# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2016

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

data_KL-Fe1
_database_code_depnum_ccdc_archive 'CCDC 1452392'
_audit_update_record             
;
2016-02-09 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;


_audit_creation_date             2013-09-04
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2013.08.21 svn.r2771 for OlexSys, GUI svn.r4586)
;
_shelxl_version_number           2013-4
# start Validation Reply Form

_vrf_PLAT220_KL-Fe1              
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.5 Ratio
RESPONSE: This methyl carbon is on a t-butyl group, modelling disorder
with partially occupant carbons caused degeneration into disks when made anisotropic. 
;
_vrf_PLAT222_KL-Fe1              
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.7 Ratio
RESPONSE: This hydrogen is on a t-butyl group, modelling disorder
with partially occupant carbons caused degeneration into disks when made anisotropic. 
;
_vrf_PLAT242_KL-Fe1              
;
PROBLEM: Check Low Ueq as Compared to Neighbors for C7, C11
RESPONSE: C7 and C11 are correctly assigned t-butyl carbons.
;
_vrf_PLAT244_KL-Fe1              
;
PROBLEM: Low Solvent Ueq as Compared to Neighbors of C36
RESPONSE: C36 is the carbonyl carbon in a molecule of acetone. It
is correctly assigned. 
;
_vrf_PLAT213_KL-Fe1              
;
PROBLEM: Atom C13 has ADP max/min Ratio ..... 3.1 prola
RESPONSE: This carbon atom is on a t-butyl group, modelling disorder
with partially occupant carbons caused degeneration into disks when made anisotropic. 
;
_vrf_PLAT910_KL-Fe1              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 3
RESPONSE: Crystal diffracted very strongly, there were overloaded
peaks.
;
_vrf_PLAT911_KL-Fe1              
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 10 
RESPONSE: Crystal diffracted very strongly, there were overloaded
peaks.
;
_vrf_PLAT913_KL-Fe1              
;
PROBLEM: Missing # of Very Strong Reflections in FCF .... 3
RESPONSE: Crystal diffracted very strongly, there were overloaded
peaks.
;
_vrf_PLAT128_KL-Fe1              
;
PROBLEM: Note: Alternate Setting of Space-group P21/c . P21/n
RESPONSE: P21/n setting gave a more acute beta angle
;

# end Validation Reply Form





_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H54 Cl Fe N2 O2, C3 H6 O'
_chemical_formula_sum            'C38 H60 Cl Fe N2 O3'
_chemical_formula_weight         684.18
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.492(3)
_cell_length_b                   9.7027(19)
_cell_length_c                   31.799(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.843(3)
_cell_angle_gamma                90
_cell_volume                     3840.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    138
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.0
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   d*trek
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            34918
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.104
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      138
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
;
Rigaku Saturn70 (2x2 bin mode)
;
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -70.0000 - 110.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.1812
	          2theta: 20.1198
scan:
	Number of images: 300
	           Slice: -70.0000 - 80.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 90.0000
	             XTD: 50.1812
	          2theta: 20.1198
scan:
	Number of images: 264
	           Slice: -70.0000 - 62.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 50.1812
	          2theta: 20.1198

;
_reflns_number_gt                8051
_reflns_number_total             8486
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_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  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+2.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1039
_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.
All hydrogens were introduced in calculated positions and refined on a
riding model
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C23(H23), C25(H25)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.92710(2) 0.48232(2) 0.19310(2) 0.01899(7) Uani 1 1 d . . . . .
Cl1 Cl 0.76587(4) 0.41689(5) 0.16306(2) 0.03680(11) Uani 1 1 d . . . . .
O1 O 1.03977(10) 0.40041(11) 0.16705(3) 0.0266(2) Uani 1 1 d . . . . .
O2 O 0.95465(9) 0.39926(11) 0.24610(3) 0.0247(2) Uani 1 1 d . . . . .
O3 O 1.0061(2) -0.0495(2) 0.06124(8) 0.0856(7) Uani 1 1 d . . . . .
N1 N 0.95105(10) 0.66045(13) 0.15285(4) 0.0210(3) Uani 1 1 d . . . . .
N2 N 0.87661(10) 0.66294(13) 0.22637(4) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.93397(12) 0.42376(15) 0.28619(5) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.97702(12) 0.33777(16) 0.31958(5) 0.0225(3) Uani 1 1 d . . . . .
C3 C 0.95328(13) 0.37142(17) 0.36054(5) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.9812 0.3156 0.3826 0.030 Uiso 1 1 calc R U . . .
C4 C 0.89029(14) 0.48357(17) 0.37037(5) 0.0265(3) Uani 1 1 d . . . . .
C5 C 0.84836(13) 0.56457(16) 0.33702(5) 0.0257(3) Uani 1 1 d . . . . .
H5 H 0.8059 0.6401 0.3425 0.031 Uiso 1 1 calc R U . . .
C6 C 0.86832(12) 0.53546(16) 0.29547(5) 0.0223(3) Uani 1 1 d . . . . .
C7 C 1.04967(14) 0.21455(17) 0.31224(5) 0.0269(3) Uani 1 1 d . . . . .
C8 C 0.99909(19) 0.1189(2) 0.27828(7) 0.0478(5) Uani 1 1 d . . . . .
H8A H 0.9361 0.0769 0.2880 0.072 Uiso 1 1 calc R U . . .
H8B H 1.0497 0.0487 0.2723 0.072 Uiso 1 1 calc R U . . .
H8C H 0.9795 0.1709 0.2531 0.072 Uiso 1 1 calc R U . . .
C9 C 1.15614(17) 0.2703(3) 0.29851(10) 0.0599(7) Uani 1 1 d . . . . .
H9A H 1.1423 0.3269 0.2739 0.090 Uiso 1 1 calc R U . . .
H9B H 1.2015 0.1946 0.2921 0.090 Uiso 1 1 calc R U . . .
H9C H 1.1912 0.3241 0.3209 0.090 Uiso 1 1 calc R U . . .
