# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_d1766_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1850515'
loop_
_audit_author_name
_audit_author_address
'Alan J. Lough'
;University of Toronto, Department of Chemistry
Canada
;
_audit_update_record             
;
2018-06-20 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 Fe N6 O2, C H Cl3'
_chemical_formula_sum            'C37 H23 Cl3 Fe N6 O2'
_chemical_formula_weight         745.81

# start Validation Reply Form
_vrf_PLAT606_d1766_a_sq          
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info  
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly CHCl3/pentane). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity [359 A**3]. In the final cycles of refinement, 
this contribution [145 electrons] to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by St\"ahler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). <i>Acta Cryst.</i> <b>D65</b>, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
St\"ahler, R., N\"ather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27. 
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.9198(6)
_cell_length_b                   15.2069(10)
_cell_length_c                   15.7177(10)
_cell_angle_alpha                62.430(2)
_cell_angle_beta                 84.064(2)
_cell_angle_gamma                77.040(2)
_cell_volume                     1841.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8460
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.56

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.667
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 20140'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker ImuS'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45086
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.462
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8520
_reflns_number_gt                5388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+0.2518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8520
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40922(4) 0.80482(3) 0.37183(3) 0.02135(12) Uani 1 1 d . . . . .
O1 O 0.6214(2) 0.75505(14) 0.40215(13) 0.0233(4) Uani 1 1 d . . . . .
O2 O 0.4496(2) 0.92641(14) 0.27033(13) 0.0243(4) Uani 1 1 d . . . . .
N1 N 0.3706(2) 0.85974(16) 0.45885(16) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.2258(3) 0.90233(18) 0.46889(17) 0.0253(5) Uani 1 1 d . . . . .
N3 N 0.1911(2) 0.85848(16) 0.34907(15) 0.0200(5) Uani 1 1 d . . . . .
N4 N 0.4324(2) 0.74106(17) 0.29057(16) 0.0214(5) Uani 1 1 d . . . . .
N5 N 0.3682(3) 0.65690(17) 0.32322(17) 0.0249(5) Uani 1 1 d . . . . .
N6 N 0.3639(2) 0.67426(17) 0.46365(16) 0.0218(5) Uani 1 1 d . . . . .
C1 C 0.6954(3) 0.75806(19) 0.46526(19) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.8540(3) 0.7058(2) 0.4793(2) 0.0266(6) Uani 1 1 d . . . . .
H2A H 0.8952 0.6702 0.4433 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9444(3) 0.7062(2) 0.5416(2) 0.0318(7) Uani 1 1 d . . . . .
H3A H 1.0483 0.6709 0.5485 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8894(3) 0.7583(2) 0.5982(2) 0.0287(7) Uani 1 1 d . . . . .
C5 C 0.9838(3) 0.7609(3) 0.6615(2) 0.0363(8) Uani 1 1 d . . . . .
H5A H 1.0881 0.7263 0.6681 0.044 Uiso 1 1 calc R U . . .
C6 C 0.9307(4) 0.8124(3) 0.7152(2) 0.0380(8) Uani 1 1 d . . . . .
H6A H 0.9982 0.8137 0.7574 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7800(4) 0.8616(2) 0.7072(2) 0.0343(7) Uani 1 1 d . . . . .
H7A H 0.7437 0.8972 0.7439 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6780(3) 0.8601(2) 0.6451(2) 0.0265(6) Uani 1 1 d . . . . .
C9 C 0.5232(3) 0.9079(2) 0.6383(2) 0.0345(7) Uani 1 1 d . . . . .
H9A H 0.4865 0.9430 0.6754 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4236(3) 0.9051(2) 0.5798(2) 0.0326(7) Uani 1 1 d . . . . .
H10A H 0.3181 0.9358 0.5789 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4752(3) 0.8570(2) 0.51987(19) 0.0222(6) Uani 1 1 d . . . . .
C12 C 0.6315(3) 0.80868(19) 0.52353(18) 0.0198(6) Uani 1 1 d . . . . .
C13 C 0.7321(3) 0.8087(2) 0.58868(19) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.1301(3) 0.9039(2) 0.4046(2) 0.0244(6) Uani 1 1 d . . . . .
C15 C -0.0237(3) 0.9521(2) 0.3970(2) 0.0322(7) Uani 1 1 d . . . . .
H15A H -0.0650 0.9838 0.4365 0.039 Uiso 1 1 calc R U . . .
C16 C -0.1148(3) 0.9528(2) 0.3309(2) 0.0323(7) Uani 1 1 d . . . . .
H16A H -0.2197 0.9864 0.3235 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0536(3) 0.9046(2) 0.2753(2) 0.0282(7) Uani 1 1 d . . . . .
H17A H -0.1159 0.9031 0.2306 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0993(3) 0.8588(2) 0.28628(19) 0.0249(6) Uani 1 1 d . . . . .
H18A H 0.1420 0.8260 0.2479 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5318(3) 0.9344(2) 0.19447(19) 0.0227(6) Uani 1 1 d . . . . .
C20 C 0.5834(3) 1.0269(2) 0.1401(2) 0.0270(6) Uani 1 1 d . . . . .
H20A H 0.5509 1.0797 0.1582 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6770(3) 1.0422(2) 0.0634(2) 0.0301(7) Uani 1 1 d . . . . .
H21A H 0.7133 1.1039 0.0308 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7218(3) 0.9670(2) 0.0308(2) 0.0291(7) Uani 1 1 d . . . . .
C23 C 0.8205(4) 0.9806(3) -0.0484(2) 0.0371(8) Uani 1 1 d . . . . .
H23A H 0.8635 1.0397 -0.0788 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8555(4) 0.9099(3) -0.0823(2) 0.0423(8) Uani 1 1 d . . . . .
H24A H 0.9227 0.9200 -0.1356 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7936(4) 0.8252(3) -0.0393(2) 0.0386(8) Uani 1 1 d . . . . .
H25A H 0.8171 0.7775 -0.0642 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6967(3) 0.8063(2) 0.0404(2) 0.0313(7) Uani 1 1 d . . . . .
C27 C 0.6296(4) 0.7195(2) 0.0841(2) 0.0337(7) Uani 1 1 d . . . . .
H27A H 0.6484 0.6733 0.0574 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5390(3) 0.7002(2) 0.1633(2) 0.0303(7) Uani 1 1 d . . . . .
H28A H 0.4939 0.6419 0.1898 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5106(3) 0.7667(2) 0.20725(19) 0.0227(6) Uani 1 1 d . . . . .
C30 C 0.5695(3) 0.8582(2) 0.16303(19) 0.0221(6) Uani 1 1 d . . . . .
C31 C 0.6628(3) 0.8772(2) 0.0783(2) 0.0257(6) Uani 1 1 d . . . . .
C32 C 0.3406(3) 0.6209(2) 0.4181(2) 0.0244(6) Uani 1 1 d . . . . .
C33 C 0.2957(3) 0.5268(2) 0.4717(2) 0.0300(7) Uani 1 1 d . . . . .
H33A H 0.2705 0.4920 0.4398 0.036 Uiso 1 1 calc R U . . .
C34 C 0.2884(3) 0.4857(2) 0.5693(2) 0.0332(7) Uani 1 1 d . . . . .
H34A H 0.2610 0.4215 0.6058 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3217(3) 0.5388(2) 0.6154(2) 0.0296(7) Uani 1 1 d . . . . .
H35A H 0.3187 0.5110 0.6834 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3586(3) 0.6316(2) 0.5603(2) 0.0244(6) Uani 1 1 d . . . . .
H36A H 0.3816 0.6676 0.5915 0.029 Uiso 1 1 calc R U . . .
C37 C 0.1315(5) 0.6225(3) 0.2108(3) 0.0548(10) Uani 1 1 d . . . . .
H37 H 0.2155 0.6289 0.2438 0.066 Uiso 1 1 calc R U . A 1
Cl1 Cl 0.1222(3) 0.49565(12) 0.25853(13) 0.0985(7) Uani 0.816(3) 1 d . . P B 1
Cl1A Cl 0.2414(19) 0.5077(12) 0.2125(12) 0.185(6) Uiso 0.184(3) 1 d . . P B 2
Cl2 Cl 0.16864(19) 0.67442(15) 0.08824(9) 0.0783(6) Uani 0.816(3) 1 d . . P B 1
Cl2A Cl 0.1197(10) 0.7329(7) 0.1044(6) 0.099(3) Uiso 0.184(3) 1 d . . P B 2
Cl3 Cl -0.04768(14) 0.68827(13) 0.23404(11) 0.0686(5) Uani 0.816(3) 1 d . . P B
1
Cl3A Cl -0.0186(13) 0.6012(10) 0.2708(8) 0.133(4) Uiso 0.184(3) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.876(2) . ?
