# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_wl152
_database_code_depnum_ccdc_archive 'CCDC 2009196'
loop_
_audit_author_name
_audit_author_address
'Qiuming Liang'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H76 Cl2 Fe2 N4, C4 H10 O'
_chemical_formula_sum            'C64 H86 Cl2 Fe2 N4 O'
_chemical_formula_weight         1109.96

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1107(7)
_cell_length_b                   13.5638(9)
_cell_length_c                   13.8531(10)
_cell_angle_alpha                61.794(3)
_cell_angle_beta                 68.888(3)
_cell_angle_gamma                79.987(4)
_cell_volume                     1561.82(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7092
_cell_measurement_theta_min      2.159
_cell_measurement_theta_max      27.562

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24503
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7092
_reflns_number_gt                5131
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+0.3940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7092
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.87162(3) 0.93541(2) 0.59732(2) 0.02586(9) Uani 1 1 d . . . . .
Cl1 Cl 1.11208(5) 0.89122(4) 0.56128(4) 0.03415(13) Uani 1 1 d . . . . .
N1 N 0.74700(15) 0.81899(12) 0.62866(12) 0.0250(3) Uani 1 1 d . . . . .
C1 C 0.63274(18) 0.79928(15) 0.72282(15) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.74935(15) 0.91322(12) 0.75402(12) 0.0250(3) Uani 1 1 d . . . . .
C2 C 0.5173(2) 0.72941(17) 0.76040(17) 0.0338(5) Uani 1 1 d . . . . .
H2A H 0.516189 0.692933 0.716669 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4080(2) 0.71442(18) 0.85912(19) 0.0424(5) Uani 1 1 d . . . . .
H3A H 0.331015 0.667694 0.883361 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4077(2) 0.76713(18) 0.92549(18) 0.0414(5) Uani 1 1 d . . . . .
H4A H 0.329913 0.755888 0.993572 0.050 Uiso 1 1 calc R U . . .
C5 C 0.51658(19) 0.83401(17) 0.89415(16) 0.0322(4) Uani 1 1 d . . . . .
H5A H 0.514543 0.868306 0.940661 0.039 Uiso 1 1 calc R U . . .
C6 C 0.63317(18) 0.85262(15) 0.79216(15) 0.0245(4) Uani 1 1 d . . . . .
C7 C 0.77023(18) 0.75183(16) 0.56903(16) 0.0283(4) Uani 1 1 d . . . . .
C8 C 0.8189(2) 0.64059(17) 0.61950(19) 0.0405(5) Uani 1 1 d . . . . .
C9 C 0.8462(3) 0.5791(2) 0.5582(2) 0.0550(7) Uani 1 1 d . . . . .
H9A H 0.879500 0.504263 0.590001 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8262(3) 0.6234(2) 0.4524(3) 0.0615(7) Uani 1 1 d . . . . .
H10A H 0.844589 0.579030 0.412620 0.074 Uiso 1 1 calc R U . . .
C11 C 0.7792(2) 0.7328(2) 0.4036(2) 0.0480(6) Uani 1 1 d . . . . .
H11A H 0.766384 0.762835 0.330179 0.058 Uiso 1 1 calc R U . . .
C12 C 0.75062(19) 0.79902(17) 0.46072(17) 0.0321(4) Uani 1 1 d . . . . .
C13 C 0.8461(3) 0.58928(19) 0.7341(2) 0.0542(7) Uani 1 1 d . . . . .
H13A H 0.806557 0.641923 0.769496 0.065 Uiso 1 1 calc R U . . .
C14 C 1.0041(3) 0.5772(2) 0.7185(2) 0.0646(7) Uani 1 1 d . . . . .
H14A H 1.017913 0.543736 0.794241 0.097 Uiso 1 1 calc R U . . .
H14B H 1.047448 0.528917 0.680287 0.097 Uiso 1 1 calc R U . . .
H14C H 1.048709 0.651033 0.670786 0.097 Uiso 1 1 calc R U . . .
C15 C 0.7713(4) 0.4779(3) 0.8184(3) 0.1084(13) Uani 1 1 d . . . . .
H15A H 0.792146 0.448148 0.891123 0.163 Uiso 1 1 calc R U . . .
H15B H 0.668787 0.488819 0.833419 0.163 Uiso 1 1 calc R U . . .
H15C H 0.804817 0.424958 0.785069 0.163 Uiso 1 1 calc R U . . .
C16 C 0.6923(2) 0.91625(18) 0.40915(17) 0.0363(5) Uani 1 1 d . . . . .
H16A H 0.701943 0.955836 0.451525 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7730(3) 0.9837(2) 0.2814(2) 0.0713(8) Uani 1 1 d . . . . .
H17A H 0.730997 1.058558 0.252453 0.107 Uiso 1 1 calc R U . . .
H17B H 0.872517 0.989995 0.271704 0.107 Uiso 1 1 calc R U . . .
H17C H 0.767283 0.945772 0.237788 0.107 Uiso 1 1 calc R U . . .
C18 C 0.5336(2) 0.9116(2) 0.4283(2) 0.0572(7) Uani 1 1 d . . . . .
H18A H 0.496766 0.987864 0.394636 0.086 Uiso 1 1 calc R U . . .
H18B H 0.520420 0.869725 0.391036 0.086 Uiso 1 1 calc R U . . .
H18C H 0.482382 0.874396 0.511387 0.086 Uiso 1 1 calc R U . . .
C19 C 0.77509(18) 0.94552(17) 0.83062(16) 0.0296(4) Uani 1 1 d . . . . .
C20 C 0.8288(2) 0.86495(19) 0.91811(17) 0.0390(5) Uani 1 1 d . . . . .
C21 C 0.8563(2) 0.8988(2) 0.98976(19) 0.0512(6) Uani 1 1 d . . . . .
H21A H 0.891167 0.845518 1.050351 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8342(2) 1.0073(3) 0.9750(2) 0.0537(7) Uani 1 1 d . . . . .
H22A H 0.853211 1.028160 1.025175 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7842(2) 1.0856(2) 0.88705(19) 0.0449(6) Uani 1 1 d . . . . .
H23A H 0.770577 1.160726 0.876524 0.054 Uiso 1 1 calc R U . . .
C24 C 0.75334(19) 1.05685(18) 0.81332(17) 0.0328(5) Uani 1 1 d . . . . .
C25 C 0.8606(2) 0.7461(2) 0.9340(2) 0.0521(6) Uani 1 1 d . . . . .
H25A H 0.836003 0.739749 0.873432 0.063 Uiso 1 1 calc R U . . .
C26 C 1.0190(3) 0.7177(2) 0.9159(2) 0.0668(8) Uani 1 1 d . . . . .
H26A H 1.035676 0.640281 0.926886 0.100 Uiso 1 1 calc R U . . .
H26B H 1.074755 0.768359 0.837381 0.100 Uiso 1 1 calc R U . . .
H26C H 1.047505 0.726323 0.972069 0.100 Uiso 1 1 calc R U . . .
C27 C 0.7711(3) 0.6604(3) 1.0518(3) 0.0940(11) Uani 1 1 d . . . . .
H27A H 0.795365 0.584930 1.058087 0.141 Uiso 1 1 calc R U . . .
H27B H 0.790357 0.666381 1.113343 0.141 Uiso 1 1 calc R U . . .
H27C H 0.670360 0.675106 1.059495 0.141 Uiso 1 1 calc R U . . .
C28 C 0.6956(2) 1.14532(18) 0.72022(18) 0.0379(5) Uani 1 1 d . . . . .
H28A H 0.686772 1.111058 0.672818 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7962(3) 1.2455(2) 0.6392(2) 0.0596(7) Uani 1 1 d . . . . .
H29A H 0.755414 1.301106 0.580022 0.089 Uiso 1 1 calc R U . . .
H29B H 0.809215 1.279297 0.683931 0.089 Uiso 1 1 calc R U . . .
H29C H 0.888045 1.220154 0.601783 0.089 Uiso 1 1 calc R U . . .
C30 C 0.5468(2) 1.1824(2) 0.7743(2) 0.0578(7) Uani 1 1 d . . . . .
H30A H 0.510789 1.239787 0.712937 0.087 Uiso 1 1 calc R U . . .
H30B H 0.483037 1.117932 0.820393 0.087 Uiso 1 1 calc R U . . .
H30C H 0.551636 1.213294 0.824254 0.087 Uiso 1 1 calc R U . . .
O1 O 0.4747(5) 0.5292(3) 0.4892(6) 0.0536(12) Uani 0.5 1 d . . P A -1
C31 C 0.4457(10) 0.4973(8) 0.6032(8) 0.081(3) Uani 0.5 1 d . . P A -1
H31A H 0.533674 0.474984 0.619696 0.098 Uiso 0.5 1 d R U P A -1
H31B H 0.382864 0.434414 0.649896 0.098 Uiso 0.5 1 d R U P A -1
C32 C 0.5433(9) 0.4466(8) 0.4502(12) 0.091(4) Uani 0.5 1 d . . P A -1
H32A H 0.490965 0.377871 0.496446 0.109 Uiso 0.5 1 d R U P A -1
H32B H 0.635015 0.431941 0.460276 0.109 Uiso 0.5 1 d R U P A -1
C33 C 0.3860(10) 0.5931(7) 0.6318(8) 0.092(3) Uani 0.5 1 d . . P A -1
H33A H 0.369869 0.569721 0.712206 0.138 Uiso 0.5 1 d R U P A -1
H33B H 0.449558 0.655631 0.585686 0.138 Uiso 0.5 1 d R U P A -1
H33C H 0.297499 0.614721 0.616136 0.138 Uiso 0.5 1 d R U P A -1
C34 C 0.5663(10) 0.4836(9) 0.3311(8) 0.101(3) Uani 0.5 1 d . . P A -1
H34A H 0.615204 0.426852 0.308338 0.151 Uiso 0.5 1 d R U P A -1
H34B H 0.474774 0.496882 0.320818 0.151 Uiso 0.5 1 d R U P A -1
H34C H 0.620284 0.551502 0.284278 0.151 Uiso 0.5 1 d R U P A -1


_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 N2 1.9773(15) . ?
Fe1 N1 1.9798(15) . ?
Fe1 Cl1 2.3183(5) 2_776 ?
Fe1 Cl1 2.3282(5) . ?
N1 C1 1.341(2) . ?
N1 C7 1.437(2) . ?
C1 C2 1.418(2) . ?
C1 C6 1.452(2) . ?
N2 C6 1.346(2) . ?
N2 C19 1.436(2) . ?
C2 C3 1.364(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.405(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.362(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.420(2) . ?
C5 H5A 0.9500 . ?
C7 C12 1.401(3) . ?
C7 C8 1.414(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.512(3) . ?
C9 C10 1.373(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11A 0.9500 . ?
C12 C16 1.513(3) . ?
C13 C15 1.520(4) . ?
C13 C14 1.523(3) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.525(3) . ?
C16 C18 1.537(3) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.402(3) . ?
C19 C20 1.405(3) . ?
C20 C21 1.395(3) . ?
C20 C25 1.511(3) . ?
C21 C22 1.375(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.394(3) . ?
C23 H23A 0.9500 . ?
C24 C28 1.510(3) . ?
C25 C27 1.530(4) . ?
C25 C26 1.537(3) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.536(3) . ?
C28 C30 1.536(3) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 C31 1.354(13) . ?
O1 C32 1.436(12) . ?
C31 C33 1.500(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C32 C34 1.417(16) . ?
C32 H32A 0.9601 . ?
C32 H32B 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9601 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9599 . ?
C34 H34C 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
N2 Fe1 N1 82.36(6) . . ?
N2 Fe1 Cl1 121.03(5) . 2_776 ?
N1 Fe1 Cl1 119.93(5) . 2_776 ?
N2 Fe1 Cl1 120.38(4) . . ?
N1 Fe1 Cl1 115.90(5) . . ?
Cl1 Fe1 Cl1 98.749(18) 2_776 . ?
Fe1 Cl1 Fe1 81.252(18) 2_776 . ?
C1 N1 C7 119.07(15) . . ?
C1 N1 Fe1 112.56(12) . . ?
C7 N1 Fe1 128.23(11) . . ?
N1 C1 C2 125.70(17) . . ?
N1 C1 C6 115.42(15) . . ?
C2 C1 C6 118.84(16) . . ?
C6 N2 C19 118.88(14) . . ?
C6 N2 Fe1 112.35(11) . . ?
C19 N2 Fe1 128.58(11) . . ?
C3 C2 C1 120.22(19) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.91(19) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 121.32(18) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 120.19(18) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
N2 C6 C5 126.04(17) . . ?
N2 C6 C1 115.42(15) . . ?
C5 C6 C1 118.51(16) . . ?
C12 C7 C8 121.67(18) . . ?
C12 C7 N1 119.64(17) . . ?
C8 C7 N1 118.63(17) . . ?
C9 C8 C7 117.6(2) . . ?
C9 C8 C13 119.8(2) . . ?
C7 C8 C13 122.63(19) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 C7 118.03(19) . . ?
C11 C12 C16 120.23(19) . . ?
C7 C12 C16 121.65(17) . . ?
C8 C13 C15 112.6(2) . . ?
C8 C13 C14 111.6(2) . . ?
C15 C13 C14 110.6(2) . . ?
C8 C13 H13A 107.2 . . ?
C15 C13 H13A 107.2 . . ?
C14 C13 H13A 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 112.85(19) . . ?
C12 C16 C18 110.05(18) . . ?
C17 C16 C18 110.8(2) . . ?
C12 C16 H16A 107.6 . . ?
C17 C16 H16A 107.6 . . ?
C18 C16 H16A 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 121.51(18) . . ?
C24 C19 N2 119.86(17) . . ?
C20 C19 N2 118.56(18) . . ?
C21 C20 C19 117.6(2) . . ?
C21 C20 C25 120.1(2) . . ?
C19 C20 C25 122.32(19) . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 121.3(2) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C23 C24 C19 118.1(2) . . ?
C23 C24 C28 119.1(2) . . ?
C19 C24 C28 122.78(17) . . ?
C20 C25 C27 112.5(2) . . ?
C20 C25 C26 111.7(2) . . ?
C27 C25 C26 110.1(2) . . ?
C20 C25 H25A 107.4 . . ?
C27 C25 H25A 107.4 . . ?
C26 C25 H25A 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C29 111.72(18) . . ?
C24 C28 C30 110.44(18) . . ?
C29 C28 C30 111.29(19) . . ?
C24 C28 H28A 107.7 . . ?
C29 C28 H28A 107.7 . . ?
C30 C28 H28A 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O1 C32 115.7(5) . . ?
O1 C31 C33 110.9(8) . . ?
O1 C31 H31A 107.4 . . ?
C33 C31 H31A 108.1 . . ?
O1 C31 H31B 111.1 . . ?
C33 C31 H31B 111.0 . . ?
H31A C31 H31B 108.1 . . ?
C34 C32 O1 112.9(9) . . ?
C34 C32 H32A 110.9 . . ?
O1 C32 H32A 110.5 . . ?
C34 C32 H32B 106.8 . . ?
O1 C32 H32B 107.6 . . ?
H32A C32 H32B 107.9 . . ?
C31 C33 H33A 109.6 . . ?
C31 C33 H33B 110.9 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 107.9 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 110.0 . . ?
C32 C34 H34B 107.1 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 111.3 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -11.0(3) . . . . ?
Fe1 N1 C1 C2 173.13(15) . . . . ?
C7 N1 C1 C6 166.91(15) . . . . ?
Fe1 N1 C1 C6 -8.99(19) . . . . ?
N1 C1 C2 C3 178.83(19) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C19 N2 C6 C5 12.9(3) . . . . ?
Fe1 N2 C6 C5 -171.62(15) . . . . ?
C19 N2 C6 C1 -164.81(16) . . . . ?
Fe1 N2 C6 C1 10.69(19) . . . . ?
C4 C5 C6 N2 -177.40(19) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
N1 C1 C6 N2 -1.2(2) . . . . ?
C2 C1 C6 N2 176.89(16) . . . . ?
N1 C1 C6 C5 -179.02(16) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C1 N1 C7 C12 108.4(2) . . . . ?
Fe1 N1 C7 C12 -76.4(2) . . . . ?
C1 N1 C7 C8 -74.5(2) . . . . ?
Fe1 N1 C7 C8 100.72(19) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
N1 C7 C8 C9 -177.38(18) . . . . ?
C12 C7 C8 C13 177.66(19) . . . . ?
N1 C7 C8 C13 0.6(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C13 C8 C9 C10 -178.4(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C10 C11 C12 C16 -176.9(2) . . . . ?
C8 C7 C12 C11 0.6(3) . . . . ?
N1 C7 C12 C11 177.63(17) . . . . ?
C8 C7 C12 C16 177.21(18) . . . . ?
N1 C7 C12 C16 -5.8(3) . . . . ?
C9 C8 C13 C15 -53.9(3) . . . . ?
C7 C8 C13 C15 128.1(3) . . . . ?
C9 C8 C13 C14 71.2(3) . . . . ?
C7 C8 C13 C14 -106.8(2) . . . . ?
C11 C12 C16 C17 -47.5(3) . . . . ?
C7 C12 C16 C17 136.0(2) . . . . ?
C11 C12 C16 C18 76.8(2) . . . . ?
C7 C12 C16 C18 -99.7(2) . . . . ?
C6 N2 C19 C24 -106.3(2) . . . . ?
Fe1 N2 C19 C24 79.0(2) . . . . ?
C6 N2 C19 C20 76.9(2) . . . . ?
Fe1 N2 C19 C20 -97.77(19) . . . . ?
C24 C19 C20 C21 1.8(3) . . . . ?
N2 C19 C20 C21 178.49(17) . . . . ?
C24 C19 C20 C25 -176.57(19) . . . . ?
N2 C19 C20 C25 0.1(3) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C25 C20 C21 C22 177.3(2) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C19 -0.3(3) . . . . ?
C22 C23 C24 C28 178.5(2) . . . . ?
C20 C19 C24 C23 -1.1(3) . . . . ?
N2 C19 C24 C23 -177.81(16) . . . . ?
C20 C19 C24 C28 -179.91(18) . . . . ?
N2 C19 C24 C28 3.4(3) . . . . ?
C21 C20 C25 C27 63.4(3) . . . . ?
C19 C20 C25 C27 -118.3(2) . . . . ?
C21 C20 C25 C26 -61.0(3) . . . . ?
C19 C20 C25 C26 117.3(2) . . . . ?
C23 C24 C28 C29 57.8(2) . . . . ?
C19 C24 C28 C29 -123.5(2) . . . . ?
C23 C24 C28 C30 -66.7(2) . . . . ?
C19 C24 C28 C30 112.1(2) . . . . ?
C32 O1 C31 C33 175.1(6) . . . . ?
C31 O1 C32 C34 177.9(7) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_wl306a_sq
_database_code_depnum_ccdc_archive 'CCDC 2009198'
loop_
_audit_author_name
_audit_author_address
'Qiuming Liang'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H43 Cl Fe N3 [+ solvent]'
_chemical_formula_sum            'C35 H43 Cl Fe N3'
_chemical_formula_weight         597.02

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   16.7942(19)
_cell_length_b                   12.0222(13)
_cell_length_c                   35.531(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.820(7)
_cell_angle_gamma                90
_cell_volume                     7170.2(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    53457
_cell_measurement_theta_min      2.084
_cell_measurement_theta_max      27.681

