.6518(2) 0.6892(3) -0.0851(3) 0.0523(14) Uani 1 1 d . . .
H61 H 0.6513 0.6767 -0.1435 0.063 Uiso 1 1 calc R . .
C62 C 0.65525(18) 0.7500(2) -0.0641(3) 0.0417(11) Uani 1 1 d . . .
H62 H 0.6567 0.7800 -0.1074 0.050 Uiso 1 1 calc R . .
C63 C 0.65656(14) 0.7666(2) 0.0230(3) 0.0297(9) Uani 1 1 d . . .
C64 C 0.66165(14) 0.8322(2) 0.0507(3) 0.0294(9) Uani 1 1 d . . .
C65 C 0.64949(15) 0.8803(2) -0.0057(3) 0.0353(9) Uani 1 1 d . . .
H65 H 0.6375 0.8721 -0.0653 0.042 Uiso 1 1 calc R . .
C66 C 0.65439(16) 0.9400(2) 0.0225(3) 0.0348(10) Uani 1 1 d . . .
H66 H 0.6463 0.9726 -0.0176 0.042 Uiso 1 1 calc R . .
C67 C 0.67120(15) 0.9524(2) 0.1099(3) 0.0329(9) Uani 1 1 d . . .
H67 H 0.6742 0.9935 0.1297 0.039 Uiso 1 1 calc R . .
C68 C 0.68357(13) 0.90473(19) 0.1683(3) 0.0267(8) Uani 1 1 d . . .
C69 C 0.67892(14) 0.84518(19) 0.1375(3) 0.0281(9) Uani 1 1 d . . .
H69 H 0.6878 0.8124 0.1769 0.034 Uiso 1 1 calc R . .
C70 C 0.70082(13) 0.91431(18) 0.2625(3) 0.0261(8) Uani 1 1 d . . .
C71 C 0.68438(14) 0.96081(18) 0.3101(3) 0.0281(8) Uani 1 1 d . . .
H71 H 0.6641 0.9902 0.2808 0.034 Uiso 1 1 calc R . .
C72 C 0.69797(15) 0.9635(2) 0.4002(3) 0.0325(9) Uani 1 1 d . . .
H72 H 0.6862 0.9942 0.4323 0.039 Uiso 1 1 calc R . .
C73 C 0.72829(14) 0.9222(2) 0.4439(3) 0.0300(9) Uani 1 1 d . . .
H73 H 0.7368 0.9242 0.5056 0.036 Uiso 1 1 calc R . .
C74 C 0.74658(13) 0.87728(19) 0.3972(3) 0.0275(8) Uani 1 1 d . . .
C75 C 0.73212(12) 0.87455(17) 0.3071(2) 0.0234(8) Uani 1 1 d . . .
H75 H 0.7443 0.8441 0.2750 0.028 Uiso 1 1 calc R . .
C76 C 0.78027(14) 0.83292(18) 0.4382(3) 0.0278(8) Uani 1 1 d . . .
C77 C 0.79034(15) 0.82145(19) 0.5275(3) 0.0312(9) Uani 1 1 d . . .
H77 H 0.7756 0.8435 0.5661 0.037 Uiso 1 1 calc R . .
C78 C 0.82171(17) 0.7780(2) 0.5598(3) 0.0377(10) Uani 1 1 d . . .
H78 H 0.8285 0.7699 0.6207 0.045 Uiso 1 1 calc R . .
C79 C 0.84339(16) 0.7459(2) 0.5034(3) 0.0360(10) Uani 1 1 d . . .
H79 H 0.8655 0.7161 0.5241 0.043 Uiso 1 1 calc R . .
C80 C 0.83092(14) 0.75974(18) 0.4140(3) 0.0293(9) Uani 1 1 d . . .
C81 C 0.85259(14) 0.72989(19) 0.3476(3) 0.0284(8) Uani 1 1 d . . .
C82 C 0.87361(14) 0.6737(2) 0.3578(3) 0.0313(9) Uani 1 1 d . . .
H82 H 0.8747 0.6512 0.4103 0.038 Uiso 1 1 calc R . .
C83 C 0.89315(13) 0.6499(2) 0.2916(3) 0.0312(9) Uani 1 1 d . . .
C84 C 0.89088(14) 0.6831(2) 0.2141(3) 0.0330(9) Uani 1 1 d . . .
C85 C 0.86980(15) 0.7382(2) 0.2069(3) 0.0328(9) Uani 1 1 d . . .
H85 H 0.8684 0.7618 0.1553 0.039 Uiso 1 1 calc R . .
C86 C 0.91687(16) 0.5887(2) 0.2991(3) 0.0388(10) Uani 1 1 d . . .
H86A H 0.8963 0.5562 0.3105 0.047 Uiso 1 1 calc R . .
H86B H 0.9423 0.5898 0.3487 0.047 Uiso 1 1 calc R . .
C87 C 0.93356(16) 0.5743(2) 0.2146(4) 0.0444(12) Uani 1 1 d . . .
H87 H 0.9486 0.5339 0.2134 0.053 Uiso 1 1 calc R . .
C88 C 0.89586(19) 0.5874(2) 0.1363(3) 0.0452(12) Uani 1 1 d . . .
H88A H 0.8657 0.5811 0.1485 0.054 Uiso 1 1 calc R . .
H88B H 0.8995 0.5670 0.0815 0.054 Uiso 1 1 calc R . .
C89 C 0.91173(17) 0.6546(2) 0.1440(3) 0.0451(12) Uani 1 1 d . . .
H89 H 0.9092 0.6779 0.0882 0.054 Uiso 1 1 calc R . .
C90 C 0.95889(18) 0.6304(3) 0.1855(5) 0.0596(16) Uani 1 1 d . . .
C91 C 0.98877(19) 0.6662(3) 0.2594(6) 0.086(3) Uani 1 1 d . . .
H91A H 1.0142 0.6408 0.2853 0.128 Uiso 1 1 calc R . .
H91B H 0.9717 0.6770 0.3044 0.128 Uiso 1 1 calc R . .
H91C H 0.9994 0.7037 0.2356 0.128 Uiso 1 1 calc R . .
C92 C 0.9850(3) 0.6130(4) 0.1131(6) 0.098(3) Uani 1 1 d . . .
H92A H 0.9949 0.6503 0.0877 0.147 Uiso 1 1 calc R . .
H92B H 0.9658 0.5895 0.0675 0.147 Uiso 1 1 calc R . .
H92C H 1.0109 0.5882 0.1384 0.147 Uiso 1 1 calc R . .
O1 O 0.92998(18) 0.8166(3) 0.0928(4) 0.1027(18) Uani 1 1 d DU . .
C93 C 0.8801(3) 0.8027(5) -0.0394(6) 0.106(3) Uani 1 1 d DU . .
H93A H 0.8698 0.7616 -0.0280 0.160 Uiso 1 1 calc R . .
H93B H 0.8763 0.8091 -0.1025 0.160 Uiso 1 1 calc R . .
H93C H 0.8627 0.8332 -0.0144 0.160 Uiso 1 1 calc R . .
C94 C 0.9281(3) 0.8091(5) 0.0014(6) 0.106(3) Uani 1 1 d DU . .
H94A H 0.9448 0.7722 -0.0100 0.128 Uiso 1 1 calc R . .
H94B H 0.9411 0.8451 -0.0229 0.128 Uiso 1 1 calc R . .
C95 C 0.9747(3) 0.8255(6) 0.1406(7) 0.126(3) Uani 1 1 d DU . .
H95A H 0.9890 0.8601 0.1158 0.152 Uiso 1 1 calc R . .
H95B H 0.9927 0.7882 0.1376 0.152 Uiso 1 1 calc R . .
C96 C 0.9710(4) 0.8395(6) 0.2387(8) 0.144(4) Uani 1 1 d DU . .
H96A H 0.9550 0.8781 0.2412 0.216 Uiso 1 1 calc R . .
H96B H 1.0007 0.8428 0.2745 0.216 Uiso 1 1 calc R . .
H96C H 0.9548 0.8063 0.2609 0.216 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.1953(12) . ?
Fe1 Cl2 2.1885(14) . ?
Fe1 Cl3 2.1891(13) . ?
Fe1 Cl4 2.1878(11) . ?
Fe2 Cl5 2.1845(15) . ?
Fe2 Cl6 2.196(2) . ?
Fe2 Cl7 2.1976(17) . ?
Fe2 Cl8 2.1794(16) . ?
N1 H1 0.8800 . ?
N1 C8 1.350(5) . ?
N1 C12 1.341(5) . ?
N2 C13 1.342(5) . ?
N2 C17 1.344(5) . ?
N3 C30 1.334(6) . ?
N3 C34 1.344(6) . ?
N4 C35 1.345(6) . ?
N4 C39 1.322(6) . ?
N5 C54 1.344(6) . ?
N5 C58 1.356(5) . ?
N6 C59 1.350(6) . ?
N6 C63 1.321(6) . ?
N7 C76 1.360(5) . ?
N7 C80 1.319(5) . ?
N8 H8 0.8800 . ?
N8 C81 1.331(6) . ?
N8 C85 1.355(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.522(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.533(6) . ?
C3 C4 1.578(5) . ?
C3 C6 1.564(7) . ?
C4 H4 1.0000 . ?
C4 C5 1.544(7) . ?
C4 C9 1.499(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.539(7) . ?
C6 H6 1.0000 . ?
C6 C7 1.531(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C10 1.504(6) . ?
C8 H8A 0.9500 . ?
C8 C9 1.370(6) . ?
C9 C10 1.388(6) . ?
C10 C11 1.384(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(6) . ?
C12 C13 1.485(6) . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 C18 1.497(6) . ?
C18 C19 1.384(6) . ?
C18 C23 1.382(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(6) . ?
C22 C23 1.394(6) . ?
C22 C24 1.486(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(6) . ?
C24 C29 1.380(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(7) . ?
C28 C29 1.398(6) . ?
C28 C30 1.509(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(6) . ?
C34 C35 1.492(6) . ?
C35 C36 1.397(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(7) . ?
C37 C38 1.405(7) . ?
C37 C40 1.532(6) . ?
C38 C39 1.393(6) . ?
C38 C43 1.485(7) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.533(8) . ?
C41 H41 1.0000 . ?
C41 C42 1.549(8) . ?
C41 C44 1.546(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.551(7) . ?
C43 H43 1.0000 . ?
C43 C44 1.589(6) . ?
C44 C45 1.524(8) . ?
C44 C46 1.519(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C49 1.529(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.544(7) . ?
C49 C50 1.574(6) . ?
C49 C52 1.558(7) . ?
C50 H50 1.0000 . ?
C50 C51 1.551(7) . ?
C50 C55 1.491(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.537(7) . ?
C52 H52 1.0000 . ?
C52 C53 1.529(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C56 1.512(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(6) . ?
C55 C56 1.399(6) . ?
C56 C57 1.371(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(6) . ?
C58 C59 1.487(6) . ?
C59 C60 1.393(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.366(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.402(6) . ?
C63 C64 1.498(6) . ?
C64 C65 1.376(6) . ?
C64 C69 1.386(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.378(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.390(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(6) . ?
C68 C69 1.386(6) . ?
C68 C70 1.480(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.409(6) . ?