Fe1 O2 1.8823(19) . ?
Fe1 O1 1.8952(18) . ?
Fe1 N4 1.902(2) . ?
Fe1 N3 1.934(2) . ?
Fe1 N6 1.943(2) . ?
O1 C1 1.270(3) . ?
O2 C19 1.303(3) . ?
N1 N2 1.338(3) . ?
N1 C11 1.387(3) . ?
N2 C14 1.378(3) . ?
N3 C18 1.344(3) . ?
N3 C14 1.352(3) . ?
N4 C29 1.347(3) . ?
N4 N5 1.374(3) . ?
N5 C32 1.346(3) . ?
N6 C36 1.348(3) . ?
N6 C32 1.364(3) . ?
C1 C2 1.442(4) . ?
C1 C12 1.450(3) . ?
C2 C3 1.334(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.430(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C13 1.426(4) . ?
C5 C6 1.385(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.371(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.411(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.398(4) . ?
C8 C13 1.421(4) . ?
C9 C10 1.364(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.425(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.415(4) . ?
C12 C13 1.430(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.380(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.374(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.419(4) . ?
C19 C30 1.422(4) . ?
C20 C21 1.351(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.423(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.409(4) . ?
C22 C31 1.412(4) . ?
C23 C24 1.371(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.363(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.416(4) . ?
C26 C31 1.421(4) . ?
C27 C28 1.359(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.436(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.433(4) . ?
C30 C31 1.440(4) . ?
C32 C33 1.411(4) . ?
C33 C34 1.363(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.400(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.366(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 Cl3A 1.561(11) . ?
C37 Cl2A 1.727(10) . ?
C37 Cl1 1.735(4) . ?
C37 Cl2 1.738(4) . ?
C37 Cl3 1.785(4) . ?
C37 Cl1A 1.790(15) . ?
C37 H37 1.0000 . ?

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
N1 Fe1 O2 92.86(9) . . ?
N1 Fe1 O1 94.26(8) . . ?
O2 Fe1 O1 91.32(8) . . ?
N1 Fe1 N4 173.99(10) . . ?
O2 Fe1 N4 92.11(9) . . ?
O1 Fe1 N4 89.00(8) . . ?
N1 Fe1 N3 81.26(9) . . ?
O2 Fe1 N3 89.42(9) . . ?
O1 Fe1 N3 175.49(8) . . ?
N4 Fe1 N3 95.42(9) . . ?
N1 Fe1 N6 94.32(9) . . ?
O2 Fe1 N6 172.45(8) . . ?
O1 Fe1 N6 90.47(9) . . ?
N4 Fe1 N6 80.58(9) . . ?
N3 Fe1 N6 89.37(9) . . ?
C1 O1 Fe1 128.06(16) . . ?
C19 O2 Fe1 125.66(17) . . ?
N2 N1 C11 114.3(2) . . ?
N2 N1 Fe1 118.38(17) . . ?
C11 N1 Fe1 127.27(16) . . ?
N1 N2 C14 110.6(2) . . ?
C18 N3 C14 118.7(2) . . ?
C18 N3 Fe1 129.50(17) . . ?
C14 N3 Fe1 111.77(17) . . ?
C29 N4 N5 116.9(2) . . ?
C29 N4 Fe1 127.02(19) . . ?
N5 N4 Fe1 115.99(16) . . ?
C32 N5 N4 110.0(2) . . ?
C36 N6 C32 119.2(2) . . ?
C36 N6 Fe1 129.90(19) . . ?
C32 N6 Fe1 110.82(18) . . ?
O1 C1 C2 116.4(2) . . ?
O1 C1 C12 124.8(2) . . ?
C2 C1 C12 118.8(2) . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C13 119.5(3) . . ?
C5 C4 C3 122.1(3) . . ?
C13 C4 C3 118.3(3) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 C13 118.8(2) . . ?
C7 C8 C13 119.9(3) . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
N1 C11 C12 121.9(2) . . ?
N1 C11 C10 118.8(2) . . ?
C12 C11 C10 119.3(2) . . ?
C11 C12 C13 118.6(2) . . ?
C11 C12 C1 123.6(2) . . ?
C13 C12 C1 117.9(2) . . ?
C8 C13 C4 118.1(2) . . ?
C8 C13 C12 120.6(2) . . ?
C4 C13 C12 121.3(2) . . ?
N3 C14 N2 117.8(2) . . ?
N3 C14 C15 121.7(3) . . ?
N2 C14 C15 120.4(2) . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
N3 C18 C17 122.7(2) . . ?
N3 C18 H18A 118.7 . . ?
C17 C18 H18A 118.7 . . ?
O2 C19 C20 116.5(2) . . ?
O2 C19 C30 124.3(3) . . ?
C20 C19 C30 119.1(2) . . ?
C21 C20 C19 122.3(3) . . ?
C21 C20 H20A 118.9 . . ?
C19 C20 H20A 118.9 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C31 119.3(3) . . ?
C23 C22 C21 121.8(3) . . ?
C31 C22 C21 118.9(3) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 122.1(3) . . ?
C24 C25 H25A 119.0 . . ?
C26 C25 H25A 119.0 . . ?
C25 C26 C27 122.3(3) . . ?
C25 C26 C31 118.9(3) . . ?
C27 C26 C31 118.8(3) . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
N4 C29 C30 120.9(2) . . ?
N4 C29 C28 119.6(3) . . ?
C30 C29 C28 119.4(2) . . ?
C19 C30 C29 123.4(2) . . ?
C19 C30 C31 118.2(3) . . ?
C29 C30 C31 118.2(2) . . ?
C22 C31 C26 118.7(3) . . ?
C22 C31 C30 120.7(2) . . ?
C26 C31 C30 120.7(3) . . ?
N5 C32 N6 119.2(3) . . ?
N5 C32 C33 121.2(2) . . ?
N6 C32 C33 119.6(3) . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C36 C35 C34 118.4(3) . . ?
C36 C35 H35A 120.8 . . ?
C34 C35 H35A 120.8 . . ?
N6 C36 C35 123.0(3) . . ?
N6 C36 H36A 118.5 . . ?
C35 C36 H36A 118.5 . . ?
Cl3A C37 Cl2A 118.1(6) . . ?
Cl1 C37 Cl2 111.7(2) . . ?
Cl1 C37 Cl3 108.0(2) . . ?
Cl2 C37 Cl3 110.4(2) . . ?
Cl3A C37 Cl1A 109.7(7) . . ?
Cl2A C37 Cl1A 118.3(6) . . ?
Cl1 C37 H37 108.9 . . ?
Cl2 C37 H37 108.9 . . ?
Cl3 C37 H37 108.9 . . ?

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
N1 Fe1 O1 C1 3.3(2) . . . . ?
O2 Fe1 O1 C1 96.3(2) . . . . ?
N4 Fe1 O1 C1 -171.6(2) . . . . ?
N6 Fe1 O1 C1 -91.0(2) . . . . ?
N1 Fe1 O2 C19 156.6(2) . . . . ?
O1 Fe1 O2 C19 62.2(2) . . . . ?
N4 Fe1 O2 C19 -26.8(2) . . . . ?
N3 Fe1 O2 C19 -122.2(2) . . . . ?
O2 Fe1 N1 N2 91.7(2) . . . . ?
O1 Fe1 N1 N2 -176.72(19) . . . . ?
N3 Fe1 N1 N2 2.77(19) . . . . ?
N6 Fe1 N1 N2 -85.9(2) . . . . ?
O2 Fe1 N1 C11 -92.1(2) . . . . ?
O1 Fe1 N1 C11 -0.6(2) . . . . ?
N3 Fe1 N1 C11 178.9(2) . . . . ?
N6 Fe1 N1 C11 90.2(2) . . . . ?
C11 N1 N2 C14 178.8(2) . . . . ?
Fe1 N1 N2 C14 -4.6(3) . . . . ?
C29 N4 N5 C32 159.4(2) . . . . ?
Fe1 N4 N5 C32 -17.5(3) . . . . ?
Fe1 O1 C1 C2 174.37(18) . . . . ?
Fe1 O1 C1 C12 -5.0(4) . . . . ?
O1 C1 C2 C3 178.0(3) . . . . ?
C12 C1 C2 C3 -2.6(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 -178.5(3) . . . . ?
C2 C3 C4 C13 1.6(5) . . . . ?
C13 C4 C5 C6 -0.9(5) . . . . ?
C3 C4 C5 C6 179.1(3) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C6 C7 C8 C9 178.3(3) . . . . ?
C6 C7 C8 C13 -1.2(5) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C13 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 -2.7(5) . . . . ?