C10 C 1.0767(3) 0.1295(3) 0.35196(7) 0.0675(9) Uani 1 1 d . . . . .
H10A H 1.1096 0.1877 0.3738 0.101 Uiso 1 1 calc R U . . .
H10B H 1.1256 0.0571 0.3460 0.101 Uiso 1 1 calc R U . . .
H10C H 1.0121 0.0902 0.3611 0.101 Uiso 1 1 calc R U . . .
C11 C 0.87438(16) 0.51887(19) 0.41655(5) 0.0320(4) Uani 1 1 d . . . . .
C12 C 0.8594(3) 0.3891(3) 0.44251(7) 0.0726(9) Uani 1 1 d . . . . .
H12A H 0.7999 0.3370 0.4298 0.109 Uiso 1 1 calc R U . . .
H12B H 0.8456 0.4145 0.4707 0.109 Uiso 1 1 calc R U . . .
H12C H 0.9235 0.3341 0.4433 0.109 Uiso 1 1 calc R U . . .
C13 C 0.9713(2) 0.5962(4) 0.43517(8) 0.0931(14) Uani 1 1 d . . . . .
H13A H 1.0344 0.5410 0.4330 0.140 Uiso 1 1 calc R U . . .
H13B H 0.9632 0.6160 0.4643 0.140 Uiso 1 1 calc R U . . .
H13C H 0.9781 0.6809 0.4200 0.140 Uiso 1 1 calc R U . . .
C14 C 0.7745(2) 0.6046(3) 0.42036(7) 0.0682(8) Uani 1 1 d . . . . .
H14A H 0.7824 0.6920 0.4068 0.102 Uiso 1 1 calc R U . . .
H14B H 0.7646 0.6190 0.4496 0.102 Uiso 1 1 calc R U . . .
H14C H 0.7133 0.5573 0.4070 0.102 Uiso 1 1 calc R U . . .
C15 C 0.81000(13) 0.61890(17) 0.26076(5) 0.0254(3) Uani 1 1 d . . . . .
H15A H 0.7500 0.5650 0.2484 0.030 Uiso 1 1 calc R U . . .
H15B H 0.7807 0.7005 0.2732 0.030 Uiso 1 1 calc R U . . .
C16 C 0.80983(13) 0.75031(18) 0.19620(5) 0.0285(3) Uani 1 1 d . . . . .
H16A H 0.8100 0.8444 0.2065 0.034 Uiso 1 1 calc R U . . .
H16B H 0.7363 0.7172 0.1940 0.034 Uiso 1 1 calc R U . . .
C17 C 0.85346(13) 0.74735(17) 0.15212(5) 0.0272(3) Uani 1 1 d . . . . .
H17A H 0.7988 0.7110 0.1316 0.033 Uiso 1 1 calc R U . . .
H17B H 0.8705 0.8404 0.1437 0.033 Uiso 1 1 calc R U . . .
C18 C 1.04783(13) 0.73718(16) 0.17030(5) 0.0249(3) Uani 1 1 d . . . . .
H18A H 1.0703 0.8000 0.1490 0.030 Uiso 1 1 calc R U . . .
H18B H 1.1059 0.6724 0.1771 0.030 Uiso 1 1 calc R U . . .
C19 C 1.02738(14) 0.81869(17) 0.20981(5) 0.0278(3) Uani 1 1 d . . . . .
H19A H 0.9821 0.8969 0.2015 0.033 Uiso 1 1 calc R U . . .
H19B H 1.0954 0.8546 0.2221 0.033 Uiso 1 1 calc R U . . .
C20 C 0.97459(13) 0.73794(16) 0.24365(5) 0.0255(3) Uani 1 1 d . . . . .
H20A H 1.0258 0.6722 0.2566 0.031 Uiso 1 1 calc R U . . .
H20B H 0.9554 0.8011 0.2654 0.031 Uiso 1 1 calc R U . . .
C21 C 0.96459(13) 0.61112(17) 0.10918(5) 0.0253(3) Uani 1 1 d . . . . .
H21A H 0.9647 0.6903 0.0906 0.030 Uiso 1 1 calc R U . . .
H21B H 0.9032 0.5545 0.0998 0.030 Uiso 1 1 calc R U . . .
C22 C 1.06527(13) 0.52932(16) 0.10490(5) 0.0241(3) Uani 1 1 d . . . . .
C23 C 1.12422(14) 0.55397(17) 0.07042(5) 0.0265(3) Uani 1 1 d . . . . .
H23 H 1.1028 0.6246 0.0518 0.032 Uiso 1 1 calc R U . . .
C24 C 1.21432(14) 0.47610(17) 0.06295(5) 0.0261(3) Uani 1 1 d . . . . .
C25 C 1.24475(13) 0.37356(17) 0.09238(5) 0.0262(3) Uani 1 1 d . . . . .
H25 H 1.3053 0.3213 0.0881 0.031 Uiso 1 1 calc R U . . .
C26 C 1.18985(13) 0.34471(16) 0.12783(5) 0.0246(3) Uani 1 1 d . . . . .
C27 C 1.09671(13) 0.42374(16) 0.13387(5) 0.0229(3) Uani 1 1 d . . . . .
C28 C 1.27585(15) 0.50394(19) 0.02396(5) 0.0309(4) Uani 1 1 d . . . . .
C29 C 1.20198(19) 0.4775(3) -0.01584(6) 0.0504(6) Uani 1 1 d . . . . .
H29A H 1.1800 0.3826 -0.0166 0.076 Uiso 1 1 calc R U . . .
H29B H 1.2396 0.4975 -0.0402 0.076 Uiso 1 1 calc R U . . .
H29C H 1.1398 0.5356 -0.0158 0.076 Uiso 1 1 calc R U . . .
C30 C 1.3148(2) 0.6535(2) 0.02447(7) 0.0498(5) Uani 1 1 d . . . . .
H30A H 1.2541 0.7144 0.0242 0.075 Uiso 1 1 calc R U . . .