C70 C75 1.382(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.380(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.403(6) . ?
C74 C75 1.393(6) . ?
C74 C76 1.473(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.392(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.391(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.407(6) . ?
C80 C81 1.485(6) . ?
C81 C82 1.383(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(6) . ?
C83 C84 1.402(7) . ?
C83 C86 1.516(6) . ?
C84 C85 1.362(6) . ?
C84 C89 1.504(6) . ?
C85 H85 0.9500 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.534(7) . ?
C87 H87 1.0000 . ?
C87 C88 1.542(8) . ?
C87 C90 1.565(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.545(7) . ?
C89 H89 1.0000 . ?
C89 C90 1.562(8) . ?
C90 C91 1.544(10) . ?
C90 C92 1.553(8) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O1 C94 1.427(9) . ?
O1 C95 1.446(10) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.497(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.586(13) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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
Cl2 Fe1 Cl1 109.68(6) . . ?
Cl2 Fe1 Cl3 111.44(6) . . ?
Cl3 Fe1 Cl1 109.02(6) . . ?
Cl4 Fe1 Cl1 108.24(5) . . ?
Cl4 Fe1 Cl2 107.02(5) . . ?
Cl4 Fe1 Cl3 111.38(5) . . ?
Cl5 Fe2 Cl6 107.21(7) . . ?
Cl5 Fe2 Cl7 108.83(7) . . ?
Cl6 Fe2 Cl7 109.33(9) . . ?
Cl8 Fe2 Cl5 111.99(7) . . ?
Cl8 Fe2 Cl6 110.82(9) . . ?
Cl8 Fe2 Cl7 108.61(7) . . ?
C8 N1 H1 118.7 . . ?
C12 N1 H1 118.7 . . ?
C12 N1 C8 122.5(4) . . ?
C13 N2 C17 118.4(3) . . ?
C30 N3 C34 118.4(4) . . ?
C39 N4 C35 118.3(4) . . ?
C54 N5 C58 117.1(4) . . ?
C63 N6 C59 119.0(4) . . ?
C80 N7 C76 119.3(4) . . ?
C81 N8 H8 118.5 . . ?
C81 N8 C85 123.1(4) . . ?
C85 N8 H8 118.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C3 C2 109.8(4) . . ?
C1 C3 C4 118.4(4) . . ?
C1 C3 C6 118.4(4) . . ?
C2 C3 C4 110.5(4) . . ?
C2 C3 C6 113.1(4) . . ?
C6 C3 C4 84.7(3) . . ?
C3 C4 H4 116.6 . . ?
C5 C4 C3 86.8(3) . . ?
C5 C4 H4 116.6 . . ?
C9 C4 C3 109.6(3) . . ?
C9 C4 H4 116.6 . . ?
C9 C4 C5 106.5(3) . . ?
C4 C5 H5A 114.2 . . ?
C4 C5 H5B 114.2 . . ?
H5A C5 H5B 111.4 . . ?
C6 C5 C4 86.7(3) . . ?
C6 C5 H5A 114.2 . . ?
C6 C5 H5B 114.2 . . ?
C3 C6 H6 115.1 . . ?
C5 C6 C3 87.5(3) . . ?
C5 C6 H6 115.1 . . ?
C7 C6 C3 111.8(4) . . ?
C7 C6 C5 109.0(4) . . ?
C7 C6 H6 115.1 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C10 C7 C6 110.5(4) . . ?
C10 C7 H7A 109.6 . . ?
C10 C7 H7B 109.6 . . ?
N1 C8 H8A 119.9 . . ?
N1 C8 C9 120.2(4) . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C4 123.5(4) . . ?
C8 C9 C10 119.0(4) . . ?
C10 C9 C4 117.5(4) . . ?
C9 C10 C7 118.2(4) . . ?
C11 C10 C7 122.3(4) . . ?
C11 C10 C9 119.6(4) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
N1 C12 C11 118.8(4) . . ?
N1 C12 C13 117.5(3) . . ?
C11 C12 C13 123.7(4) . . ?
N2 C13 C12 114.3(3) . . ?
N2 C13 C14 123.4(4) . . ?
C14 C13 C12 122.3(4) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 H16 120.9 . . ?
N2 C17 C16 122.2(4) . . ?
N2 C17 C18 114.5(3) . . ?
C16 C17 C18 123.3(4) . . ?
C19 C18 C17 122.1(4) . . ?
C23 C18 C17 118.6(3) . . ?
C23 C18 C19 119.3(4) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C24 122.5(4) . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 C24 119.0(4) . . ?
C18 C23 C22 121.7(4) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C22 122.9(4) . . ?
C29 C24 C22 119.0(4) . . ?
C29 C24 C25 117.9(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C30 122.9(4) . . ?
C29 C28 C27 118.5(4) . . ?
C29 C28 C30 118.6(4) . . ?
C24 C29 C28 122.4(4) . . ?
C24 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
N3 C30 C28 115.1(4) . . ?
N3 C30 C31 123.1(4) . . ?
C31 C30 C28 121.7(4) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.9(5) . . ?
C32 C31 H31 121.1 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
N3 C34 C33 121.5(4) . . ?
N3 C34 C35 116.6(4) . . ?
C33 C34 C35 121.8(4) . . ?
N4 C35 C34 117.6(4) . . ?
N4 C35 C36 121.2(4) . . ?
C36 C35 C34 121.2(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 118.9(4) . . ?
C36 C37 C40 123.4(5) . . ?
C38 C37 C40 117.7(4) . . ?
C37 C38 C43 117.6(4) . . ?
C39 C38 C37 116.9(4) . . ?
C39 C38 C43 125.5(4) . . ?
N4 C39 C38 124.4(4) . . ?
N4 C39 H39 117.8 . . ?
C38 C39 H39 117.8 . . ?
C37 C40 H40A 109.7 . . ?
C37 C40 H40B 109.7 . . ?
C37 C40 C41 109.8(4) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C40 C41 H41 114.8 . . ?
C40 C41 C42 108.6(4) . . ?
C40 C41 C44 113.2(4) . . ?
C42 C41 H41 114.8 . . ?
C44 C41 H41 114.8 . . ?
C44 C41 C42 87.7(4) . . ?
C41 C42 H42A 114.3 . . ?
C41 C42 H42B 114.3 . . ?
C41 C42 C43 86.4(4) . . ?
H42A C42 H42B 111.4 . . ?
C43 C42 H42A 114.3 . . ?
C43 C42 H42B 114.3 . . ?
C38 C43 C42 107.3(4) . . ?
C38 C43 H43 116.5 . . ?
C38 C43 C44 110.0(4) . . ?
C42 C43 H43 116.5 . . ?
C42 C43 C44 86.2(4) . . ?
C44 C43 H43 116.5 . . ?
C41 C44 C43 85.2(4) . . ?
C45 C44 C41 119.8(5) . . ?
C45 C44 C43 116.9(4) . . ?
C46 C44 C41 113.1(5) . . ?
C46 C44 C43 112.4(5) . . ?
C46 C44 C45 108.2(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C47 H47A 109.5 . . ?
C49 C47 H47B 109.5 . . ?
C49 C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C47 C49 C48 109.2(4) . . ?
C47 C49 C50 118.6(4) . . ?
C47 C49 C52 118.9(5) . . ?
C48 C49 C50 111.4(4) . . ?
C48 C49 C52 111.9(4) . . ?
C52 C49 C50 85.1(3) . . ?
C49 C50 H50 116.4 . . ?
C51 C50 C49 86.6(3) . . ?
C51 C50 H50 116.4 . . ?
C55 C50 C49 109.5(4) . . ?
C55 C50 H50 116.4 . . ?
C55 C50 C51 107.6(4) . . ?
C50 C51 H51A 114.2 . . ?
C50 C51 H51B 114.2 . . ?
H51A C51 H51B 111.4 . . ?
C52 C51 C50 86.6(4) . . ?
C52 C51 H51A 114.2 . . ?
C52 C51 H51B 114.2 . . ?
C49 C52 H52 115.4 . . ?
C51 C52 C49 87.7(4) . . ?
C51 C52 H52 115.4 . . ?
C53 C52 C49 111.4(4) . . ?
C53 C52 C51 108.3(4) . . ?
C53 C52 H52 115.4 . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C56 C53 C52 111.3(4) . . ?
C56 C53 H53A 109.4 . . ?
C56 C53 H53B 109.4 . . ?
N5 C54 H54 117.8 . . ?
N5 C54 C55 124.4(4) . . ?
C55 C54 H54 117.8 . . ?
C54 C55 C50 124.8(4) . . ?
C54 C55 C56 117.8(4) . . ?
C56 C55 C50 117.3(4) . . ?
C55 C56 C53 117.3(4) . . ?
C57 C56 C53 124.0(4) . . ?
C57 C56 C55 118.6(4) . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.3(4) . . ?
C58 C57 H57 119.9 . . ?
N5 C58 C57 121.7(4) . . ?
N5 C58 C59 116.1(4) . . ?
C57 C58 C59 122.2(4) . . ?
N6 C59 C58 116.6(4) . . ?
N6 C59 C60 121.9(4) . . ?
C60 C59 C58 121.4(4) . . ?
C59 C60 H60 121.0 . . ?
C61 C60 C59 118.0(5) . . ?
C61 C60 H60 121.0 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(4) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 121.0 . . ?
C61 C62 C63 118.1(5) . . ?
C63 C62 H62 121.0 . . ?
N6 C63 C62 122.5(4) . . ?
N6 C63 C64 116.7(4) . . ?
C62 C63 C64 120.7(4) . . ?
C65 C64 C63 123.1(4) . . ?
C65 C64 C69 118.4(4) . . ?
C69 C64 C63 118.5(4) . . ?
C64 C65 H65 119.4 . . ?
C64 C65 C66 121.3(4) . . ?
C66 C65 H65 119.4 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.7(4) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.1(4) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C70 123.2(4) . . ?
C69 C68 C67 118.7(4) . . ?
C69 C68 C70 118.1(4) . . ?
C64 C69 H69 119.2 . . ?
C68 C69 C64 121.7(4) . . ?
C68 C69 H69 119.2 . . ?
C71 C70 C68 122.0(4) . . ?
C75 C70 C68 119.7(4) . . ?
C75 C70 C71 118.2(4) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C70 119.7(4) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 119.4 . . ?
C73 C72 C71 121.1(4) . . ?
C73 C72 H72 119.4 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0(4) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C76 123.6(4) . . ?
C75 C74 C73 118.2(4) . . ?
C75 C74 C76 118.2(4) . . ?
C70 C75 C74 122.7(4) . . ?
C70 C75 H75 118.7 . . ?
C74 C75 H75 118.7 . . ?
N7 C76 C74 115.7(3) . . ?
N7 C76 C77 120.4(4) . . ?
C77 C76 C74 123.9(4) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 C76 119.8(4) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 H78 119.9 . . ?
C77 C78 C79 120.1(4) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 121.8 . . ?
C78 C79 C80 116.4(4) . . ?
C80 C79 H79 121.8 . . ?
N7 C80 C79 123.9(4) . . ?
N7 C80 C81 114.5(4) . . ?
C79 C80 C81 121.5(4) . . ?
N8 C81 C80 116.8(4) . . ?
N8 C81 C82 118.4(4) . . ?