N2 N1 C11 C12 175.8(2) . . . . ?
Fe1 N1 C11 C12 -0.5(4) . . . . ?
N2 N1 C11 C10 -4.9(4) . . . . ?
Fe1 N1 C11 C10 178.8(2) . . . . ?
C9 C10 C11 N1 -177.5(3) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
N1 C11 C12 C13 -179.7(2) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
N1 C11 C12 C1 -0.3(4) . . . . ?
C10 C11 C12 C1 -179.7(3) . . . . ?
O1 C1 C12 C11 3.2(4) . . . . ?
C2 C1 C12 C11 -176.1(3) . . . . ?
O1 C1 C12 C13 -177.4(2) . . . . ?
C2 C1 C12 C13 3.3(4) . . . . ?
C9 C8 C13 C4 -178.5(3) . . . . ?
C7 C8 C13 C4 1.0(4) . . . . ?
C9 C8 C13 C12 2.2(4) . . . . ?
C7 C8 C13 C12 -178.3(3) . . . . ?
C5 C4 C13 C8 0.0(4) . . . . ?
C3 C4 C13 C8 179.9(3) . . . . ?
C5 C4 C13 C12 179.3(3) . . . . ?
C3 C4 C13 C12 -0.7(4) . . . . ?
C11 C12 C13 C8 -3.0(4) . . . . ?
C1 C12 C13 C8 177.6(2) . . . . ?
C11 C12 C13 C4 177.7(3) . . . . ?
C1 C12 C13 C4 -1.7(4) . . . . ?
C18 N3 C14 N2 179.6(2) . . . . ?
Fe1 N3 C14 N2 -2.3(3) . . . . ?
C18 N3 C14 C15 -1.1(4) . . . . ?
Fe1 N3 C14 C15 176.9(2) . . . . ?
N1 N2 C14 N3 4.4(4) . . . . ?
N1 N2 C14 C15 -174.9(3) . . . . ?
N3 C14 C15 C16 0.1(5) . . . . ?
N2 C14 C15 C16 179.3(3) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C14 N3 C18 C17 0.9(4) . . . . ?
Fe1 N3 C18 C17 -176.8(2) . . . . ?
C16 C17 C18 N3 0.4(4) . . . . ?
Fe1 O2 C19 C20 -163.26(18) . . . . ?
Fe1 O2 C19 C30 17.9(4) . . . . ?
O2 C19 C20 C21 175.9(3) . . . . ?
C30 C19 C20 C21 -5.2(4) . . . . ?
C19 C20 C21 C22 3.3(4) . . . . ?
C20 C21 C22 C23 -179.4(3) . . . . ?
C20 C21 C22 C31 2.0(4) . . . . ?
C31 C22 C23 C24 2.5(4) . . . . ?
C21 C22 C23 C24 -176.2(3) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -1.2(5) . . . . ?
C24 C25 C26 C27 178.7(3) . . . . ?
C24 C25 C26 C31 -0.6(5) . . . . ?
C25 C26 C27 C28 178.0(3) . . . . ?
C31 C26 C27 C28 -2.6(5) . . . . ?
C26 C27 C28 C29 -1.5(5) . . . . ?
N5 N4 C29 C30 174.3(2) . . . . ?
Fe1 N4 C29 C30 -9.1(4) . . . . ?
N5 N4 C29 C28 -7.4(4) . . . . ?
Fe1 N4 C29 C28 169.22(19) . . . . ?
C27 C28 C29 N4 -173.9(3) . . . . ?
C27 C28 C29 C30 4.5(4) . . . . ?
O2 C19 C30 C29 5.2(4) . . . . ?
C20 C19 C30 C29 -173.7(2) . . . . ?
O2 C19 C30 C31 -179.4(2) . . . . ?
C20 C19 C30 C31 1.8(4) . . . . ?
N4 C29 C30 C19 -9.6(4) . . . . ?
C28 C29 C30 C19 172.1(2) . . . . ?
N4 C29 C30 C31 175.0(2) . . . . ?
C28 C29 C30 C31 -3.4(4) . . . . ?
C23 C22 C31 C26 -4.2(4) . . . . ?
C21 C22 C31 C26 174.4(3) . . . . ?
C23 C22 C31 C30 176.1(3) . . . . ?
C21 C22 C31 C30 -5.2(4) . . . . ?
C25 C26 C31 C22 3.4(4) . . . . ?
C27 C26 C31 C22 -176.0(3) . . . . ?
C25 C26 C31 C30 -177.0(3) . . . . ?
C27 C26 C31 C30 3.7(4) . . . . ?
C19 C30 C31 C22 3.3(4) . . . . ?
C29 C30 C31 C22 179.0(2) . . . . ?
C19 C30 C31 C26 -176.4(2) . . . . ?
C29 C30 C31 C26 -0.7(4) . . . . ?
N4 N5 C32 N6 6.0(3) . . . . ?
N4 N5 C32 C33 -170.7(2) . . . . ?
C36 N6 C32 N5 -170.2(2) . . . . ?
Fe1 N6 C32 N5 7.6(3) . . . . ?
C36 N6 C32 C33 6.6(4) . . . . ?
Fe1 N6 C32 C33 -175.68(19) . . . . ?
N5 C32 C33 C34 171.2(3) . . . . ?
N6 C32 C33 C34 -5.5(4) . . . . ?
C32 C33 C34 C35 1.7(4) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C32 N6 C36 C35 -4.1(4) . . . . ?
Fe1 N6 C36 C35 178.72(19) . . . . ?
C34 C35 C36 N6 0.2(4) . . . . ?

_refine_diff_density_max         0.662
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_d1783_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1850517'
loop_
_audit_author_name
_audit_author_address
'Alan J. Lough'
;University of Toronto, Department of Chemistry
Canada
;
_audit_update_record             
;
2018-06-20 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 Fe N6 O2, C H Cl3'
_chemical_formula_sum            'C37 H23 Cl3 Fe N6 O2'
_chemical_formula_weight         745.81

# start Validation Reply Form
_vrf_PLAT606_d1783_a_sq          
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info  
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly CHCl3/pentane). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity [390 A**3]. In the final cycles of refinement, 
this contribution [124 electrons] to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by St\"ahler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). <i>Acta Cryst.</i> <b>D65</b>, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
St\"ahler, R., N\"ather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27. 
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   8.9729(16)
_cell_length_b                   15.308(3)
_cell_length_c                   15.837(3)
_cell_angle_alpha                63.208(5)
_cell_angle_beta                 83.982(5)
_cell_angle_gamma                77.463(5)
_cell_volume                     1895.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.84

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39529
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.440
_diffrn_reflns_theta_max         27.705
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8721
_reflns_number_gt                5406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1046P)²+3.2575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8721
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2273
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40955(6) 0.80339(4) 0.37189(4) 0.03529(19) Uani 1 1 d . . . . .
O1 O 0.6198(3) 0.75340(19) 0.40340(19) 0.0355(6) Uani 1 1 d . . . . .
O2 O 0.4542(3) 0.92262(19) 0.27245(18) 0.0366(6) Uani 1 1 d . . . . .
N1 N 0.3705(3) 0.8604(2) 0.4572(2) 0.0317(7) Uani 1 1 d . . . . .
N2 N 0.2269(4) 0.9030(3) 0.4665(3) 0.0437(8) Uani 1 1 d . . . . .
N3 N 0.1939(3) 0.8572(2) 0.3481(2) 0.0302(6) Uani 1 1 d . . . . .
N4 N 0.4338(3) 0.7386(2) 0.2917(2) 0.0342(7) Uani 1 1 d . . . . .
N5 N 0.3725(4) 0.6546(3) 0.3237(3) 0.0428(8) Uani 1 1 d . . . . .
N6 N 0.3615(3) 0.6754(2) 0.4624(2) 0.0315(7) Uani 1 1 d . . . . .
C1 C 0.6912(4) 0.7572(3) 0.4660(3) 0.0321(8) Uani 1 1 d . . . . .
C2 C 0.8485(4) 0.7055(3) 0.4810(3) 0.0447(10) Uani 1 1 d . . . . .
H2A H 0.8897 0.6706 0.4462 0.054 Uiso 1 1 calc R U . . .
C3 C 0.9363(5) 0.7065(4) 0.5434(4) 0.0553(12) Uani 1 1 d . . . . .
H3A H 1.0368 0.6719 0.5509 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8812(5) 0.7589(4) 0.5989(3) 0.0483(10) Uani 1 1 d . . . . .
C5 C 0.9736(6) 0.7621(4) 0.6624(4) 0.0660(15) Uani 1 1 d . . . . .
H5A H 1.0748 0.7289 0.6692 0.079 Uiso 1 1 calc R U . . .