_exptl_crystal_description       rod
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.519
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_T_max  0.6022
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53457
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_av_R_equivalents  0.1437
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.084
_diffrn_reflns_theta_max         27.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8256
_reflns_number_gt                4227
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0843P)²+4.5861P] 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         8256
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.03551(3) 0.53374(4) 0.16298(2) 0.03900(19) Uani 1 1 d . . . . .
Cl1 Cl 0.14660(6) 0.55381(8) 0.19857(3) 0.0511(3) Uani 1 1 d . . . . .
N1 N 0.0253(2) 0.4932(3) 0.10858(8) 0.0452(8) Uani 1 1 d . . . . .
N2 N -0.01939(19) 0.6718(3) 0.14293(8) 0.0420(8) Uani 1 1 d . . . . .
N3 N -0.0301(2) 0.4178(2) 0.19192(8) 0.0428(8) Uani 1 1 d . . . . .
C1 C -0.0164(2) 0.5667(4) 0.08733(11) 0.0480(10) Uani 1 1 d . . . . .
C2 C -0.0343(3) 0.5557(4) 0.04804(11) 0.0616(13) Uani 1 1 d . . . . .
H2A H -0.018550 0.490881 0.034920 0.074 Uiso 1 1 calc R U . . .
C3 C -0.0744(3) 0.6391(5) 0.02937(12) 0.0694(15) Uani 1 1 d . . . . .
H3A H -0.085664 0.631765 0.003118 0.083 Uiso 1 1 calc R U . . .
C4 C -0.0992(3) 0.7350(4) 0.04804(13) 0.0662(14) Uani 1 1 d . . . . .
H4A H -0.127201 0.791183 0.034258 0.079 Uiso 1 1 calc R U . . .
C5 C -0.0839(2) 0.7492(4) 0.08542(12) 0.0556(12) Uani 1 1 d . . . . .
H5A H -0.101582 0.814611 0.097608 0.067 Uiso 1 1 calc R U . . .
C6 C -0.0412(2) 0.6659(3) 0.10658(11) 0.0458(10) Uani 1 1 d . . . . .
C7 C 0.0772(5) 0.4210(7) 0.0900(2) 0.0307(12) Uiso 0.5 1 d . . P A 1
C8 C 0.0466(5) 0.3123(7) 0.0856(2) 0.0371(13) Uiso 0.5 1 d . . P A 1
C9 C 0.0937(7) 0.2281(8) 0.0697(3) 0.0527(17) Uiso 0.5 1 d . . P A 1
H9A H 0.073655 0.154769 0.066221 0.063 Uiso 0.5 1 calc R U P A 1
C10 C 0.1698(5) 0.2559(9) 0.0594(2) 0.0439(15) Uiso 0.5 1 d . . P A 1
H10A H 0.203455 0.200254 0.049443 0.053 Uiso 0.5 1 calc R U P A 1
C11 C 0.1978(5) 0.3642(7) 0.0633(2) 0.0430(15) Uiso 0.5 1 d . . P A 1
H11A H 0.249590 0.381139 0.054909 0.052 Uiso 0.5 1 calc R U P A 1
C12 C 0.1533(5) 0.4488(7) 0.0790(2) 0.0341(12) Uiso 0.5 1 d . . P A 1
C13 C -0.0407(7) 0.2814(10) 0.0948(3) 0.0572(17) Uiso 0.5 1 d . . P A 1
H13A H -0.063620 0.350974 0.105489 0.069 Uiso 0.5 1 calc R U P A 1
C14 C -0.0617(9) 0.1765(14) 0.1280(5) 0.082(2) Uiso 0.5 1 d . . P A 1
H14A H -0.029810 0.189283 0.151215 0.123 Uiso 0.5 1 calc R U P A 1
H14B H -0.118406 0.178532 0.133651 0.123 Uiso 0.5 1 calc R U P A 1
H14C H -0.048412 0.103577 0.117613 0.123 Uiso 0.5 1 calc R U P A 1
C15 C -0.0925(7) 0.2571(10) 0.0589(3) 0.075(2) Uiso 0.5 1 d . . P A 1
H15A H -0.146709 0.238082 0.066079 0.112 Uiso 0.5 1 calc R U P A 1
H15B H -0.093993 0.323103 0.042770 0.112 Uiso 0.5 1 calc R U P A 1
H15C H -0.069511 0.194607 0.045279 0.112 Uiso 0.5 1 calc R U P A 1
C16 C 0.1856(5) 0.5646(7) 0.0839(2) 0.0404(14) Uiso 0.5 1 d . . P A 1
H16A H 0.145173 0.607525 0.098035 0.048 Uiso 0.5 1 calc R U P A 1
C17 C 0.2594(7) 0.5648(9) 0.1073(3) 0.0631(19) Uiso 0.5 1 d . . P A 1
H17A H 0.250107 0.526865 0.131208 0.095 Uiso 0.5 1 calc R U P A 1
H17B H 0.301458 0.526043 0.094031 0.095 Uiso 0.5 1 calc R U P A 1
H17C H 0.275914 0.641732 0.112374 0.095 Uiso 0.5 1 calc R U P A 1
C18 C 0.1930(7) 0.6203(9) 0.0469(3) 0.065(2) Uiso 0.5 1 d . . P A 1
H18A H 0.141847 0.616953 0.032909 0.098 Uiso 0.5 1 calc R U P A 1
H18B H 0.208317 0.698203 0.050842 0.098 Uiso 0.5 1 calc R U P A 1
H18C H 0.233861 0.582514 0.032498 0.098 Uiso 0.5 1 calc R U P A 1
C7A C 0.0597(5) 0.3916(7) 0.0911(2) 0.0307(12) Uiso 0.5 1 d . . P A 2
C8A C 0.0227(5) 0.2873(7) 0.0888(2) 0.0371(13) Uiso 0.5 1 d . . P A 2
C9A C 0.0688(6) 0.2012(9) 0.0743(3) 0.0527(17) Uiso 0.5 1 d . . P A 2
H9AA H 0.047484 0.128072 0.072940 0.063 Uiso 0.5 1 calc R U P A 2
C10A C 0.1436(6) 0.2207(7) 0.0621(2) 0.0439(15) Uiso 0.5 1 d . . P A 2
H10B H 0.172024 0.160375 0.051590 0.053 Uiso 0.5 1 calc R U P A 2
C11A C 0.1796(5) 0.3214(9) 0.0640(2) 0.0430(15) Uiso 0.5 1 d . . P A 2
H11B H 0.232171 0.331374 0.055517 0.052 Uiso 0.5 1 calc R U P A 2
C12A C 0.1367(5) 0.4117(6) 0.0792(2) 0.0341(12) Uiso 0.5 1 d . . P A 2
C13A C -0.0566(7) 0.2628(10) 0.1024(3) 0.0572(17) Uiso 0.5 1 d . . P A 2
H13B H -0.079109 0.329181 0.115264 0.069 Uiso 0.5 1 calc R U P A 2
C14A C -0.0376(9) 0.1828(14) 0.1275(5) 0.082(2) Uiso 0.5 1 d . . P A 2
H14D H -0.085983 0.156768 0.139397 0.123 Uiso 0.5 1 calc R U P A 2
H14E H -0.012479 0.120555 0.114565 0.123 Uiso 0.5 1 calc R U P A 2
H14F H -0.000436 0.212741 0.146736 0.123 Uiso 0.5 1 calc R U P A 2
C15A C -0.1100(7) 0.2272(10) 0.0702(3) 0.075(2) Uiso 0.5 1 d . . P A 2
H15D H -0.120537 0.290741 0.053452 0.112 Uiso 0.5 1 calc R U P A 2
H15E H -0.084173 0.167852 0.056142 0.112 Uiso 0.5 1 calc R U P A 2
H15F H -0.160392 0.199761 0.079807 0.112 Uiso 0.5 1 calc R U P A 2
C16A C 0.1755(5) 0.5237(7) 0.0814(2) 0.0404(14) Uiso 0.5 1 d . . P A 2
H16B H 0.137982 0.575426 0.094002 0.048 Uiso 0.5 1 calc R U P A 2
C17A C 0.2556(7) 0.5250(9) 0.1046(3) 0.0631(19) Uiso 0.5 1 d . . P A 2
H17D H 0.277486 0.600505 0.104854 0.095 Uiso 0.5 1 calc R U P A 2
H17E H 0.246379 0.500942 0.130422 0.095 Uiso 0.5 1 calc R U P A 2
H17F H 0.293348 0.474213 0.092989 0.095 Uiso 0.5 1 calc R U P A 2
C18A C 0.1909(7) 0.5711(9) 0.0415(3) 0.065(2) Uiso 0.5 1 d . . P A 2
H18D H 0.216269 0.644253 0.043848 0.098 Uiso 0.5 1 calc R U P A 2
H18E H 0.225999 0.520420 0.028123 0.098 Uiso 0.5 1 calc R U P A 2
H18F H 0.140154 0.578313 0.027283 0.098 Uiso 0.5 1 calc R U P A 2
C19 C -0.0320(2) 0.7750(3) 0.16229(11) 0.0458(10) Uani 1 1 d . . . . .
C20 C -0.1059(2) 0.7946(3) 0.17946(11) 0.0429(9) Uani 1 1 d . . . . .
C21 C -0.1153(3) 0.8953(4) 0.19835(13) 0.0584(12) Uani 1 1 d . . . . .
H21A H -0.164326 0.910778 0.209865 0.070 Uiso 1 1 calc R U . . .
C22 C -0.0551(3) 0.9725(4) 0.20066(16) 0.0736(15) Uani 1 1 d . . . . .
H22A H -0.063371 1.040801 0.213402 0.088 Uiso 1 1 calc R U . . .
C23 C 0.0173(3) 0.9521(4) 0.18471(18) 0.0749(16) Uani 1 1 d . . . . .
H23A H 0.058384 1.006262 0.186800 0.090 Uiso 1 1 calc R U . . .
C24 C 0.0309(3) 0.8525(3) 0.16543(14) 0.0629(13) Uani 1 1 d . . . . .
C25 C -0.1718(2) 0.7087(3) 0.17917(11) 0.0478(10) Uani 1 1 d . . . . .
H25A H -0.157835 0.649006 0.160897 0.057 Uiso 1 1 calc R U . . .
C26 C -0.1755(3) 0.6559(4) 0.21809(12) 0.0574(12) Uani 1 1 d . . . . .
H26A H -0.218139 0.600236 0.218018 0.086 Uiso 1 1 calc R U . . .
H26B H -0.124492 0.620120 0.224530 0.086 Uiso 1 1 calc R U . . .
H26C H -0.186412 0.713601 0.236733 0.086 Uiso 1 1 calc R U . . .
C27 C -0.2529(3) 0.7561(4) 0.16695(15) 0.0728(15) Uani 1 1 d . . . . .
H27A H -0.293016 0.696925 0.167297 0.109 Uiso 1 1 calc R U . . .
H27B H -0.267594 0.815436 0.184306 0.109 Uiso 1 1 calc R U . . .
H27C H -0.250120 0.786265 0.141405 0.109 Uiso 1 1 calc R U . . .
C28 C 0.1114(3) 0.8315(4) 0.14790(18) 0.0811(18) Uani 1 1 d . . . . .
H28A H 0.117869 0.749122 0.145555 0.097 Uiso 1 1 calc R U . . .
C29 C 0.1820(3) 0.8744(5) 0.1714(2) 0.096(2) Uani 1 1 d . . . . .
H29A H 0.231393 0.858148 0.158501 0.144 Uiso 1 1 calc R U . . .
H29B H 0.176867 0.954942 0.174784 0.144 Uiso 1 1 calc R U . . .
H29C H 0.183266 0.837776 0.196043 0.144 Uiso 1 1 calc R U . . .
C30 C 0.1104(3) 0.8800(6) 0.10794(19) 0.106(2) Uani 1 1 d . . . . .
H30A H 0.064312 0.850893 0.093505 0.159 Uiso 1 1 calc R U . . .
H30B H 0.106860 0.961307 0.109272 0.159 Uiso 1 1 calc R U . . .
H30C H 0.159468 0.858939 0.095528 0.159 Uiso 1 1 calc R U . . .
C31 C 0.0039(3) 0.3502(3) 0.21748(12) 0.0561(12) Uani 1 1 d . . . . .
H31A H 0.059646 0.355720 0.222503 0.067 Uiso 1 1 calc R U . . .
C32 C -0.0395(3) 0.2722(4) 0.23698(13) 0.0691(14) Uani 1 1 d . . . . .
H32A H -0.013705 0.225114 0.255051 0.083 Uiso 1 1 calc R U . . .
C33 C -0.1196(3) 0.2639(4) 0.22992(13) 0.0632(13) Uani 1 1 d . . . . .
H33A H -0.150359 0.211511 0.243224 0.076 Uiso 1 1 calc R U . . .
C34 C -0.1550(3) 0.3317(3) 0.20352(12) 0.0552(11) Uani 1 1 d . . . . .
H34A H -0.210577 0.326823 0.197837 0.066 Uiso 1 1 calc R U . . .
C35 C -0.1085(3) 0.4071(3) 0.18542(11) 0.0498(11) Uani 1 1 d . . . . .
H35A H -0.133394 0.454553 0.167188 0.060 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 N1 1.995(3) . ?
Fe1 N2 2.018(3) . ?
Fe1 N3 2.070(3) . ?
Fe1 Cl1 2.2334(12) . ?
N1 C1 1.345(5) . ?
N1 C7 1.409(9) . ?
N1 C7A 1.495(9) . ?
N2 C6 1.333(5) . ?
N2 C19 1.437(5) . ?
N3 C31 1.333(5) . ?
N3 C35 1.336(5) . ?
C1 C2 1.425(5) . ?
C1 C6 1.442(5) . ?
C2 C3 1.367(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.401(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.355(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.431(5) . ?
C5 H5A 0.9500 . ?
C7 C12 1.389(12) . ?
C7 C8 1.411(12) . ?
C8 C9 1.414(14) . ?
C8 C13 1.558(14) . ?
C9 C10 1.383(14) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(11) . ?
C11 H11A 0.9500 . ?
C12 C16 1.502(11) . ?
C13 C15 1.549(16) . ?
C13 C14 1.770(19) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.471(14) . ?
C16 C18 1.485(13) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7A C12A 1.394(12) . ?
C7A C8A 1.400(11) . ?
C8A C9A 1.400(13) . ?
C8A C13A 1.461(14) . ?
C9A C10A 1.363(14) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.355(13) . ?
C10A H10B 0.9500 . ?
C11A C12A 1.418(12) . ?
C11A H11B 0.9500 . ?
C12A C16A 1.497(11) . ?
C13A C14A 1.343(19) . ?
C13A C15A 1.494(16) . ?
C13A H13B 1.0000 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C17A 1.554(14) . ?
C16A C18A 1.560(14) . ?
C16A H16B 1.0000 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 C24 1.411(6) . ?
C19 C20 1.420(5) . ?
C20 C21 1.396(6) . ?
C20 C25 1.513(6) . ?
C21 C22 1.373(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.402(6) . ?
C23 H23A 0.9500 . ?
C24 C28 1.527(6) . ?
C25 C26 1.524(6) . ?
C25 C27 1.527(6) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.518(8) . ?
C28 C30 1.535(8) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.386(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.365(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.365(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.371(6) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?

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 N2 80.48(13) . . ?
N1 Fe1 N3 106.63(14) . . ?
N2 Fe1 N3 119.01(13) . . ?
N1 Fe1 Cl1 128.26(10) . . ?
N2 Fe1 Cl1 118.37(10) . . ?
N3 Fe1 Cl1 103.86(10) . . ?
C1 N1 C7 117.5(4) . . ?
C1 N1 C7A 120.3(4) . . ?
C1 N1 Fe1 114.2(3) . . ?
C7 N1 Fe1 124.6(4) . . ?
C7A N1 Fe1 125.5(4) . . ?
C6 N2 C19 118.0(3) . . ?
C6 N2 Fe1 114.0(3) . . ?
C19 N2 Fe1 127.8(3) . . ?
C31 N3 C35 117.2(4) . . ?
C31 N3 Fe1 121.7(3) . . ?
C35 N3 Fe1 121.1(3) . . ?
N1 C1 C2 125.4(4) . . ?
N1 C1 C6 115.5(3) . . ?
C2 C1 C6 119.1(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
N2 C6 C5 126.1(4) . . ?
N2 C6 C1 115.4(3) . . ?
C5 C6 C1 118.5(4) . . ?
C12 C7 N1 124.9(7) . . ?
C12 C7 C8 121.7(8) . . ?
N1 C7 C8 113.3(7) . . ?
C7 C8 C9 120.1(8) . . ?
C7 C8 C13 122.6(8) . . ?
C9 C8 C13 117.1(9) . . ?
C10 C9 C8 117.8(9) . . ?
C10 C9 H9A 121.1 . . ?
C8 C9 H9A 121.1 . . ?
C9 C10 C11 120.8(10) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 122.8(8) . . ?
C12 C11 H11A 118.6 . . ?
C10 C11 H11A 118.6 . . ?
C7 C12 C11 116.7(8) . . ?
C7 C12 C16 121.5(7) . . ?
C11 C12 C16 121.9(7) . . ?
C15 C13 C8 112.3(9) . . ?
C15 C13 C14 107.2(9) . . ?
C8 C13 C14 121.3(9) . . ?
C15 C13 H13A 104.9 . . ?
C8 C13 H13A 104.9 . . ?
C14 C13 H13A 104.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 114.0(9) . . ?
C17 C16 C12 111.3(7) . . ?
C18 C16 C12 110.8(7) . . ?
C17 C16 H16A 106.8 . . ?
C18 C16 H16A 106.8 . . ?
C12 C16 H16A 106.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12A C7A C8A 123.5(8) . . ?
C12A C7A N1 111.0(6) . . ?
C8A C7A N1 125.4(7) . . ?
C7A C8A C9A 115.7(8) . . ?
C7A C8A C13A 124.7(9) . . ?
C9A C8A C13A 119.5(8) . . ?
C10A C9A C8A 121.1(9) . . ?
C10A C9A H9AA 119.5 . . ?
C8A C9A H9AA 119.5 . . ?
C11A C10A C9A 123.4(10) . . ?
C11A C10A H10B 118.3 . . ?
C9A C10A H10B 118.3 . . ?
C10A C11A C12A 118.2(8) . . ?
C10A C11A H11B 120.9 . . ?
C12A C11A H11B 120.9 . . ?
C7A C12A C11A 118.1(7) . . ?
C7A C12A C16A 123.1(8) . . ?
C11A C12A C16A 118.9(8) . . ?
C14A C13A C8A 99.4(10) . . ?
C14A C13A C15A 115.3(12) . . ?
C8A C13A C15A 109.7(9) . . ?
C14A C13A H13B 110.6 . . ?
C8A C13A H13B 110.6 . . ?
C15A C13A H13B 110.6 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C12A C16A C17A 113.9(8) . . ?
C12A C16A C18A 111.4(7) . . ?
C17A C16A C18A 108.2(8) . . ?
C12A C16A H16B 107.7 . . ?
C17A C16A H16B 107.7 . . ?
C18A C16A H16B 107.7 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C24 C19 C20 121.3(4) . . ?
C24 C19 N2 119.1(3) . . ?
C20 C19 N2 119.5(4) . . ?
C21 C20 C19 117.6(4) . . ?
C21 C20 C25 120.1(4) . . ?
C19 C20 C25 122.2(3) . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C21 C22 C23 120.8(4) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C19 118.0(4) . . ?
C23 C24 C28 120.1(4) . . ?
C19 C24 C28 122.0(4) . . ?
C20 C25 C26 109.2(3) . . ?
C20 C25 C27 113.1(4) . . ?
C26 C25 C27 110.5(4) . . ?
C20 C25 H25A 107.9 . . ?
C26 C25 H25A 107.9 . . ?
C27 C25 H25A 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 113.9(5) . . ?
C29 C28 C30 111.4(5) . . ?
C24 C28 C30 109.3(5) . . ?
C29 C28 H28A 107.3 . . ?
C24 C28 H28A 107.3 . . ?
C30 C28 H28A 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 122.2(4) . . ?
N3 C31 H31A 118.9 . . ?
C32 C31 H31A 118.9 . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 119.2(4) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
C33 C34 C35 118.3(5) . . ?
C33 C34 H34A 120.8 . . ?
C35 C34 H34A 120.8 . . ?
N3 C35 C34 123.8(4) . . ?
N3 C35 H35A 118.1 . . ?
C34 C35 H35A 118.1 . . ?