C82 C81 C80 124.9(4) . . ?
C81 C82 H82 119.8 . . ?
C81 C82 C83 120.3(4) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 C84 119.2(4) . . ?
C82 C83 C86 122.8(4) . . ?
C84 C83 C86 117.9(4) . . ?
C83 C84 C89 117.0(4) . . ?
C85 C84 C83 118.4(4) . . ?
C85 C84 C89 124.6(4) . . ?
N8 C85 C84 120.5(4) . . ?
N8 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C83 C86 H86A 109.6 . . ?
C83 C86 H86B 109.6 . . ?
C83 C86 C87 110.5(4) . . ?
H86A C86 H86B 108.1 . . ?
C87 C86 H86A 109.6 . . ?
C87 C86 H86B 109.6 . . ?
C86 C87 H87 115.4 . . ?
C86 C87 C88 108.6(4) . . ?
C86 C87 C90 110.7(4) . . ?
C88 C87 H87 115.4 . . ?
C88 C87 C90 88.0(4) . . ?
C90 C87 H87 115.4 . . ?
C87 C88 H88A 114.3 . . ?
C87 C88 H88B 114.3 . . ?
C87 C88 C89 86.4(4) . . ?
H88A C88 H88B 111.4 . . ?
C89 C88 H88A 114.3 . . ?
C89 C88 H88B 114.3 . . ?
C84 C89 C88 106.3(4) . . ?
C84 C89 H89 116.6 . . ?
C84 C89 C90 109.2(4) . . ?
C88 C89 H89 116.6 . . ?
C88 C89 C90 88.0(4) . . ?
C90 C89 H89 116.6 . . ?
C89 C90 C87 85.0(4) . . ?
C91 C90 C87 116.0(6) . . ?
C91 C90 C89 120.7(5) . . ?
C91 C90 C92 110.6(6) . . ?
C92 C90 C87 112.0(5) . . ?
C92 C90 C89 110.3(6) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 O1 C95 112.7(7) . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
O1 C94 C93 106.6(7) . . ?
O1 C94 H94A 110.4 . . ?
O1 C94 H94B 110.4 . . ?
C93 C94 H94A 110.4 . . ?
C93 C94 H94B 110.4 . . ?
H94A C94 H94B 108.6 . . ?
O1 C95 H95A 110.4 . . ?
O1 C95 H95B 110.4 . . ?
O1 C95 C96 106.7(8) . . ?
H95A C95 H95B 108.6 . . ?
C96 C95 H95A 110.4 . . ?
C96 C95 H95B 110.4 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N5 0.88 1.99 2.815(5) 156.2 .
N8 H8 N4 0.88 1.99 2.811(5) 154.9 .

_database_code_depnum_ccdc_archive 'CCDC 983706'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_072909b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 N4 O0.50'
_chemical_formula_weight         582.74

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   10.0224(4)
_cell_length_b                   13.5194(6)
_cell_length_c                   24.2193(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3281.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4561
_cell_measurement_theta_min      3.5652
_cell_measurement_theta_max      28.0578

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10071
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5493
_reflns_number_gt                3715
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    wingx
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5493
_refine_ls_number_parameters     410
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8502(3) 0.1283(2) 0.31626(10) 0.0700(10) Uani 0.50 1 d P . .
N1 N 0.03410(19) 0.18402(15) 0.40539(8) 0.0551(5) Uani 1 1 d U . .
N2 N 0.17320(18) 0.42751(14) 0.39346(7) 0.0463(5) Uani 1 1 d . . .
N3 N 0.28406(18) 0.64223(12) 0.54712(7) 0.0440(4) Uani 1 1 d . . .
N4 N 0.2000(2) 0.60793(13) 0.68940(7) 0.0522(5) Uani 1 1 d . . .
C1 C 0.3408(3) 0.0113(2) 0.52337(11) 0.0829(9) Uani 1 1 d . . .
H1A H 0.3464 0.0725 0.5034 0.124 Uiso 1 1 calc R . .
H1B H 0.3313 -0.0425 0.4978 0.124 Uiso 1 1 calc R . .
H1C H 0.4205 0.0023 0.5447 0.124 Uiso 1 1 calc R . .
C2 C 0.2208(3) 0.01411(18) 0.56163(10) 0.0648(7) Uani 1 1 d . . .
C3 C 0.2228(4) -0.0806(2) 0.59652(11) 0.0984(11) Uani 1 1 d . . .
H3A H 0.3028 -0.0823 0.6183 0.148 Uiso 1 1 calc R . .
H3B H 0.2202 -0.1372 0.5726 0.148 Uiso 1 1 calc R . .
H3C H 0.1465 -0.0815 0.6205 0.148 Uiso 1 1 calc R . .
C4 C 0.0803(3) 0.03434(18) 0.53667(10) 0.0641(7) Uani 1 1 d . . .
H4 H 0.0276 -0.0240 0.5266 0.077 Uiso 1 1 calc R . .
C5 C 0.0443(3) 0.0845(2) 0.59213(10) 0.0751(8) Uani 1 1 d . . .
H5A H -0.0127 0.1422 0.5886 0.090 Uiso 1 1 calc R . .
H5B H 0.0113 0.0395 0.6202 0.090 Uiso 1 1 calc R . .
C6 C 0.1939(3) 0.10832(18) 0.59672(10) 0.0657(7) Uani 1 1 d . . .
H6 H 0.2303 0.1068 0.6343 0.079 Uiso 1 1 calc R . .
C7 C 0.2247(3) 0.20202(17) 0.56395(9) 0.0623(7) Uani 1 1 d . . .
H7A H 0.1940 0.2594 0.5843 0.075 Uiso 1 1 calc R . .
H7B H 0.3204 0.2080 0.5589 0.075 Uiso 1 1 calc R . .
C8 C 0.0298(2) 0.11099(19) 0.44261(10) 0.0617(7) Uani 1 1 d U . .
H8 H -0.0158 0.0537 0.4329 0.074 Uiso 1 1 calc R . .
C9 C 0.0879(2) 0.11393(17) 0.49464(9) 0.0524(6) Uani 1 1 d . . .
C10 C 0.1576(2) 0.19883(17) 0.50880(9) 0.0491(6) Uani 1 1 d . . .
C11 C 0.1627(2) 0.27543(17) 0.47068(10) 0.0516(6) Uani 1 1 d . . .
H11 H 0.2083 0.3334 0.4792 0.062 Uiso 1 1 calc R . .
C12 C 0.0995(2) 0.26568(17) 0.41963(9) 0.0467(6) Uani 1 1 d . . .
C13 C 0.1026(2) 0.34830(18) 0.37870(9) 0.0485(6) Uani 1 1 d . . .
C14 C 0.0375(2) 0.3419(2) 0.32841(10) 0.0651(7) Uani 1 1 d . . .
H14 H -0.0116 0.2860 0.3190 0.078 Uiso 1 1 calc R . .
C15 C 0.0477(3) 0.4212(2) 0.29261(10) 0.0749(8) Uani 1 1 d . . .
H15 H 0.0059 0.4188 0.2583 0.090 Uiso 1 1 calc R . .
C16 C 0.1188(3) 0.5028(2) 0.30753(10) 0.0630(7) Uani 1 1 d . . .
H16 H 0.1252 0.5568 0.2839 0.076 Uiso 1 1 calc R . .
C17 C 0.1810(2) 0.50395(18) 0.35823(9) 0.0485(6) Uani 1 1 d . . .
C18 C 0.2603(2) 0.58977(17) 0.37759(9) 0.0484(6) Uani 1 1 d . . .
C19 C 0.3183(3) 0.65806(19) 0.34175(10) 0.0642(7) Uani 1 1 d . . .
H19 H 0.3074 0.6508 0.3038 0.077 Uiso 1 1 calc R . .
C20 C 0.3914(3) 0.7360(2) 0.36204(12) 0.0716(8) Uani 1 1 d . . .
H20 H 0.4289 0.7813 0.3377 0.086 Uiso 1 1 calc R . .
C21 C 0.4099(3) 0.74783(18) 0.41765(12) 0.0663(7) Uani 1 1 d . . .
H21 H 0.4601 0.8008 0.4307 0.080 Uiso 1 1 calc R . .
C22 C 0.3543(2) 0.68117(16) 0.45475(9) 0.0479(6) Uani 1 1 d . . .
C23 C 0.2798(2) 0.60345(16) 0.43362(9) 0.0460(6) Uani 1 1 d . . .
H23 H 0.2414 0.5587 0.4581 0.055 Uiso 1 1 calc R . .
C24 C 0.3760(2) 0.68722(16) 0.51531(9) 0.0482(6) Uani 1 1 d . . .
C25 C 0.4881(3) 0.73178(18) 0.53773(12) 0.0661(7) Uani 1 1 d . . .
H25 H 0.5503 0.7627 0.5151 0.079 Uiso 1 1 calc R . .
C26 C 0.5059(3) 0.7296(2) 0.59391(13) 0.0789(8) Uani 1 1 d . . .
H26 H 0.5814 0.7580 0.6097 0.095 Uiso 1 1 calc R . .
C27 C 0.4113(3) 0.68532(18) 0.62670(10) 0.0641(7) Uani 1 1 d . . .
H27 H 0.4205 0.6849 0.6649 0.077 Uiso 1 1 calc R . .
C28 C 0.3025(2) 0.64157(15) 0.60198(9) 0.0458(5) Uani 1 1 d . . .
C29 C 0.2008(2) 0.58903(15) 0.63472(8) 0.0409(5) Uani 1 1 d . . .
C30 C 0.1153(2) 0.51982(16) 0.61153(8) 0.0454(6) Uani 1 1 d . . .
H30 H 0.1169 0.5091 0.5736 0.054 Uiso 1 1 calc R . .
C31 C 0.0278(2) 0.46663(16) 0.64426(8) 0.0432(5) Uani 1 1 d . . .
C32 C 0.0278(2) 0.48558(15) 0.70079(8) 0.0419(5) Uani 1 1 d . . .
C33 C 0.1143(2) 0.55694(17) 0.72020(8) 0.0492(6) Uani 1 1 d . . .
H33 H 0.1126 0.5705 0.7578 0.059 Uiso 1 1 calc R . .
C34 C -0.0667(2) 0.38878(18) 0.62318(8) 0.0561(7) Uani 1 1 d . . .
H34A H -0.0170 0.3392 0.6028 0.067 Uiso 1 1 calc R . .
H34B H -0.1305 0.4189 0.5982 0.067 Uiso 1 1 calc R . .
C35 C -0.1406(2) 0.33965(18) 0.67054(9) 0.0565(7) Uani 1 1 d . . .
H35 H -0.1998 0.2852 0.6599 0.068 Uiso 1 1 calc R . .
C36 C -0.0417(3) 0.31553(18) 0.71708(9) 0.0633(7) Uani 1 1 d . . .
H36A H 0.0478 0.3000 0.7045 0.076 Uiso 1 1 calc R . .
H36B H -0.0737 0.2670 0.7434 0.076 Uiso 1 1 calc R . .
C37 C -0.0612(2) 0.42442(18) 0.73536(9) 0.0533(6) Uani 1 1 d . . .
H37 H -0.0575 0.4369 0.7752 0.064 Uiso 1 1 calc R . .