H30B H 1.3529 0.6705 0.0000 0.075 Uiso 1 1 calc R U . . .
H30C H 1.3617 0.6695 0.0495 0.075 Uiso 1 1 calc R U . . .
C31 C 1.37489(17) 0.4109(2) 0.02254(7) 0.0446(5) Uani 1 1 d . . . . .
H31A H 1.4235 0.4276 0.0470 0.067 Uiso 1 1 calc R U . . .
H31B H 1.4102 0.4309 -0.0024 0.067 Uiso 1 1 calc R U . . .
H31C H 1.3529 0.3161 0.0221 0.067 Uiso 1 1 calc R U . . .
C32 C 1.23048(14) 0.23367(17) 0.15978(5) 0.0291(3) Uani 1 1 d . . . . .
C33 C 1.14394(17) 0.12445(19) 0.16463(7) 0.0410(4) Uani 1 1 d . . . . .
H33A H 1.0801 0.1680 0.1730 0.061 Uiso 1 1 calc R U . . .
H33B H 1.1695 0.0588 0.1857 0.061 Uiso 1 1 calc R U . . .
H33C H 1.1279 0.0780 0.1382 0.061 Uiso 1 1 calc R U . . .
C34 C 1.26104(19) 0.3036(2) 0.20211(6) 0.0449(5) Uani 1 1 d . . . . .
H34A H 1.3204 0.3648 0.1994 0.067 Uiso 1 1 calc R U . . .
H34B H 1.2811 0.2349 0.2230 0.067 Uiso 1 1 calc R U . . .
H34C H 1.2008 0.3551 0.2105 0.067 Uiso 1 1 calc R U . . .
C35 C 1.33137(17) 0.1595(2) 0.14722(7) 0.0439(5) Uani 1 1 d . . . . .
H35A H 1.3153 0.1127 0.1209 0.066 Uiso 1 1 calc R U . . .
H35B H 1.3546 0.0938 0.1686 0.066 Uiso 1 1 calc R U . . .
H35C H 1.3874 0.2257 0.1443 0.066 Uiso 1 1 calc R U . . .
C36 C 1.0521(2) 0.0506(3) 0.04834(8) 0.0547(6) Uani 1 1 d . . . . .
C37 C 0.99925(19) 0.1876(3) 0.04377(9) 0.0569(6) Uani 1 1 d . . . . .
H37A H 0.9979 0.2172 0.0149 0.085 Uiso 1 1 calc R U . . .
H37B H 1.0386 0.2531 0.0616 0.085 Uiso 1 1 calc R U . . .
H37C H 0.9271 0.1809 0.0518 0.085 Uiso 1 1 calc R U . . .
C38 C 1.1631(2) 0.0418(3) 0.03524(11) 0.0771(9) Uani 1 1 d . . . . .
H38A H 1.1926 -0.0473 0.0424 0.116 Uiso 1 1 calc R U . . .
H38B H 1.2067 0.1118 0.0495 0.116 Uiso 1 1 calc R U . . .
H38C H 1.1619 0.0552 0.0053 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.2466(6) . ?
Fe1 O1 1.8696(12) . ?
Fe1 O2 1.8734(11) . ?
Fe1 N1 2.1864(13) . ?
Fe1 N2 2.1681(13) . ?
O1 C27 1.3407(18) . ?
O2 C1 1.3431(18) . ?
O3 C36 1.217(3) . ?
N1 C17 1.4809(19) . ?
N1 C18 1.4869(19) . ?
N1 C21 1.4917(19) . ?
N2 C15 1.4916(19) . ?
N2 C16 1.4830(19) . ?
N2 C20 1.489(2) . ?
C1 C2 1.420(2) . ?
C1 C6 1.406(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.531(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.387(2) . ?
C4 C11 1.537(2) . ?
C5 C6 1.394(2) . ?
C6 C15 1.506(2) . ?
C7 C8 1.520(2) . ?
C7 C9 1.533(3) . ?
C7 C10 1.522(2) . ?
C11 C12 1.526(3) . ?
C11 C13 1.502(3) . ?
C11 C14 1.513(3) . ?
C16 C17 1.547(2) . ?
C18 C19 1.524(2) . ?
C19 C20 1.525(2) . ?
C21 C22 1.503(2) . ?
C22 C23 1.392(2) . ?
C22 C27 1.411(2) . ?
C23 C24 1.393(2) . ?
C24 C25 1.396(2) . ?
C24 C28 1.537(2) . ?
C25 C26 1.396(2) . ?
C26 C27 1.420(2) . ?
C26 C32 1.538(2) . ?
C28 C29 1.524(3) . ?
C28 C30 1.530(3) . ?
C28 C31 1.535(3) . ?
C32 C33 1.531(3) . ?
C32 C34 1.527(3) . ?
C32 C35 1.533(2) . ?
C36 C37 1.485(4) . ?
C36 C38 1.485(4) . ?

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
O1 Fe1 Cl1 111.90(4) . . ?
O1 Fe1 O2 97.34(5) . . ?
O1 Fe1 N1 86.06(5) . . ?
O1 Fe1 N2 145.15(5) . . ?
O2 Fe1 Cl1 110.54(4) . . ?
O2 Fe1 N1 147.45(5) . . ?
O2 Fe1 N2 87.01(5) . . ?
N1 Fe1 Cl1 97.84(4) . . ?
N2 Fe1 Cl1 98.54(4) . . ?
N2 Fe1 N1 72.93(5) . . ?
C27 O1 Fe1 138.27(10) . . ?
C1 O2 Fe1 137.92(10) . . ?
C17 N1 Fe1 107.82(9) . . ?
C17 N1 C18 111.29(12) . . ?
C17 N1 C21 109.03(12) . . ?
C18 N1 Fe1 108.93(9) . . ?
C18 N1 C21 110.83(12) . . ?
C21 N1 Fe1 108.86(9) . . ?
C15 N2 Fe1 109.24(9) . . ?