C6 C 0.9190(6) 0.8130(5) 0.7156(4) 0.0723(16) Uani 1 1 d . . . . .
H6A H 0.9829 0.8133 0.7580 0.087 Uiso 1 1 calc R U . . .
C7 C 0.7720(6) 0.8630(4) 0.7061(4) 0.0636(14) Uani 1 1 d . . . . .
H7A H 0.7369 0.8987 0.7410 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6723(5) 0.8613(3) 0.6442(3) 0.0455(10) Uani 1 1 d . . . . .
C9 C 0.5187(6) 0.9085(4) 0.6361(3) 0.0571(13) Uani 1 1 d . . . . .
H9A H 0.4821 0.9426 0.6723 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4212(5) 0.9065(4) 0.5775(3) 0.0516(12) Uani 1 1 d . . . . .
H10A H 0.3194 0.9374 0.5757 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4724(4) 0.8578(3) 0.5187(3) 0.0377(9) Uani 1 1 d . . . . .
C12 C 0.6269(4) 0.8087(3) 0.5234(3) 0.0339(8) Uani 1 1 d . . . . .
C13 C 0.7260(5) 0.8083(3) 0.5886(3) 0.0393(9) Uani 1 1 d . . . . .
C14 C 0.1332(4) 0.9030(3) 0.4037(3) 0.0402(9) Uani 1 1 d . . . . .
C15 C -0.0213(5) 0.9505(4) 0.3957(4) 0.0545(12) Uani 1 1 d . . . . .
H15A H -0.0621 0.9819 0.4337 0.065 Uiso 1 1 calc R U . . .
C16 C -0.1107(5) 0.9498(4) 0.3310(4) 0.0572(13) Uani 1 1 d . . . . .
H16A H -0.2128 0.9813 0.3245 0.069 Uiso 1 1 calc R U . . .
C17 C -0.0484(5) 0.9021(4) 0.2754(3) 0.0491(11) Uani 1 1 d . . . . .
H17A H -0.1077 0.9008 0.2313 0.059 Uiso 1 1 calc R U . . .
C18 C 0.1038(5) 0.8565(3) 0.2869(3) 0.0402(9) Uani 1 1 d . . . . .
H18A H 0.1452 0.8237 0.2502 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5335(4) 0.9300(3) 0.1971(3) 0.0358(8) Uani 1 1 d . . . . .
C20 C 0.5845(5) 1.0227(3) 0.1424(3) 0.0463(10) Uani 1 1 d . . . . .
H20A H 0.5540 1.0740 0.1603 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6762(6) 1.0371(4) 0.0652(3) 0.0529(11) Uani 1 1 d . . . . .
H21A H 0.7123 1.0964 0.0336 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7172(5) 0.9636(4) 0.0324(3) 0.0480(11) Uani 1 1 d . . . . .
C23 C 0.8110(6) 0.9794(4) -0.0486(3) 0.0673(15) Uani 1 1 d . . . . .
H23A H 0.8489 1.0381 -0.0797 0.081 Uiso 1 1 calc R U . . .
C24 C 0.8467(7) 0.9082(5) -0.0820(4) 0.0724(16) Uani 1 1 d . . . . .
H24A H 0.9111 0.9182 -0.1342 0.087 Uiso 1 1 calc R U . . .
C25 C 0.7879(7) 0.8233(5) -0.0389(4) 0.0690(15) Uani 1 1 d . . . . .
H25A H 0.8103 0.7770 -0.0635 0.083 Uiso 1 1 calc R U . . .
C26 C 0.6944(5) 0.8040(4) 0.0420(3) 0.0495(11) Uani 1 1 d . . . . .
C27 C 0.6312(6) 0.7163(4) 0.0873(3) 0.0575(13) Uani 1 1 d . . . . .
H27A H 0.6521 0.6704 0.0623 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5422(5) 0.6970(3) 0.1653(3) 0.0485(11) Uani 1 1 d . . . . .
H28A H 0.4999 0.6399 0.1912 0.058 Uiso 1 1 calc R U . . .
C29 C 0.5119(4) 0.7635(3) 0.2088(3) 0.0367(9) Uani 1 1 d . . . . .
C30 C 0.5691(4) 0.8553(3) 0.1640(3) 0.0341(8) Uani 1 1 d . . . . .
C31 C 0.6601(5) 0.8737(3) 0.0801(3) 0.0421(10) Uani 1 1 d . . . . .
C32 C 0.3429(4) 0.6210(3) 0.4162(3) 0.0384(9) Uani 1 1 d . . . . .
C33 C 0.2988(5) 0.5269(3) 0.4693(4) 0.0512(11) Uani 1 1 d . . . . .
H33A H 0.2764 0.4920 0.4385 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2897(6) 0.4881(4) 0.5656(4) 0.0560(12) Uani 1 1 d . . . . .
H34A H 0.2647 0.4255 0.6009 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3180(5) 0.5426(3) 0.6107(3) 0.0503(11) Uani 1 1 d . . . . .
H35A H 0.3128 0.5167 0.6763 0.060 Uiso 1 1 calc R U . . .
C36 C 0.3537(4) 0.6349(3) 0.5570(3) 0.0418(9) Uani 1 1 d . . . . .
H36A H 0.3732 0.6709 0.5874 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1282(10) 0.6238(7) 0.2088(6) 0.114(3) Uani 1 1 d . . . . .
H37 H 0.2114 0.6253 0.2434 0.137 Uiso 1 1 calc R U . A 1
Cl1 Cl 0.1109(11) 0.5039(5) 0.2450(7) 0.262(4) Uani 0.676(8) 1 d . . P B 1
Cl1A Cl 0.242(3) 0.5147(16) 0.1972(16) 0.290(10) Uiso 0.324(8) 1 d . . P B 2
Cl2 Cl 0.1613(7) 0.6805(7) 0.0944(3) 0.193(3) Uani 0.676(8) 1 d . . P B 1
Cl2A Cl 0.1115(13) 0.7413(8) 0.1087(8) 0.137(4) Uiso 0.324(8) 1 d . . P B 2
Cl3 Cl -0.0516(4) 0.6790(5) 0.2438(3) 0.140(2) Uani 0.676(8) 1 d . . P B 1
Cl3A Cl -0.0026(17) 0.5890(13) 0.2781(10) 0.192(5) Uiso 0.324(8) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.881(3) . ?
Fe1 O2 1.889(3) . ?
Fe1 O1 1.903(3) . ?
Fe1 N4 1.906(3) . ?
Fe1 N3 1.935(3) . ?
Fe1 N6 1.946(3) . ?
O1 C1 1.264(4) . ?
O2 C19 1.295(4) . ?
N1 N2 1.338(4) . ?
N1 C11 1.387(5) . ?
N2 C14 1.368(5) . ?
N3 C18 1.330(5) . ?
N3 C14 1.361(5) . ?
N4 C29 1.353(5) . ?
N4 N5 1.368(4) . ?
N5 C32 1.335(5) . ?
N6 C36 1.339(5) . ?
N6 C32 1.374(5) . ?
C1 C2 1.447(5) . ?
C1 C12 1.455(5) . ?
C2 C3 1.333(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.426(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.392(6) . ?
C4 C13 1.421(6) . ?
C5 C6 1.377(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.359(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.407(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.400(6) . ?
C8 C13 1.432(6) . ?
C9 C10 1.355(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.422(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.418(5) . ?
C12 C13 1.429(5) . ?
C14 C15 1.409(6) . ?
C15 C16 1.370(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.387(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C30 1.426(5) . ?
C19 C20 1.436(6) . ?
C20 C21 1.359(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.407(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.412(6) . ?
C22 C31 1.420(6) . ?
C23 C24 1.380(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.361(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.405(6) . ?
C25 H25A 0.9300 . ?
C26 C31 1.413(6) . ?
C26 C27 1.420(7) . ?
C27 C28 1.348(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.433(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.442(6) . ?
C30 C31 1.430(5) . ?
C32 C33 1.423(6) . ?
C33 C34 1.365(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.392(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.371(6) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 Cl3A 1.529(14) . ?
C37 Cl2 1.646(9) . ?
C37 Cl1 1.697(10) . ?
C37 Cl2A 1.771(13) . ?
C37 Cl3 1.807(10) . ?
C37 Cl1A 1.83(2) . ?
C37 H37 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
N1 Fe1 O2 92.11(12) . . ?
N1 Fe1 O1 94.17(12) . . ?
O2 Fe1 O1 91.31(12) . . ?
N1 Fe1 N4 174.44(13) . . ?
O2 Fe1 N4 92.44(13) . . ?
O1 Fe1 N4 88.91(12) . . ?
N1 Fe1 N3 81.29(13) . . ?