C38 C -0.2033(2) 0.41728(18) 0.70955(9) 0.0554(6) Uani 1 1 d . . .
C39 C -0.3046(3) 0.3716(2) 0.74935(10) 0.0825(8) Uani 1 1 d . . .
H39A H -0.3218 0.4169 0.7790 0.124 Uiso 1 1 calc R . .
H39B H -0.2694 0.3110 0.7640 0.124 Uiso 1 1 calc R . .
H39C H -0.3862 0.3582 0.7300 0.124 Uiso 1 1 calc R . .
C40 C -0.2611(3) 0.51027(19) 0.68555(11) 0.0771(8) Uani 1 1 d . . .
H40A H -0.3466 0.4961 0.6695 0.116 Uiso 1 1 calc R . .
H40B H -0.2023 0.5354 0.6576 0.116 Uiso 1 1 calc R . .
H40C H -0.2713 0.5588 0.7142 0.116 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C12 1.329(3) . ?
N1 C8 1.338(3) . ?
N2 C13 1.333(3) . ?
N2 C17 1.342(3) . ?
N3 C28 1.342(3) . ?
N3 C24 1.346(3) . ?
N4 C33 1.330(3) . ?
N4 C29 1.349(2) . ?
C1 C2 1.519(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.534(3) . ?
C2 C6 1.555(3) . ?
C2 C4 1.557(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.483(3) . ?
C4 C5 1.548(3) . ?
C4 H4 0.9800 . ?
C5 C6 1.538(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.526(3) . ?
C6 H6 0.9800 . ?
C7 C10 1.496(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.395(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.494(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.362(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.483(3) . ?
C18 C23 1.383(3) . ?
C18 C19 1.394(3) . ?
C19 C20 1.374(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(3) . ?
C22 C24 1.485(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(3) . ?
C25 C26 1.372(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.474(3) . ?
C29 C30 1.387(3) . ?
C30 C31 1.384(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.393(3) . ?
C31 C34 1.505(3) . ?
C32 C33 1.380(3) . ?
C32 C37 1.476(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.519(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.536(3) . ?
C35 C38 1.546(3) . ?
C35 H35 0.9800 . ?
C36 C37 1.550(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.559(3) . ?
C37 H37 0.9800 . ?
C38 C40 1.501(3) . ?
C38 C39 1.530(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
C12 N1 C8 117.01(19) . . ?
C13 N2 C17 118.62(19) . . ?
C28 N3 C24 118.38(19) . . ?
C33 N4 C29 117.14(18) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 107.8(2) . . ?
C1 C2 C6 119.4(2) . . ?
C3 C2 C6 112.6(2) . . ?
C1 C2 C4 118.9(2) . . ?
C3 C2 C4 111.9(2) . . ?
C6 C2 C4 84.93(19) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 106.8(2) . . ?
C9 C4 C2 110.3(2) . . ?
C5 C4 C2 87.19(18) . . ?
C9 C4 H4 116.2 . . ?
C5 C4 H4 116.2 . . ?
C2 C4 H4 116.2 . . ?
C6 C5 C4 85.80(19) . . ?
C6 C5 H5A 114.4 . . ?
C4 C5 H5A 114.4 . . ?
C6 C5 H5B 114.4 . . ?
C4 C5 H5B 114.4 . . ?
H5A C5 H5B 111.5 . . ?
C7 C6 C5 109.5(2) . . ?
C7 C6 C2 111.14(19) . . ?
C5 C6 C2 87.59(19) . . ?
C7 C6 H6 115.2 . . ?
C5 C6 H6 115.2 . . ?
C2 C6 H6 115.2 . . ?
C10 C7 C6 110.45(19) . . ?
C10 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C10 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 C9 125.2(2) . . ?
N1 C8 H8 117.4 . . ?
C9 C8 H8 117.4 . . ?
C10 C9 C8 117.3(2) . . ?
C10 C9 C4 117.2(2) . . ?
C8 C9 C4 125.5(2) . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 C7 123.8(2) . . ?
C9 C10 C7 118.1(2) . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N1 C12 C11 122.1(2) . . ?
N1 C12 C13 117.3(2) . . ?
C11 C12 C13 120.5(2) . . ?
N2 C13 C14 122.4(2) . . ?
N2 C13 C12 115.71(19) . . ?
C14 C13 C12 121.8(2) . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 118.8(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N2 C17 C16 122.1(2) . . ?
N2 C17 C18 115.64(19) . . ?
C16 C17 C18 122.2(2) . . ?
C23 C18 C19 117.6(2) . . ?
C23 C18 C17 119.38(19) . . ?
C19 C18 C17 123.0(2) . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 C24 119.02(19) . . ?
C21 C22 C24 123.0(2) . . ?
C18 C23 C22 122.6(2) . . ?
C18 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N3 C24 C25 121.8(2) . . ?
N3 C24 C22 116.1(2) . . ?
C25 C24 C22 122.0(2) . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 118.8(2) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
N3 C28 C27 122.5(2) . . ?
N3 C28 C29 116.14(19) . . ?
C27 C28 C29 121.4(2) . . ?
N4 C29 C30 121.44(19) . . ?
N4 C29 C28 116.16(19) . . ?
C30 C29 C28 122.30(18) . . ?
C31 C30 C29 120.67(18) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 117.86(19) . . ?
C30 C31 C34 124.60(18) . . ?
C32 C31 C34 117.54(19) . . ?
C33 C32 C31 117.62(19) . . ?
C33 C32 C37 125.32(18) . . ?
C31 C32 C37 117.01(19) . . ?
N4 C33 C32 125.25(19) . . ?
N4 C33 H33 117.4 . . ?
C32 C33 H33 117.4 . . ?
C31 C34 C35 110.90(18) . . ?
C31 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 109.4(2) . . ?
C34 C35 C38 111.29(19) . . ?
C36 C35 C38 87.61(17) . . ?
C34 C35 H35 115.1 . . ?
C36 C35 H35 115.1 . . ?
C38 C35 H35 115.1 . . ?
C35 C36 C37 85.78(18) . . ?
C35 C36 H36A 114.4 . . ?
C37 C36 H36A 114.4 . . ?
C35 C36 H36B 114.4 . . ?
C37 C36 H36B 114.4 . . ?
H36A C36 H36B 111.5 . . ?
C32 C37 C36 107.09(18) . . ?
C32 C37 C38 111.07(17) . . ?
C36 C37 C38 86.68(18) . . ?
C32 C37 H37 116.1 . . ?
C36 C37 H37 116.1 . . ?
C38 C37 H37 116.1 . . ?
C40 C38 C39 109.0(2) . . ?
C40 C38 C35 119.3(2) . . ?
C39 C38 C35 112.4(2) . . ?
C40 C38 C37 117.1(2) . . ?
C39 C38 C37 112.26(18) . . ?
C35 C38 C37 85.15(17) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.035
_database_code_depnum_ccdc_archive 'CCDC 983707'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_102512a_jeff
_audit_creation_date             2012-10-29
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cl4 Fe, Cl, C H4 O, C58 H52 N4'
_chemical_formula_sum            'C59 H56 Cl5 Fe N4 O'
_chemical_formula_weight         1070.18
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   11.4756(3)
_cell_length_b                   17.6487(5)
_cell_length_c                   26.0159(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.426(2)
_cell_angle_gamma                90.00
_cell_volume                     5182.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11263
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.7130
_cell_measurement_theta_min      3.4519
_exptl_absorpt_coefficient_mu    5.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21329
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.45
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12435
_reflns_number_total             12966
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(3)
_absolute_chemical_configuration rmad
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         12966
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+1.6993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.97758(5) 0.64782(3) 0.188471(19) 0.02645(13) Uani 1 1 d . . .
Fe2 Fe 0.51467(5) 0.25955(3) 0.31462(2) 0.02701(13) Uani 1 1 d . . .
Cl1 Cl 0.86191(10) 0.59349(7) 0.23624(4) 0.0529(3) Uani 1 1 d . . .
Cl2 Cl 0.89888(7) 0.63452(6) 0.10601(3) 0.0365(2) Uani 1 1 d . . .
Cl3 Cl 1.15552(9) 0.59573(7) 0.20353(4) 0.0424(2) Uani 1 1 d . . .
Cl4 Cl 0.99554(8) 0.76924(6) 0.20590(3) 0.03607(19) Uani 1 1 d . . .
Cl5 Cl 0.63470(9) 0.30864(7) 0.26671(4) 0.0476(3) Uani 1 1 d . . .
Cl6 Cl 0.33904(8) 0.31280(7) 0.29457(4) 0.0426(2) Uani 1 1 d . . .
Cl7 Cl 0.49607(11) 0.13727(6) 0.30038(4) 0.0495(3) Uani 1 1 d . . .
Cl8 Cl 0.58401(9) 0.28091(8) 0.39697(3) 0.0498(3) Uani 1 1 d . . .
Cl9 Cl 0.40872(7) 0.32882(5) 0.50336(3) 0.02929(18) Uani 1 1 d . . .
Cl10 Cl 0.08959(7) 0.57325(5) 0.99786(3) 0.02602(17) Uani 1 1 d . . .
O1 O 0.8837(3) 0.4595(2) 0.95962(13) 0.0602(9) Uani 1 1 d . . .
H1D H 0.9419 0.4889 0.9699 0.072 Uiso 1 1 d R . .
O2 O 0.6255(4) 0.4214(3) 0.54924(18) 0.0864(13) Uani 1 1 d . . .
H2 H 0.5715 0.3888 0.5469 0.130 Uiso 1 1 calc R . .
N1 N 0.3901(3) 0.45239(19) 0.41895(11) 0.0281(6) Uani 1 1 d D . .
H1 H 0.362(3) 0.421(2) 0.4383(13) 0.034 Uiso 1 1 d D . .
N2 N 0.1619(2) 0.41403(18) 0.40184(11) 0.0262(6) Uani 1 1 d . . .
N3 N 0.5736(2) 0.13693(19) 0.50233(10) 0.0259(6) Uani 1 1 d . . .
N4 N 0.3590(3) 0.17766(19) 0.44745(11) 0.0304(7) Uani 1 1 d D . .
H4 H 0.400(3) 0.208(2) 0.4710(13) 0.037 Uiso 1 1 d D . .
N5 N 0.1376(2) 0.71672(17) 0.06301(10) 0.0225(6) Uani 1 1 d D . .
H5 H 0.098(3) 0.687(2) 0.0399(12) 0.027 Uiso 1 1 d D . .
N6 N -0.0682(2) 0.76563(17) 0.00328(10) 0.0210(5) Uani 1 1 d . . .
N7 N 0.3388(2) 0.49054(17) 0.09860(10) 0.0220(6) Uani 1 1 d . . .
N8 N 0.1026(2) 0.46773(19) 0.09203(11) 0.0274(6) Uani 1 1 d D . .
H8 H 0.136(3) 0.5010(19) 0.0742(14) 0.033 Uiso 1 1 d D . .
C1 C 0.7229(3) 0.4876(2) 0.34252(16) 0.0415(9) Uani 1 1 d . . .
H1A H 0.7727 0.4461 0.3591 0.062 Uiso 1 1 calc R . .
H1B H 0.7447 0.4996 0.3087 0.062 Uiso 1 1 calc R . .