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
C7 N1 C1 C2 22.5(7) . . . . ?
C7A N1 C1 C2 2.2(7) . . . . ?
Fe1 N1 C1 C2 -178.0(4) . . . . ?
C7 N1 C1 C6 -154.9(5) . . . . ?
C7A N1 C1 C6 -175.2(4) . . . . ?
Fe1 N1 C1 C6 4.6(5) . . . . ?
N1 C1 C2 C3 -177.1(4) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C19 N2 C6 C5 -6.8(6) . . . . ?
Fe1 N2 C6 C5 177.3(3) . . . . ?
C19 N2 C6 C1 171.1(3) . . . . ?
Fe1 N2 C6 C1 -4.8(4) . . . . ?
C4 C5 C6 N2 176.8(4) . . . . ?
C4 C5 C6 C1 -1.0(6) . . . . ?
N1 C1 C6 N2 0.2(5) . . . . ?
C2 C1 C6 N2 -177.4(4) . . . . ?
N1 C1 C6 C5 178.2(4) . . . . ?
C2 C1 C6 C5 0.7(6) . . . . ?
C1 N1 C7 C12 81.1(9) . . . . ?
Fe1 N1 C7 C12 -76.1(9) . . . . ?
C1 N1 C7 C8 -103.0(7) . . . . ?
Fe1 N1 C7 C8 99.8(7) . . . . ?
C12 C7 C8 C9 0.2(13) . . . . ?
N1 C7 C8 C9 -175.9(7) . . . . ?
C12 C7 C8 C13 -175.1(8) . . . . ?
N1 C7 C8 C13 8.8(11) . . . . ?
C7 C8 C9 C10 0.9(13) . . . . ?
C13 C8 C9 C10 176.4(8) . . . . ?
C8 C9 C10 C11 -2.3(13) . . . . ?
C9 C10 C11 C12 2.7(13) . . . . ?
N1 C7 C12 C11 175.7(7) . . . . ?
C8 C7 C12 C11 0.1(12) . . . . ?
N1 C7 C12 C16 -4.1(12) . . . . ?
C8 C7 C12 C16 -179.7(8) . . . . ?
C10 C11 C12 C7 -1.5(12) . . . . ?
C10 C11 C12 C16 178.3(8) . . . . ?
C7 C8 C13 C15 109.1(11) . . . . ?
C9 C8 C13 C15 -66.3(12) . . . . ?
C7 C8 C13 C14 -122.4(11) . . . . ?
C9 C8 C13 C14 62.2(13) . . . . ?
C7 C12 C16 C17 121.7(9) . . . . ?
C11 C12 C16 C17 -58.1(11) . . . . ?
C7 C12 C16 C18 -110.4(9) . . . . ?
C11 C12 C16 C18 69.8(11) . . . . ?
C1 N1 C7A C12A 90.5(7) . . . . ?
Fe1 N1 C7A C12A -89.3(7) . . . . ?
C1 N1 C7A C8A -93.5(8) . . . . ?
Fe1 N1 C7A C8A 86.7(8) . . . . ?
C12A C7A C8A C9A 1.2(12) . . . . ?
N1 C7A C8A C9A -174.4(7) . . . . ?
C12A C7A C8A C13A 177.5(9) . . . . ?
N1 C7A C8A C13A 1.9(13) . . . . ?
C7A C8A C9A C10A -2.2(13) . . . . ?
C13A C8A C9A C10A -178.7(9) . . . . ?
C8A C9A C10A C11A 2.2(14) . . . . ?
C9A C10A C11A C12A -0.9(13) . . . . ?
C8A C7A C12A C11A 0.0(12) . . . . ?
N1 C7A C12A C11A 176.1(6) . . . . ?
C8A C7A C12A C16A 179.5(8) . . . . ?
N1 C7A C12A C16A -4.3(10) . . . . ?
C10A C11A C12A C7A -0.2(12) . . . . ?
C10A C11A C12A C16A -179.8(8) . . . . ?
C7A C8A C13A C14A -120.8(12) . . . . ?
C9A C8A C13A C14A 55.4(13) . . . . ?
C7A C8A C13A C15A 117.9(10) . . . . ?
C9A C8A C13A C15A -65.9(12) . . . . ?
C7A C12A C16A C17A 122.9(9) . . . . ?
C11A C12A C16A C17A -57.5(11) . . . . ?
C7A C12A C16A C18A -114.4(9) . . . . ?
C11A C12A C16A C18A 65.1(10) . . . . ?
C6 N2 C19 C24 -94.9(5) . . . . ?
Fe1 N2 C19 C24 80.4(4) . . . . ?
C6 N2 C19 C20 88.2(4) . . . . ?
Fe1 N2 C19 C20 -96.5(4) . . . . ?
C24 C19 C20 C21 2.4(6) . . . . ?
N2 C19 C20 C21 179.3(4) . . . . ?
C24 C19 C20 C25 -174.9(4) . . . . ?
N2 C19 C20 C25 1.9(6) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C25 C20 C21 C22 176.8(4) . . . . ?
C20 C21 C22 C23 -0.9(8) . . . . ?
C21 C22 C23 C24 0.6(9) . . . . ?
C22 C23 C24 C19 1.2(8) . . . . ?
C22 C23 C24 C28 179.9(5) . . . . ?
C20 C19 C24 C23 -2.7(7) . . . . ?
N2 C19 C24 C23 -179.5(4) . . . . ?
C20 C19 C24 C28 178.6(4) . . . . ?
N2 C19 C24 C28 1.7(6) . . . . ?
C21 C20 C25 C26 -72.2(5) . . . . ?
C19 C20 C25 C26 105.1(4) . . . . ?
C21 C20 C25 C27 51.3(5) . . . . ?
C19 C20 C25 C27 -131.4(4) . . . . ?
C23 C24 C28 C29 37.8(7) . . . . ?
C19 C24 C28 C29 -143.5(5) . . . . ?
C23 C24 C28 C30 -87.5(7) . . . . ?
C19 C24 C28 C30 91.2(6) . . . . ?
C35 N3 C31 C32 -0.5(6) . . . . ?
Fe1 N3 C31 C32 -179.9(3) . . . . ?
N3 C31 C32 C33 0.0(7) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C32 C33 C34 C35 -0.9(7) . . . . ?
C31 N3 C35 C34 0.3(6) . . . . ?
Fe1 N3 C35 C34 179.7(3) . . . . ?
C33 C34 C35 N3 0.4(6) . . . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_wl319_sq
_database_code_depnum_ccdc_archive 'CCDC 2009218'
loop_
_audit_author_name
_audit_author_address
'Qiuming Liang'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H76 Fe N4 [+ solvent]'
_chemical_formula_sum            'C60 H76 Fe N4'
_chemical_formula_weight         909.09

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

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

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

_cell_length_a                   18.114(2)
_cell_length_b                   20.701(2)
_cell_length_c                   33.700(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12637(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    105768
_cell_measurement_theta_min      1.611
_cell_measurement_theta_max      27.607

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.273
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_T_max  0.6890
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105768
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.1703
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.611
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7305
_reflns_number_gt                4591
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²+2.8326P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00109(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7305
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.250000 0.000000 0.09602(2) 0.01745(14) Uani 1 2 d S T P . .
N1 N 0.31037(11) 0.06994(8) 0.11724(6) 0.0228(4) Uani 1 1 d . . . . .
C1 C 0.37219(13) 0.07726(10) 0.09415(7) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.33980(10) -0.02515(8) 0.06668(6) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.42459(14) 0.12703(11) 0.09769(8) 0.0305(6) Uani 1 1 d . . . . .
H2A H 0.420171 0.157524 0.118622 0.037 Uiso 1 1 calc R U . . .
C3 C 0.48204(15) 0.13219(12) 0.07131(8) 0.0362(7) Uani 1 1 d . . . . .
H3A H 0.516398 0.166604 0.073943 0.043 Uiso 1 1 calc R U . . .
C4 C 0.49056(14) 0.08739(12) 0.04063(8) 0.0325(6) Uani 1 1 d . . . . .
H4A H 0.529260 0.092395 0.021853 0.039 Uiso 1 1 calc R U . . .
C5 C 0.44280(13) 0.03613(11) 0.03771(7) 0.0253(5) Uani 1 1 d . . . . .
H5A H 0.448968 0.005651 0.016900 0.030 Uiso 1 1 calc R U . . .
C6 C 0.38521(12) 0.02804(10) 0.06490(7) 0.0195(5) Uani 1 1 d . . . . .
C7 C 0.30586(14) 0.10538(11) 0.15406(7) 0.0263(5) Uani 1 1 d . . . . .
C8 C 0.26591(15) 0.16404(12) 0.15646(8) 0.0328(6) Uani 1 1 d . . . . .
C9 C 0.26253(17) 0.19379(13) 0.19324(9) 0.0418(7) Uani 1 1 d . . . . .
H9A H 0.235618 0.232967 0.195772 0.050 Uiso 1 1 calc R U . . .
C10 C 0.29677(19) 0.16859(13) 0.22620(9) 0.0483(8) Uani 1 1 d . . . . .
H10A H 0.293087 0.190262 0.250966 0.058 Uiso 1 1 calc R U . . .
C11 C 0.33647(18) 0.11191(13) 0.22337(8) 0.0441(7) Uani 1 1 d . . . . .
H11A H 0.360563 0.094962 0.246138 0.053 Uiso 1 1 calc R U . . .
C12 C 0.34136(15) 0.07946(11) 0.18731(8) 0.0316(6) Uani 1 1 d . . . . .
C13 C 0.22869(19) 0.19493(13) 0.12080(9) 0.0470(8) Uani 1 1 d . . . . .
H13A H 0.208242 0.159395 0.103962 0.056 Uiso 1 1 calc R U . . .
C14 C 0.16475(19) 0.24000(14) 0.13166(12) 0.0608(10) Uani 1 1 d . . . . .
H14A H 0.128927 0.216550 0.148008 0.091 Uiso 1 1 calc R U . . .
H14B H 0.183808 0.277086 0.146550 0.091 Uiso 1 1 calc R U . . .
H14C H 0.140619 0.255203 0.107365 0.091 Uiso 1 1 calc R U . . .
C15 C 0.2822(2) 0.23274(16) 0.09579(10) 0.0652(11) Uani 1 1 d . . . . .
H15A H 0.256010 0.251796 0.073192 0.098 Uiso 1 1 calc R U . . .
H15B H 0.304299 0.267180 0.111819 0.098 Uiso 1 1 calc R U . . .
H15C H 0.321081 0.203898 0.086077 0.098 Uiso 1 1 calc R U . . .
C16 C 0.38804(16) 0.01789(12) 0.18562(8) 0.0381(7) Uani 1 1 d . . . . .
H16A H 0.379886 -0.002456 0.159067 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3647(2) -0.03073(14) 0.21699(10) 0.0560(9) Uani 1 1 d . . . . .
H17A H 0.311996 -0.040349 0.213970 0.084 Uiso 1 1 calc R U . . .
H17B H 0.393319 -0.070556 0.213806 0.084 Uiso 1 1 calc R U . . .
H17C H 0.373629 -0.012649 0.243433 0.084 Uiso 1 1 calc R U . . .
C18 C 0.46970(18) 0.03492(15) 0.18874(10) 0.0525(8) Uani 1 1 d . . . . .
H18A H 0.482476 0.066280 0.168067 0.079 Uiso 1 1 calc R U . . .
H18B H 0.479718 0.053669 0.214895 0.079 Uiso 1 1 calc R U . . .
H18C H 0.499408 -0.004239 0.185268 0.079 Uiso 1 1 calc R U . . .
C19 C 0.36692(12) -0.08504(10) 0.05094(7) 0.0206(5) Uani 1 1 d . . . . .
C20 C 0.32802(13) -0.11851(10) 0.02126(7) 0.0218(5) Uani 1 1 d . . . . .
C21 C 0.35327(13) -0.17885(10) 0.00933(7) 0.0261(5) Uani 1 1 d . . . . .
H21A H 0.326546 -0.201992 -0.010318 0.031 Uiso 1 1 calc R U . . .
C22 C 0.41624(14) -0.20604(11) 0.02532(8) 0.0298(6) Uani 1 1 d . . . . .
H22A H 0.432627 -0.247389 0.016832 0.036 Uiso 1 1 calc R U . . .
C23 C 0.45477(14) -0.17240(11) 0.05367(7) 0.0293(6) Uani 1 1 d . . . . .
H23A H 0.498451 -0.190992 0.064301 0.035 Uiso 1 1 calc R U . . .
C24 C 0.43238(13) -0.11222(10) 0.06741(7) 0.0237(5) Uani 1 1 d . . . . .
C25 C 0.26212(13) -0.09147(10) -0.00084(7) 0.0257(5) Uani 1 1 d . . . . .
H25A H 0.246959 -0.050333 0.012411 0.031 Uiso 1 1 calc R U . . .
C26 C 0.19602(14) -0.13678(12) -0.00112(9) 0.0359(6) Uani 1 1 d . . . . .
H26A H 0.155337 -0.116681 -0.015793 0.054 Uiso 1 1 calc R U . . .
H26B H 0.209759 -0.177508 -0.013975 0.054 Uiso 1 1 calc R U . . .
H26C H 0.180363 -0.145335 0.026211 0.054 Uiso 1 1 calc R U . . .
C27 C 0.28523(17) -0.07561(13) -0.04358(9) 0.0413(7) Uani 1 1 d . . . . .
H27A H 0.242834 -0.058065 -0.058078 0.062 Uiso 1 1 calc R U . . .
H27B H 0.325089 -0.043601 -0.043201 0.062 Uiso 1 1 calc R U . . .
H27C H 0.302516 -0.115024 -0.056731 0.062 Uiso 1 1 calc R U . . .
C28 C 0.47927(14) -0.08128(12) 0.09978(7) 0.0289(6) Uani 1 1 d . . . . .
H28A H 0.457292 -0.038213 0.106197 0.035 Uiso 1 1 calc R U . . .
C29 C 0.47878(18) -0.12201(13) 0.13774(8) 0.0440(7) Uani 1 1 d . . . . .
H29A H 0.509310 -0.100979 0.157978 0.066 Uiso 1 1 calc R U . . .
H29B H 0.428042 -0.126070 0.147519 0.066 Uiso 1 1 calc R U . . .
H29C H 0.498683 -0.165030 0.132007 0.066 Uiso 1 1 calc R U . . .
C30 C 0.55845(15) -0.07032(14) 0.08601(9) 0.0425(7) Uani 1 1 d . . . . .
H30A H 0.586946 -0.050420 0.107498 0.064 Uiso 1 1 calc R U . . .
H30B H 0.580794 -0.111820 0.078833 0.064 Uiso 1 1 calc R U . . .
H30C H 0.558505 -0.041678 0.062860 0.064 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 N1 1.9502(18) 4 ?
Fe1 N1 1.9503(18) . ?
Fe1 N2 1.9734(19) . ?
Fe1 N2 1.9734(19) 4 ?
N1 C1 1.372(3) . ?
N1 C7 1.444(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.437(3) . ?
N2 C6 1.376(3) . ?
N2 C19 1.435(3) . ?
C2 C3 1.373(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.398(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5A 0.9500 . ?
C7 C12 1.399(4) . ?
C7 C8 1.416(3) . ?
C8 C9 1.385(4) . ?
C8 C13 1.519(4) . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9500 . ?
C12 C16 1.531(4) . ?
C13 C15 1.504(5) . ?
C13 C14 1.532(4) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.520(4) . ?
C16 C18 1.524(4) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.406(3) . ?
C19 C24 1.425(3) . ?
C20 C21 1.390(3) . ?
C20 C25 1.514(3) . ?
C21 C22 1.381(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.373(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23A 0.9500 . ?
C24 C28 1.524(3) . ?
C25 C26 1.521(3) . ?
C25 C27 1.535(4) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.524(4) . ?
C28 C29 1.532(4) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 N1 136.97(12) 4 . ?
N1 Fe1 N2 116.74(7) 4 . ?
N1 Fe1 N2 85.27(7) . . ?
N1 Fe1 N2 85.27(7) 4 4 ?
N1 Fe1 N2 116.74(7) . 4 ?
N2 Fe1 N2 119.87(11) . 4 ?
C1 N1 C7 118.52(18) . . ?
C1 N1 Fe1 109.37(14) . . ?
C7 N1 Fe1 131.35(15) . . ?
N1 C1 C2 125.7(2) . . ?
N1 C1 C6 116.41(19) . . ?
C2 C1 C6 117.8(2) . . ?
C6 N2 C19 118.08(18) . . ?
C6 N2 Fe1 107.67(13) . . ?
C19 N2 Fe1 134.05(15) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
N2 C6 C5 124.8(2) . . ?
N2 C6 C1 116.1(2) . . ?
C5 C6 C1 119.1(2) . . ?
C12 C7 C8 121.2(2) . . ?
C12 C7 N1 117.9(2) . . ?
C8 C7 N1 120.9(2) . . ?
C9 C8 C7 117.1(2) . . ?
C9 C8 C13 120.1(2) . . ?
C7 C8 C13 122.9(2) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 C16 118.0(2) . . ?
C7 C12 C16 122.9(2) . . ?
C15 C13 C8 112.1(3) . . ?
C15 C13 C14 107.7(2) . . ?
C8 C13 C14 113.8(3) . . ?
C15 C13 H13A 107.7 . . ?
C8 C13 H13A 107.7 . . ?
C14 C13 H13A 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 112.1(3) . . ?
C17 C16 C12 111.8(3) . . ?
C18 C16 C12 109.9(2) . . ?
C17 C16 H16A 107.6 . . ?
C18 C16 H16A 107.6 . . ?
C12 C16 H16A 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.98(19) . . ?
C20 C19 N2 121.1(2) . . ?
C24 C19 N2 118.8(2) . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 C25 116.7(2) . . ?
C19 C20 C25 124.25(19) . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 122.6(2) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C23 C24 C19 117.8(2) . . ?
C23 C24 C28 116.9(2) . . ?
C19 C24 C28 125.2(2) . . ?
C20 C25 C26 113.31(19) . . ?
C20 C25 C27 109.0(2) . . ?
C26 C25 C27 109.9(2) . . ?
C20 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
C27 C25 H25A 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 111.7(2) . . ?
C24 C28 C29 111.3(2) . . ?
C30 C28 C29 110.0(2) . . ?
C24 C28 H28A 107.9 . . ?
C30 C28 H28A 107.9 . . ?
C29 C28 H28A 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C7 N1 C1 C2 -16.0(3) . . . . ?
Fe1 N1 C1 C2 172.9(2) . . . . ?
C7 N1 C1 C6 161.6(2) . . . . ?
Fe1 N1 C1 C6 -9.5(2) . . . . ?
N1 C1 C2 C3 -175.7(2) . . . . ?
C6 C1 C2 C3 6.8(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 -2.7(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C19 N2 C6 C5 23.9(3) . . . . ?
Fe1 N2 C6 C5 -160.65(19) . . . . ?
C19 N2 C6 C1 -154.5(2) . . . . ?
Fe1 N2 C6 C1 21.0(2) . . . . ?
C4 C5 C6 N2 -172.9(2) . . . . ?
C4 C5 C6 C1 5.4(3) . . . . ?
N1 C1 C6 N2 -8.2(3) . . . . ?
C2 C1 C6 N2 169.6(2) . . . . ?
N1 C1 C6 C5 173.4(2) . . . . ?
C2 C1 C6 C5 -8.9(3) . . . . ?
C1 N1 C7 C12 -82.5(3) . . . . ?
Fe1 N1 C7 C12 86.4(3) . . . . ?
C1 N1 C7 C8 98.4(3) . . . . ?
Fe1 N1 C7 C8 -92.8(3) . . . . ?
C12 C7 C8 C9 -1.1(4) . . . . ?
N1 C7 C8 C9 178.0(2) . . . . ?
C12 C7 C8 C13 178.0(3) . . . . ?
N1 C7 C8 C13 -2.9(4) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C13 C8 C9 C10 -178.4(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C10 C11 C12 C16 178.2(3) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
N1 C7 C12 C11 -178.6(2) . . . . ?
C8 C7 C12 C16 -177.1(2) . . . . ?
N1 C7 C12 C16 3.7(4) . . . . ?
C9 C8 C13 C15 97.9(3) . . . . ?
C7 C8 C13 C15 -81.2(3) . . . . ?
C9 C8 C13 C14 -24.6(4) . . . . ?
C7 C8 C13 C14 156.3(3) . . . . ?
C11 C12 C16 C17 54.1(3) . . . . ?
C7 C12 C16 C17 -128.1(3) . . . . ?
C11 C12 C16 C18 -71.0(3) . . . . ?
C7 C12 C16 C18 106.7(3) . . . . ?
C6 N2 C19 C20 -123.7(2) . . . . ?
Fe1 N2 C19 C20 62.3(3) . . . . ?
C6 N2 C19 C24 59.6(3) . . . . ?
Fe1 N2 C19 C24 -114.4(2) . . . . ?
C24 C19 C20 C21 1.9(3) . . . . ?
N2 C19 C20 C21 -174.7(2) . . . . ?
C24 C19 C20 C25 -174.2(2) . . . . ?
N2 C19 C20 C25 9.2(3) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C25 C20 C21 C22 175.1(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C22 C23 C24 C28 178.3(2) . . . . ?
C20 C19 C24 C23 -1.1(3) . . . . ?
N2 C19 C24 C23 175.6(2) . . . . ?
C20 C19 C24 C28 -179.6(2) . . . . ?
N2 C19 C24 C28 -2.9(3) . . . . ?
C21 C20 C25 C26 54.6(3) . . . . ?
C19 C20 C25 C26 -129.2(2) . . . . ?
C21 C20 C25 C27 -68.1(3) . . . . ?
C19 C20 C25 C27 108.0(3) . . . . ?
C23 C24 C28 C30 60.4(3) . . . . ?
C19 C24 C28 C30 -121.1(3) . . . . ?
C23 C24 C28 C29 -62.9(3) . . . . ?
C19 C24 C28 C29 115.5(3) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_wl224
_database_code_depnum_ccdc_archive 'CCDC 2022768'
loop_
_audit_author_name
_audit_author_address
'Qiuming Liang'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H56 Fe N3 Si2'
_chemical_formula_sum            'C36 H56 Fe N3 Si2'
_chemical_formula_weight         642.86

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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   13.5549(12)
_cell_length_b                   17.0278(19)
_cell_length_c                   16.221(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.742(4)
_cell_angle_gamma                90
_cell_volume                     3700.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4263
_cell_measurement_theta_min      1.934
_cell_measurement_theta_max      27.569