O2 Fe1 N3 89.45(12) . . ?
O1 Fe1 N3 175.43(12) . . ?
N4 Fe1 N3 95.57(13) . . ?
N1 Fe1 N6 94.69(13) . . ?
O2 Fe1 N6 172.94(12) . . ?
O1 Fe1 N6 90.07(12) . . ?
N4 Fe1 N6 80.66(13) . . ?
N3 Fe1 N6 89.73(12) . . ?
C1 O1 Fe1 127.9(2) . . ?
C19 O2 Fe1 125.8(2) . . ?
N2 N1 C11 113.9(3) . . ?
N2 N1 Fe1 118.3(2) . . ?
C11 N1 Fe1 127.5(2) . . ?
N1 N2 C14 110.6(3) . . ?
C18 N3 C14 118.8(3) . . ?
C18 N3 Fe1 129.9(3) . . ?
C14 N3 Fe1 111.3(2) . . ?
C29 N4 N5 116.3(3) . . ?
C29 N4 Fe1 127.1(3) . . ?
N5 N4 Fe1 116.5(2) . . ?
C32 N5 N4 109.9(3) . . ?
C36 N6 C32 119.7(3) . . ?
C36 N6 Fe1 130.0(3) . . ?
C32 N6 Fe1 110.1(3) . . ?
O1 C1 C2 116.6(3) . . ?
O1 C1 C12 125.1(3) . . ?
C2 C1 C12 118.4(3) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C5 C4 C13 119.8(4) . . ?
C5 C4 C3 122.3(4) . . ?
C13 C4 C3 117.9(4) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 C13 117.9(4) . . ?
C7 C8 C13 120.1(4) . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
N1 C11 C12 121.4(3) . . ?
N1 C11 C10 119.2(3) . . ?
C12 C11 C10 119.4(4) . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 C1 123.8(3) . . ?
C13 C12 C1 117.5(3) . . ?
C4 C13 C12 122.0(4) . . ?
C4 C13 C8 117.4(4) . . ?
C12 C13 C8 120.5(4) . . ?
N3 C14 N2 118.3(3) . . ?
N3 C14 C15 120.9(4) . . ?
N2 C14 C15 120.8(4) . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
N3 C18 C17 123.2(4) . . ?
N3 C18 H18A 118.4 . . ?
C17 C18 H18A 118.4 . . ?
O2 C19 C30 125.2(4) . . ?
O2 C19 C20 116.2(3) . . ?
C30 C19 C20 118.6(4) . . ?
C21 C20 C19 121.6(4) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C21 C22 C23 120.8(5) . . ?
C21 C22 C31 119.3(4) . . ?
C23 C22 C31 119.9(5) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 121.5(5) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C25 C26 C31 119.7(5) . . ?
C25 C26 C27 122.1(4) . . ?
C31 C26 C27 118.2(4) . . ?
C28 C27 C26 122.4(4) . . ?
C28 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
N4 C29 C28 120.0(4) . . ?
N4 C29 C30 121.1(3) . . ?
C28 C29 C30 118.9(4) . . ?
C19 C30 C31 118.7(4) . . ?
C19 C30 C29 123.0(3) . . ?
C31 C30 C29 118.3(4) . . ?
C26 C31 C22 118.2(4) . . ?
C26 C31 C30 121.3(4) . . ?
C22 C31 C30 120.5(4) . . ?
N5 C32 N6 120.0(4) . . ?
N5 C32 C33 120.9(4) . . ?
N6 C32 C33 119.0(4) . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
N6 C36 C35 122.6(4) . . ?
N6 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
Cl2 C37 Cl1 112.2(7) . . ?
Cl3A C37 Cl2A 124.0(9) . . ?
Cl2 C37 Cl3 112.7(6) . . ?
Cl1 C37 Cl3 103.5(6) . . ?
Cl3A C37 Cl1A 107.5(11) . . ?
Cl2A C37 Cl1A 118.2(9) . . ?
Cl2 C37 H37 109.4 . . ?
Cl1 C37 H37 109.4 . . ?
Cl3 C37 H37 109.4 . . ?

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
N1 Fe1 O2 C19 158.7(3) . . . . ?
O1 Fe1 O2 C19 64.5(3) . . . . ?
N4 Fe1 O2 C19 -24.5(3) . . . . ?
N3 Fe1 O2 C19 -120.0(3) . . . . ?
O2 Fe1 N1 N2 92.3(3) . . . . ?
O1 Fe1 N1 N2 -176.2(3) . . . . ?
N3 Fe1 N1 N2 3.2(3) . . . . ?
N6 Fe1 N1 N2 -85.8(3) . . . . ?
O2 Fe1 N1 C11 -92.8(3) . . . . ?
O1 Fe1 N1 C11 -1.4(3) . . . . ?
N3 Fe1 N1 C11 178.0(3) . . . . ?
N6 Fe1 N1 C11 89.0(3) . . . . ?
C11 N1 N2 C14 180.0(3) . . . . ?
Fe1 N1 N2 C14 -4.5(4) . . . . ?
C29 N4 N5 C32 160.4(3) . . . . ?
Fe1 N4 N5 C32 -16.4(4) . . . . ?
Fe1 O1 C1 C2 174.7(3) . . . . ?
Fe1 O1 C1 C12 -4.8(5) . . . . ?
O1 C1 C2 C3 178.3(4) . . . . ?
C12 C1 C2 C3 -2.1(6) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 -178.4(5) . . . . ?
C2 C3 C4 C13 2.1(7) . . . . ?
C13 C4 C5 C6 -0.6(9) . . . . ?
C3 C4 C5 C6 179.9(6) . . . . ?
C4 C5 C6 C7 -0.7(10) . . . . ?
C5 C6 C7 C8 1.7(9) . . . . ?
C6 C7 C8 C9 177.3(5) . . . . ?
C6 C7 C8 C13 -1.4(8) . . . . ?
C7 C8 C9 C10 -179.3(5) . . . . ?
C13 C8 C9 C10 -0.6(8) . . . . ?
C8 C9 C10 C11 -1.8(8) . . . . ?
N2 N1 C11 C12 175.2(3) . . . . ?
Fe1 N1 C11 C12 0.2(5) . . . . ?
N2 N1 C11 C10 -5.5(5) . . . . ?
Fe1 N1 C11 C10 179.4(3) . . . . ?
C9 C10 C11 N1 -177.7(4) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
N1 C11 C12 C13 -179.7(3) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
N1 C11 C12 C1 -0.3(6) . . . . ?
C10 C11 C12 C1 -179.6(4) . . . . ?
O1 C1 C12 C11 2.8(6) . . . . ?
C2 C1 C12 C11 -176.8(4) . . . . ?
O1 C1 C12 C13 -177.8(3) . . . . ?
C2 C1 C12 C13 2.6(5) . . . . ?
C5 C4 C13 C12 179.0(4) . . . . ?
C3 C4 C13 C12 -1.5(7) . . . . ?
C5 C4 C13 C8 0.9(7) . . . . ?
C3 C4 C13 C8 -179.5(4) . . . . ?
C11 C12 C13 C4 178.6(4) . . . . ?
C1 C12 C13 C4 -0.9(6) . . . . ?
C11 C12 C13 C8 -3.4(6) . . . . ?
C1 C12 C13 C8 177.1(4) . . . . ?
C9 C8 C13 C4 -178.7(4) . . . . ?
C7 C8 C13 C4 0.0(7) . . . . ?
C9 C8 C13 C12 3.2(6) . . . . ?
C7 C8 C13 C12 -178.1(4) . . . . ?
C18 N3 C14 N2 179.9(4) . . . . ?
Fe1 N3 C14 N2 -1.2(5) . . . . ?
C18 N3 C14 C15 -1.2(6) . . . . ?
Fe1 N3 C14 C15 177.8(4) . . . . ?
N1 N2 C14 N3 3.6(5) . . . . ?
N1 N2 C14 C15 -175.3(4) . . . . ?
N3 C14 C15 C16 0.2(7) . . . . ?
N2 C14 C15 C16 179.1(4) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C14 N3 C18 C17 1.5(6) . . . . ?
Fe1 N3 C18 C17 -177.2(3) . . . . ?
C16 C17 C18 N3 -0.8(7) . . . . ?
Fe1 O2 C19 C30 16.5(5) . . . . ?
Fe1 O2 C19 C20 -165.4(3) . . . . ?
O2 C19 C20 C21 176.0(4) . . . . ?
C30 C19 C20 C21 -5.8(6) . . . . ?
C19 C20 C21 C22 3.9(7) . . . . ?
C20 C21 C22 C23 179.2(5) . . . . ?
C20 C21 C22 C31 0.8(7) . . . . ?
C21 C22 C23 C24 -177.9(5) . . . . ?