H1C H 0.6395 0.4722 0.3371 0.062 Uiso 1 1 calc R . .
C2 C 0.8730(3) 0.5725(3) 0.39370(18) 0.0474(10) Uani 1 1 d . . .
H2A H 0.9143 0.5250 0.4046 0.071 Uiso 1 1 calc R . .
H2B H 0.8859 0.6085 0.4229 0.071 Uiso 1 1 calc R . .
H2C H 0.9037 0.5939 0.3641 0.071 Uiso 1 1 calc R . .
C3 C 0.7411(3) 0.5571(2) 0.37755(14) 0.0348(8) Uani 1 1 d . . .
C4 C 0.5453(3) 0.6139(2) 0.33105(14) 0.0328(8) Uani 1 1 d . . .
H4A H 0.4977 0.6610 0.3263 0.039 Uiso 1 1 calc R . .
H4B H 0.5492 0.5932 0.2960 0.039 Uiso 1 1 calc R . .
C5 C 0.6702(3) 0.6319(2) 0.36004(14) 0.0337(8) Uani 1 1 d . . .
H5A H 0.7142 0.6706 0.3430 0.040 Uiso 1 1 calc R . .
C6 C 0.6674(3) 0.6463(2) 0.41852(14) 0.0332(8) Uani 1 1 d . . .
H6A H 0.7371 0.6742 0.4374 0.040 Uiso 1 1 calc R . .
H6B H 0.5924 0.6688 0.4251 0.040 Uiso 1 1 calc R . .
C7 C 0.6752(3) 0.5594(2) 0.42562(13) 0.0308(7) Uani 1 1 d . . .
H7 H 0.7204 0.5404 0.4597 0.037 Uiso 1 1 calc R . .
C8 C 0.5016(3) 0.4756(2) 0.43642(13) 0.0289(7) Uani 1 1 d . . .
H8A H 0.5455 0.4551 0.4678 0.035 Uiso 1 1 calc R . .
C9 C 0.5525(3) 0.5292(2) 0.40892(12) 0.0275(7) Uani 1 1 d . . .
C10 C 0.4859(3) 0.5565(2) 0.36173(13) 0.0281(7) Uani 1 1 d . . .
C11 C 0.3714(3) 0.5305(2) 0.34505(13) 0.0265(7) Uani 1 1 d . . .
H11 H 0.3260 0.5488 0.3133 0.032 Uiso 1 1 calc R . .
C12 C 0.3228(3) 0.4776(2) 0.37475(13) 0.0252(7) Uani 1 1 d . . .
C13 C 0.2006(3) 0.4482(2) 0.36203(13) 0.0274(7) Uani 1 1 d . . .
C14 C 0.1344(3) 0.4550(2) 0.31190(13) 0.0328(8) Uani 1 1 d . . .
H14 H 0.1646 0.4804 0.2849 0.039 Uiso 1 1 calc R . .
C15 C 0.0227(3) 0.4232(3) 0.30323(14) 0.0373(9) Uani 1 1 d . . .
H15 H -0.0258 0.4266 0.2696 0.045 Uiso 1 1 calc R . .
C16 C -0.0187(3) 0.3867(2) 0.34282(15) 0.0334(8) Uani 1 1 d . . .
H16 H -0.0946 0.3633 0.3364 0.040 Uiso 1 1 calc R . .
C17 C 0.0521(3) 0.3841(2) 0.39304(14) 0.0274(7) Uani 1 1 d . . .
C18 C 0.0098(3) 0.3500(2) 0.43808(14) 0.0295(7) Uani 1 1 d . . .
C19 C -0.0961(3) 0.3085(3) 0.43128(17) 0.0466(11) Uani 1 1 d . . .
H19 H -0.1447 0.3050 0.3977 0.056 Uiso 1 1 calc R . .
C20 C -0.1295(4) 0.2726(4) 0.47343(19) 0.0667(17) Uani 1 1 d . . .
H20 H -0.1989 0.2421 0.4682 0.080 Uiso 1 1 calc R . .
C21 C -0.0633(4) 0.2804(4) 0.52345(19) 0.0610(15) Uani 1 1 d . . .
H21 H -0.0872 0.2545 0.5519 0.073 Uiso 1 1 calc R . .
C22 C 0.0383(3) 0.3260(3) 0.53233(15) 0.0379(9) Uani 1 1 d . . .
C23 C 0.0762(3) 0.3584(2) 0.48925(14) 0.0289(7) Uani 1 1 d . . .
H23 H 0.1480 0.3866 0.4943 0.035 Uiso 1 1 calc R . .
C24 C 0.1028(3) 0.3399(2) 0.58690(15) 0.0330(8) Uani 1 1 d . . .
C25 C 0.0393(4) 0.3446(3) 0.62804(17) 0.0445(10) Uani 1 1 d . . .
H25 H -0.0441 0.3375 0.6211 0.053 Uiso 1 1 calc R . .
C26 C 0.0955(4) 0.3593(3) 0.67801(17) 0.0475(11) Uani 1 1 d . . .
H26 H 0.0512 0.3622 0.7055 0.057 Uiso 1 1 calc R . .
C27 C 0.2166(4) 0.3699(3) 0.68854(15) 0.0415(10) Uani 1 1 d . . .
H27 H 0.2549 0.3807 0.7233 0.050 Uiso 1 1 calc R . .
C28 C 0.2838(3) 0.3651(2) 0.64897(14) 0.0305(8) Uani 1 1 d . . .
C29 C 0.2246(3) 0.3495(2) 0.59789(13) 0.0289(7) Uani 1 1 d . . .
H29 H 0.2688 0.3454 0.5705 0.035 Uiso 1 1 calc R . .
C30 C 0.4145(3) 0.3728(2) 0.66038(12) 0.0294(8) Uani 1 1 d . . .
C31 C 0.4690(4) 0.4344(2) 0.68969(13) 0.0361(9) Uani 1 1 d . . .
H31 H 0.4216 0.4724 0.7016 0.043 Uiso 1 1 calc R . .
C32 C 0.5897(4) 0.4397(2) 0.70114(13) 0.0400(10) Uani 1 1 d . . .
H32 H 0.6254 0.4823 0.7201 0.048 Uiso 1 1 calc R . .
C33 C 0.6609(4) 0.3840(2) 0.68549(13) 0.0343(8) Uani 1 1 d . . .
H33 H 0.7446 0.3879 0.6947 0.041 Uiso 1 1 calc R . .
C34 C 0.6093(3) 0.3214(2) 0.65583(12) 0.0286(7) Uani 1 1 d . . .
C35 C 0.4862(3) 0.3189(2) 0.64298(12) 0.0275(7) Uani 1 1 d . . .
H35 H 0.4500 0.2788 0.6215 0.033 Uiso 1 1 calc R . .
C36 C 0.6843(3) 0.2606(2) 0.64004(13) 0.0290(7) Uani 1 1 d . . .
C37 C 0.7878(3) 0.2379(3) 0.67379(14) 0.0358(9) Uani 1 1 d . . .
H37 H 0.8101 0.2621 0.7067 0.043 Uiso 1 1 calc R . .
C38 C 0.8576(3) 0.1807(3) 0.65955(15) 0.0371(9) Uani 1 1 d . . .
H38 H 0.9277 0.1659 0.6827 0.045 Uiso 1 1 calc R . .
C39 C 0.8262(3) 0.1447(2) 0.61171(14) 0.0326(8) Uani 1 1 d . . .
H39 H 0.8750 0.1055 0.6023 0.039 Uiso 1 1 calc R . .
C40 C 0.7226(3) 0.1658(2) 0.57701(13) 0.0278(8) Uani 1 1 d . . .
C41 C 0.6538(3) 0.2242(2) 0.59176(13) 0.0276(8) Uani 1 1 d . . .
H41 H 0.5844 0.2397 0.5684 0.033 Uiso 1 1 calc R . .
C42 C 0.6861(3) 0.1256(2) 0.52693(13) 0.0262(7) Uani 1 1 d . . .
C43 C 0.7607(3) 0.0765(2) 0.50576(15) 0.0328(8) Uani 1 1 d . . .
H43 H 0.8406 0.0701 0.5228 0.039 Uiso 1 1 calc R . .
C44 C 0.7188(3) 0.0375(3) 0.46058(15) 0.0375(9) Uani 1 1 d . . .
H44 H 0.7688 0.0033 0.4465 0.045 Uiso 1 1 calc R . .
C45 C 0.6032(3) 0.0486(2) 0.43587(14) 0.0366(9) Uani 1 1 d . . .
H45 H 0.5717 0.0223 0.4046 0.044 Uiso 1 1 calc R . .
C46 C 0.5345(3) 0.0992(2) 0.45804(13) 0.0288(7) Uani 1 1 d . . .
C47 C 0.4082(3) 0.1132(2) 0.43414(13) 0.0304(8) Uani 1 1 d . . .
C48 C 0.3394(3) 0.0630(3) 0.40125(14) 0.0375(9) Uani 1 1 d . . .
H48 H 0.3734 0.0179 0.3905 0.045 Uiso 1 1 calc R . .
C49 C 0.2202(3) 0.0784(2) 0.38383(15) 0.0372(9) Uani 1 1 d . . .
C50 C 0.1721(3) 0.1450(3) 0.39964(14) 0.0374(8) Uani 1 1 d . . .
C51 C 0.2443(3) 0.1947(2) 0.43079(14) 0.0380(9) Uani 1 1 d . . .
H51 H 0.2134 0.2413 0.4407 0.046 Uiso 1 1 calc R . .
C52 C 0.1392(4) 0.0260(3) 0.34663(19) 0.0489(11) Uani 1 1 d . . .
H52A H 0.1395 -0.0252 0.3623 0.059 Uiso 1 1 calc R . .
H52B H 0.1690 0.0215 0.3133 0.059 Uiso 1 1 calc R . .
C53 C 0.0123(4) 0.0572(3) 0.33588(19) 0.0538(11) Uani 1 1 d . . .
H53 H -0.0475 0.0248 0.3132 0.065 Uiso 1 1 calc R . .
C54 C -0.0220(4) 0.0828(4) 0.3885(2) 0.0656(15) Uani 1 1 d . . .
H54A H -0.1083 0.0874 0.3875 0.079 Uiso 1 1 calc R . .
H54B H 0.0167 0.0533 0.4193 0.079 Uiso 1 1 calc R . .
C55 C 0.0407(3) 0.1584(3) 0.38039(17) 0.0479(10) Uani 1 1 d . . .
H55 H 0.0060 0.2055 0.3928 0.058 Uiso 1 1 calc R . .
C56 C 0.0114(3) 0.1417(3) 0.32064(17) 0.0454(10) Uani 1 1 d . . .
C57 C 0.0968(4) 0.1700(3) 0.28713(16) 0.0531(11) Uani 1 1 d . . .
H57A H 0.1770 0.1524 0.3017 0.080 Uiso 1 1 calc R . .
H57B H 0.0956 0.2255 0.2864 0.080 Uiso 1 1 calc R . .
H57C H 0.0733 0.1504 0.2515 0.080 Uiso 1 1 calc R . .
C58 C -0.1134(4) 0.1699(3) 0.2968(2) 0.0640(14) Uani 1 1 d . . .
H58A H -0.1299 0.1586 0.2593 0.096 Uiso 1 1 calc R . .