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_T_max  0.6997
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16937
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4263
_reflns_number_gt                2778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+3.2621P] 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         4263
_refine_ls_number_parameters     227
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.017
_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 0.500000 0.23174(3) 0.250000 0.02252(17) Uani 1 2 d S T P . .
Si1 Si 0.52591(6) 0.38822(5) 0.16135(5) 0.0288(2) Uani 1 1 d . . . . .
N1 N 0.58562(16) 0.14331(12) 0.22212(15) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.5492(2) 0.07242(15) 0.23741(18) 0.0293(7) Uani 1 1 d . . . . .
N2 N 0.500000 0.34284(16) 0.250000 0.0199(7) Uani 1 2 d S T P C .
C2 C 0.5980(2) -0.00058(16) 0.2326(2) 0.0374(8) Uani 1 1 d . . . . .
H2A H 0.665164 -0.001613 0.222356 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5500(3) -0.06905(17) 0.2424(2) 0.0488(10) Uani 1 1 d . . . . .
H3A H 0.583904 -0.117503 0.239025 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6822(2) 0.15055(15) 0.19638(19) 0.0285(7) Uani 1 1 d . . . . .
C5 C 0.7588(2) 0.18502(15) 0.2525(2) 0.0344(8) Uani 1 1 d . . . . .
C6 C 0.8507(2) 0.19800(17) 0.2255(2) 0.0408(9) Uani 1 1 d . . . . .
H6A H 0.903648 0.221148 0.262674 0.049 Uiso 1 1 calc R U . . .
C7 C 0.8658(2) 0.17790(18) 0.1464(2) 0.0427(9) Uani 1 1 d . . . . .
H7A H 0.928782 0.186996 0.129224 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7900(2) 0.14482(19) 0.0923(2) 0.0400(8) Uani 1 1 d . . . . .
H8A H 0.801420 0.131251 0.037752 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6965(2) 0.13038(17) 0.11482(19) 0.0316(7) Uani 1 1 d . . . . .
C10 C 0.7441(3) 0.20454(18) 0.3409(2) 0.0482(10) Uani 1 1 d . . . . .
H10A H 0.671731 0.213567 0.343595 0.058 Uiso 1 1 calc R U . A 1
C11 C 0.8057(3) 0.27319(19) 0.3790(2) 0.0514(10) Uani 1 1 d . . . . .
H11A H 0.801432 0.316378 0.338724 0.077 Uiso 1 1 calc R U . . .
H11B H 0.780138 0.290783 0.429308 0.077 Uiso 1 1 calc R U . . .
H11C H 0.875489 0.256866 0.393839 0.077 Uiso 1 1 calc R U . . .
C12 C 0.7896(8) 0.1284(6) 0.4068(6) 0.055(3) Uani 0.5 1 d . . P B 1
H12A H 0.780021 0.141085 0.463983 0.083 Uiso 0.5 1 calc R U P B 1
H12B H 0.753591 0.079922 0.388968 0.083 Uiso 0.5 1 calc R U P B 1
H12C H 0.860892 0.121168 0.404719 0.083 Uiso 0.5 1 calc R U P B 1
C12A C 0.7392(6) 0.1373(6) 0.3864(6) 0.040(2) Uani 0.5 1 d . . P B 2
H12D H 0.729657 0.151032 0.443327 0.061 Uiso 0.5 1 calc R U P B 2
H12E H 0.683004 0.105148 0.360401 0.061 Uiso 0.5 1 calc R U P B 2
H12F H 0.801434 0.107685 0.388033 0.061 Uiso 0.5 1 calc R U P B 2
C13 C 0.6159(2) 0.0943(2) 0.0513(2) 0.0453(9) Uani 1 1 d . . . . .
H13A H 0.554409 0.088522 0.077977 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5900(3) 0.1462(3) -0.0260(3) 0.0786(15) Uani 1 1 d . . . . .
H14A H 0.537628 0.120879 -0.065441 0.118 Uiso 1 1 calc R U . . .
H14B H 0.566089 0.197375 -0.009550 0.118 Uiso 1 1 calc R U . . .
H14C H 0.649552 0.153689 -0.052603 0.118 Uiso 1 1 calc R U . . .
C15 C 0.6454(2) 0.0134(2) 0.0241(2) 0.0512(10) Uani 1 1 d . . . . .
H15A H 0.591528 -0.008077 -0.016910 0.077 Uiso 1 1 calc R U . . .
H15B H 0.706486 0.017431 -0.001089 0.077 Uiso 1 1 calc R U . . .
H15C H 0.657133 -0.021495 0.072659 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4839(10) 0.4891(7) 0.1426(10) 0.090(5) Uani 0.5 1 d . U P C 1
H16A H 0.503407 0.507811 0.090291 0.135 Uiso 0.5 1 calc R U P C 1
H16B H 0.411125 0.491277 0.138763 0.135 Uiso 0.5 1 calc R U P C 1
H16C H 0.514643 0.522396 0.188741 0.135 Uiso 0.5 1 calc R U P C 1
C17 C 0.4601(7) 0.3308(6) 0.0665(5) 0.073(3) Uani 0.5 1 d . . P C 1
H17A H 0.473967 0.355893 0.015134 0.109 Uiso 0.5 1 calc R U P C 1
H17B H 0.484749 0.276676 0.068840 0.109 Uiso 0.5 1 calc R U P C 1
H17C H 0.387912 0.330734 0.067326 0.109 Uiso 0.5 1 calc R U P C 1
C18 C 0.6626(5) 0.3800(5) 0.1535(5) 0.0463(18) Uani 0.5 1 d . . P C 1
H18A H 0.675912 0.406231 0.102542 0.069 Uiso 0.5 1 calc R U P C 1
H18B H 0.701847 0.405052 0.202136 0.069 Uiso 0.5 1 calc R U P C 1
H18C H 0.681096 0.324481 0.151685 0.069 Uiso 0.5 1 calc R U P C 1
C16A C 0.4261(9) 0.4638(6) 0.1256(8) 0.073(4) Uani 0.5 1 d . U P C 2
H16D H 0.441008 0.489639 0.074983 0.109 Uiso 0.5 1 calc R U P C 2
H16E H 0.360996 0.437751 0.113806 0.109 Uiso 0.5 1 calc R U P C 2
H16F H 0.424633 0.503009 0.169620 0.109 Uiso 0.5 1 calc R U P C 2
C17A C 0.5304(6) 0.3184(4) 0.0793(4) 0.0402(16) Uani 0.5 1 d . . P C 2
H17D H 0.545276 0.345694 0.029416 0.060 Uiso 0.5 1 calc R U P C 2
H17E H 0.582614 0.279557 0.097108 0.060 Uiso 0.5 1 calc R U P C 2
H17F H 0.465742 0.291862 0.066486 0.060 Uiso 0.5 1 calc R U P C 2
C18A C 0.6495(6) 0.4410(5) 0.1818(5) 0.065(2) Uani 0.5 1 d . . P C 2
H18D H 0.662704 0.466471 0.130439 0.098 Uiso 0.5 1 calc R U P C 2
H18E H 0.647263 0.480860 0.225138 0.098 Uiso 0.5 1 calc R U P C 2
H18F H 0.702669 0.403222 0.200598 0.098 Uiso 0.5 1 calc R U P C 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 N2 1.892(3) . ?
Fe1 N1 1.995(2) . ?
Fe1 N1 1.995(2) 2_655 ?
Si1 N2 1.7152(14) . ?
Si1 C17A 1.792(7) . ?
Si1 C16 1.820(11) . ?
Si1 C18 1.881(6) . ?
Si1 C18A 1.885(7) . ?
Si1 C16A 1.893(11) . ?
Si1 C17 1.923(9) . ?
N1 C1 1.342(3) . ?
N1 C4 1.438(3) . ?
C1 C2 1.416(4) . ?
C1 C1 1.453(5) 2_655 ?
C2 C3 1.356(4) . ?
C3 C3 1.414(6) 2_655 ?
C4 C5 1.401(4) . ?
C4 C9 1.409(4) . ?
C5 C6 1.399(4) . ?
C5 C10 1.514(4) . ?
C6 C7 1.374(5) . ?
C7 C8 1.366(5) . ?
C8 C9 1.393(4) . ?
C9 C13 1.513(5) . ?
C10 C12A 1.369(10) . ?
C10 C11 1.514(4) . ?
C10 C12 1.733(11) . ?
C13 C15 1.520(5) . ?
C13 C14 1.531(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 139.02(6) . . ?
N2 Fe1 N1 139.02(6) . 2_655 ?
N1 Fe1 N1 81.96(12) . 2_655 ?
N2 Si1 C17A 111.0(2) . . ?
N2 Si1 C16 117.8(4) . . ?
N2 Si1 C18 110.6(2) . . ?
C16 Si1 C18 110.2(4) . . ?
N2 Si1 C18A 110.9(3) . . ?
C17A Si1 C18A 108.5(4) . . ?
N2 Si1 C16A 109.6(4) . . ?
C17A Si1 C16A 109.1(5) . . ?
C18A Si1 C16A 107.7(4) . . ?
N2 Si1 C17 108.2(3) . . ?
C16 Si1 C17 104.5(6) . . ?
C18 Si1 C17 104.5(4) . . ?
C1 N1 C4 120.5(2) . . ?
C1 N1 Fe1 113.22(16) . . ?
C4 N1 Fe1 125.99(16) . . ?
N1 C1 C2 126.3(2) . . ?
N1 C1 C1 115.55(14) . 2_655 ?
C2 C1 C1 118.17(16) . 2_655 ?
Si1 N2 Si1 126.44(17) 2_655 . ?
Si1 N2 Fe1 116.78(9) 2_655 . ?
Si1 N2 Fe1 116.78(9) . . ?
C3 C2 C1 120.8(3) . . ?
C2 C3 C3 120.67(18) . 2_655 ?
C5 C4 C9 121.2(2) . . ?
C5 C4 N1 117.7(2) . . ?
C9 C4 N1 120.9(3) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C10 120.9(3) . . ?
C4 C5 C10 121.0(2) . . ?
C7 C6 C5 121.3(3) . . ?
C8 C7 C6 119.9(3) . . ?
C7 C8 C9 122.0(3) . . ?
C8 C9 C4 117.6(3) . . ?
C8 C9 C13 119.0(3) . . ?
C4 C9 C13 123.3(2) . . ?
C12A C10 C5 110.6(5) . . ?
C12A C10 C11 119.6(5) . . ?
C5 C10 C11 114.4(3) . . ?
C5 C10 C12 109.5(4) . . ?
C11 C10 C12 101.7(4) . . ?
C9 C13 C15 111.8(2) . . ?
C9 C13 C14 112.1(3) . . ?
C15 C13 C14 108.8(3) . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_wl312_sq
_database_code_depnum_ccdc_archive 'CCDC 2022767'
loop_
_audit_author_name
_audit_author_address
'Qiuming Liang'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H94 Fe2 N4 O2 [+solvent]'
_chemical_formula_sum            'C68 H94 Fe2 N4 O2'
_chemical_formula_weight         1111.17

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.0997(6)
_cell_length_b                   14.5476(4)
_cell_length_c                   18.3090(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.0630(10)
_cell_angle_gamma                90
_cell_volume                     6645.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    80430
_cell_measurement_theta_min      1.820
_cell_measurement_theta_max      27.529