C31 C22 C23 C24 0.4(8) . . . . ?
C22 C23 C24 C25 2.0(9) . . . . ?
C23 C24 C25 C26 -2.2(9) . . . . ?
C24 C25 C26 C31 -0.2(8) . . . . ?
C24 C25 C26 C27 179.4(5) . . . . ?
C25 C26 C27 C28 179.6(5) . . . . ?
C31 C26 C27 C28 -0.8(7) . . . . ?
C26 C27 C28 C29 -2.5(8) . . . . ?
N5 N4 C29 C28 -7.4(5) . . . . ?
Fe1 N4 C29 C28 168.9(3) . . . . ?
N5 N4 C29 C30 174.2(3) . . . . ?
Fe1 N4 C29 C30 -9.5(5) . . . . ?
C27 C28 C29 N4 -174.0(4) . . . . ?
C27 C28 C29 C30 4.4(7) . . . . ?
O2 C19 C30 C31 -179.0(3) . . . . ?
C20 C19 C30 C31 2.9(5) . . . . ?
O2 C19 C30 C29 3.8(6) . . . . ?
C20 C19 C30 C29 -174.3(4) . . . . ?
N4 C29 C30 C19 -7.3(6) . . . . ?
C28 C29 C30 C19 174.3(4) . . . . ?
N4 C29 C30 C31 175.5(3) . . . . ?
C28 C29 C30 C31 -2.9(5) . . . . ?
C25 C26 C31 C22 2.5(6) . . . . ?
C27 C26 C31 C22 -177.1(4) . . . . ?
C25 C26 C31 C30 -178.1(4) . . . . ?
C27 C26 C31 C30 2.3(6) . . . . ?
C21 C22 C31 C26 175.7(4) . . . . ?
C23 C22 C31 C26 -2.6(6) . . . . ?
C21 C22 C31 C30 -3.6(6) . . . . ?
C23 C22 C31 C30 178.0(4) . . . . ?
C19 C30 C31 C26 -177.7(4) . . . . ?
C29 C30 C31 C26 -0.4(6) . . . . ?
C19 C30 C31 C22 1.7(6) . . . . ?
C29 C30 C31 C22 179.0(4) . . . . ?
N4 N5 C32 N6 6.0(5) . . . . ?
N4 N5 C32 C33 -171.0(3) . . . . ?
C36 N6 C32 N5 -170.1(3) . . . . ?
Fe1 N6 C32 N5 6.3(4) . . . . ?
C36 N6 C32 C33 6.9(5) . . . . ?
Fe1 N6 C32 C33 -176.6(3) . . . . ?
N5 C32 C33 C34 171.0(4) . . . . ?
N6 C32 C33 C34 -6.0(6) . . . . ?
C32 C33 C34 C35 2.4(7) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C32 N6 C36 C35 -4.2(6) . . . . ?
Fe1 N6 C36 C35 -179.9(3) . . . . ?
C34 C35 C36 N6 0.5(7) . . . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_d1780_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1911792'
loop_
_audit_author_name
_audit_author_address
'Alan J. Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 Co N6 O2, C H Cl3'
_chemical_formula_sum            'C37 H23 Cl3 Co N6 O2'
_chemical_formula_weight         748.89

# start Validation Reply Form 
_vrf_PLAT606_d1780_a_sq          
; 
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info 
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly CHCl3/pentane). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity [337 A**3]. In the final cycles of refinement, 
this contribution [126 electrons] to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by St\"ahler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). <i>Acta Cryst.</i> <b>D65</b>, 148--155. 
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
St\"ahler, R., N\"ather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27. 
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8117(4)
_cell_length_b                   15.1002(8)
_cell_length_c                   15.6455(8)
_cell_angle_alpha                63.6340(10)
_cell_angle_beta                 83.957(2)
_cell_angle_gamma                78.009(2)
_cell_volume                     1824.31(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.04

_exptl_crystal_description       Block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             762
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45917
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.453
_diffrn_reflns_theta_max         27.643
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8468
_reflns_number_gt                5777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+0.8524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8468
_refine_ls_number_parameters     455
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.40782(4) 0.80368(3) 0.36966(3) 0.01821(11) Uani 1 1 d . . . . .
O1 O 0.62069(19) 0.75626(14) 0.39634(13) 0.0201(4) Uani 1 1 d . . . . .
O2 O 0.4526(2) 0.92618(13) 0.27276(12) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.3706(2) 0.86227(16) 0.45658(15) 0.0188(5) Uani 1 1 d . . . . .
N2 N 0.2266(2) 0.91044(17) 0.46064(16) 0.0235(5) Uani 1 1 d . . . . .
N3 N 0.1928(2) 0.85598(16) 0.34592(15) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.4294(2) 0.74041(16) 0.28797(15) 0.0186(5) Uani 1 1 d . . . . .
N5 N 0.3683(3) 0.65266(17) 0.32366(16) 0.0240(5) Uani 1 1 d . . . . .
N6 N 0.3620(2) 0.67707(16) 0.46168(15) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.6937(3) 0.75863(19) 0.46146(18) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.8522(3) 0.7071(2) 0.47407(19) 0.0229(6) Uani 1 1 d . . . . .
H2A H 0.8930 0.6727 0.4361 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9446(3) 0.7060(2) 0.5378(2) 0.0274(6) Uani 1 1 d . . . . .
H3A H 1.0485 0.6705 0.5442 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8897(3) 0.7571(2) 0.5961(2) 0.0253(6) Uani 1 1 d . . . . .
C5 C 0.9855(3) 0.7583(2) 0.6609(2) 0.0326(7) Uani 1 1 d . . . . .
H5A H 1.0899 0.7237 0.6669 0.039 Uiso 1 1 calc R U . . .
C6 C 0.9320(3) 0.8087(2) 0.7166(2) 0.0353(7) Uani 1 1 d . . . . .
H6A H 0.9994 0.8085 0.7602 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7813(3) 0.8589(2) 0.7087(2) 0.0306(7) Uani 1 1 d . . . . .
H7A H 0.7453 0.8942 0.7464 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6796(3) 0.8586(2) 0.64507(19) 0.0240(6) Uani 1 1 d . . . . .
C9 C 0.5236(3) 0.9081(2) 0.6386(2) 0.0294(7) Uani 1 1 d . . . . .
H9A H 0.4875 0.9424 0.6772 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4243(3) 0.9077(2) 0.5783(2) 0.0278(6) Uani 1 1 d . . . . .
H10A H 0.3194 0.9402 0.5767 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4744(3) 0.8593(2) 0.51723(18) 0.0209(6) Uani 1 1 d . . . . .
C12 C 0.6308(3) 0.80869(19) 0.52091(18) 0.0181(5) Uani 1 1 d . . . . .
C13 C 0.7330(3) 0.8078(2) 0.58709(18) 0.0207(6) Uani 1 1 d . . . . .
C14 C 0.1322(3) 0.9073(2) 0.39836(19) 0.0224(6) Uani 1 1 d . . . . .
C15 C -0.0233(3) 0.9556(2) 0.3890(2) 0.0280(6) Uani 1 1 d . . . . .
H15A H -0.0648 0.9911 0.4259 0.034 Uiso 1 1 calc R U . . .
C16 C -0.1149(3) 0.9509(2) 0.3259(2) 0.0288(7) Uani 1 1 d . . . . .
H16A H -0.2203 0.9838 0.3183 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0527(3) 0.8980(2) 0.2732(2) 0.0262(6) Uani 1 1 d . . . . .
H17A H -0.1149 0.8938 0.2295 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1009(3) 0.8514(2) 0.28524(19) 0.0226(6) Uani 1 1 d . . . . .
H18A H 0.1432 0.8149 0.2494 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5327(3) 0.9342(2) 0.19470(18) 0.0196(6) Uani 1 1 d . . . . .
C20 C 0.5861(3) 1.0263(2) 0.14200(19) 0.0240(6) Uani 1 1 d . . . . .
H20A H 0.5557 1.0783 0.1622 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6795(3) 1.0427(2) 0.06349(19) 0.0263(6) Uani 1 1 d . . . . .
H21A H 0.7162 1.1045 0.0314 0.032 Uiso 1 1 calc R U . . .
C22 C 0.7227(3) 0.9680(2) 0.02898(19) 0.0261(6) Uani 1 1 d . . . . .
C23 C 0.8224(3) 0.9818(2) -0.0505(2) 0.0334(7) Uani 1 1 d . . . . .
H23A H 0.8657 1.0413 -0.0806 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8583(4) 0.9111(3) -0.0854(2) 0.0367(8) Uani 1 1 d . . . . .