H58B H -0.1180 0.2247 0.3021 0.096 Uiso 1 1 calc R . .
H58C H -0.1719 0.1443 0.3139 0.096 Uiso 1 1 calc R . .
C59 C 0.5097(3) 0.8338(3) 0.09124(16) 0.0424(9) Uani 1 1 d . . .
H59A H 0.5667 0.8757 0.0946 0.064 Uiso 1 1 calc R . .
H59B H 0.4289 0.8541 0.0833 0.064 Uiso 1 1 calc R . .
H59C H 0.5229 0.8000 0.0630 0.064 Uiso 1 1 calc R . .
C60 C 0.6584(3) 0.7701(3) 0.15907(18) 0.0496(11) Uani 1 1 d . . .
H60A H 0.7063 0.8153 0.1560 0.074 Uiso 1 1 calc R . .
H60B H 0.6798 0.7300 0.1364 0.074 Uiso 1 1 calc R . .
H60C H 0.6734 0.7525 0.1954 0.074 Uiso 1 1 calc R . .
C61 C 0.5261(3) 0.7896(2) 0.14244(14) 0.0348(8) Uani 1 1 d . . .
C62 C 0.3547(3) 0.8603(3) 0.17067(14) 0.0375(9) Uani 1 1 d . . .
H62A H 0.3169 0.8721 0.2011 0.045 Uiso 1 1 calc R . .
H62B H 0.3668 0.9085 0.1529 0.045 Uiso 1 1 calc R . .
C63 C 0.4742(3) 0.8221(3) 0.18947(14) 0.0410(9) Uani 1 1 d . . .
H63 H 0.5312 0.8519 0.2154 0.049 Uiso 1 1 calc R . .
C64 C 0.4536(4) 0.7405(3) 0.20562(14) 0.0455(10) Uani 1 1 d . . .
H64A H 0.3797 0.7330 0.2195 0.055 Uiso 1 1 calc R . .
H64B H 0.5224 0.7173 0.2287 0.055 Uiso 1 1 calc R . .
C65 C 0.4433(3) 0.7199(2) 0.14701(13) 0.0322(8) Uani 1 1 d . . .
H65 H 0.4738 0.6690 0.1390 0.039 Uiso 1 1 calc R . .
C66 C 0.2480(3) 0.6936(2) 0.08465(12) 0.0255(7) Uani 1 1 d . . .
H66 H 0.2767 0.6461 0.0751 0.031 Uiso 1 1 calc R . .
C67 C 0.3193(3) 0.7392(2) 0.12076(12) 0.0255(7) Uani 1 1 d . . .
C68 C 0.2741(3) 0.8089(2) 0.13323(12) 0.0276(7) Uani 1 1 d . . .
C69 C 0.1611(3) 0.8301(2) 0.11116(12) 0.0272(7) Uani 1 1 d . . .
H69 H 0.1301 0.8770 0.1205 0.033 Uiso 1 1 calc R . .
C70 C 0.0916(3) 0.7826(2) 0.07485(11) 0.0223(7) Uani 1 1 d . . .
C71 C -0.0294(3) 0.8020(2) 0.04810(12) 0.0229(7) Uani 1 1 d . . .
C72 C -0.0961(3) 0.8553(2) 0.06994(13) 0.0281(7) Uani 1 1 d . . .
H72 H -0.0653 0.8797 0.1021 0.034 Uiso 1 1 calc R . .
C73 C -0.2078(3) 0.8712(2) 0.04306(14) 0.0318(8) Uani 1 1 d . . .
H73 H -0.2560 0.9070 0.0566 0.038 Uiso 1 1 calc R . .
C74 C -0.2499(3) 0.8350(2) -0.00361(14) 0.0328(8) Uani 1 1 d . . .
H74 H -0.3271 0.8457 -0.0224 0.039 Uiso 1 1 calc R . .
C75 C -0.1776(3) 0.7821(2) -0.02292(12) 0.0242(7) Uani 1 1 d . . .
C76 C -0.2174(3) 0.7428(2) -0.07408(12) 0.0248(7) Uani 1 1 d . . .
C77 C -0.3221(3) 0.7639(2) -0.10736(13) 0.0289(7) Uani 1 1 d . . .
H77 H -0.3700 0.8031 -0.0973 0.035 Uiso 1 1 calc R . .
C78 C -0.3563(3) 0.7279(2) -0.15493(14) 0.0328(9) Uani 1 1 d . . .
H78 H -0.4277 0.7426 -0.1772 0.039 Uiso 1 1 calc R . .
C79 C -0.2880(3) 0.6709(2) -0.17053(13) 0.0308(8) Uani 1 1 d . . .
H79 H -0.3120 0.6474 -0.2036 0.037 Uiso 1 1 calc R . .
C80 C -0.1835(3) 0.6476(2) -0.13779(12) 0.0260(7) Uani 1 1 d . . .
C81 C -0.1495(3) 0.6839(2) -0.08944(12) 0.0241(7) Uani 1 1 d . . .
H81 H -0.0793 0.6682 -0.0667 0.029 Uiso 1 1 calc R . .
C82 C -0.1107(3) 0.5857(2) -0.15500(12) 0.0264(7) Uani 1 1 d . . .
C83 C -0.1643(3) 0.5269(2) -0.18622(12) 0.0314(8) Uani 1 1 d . . .
H83 H -0.2483 0.5245 -0.1948 0.038 Uiso 1 1 calc R . .
C84 C -0.0968(3) 0.4718(2) -0.20493(13) 0.0319(8) Uani 1 1 d . . .
H84 H -0.1350 0.4310 -0.2251 0.038 Uiso 1 1 calc R . .
C85 C 0.0270(3) 0.4756(2) -0.19435(12) 0.0294(8) Uani 1 1 d . . .
H85 H 0.0728 0.4389 -0.2086 0.035 Uiso 1 1 calc R . .
C86 C 0.0826(3) 0.5338(2) -0.16260(12) 0.0260(7) Uani 1 1 d . . .
C87 C 0.0134(3) 0.5876(2) -0.14293(12) 0.0256(7) Uani 1 1 d . . .
H87 H 0.0512 0.6266 -0.1208 0.031 Uiso 1 1 calc R . .
C88 C 0.2143(3) 0.5387(2) -0.15123(12) 0.0266(7) Uani 1 1 d . . .
C89 C 0.2797(3) 0.5290(2) -0.19076(13) 0.0337(8) Uani 1 1 d . . .
H89 H 0.2406 0.5172 -0.2252 0.040 Uiso 1 1 calc R . .
C90 C 0.4026(3) 0.5366(3) -0.17985(14) 0.0386(9) Uani 1 1 d . . .
H90 H 0.4469 0.5306 -0.2071 0.046 Uiso 1 1 calc R . .
C91 C 0.4608(3) 0.5528(2) -0.12946(14) 0.0331(8) Uani 1 1 d . . .
H91 H 0.5445 0.5584 -0.1224 0.040 Uiso 1 1 calc R . .
C92 C 0.3957(3) 0.5610(2) -0.08871(13) 0.0264(7) Uani 1 1 d . . .
C93 C 0.2729(3) 0.5546(2) -0.10048(12) 0.0229(7) Uani 1 1 d . . .
H93 H 0.2281 0.5612 -0.0735 0.027 Uiso 1 1 calc R . .
C94 C 0.4592(3) 0.5766(2) -0.03504(13) 0.0250(7) Uani 1 1 d . . .
C95 C 0.5579(3) 0.6241(2) -0.02639(14) 0.0320(8) Uani 1 1 d . . .
H95 H 0.5820 0.6486 -0.0552 0.038 Uiso 1 1 calc R . .
C96 C 0.6212(3) 0.6360(2) 0.02340(14) 0.0338(8) Uani 1 1 d . . .
H96 H 0.6877 0.6690 0.0286 0.041 Uiso 1 1 calc R . .
C97 C 0.5876(3) 0.5999(2) 0.06556(13) 0.0289(7) Uani 1 1 d . . .
H97 H 0.6331 0.6068 0.0996 0.035 Uiso 1 1 calc R . .
C98 C 0.4875(3) 0.5534(2) 0.05870(13) 0.0241(7) Uani 1 1 d . . .
C99 C 0.4234(3) 0.5430(2) 0.00858(12) 0.0238(7) Uani 1 1 d . . .
H99 H 0.3540 0.5125 0.0037 0.029 Uiso 1 1 calc R . .
C100 C 0.4509(3) 0.5159(2) 0.10472(12) 0.0233(7) Uani 1 1 d . . .
C101 C 0.5304(3) 0.5061(2) 0.15190(13) 0.0289(7) Uani 1 1 d . . .
H101 H 0.6092 0.5247 0.1558 0.035 Uiso 1 1 calc R . .
C102 C 0.4924(3) 0.4688(2) 0.19291(13) 0.0309(8) Uani 1 1 d . . .
H102 H 0.5451 0.4616 0.2252 0.037 Uiso 1 1 calc R . .
C103 C 0.3772(3) 0.4423(2) 0.18647(13) 0.0276(7) Uani 1 1 d . . .
H103 H 0.3495 0.4162 0.2139 0.033 Uiso 1 1 calc R . .
C104 C 0.3031(3) 0.4551(2) 0.13874(13) 0.0234(7) Uani 1 1 d . . .
C105 C 0.1770(3) 0.4313(2) 0.13033(12) 0.0239(7) Uani 1 1 d . . .
C106 C 0.1304(3) 0.3763(2) 0.15855(13) 0.0254(7) Uani 1 1 d . . .
H106 H 0.1816 0.3481 0.1844 0.030 Uiso 1 1 calc R . .
C107 C 0.0093(3) 0.3621(2) 0.14947(12) 0.0263(7) Uani 1 1 d . . .
C108 C -0.0665(3) 0.4077(2) 0.11348(13) 0.0272(7) Uani 1 1 d . . .
C109 C -0.0164(3) 0.4588(2) 0.08426(13) 0.0293(7) Uani 1 1 d . . .
H109 H -0.0656 0.4881 0.0584 0.035 Uiso 1 1 calc R . .
C110 C -0.0455(3) 0.2996(2) 0.17598(13) 0.0287(7) Uani 1 1 d . . .
H11A H -0.0196 0.3038 0.2143 0.034 Uiso 1 1 calc R . .
H11B H -0.0183 0.2500 0.1647 0.034 Uiso 1 1 calc R . .
C111 C -0.1821(3) 0.3035(2) 0.16249(14) 0.0326(8) Uani 1 1 d . . .
H111 H -0.2252 0.2660 0.1810 0.039 Uiso 1 1 calc R . .
C112 C -0.2193(3) 0.3877(2) 0.16667(14) 0.0342(8) Uani 1 1 d . . .
H11C H -0.3027 0.3948 0.1707 0.041 Uiso 1 1 calc R . .
H11D H -0.1646 0.4177 0.1928 0.041 Uiso 1 1 calc R . .
C113 C -0.1980(3) 0.3971(2) 0.10961(13) 0.0292(7) Uani 1 1 d . . .
H113 H -0.2508 0.4333 0.0867 0.035 Uiso 1 1 calc R . .
C114 C -0.2280(3) 0.3108(2) 0.10215(14) 0.0339(8) Uani 1 1 d . . .