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.479
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80430
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.820
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15237
_reflns_number_gt                10024
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+2.2746P] 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         15237
_refine_ls_number_parameters     707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.20787(2) 0.54634(3) 0.21908(2) 0.01819(10) Uani 1 1 d . . . . .
O1 O 0.25771(8) 0.46481(13) 0.18400(9) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.13199(9) 0.56456(15) 0.15842(11) 0.0181(5) Uani 1 1 d . . . . .
C1 C 0.12738(11) 0.64619(18) 0.11976(14) 0.0181(5) Uani 1 1 d . . . . .
Fe2 Fe 0.28695(2) 0.39699(2) 0.27804(2) 0.01604(10) Uani 1 1 d . . . . .
O2 O 0.23145(7) 0.46795(13) 0.31032(9) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.21399(9) 0.68097(15) 0.20593(12) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.08237(11) 0.67417(19) 0.05956(14) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.052240 0.634509 0.043246 0.028 Uiso 1 1 calc R U . . .
N3 N 0.29283(8) 0.26343(14) 0.29128(11) 0.0170(4) Uani 1 1 d . . . . .
C3 C 0.08151(12) 0.7577(2) 0.02432(16) 0.0286(6) Uani 1 1 d . . . . .
H3 H 0.050893 0.775143 -0.016056 0.034 Uiso 1 1 calc R U . . .
N4 N 0.36147(8) 0.40199(14) 0.34261(11) 0.0174(5) Uani 1 1 d . . . . .
C4 C 0.12538(12) 0.8175(2) 0.04737(15) 0.0275(6) Uani 1 1 d . . . . .
H4 H 0.124494 0.874992 0.022426 0.033 Uiso 1 1 calc R U . . .
C5 C 0.16980(12) 0.79304(19) 0.10618(15) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.199408 0.833976 0.121101 0.031 Uiso 1 1 calc R U . . .
C6 C 0.17221(11) 0.70840(18) 0.14470(14) 0.0196(6) Uani 1 1 d . . . . .
C7 C 0.08425(11) 0.51305(18) 0.15354(14) 0.0210(6) Uani 1 1 d . . . . .
C8 C 0.07455(11) 0.42937(19) 0.11287(15) 0.0242(6) Uani 1 1 d . . . . .
C9 C 0.03075(13) 0.3766(2) 0.11564(17) 0.0331(7) Uani 1 1 d . . . . .
H9 H 0.024320 0.319566 0.089294 0.040 Uiso 1 1 calc R U . . .
C10 C -0.00351(12) 0.4052(2) 0.15567(17) 0.0362(8) Uani 1 1 d . . . . .
H10 H -0.033111 0.367939 0.157000 0.043 Uiso 1 1 calc R U . . .
C11 C 0.00521(12) 0.4875(2) 0.19357(16) 0.0314(7) Uani 1 1 d . . . . .
H11 H -0.018961 0.507003 0.220415 0.038 Uiso 1 1 calc R U . . .
C12 C 0.04891(11) 0.5437(2) 0.19379(15) 0.0248(6) Uani 1 1 d . . . . .
C13 C 0.10871(13) 0.3997(2) 0.06251(16) 0.0311(7) Uani 1 1 d . . . . .
H13 H 0.146740 0.416384 0.089390 0.037 Uiso 1 1 calc R U . . .
C14 C 0.10689(17) 0.2968(2) 0.0452(2) 0.0533(10) Uani 1 1 d . . . . .
H14A H 0.070342 0.279290 0.016034 0.080 Uiso 1 1 calc R U . . .
H14B H 0.117713 0.262188 0.093188 0.080 Uiso 1 1 calc R U . . .
H14C H 0.131439 0.282863 0.015142 0.080 Uiso 1 1 calc R U . . .
C15 C 0.09179(15) 0.4520(2) -0.01338(17) 0.0450(9) Uani 1 1 d . . . . .
H15A H 0.114628 0.433452 -0.044816 0.067 Uiso 1 1 calc R U . . .
H15B H 0.095576 0.518175 -0.003447 0.067 Uiso 1 1 calc R U . . .
H15C H 0.054323 0.437696 -0.040465 0.067 Uiso 1 1 calc R U . . .
C16 C 0.05475(12) 0.6365(2) 0.23447(17) 0.0320(7) Uani 1 1 d . . . . .
H16 H 0.090033 0.663499 0.234692 0.038 Uiso 1 1 calc R U . . .
C17 C 0.05362(15) 0.6291(3) 0.31746(17) 0.0454(9) Uani 1 1 d . . . . .
H17A H 0.018335 0.607142 0.318476 0.068 Uiso 1 1 calc R U . . .
H17B H 0.060534 0.689678 0.341805 0.068 Uiso 1 1 calc R U . . .
H17C H 0.081253 0.585781 0.345193 0.068 Uiso 1 1 calc R U . . .
C18 C 0.01045(15) 0.7024(2) 0.19085(19) 0.0439(9) Uani 1 1 d . . . . .
H18A H 0.012861 0.711119 0.138891 0.066 Uiso 1 1 calc R U . . .
H18B H 0.014810 0.761747 0.217261 0.066 Uiso 1 1 calc R U . . .
H18C H -0.024626 0.676367 0.188538 0.066 Uiso 1 1 calc R U . . .
C19 C 0.24920(11) 0.75354(18) 0.24537(14) 0.0226(6) Uani 1 1 d . . . . .
C20 C 0.29924(12) 0.7681(2) 0.23257(15) 0.0282(7) Uani 1 1 d . . . . .
C21 C 0.33021(13) 0.8427(2) 0.26911(18) 0.0358(7) Uani 1 1 d . . . . .
H21 H 0.363920 0.853954 0.260806 0.043 Uiso 1 1 calc R U . . .
C22 C 0.31286(13) 0.9000(2) 0.31683(19) 0.0415(8) Uani 1 1 d . . . . .
H22 H 0.334272 0.950743 0.340472 0.050 Uiso 1 1 calc R U . . .
C23 C 0.26435(14) 0.8837(2) 0.33025(18) 0.0363(8) Uani 1 1 d . . . . .
H23 H 0.252940 0.922811 0.364018 0.044 Uiso 1 1 calc R U . . .
C24 C 0.23190(12) 0.81095(19) 0.29516(15) 0.0258(6) Uani 1 1 d . . . . .
C25 C 0.31920(12) 0.7081(2) 0.17923(16) 0.0309(7) Uani 1 1 d . . . . .
H25 H 0.299772 0.648119 0.174331 0.037 Uiso 1 1 calc R U . . .
C26 C 0.37957(14) 0.6874(3) 0.2097(2) 0.0514(10) Uani 1 1 d . . . . .
H26A H 0.390020 0.646338 0.174089 0.077 Uiso 1 1 calc R U . . .
H26B H 0.387299 0.657676 0.259813 0.077 Uiso 1 1 calc R U . . .
H26C H 0.399830 0.744912 0.214618 0.077 Uiso 1 1 calc R U . . .
C27 C 0.30596(17) 0.7506(3) 0.09920(19) 0.0551(10) Uani 1 1 d . . . . .
H27A H 0.319044 0.710169 0.065745 0.083 Uiso 1 1 calc R U . . .
H27B H 0.323306 0.810803 0.102351 0.083 Uiso 1 1 calc R U . . .
H27C H 0.267059 0.757938 0.078361 0.083 Uiso 1 1 calc R U . . .
C28 C 0.17832(12) 0.7981(2) 0.31153(16) 0.0301(7) Uani 1 1 d . . . . .
H28 H 0.164503 0.735742 0.292511 0.036 Uiso 1 1 calc R U . . .
C29 C 0.18356(15) 0.8016(2) 0.39771(17) 0.0421(8) Uani 1 1 d . . . . .
H29A H 0.191823 0.864595 0.416456 0.063 Uiso 1 1 calc R U . . .
H29B H 0.212435 0.760425 0.425458 0.063 Uiso 1 1 calc R U . . .
H29C H 0.149740 0.782055 0.405917 0.063 Uiso 1 1 calc R U . . .
C30 C 0.13668(14) 0.8688(2) 0.26856(18) 0.0413(8) Uani 1 1 d . . . . .
H30A H 0.130737 0.861938 0.213447 0.062 Uiso 1 1 calc R U . . .
H30B H 0.149848 0.930983 0.284306 0.062 Uiso 1 1 calc R U . . .
H30C H 0.102889 0.858750 0.280497 0.062 Uiso 1 1 calc R U . . .
C31 C 0.33475(10) 0.24684(18) 0.35735(14) 0.0183(5) Uani 1 1 d . . . . .
C32 C 0.34374(12) 0.16273(19) 0.39696(15) 0.0248(6) Uani 1 1 d . . . . .
H32 H 0.319872 0.112840 0.379058 0.030 Uiso 1 1 calc R U . . .
C33 C 0.38682(12) 0.1517(2) 0.46156(15) 0.0272(6) Uani 1 1 d . . . . .
H33 H 0.392616 0.094280 0.487352 0.033 Uiso 1 1 calc R U . . .
C34 C 0.42174(12) 0.2245(2) 0.48895(15) 0.0264(6) Uani 1 1 d . . . . .
H34 H 0.451093 0.216609 0.533671 0.032 Uiso 1 1 calc R U . . .
C35 C 0.41412(11) 0.30781(19) 0.45184(14) 0.0224(6) Uani 1 1 d . . . . .
H35 H 0.438273 0.356910 0.471257 0.027 Uiso 1 1 calc R U . . .
C36 C 0.37101(10) 0.32120(18) 0.38551(13) 0.0175(5) Uani 1 1 d . . . . .
C37 C 0.26857(11) 0.18605(18) 0.24507(14) 0.0200(6) Uani 1 1 d . . . . .
C38 C 0.21598(11) 0.15932(19) 0.23949(15) 0.0245(6) Uani 1 1 d . . . . .
C39 C 0.19284(13) 0.0883(2) 0.18994(17) 0.0351(7) Uani 1 1 d . . . . .
H39 H 0.157085 0.070138 0.185440 0.042 Uiso 1 1 calc R U . . .
C40 C 0.22099(14) 0.0435(2) 0.14699(17) 0.0385(8) Uani 1 1 d . . . . .
H40 H 0.204259 -0.003619 0.112235 0.046 Uiso 1 1 calc R U . . .
C41 C 0.27304(14) 0.0676(2) 0.15499(16) 0.0322(7) Uani 1 1 d . . . . .
H41 H 0.292594 0.035068 0.126914 0.039 Uiso 1 1 calc R U . . .
C42 C 0.29792(12) 0.13844(19) 0.20316(15) 0.0254(6) Uani 1 1 d . . . . .
C43 C 0.18515(12) 0.2032(2) 0.28905(16) 0.0307(7) Uani 1 1 d . . . . .
H43 H 0.195664 0.269456 0.295917 0.037 Uiso 1 1 calc R U . . .
C44 C 0.12435(14) 0.1987(3) 0.2558(2) 0.0567(11) Uani 1 1 d . . . . .
H44A H 0.113777 0.225382 0.204355 0.085 Uiso 1 1 calc R U . . .
H44B H 0.107548 0.233384 0.288511 0.085 Uiso 1 1 calc R U . . .
H44C H 0.112644 0.134455 0.253054 0.085 Uiso 1 1 calc R U . . .
C45 C 0.20047(15) 0.1585(3) 0.36769(18) 0.0483(9) Uani 1 1 d . . . . .
H45A H 0.192205 0.092698 0.362329 0.072 Uiso 1 1 calc R U . . .
H45B H 0.180141 0.187177 0.398926 0.072 Uiso 1 1 calc R U . . .
H45C H 0.238916 0.166897 0.392452 0.072 Uiso 1 1 calc R U . . .
C46 C 0.35565(13) 0.1620(2) 0.20821(17) 0.0343(7) Uani 1 1 d . . . . .
H46 H 0.365231 0.219614 0.238950 0.041 Uiso 1 1 calc R U . . .
C47 C 0.36324(16) 0.1803(2) 0.12962(19) 0.0468(9) Uani 1 1 d . . . . .
H47A H 0.359324 0.122628 0.100864 0.070 Uiso 1 1 calc R U . . .
H47B H 0.399091 0.205694 0.136125 0.070 Uiso 1 1 calc R U . . .
H47C H 0.336170 0.224374 0.101607 0.070 Uiso 1 1 calc R U . . .
C48 C 0.39435(14) 0.0876(3) 0.2487(2) 0.0499(10) Uani 1 1 d . . . . .
H48A H 0.386629 0.030536 0.219022 0.075 Uiso 1 1 calc R U . . .
H48B H 0.390234 0.077027 0.299595 0.075 Uiso 1 1 calc R U . . .
H48C H 0.431171 0.107037 0.253797 0.075 Uiso 1 1 calc R U . . .
C49 C 0.40525(10) 0.46576(18) 0.35454(14) 0.0196(6) Uani 1 1 d . . . . .
C50 C 0.40541(11) 0.54858(19) 0.39514(15) 0.0234(6) Uani 1 1 d . . . . .
C51 C 0.44880(13) 0.6078(2) 0.40635(17) 0.0340(7) Uani 1 1 d . . . . .
H51 H 0.449383 0.663060 0.434218 0.041 Uiso 1 1 calc R U . . .
C52 C 0.49115(13) 0.5882(2) 0.37792(17) 0.0364(8) Uani 1 1 d . . . . .
H52 H 0.520207 0.630011 0.385437 0.044 Uiso 1 1 calc R U . . .
C53 C 0.49071(12) 0.5077(2) 0.33875(16) 0.0322(7) Uani 1 1 d . . . . .
H53 H 0.519995 0.494244 0.319618 0.039 Uiso 1 1 calc R U . . .
C54 C 0.44854(12) 0.4451(2) 0.32616(15) 0.0264(6) Uani 1 1 d . . . . .
C55 C 0.36101(12) 0.57208(19) 0.42981(15) 0.0267(6) Uani 1 1 d . . . . .
H55 H 0.327594 0.540529 0.399076 0.032 Uiso 1 1 calc R U . . .
C56 C 0.34937(14) 0.6755(2) 0.42944(18) 0.0373(8) Uani 1 1 d . . . . .
H56A H 0.343824 0.700008 0.377831 0.056 Uiso 1 1 calc R U . . .
H56B H 0.379797 0.706945 0.465033 0.056 Uiso 1 1 calc R U . . .
H56C H 0.317040 0.685723 0.445233 0.056 Uiso 1 1 calc R U . . .
C57 C 0.37503(14) 0.5353(2) 0.51123(17) 0.0388(8) Uani 1 1 d . . . . .
H57A H 0.381594 0.468968 0.510983 0.058 Uiso 1 1 calc R U . . .
H57B H 0.345191 0.546998 0.532293 0.058 Uiso 1 1 calc R U . . .
H57C H 0.407313 0.566203 0.542779 0.058 Uiso 1 1 calc R U . . .
C58 C 0.45280(13) 0.3570(2) 0.28403(18) 0.0396(8) Uani 1 1 d . . . . .
H58 H 0.417081 0.325865 0.270374 0.047 Uiso 1 1 calc R U . . .
C59 C 0.46696(15) 0.3754(3) 0.20998(19) 0.0588(12) Uani 1 1 d . . . . .
H59A H 0.462943 0.318583 0.180074 0.088 Uiso 1 1 calc R U . . .
H59B H 0.504107 0.396898 0.222211 0.088 Uiso 1 1 calc R U . . .
H59C H 0.442905 0.422531 0.180216 0.088 Uiso 1 1 calc R U . . .
C60 C 0.49408(16) 0.2910(3) 0.3334(2) 0.0570(11) Uani 1 1 d . . . . .
H60A H 0.494498 0.234056 0.304927 0.085 Uiso 1 1 calc R U . . .
H60B H 0.484614 0.276948 0.380147 0.085 Uiso 1 1 calc R U . . .
H60C H 0.529634 0.319537 0.346720 0.085 Uiso 1 1 calc R U . . .
C61 C 0.27002(12) 0.4469(2) 0.11270(15) 0.0283(7) Uani 1 1 d . . . . .
C62 C 0.24060(13) 0.5171(2) 0.05356(15) 0.0347(8) Uani 1 1 d . . . . .
H62A H 0.249957 0.507732 0.006027 0.052 Uiso 1 1 calc R U . . .
H62B H 0.251038 0.579256 0.072873 0.052 Uiso 1 1 calc R U . . .
H62C H 0.201849 0.509493 0.043696 0.052 Uiso 1 1 calc R U . . .
C63 C 0.33028(13) 0.4550(3) 0.12939(19) 0.0443(9) Uani 1 1 d . . . . .
H63A H 0.340184 0.442354 0.082719 0.066 Uiso 1 1 calc R U . . .
H63B H 0.347951 0.410486 0.168954 0.066 Uiso 1 1 calc R U . . .
H63C H 0.341646 0.517305 0.147279 0.066 Uiso 1 1 calc R U . . .
C64 C 0.25221(14) 0.3497(2) 0.08677(17) 0.0393(8) Uani 1 1 d . . . . .
H64A H 0.213204 0.345039 0.075528 0.059 Uiso 1 1 calc R U . . .
H64B H 0.269497 0.306180 0.127385 0.059 Uiso 1 1 calc R U . . .
H64C H 0.262451 0.335202 0.040676 0.059 Uiso 1 1 calc R U . . .
C65 C 0.21225(12) 0.4651(2) 0.37720(15) 0.0264(6) Uani 1 1 d . . . . .
C66 C 0.15412(12) 0.4307(2) 0.35248(18) 0.0367(8) Uani 1 1 d . . . . .
H66A H 0.132570 0.469474 0.311024 0.055 Uiso 1 1 calc R U . . .
H66B H 0.139502 0.433546 0.395995 0.055 Uiso 1 1 calc R U . . .
H66C H 0.153160 0.367014 0.334634 0.055 Uiso 1 1 calc R U . . .
C67 C 0.21443(14) 0.5618(2) 0.40905(17) 0.0366(8) Uani 1 1 d . . . . .
H67A H 0.251582 0.583712 0.424387 0.055 Uiso 1 1 calc R U . . .
H67B H 0.200797 0.561540 0.453541 0.055 Uiso 1 1 calc R U . . .
H67C H 0.192320 0.602745 0.369779 0.055 Uiso 1 1 calc R U . . .
C68 C 0.24820(12) 0.3998(2) 0.43479(15) 0.0308(7) Uani 1 1 d . . . . .
H68A H 0.246508 0.338467 0.412107 0.046 Uiso 1 1 calc R U . . .
H68B H 0.236034 0.396634 0.480528 0.046 Uiso 1 1 calc R U . . .
H68C H 0.285210 0.422300 0.448820 0.046 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 O2 1.9664(17) . ?
Fe1 N1 1.984(2) . ?
Fe1 N2 1.985(2) . ?
Fe1 O1 2.0003(18) . ?
Fe1 Fe2 2.9729(5) . ?
O1 C61 1.456(3) . ?
O1 Fe2 1.9363(17) . ?
N1 C1 1.370(3) . ?
N1 C7 1.434(3) . ?
C1 C2 1.414(4) . ?
C1 C6 1.443(4) . ?
Fe2 N3 1.958(2) . ?
Fe2 N4 1.959(2) . ?
Fe2 O2 2.0040(17) . ?
O2 C65 1.453(3) . ?
N2 C6 1.374(3) . ?
N2 C19 1.446(3) . ?
C2 C3 1.373(4) . ?
C2 H2 0.9500 . ?
N3 C31 1.394(3) . ?
N3 C37 1.439(3) . ?
C3 C4 1.400(4) . ?
C3 H3 0.9500 . ?
N4 C36 1.395(3) . ?
N4 C49 1.438(3) . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.411(4) . ?
C7 C12 1.411(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.521(4) . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.528(4) . ?
C13 C14 1.528(4) . ?
C13 C15 1.531(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.532(4) . ?
C16 C18 1.533(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.405(4) . ?
C19 C20 1.409(4) . ?
C20 C21 1.401(4) . ?
C20 C25 1.511(4) . ?
C21 C22 1.377(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.525(4) . ?
C25 C27 1.533(4) . ?
C25 C26 1.539(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.536(4) . ?
C28 C29 1.544(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.406(4) . ?
C31 C36 1.430(4) . ?
C32 C33 1.381(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(4) . ?
C35 H35 0.9500 . ?
C37 C38 1.401(4) . ?
C37 C42 1.414(4) . ?
C38 C39 1.391(4) . ?
C38 C43 1.519(4) . ?
C39 C40 1.386(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(4) . ?
C41 H41 0.9500 . ?
C42 C46 1.521(4) . ?
C43 C45 1.523(4) . ?
C43 C44 1.525(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.517(5) . ?
C46 C47 1.532(4) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.408(4) . ?
C49 C50 1.415(4) . ?
C50 C51 1.389(4) . ?
C50 C55 1.515(4) . ?
C51 C52 1.383(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.371(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(4) . ?
C53 H53 0.9500 . ?
C54 C58 1.517(4) . ?
C55 C57 1.524(4) . ?
C55 C56 1.535(4) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.526(5) . ?
C58 C59 1.530(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.516(4) . ?
C61 C64 1.521(4) . ?
C61 C62 1.522(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.518(4) . ?
C65 C68 1.521(4) . ?
C65 C66 1.535(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
O2 Fe1 N1 124.42(8) . . ?
O2 Fe1 N2 131.21(8) . . ?
N1 Fe1 N2 84.43(9) . . ?
O2 Fe1 O1 81.84(7) . . ?
N1 Fe1 O1 122.40(8) . . ?
N2 Fe1 O1 117.58(8) . . ?
O2 Fe1 Fe2 42.00(5) . . ?
N1 Fe1 Fe2 140.68(6) . . ?
N2 Fe1 Fe2 133.87(7) . . ?
O1 Fe1 Fe2 40.16(5) . . ?
C61 O1 Fe2 124.95(16) . . ?
C61 O1 Fe1 136.80(16) . . ?
Fe2 O1 Fe1 98.07(7) . . ?
C1 N1 C7 118.5(2) . . ?
C1 N1 Fe1 109.09(17) . . ?
C7 N1 Fe1 132.18(17) . . ?
N1 C1 C2 125.4(2) . . ?
N1 C1 C6 116.1(2) . . ?
C2 C1 C6 118.5(2) . . ?
O1 Fe2 N3 127.71(8) . . ?
O1 Fe2 N4 125.47(8) . . ?
N3 Fe2 N4 86.23(9) . . ?
O1 Fe2 O2 82.49(7) . . ?
N3 Fe2 O2 120.78(8) . . ?
N4 Fe2 O2 118.59(8) . . ?
O1 Fe2 Fe1 41.77(5) . . ?
N3 Fe2 Fe1 142.26(6) . . ?
N4 Fe2 Fe1 130.74(6) . . ?
O2 Fe2 Fe1 41.04(5) . . ?
C65 O2 Fe1 129.26(16) . . ?
C65 O2 Fe2 133.77(16) . . ?
Fe1 O2 Fe2 96.96(7) . . ?
C6 N2 C19 115.6(2) . . ?
C6 N2 Fe1 108.22(17) . . ?
C19 N2 Fe1 136.18(17) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C31 N3 C37 118.2(2) . . ?
C31 N3 Fe2 107.00(16) . . ?
C37 N3 Fe2 134.31(17) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C36 N4 C49 117.1(2) . . ?
C36 N4 Fe2 106.87(16) . . ?
C49 N4 Fe2 136.04(17) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N2 C6 C5 124.7(2) . . ?
N2 C6 C1 116.8(2) . . ?
C5 C6 C1 118.4(2) . . ?
C8 C7 C12 120.3(2) . . ?
C8 C7 N1 120.1(2) . . ?
C12 C7 N1 119.4(2) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C13 120.0(3) . . ?
C7 C8 C13 121.2(2) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.0(3) . . ?
C11 C12 C16 118.8(3) . . ?
C7 C12 C16 123.1(2) . . ?
C8 C13 C14 114.6(3) . . ?
C8 C13 C15 110.2(3) . . ?
C14 C13 C15 108.4(3) . . ?
C8 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 113.2(3) . . ?
C12 C16 C18 110.3(3) . . ?
C17 C16 C18 109.2(3) . . ?
C12 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C18 C16 H16 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.6(3) . . ?
C24 C19 N2 118.7(2) . . ?
C20 C19 N2 120.7(2) . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 C25 119.7(3) . . ?
C19 C20 C25 122.2(3) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 119.0(3) . . ?
C23 C24 C28 118.2(3) . . ?
C19 C24 C28 122.8(2) . . ?
C20 C25 C27 111.2(3) . . ?
C20 C25 C26 112.9(3) . . ?
C27 C25 C26 110.2(3) . . ?
C20 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 111.6(2) . . ?
C24 C28 C29 112.7(3) . . ?
C30 C28 C29 109.8(3) . . ?
C24 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 124.6(2) . . ?
N3 C31 C36 116.7(2) . . ?
C32 C31 C36 118.7(2) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
N4 C36 C35 124.7(2) . . ?
N4 C36 C31 116.4(2) . . ?
C35 C36 C31 118.9(2) . . ?
C38 C37 C42 120.0(2) . . ?
C38 C37 N3 120.8(2) . . ?
C42 C37 N3 119.2(2) . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 C43 119.8(3) . . ?
C37 C38 C43 121.3(2) . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 121.5(3) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C37 118.8(3) . . ?
C41 C42 C46 118.4(3) . . ?
C37 C42 C46 122.8(2) . . ?
C38 C43 C45 110.3(3) . . ?
C38 C43 C44 114.5(3) . . ?
C45 C43 C44 108.2(3) . . ?
C38 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C42 112.0(3) . . ?
C48 C46 C47 109.4(3) . . ?
C42 C46 C47 112.4(3) . . ?
C48 C46 H46 107.6 . . ?
C42 C46 H46 107.6 . . ?
C47 C46 H46 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 119.8(2) . . ?
C54 C49 N4 119.6(2) . . ?
C50 C49 N4 120.6(2) . . ?
C51 C50 C49 118.8(3) . . ?
C51 C50 C55 119.3(3) . . ?
C49 C50 C55 121.8(2) . . ?
C52 C51 C50 121.6(3) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C53 C52 C51 119.2(3) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 121.9(3) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C49 118.7(3) . . ?
C53 C54 C58 117.6(3) . . ?
C49 C54 C58 123.7(3) . . ?
C50 C55 C57 109.7(2) . . ?
C50 C55 C56 113.2(2) . . ?
C57 C55 C56 109.8(2) . . ?
C50 C55 H55 108.0 . . ?
C57 C55 H55 108.0 . . ?
C56 C55 H55 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 112.0(3) . . ?
C54 C58 C59 112.1(3) . . ?
C60 C58 C59 108.8(3) . . ?
C54 C58 H58 107.9 . . ?
C60 C58 H58 107.9 . . ?
C59 C58 H58 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1 C61 C63 107.1(2) . . ?
O1 C61 C64 108.6(2) . . ?
C63 C61 C64 109.8(3) . . ?
O1 C61 C62 108.7(2) . . ?
C63 C61 C62 111.6(3) . . ?
C64 C61 C62 110.9(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O2 C65 C67 108.3(2) . . ?
O2 C65 C68 107.9(2) . . ?
C67 C65 C68 111.5(3) . . ?
O2 C65 C66 108.4(2) . . ?
C67 C65 C66 109.8(2) . . ?
C68 C65 C66 110.8(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
C7 N1 C1 C2 -17.6(4) . . . . ?
Fe1 N1 C1 C2 166.7(2) . . . . ?
C7 N1 C1 C6 161.0(2) . . . . ?
Fe1 N1 C1 C6 -14.7(3) . . . . ?
N1 C1 C2 C3 179.9(2) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C19 N2 C6 C5 18.2(4) . . . . ?
Fe1 N2 C6 C5 -163.8(2) . . . . ?
C19 N2 C6 C1 -160.4(2) . . . . ?
Fe1 N2 C6 C1 17.6(3) . . . . ?
C4 C5 C6 N2 -176.9(3) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
N1 C1 C6 N2 -2.1(3) . . . . ?
C2 C1 C6 N2 176.6(2) . . . . ?
N1 C1 C6 C5 179.2(2) . . . . ?
C2 C1 C6 C5 -2.1(4) . . . . ?
C1 N1 C7 C8 110.1(3) . . . . ?
Fe1 N1 C7 C8 -75.4(3) . . . . ?
C1 N1 C7 C12 -74.0(3) . . . . ?
Fe1 N1 C7 C12 100.5(3) . . . . ?
C12 C7 C8 C9 -2.3(4) . . . . ?
N1 C7 C8 C9 173.6(2) . . . . ?
C12 C7 C8 C13 173.7(3) . . . . ?
N1 C7 C8 C13 -10.5(4) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C13 C8 C9 C10 -174.7(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C10 C11 C12 C16 177.4(3) . . . . ?
C8 C7 C12 C11 1.7(4) . . . . ?
N1 C7 C12 C11 -174.2(2) . . . . ?
C8 C7 C12 C16 -175.7(3) . . . . ?
N1 C7 C12 C16 8.4(4) . . . . ?
C9 C8 C13 C14 -24.4(4) . . . . ?
C7 C8 C13 C14 159.7(3) . . . . ?
C9 C8 C13 C15 98.0(3) . . . . ?
C7 C8 C13 C15 -77.8(3) . . . . ?
C11 C12 C16 C17 53.5(4) . . . . ?
C7 C12 C16 C17 -129.2(3) . . . . ?
C11 C12 C16 C18 -69.2(3) . . . . ?
C7 C12 C16 C18 108.1(3) . . . . ?
C6 N2 C19 C24 76.9(3) . . . . ?
Fe1 N2 C19 C24 -100.3(3) . . . . ?
C6 N2 C19 C20 -101.4(3) . . . . ?
Fe1 N2 C19 C20 81.4(3) . . . . ?
C24 C19 C20 C21 -1.8(4) . . . . ?
N2 C19 C20 C21 176.4(2) . . . . ?
C24 C19 C20 C25 -179.8(3) . . . . ?
N2 C19 C20 C25 -1.5(4) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C25 C20 C21 C22 178.6(3) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C22 C23 C24 C28 -178.9(3) . . . . ?
C20 C19 C24 C23 1.5(4) . . . . ?
N2 C19 C24 C23 -176.8(2) . . . . ?
C20 C19 C24 C28 -179.6(3) . . . . ?
N2 C19 C24 C28 2.1(4) . . . . ?
C21 C20 C25 C27 -83.0(4) . . . . ?
C19 C20 C25 C27 94.9(3) . . . . ?
C21 C20 C25 C26 41.4(4) . . . . ?
C19 C20 C25 C26 -140.7(3) . . . . ?
C23 C24 C28 C30 75.6(3) . . . . ?
C19 C24 C28 C30 -103.3(3) . . . . ?
C23 C24 C28 C29 -48.5(4) . . . . ?
C19 C24 C28 C29 132.6(3) . . . . ?
C37 N3 C31 C32 -22.9(3) . . . . ?
Fe2 N3 C31 C32 163.8(2) . . . . ?
C37 N3 C31 C36 156.5(2) . . . . ?
Fe2 N3 C31 C36 -16.8(2) . . . . ?
N3 C31 C32 C33 179.1(2) . . . . ?
C36 C31 C32 C33 -0.3(4) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C49 N4 C36 C35 17.2(3) . . . . ?
Fe2 N4 C36 C35 -162.9(2) . . . . ?
C49 N4 C36 C31 -160.7(2) . . . . ?
Fe2 N4 C36 C31 19.2(2) . . . . ?
C34 C35 C36 N4 -177.4(2) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
N3 C31 C36 N4 -1.7(3) . . . . ?
C32 C31 C36 N4 177.7(2) . . . . ?
N3 C31 C36 C35 -179.7(2) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C31 N3 C37 C38 111.4(3) . . . . ?
Fe2 N3 C37 C38 -77.6(3) . . . . ?
C31 N3 C37 C42 -70.5(3) . . . . ?
Fe2 N3 C37 C42 100.5(3) . . . . ?
C42 C37 C38 C39 -2.6(4) . . . . ?
N3 C37 C38 C39 175.5(2) . . . . ?
C42 C37 C38 C43 174.4(2) . . . . ?
N3 C37 C38 C43 -7.5(4) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C43 C38 C39 C40 -176.5(3) . . . . ?
C38 C39 C40 C41 1.9(5) . . . . ?
C39 C40 C41 C42 -2.4(5) . . . . ?
C40 C41 C42 C37 0.4(4) . . . . ?
C40 C41 C42 C46 -179.2(3) . . . . ?
C38 C37 C42 C41 2.2(4) . . . . ?
N3 C37 C42 C41 -176.0(2) . . . . ?
C38 C37 C42 C46 -178.2(3) . . . . ?
N3 C37 C42 C46 3.7(4) . . . . ?
C39 C38 C43 C45 94.9(3) . . . . ?
C37 C38 C43 C45 -82.1(3) . . . . ?
C39 C38 C43 C44 -27.5(4) . . . . ?
C37 C38 C43 C44 155.5(3) . . . . ?
C41 C42 C46 C48 -70.1(4) . . . . ?
C37 C42 C46 C48 110.3(3) . . . . ?
C41 C42 C46 C47 53.5(4) . . . . ?
C37 C42 C46 C47 -126.1(3) . . . . ?
C36 N4 C49 C54 72.9(3) . . . . ?
Fe2 N4 C49 C54 -106.9(3) . . . . ?
C36 N4 C49 C50 -106.5(3) . . . . ?
Fe2 N4 C49 C50 73.6(3) . . . . ?
C54 C49 C50 C51 -0.3(4) . . . . ?
N4 C49 C50 C51 179.1(2) . . . . ?
C54 C49 C50 C55 -177.3(2) . . . . ?
N4 C49 C50 C55 2.1(4) . . . . ?
C49 C50 C51 C52 0.9(4) . . . . ?
C55 C50 C51 C52 178.0(3) . . . . ?
C50 C51 C52 C53 -1.0(5) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C52 C53 C54 C49 0.2(4) . . . . ?
C52 C53 C54 C58 -178.4(3) . . . . ?
C50 C49 C54 C53 -0.2(4) . . . . ?
N4 C49 C54 C53 -179.7(2) . . . . ?
C50 C49 C54 C58 178.2(3) . . . . ?
N4 C49 C54 C58 -1.3(4) . . . . ?
C51 C50 C55 C57 -87.0(3) . . . . ?
C49 C50 C55 C57 90.0(3) . . . . ?
C51 C50 C55 C56 36.1(4) . . . . ?
C49 C50 C55 C56 -147.0(3) . . . . ?
C53 C54 C58 C60 72.5(4) . . . . ?
C49 C54 C58 C60 -105.9(3) . . . . ?
C53 C54 C58 C59 -50.1(4) . . . . ?
C49 C54 C58 C59 131.4(3) . . . . ?
Fe2 O1 C61 C63 -57.3(3) . . . . ?
Fe1 O1 C61 C63 128.7(2) . . . . ?
Fe2 O1 C61 C64 61.2(3) . . . . ?
Fe1 O1 C61 C64 -112.8(3) . . . . ?
Fe2 O1 C61 C62 -178.02(19) . . . . ?
Fe1 O1 C61 C62 7.9(4) . . . . ?
Fe1 O2 C65 C67 -52.9(3) . . . . ?
Fe2 O2 C65 C67 128.3(2) . . . . ?
Fe1 O2 C65 C68 -173.77(18) . . . . ?
Fe2 O2 C65 C68 7.4(4) . . . . ?
Fe1 O2 C65 C66 66.2(3) . . . . ?
Fe2 O2 C65 C66 -112.6(2) . . . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.076