C16 N2 Fe1 108.51(10) . . ?
C16 N2 C15 108.66(12) . . ?
C16 N2 C20 111.06(12) . . ?
C20 N2 Fe1 108.13(9) . . ?
C20 N2 C15 111.19(12) . . ?
O2 C1 C2 120.98(13) . . ?
O2 C1 C6 119.89(13) . . ?
C6 C1 C2 119.13(13) . . ?
C1 C2 C7 122.47(13) . . ?
C3 C2 C1 117.55(14) . . ?
C3 C2 C7 119.95(14) . . ?
C4 C3 C2 124.00(15) . . ?
C3 C4 C11 120.61(15) . . ?
C5 C4 C3 117.06(14) . . ?
C5 C4 C11 122.24(15) . . ?
C4 C5 C6 121.59(15) . . ?
C1 C6 C15 121.01(13) . . ?
C5 C6 C1 120.64(14) . . ?
C5 C6 C15 118.14(14) . . ?
C2 C7 C9 107.93(15) . . ?
C8 C7 C2 111.63(14) . . ?
C8 C7 C9 109.35(18) . . ?
C8 C7 C10 107.96(18) . . ?
C10 C7 C2 112.94(14) . . ?
C10 C7 C9 106.9(2) . . ?
C12 C11 C4 111.38(15) . . ?
C13 C11 C4 108.84(16) . . ?
C13 C11 C12 109.3(2) . . ?
C13 C11 C14 109.6(2) . . ?
C14 C11 C4 111.92(16) . . ?
C14 C11 C12 105.7(2) . . ?
N2 C15 C6 115.22(13) . . ?
N2 C16 C17 110.70(12) . . ?
N1 C17 C16 110.43(12) . . ?
N1 C18 C19 112.33(13) . . ?
C18 C19 C20 115.31(13) . . ?
N2 C20 C19 112.44(13) . . ?
N1 C21 C22 114.54(12) . . ?
C23 C22 C21 118.88(14) . . ?
C23 C22 C27 120.15(15) . . ?
C27 C22 C21 120.88(14) . . ?
C22 C23 C24 122.01(15) . . ?
C23 C24 C25 116.77(15) . . ?
C23 C24 C28 120.59(15) . . ?
C25 C24 C28 122.64(15) . . ?
C24 C25 C26 124.01(15) . . ?
C25 C26 C27 117.71(14) . . ?
C25 C26 C32 121.11(14) . . ?
C27 C26 C32 121.16(14) . . ?
O1 C27 C22 119.96(14) . . ?
O1 C27 C26 120.71(14) . . ?
C22 C27 C26 119.32(14) . . ?
C29 C28 C24 109.35(15) . . ?
C29 C28 C30 109.76(18) . . ?
C29 C28 C31 108.03(17) . . ?
C30 C28 C24 109.77(15) . . ?
C30 C28 C31 107.57(17) . . ?
C31 C28 C24 112.31(15) . . ?
C33 C32 C26 110.80(15) . . ?
C33 C32 C35 107.72(16) . . ?
C34 C32 C26 108.38(14) . . ?
C34 C32 C33 110.18(16) . . ?
C34 C32 C35 106.75(16) . . ?
C35 C32 C26 112.93(14) . . ?
O3 C36 C37 121.9(3) . . ?
O3 C36 C38 121.8(3) . . ?
C38 C36 C37 116.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C27 C22 -8.4(2) . . . . ?
Fe1 O1 C27 C26 170.51(12) . . . . ?
Fe1 O2 C1 C2 -175.18(11) . . . . ?
Fe1 O2 C1 C6 5.2(2) . . . . ?
Fe1 N1 C17 C16 38.42(15) . . . . ?
Fe1 N1 C18 C19 -74.32(14) . . . . ?
Fe1 N1 C21 C22 -66.61(15) . . . . ?
Fe1 N2 C15 C6 65.08(15) . . . . ?
Fe1 N2 C16 C17 -36.96(15) . . . . ?
Fe1 N2 C20 C19 76.26(14) . . . . ?
Cl1 Fe1 O1 C27 85.45(16) . . . . ?
Cl1 Fe1 O2 C1 -85.96(15) . . . . ?
O1 Fe1 O2 C1 157.31(15) . . . . ?
O2 Fe1 O1 C27 -158.89(16) . . . . ?
O2 C1 C2 C3 178.96(14) . . . . ?
O2 C1 C2 C7 0.7(2) . . . . ?
O2 C1 C6 C5 -178.28(14) . . . . ?
O2 C1 C6 C15 7.2(2) . . . . ?
N1 Fe1 O1 C27 -11.42(16) . . . . ?
N1 Fe1 O2 C1 63.12(19) . . . . ?
N1 C18 C19 C20 49.54(19) . . . . ?
N1 C21 C22 C23 -137.42(15) . . . . ?
N1 C21 C22 C27 46.2(2) . . . . ?
N2 Fe1 O1 C27 -63.56(19) . . . . ?
N2 Fe1 O2 C1 12.04(15) . . . . ?
N2 C16 C17 N1 -1.26(19) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C7 C8 -52.3(2) . . . . ?
C1 C2 C7 C9 67.9(2) . . . . ?
C1 C2 C7 C10 -174.22(19) . . . . ?
C1 C6 C15 N2 -47.5(2) . . . . ?
C2 C1 C6 C5 2.1(2) . . . . ?
C2 C1 C6 C15 -172.47(14) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C11 -175.87(16) . . . . ?
C3 C2 C7 C8 129.46(18) . . . . ?
C3 C2 C7 C9 -110.34(19) . . . . ?
C3 C2 C7 C10 7.6(3) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C3 C4 C11 C12 -40.3(3) . . . . ?
C3 C4 C11 C13 80.3(3) . . . . ?
C3 C4 C11 C14 -158.4(2) . . . . ?
C4 C5 C6 C1 -1.3(2) . . . . ?
C4 C5 C6 C15 173.37(15) . . . . ?