H24A H 0.9268 0.9212 -0.1387 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7941(3) 0.8251(2) -0.0426(2) 0.0334(7) Uani 1 1 d . . . . .
H25A H 0.8173 0.7771 -0.0681 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6964(3) 0.8068(2) 0.03698(19) 0.0259(6) Uani 1 1 d . . . . .
C27 C 0.6289(3) 0.7188(2) 0.0811(2) 0.0310(7) Uani 1 1 d . . . . .
H27A H 0.6486 0.6723 0.0540 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5375(3) 0.6990(2) 0.1603(2) 0.0278(6) Uani 1 1 d . . . . .
H28A H 0.4931 0.6399 0.1867 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5066(3) 0.7663(2) 0.20537(18) 0.0201(6) Uani 1 1 d . . . . .
C30 C 0.5665(3) 0.8593(2) 0.16089(18) 0.0197(5) Uani 1 1 d . . . . .
C31 C 0.6618(3) 0.8784(2) 0.07583(18) 0.0219(6) Uani 1 1 d . . . . .
C32 C 0.3418(3) 0.6198(2) 0.41713(19) 0.0220(6) Uani 1 1 d . . . . .
C33 C 0.2993(3) 0.5240(2) 0.4729(2) 0.0286(6) Uani 1 1 d . . . . .
H33A H 0.2761 0.4860 0.4428 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2923(3) 0.4874(2) 0.5694(2) 0.0304(7) Uani 1 1 d . . . . .
H34A H 0.2665 0.4229 0.6070 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3231(3) 0.5444(2) 0.6143(2) 0.0276(6) Uani 1 1 d . . . . .
H35A H 0.3205 0.5186 0.6819 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3569(3) 0.6378(2) 0.55831(19) 0.0229(6) Uani 1 1 d . . . . .
H36A H 0.3777 0.6766 0.5882 0.028 Uiso 1 1 calc R U . . .
C37 C 0.1260(4) 0.6176(2) 0.2096(2) 0.0511(10) Uani 1 1 d D . . . .
H37 H 0.2101 0.6246 0.2431 0.061 Uiso 1 1 calc R U . A 1
Cl1 Cl 0.1120(2) 0.49193(12) 0.25590(14) 0.0959(7) Uani 0.790(3) 1 d D . P B 1
Cl1A Cl 0.2260(16) 0.5097(8) 0.1965(11) 0.193(6) Uiso 0.210(3) 1 d D . P B 2
Cl2 Cl 0.16436(18) 0.67037(15) 0.08809(9) 0.0753(6) Uani 0.790(3) 1 d D . P B 1
Cl2A Cl 0.1180(10) 0.7259(5) 0.1062(5) 0.100(3) Uiso 0.210(3) 1 d D . P B 2
Cl3 Cl -0.05557(14) 0.68290(12) 0.23309(10) 0.0620(5) Uani 0.790(3) 1 d D . P B
1
Cl3A Cl -0.0244(9) 0.5843(8) 0.2815(6) 0.127(3) Uiso 0.210(3) 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.882(2) . ?
Co1 O1 1.8833(17) . ?
Co1 O2 1.8873(18) . ?
Co1 N1 1.896(2) . ?
Co1 N3 1.902(2) . ?
Co1 N6 1.909(2) . ?
O1 C1 1.278(3) . ?
O2 C19 1.314(3) . ?
N1 N2 1.336(3) . ?
N1 C11 1.366(3) . ?
N2 C14 1.368(3) . ?
N3 C18 1.343(3) . ?
N3 C14 1.363(3) . ?
N4 C29 1.328(3) . ?
N4 N5 1.390(3) . ?
N5 C32 1.331(3) . ?
N6 C36 1.356(3) . ?
N6 C32 1.376(3) . ?
C1 C2 1.437(3) . ?
C1 C12 1.444(3) . ?
C2 C3 1.345(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.428(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(4) . ?
C4 C13 1.420(4) . ?
C5 C6 1.384(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.373(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.410(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.412(4) . ?
C8 C13 1.419(4) . ?
C9 C10 1.355(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.429(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.423(3) . ?
C12 C13 1.436(4) . ?
C14 C15 1.401(4) . ?
C15 C16 1.373(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.416(4) . ?
C19 C30 1.418(4) . ?
C20 C21 1.360(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.424(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.406(4) . ?
C22 C31 1.413(4) . ?
C23 C24 1.372(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.423(4) . ?
C26 C31 1.427(4) . ?
C27 C28 1.354(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.444(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.447(4) . ?
C30 C31 1.444(4) . ?
C32 C33 1.424(4) . ?
C33 C34 1.358(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.407(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.366(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 Cl3A 1.653(6) . ?
C37 Cl2A 1.710(6) . ?
C37 Cl2 1.730(3) . ?
C37 Cl1 1.731(3) . ?
C37 Cl1A 1.771(7) . ?
C37 Cl3 1.792(4) . ?
C37 H37 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 O1 88.53(8) . . ?
N4 Co1 O2 94.04(9) . . ?
O1 Co1 O2 90.20(8) . . ?
N4 Co1 N1 175.01(9) . . ?
O1 Co1 N1 94.84(8) . . ?
O2 Co1 N1 89.64(8) . . ?
N4 Co1 N3 94.41(9) . . ?
O1 Co1 N3 176.99(9) . . ?
O2 Co1 N3 88.98(8) . . ?
N1 Co1 N3 82.27(9) . . ?
N4 Co1 N6 82.45(9) . . ?
O1 Co1 N6 90.28(8) . . ?
O2 Co1 N6 176.44(8) . . ?
N1 Co1 N6 93.83(9) . . ?
N3 Co1 N6 90.71(9) . . ?
C1 O1 Co1 126.66(16) . . ?
C19 O2 Co1 124.03(17) . . ?
N2 N1 C11 115.9(2) . . ?
N2 N1 Co1 116.85(16) . . ?
C11 N1 Co1 127.20(17) . . ?
N1 N2 C14 111.0(2) . . ?
C18 N3 C14 119.1(2) . . ?
C18 N3 Co1 129.53(18) . . ?
C14 N3 Co1 111.35(17) . . ?
C29 N4 N5 118.0(2) . . ?
C29 N4 Co1 126.78(18) . . ?
N5 N4 Co1 114.95(16) . . ?
C32 N5 N4 110.2(2) . . ?
C36 N6 C32 119.7(2) . . ?
C36 N6 Co1 129.95(19) . . ?
C32 N6 Co1 110.21(17) . . ?
O1 C1 C2 115.6(2) . . ?
O1 C1 C12 125.6(2) . . ?
C2 C1 C12 118.8(2) . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C13 119.7(3) . . ?
C5 C4 C3 121.7(2) . . ?
C13 C4 C3 118.5(2) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 C13 120.1(2) . . ?
C9 C8 C13 119.2(2) . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
N1 C11 C12 121.3(2) . . ?
N1 C11 C10 119.1(2) . . ?
C12 C11 C10 119.5(2) . . ?
C11 C12 C13 118.3(2) . . ?
C11 C12 C1 124.0(2) . . ?
C13 C12 C1 117.8(2) . . ?
C8 C13 C4 118.1(2) . . ?
C8 C13 C12 120.4(2) . . ?
C4 C13 C12 121.5(2) . . ?
N3 C14 N2 118.5(2) . . ?
N3 C14 C15 120.9(2) . . ?
N2 C14 C15 120.6(2) . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
N3 C18 C17 122.3(2) . . ?
N3 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
O2 C19 C20 115.6(2) . . ?
O2 C19 C30 125.0(2) . . ?
C20 C19 C30 119.4(2) . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 H20A 118.9 . . ?
C19 C20 H20A 118.9 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C31 119.7(3) . . ?
C23 C22 C21 121.8(3) . . ?
C31 C22 C21 118.6(2) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C26 121.7(3) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C25 C26 C27 122.0(3) . . ?
C25 C26 C31 119.4(3) . . ?
C27 C26 C31 118.6(2) . . ?
C28 C27 C26 122.4(3) . . ?
C28 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
N4 C29 C28 119.7(2) . . ?
N4 C29 C30 121.4(2) . . ?
C28 C29 C30 118.9(2) . . ?
C19 C30 C31 118.0(2) . . ?
C19 C30 C29 123.5(2) . . ?
C31 C30 C29 118.5(2) . . ?
C22 C31 C26 118.4(2) . . ?
C22 C31 C30 121.0(2) . . ?
C26 C31 C30 120.5(3) . . ?
N5 C32 N6 119.7(2) . . ?
N5 C32 C33 121.1(3) . . ?
N6 C32 C33 119.1(2) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C36 C35 C34 118.4(3) . . ?
C36 C35 H35A 120.8 . . ?
C34 C35 H35A 120.8 . . ?