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_wl311
_database_code_depnum_ccdc_archive 'CCDC 2009200'
loop_
_audit_author_name
_audit_author_address
'Qiuming Liang'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 Cl2 Fe N2, C4 H10 O'
_chemical_formula_sum            'C34 H48 Cl2 Fe N2 O'
_chemical_formula_weight         627.49

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.2114(4)
_cell_length_b                   17.4996(9)
_cell_length_c                   10.2150(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.721(2)
_cell_angle_gamma                90
_cell_volume                     1707.30(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12454
_cell_measurement_theta_min      2.429
_cell_measurement_theta_max      27.489

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.625
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12468
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4044
_reflns_number_gt                2945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+0.9936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4044
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.37080(4) 0.250000 0.45734(5) 0.01769(13) Uani 1 2 d S T P . .
Cl1 Cl 0.32705(9) 0.250000 0.23130(10) 0.0348(2) Uani 1 2 d S T P . .
N1 N 0.25512(17) 0.32337(10) 0.51403(19) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.1453(2) 0.29184(11) 0.5338(2) 0.0148(4) Uani 1 1 d . . . . .
Cl2 Cl 0.59332(8) 0.250000 0.59092(10) 0.0280(2) Uani 1 2 d S T P . .
C2 C 0.0347(2) 0.33108(12) 0.5586(2) 0.0189(5) Uani 1 1 d . . . . .
H2 H 0.033289 0.385353 0.559532 0.023 Uiso 1 1 calc R U . . .
C3 C -0.0690(2) 0.29085(12) 0.5808(2) 0.0213(5) Uani 1 1 d . . . . .
H3 H -0.143021 0.317463 0.596754 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2810(2) 0.40475(12) 0.5334(2) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.3682(2) 0.42940(12) 0.6664(3) 0.0218(5) Uani 1 1 d . . . . .
C6 C 0.4025(3) 0.50687(13) 0.6817(3) 0.0316(6) Uani 1 1 d . . . . .
H6 H 0.459529 0.525760 0.770838 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3553(3) 0.55656(14) 0.5701(3) 0.0387(7) Uani 1 1 d . . . . .
H7 H 0.382263 0.608786 0.581990 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2690(3) 0.53049(14) 0.4415(3) 0.0338(6) Uani 1 1 d . . . . .
H8 H 0.236665 0.565417 0.365555 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2278(2) 0.45413(13) 0.4194(3) 0.0241(5) Uani 1 1 d . . . . .
C10 C 0.4222(2) 0.37592(14) 0.7909(3) 0.0271(5) Uani 1 1 d . . . . .
H10 H 0.409385 0.322514 0.753728 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5776(3) 0.38672(17) 0.8740(3) 0.0429(7) Uani 1 1 d . . . . .
H11A H 0.630131 0.385036 0.810141 0.064 Uiso 1 1 calc R U . . .
H11B H 0.610328 0.345793 0.943428 0.064 Uiso 1 1 calc R U . . .
H11C H 0.592410 0.436273 0.921682 0.064 Uiso 1 1 calc R U . . .
C12 C 0.3367(3) 0.38369(18) 0.8861(3) 0.0446(7) Uani 1 1 d . . . . .
H12A H 0.343936 0.436159 0.921475 0.067 Uiso 1 1 calc R U . . .
H12B H 0.372897 0.348200 0.964957 0.067 Uiso 1 1 calc R U . . .
H12C H 0.238445 0.371687 0.833011 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1268(3) 0.42841(14) 0.2777(3) 0.0305(6) Uani 1 1 d . . . . .
H13 H 0.114843 0.371828 0.281540 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1809(3) 0.44540(18) 0.1593(3) 0.0458(8) Uani 1 1 d . . . . .
H14A H 0.117059 0.423239 0.071951 0.069 Uiso 1 1 calc R U . . .
H14B H 0.274316 0.423047 0.181657 0.069 Uiso 1 1 calc R U . . .
H14C H 0.186208 0.500823 0.148354 0.069 Uiso 1 1 calc R U . . .
C15 C -0.0175(3) 0.46567(19) 0.2464(3) 0.0512(8) Uani 1 1 d . . . . .
H15A H -0.009314 0.521136 0.238464 0.077 Uiso 1 1 calc R U . . .
H15B H -0.051852 0.454213 0.322504 0.077 Uiso 1 1 calc R U . . .
H15C H -0.083412 0.445422 0.158219 0.077 Uiso 1 1 calc R U . . .
O1 O 0.8159(13) 0.250000 0.0771(13) 0.029(6) Uani 0.5 2 d S T P A 1
C16 C 0.819(3) 0.250000 0.213(3) 0.034(4) Uani 0.5 2 d S T P A 1
H16A H 0.870291 0.294140 0.259821 0.041 Uiso 0.25 1 d R U P A 1
H16B H 0.870291 0.205860 0.259821 0.041 Uiso 0.25 1 d R U P A 1
C17 C 0.675(4) 0.250000 0.223(3) 0.056(7) Uani 0.5 2 d S T P A 1
H17A H 0.688891 0.250000 0.320944 0.084 Uiso 0.5 2 d R U P A 1
H17B H 0.622949 0.294790 0.179874 0.084 Uiso 0.25 1 d R U P A 1
H17C H 0.622949 0.205210 0.179874 0.084 Uiso 0.25 1 d R U P A 1
C18 C 0.943(3) 0.250000 0.054(2) 0.045(5) Uani 0.5 2 d S T P A 1
H18A H 0.995584 0.205780 0.098650 0.054 Uiso 0.25 1 d R U P A 1
H18B H 0.995584 0.294220 0.098650 0.054 Uiso 0.25 1 d R U P A 1
C19 C 0.933(3) 0.250000 -0.087(3) 0.054(10) Uani 0.5 2 d S T P A 1
H19A H 1.025484 0.250000 -0.092399 0.082 Uiso 0.5 2 d R U P A 1
H19B H 0.883734 0.205210 -0.132679 0.082 Uiso 0.25 1 d R U P A 1
H19C H 0.883734 0.294790 -0.132679 0.082 Uiso 0.25 1 d R U P A 1
O1A O 0.8193(16) 0.229(2) 0.0804(16) 0.029(6) Uani 0.25 1 d . . P B 2
C16A C 0.798(3) 0.228(2) 0.195(3) 0.034(4) Uani 0.25 1 d . . P B 2
H16C H 0.838027 0.275566 0.237672 0.041 Uiso 0.25 1 d R U P B 2
H16D H 0.859687 0.188576 0.246652 0.041 Uiso 0.25 1 d R U P B 2
C17A C 0.698(4) 0.222(3) 0.234(3) 0.056(7) Uani 0.25 1 d . . P B 2
H17D H 0.718483 0.223945 0.332804 0.084 Uiso 0.25 1 d R U P B 2
H17E H 0.634643 0.262335 0.188773 0.084 Uiso 0.25 1 d R U P B 2
H17F H 0.656753 0.173575 0.197943 0.084 Uiso 0.25 1 d R U P B 2
C18A C 0.917(3) 0.222(2) 0.042(2) 0.045(5) Uani 0.25 1 d . . P B 2
H18C H 0.976324 0.183336 0.099707 0.054 Uiso 0.25 1 d R U P B 2
H18D H 0.960585 0.269786 0.080627 0.054 Uiso 0.25 1 d R U P B 2
C19A C 0.945(3) 0.222(3) -0.073(3) 0.054(10) Uani 0.25 1 d . . P B 2
H19D H 1.043626 0.225910 -0.056114 0.082 Uiso 0.25 1 d R U P B 2
H19E H 0.911927 0.172920 -0.114864 0.082 Uiso 0.25 1 d R U P B 2
H19F H 0.895757 0.261700 -0.134454 0.082 Uiso 0.25 1 d R U 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 1.9655(17) . ?
Fe1 N1 1.9656(17) 4_565 ?
Fe1 Cl1 2.1911(11) . ?
Fe1 Cl2 2.1979(9) . ?
N1 C1 1.328(2) . ?
N1 C4 1.449(3) . ?
C1 C2 1.419(3) . ?
C1 C1 1.464(4) 4_565 ?
C2 C3 1.356(3) . ?
C2 H2 0.9500 . ?
C3 C3 1.430(4) 4_565 ?
C3 H3 0.9500 . ?
C4 C9 1.397(3) . ?
C4 C5 1.403(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.517(3) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.519(3) . ?
C10 C11 1.524(3) . ?
C10 C12 1.525(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.526(4) . ?
C13 C15 1.538(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O1 C16 1.37(3) . ?
O1 C18 1.40(3) . ?
C16 C17 1.52(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17E 0.48(4) 4_565 ?
C18 C19 1.41(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19F 0.54(5) 4_565 ?
O1A O1A 0.75(8) 4_565 ?
O1A C18A 1.20(3) . ?
O1A C16A 1.26(3) . ?
O1A C18A 1.47(5) 4_565 ?
O1A C16A 1.47(4) 4_565 ?
C16A C16A 0.76(8) 4_565 ?
C16A C17A 1.22(4) . ?
C16A C17A 1.50(6) 4_565 ?
C16A H16C 0.9599 . ?
C16A H16D 0.9601 . ?
C17A C17A 0.98(10) 4_565 ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C17A H17E 0.71(4) 4_565 ?
C18A C18A 0.97(8) 4_565 ?
C18A C19A 1.31(3) . ?
C18A C19A 1.64(6) 4_565 ?
C18A H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C19A C19A 1.00(11) 4_565 ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C19A H19F 0.72(4) 4_565 ?

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 N1 81.57(10) . 4_565 ?
N1 Fe1 Cl1 113.00(6) . . ?
N1 Fe1 Cl1 113.00(6) 4_565 . ?
N1 Fe1 Cl2 114.47(6) . . ?
N1 Fe1 Cl2 114.47(6) 4_565 . ?
Cl1 Fe1 Cl2 115.77(4) . . ?
C1 N1 C4 120.71(17) . . ?
C1 N1 Fe1 113.66(13) . . ?
C4 N1 Fe1 125.63(13) . . ?
N1 C1 C2 126.47(19) . . ?
N1 C1 C1 114.55(11) . 4_565 ?
C2 C1 C1 118.94(12) . 4_565 ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C3 121.28(13) . 4_565 ?
C2 C3 H3 119.4 . . ?
C3 C3 H3 119.4 4_565 . ?
C9 C4 C5 122.9(2) . . ?
C9 C4 N1 119.7(2) . . ?
C5 C4 N1 117.20(19) . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 C10 120.2(2) . . ?
C4 C5 C10 122.69(19) . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.8(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 116.9(2) . . ?
C8 C9 C13 120.1(2) . . ?
C4 C9 C13 123.0(2) . . ?
C5 C10 C11 112.8(2) . . ?
C5 C10 C12 111.0(2) . . ?
C11 C10 C12 110.6(2) . . ?
C5 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 112.5(2) . . ?
C9 C13 C15 110.5(2) . . ?
C14 C13 C15 110.0(2) . . ?
C9 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O1 C18 118.4(19) . . ?
O1 C16 C17 113(3) . . ?
O1 C16 H16A 108.7 . . ?
C17 C16 H16A 109.5 . . ?
O1 C16 H16B 108.7 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 107.1 . . ?
C16 C17 H17A 106.2 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 111.1 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17E 123(6) . 4_565 ?
H17A C17 H17E 122.0 . 4_565 ?
H17B C17 H17E 81.2 . 4_565 ?
H17C C17 H17E 28.2 . 4_565 ?
O1 C18 C19 116(2) . . ?
O1 C18 H18A 108.5 . . ?
C19 C18 H18A 108.0 . . ?
O1 C18 H18B 108.5 . . ?
C19 C18 H18B 108.0 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.2 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19F 133(5) . 4_565 ?
H19A C19 H19F 110.6 . 4_565 ?
H19B C19 H19F 33.9 . 4_565 ?
H19C C19 H19F 77.8 . 4_565 ?
O1A O1A C18A 95(3) 4_565 . ?
O1A O1A C16A 90(3) 4_565 . ?
C18A O1A C16A 137(3) . . ?
C16A C16A C17A 95(3) 4_565 . ?
C16A C16A O1A 90(3) 4_565 . ?
C17A C16A O1A 138(3) . . ?
C16A C16A H16C 30.2 4_565 . ?
C17A C16A H16C 101.4 . . ?
O1A C16A H16C 103.3 . . ?
O1A C16A H16C 76.1 4_565 . ?
C17A C16A H16C 66.1 4_565 . ?
C16A C16A H16D 136.2 4_565 . ?
C17A C16A H16D 102.5 . . ?
O1A C16A H16D 102.8 . . ?
O1A C16A H16D 123.8 4_565 . ?
C17A C16A H16D 130.5 4_565 . ?
H16C C16A H16D 106.3 . . ?
H16A C16A H16B 81.3 4_565 4_565 ?
C17A C17A C16A 85(3) 4_565 . ?
C17A C17A H17D 87.9 4_565 . ?
C16A C17A H17D 116.7 . . ?
C16A C17A H17D 110.3 4_565 . ?
C17A C17A H17E 42.6 4_565 . ?
C16A C17A H17E 106.3 . . ?
C16A C17A H17E 81.6 4_565 . ?
H17D C17A H17E 109.5 . . ?
C17A C17A H17F 151.9 4_565 . ?
C16A C17A H17F 105.2 . . ?
C16A C17A H17F 131.7 4_565 . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
H17B C17A H17C 79.6 4_565 4_565 ?
H17B C17A H17E 43.7 4_565 4_565 ?
H17C C17A H17E 35.9 4_565 4_565 ?
C18A C18A O1A 85(3) 4_565 . ?
C18A C18A C19A 91(3) 4_565 . ?
O1A C18A C19A 140(3) . . ?
C18A C18A H18C 135.1 4_565 . ?
O1A C18A H18C 106.9 . . ?
C19A C18A H18C 104.3 . . ?
O1A C18A H18C 126.6 4_565 . ?
C19A C18A H18C 128.9 4_565 . ?
C18A C18A H18D 29.8 4_565 . ?
O1A C18A H18D 96.2 . . ?
C19A C18A H18D 98.8 . . ?
O1A C18A H18D 69.3 4_565 . ?
C19A C18A H18D 66.1 4_565 . ?
H18C C18A H18D 105.3 . . ?
H18A C18A H18B 77.0 4_565 4_565 ?
C19A C19A C18A 89(3) 4_565 . ?
C19A C19A H19D 85.4 4_565 . ?
C18A C19A H19D 113.0 . . ?
C18A C19A H19D 105.4 4_565 . ?
C19A C19A H19E 152.4 4_565 . ?
C18A C19A H19E 104.7 . . ?
C18A C19A H19E 136.9 4_565 . ?
H19D C19A H19E 109.5 . . ?
C19A C19A H19F 42.9 4_565 . ?
C18A C19A H19F 110.5 . . ?
C18A C19A H19F 81.1 4_565 . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
H19B C19A H19C 83.2 4_565 4_565 ?
C19A C19A H19F 66(8) 4_565 4_565 ?
C18A C19A H19F 118(3) . 4_565 ?
C18A C19A H19F 98(6) 4_565 4_565 ?
H19D C19A H19F 119.5 . 4_565 ?
H19E C19A H19F 86.6 . 4_565 ?
H19F C19A H19F 22.9 . 4_565 ?
H19B C19A H19F 37.7 4_565 4_565 ?
H19C C19A H19F 47.2 4_565 4_565 ?

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
C4 N1 C1 C2 7.7(3) . . . . ?
Fe1 N1 C1 C2 -172.00(18) . . . . ?
C4 N1 C1 C1 -170.14(14) . . . 4_565 ?
Fe1 N1 C1 C1 10.19(15) . . . 4_565 ?
N1 C1 C2 C3 -178.1(2) . . . . ?
C1 C1 C2 C3 -0.4(3) 4_565 . . . ?
C1 C2 C3 C3 0.4(3) . . . 4_565 ?
C1 N1 C4 C9 -92.3(3) . . . . ?
Fe1 N1 C4 C9 87.3(2) . . . . ?
C1 N1 C4 C5 92.1(2) . . . . ?
Fe1 N1 C4 C5 -88.3(2) . . . . ?
C9 C4 C5 C6 -0.7(3) . . . . ?
N1 C4 C5 C6 174.76(19) . . . . ?
C9 C4 C5 C10 178.1(2) . . . . ?
N1 C4 C5 C10 -6.4(3) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
C10 C5 C6 C7 179.7(2) . . . . ?
C5 C6 C7 C8 2.0(4) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C4 -1.6(4) . . . . ?
C7 C8 C9 C13 177.0(2) . . . . ?
C5 C4 C9 C8 2.2(3) . . . . ?
N1 C4 C9 C8 -173.2(2) . . . . ?
C5 C4 C9 C13 -176.4(2) . . . . ?
N1 C4 C9 C13 8.3(3) . . . . ?
C6 C5 C10 C11 -46.4(3) . . . . ?
C4 C5 C10 C11 134.8(2) . . . . ?
C6 C5 C10 C12 78.5(3) . . . . ?
C4 C5 C10 C12 -100.3(3) . . . . ?
C8 C9 C13 C14 57.9(3) . . . . ?
C4 C9 C13 C14 -123.6(2) . . . . ?
C8 C9 C13 C15 -65.5(3) . . . . ?
C4 C9 C13 C15 113.0(3) . . . . ?
C18 O1 C16 C17 180.000(3) . . . . ?
C16 O1 C18 C19 180.000(2) . . . . ?
O1A O1A C16A C16A -0.002(12) 4_565 . . 4_565 ?
C18A O1A C16A C16A 99(6) . . . 4_565 ?
C18A O1A C16A C16A 43(3) 4_565 . . 4_565 ?
O1A O1A C16A C17A 97(7) 4_565 . . . ?
C18A O1A C16A C17A -164(6) . . . . ?
C18A O1A C16A C17A 140(5) 4_565 . . . ?
C16A O1A C16A C17A 97(7) 4_565 . . . ?
C18A O1A C16A O1A 99(6) . . . 4_565 ?
C18A O1A C16A O1A 43(3) 4_565 . . 4_565 ?
C16A O1A C16A O1A 0.002(15) 4_565 . . 4_565 ?
O1A O1A C16A C17A 42.8(18) 4_565 . . 4_565 ?
C18A O1A C16A C17A 141(5) . . . 4_565 ?
C18A O1A C16A C17A 86(3) 4_565 . . 4_565 ?
C16A O1A C16A C17A 42.8(18) 4_565 . . 4_565 ?
C16A C16A C17A C17A 0.000(4) 4_565 . . 4_565 ?
O1A C16A C17A C17A -95(6) . . . 4_565 ?
O1A C16A C17A C17A -52(3) 4_565 . . 4_565 ?
O1A C16A C17A C16A -95(6) . . . 4_565 ?
O1A C16A C17A C16A -52(3) 4_565 . . 4_565 ?
C17A C16A C17A C16A 0.000(13) 4_565 . . 4_565 ?
O1A O1A C18A C18A 0.001(3) 4_565 . . 4_565 ?
C16A O1A C18A C18A -97(6) . . . 4_565 ?
C16A O1A C18A C18A -52(4) 4_565 . . 4_565 ?
O1A O1A C18A C19A -84(6) 4_565 . . . ?
C16A O1A C18A C19A 179(6) . . . . ?
C18A O1A C18A C19A -84(6) 4_565 . . . ?
C16A O1A C18A C19A -136(5) 4_565 . . . ?
C16A O1A C18A O1A -97(6) . . . 4_565 ?
C18A O1A C18A O1A -0.001(4) 4_565 . . 4_565 ?
C16A O1A C18A O1A -52(4) 4_565 . . 4_565 ?
O1A O1A C18A C19A -37.8(18) 4_565 . . 4_565 ?
C16A O1A C18A C19A -134(5) . . . 4_565 ?
C18A O1A C18A C19A -37.8(18) 4_565 . . 4_565 ?
C16A O1A C18A C19A -90(3) 4_565 . . 4_565 ?
C18A C18A C19A C19A 0.002(5) 4_565 . . 4_565 ?
O1A C18A C19A C19A 82(6) . . . 4_565 ?
O1A C18A C19A C19A 42(3) 4_565 . . 4_565 ?
O1A C18A C19A C18A 82(6) . . . 4_565 ?
O1A C18A C19A C18A 42(3) 4_565 . . 4_565 ?
C19A C18A C19A C18A -0.002(16) 4_565 . . 4_565 ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_wl308
_database_code_depnum_ccdc_archive 'CCDC 2009199'
loop_
_audit_author_name
_audit_author_address
'Qiuming Liang'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 Cl2 Fe N2, C16 H36 N'
_chemical_formula_sum            'C46 H74 Cl2 Fe N3'
_chemical_formula_weight         795.83