C5 C4 C11 C12 143.3(2) . . . . ?
C5 C4 C11 C13 -96.2(3) . . . . ?
C5 C4 C11 C14 25.2(3) . . . . ?
C5 C6 C15 N2 137.85(15) . . . . ?
C6 C1 C2 C3 -1.4(2) . . . . ?
C6 C1 C2 C7 -179.67(14) . . . . ?
C7 C2 C3 C4 178.31(16) . . . . ?
C11 C4 C5 C6 176.47(16) . . . . ?
C15 N2 C16 C17 -155.63(14) . . . . ?
C15 N2 C20 C19 -163.82(13) . . . . ?
C16 N2 C15 C6 -176.71(13) . . . . ?
C16 N2 C20 C19 -42.69(17) . . . . ?
C17 N1 C18 C19 44.42(17) . . . . ?
C17 N1 C21 C22 176.00(13) . . . . ?
C18 N1 C17 C16 -80.99(16) . . . . ?
C18 N1 C21 C22 53.17(17) . . . . ?
C18 C19 C20 N2 -50.52(19) . . . . ?
C20 N2 C15 C6 -54.18(17) . . . . ?
C20 N2 C16 C17 81.76(16) . . . . ?
C21 N1 C17 C16 156.46(14) . . . . ?
C21 N1 C18 C19 165.94(13) . . . . ?
C21 C22 C23 C24 -175.76(15) . . . . ?
C21 C22 C27 O1 -3.7(2) . . . . ?
C21 C22 C27 C26 177.36(14) . . . . ?
C22 C23 C24 C25 -1.6(2) . . . . ?
C22 C23 C24 C28 178.50(15) . . . . ?
C23 C22 C27 O1 179.95(14) . . . . ?
C23 C22 C27 C26 1.0(2) . . . . ?
C23 C24 C25 C26 0.8(2) . . . . ?
C23 C24 C28 C29 -62.4(2) . . . . ?
C23 C24 C28 C30 58.1(2) . . . . ?
C23 C24 C28 C31 177.74(17) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C24 C25 C26 C32 -177.73(16) . . . . ?
C25 C24 C28 C29 117.7(2) . . . . ?
C25 C24 C28 C30 -121.83(19) . . . . ?
C25 C24 C28 C31 -2.2(2) . . . . ?
C25 C26 C27 O1 179.39(14) . . . . ?
C25 C26 C27 C22 -1.7(2) . . . . ?
C25 C26 C32 C33 -122.99(17) . . . . ?
C25 C26 C32 C34 116.01(18) . . . . ?
C25 C26 C32 C35 -2.0(2) . . . . ?
C27 C22 C23 C24 0.7(2) . . . . ?
C27 C26 C32 C33 58.6(2) . . . . ?
C27 C26 C32 C34 -62.4(2) . . . . ?
C27 C26 C32 C35 179.50(17) . . . . ?
C28 C24 C25 C26 -179.23(16) . . . . ?
C32 C26 C27 O1 -2.1(2) . . . . ?
C32 C26 C27 C22 176.83(15) . . . . ?

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1452393'
_audit_update_record             
;
2016-02-09 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_audit_creation_date             2014-08-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4866)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H42 Cl Fe N2 O2, C1.5 H3 O0.5'
_chemical_formula_sum            'C30.50 H45 Cl Fe N2 O2.50'
_chemical_formula_weight         570.98
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.898(9)
_cell_length_b                   9.683(3)
_cell_length_c                   23.472(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.032(4)
_cell_angle_gamma                90
_cell_volume                     5957(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10137
_cell_measurement_temperature    168
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      1.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   
'Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2440
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27235
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.731
_diffrn_ambient_temperature      168
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -70.0000 - 110.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 30.0000
	             Phi: 180.0000
	             XTD: 50.2522
	          2theta: 20.1358
scan:
	Number of images: 300
	           Slice: -70.0000 - 80.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.2522
	          2theta: 20.1358
scan:
	Number of images: 270
	           Slice: -36.0000 - 99.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 50.2522
	          2theta: 20.1358
;
_diffrn_measurement_device       
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn70 (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.002474
_diffrn_orient_matrix_UB_12      0.037881
_diffrn_orient_matrix_UB_13      -0.003812
_diffrn_orient_matrix_UB_21      -0.102656
_diffrn_orient_matrix_UB_22      -0.005730
_diffrn_orient_matrix_UB_23      0.009693
_diffrn_orient_matrix_UB_31      0.002727
_diffrn_orient_matrix_UB_32      0.019914
_diffrn_orient_matrix_UB_33      0.040650
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6190
_reflns_number_total             6525
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+5.5413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          
;
 There is half an acetone molecule on a special position
in the asymmetric unit
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C20(H20), C22(H22)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67282(2) 0.73251(2) 0.31317(2) 0.02315(8) Uani 1 1 d . . . . .
Cl1 Cl 0.64539(2) 0.81029(5) 0.21708(2) 0.03816(11) Uani 1 1 d . . . . .
O1 O 0.63341(4) 0.81343(12) 0.35514(5) 0.0284(2) Uani 1 1 d . . . . .
O2 O 0.73600(4) 0.81060(12) 0.35694(5) 0.0286(2) Uani 1 1 d . . . . .
N1 N 0.62480(5) 0.54931(14) 0.30126(5) 0.0247(3) Uani 1 1 d . . . . .
N2 N 0.71628(5) 0.55703(14) 0.29753(6) 0.0259(3) Uani 1 1 d . . . . .
C1 C 0.46632(8) 0.6453(2) 0.42542(10) 0.0464(5) Uani 1 1 d . . . . .
H1A H 0.4775 0.6396 0.4689 0.070 Uiso 1 1 calc GR . . . .
H1B H 0.4545 0.5563 0.4083 0.070 Uiso 1 1 calc GR . . . .
H1C H 0.4391 0.7111 0.4113 0.070 Uiso 1 1 calc GR . . . .