C115 C -0.3621(3) 0.2973(3) 0.08855(17) 0.0442(9) Uani 1 1 d . . .
H11E H -0.3885 0.3022 0.0507 0.066 Uiso 1 1 calc R . .
H11F H -0.4031 0.3349 0.1066 0.066 Uiso 1 1 calc R . .
H11G H -0.3804 0.2463 0.0997 0.066 Uiso 1 1 calc R . .
C116 C -0.1679(3) 0.2664(3) 0.06433(14) 0.0370(8) Uani 1 1 d . . .
H11H H -0.2069 0.2774 0.0284 0.055 Uiso 1 1 calc R . .
H11I H -0.1736 0.2121 0.0712 0.055 Uiso 1 1 calc R . .
H11J H -0.0843 0.2811 0.0690 0.055 Uiso 1 1 calc R . .
C117 C 0.7787(4) 0.4981(3) 0.96125(18) 0.0538(12) Uani 1 1 d . . .
H11N H 0.7494 0.5212 0.9271 0.081 Uiso 1 1 calc R . .
H11O H 0.7934 0.5378 0.9880 0.081 Uiso 1 1 calc R . .
H11P H 0.7195 0.4626 0.9698 0.081 Uiso 1 1 calc R . .
C118 C 0.7238(6) 0.3899(4) 0.5338(3) 0.0827(19) Uani 1 1 d . . .
H11K H 0.7100 0.3859 0.4956 0.124 Uiso 1 1 calc R . .
H11L H 0.7382 0.3394 0.5492 0.124 Uiso 1 1 calc R . .
H11M H 0.7930 0.4222 0.5456 0.124 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.1960(11) . ?
Fe1 Cl2 2.1845(10) . ?
Fe1 Cl3 2.2087(11) . ?
Fe1 Cl4 2.1924(12) . ?
Fe2 Cl5 2.1960(11) . ?
Fe2 Cl6 2.1992(11) . ?
Fe2 Cl7 2.1937(13) . ?
Fe2 Cl8 2.1789(10) . ?
O1 H1D 0.8500 . ?
O1 C117 1.392(6) . ?
O2 H2 0.8400 . ?
O2 C118 1.381(8) . ?
N1 H1 0.849(19) . ?
N1 C8 1.342(4) . ?
N1 C12 1.340(4) . ?
N2 C13 1.342(5) . ?
N2 C17 1.347(5) . ?
N3 C42 1.348(4) . ?
N3 C46 1.336(5) . ?
N4 H4 0.880(19) . ?
N4 C47 1.342(5) . ?
N4 C51 1.343(5) . ?
N5 H5 0.862(19) . ?
N5 C66 1.353(4) . ?
N5 C70 1.336(5) . ?
N6 C71 1.335(4) . ?
N6 C75 1.347(4) . ?
N7 C100 1.344(4) . ?
N7 C104 1.343(4) . ?
N8 H8 0.880(19) . ?
N8 C105 1.352(4) . ?
N8 C109 1.353(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.521(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.520(5) . ?
C3 C5 1.573(5) . ?
C3 C7 1.574(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(5) . ?
C4 C10 1.525(5) . ?
C5 H5A 1.0000 . ?
C5 C6 1.549(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.546(5) . ?
C7 H7 1.0000 . ?
C7 C9 1.495(5) . ?
C8 H8A 0.9500 . ?
C8 C9 1.378(5) . ?
C9 C10 1.408(5) . ?
C10 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(5) . ?
C12 C13 1.475(5) . ?
C13 C14 1.391(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(5) . ?
C17 C18 1.475(5) . ?
C18 C19 1.404(5) . ?
C18 C23 1.417(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(6) . ?
C22 C23 1.396(5) . ?
C22 C24 1.498(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(5) . ?
C24 C29 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(5) . ?
C28 C29 1.406(5) . ?
C28 C30 1.481(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(5) . ?
C30 C35 1.386(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.415(5) . ?
C34 C35 1.393(5) . ?
C34 C36 1.480(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(5) . ?
C36 C41 1.398(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.406(5) . ?
C40 C41 1.394(5) . ?
C40 C42 1.476(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(5) . ?
C46 C47 1.491(5) . ?
C47 C48 1.377(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(5) . ?
C49 C50 1.392(6) . ?
C49 C52 1.526(5) . ?
C50 C51 1.368(6) . ?
C50 C55 1.519(5) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.535(6) . ?
C53 H53 1.0000 . ?
C53 C54 1.559(7) . ?
C53 C56 1.542(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.549(7) . ?
C55 H55 1.0000 . ?
C55 C56 1.558(6) . ?
C56 C57 1.510(6) . ?
C56 C58 1.536(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C61 1.525(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.541(5) . ?
C61 C63 1.564(5) . ?
C61 C65 1.573(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.526(5) . ?
C62 C68 1.517(5) . ?
C63 H63 1.0000 . ?
C63 C64 1.531(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.551(5) . ?
C65 H65 1.0000 . ?
C65 C67 1.502(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(5) . ?
C67 C68 1.395(5) . ?
C68 C69 1.373(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.399(5) . ?
C70 C71 1.477(4) . ?
C71 C72 1.396(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.373(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.380(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.400(5) . ?
C75 C76 1.497(5) . ?
C76 C77 1.399(5) . ?
C76 C81 1.401(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.381(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.401(5) . ?
C80 C81 1.402(5) . ?
C80 C82 1.492(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.391(5) . ?
C82 C87 1.402(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.385(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.399(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.399(5) . ?
C86 C87 1.393(5) . ?
C86 C88 1.489(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.388(5) . ?
C88 C93 1.398(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.394(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.389(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.411(5) . ?
C92 C93 1.391(5) . ?
C92 C94 1.479(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.393(5) . ?
C94 C99 1.406(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.382(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.382(5) . ?
C97 H97 0.9500 . ?
C97 C98 1.397(5) . ?
C98 C99 1.389(5) . ?
C98 C100 1.493(5) . ?
C99 H99 0.9500 . ?
C100 C101 1.401(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.389(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.384(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.391(5) . ?
C104 C105 1.484(5) . ?
C105 C106 1.381(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.390(5) . ?
C107 C108 1.410(5) . ?
C107 C110 1.498(5) . ?
C108 C109 1.372(5) . ?
C108 C113 1.505(4) . ?
C109 H109 0.9500 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.544(5) . ?
C111 H111 1.0000 . ?
C111 C112 1.557(5) . ?
C111 C114 1.568(5) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C113 1.556(5) . ?
C113 H113 1.0000 . ?
C113 C114 1.566(5) . ?
C114 C115 1.534(5) . ?
C114 C116 1.518(5) . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C118 H11M 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
Cl1 Fe1 Cl3 110.61(5) . . ?
Cl2 Fe1 Cl1 108.91(5) . . ?
Cl2 Fe1 Cl3 109.52(4) . . ?
Cl2 Fe1 Cl4 108.35(4) . . ?
Cl4 Fe1 Cl1 110.70(5) . . ?
Cl4 Fe1 Cl3 108.71(5) . . ?
Cl5 Fe2 Cl6 109.81(5) . . ?
Cl7 Fe2 Cl5 110.13(5) . . ?
Cl7 Fe2 Cl6 108.86(5) . . ?
Cl8 Fe2 Cl5 109.56(5) . . ?
Cl8 Fe2 Cl6 108.37(5) . . ?
Cl8 Fe2 Cl7 110.08(5) . . ?
C117 O1 H1D 109.0 . . ?
C118 O2 H2 109.5 . . ?
C8 N1 H1 116(3) . . ?
C12 N1 H1 120(3) . . ?
C12 N1 C8 123.8(3) . . ?
C13 N2 C17 118.4(3) . . ?
C46 N3 C42 118.7(3) . . ?
C47 N4 H4 120(3) . . ?
C47 N4 C51 122.6(3) . . ?
C51 N4 H4 117(3) . . ?
C66 N5 H5 117(3) . . ?
C70 N5 H5 120(3) . . ?
C70 N5 C66 123.1(3) . . ?
C71 N6 C75 118.1(3) . . ?
C104 N7 C100 118.9(3) . . ?
C105 N8 H8 115(3) . . ?
C105 N8 C109 122.7(3) . . ?
C109 N8 H8 122(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C3 C5 119.7(3) . . ?
C1 C3 C7 117.6(3) . . ?
C2 C3 C1 109.4(3) . . ?
C2 C3 C5 111.5(3) . . ?
C2 C3 C7 111.9(3) . . ?
C5 C3 C7 84.9(3) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C10 C4 H4A 109.6 . . ?
C10 C4 H4B 109.6 . . ?
C10 C4 C5 110.4(3) . . ?
C3 C5 H5A 115.2 . . ?
C4 C5 C3 111.1(3) . . ?
C4 C5 H5A 115.2 . . ?
C4 C5 C6 109.5(3) . . ?
C6 C5 C3 87.4(3) . . ?
C6 C5 H5A 115.2 . . ?
C5 C6 H6A 114.2 . . ?
C5 C6 H6B 114.2 . . ?
H6A C6 H6B 111.4 . . ?
C7 C6 C5 86.7(3) . . ?
C7 C6 H6A 114.2 . . ?
C7 C6 H6B 114.2 . . ?
C3 C7 H7 116.6 . . ?
C6 C7 C3 87.5(3) . . ?
C6 C7 H7 116.6 . . ?
C9 C7 C3 108.8(3) . . ?
C9 C7 C6 106.7(3) . . ?
C9 C7 H7 116.6 . . ?
N1 C8 H8A 119.9 . . ?
N1 C8 C9 120.1(3) . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C7 124.0(3) . . ?
C8 C9 C10 118.2(3) . . ?
C10 C9 C7 117.8(3) . . ?
C9 C10 C4 117.4(3) . . ?
C11 C10 C4 123.0(3) . . ?
C11 C10 C9 119.6(3) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
N1 C12 C11 118.2(3) . . ?
N1 C12 C13 116.9(3) . . ?
C11 C12 C13 124.9(3) . . ?
N2 C13 C12 114.7(3) . . ?
N2 C13 C14 124.2(3) . . ?
C14 C13 C12 121.0(3) . . ?
C13 C14 H14 121.6 . . ?
C15 C14 C13 116.9(3) . . ?
C15 C14 H14 121.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
N2 C17 C16 120.6(3) . . ?
N2 C17 C18 117.2(3) . . ?
C16 C17 C18 122.2(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 C23 118.6(3) . . ?
C23 C18 C17 120.4(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C24 120.3(4) . . ?
C23 C22 C21 118.3(4) . . ?
C23 C22 C24 121.4(3) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C22 119.8(3) . . ?
C29 C24 C22 121.5(3) . . ?
C29 C24 C25 118.6(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.1(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 118.1(3) . . ?
C27 C28 C30 121.4(3) . . ?
C29 C28 C30 120.4(3) . . ?
C24 C29 C28 121.1(3) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C28 120.9(4) . . ?
C35 C30 C28 120.7(3) . . ?
C35 C30 C31 118.4(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C36 120.7(3) . . ?
C35 C34 C33 117.5(4) . . ?
C35 C34 C36 121.7(3) . . ?
C30 C35 C34 122.4(3) . . ?
C30 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C34 120.2(3) . . ?