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   24.511(3)
_cell_length_b                   11.9033(11)
_cell_length_c                   32.937(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.358(5)
_cell_angle_gamma                90
_cell_volume                     9387.0(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    78311
_cell_measurement_theta_min      2.391
_cell_measurement_theta_max      27.538

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale blue purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             3448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.467
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_T_max  0.7394
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78310
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10788
_reflns_number_gt                6424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+9.8425P] 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         10788
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.17567(2) 0.60910(3) 0.13855(2) 0.01790(10) Uani 1 1 d . . . . .
Cl1 Cl 0.18465(3) 0.77779(6) 0.17039(2) 0.03192(18) Uani 1 1 d . . . . .
N1 N 0.20705(8) 0.58810(16) 0.08718(6) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.16929(10) 0.54492(19) 0.05501(8) 0.0169(6) Uani 1 1 d . . . . .
Cl2 Cl 0.20109(3) 0.47173(5) 0.18658(2) 0.02716(17) Uani 1 1 d . . . . .
N2 N 0.10414(8) 0.58247(17) 0.09715(7) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.18032(11) 0.5068(2) 0.01673(8) 0.0199(6) Uani 1 1 d . . . . .
H2 H 0.217356 0.509757 0.012330 0.024 Uiso 1 1 calc R U . . .
N3 N -0.16665(9) 0.11938(17) 0.29737(6) 0.0191(5) Uani 1 1 d . . . . .
C3 C 0.13834(11) 0.4660(2) -0.01387(8) 0.0241(6) Uani 1 1 d . . . . .
H3 H 0.146495 0.440950 -0.039305 0.029 Uiso 1 1 calc R U . . .
C4 C 0.08310(11) 0.4608(2) -0.00811(9) 0.0268(7) Uani 1 1 d . . . . .
H4 H 0.054440 0.430968 -0.029456 0.032 Uiso 1 1 calc R U . . .
C5 C 0.07044(11) 0.4984(2) 0.02800(8) 0.0227(6) Uani 1 1 d . . . . .
H5 H 0.032890 0.495548 0.031274 0.027 Uiso 1 1 calc R U . . .
C6 C 0.11239(10) 0.5416(2) 0.06055(8) 0.0169(6) Uani 1 1 d . . . . .
C7 C 0.26310(10) 0.6071(2) 0.08250(7) 0.0179(6) Uani 1 1 d . . . . .
C8 C 0.27977(11) 0.7191(2) 0.07778(8) 0.0205(6) Uani 1 1 d . . . . .
C9 C 0.33465(12) 0.7389(2) 0.07459(8) 0.0263(7) Uani 1 1 d . . . . .
H9 H 0.346393 0.813765 0.071276 0.032 Uiso 1 1 calc R U . . .
C10 C 0.37250(11) 0.6519(2) 0.07613(9) 0.0288(7) Uani 1 1 d . . . . .
H10 H 0.409768 0.667085 0.073832 0.035 Uiso 1 1 calc R U . . .
C11 C 0.35572(11) 0.5427(2) 0.08105(8) 0.0254(6) Uani 1 1 d . . . . .
H11 H 0.381967 0.483370 0.082469 0.031 Uiso 1 1 calc R U . . .
C12 C 0.30110(10) 0.5180(2) 0.08397(8) 0.0199(6) Uani 1 1 d . . . . .
C13 C 0.23817(12) 0.8148(2) 0.07547(8) 0.0247(6) Uani 1 1 d . . . . .
H13 H 0.211863 0.794146 0.093647 0.030 Uiso 1 1 calc R U . . .
C14 C 0.26539(14) 0.9272(2) 0.09145(10) 0.0380(8) Uani 1 1 d . . . . .
H14A H 0.288545 0.953915 0.072578 0.057 Uiso 1 1 calc R U . . .
H14B H 0.288757 0.916677 0.119299 0.057 Uiso 1 1 calc R U . . .
H14C H 0.236231 0.982654 0.092649 0.057 Uiso 1 1 calc R U . . .
C15 C 0.20348(12) 0.8285(2) 0.03131(9) 0.0315(7) Uani 1 1 d . . . . .
H15A H 0.228111 0.847937 0.012532 0.047 Uiso 1 1 calc R U . . .
H15B H 0.175974 0.888540 0.030856 0.047 Uiso 1 1 calc R U . . .
H15C H 0.184095 0.757943 0.022232 0.047 Uiso 1 1 calc R U . . .
C16 C 0.28531(11) 0.3964(2) 0.09016(9) 0.0262(6) Uani 1 1 d . . . . .
H16 H 0.244029 0.393402 0.088061 0.031 Uiso 1 1 calc R U . . .
C17 C 0.31386(12) 0.3563(2) 0.13366(9) 0.0339(8) Uani 1 1 d . . . . .
H17A H 0.302770 0.278587 0.137569 0.051 Uiso 1 1 calc R U . . .
H17B H 0.302621 0.404532 0.154547 0.051 Uiso 1 1 calc R U . . .
H17C H 0.354483 0.359977 0.136726 0.051 Uiso 1 1 calc R U . . .
C18 C 0.29925(13) 0.3188(2) 0.05661(10) 0.0374(8) Uani 1 1 d . . . . .
H18A H 0.278911 0.343779 0.029179 0.056 Uiso 1 1 calc R U . . .
H18B H 0.288234 0.241652 0.061528 0.056 Uiso 1 1 calc R U . . .
H18C H 0.339492 0.321275 0.057675 0.056 Uiso 1 1 calc R U . . .
C19 C 0.04864(10) 0.6129(2) 0.10059(8) 0.0183(6) Uani 1 1 d . . . . .
C20 C 0.02629(11) 0.7158(2) 0.08296(8) 0.0224(6) Uani 1 1 d . . . . .
C21 C -0.02609(11) 0.7478(2) 0.08901(9) 0.0262(7) Uani 1 1 d . . . . .
H21 H -0.041646 0.816817 0.077511 0.031 Uiso 1 1 calc R U . . .
C22 C -0.05603(12) 0.6827(2) 0.11107(9) 0.0303(7) Uani 1 1 d . . . . .
H22 H -0.091443 0.707017 0.115030 0.036 Uiso 1 1 calc R U . . .
C23 C -0.03387(11) 0.5818(2) 0.12733(9) 0.0276(7) Uani 1 1 d . . . . .
H23 H -0.054772 0.536160 0.142157 0.033 Uiso 1 1 calc R U . . .
C24 C 0.01833(11) 0.5449(2) 0.12261(8) 0.0221(6) Uani 1 1 d . . . . .
C25 C 0.05704(12) 0.7911(2) 0.05824(9) 0.0277(7) Uani 1 1 d . . . . .
H25 H 0.094679 0.757223 0.059422 0.033 Uiso 1 1 calc R U . . .
C26 C 0.06601(15) 0.9079(2) 0.07693(10) 0.0497(10) Uani 1 1 d . . . . .
H26A H 0.086799 0.953538 0.060629 0.074 Uiso 1 1 calc R U . . .
H26B H 0.087290 0.902525 0.105660 0.074 Uiso 1 1 calc R U . . .
H26C H 0.029745 0.942970 0.076563 0.074 Uiso 1 1 calc R U . . .
C27 C 0.02741(15) 0.7981(3) 0.01264(10) 0.0498(10) Uani 1 1 d . . . . .
H27A H 0.048919 0.846189 -0.002326 0.075 Uiso 1 1 calc R U . . .
H27B H -0.009983 0.829857 0.010487 0.075 Uiso 1 1 calc R U . . .
H27C H 0.024241 0.722627 0.000445 0.075 Uiso 1 1 calc R U . . .
C28 C 0.03936(11) 0.4308(2) 0.13948(9) 0.0265(7) Uani 1 1 d . . . . .
H28 H 0.077961 0.420440 0.134653 0.032 Uiso 1 1 calc R U . . .
C29 C 0.04220(13) 0.4227(3) 0.18622(10) 0.0410(8) Uani 1 1 d . . . . .
H29A H 0.005232 0.438100 0.191827 0.062 Uiso 1 1 calc R U . . .
H29B H 0.069061 0.477865 0.200834 0.062 Uiso 1 1 calc R U . . .
H29C H 0.054129 0.347002 0.195948 0.062 Uiso 1 1 calc R U . . .
C30 C 0.00216(12) 0.3382(2) 0.11595(10) 0.0370(8) Uani 1 1 d . . . . .
H30A H 0.002807 0.342263 0.086343 0.055 Uiso 1 1 calc R U . . .
H30B H -0.036211 0.348349 0.119518 0.055 Uiso 1 1 calc R U . . .
H30C H 0.016093 0.264679 0.126948 0.055 Uiso 1 1 calc R U . . .
C31 C -0.15956(11) 0.1922(2) 0.26099(8) 0.0244(6) Uani 1 1 d . . . . .
H31A H -0.188800 0.251038 0.256757 0.029 Uiso 1 1 calc R U . . .
H31B H -0.122967 0.230632 0.268638 0.029 Uiso 1 1 calc R U . . .
C32 C -0.16254(13) 0.1323(2) 0.22016(9) 0.0328(7) Uani 1 1 d . . . . .
H32A H -0.198062 0.090041 0.212682 0.039 Uiso 1 1 calc R U . . .
H32B H -0.131405 0.077851 0.223067 0.039 Uiso 1 1 calc R U . . .
C33 C -0.15900(13) 0.2157(3) 0.18585(9) 0.0425(9) Uani 1 1 d . . . . .
H33A H -0.163837 0.174362 0.159232 0.051 Uiso 1 1 calc R U . . .
H33B H -0.190362 0.269451 0.183280 0.051 Uiso 1 1 calc R U . . .
C34 C -0.10486(14) 0.2814(3) 0.19246(10) 0.0512(10) Uani 1 1 d . . . . .
H34A H -0.073313 0.229022 0.196192 0.077 Uiso 1 1 calc R U . . .
H34B H -0.101347 0.328505 0.217278 0.077 Uiso 1 1 calc R U . . .
H34C H -0.104910 0.329009 0.168192 0.077 Uiso 1 1 calc R U . . .
C35 C -0.22544(11) 0.0727(2) 0.29081(9) 0.0230(6) Uani 1 1 d . . . . .
H35A H -0.228602 0.029770 0.315944 0.028 Uiso 1 1 calc R U . . .
H35B H -0.230838 0.018987 0.267342 0.028 Uiso 1 1 calc R U . . .
C36 C -0.27271(11) 0.1579(2) 0.28195(9) 0.0283(7) Uani 1 1 d . . . . .
H36A H -0.276090 0.188801 0.253619 0.034 Uiso 1 1 calc R U . . .
H36B H -0.264334 0.220748 0.301999 0.034 Uiso 1 1 calc R U . . .
C37 C -0.32746(12) 0.1027(3) 0.28549(10) 0.0392(8) Uani 1 1 d . . . . .
H37A H -0.325607 0.081837 0.314852 0.047 Uiso 1 1 calc R U . . .
H37B H -0.332469 0.032864 0.268795 0.047 Uiso 1 1 calc R U . . .
C38 C -0.37768(13) 0.1789(3) 0.27071(11) 0.0548(10) Uani 1 1 d . . . . .
H38A H -0.381101 0.196075 0.241178 0.082 Uiso 1 1 calc R U . . .
H38B H -0.372668 0.248774 0.286799 0.082 Uiso 1 1 calc R U . . .
H38C H -0.411618 0.140764 0.274646 0.082 Uiso 1 1 calc R U . . .
C39 C -0.15291(12) 0.1945(2) 0.33559(8) 0.0224(6) Uani 1 1 d . . . . .
H39A H -0.112719 0.213590 0.340632 0.027 Uiso 1 1 calc R U . . .
H39B H -0.174086 0.265384 0.329123 0.027 Uiso 1 1 calc R U . . .
C40 C -0.16494(12) 0.1476(2) 0.37565(8) 0.0235(6) Uani 1 1 d . . . . .
H40A H -0.149827 0.070420 0.380235 0.028 Uiso 1 1 calc R U . . .
H40B H -0.205790 0.144208 0.373611 0.028 Uiso 1 1 calc R U . . .
C41 C -0.13819(13) 0.2221(2) 0.41190(9) 0.0341(7) Uani 1 1 d . . . . .
H41A H -0.097218 0.221630 0.414377 0.041 Uiso 1 1 calc R U . . .
H41B H -0.151367 0.300136 0.405804 0.041 Uiso 1 1 calc R U . . .
C42 C -0.15071(14) 0.1869(3) 0.45321(9) 0.0380(8) Uani 1 1 d . . . . .
H42A H -0.191232 0.184978 0.450905 0.057 Uiso 1 1 calc R U . . .
H42B H -0.133919 0.240940 0.474729 0.057 Uiso 1 1 calc R U . . .
H42C H -0.135080 0.112091 0.460698 0.057 Uiso 1 1 calc R U . . .
C43 C -0.12813(11) 0.0183(2) 0.30234(9) 0.0232(6) Uani 1 1 d . . . . .
H43A H -0.139058 -0.028947 0.277161 0.028 Uiso 1 1 calc R U . . .
H43B H -0.134727 -0.026549 0.326146 0.028 Uiso 1 1 calc R U . . .
C44 C -0.06589(11) 0.0413(2) 0.30915(9) 0.0297(7) Uani 1 1 d . . . . .
H44A H -0.058623 0.093612 0.287541 0.036 Uiso 1 1 calc R U . . .
H44B H -0.052574 0.077053 0.336626 0.036 Uiso 1 1 calc R U . . .
C45 C -0.03461(12) -0.0679(2) 0.30715(10) 0.0351(8) Uani 1 1 d . . . . .
H45A H -0.047869 -0.102553 0.279466 0.042 Uiso 1 1 calc R U . . .
H45B H -0.043056 -0.120498 0.328259 0.042 Uiso 1 1 calc R U . . .
C46 C 0.02824(13) -0.0507(3) 0.31466(11) 0.0540(10) Uani 1 1 d . . . . .
H46A H 0.046440 -0.122661 0.311690 0.081 Uiso 1 1 calc R U . . .
H46B H 0.041994 -0.021456 0.342803 0.081 Uiso 1 1 calc R U . . .
H46C H 0.036772 0.002974 0.294344 0.081 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 N2 2.003(2) . ?
Fe1 N1 2.018(2) . ?
Fe1 Cl1 2.2541(8) . ?
Fe1 Cl2 2.2677(8) . ?
N1 C1 1.351(3) . ?
N1 C7 1.433(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.445(3) . ?
N2 C6 1.355(3) . ?
N2 C19 1.436(3) . ?
C2 C3 1.366(3) . ?
C2 H2 0.9500 . ?
N3 C35 1.516(3) . ?
N3 C43 1.517(3) . ?
N3 C31 1.519(3) . ?
N3 C39 1.522(3) . ?
C3 C4 1.408(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(3) . ?
C5 H5 0.9500 . ?
C7 C12 1.405(3) . ?
C7 C8 1.413(3) . ?
C8 C9 1.392(4) . ?
C8 C13 1.520(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.523(4) . ?
C13 C15 1.528(4) . ?
C13 C14 1.537(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(4) . ?
C16 C18 1.534(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.401(4) . ?
C19 C20 1.414(4) . ?
C20 C21 1.394(4) . ?
C20 C25 1.516(4) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.515(4) . ?
C25 C26 1.517(4) . ?
C25 C27 1.524(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.529(4) . ?
C28 C30 1.531(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.510(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.520(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.515(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.520(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.521(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.522(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.518(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.519(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.516(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.519(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.518(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.521(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
N2 Fe1 N1 81.07(8) . . ?
N2 Fe1 Cl1 116.22(6) . . ?
N1 Fe1 Cl1 118.92(6) . . ?
N2 Fe1 Cl2 115.51(6) . . ?
N1 Fe1 Cl2 113.48(6) . . ?
Cl1 Fe1 Cl2 109.44(3) . . ?
C1 N1 C7 119.2(2) . . ?
C1 N1 Fe1 112.63(16) . . ?
C7 N1 Fe1 128.09(16) . . ?
N1 C1 C2 126.1(2) . . ?
N1 C1 C6 115.4(2) . . ?
C2 C1 C6 118.4(2) . . ?
C6 N2 C19 119.0(2) . . ?
C6 N2 Fe1 112.78(16) . . ?
C19 N2 Fe1 127.78(16) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C35 N3 C43 105.98(18) . . ?
C35 N3 C31 111.2(2) . . ?
C43 N3 C31 111.4(2) . . ?
C35 N3 C39 111.6(2) . . ?
C43 N3 C39 110.76(19) . . ?
C31 N3 C39 105.96(18) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N2 C6 C5 125.6(2) . . ?
N2 C6 C1 115.7(2) . . ?
C5 C6 C1 118.6(2) . . ?
C12 C7 C8 120.7(2) . . ?
C12 C7 N1 121.4(2) . . ?
C8 C7 N1 117.9(2) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C13 121.2(2) . . ?
C7 C8 C13 120.4(2) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 118.5(2) . . ?
C11 C12 C16 119.0(2) . . ?
C7 C12 C16 122.4(2) . . ?
C8 C13 C15 111.0(2) . . ?
C8 C13 C14 113.4(2) . . ?
C15 C13 C14 110.2(2) . . ?
C8 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.1(2) . . ?
C12 C16 C18 112.0(2) . . ?
C17 C16 C18 111.0(2) . . ?
C12 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.7(2) . . ?
C24 C19 N2 120.7(2) . . ?
C20 C19 N2 118.5(2) . . ?
C21 C20 C19 117.7(2) . . ?
C21 C20 C25 119.6(2) . . ?
C19 C20 C25 122.6(2) . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C19 118.5(2) . . ?
C23 C24 C28 119.3(2) . . ?
C19 C24 C28 122.1(2) . . ?
C20 C25 C26 111.7(2) . . ?
C20 C25 C27 112.0(2) . . ?
C26 C25 C27 110.3(2) . . ?
C20 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C29 111.4(2) . . ?
C24 C28 C30 109.9(2) . . ?
C29 C28 C30 111.0(2) . . ?
C24 C28 H28 108.2 . . ?
C29 C28 H28 108.2 . . ?
C30 C28 H28 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 116.2(2) . . ?
C32 C31 H31A 108.2 . . ?
N3 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
N3 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 C33 110.7(2) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 114.7(3) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 116.4(2) . . ?
N3 C35 H35A 108.2 . . ?
C36 C35 H35A 108.2 . . ?
N3 C35 H35B 108.2 . . ?
C36 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 C37 110.3(2) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C38 112.6(3) . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N3 117.0(2) . . ?
C40 C39 H39A 108.1 . . ?
N3 C39 H39A 108.1 . . ?
C40 C39 H39B 108.1 . . ?
N3 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C41 109.7(2) . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C40 114.1(2) . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 C44 117.1(2) . . ?
N3 C43 H43A 108.0 . . ?
C44 C43 H43A 108.0 . . ?
N3 C43 H43B 108.0 . . ?
C44 C43 H43B 108.0 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C43 109.9(2) . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 112.4(3) . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C7 N1 C1 C2 5.3(4) . . . . ?
Fe1 N1 C1 C2 -171.2(2) . . . . ?
C7 N1 C1 C6 -172.6(2) . . . . ?
Fe1 N1 C1 C6 10.9(3) . . . . ?
N1 C1 C2 C3 -179.1(2) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C19 N2 C6 C5 -17.2(4) . . . . ?
Fe1 N2 C6 C5 169.6(2) . . . . ?
C19 N2 C6 C1 161.9(2) . . . . ?
Fe1 N2 C6 C1 -11.3(3) . . . . ?
C4 C5 C6 N2 178.9(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
N1 C1 C6 N2 0.3(3) . . . . ?
C2 C1 C6 N2 -177.9(2) . . . . ?
N1 C1 C6 C5 179.4(2) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
C1 N1 C7 C12 -76.3(3) . . . . ?
Fe1 N1 C7 C12 99.6(3) . . . . ?
C1 N1 C7 C8 105.8(3) . . . . ?
Fe1 N1 C7 C8 -78.2(3) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
N1 C7 C8 C9 177.9(2) . . . . ?
C12 C7 C8 C13 178.9(2) . . . . ?
N1 C7 C8 C13 -3.2(3) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C13 C8 C9 C10 -179.2(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C7 -1.0(4) . . . . ?
C10 C11 C12 C16 -178.9(2) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
N1 C7 C12 C11 -177.2(2) . . . . ?
C8 C7 C12 C16 178.4(2) . . . . ?
N1 C7 C12 C16 0.6(4) . . . . ?
C9 C8 C13 C15 95.3(3) . . . . ?
C7 C8 C13 C15 -83.5(3) . . . . ?
C9 C8 C13 C14 -29.4(4) . . . . ?
C7 C8 C13 C14 151.8(2) . . . . ?
C11 C12 C16 C17 69.3(3) . . . . ?
C7 C12 C16 C17 -108.4(3) . . . . ?
C11 C12 C16 C18 -54.7(3) . . . . ?
C7 C12 C16 C18 127.6(3) . . . . ?
C6 N2 C19 C24 105.5(3) . . . . ?
Fe1 N2 C19 C24 -82.4(3) . . . . ?
C6 N2 C19 C20 -77.4(3) . . . . ?
Fe1 N2 C19 C20 94.7(3) . . . . ?
C24 C19 C20 C21 1.3(4) . . . . ?
N2 C19 C20 C21 -175.7(2) . . . . ?
C24 C19 C20 C25 -178.9(2) . . . . ?
N2 C19 C20 C25 4.1(4) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C25 C20 C21 C22 179.8(3) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
C22 C23 C24 C28 -177.3(3) . . . . ?
C20 C19 C24 C23 -1.1(4) . . . . ?
N2 C19 C24 C23 175.9(2) . . . . ?
C20 C19 C24 C28 175.9(2) . . . . ?
N2 C19 C24 C28 -7.1(4) . . . . ?
C21 C20 C25 C26 57.6(3) . . . . ?
C19 C20 C25 C26 -122.2(3) . . . . ?
C21 C20 C25 C27 -66.7(3) . . . . ?
C19 C20 C25 C27 113.5(3) . . . . ?
C23 C24 C28 C29 -58.3(3) . . . . ?
C19 C24 C28 C29 124.7(3) . . . . ?
C23 C24 C28 C30 65.1(3) . . . . ?
C19 C24 C28 C30 -111.9(3) . . . . ?
C35 N3 C31 C32 -67.3(3) . . . . ?
C43 N3 C31 C32 50.7(3) . . . . ?
C39 N3 C31 C32 171.2(2) . . . . ?
N3 C31 C32 C33 175.9(2) . . . . ?
C31 C32 C33 C34 62.4(4) . . . . ?
C43 N3 C35 C36 -175.9(2) . . . . ?
C31 N3 C35 C36 -54.7(3) . . . . ?
C39 N3 C35 C36 63.4(3) . . . . ?
N3 C35 C36 C37 -167.6(2) . . . . ?
C35 C36 C37 C38 -171.4(3) . . . . ?
C35 N3 C39 C40 50.0(3) . . . . ?
C43 N3 C39 C40 -67.9(3) . . . . ?
C31 N3 C39 C40 171.2(2) . . . . ?
N3 C39 C40 C41 168.5(2) . . . . ?
C39 C40 C41 C42 176.3(3) . . . . ?
C35 N3 C43 C44 179.6(2) . . . . ?
C31 N3 C43 C44 58.5(3) . . . . ?
C39 N3 C43 C44 -59.1(3) . . . . ?
N3 C43 C44 C45 -171.8(2) . . . . ?
C43 C44 C45 C46 -178.8(3) . . . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_wl307
_database_code_depnum_ccdc_archive 'CCDC 2009197'
loop_
_audit_author_name
_audit_author_address
'Qiuming Liang'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 Fe N4, C4 H10 O'
_chemical_formula_sum            'C44 H58 Fe N4 O'
_chemical_formula_weight         714.79