C2 C 0.51045(6) 0.69057(19) 0.40614(8) 0.0329(4) Uani 1 1 d . . . . .
C3 C 0.52337(6) 0.61918(18) 0.36224(7) 0.0302(3) Uani 1 1 d . . . . .
H3 H 0.5051 0.5404 0.3449 0.036 Uiso 1 1 calc R . . . .
C4 C 0.56313(6) 0.66326(16) 0.34359(7) 0.0263(3) Uani 1 1 d . . . . .
C5 C 0.59306(6) 0.77846(16) 0.37133(7) 0.0247(3) Uani 1 1 d . . . . .
C6 C 0.57972(6) 0.85613(16) 0.41518(7) 0.0265(3) Uani 1 1 d . . . . .
C7 C 0.53848(6) 0.80823(19) 0.43075(8) 0.0315(3) Uani 1 1 d . . . . .
H7 H 0.5293 0.8581 0.4593 0.038 Uiso 1 1 calc R . . . .
C8 C 0.60780(6) 0.98905(17) 0.44395(7) 0.0285(3) Uani 1 1 d . . . . .
C9 C 0.66333(7) 0.9566(2) 0.48030(10) 0.0482(5) Uani 1 1 d . . . . .
H9A H 0.6648 0.8940 0.5126 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.6809 1.0404 0.4970 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.6792 0.9148 0.4542 0.072 Uiso 1 1 calc GR . . . .
C10 C 0.58465(8) 1.0555(2) 0.48799(10) 0.0482(5) Uani 1 1 d . . . . .
H10A H 0.5496 1.0783 0.4666 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.6032 1.1380 0.5048 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.5867 0.9918 0.5201 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.60516(10) 1.0945(2) 0.39497(10) 0.0528(5) Uani 1 1 d . . . . .
H11A H 0.6207 1.0569 0.3677 0.079 Uiso 1 1 calc GR . . . .
H11B H 0.6229 1.1768 0.4134 0.079 Uiso 1 1 calc GR . . . .
H11C H 0.5701 1.1163 0.3729 0.079 Uiso 1 1 calc GR . . . .
C12 C 0.57130(6) 0.59313(17) 0.29047(7) 0.0283(3) Uani 1 1 d . . . . .
H12A H 0.5494 0.5124 0.2797 0.034 Uiso 1 1 calc R . . . .
H12B H 0.5608 0.6556 0.2561 0.034 Uiso 1 1 calc R . . . .
C13 C 0.62730(6) 0.47420(18) 0.24726(7) 0.0318(3) Uani 1 1 d . . . . .
H13A H 0.6041 0.5165 0.2108 0.038 Uiso 1 1 calc R . . . .
H13B H 0.6168 0.3791 0.2486 0.038 Uiso 1 1 calc R . . . .
C14 C 0.68211(7) 0.47759(19) 0.24547(8) 0.0341(4) Uani 1 1 d . . . . .
H14A H 0.6948 0.3840 0.2468 0.041 Uiso 1 1 calc R . . . .
H14B H 0.6818 0.5197 0.2079 0.041 Uiso 1 1 calc R . . . .
C15 C 0.64310(6) 0.46071(17) 0.35616(7) 0.0290(3) Uani 1 1 d . . . . .
H15A H 0.6166 0.3947 0.3551 0.035 Uiso 1 1 calc R . . . .
H15B H 0.6491 0.5180 0.3918 0.035 Uiso 1 1 calc R . . . .
C16 C 0.69201(6) 0.38238(18) 0.36168(8) 0.0336(4) Uani 1 1 d . . . . .
H16A H 0.7048 0.3394 0.4014 0.040 Uiso 1 1 calc R . . . .
H16B H 0.6837 0.3091 0.3317 0.040 Uiso 1 1 calc R . . . .
C17 C 0.73449(6) 0.47060(17) 0.35334(8) 0.0305(3) Uani 1 1 d . . . . .
H17A H 0.7484 0.5302 0.3883 0.037 Uiso 1 1 calc R . . . .
H17B H 0.7617 0.4107 0.3512 0.037 Uiso 1 1 calc R . . . .
C18 C 0.76032(6) 0.60947(18) 0.28152(7) 0.0292(3) Uani 1 1 d . . . . .
H18A H 0.7474 0.6702 0.2467 0.035 Uiso 1 1 calc R . . . .
H18B H 0.7766 0.5318 0.2695 0.035 Uiso 1 1 calc R . . . .
C19 C 0.79984(6) 0.68623(17) 0.33149(7) 0.0256(3) Uani 1 1 d . . . . .
C20 C 0.85127(6) 0.66186(17) 0.34059(7) 0.0289(3) Uani 1 1 d . . . . .
H20 H 0.8601 0.5928 0.3185 0.035 Uiso 1 1 calc R . . . .
C21 C 0.88936(6) 0.73863(18) 0.38192(8) 0.0299(3) Uani 1 1 d . . . . .
C22 C 0.87479(6) 0.84011(17) 0.41467(7) 0.0276(3) Uani 1 1 d . . . . .
H22 H 0.9002 0.8920 0.4425 0.033 Uiso 1 1 calc R . . . .
C23 C 0.82401(6) 0.86843(16) 0.40807(7) 0.0240(3) Uani 1 1 d . . . . .
C24 C 0.78560(6) 0.78880(16) 0.36523(7) 0.0237(3) Uani 1 1 d . . . . .
C25 C 0.94521(7) 0.7131(2) 0.39214(10) 0.0418(4) Uani 1 1 d . . . . .
H25A H 0.9540 0.7546 0.3599 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.9514 0.6155 0.3929 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.9657 0.7529 0.4302 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.81080(6) 0.97826(16) 0.44728(7) 0.0266(3) Uani 1 1 d . . . . .
C27 C 0.85828(7) 1.0561(2) 0.48752(8) 0.0365(4) Uani 1 1 d . . . . .