N6 C36 C35 122.5(3) . . ?
N6 C36 H36A 118.8 . . ?
C35 C36 H36A 118.8 . . ?
Cl3A C37 Cl2A 124.4(5) . . ?
Cl2 C37 Cl1 113.1(2) . . ?
Cl3A C37 Cl1A 107.0(6) . . ?
Cl2A C37 Cl1A 113.4(6) . . ?
Cl2 C37 Cl3 109.2(2) . . ?
Cl1 C37 Cl3 107.28(19) . . ?
Cl2 C37 H37 109.1 . . ?
Cl1 C37 H37 109.1 . . ?
Cl3 C37 H37 109.1 . . ?

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
N4 Co1 O1 C1 -169.5(2) . . . . ?
O2 Co1 O1 C1 96.4(2) . . . . ?
N1 Co1 O1 C1 6.8(2) . . . . ?
N6 Co1 O1 C1 -87.1(2) . . . . ?
N4 Co1 O2 C19 -23.8(2) . . . . ?
O1 Co1 O2 C19 64.74(19) . . . . ?
N1 Co1 O2 C19 159.57(19) . . . . ?
N3 Co1 O2 C19 -118.16(19) . . . . ?
O1 Co1 N1 N2 178.10(18) . . . . ?
O2 Co1 N1 N2 87.93(18) . . . . ?
N3 Co1 N1 N2 -1.09(18) . . . . ?
N6 Co1 N1 N2 -91.29(19) . . . . ?
O1 Co1 N1 C11 -3.2(2) . . . . ?
O2 Co1 N1 C11 -93.3(2) . . . . ?
N3 Co1 N1 C11 177.6(2) . . . . ?
N6 Co1 N1 C11 87.4(2) . . . . ?
C11 N1 N2 C14 -178.9(2) . . . . ?
Co1 N1 N2 C14 -0.1(3) . . . . ?
O1 Co1 N4 C29 -68.7(2) . . . . ?
O2 Co1 N4 C29 21.4(2) . . . . ?
N3 Co1 N4 C29 110.7(2) . . . . ?
N6 Co1 N4 C29 -159.1(2) . . . . ?
O1 Co1 N4 N5 105.36(17) . . . . ?
O2 Co1 N4 N5 -164.54(16) . . . . ?
N3 Co1 N4 N5 -75.25(17) . . . . ?
N6 Co1 N4 N5 14.88(16) . . . . ?
C29 N4 N5 C32 159.4(2) . . . . ?
Co1 N4 N5 C32 -15.2(3) . . . . ?
Co1 O1 C1 C2 173.11(17) . . . . ?
Co1 O1 C1 C12 -7.5(4) . . . . ?
O1 C1 C2 C3 177.9(3) . . . . ?
C12 C1 C2 C3 -1.6(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 -178.5(3) . . . . ?
C2 C3 C4 C13 1.4(4) . . . . ?
C13 C4 C5 C6 -0.5(5) . . . . ?
C3 C4 C5 C6 179.4(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C6 C7 C8 C9 178.4(3) . . . . ?
C6 C7 C8 C13 -1.2(4) . . . . ?
C7 C8 C9 C10 -179.4(3) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C11 -1.6(5) . . . . ?
N2 N1 C11 C12 178.9(2) . . . . ?
Co1 N1 C11 C12 0.1(4) . . . . ?
N2 N1 C11 C10 -0.8(4) . . . . ?
Co1 N1 C11 C10 -179.6(2) . . . . ?
C9 C10 C11 N1 -178.9(3) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
N1 C11 C12 C13 -179.4(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
N1 C11 C12 C1 1.1(4) . . . . ?
C10 C11 C12 C1 -179.2(2) . . . . ?
O1 C1 C12 C11 2.8(4) . . . . ?
C2 C1 C12 C11 -177.9(2) . . . . ?
O1 C1 C12 C13 -176.7(2) . . . . ?
C2 C1 C12 C13 2.6(4) . . . . ?
C7 C8 C13 C4 0.7(4) . . . . ?
C9 C8 C13 C4 -178.9(3) . . . . ?
C7 C8 C13 C12 -178.9(3) . . . . ?
C9 C8 C13 C12 1.5(4) . . . . ?
C5 C4 C13 C8 0.1(4) . . . . ?
C3 C4 C13 C8 -179.8(3) . . . . ?
C5 C4 C13 C12 179.7(3) . . . . ?
C3 C4 C13 C12 -0.2(4) . . . . ?
C11 C12 C13 C8 -1.7(4) . . . . ?
C1 C12 C13 C8 177.8(2) . . . . ?
C11 C12 C13 C4 178.7(2) . . . . ?
C1 C12 C13 C4 -1.8(4) . . . . ?
C18 N3 C14 N2 179.3(2) . . . . ?
Co1 N3 C14 N2 -2.7(3) . . . . ?
C18 N3 C14 C15 -0.5(4) . . . . ?
Co1 N3 C14 C15 177.4(2) . . . . ?
N1 N2 C14 N3 1.9(3) . . . . ?
N1 N2 C14 C15 -178.3(2) . . . . ?
N3 C14 C15 C16 -0.1(4) . . . . ?
N2 C14 C15 C16 -180.0(3) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C14 N3 C18 C17 0.8(4) . . . . ?
Co1 N3 C18 C17 -176.8(2) . . . . ?
C16 C17 C18 N3 -0.3(4) . . . . ?
Co1 O2 C19 C20 -165.34(17) . . . . ?
Co1 O2 C19 C30 15.2(3) . . . . ?
O2 C19 C20 C21 175.3(2) . . . . ?
C30 C19 C20 C21 -5.2(4) . . . . ?
C19 C20 C21 C22 2.4(4) . . . . ?
C20 C21 C22 C23 -178.3(3) . . . . ?
C20 C21 C22 C31 2.4(4) . . . . ?
C31 C22 C23 C24 2.0(4) . . . . ?
C21 C22 C23 C24 -177.4(3) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
C24 C25 C26 C27 179.5(3) . . . . ?
C24 C25 C26 C31 -0.3(4) . . . . ?
C25 C26 C27 C28 177.9(3) . . . . ?
C31 C26 C27 C28 -2.3(4) . . . . ?
C26 C27 C28 C29 -1.3(4) . . . . ?
N5 N4 C29 C28 -5.9(3) . . . . ?
Co1 N4 C29 C28 167.98(19) . . . . ?
N5 N4 C29 C30 176.6(2) . . . . ?
Co1 N4 C29 C30 -9.5(3) . . . . ?
C27 C28 C29 N4 -173.5(3) . . . . ?
C27 C28 C29 C30 4.1(4) . . . . ?
O2 C19 C30 C31 -177.4(2) . . . . ?
C20 C19 C30 C31 3.2(4) . . . . ?
O2 C19 C30 C29 4.6(4) . . . . ?
C20 C19 C30 C29 -174.9(2) . . . . ?
N4 C29 C30 C19 -7.7(4) . . . . ?
C28 C29 C30 C19 174.8(2) . . . . ?
N4 C29 C30 C31 174.3(2) . . . . ?
C28 C29 C30 C31 -3.3(4) . . . . ?
C23 C22 C31 C26 -3.7(4) . . . . ?
C21 C22 C31 C26 175.6(2) . . . . ?
C23 C22 C31 C30 176.4(3) . . . . ?
C21 C22 C31 C30 -4.3(4) . . . . ?
C25 C26 C31 C22 2.9(4) . . . . ?
C27 C26 C31 C22 -176.9(3) . . . . ?
C25 C26 C31 C30 -177.2(3) . . . . ?
C27 C26 C31 C30 3.0(4) . . . . ?
C19 C30 C31 C22 1.5(4) . . . . ?
C29 C30 C31 C22 179.6(2) . . . . ?
C19 C30 C31 C26 -178.4(2) . . . . ?
C29 C30 C31 C26 -0.3(4) . . . . ?
N4 N5 C32 N6 5.9(3) . . . . ?
N4 N5 C32 C33 -171.3(2) . . . . ?
C36 N6 C32 N5 -170.6(2) . . . . ?
Co1 N6 C32 N5 5.7(3) . . . . ?
C36 N6 C32 C33 6.7(3) . . . . ?
Co1 N6 C32 C33 -177.07(19) . . . . ?
N5 C32 C33 C34 171.7(3) . . . . ?
N6 C32 C33 C34 -5.5(4) . . . . ?
C32 C33 C34 C35 1.5(4) . . . . ?
C33 C34 C35 C36 1.3(4) . . . . ?
C32 N6 C36 C35 -4.0(4) . . . . ?
Co1 N6 C36 C35 -179.39(19) . . . . ?
C34 C35 C36 N6 -0.1(4) . . . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.074