C41 C36 C34 121.2(3) . . ?
C41 C36 C37 118.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C42 120.8(4) . . ?
C41 C40 C39 118.3(3) . . ?
C41 C40 C42 120.9(3) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 C36 121.6(3) . . ?
C40 C41 H41 119.2 . . ?
N3 C42 C40 116.3(3) . . ?
N3 C42 C43 120.4(3) . . ?
C43 C42 C40 123.3(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(4) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 118.0(4) . . ?
C46 C45 H45 121.0 . . ?
N3 C46 C45 123.6(3) . . ?
N3 C46 C47 115.3(3) . . ?
C45 C46 C47 121.2(3) . . ?
N4 C47 C46 117.1(3) . . ?
N4 C47 C48 119.0(3) . . ?
C48 C47 C46 123.9(4) . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 119.3(4) . . ?
C48 C49 C52 122.6(4) . . ?
C50 C49 C52 118.1(3) . . ?
C49 C50 C55 117.2(3) . . ?
C51 C50 C49 119.1(3) . . ?
C51 C50 C55 123.7(4) . . ?
N4 C51 C50 120.1(4) . . ?
N4 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C49 C52 H52A 109.6 . . ?
C49 C52 H52B 109.6 . . ?
C49 C52 C53 110.3(4) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C52 C53 H53 115.4 . . ?
C52 C53 C54 109.0(4) . . ?
C52 C53 C56 110.9(4) . . ?
C54 C53 H53 115.4 . . ?
C56 C53 H53 115.4 . . ?
C56 C53 C54 87.4(4) . . ?
C53 C54 H54A 114.3 . . ?
C53 C54 H54B 114.3 . . ?
H54A C54 H54B 111.4 . . ?
C55 C54 C53 86.1(4) . . ?
C55 C54 H54A 114.3 . . ?
C55 C54 H54B 114.3 . . ?
C50 C55 C54 106.2(4) . . ?
C50 C55 H55 116.9 . . ?
C50 C55 C56 108.8(3) . . ?
C54 C55 H55 116.9 . . ?
C54 C55 C56 87.2(4) . . ?
C56 C55 H55 116.9 . . ?
C53 C56 C55 86.3(4) . . ?
C57 C56 C53 119.5(4) . . ?
C57 C56 C55 117.9(3) . . ?
C57 C56 C58 108.4(4) . . ?
C58 C56 C53 112.3(4) . . ?
C58 C56 C55 111.0(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C59 H59A 109.5 . . ?
C61 C59 H59B 109.5 . . ?
C61 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C59 C61 C60 108.6(3) . . ?
C59 C61 C63 119.4(3) . . ?
C59 C61 C65 119.0(3) . . ?
C60 C61 C63 111.0(3) . . ?
C60 C61 C65 112.4(3) . . ?
C63 C61 C65 84.7(3) . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C68 C62 H62A 109.6 . . ?
C68 C62 H62B 109.6 . . ?
C68 C62 C63 110.5(3) . . ?
C61 C63 H63 115.1 . . ?
C62 C63 C61 111.0(3) . . ?
C62 C63 H63 115.1 . . ?
C62 C63 C64 109.2(3) . . ?
C64 C63 C61 88.2(3) . . ?
C64 C63 H63 115.1 . . ?
C63 C64 H64A 114.2 . . ?
C63 C64 H64B 114.2 . . ?
C63 C64 C65 86.5(3) . . ?
H64A C64 H64B 111.4 . . ?
C65 C64 H64A 114.2 . . ?
C65 C64 H64B 114.2 . . ?
C61 C65 H65 116.6 . . ?
C64 C65 C61 87.2(3) . . ?
C64 C65 H65 116.6 . . ?
C67 C65 C61 108.9(3) . . ?
C67 C65 C64 106.9(3) . . ?
C67 C65 H65 116.6 . . ?
N5 C66 H66 120.0 . . ?
N5 C66 C67 120.0(3) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C65 124.8(3) . . ?
C66 C67 C68 118.1(3) . . ?
C68 C67 C65 117.1(3) . . ?
C67 C68 C62 117.9(3) . . ?
C69 C68 C62 121.7(3) . . ?
C69 C68 C67 120.4(3) . . ?
C68 C69 H69 120.1 . . ?
C68 C69 C70 119.9(3) . . ?
C70 C69 H69 120.1 . . ?
N5 C70 C69 118.5(3) . . ?
N5 C70 C71 118.0(3) . . ?
C69 C70 C71 123.5(3) . . ?
N6 C71 C70 115.9(3) . . ?
N6 C71 C72 124.0(3) . . ?
C72 C71 C70 120.1(3) . . ?
C71 C72 H72 121.3 . . ?
C73 C72 C71 117.3(3) . . ?
C73 C72 H72 121.3 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0(3) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.4 . . ?
C73 C74 C75 119.2(3) . . ?
C75 C74 H74 120.4 . . ?
N6 C75 C74 121.4(3) . . ?
N6 C75 C76 117.1(3) . . ?
C74 C75 C76 121.5(3) . . ?
C77 C76 C75 121.1(3) . . ?
C77 C76 C81 118.7(3) . . ?
C81 C76 C75 120.2(3) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.3(4) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 119.5 . . ?
C79 C78 C77 120.9(3) . . ?
C79 C78 H78 119.5 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.3(3) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 C81 118.7(4) . . ?
C79 C80 C82 119.8(3) . . ?
C81 C80 C82 121.6(3) . . ?
C76 C81 C80 121.1(3) . . ?
C76 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C83 C82 C80 120.6(3) . . ?
C83 C82 C87 118.2(3) . . ?
C87 C82 C80 121.1(3) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 C82 120.9(3) . . ?
C84 C83 H83 119.6 . . ?
C83 C84 H84 119.7 . . ?
C83 C84 C85 120.7(3) . . ?
C85 C84 H84 119.7 . . ?
C84 C85 H85 120.3 . . ?
C84 C85 C86 119.3(4) . . ?
C86 C85 H85 120.3 . . ?
C85 C86 C88 119.9(3) . . ?
C87 C86 C85 119.2(3) . . ?
C87 C86 C88 120.9(3) . . ?
C82 C87 H87 119.2 . . ?
C86 C87 C82 121.7(3) . . ?
C86 C87 H87 119.2 . . ?
C89 C88 C86 120.7(3) . . ?
C89 C88 C93 119.5(3) . . ?
C93 C88 C86 119.8(3) . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0(3) . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.6(3) . . ?
C91 C90 H90 119.7 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0(3) . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C94 119.4(3) . . ?
C93 C92 C91 118.6(3) . . ?
C93 C92 C94 122.0(3) . . ?
C88 C93 H93 119.4 . . ?
C92 C93 C88 121.3(3) . . ?
C92 C93 H93 119.4 . . ?
C95 C94 C92 120.7(3) . . ?
C95 C94 C99 118.1(3) . . ?
C99 C94 C92 121.1(3) . . ?
C94 C95 H95 119.4 . . ?
C96 C95 C94 121.1(3) . . ?
C96 C95 H95 119.4 . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 119.9(3) . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 119.7 . . ?
C96 C97 C98 120.7(3) . . ?
C98 C97 H97 119.7 . . ?
C97 C98 C100 120.1(3) . . ?
C99 C98 C97 118.8(3) . . ?
C99 C98 C100 121.1(3) . . ?
C94 C99 H99 119.4 . . ?
C98 C99 C94 121.3(3) . . ?
C98 C99 H99 119.4 . . ?
N7 C100 C98 117.0(3) . . ?
N7 C100 C101 121.4(3) . . ?
C101 C100 C98 121.6(3) . . ?
C100 C101 H101 120.5 . . ?
C102 C101 C100 119.1(3) . . ?
C102 C101 H101 120.5 . . ?
C101 C102 H102 120.2 . . ?
C103 C102 C101 119.5(3) . . ?
C103 C102 H102 120.2 . . ?
C102 C103 H103 121.0 . . ?
C102 C103 C104 118.0(3) . . ?
C104 C103 H103 121.0 . . ?
N7 C104 C103 123.1(3) . . ?
N7 C104 C105 116.3(3) . . ?
C103 C104 C105 120.5(3) . . ?
N8 C105 C104 116.3(3) . . ?
N8 C105 C106 118.2(3) . . ?
C106 C105 C104 125.5(3) . . ?
C105 C106 H106 119.7 . . ?
C105 C106 C107 120.5(3) . . ?
C107 C106 H106 119.7 . . ?
C106 C107 C108 119.2(3) . . ?
C106 C107 C110 123.0(3) . . ?
C108 C107 C110 117.8(3) . . ?
C107 C108 C113 117.7(3) . . ?
C109 C108 C107 118.2(3) . . ?
C109 C108 C113 124.1(3) . . ?
N8 C109 C108 120.5(3) . . ?
N8 C109 H109 119.8 . . ?
C108 C109 H109 119.8 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
C107 C110 C111 110.8(3) . . ?
H11A C110 H11B 108.1 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
C110 C111 H111 115.5 . . ?
C110 C111 C112 107.8(3) . . ?
C110 C111 C114 112.0(3) . . ?
C112 C111 H111 115.5 . . ?
C112 C111 C114 86.8(3) . . ?
C114 C111 H111 115.5 . . ?
C111 C112 H11C 114.2 . . ?
C111 C112 H11D 114.2 . . ?
H11C C112 H11D 111.4 . . ?
C113 C112 C111 86.7(3) . . ?
C113 C112 H11C 114.2 . . ?
C113 C112 H11D 114.2 . . ?
C108 C113 C112 106.1(3) . . ?
C108 C113 H113 116.9 . . ?
C108 C113 C114 109.0(3) . . ?
C112 C113 H113 116.9 . . ?
C112 C113 C114 86.9(3) . . ?
C114 C113 H113 116.9 . . ?
C113 C114 C111 85.9(3) . . ?
C115 C114 C111 111.1(3) . . ?
C115 C114 C113 111.6(3) . . ?
C116 C114 C111 119.8(3) . . ?
C116 C114 C113 117.8(3) . . ?
C116 C114 C115 109.0(3) . . ?
C114 C115 H11E 109.5 . . ?
C114 C115 H11F 109.5 . . ?
C114 C115 H11G 109.5 . . ?
H11E C115 H11F 109.5 . . ?
H11E C115 H11G 109.5 . . ?
H11F C115 H11G 109.5 . . ?
C114 C116 H11H 109.5 . . ?
C114 C116 H11I 109.5 . . ?
C114 C116 H11J 109.5 . . ?
H11H C116 H11I 109.5 . . ?
H11H C116 H11J 109.5 . . ?
H11I C116 H11J 109.5 . . ?
O1 C117 H11N 109.5 . . ?
O1 C117 H11O 109.5 . . ?
O1 C117 H11P 109.5 . . ?
H11N C117 H11O 109.5 . . ?
H11N C117 H11P 109.5 . . ?
H11O C117 H11P 109.5 . . ?
O2 C118 H11K 109.5 . . ?
O2 C118 H11L 109.5 . . ?
O2 C118 H11M 109.5 . . ?
H11K C118 H11L 109.5 . . ?
H11K C118 H11M 109.5 . . ?
H11L C118 H11M 109.5 . . ?

_database_code_depnum_ccdc_archive 'CCDC 983708'