H27A H 0.8821 0.9917 0.5132 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.8485 1.1221 0.5121 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.8739 1.1034 0.4624 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.78735(6) 0.90471(19) 0.48954(8) 0.0328(4) Uani 1 1 d . . . . .
H28A H 0.7591 0.8488 0.4659 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.7756 0.9722 0.5117 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.8127 0.8472 0.5175 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.77365(8) 1.0853(2) 0.40830(9) 0.0431(4) Uani 1 1 d . . . . .
H29A H 0.7894 1.1332 0.3835 0.065 Uiso 1 1 calc GR . . . .
H29B H 0.7649 1.1502 0.4341 0.065 Uiso 1 1 calc GR . . . .
H29C H 0.7433 1.0397 0.3828 0.065 Uiso 1 1 calc GR . . . .
O3 O 0.5000 1.2174(3) 0.2500 0.0895(10) Uani 1 2 d S T P . .
C30 C 0.5000 1.0934(4) 0.2500 0.0515(7) Uani 1 2 d S T P . .
C31 C 0.53862(10) 1.0105(3) 0.23440(12) 0.0696(8) Uani 1 1 d . . . . .
H31A H 0.5227 0.9660 0.1960 0.104 Uiso 1 1 calc GR . . . .
H31B H 0.5527 0.9420 0.2651 0.104 Uiso 1 1 calc GR . . . .
H31C H 0.5654 1.0702 0.2320 0.104 Uiso 1 1 calc GR . . . .


_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 2.2488(8) . ?
Fe1 O1 1.8805(12) . ?
Fe1 O2 1.8690(12) . ?
Fe1 N1 2.1826(14) . ?
Fe1 N2 2.1902(14) . ?
O1 C5 1.3487(18) . ?
O2 C24 1.3464(18) . ?
N1 C12 1.488(2) . ?
N1 C13 1.484(2) . ?
N1 C15 1.485(2) . ?
N2 C14 1.482(2) . ?
N2 C17 1.489(2) . ?
N2 C18 1.492(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.515(2) . ?
C2 C3 1.387(2) . ?
C2 C7 1.391(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(2) . ?
C4 C5 1.412(2) . ?
C4 C12 1.504(2) . ?
C5 C6 1.423(2) . ?
C6 C7 1.400(2) . ?
C6 C8 1.537(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.524(2) . ?
C8 C10 1.535(2) . ?
C8 C11 1.520(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.544(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.527(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.527(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.503(2) . ?
C19 C20 1.397(2) . ?
C19 C24 1.409(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(2) . ?
C21 C22 1.391(2) . ?
C21 C25 1.513(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(2) . ?
C23 C24 1.420(2) . ?
C23 C26 1.532(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.536(2) . ?
C26 C28 1.537(2) . ?
C26 C29 1.528(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O3 C30 1.201(4) . ?
C30 C31 1.486(3) . ?
C30 C31 1.486(3) 2_655 ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
O1 Fe1 Cl1 109.07(4) . . ?
O1 Fe1 N1 87.84(5) . . ?
O1 Fe1 N2 150.19(5) . . ?
O2 Fe1 Cl1 110.41(4) . . ?
O2 Fe1 O1 98.85(5) . . ?
O2 Fe1 N1 145.20(5) . . ?
O2 Fe1 N2 86.22(5) . . ?
N1 Fe1 Cl1 99.25(4) . . ?
N1 Fe1 N2 72.46(5) . . ?
N2 Fe1 Cl1 96.29(4) . . ?
C5 O1 Fe1 137.50(10) . . ?
C24 O2 Fe1 138.15(10) . . ?
C12 N1 Fe1 109.03(10) . . ?
C13 N1 Fe1 107.55(9) . . ?
C13 N1 C12 109.41(12) . . ?
C13 N1 C15 110.81(13) . . ?
C15 N1 Fe1 110.17(9) . . ?
C15 N1 C12 109.82(12) . . ?
C14 N2 Fe1 107.71(10) . . ?
C14 N2 C17 111.28(13) . . ?
C14 N2 C18 108.77(12) . . ?
C17 N2 Fe1 109.28(9) . . ?
C17 N2 C18 110.52(12) . . ?
C18 N2 Fe1 109.21(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.48(16) . . ?
C3 C2 C7 117.70(15) . . ?
C7 C2 C1 120.80(16) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.24(15) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 120.43(15) . . ?
C3 C4 C12 119.05(14) . . ?
C5 C4 C12 120.36(14) . . ?
O1 C5 C4 119.16(14) . . ?
O1 C5 C6 121.42(14) . . ?
C4 C5 C6 119.41(14) . . ?
C5 C6 C8 122.67(14) . . ?
C7 C6 C5 117.09(14) . . ?
C7 C6 C8 120.23(14) . . ?
C2 C7 C6 123.95(16) . . ?
C2 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
C9 C8 C6 109.91(14) . . ?
C9 C8 C10 106.91(16) . . ?
C10 C8 C6 112.21(14) . . ?
C11 C8 C6 110.16(14) . . ?
C11 C8 C9 109.80(17) . . ?
C11 C8 C10 107.76(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C4 114.56(12) . . ?
N1 C12 H12A 108.6 . . ?
N1 C12 H12B 108.6 . . ?
C4 C12 H12A 108.6 . . ?
C4 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
N1 C13 C14 110.46(12) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N2 C14 C13 110.61(13) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N1 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
N1 C15 C16 113.08(13) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C15 114.92(14) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
N2 C17 C16 112.41(13) . . ?
N2 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
N2 C18 H18A 108.6 . . ?
N2 C18 H18B 108.6 . . ?
N2 C18 C19 114.79(13) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C20 C19 C18 118.46(14) . . ?
C20 C19 C24 120.38(14) . . ?
C24 C19 C18 120.96(14) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.22(15) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 117.84(15) . . ?
C20 C21 C25 121.66(16) . . ?
C22 C21 C25 120.50(16) . . ?
C21 C22 H22 118.2 . . ?
C21 C22 C23 123.63(15) . . ?
C23 C22 H22 118.2 . . ?
C22 C23 C24 117.53(14) . . ?
C22 C23 C26 120.85(14) . . ?
C24 C23 C26 121.60(13) . . ?
O2 C24 C19 120.19(14) . . ?
O2 C24 C23 120.41(14) . . ?
C19 C24 C23 119.40(14) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 C27 112.09(13) . . ?
C23 C26 C28 108.01(13) . . ?
C27 C26 C28 107.38(13) . . ?
C29 C26 C23 111.38(13) . . ?
C29 C26 C27 107.49(15) . . ?
C29 C26 C28 110.44(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 C31 122.67(17) . . ?
O3 C30 C31 122.67(17) . 2_655 ?
C31 C30 C31 114.7(3) . 2_655 ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C5 C4 -14.8(2) . . . . ?
Fe1 O1 C5 C6 166.00(12) . . . . ?
Fe1 O2 C24 C19 5.2(2) . . . . ?
Fe1 O2 C24 C23 -174.65(11) . . . . ?
Fe1 N1 C12 C4 -66.12(14) . . . . ?
Fe1 N1 C13 C14 39.51(16) . . . . ?
Fe1 N1 C15 C16 -74.29(14) . . . . ?
Fe1 N2 C14 C13 -37.73(16) . . . . ?
Fe1 N2 C17 C16 75.95(14) . . . . ?
Fe1 N2 C18 C19 65.74(15) . . . . ?
Cl1 Fe1 O1 C5 98.61(15) . . . . ?
Cl1 Fe1 O2 C24 -82.41(16) . . . . ?
O1 Fe1 O2 C24 163.33(15) . . . . ?
O1 C5 C6 C7 -177.43(14) . . . . ?
O1 C5 C6 C8 4.0(2) . . . . ?
O2 Fe1 O1 C5 -146.10(15) . . . . ?
N1 Fe1 O1 C5 -0.43(15) . . . . ?
N1 Fe1 O2 C24 64.29(18) . . . . ?
N1 C13 C14 N2 -1.0(2) . . . . ?
N1 C15 C16 C17 48.9(2) . . . . ?
N2 Fe1 O1 C5 -48.2(2) . . . . ?
N2 Fe1 O2 C24 12.90(15) . . . . ?
N2 C18 C19 C20 138.30(15) . . . . ?
N2 C18 C19 C24 -46.9(2) . . . . ?
C1 C2 C3 C4 178.36(17) . . . . ?
C1 C2 C7 C6 179.90(17) . . . . ?
C2 C3 C4 C5 3.2(2) . . . . ?
C2 C3 C4 C12 -172.29(15) . . . . ?
C3 C2 C7 C6 -2.0(3) . . . . ?
C3 C4 C5 O1 175.70(14) . . . . ?
C3 C4 C5 C6 -5.0(2) . . . . ?
C3 C4 C12 N1 -130.70(15) . . . . ?
C4 C5 C6 C7 3.3(2) . . . . ?
C4 C5 C6 C8 -175.29(14) . . . . ?
C5 C4 C12 N1 53.8(2) . . . . ?
C5 C6 C7 C2 0.2(3) . . . . ?
C5 C6 C8 C9 -63.3(2) . . . . ?
C5 C6 C8 C10 177.87(16) . . . . ?
C5 C6 C8 C11 57.8(2) . . . . ?
C7 C2 C3 C4 0.3(3) . . . . ?
C7 C6 C8 C9 118.12(18) . . . . ?
C7 C6 C8 C10 -0.7(2) . . . . ?
C7 C6 C8 C11 -120.77(18) . . . . ?
C8 C6 C7 C2 178.82(16) . . . . ?
C12 N1 C13 C14 157.80(14) . . . . ?
C12 N1 C15 C16 165.59(13) . . . . ?
C12 C4 C5 O1 -8.8(2) . . . . ?
C12 C4 C5 C6 170.41(14) . . . . ?
C13 N1 C12 C4 176.51(13) . . . . ?
C13 N1 C15 C16 44.60(17) . . . . ?
C14 N2 C17 C16 -42.87(18) . . . . ?
C14 N2 C18 C19 -176.96(14) . . . . ?
C15 N1 C12 C4 54.68(17) . . . . ?
C15 N1 C13 C14 -80.96(17) . . . . ?
C15 C16 C17 N2 -49.9(2) . . . . ?
C17 N2 C14 C13 82.03(17) . . . . ?
C17 N2 C18 C19 -54.52(18) . . . . ?
C18 N2 C14 C13 -155.98(14) . . . . ?
C18 N2 C17 C16 -163.84(13) . . . . ?
C18 C19 C20 C21 173.78(15) . . . . ?
C18 C19 C24 O2 6.2(2) . . . . ?
C18 C19 C24 C23 -173.95(14) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C19 C20 C21 C25 179.99(16) . . . . ?
C20 C19 C24 O2 -179.03(14) . . . . ?
C20 C19 C24 C23 0.8(2) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C21 C22 C23 C26 177.80(15) . . . . ?
C22 C23 C24 O2 179.70(14) . . . . ?
C22 C23 C24 C19 -0.1(2) . . . . ?
C22 C23 C26 C27 5.2(2) . . . . ?
C22 C23 C26 C28 -112.92(16) . . . . ?
C22 C23 C26 C29 125.64(16) . . . . ?
C24 C19 C20 C21 -1.1(2) . . . . ?
C24 C23 C26 C27 -176.84(14) . . . . ?
C24 C23 C26 C28 65.07(18) . . . . ?
C24 C23 C26 C29 -56.4(2) . . . . ?
C25 C21 C22 C23 -179.32(16) . . . . ?
C26 C23 C24 O2 1.6(2) . . . . ?
C26 C23 C24 C19 -178.17(14) . . . . ?

_olex2_exptl_crystal_mounting_method 
'mounted in Paratone N on a MiTeGen MicroMount'
_olex2_submission_original_sample_id D8a
_olex2_submission_special_instructions 'No special instructions were received'