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   19.1247(8)
_cell_length_b                   19.4899(10)
_cell_length_c                   21.8687(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8151.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    70372
_cell_measurement_theta_min      2.372
_cell_measurement_theta_max      27.544

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.407
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70465
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9380
_reflns_number_gt                5432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+4.7246P] 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         9380
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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 0.73298(2) 0.20426(2) 0.44735(2) 0.02412(11) Uani 1 1 d . . . . .
C1 C 0.61636(13) 0.12263(13) 0.43807(11) 0.0209(6) Uani 1 1 d . . . . .
N1 N 0.63306(11) 0.19213(10) 0.43891(10) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.73783(11) 0.10624(10) 0.46233(10) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.55043(14) 0.09548(14) 0.42727(13) 0.0284(6) Uani 1 1 d . . . . .
H2 H 0.512793 0.125576 0.418064 0.034 Uiso 1 1 calc R U . . .
N3 N 0.79137(12) 0.24885(12) 0.37554(12) 0.0322(6) Uani 1 1 d . . . . .
C3 C 0.53818(14) 0.02487(14) 0.42964(14) 0.0327(7) Uani 1 1 d . . . . .
H3 H 0.492392 0.007467 0.423077 0.039 Uiso 1 1 calc R U . . .
N4 N 0.77250(11) 0.27035(11) 0.51296(11) 0.0276(5) Uani 1 1 d . . . . .
C4 C 0.59216(15) -0.01916(14) 0.44141(14) 0.0351(7) Uani 1 1 d . . . . .
H4 H 0.583984 -0.067224 0.442541 0.042 Uiso 1 1 calc R U . . .
C5 C 0.65916(14) 0.00640(13) 0.45174(13) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.696379 -0.024675 0.459523 0.036 Uiso 1 1 calc R U . . .
C6 C 0.67260(13) 0.07643(12) 0.45089(12) 0.0219(6) Uani 1 1 d . . . . .
C7 C 0.57894(13) 0.24191(13) 0.43480(13) 0.0239(6) Uani 1 1 d . . . . .
C8 C 0.55100(13) 0.27093(13) 0.48875(13) 0.0263(6) Uani 1 1 d . . . . .
C9 C 0.50332(14) 0.32461(14) 0.48344(15) 0.0326(7) Uani 1 1 d . . . . .
H9 H 0.485171 0.345245 0.519457 0.039 Uiso 1 1 calc R U . . .
C10 C 0.48184(15) 0.34851(14) 0.42716(16) 0.0364(8) Uani 1 1 d . . . . .
H10 H 0.449535 0.385427 0.424540 0.044 Uiso 1 1 calc R U . . .
C11 C 0.50749(14) 0.31855(14) 0.37483(15) 0.0341(7) Uani 1 1 d . . . . .
H11 H 0.491900 0.334691 0.336177 0.041 Uiso 1 1 calc R U . . .
C12 C 0.55592(13) 0.26493(13) 0.37715(13) 0.0269(6) Uani 1 1 d . . . . .
C13 C 0.57026(15) 0.24302(15) 0.55085(14) 0.0358(7) Uani 1 1 d . . . . .
H13 H 0.616966 0.220406 0.546776 0.043 Uiso 1 1 calc R U . . .
C14 C 0.57689(19) 0.29759(18) 0.60048(16) 0.0528(9) Uani 1 1 d . . . . .
H14A H 0.606109 0.335334 0.585521 0.079 Uiso 1 1 calc R U . . .
H14B H 0.598441 0.277378 0.636924 0.079 Uiso 1 1 calc R U . . .
H14C H 0.530364 0.315143 0.610887 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5184(2) 0.18801(18) 0.57081(17) 0.0587(10) Uani 1 1 d . . . . .
H15A H 0.471152 0.207483 0.571705 0.088 Uiso 1 1 calc R U . . .
H15B H 0.530873 0.171518 0.611705 0.088 Uiso 1 1 calc R U . . .
H15C H 0.519785 0.149680 0.541831 0.088 Uiso 1 1 calc R U . . .
C16 C 0.58314(15) 0.23401(15) 0.31852(13) 0.0331(7) Uani 1 1 d . . . . .
H16 H 0.613523 0.194220 0.329801 0.040 Uiso 1 1 calc R U . . .
C17 C 0.62807(18) 0.28458(17) 0.28262(16) 0.0499(9) Uani 1 1 d . . . . .
H17A H 0.648845 0.261202 0.247342 0.075 Uiso 1 1 calc R U . . .
H17B H 0.665313 0.302280 0.309047 0.075 Uiso 1 1 calc R U . . .
H17C H 0.598934 0.322731 0.268388 0.075 Uiso 1 1 calc R U . . .
C18 C 0.52362(18) 0.20647(18) 0.27863(16) 0.0499(9) Uani 1 1 d . . . . .
H18A H 0.493901 0.244641 0.265381 0.075 Uiso 1 1 calc R U . . .
H18B H 0.495639 0.173748 0.302272 0.075 Uiso 1 1 calc R U . . .
H18C H 0.543225 0.183391 0.242694 0.075 Uiso 1 1 calc R U . . .
C31 C 0.81630(16) 0.31380(16) 0.37671(16) 0.0428(8) Uani 1 1 d . . . . .
H31 H 0.811763 0.339222 0.413569 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8436(2) -0.04736(19) 0.3714(2) 0.0714(13) Uani 1 1 d . . . . .
H30A H 0.843292 -0.045710 0.326612 0.107 Uiso 1 1 calc R U . . .
H30B H 0.802536 -0.072710 0.385822 0.107 Uiso 1 1 calc R U . . .
H30C H 0.886184 -0.070487 0.385439 0.107 Uiso 1 1 calc R U . . .
C29 C 0.90373(18) 0.0684(2) 0.37343(19) 0.0637(11) Uani 1 1 d . . . . .
H29A H 0.902086 0.070373 0.328676 0.096 Uiso 1 1 calc R U . . .
H29B H 0.947537 0.046786 0.386411 0.096 Uiso 1 1 calc R U . . .
H29C H 0.901223 0.115049 0.390070 0.096 Uiso 1 1 calc R U . . .
C28 C 0.84173(16) 0.02632(16) 0.39710(16) 0.0444(9) Uani 1 1 d . . . . .
H28 H 0.798134 0.048536 0.381422 0.053 Uiso 1 1 calc R U . . .
C27 C 0.66893(18) 0.05784(19) 0.61521(17) 0.0566(10) Uani 1 1 d . . . . .
H27A H 0.648113 0.035780 0.579283 0.085 Uiso 1 1 calc R U . . .
H27B H 0.633146 0.084622 0.636634 0.085 Uiso 1 1 calc R U . . .
H27C H 0.687586 0.022641 0.642737 0.085 Uiso 1 1 calc R U . . .
C26 C 0.7557(2) 0.1453(2) 0.64955(17) 0.0662(11) Uani 1 1 d . . . . .
H26A H 0.795825 0.173142 0.636884 0.099 Uiso 1 1 calc R U . . .
H26B H 0.770245 0.113174 0.681588 0.099 Uiso 1 1 calc R U . . .
H26C H 0.718786 0.175320 0.665388 0.099 Uiso 1 1 calc R U . . .
C25 C 0.72807(18) 0.10533(15) 0.59488(14) 0.0424(8) Uani 1 1 d . . . . .
H25 H 0.707476 0.139419 0.565831 0.051 Uiso 1 1 calc R U . . .
C24 C 0.83819(14) 0.02761(14) 0.46556(15) 0.0345(7) Uani 1 1 d . . . . .
C23 C 0.88669(15) -0.00932(15) 0.50080(19) 0.0467(9) Uani 1 1 d . . . . .
H23 H 0.921695 -0.035586 0.480759 0.056 Uiso 1 1 calc R U . . .
C22 C 0.88469(16) -0.00834(16) 0.56321(19) 0.0508(10) Uani 1 1 d . . . . .
H22 H 0.918158 -0.033580 0.586111 0.061 Uiso 1 1 calc R U . . .
C21 C 0.83410(16) 0.02929(15) 0.59289(16) 0.0425(8) Uani 1 1 d . . . . .
H21 H 0.833194 0.029766 0.636323 0.051 Uiso 1 1 calc R U . . .
C20 C 0.78422(14) 0.06667(14) 0.56059(14) 0.0326(7) Uani 1 1 d . . . . .
C19 C 0.78695(13) 0.06651(13) 0.49626(14) 0.0281(7) Uani 1 1 d . . . . .
C32 C 0.84760(18) 0.3449(2) 0.32791(18) 0.0561(10) Uani 1 1 d . . . . .
H32 H 0.863174 0.391078 0.330450 0.067 Uiso 1 1 calc R U . . .
C33 C 0.85593(18) 0.3082(2) 0.27572(18) 0.0572(10) Uani 1 1 d . . . . .
H33 H 0.878230 0.328401 0.241335 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8324(2) 0.2426(2) 0.27264(18) 0.0639(11) Uani 1 1 d . . . . .
H34 H 0.837977 0.216423 0.236296 0.077 Uiso 1 1 calc R U . . .
C35 C 0.79995(18) 0.21430(19) 0.32367(17) 0.0523(9) Uani 1 1 d . . . . .
H35 H 0.783240 0.168470 0.321377 0.063 Uiso 1 1 calc R U . . .
C36 C 0.74416(15) 0.33144(14) 0.52674(14) 0.0327(7) Uani 1 1 d . . . . .
H36 H 0.698940 0.341983 0.511421 0.039 Uiso 1 1 calc R U . . .
C37 C 0.77805(16) 0.37939(15) 0.56217(15) 0.0432(8) Uani 1 1 d . . . . .
H37 H 0.756672 0.422331 0.570715 0.052 Uiso 1 1 calc R U . . .
C38 C 0.84312(17) 0.36438(16) 0.58502(17) 0.0452(8) Uani 1 1 d . . . . .
H38 H 0.867438 0.396794 0.609517 0.054 Uiso 1 1 calc R U . . .
C39 C 0.87274(16) 0.30138(15) 0.57185(15) 0.0416(8) Uani 1 1 d . . . . .
H39 H 0.917625 0.289535 0.587188 0.050 Uiso 1 1 calc R U . . .
C40 C 0.83580(14) 0.25650(14) 0.53618(14) 0.0340(7) Uani 1 1 d . . . . .
H40 H 0.856151 0.213143 0.527384 0.041 Uiso 1 1 calc R U . . .
O1 O 0.6307(4) -0.0087(5) 0.2516(4) 0.0667(11) Uiso 0.5 1 d . . P A 1
C42 C 0.5111(5) -0.0307(5) 0.2479(5) 0.0725(19) Uiso 0.5 1 d . . P A 1
H42A H 0.466072 -0.008330 0.255606 0.109 Uiso 0.5 1 calc R U P A 1
H42B H 0.513528 -0.045157 0.205053 0.109 Uiso 0.5 1 calc R U P A 1
H42C H 0.515690 -0.070956 0.274500 0.109 Uiso 0.5 1 calc R U P A 1
C41 C 0.5729(5) 0.0218(6) 0.2619(5) 0.0701(18) Uiso 0.5 1 d . . P A 1
H41A H 0.568647 0.062737 0.235437 0.084 Uiso 0.5 1 calc R U P A 1
H41B H 0.570818 0.036844 0.305137 0.084 Uiso 0.5 1 calc R U P A 1
C44 C 0.7280(7) 0.0535(7) 0.2441(6) 0.125(3) Uiso 0.5 1 d . . P A 1
H44A H 0.772762 0.062915 0.264315 0.188 Uiso 0.5 1 calc R U P A 1
H44B H 0.736668 0.035791 0.202879 0.188 Uiso 0.5 1 calc R U P A 1
H44C H 0.700680 0.095888 0.241558 0.188 Uiso 0.5 1 calc R U P A 1
C43 C 0.6990(6) 0.0153(6) 0.2706(5) 0.088(2) Uiso 0.5 1 d . . P A 1
H43A H 0.693627 0.033991 0.312413 0.106 Uiso 0.5 1 calc R U P A 1
H43B H 0.729348 -0.025661 0.274020 0.106 Uiso 0.5 1 calc R U P A 1
O1A O 0.6145(4) -0.0167(5) 0.2491(4) 0.0667(11) Uiso 0.5 1 d . . P B 2
C42A C 0.4940(5) -0.0351(5) 0.2687(5) 0.0725(19) Uiso 0.5 1 d . . P B 2
H42D H 0.449086 -0.012038 0.275167 0.109 Uiso 0.5 1 calc R U P B 2
H42E H 0.490773 -0.065018 0.232779 0.109 Uiso 0.5 1 calc R U P B 2
H42F H 0.505671 -0.062604 0.304757 0.109 Uiso 0.5 1 calc R U P B 2
C41A C 0.5467(5) 0.0146(6) 0.2590(5) 0.0701(18) Uiso 0.5 1 d . . P B 2
H41C H 0.549193 0.045249 0.295011 0.084 Uiso 0.5 1 calc R U P B 2
H41D H 0.534288 0.042834 0.223001 0.084 Uiso 0.5 1 calc R U P B 2
C44A C 0.6923(7) 0.0900(7) 0.2288(6) 0.125(3) Uiso 0.5 1 d . . P B 2
H44D H 0.722989 0.121611 0.250989 0.188 Uiso 0.5 1 calc R U P B 2
H44E H 0.719037 0.066660 0.196723 0.188 Uiso 0.5 1 calc R U P B 2
H44F H 0.653745 0.115726 0.210238 0.188 Uiso 0.5 1 calc R U P B 2
C43A C 0.6649(6) 0.0405(6) 0.2701(5) 0.088(2) Uiso 0.5 1 d . . P B 2
H43C H 0.640593 0.066218 0.302896 0.106 Uiso 0.5 1 calc R U P B 2
H43D H 0.705386 0.017527 0.289484 0.106 Uiso 0.5 1 calc R U 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 1.934(2) . ?
Fe1 N2 1.941(2) . ?
Fe1 N4 2.071(2) . ?
Fe1 N3 2.114(2) . ?
C1 C2 1.388(3) . ?
C1 N1 1.392(3) . ?
C1 C6 1.430(3) . ?
N1 C7 1.421(3) . ?
N2 C6 1.399(3) . ?
N2 C19 1.426(3) . ?
C2 C3 1.397(4) . ?
C2 H2 0.9500 . ?
N3 C35 1.329(4) . ?
N3 C31 1.353(4) . ?
C3 C4 1.367(4) . ?
C3 H3 0.9500 . ?
N4 C40 1.340(3) . ?
N4 C36 1.342(3) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C7 C12 1.409(4) . ?
C7 C8 1.413(4) . ?
C8 C9 1.393(4) . ?
C8 C13 1.509(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.509(4) . ?
C13 C15 1.525(4) . ?
C13 C14 1.525(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.525(4) . ?
C16 C18 1.531(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 C32 1.365(4) . ?
C31 H31 0.9500 . ?
C30 C28 1.543(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 C28 1.532(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 C24 1.499(5) . ?
C28 H28 1.0000 . ?
C27 C25 1.528(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 C25 1.522(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 C20 1.511(4) . ?
C25 H25 1.0000 . ?
C24 C23 1.404(4) . ?
C24 C19 1.409(4) . ?
C23 C22 1.365(5) . ?
C23 H23 0.9500 . ?
C22 C21 1.377(5) . ?
C22 H22 0.9500 . ?
C21 C20 1.393(4) . ?
C21 H21 0.9500 . ?
C20 C19 1.408(4) . ?
C32 C33 1.356(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.358(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.376(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.368(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O1 C41 1.274(14) . ?
O1 C43 1.449(13) . ?
C42 C41 1.593(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C44 C43 1.094(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O1A C41A 1.450(13) . ?
O1A C43A 1.543(15) . ?
C42A C41A 1.412(14) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C44A C43A 1.422(15) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?

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 N2 86.73(9) . . ?
N1 Fe1 N4 120.17(9) . . ?
N2 Fe1 N4 118.55(9) . . ?
N1 Fe1 N3 120.08(9) . . ?
N2 Fe1 N3 120.33(9) . . ?
N4 Fe1 N3 93.79(9) . . ?
C2 C1 N1 125.6(2) . . ?
C2 C1 C6 118.5(2) . . ?
N1 C1 C6 115.9(2) . . ?
C1 N1 C7 119.8(2) . . ?
C1 N1 Fe1 110.29(15) . . ?
C7 N1 Fe1 129.94(16) . . ?
C6 N2 C19 117.1(2) . . ?
C6 N2 Fe1 109.64(16) . . ?
C19 N2 Fe1 130.84(16) . . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C35 N3 C31 116.5(3) . . ?
C35 N3 Fe1 119.4(2) . . ?
C31 N3 Fe1 123.8(2) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C40 N4 C36 117.3(2) . . ?
C40 N4 Fe1 117.83(18) . . ?
C36 N4 Fe1 124.04(19) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 N2 124.8(2) . . ?
C5 C6 C1 118.8(2) . . ?
N2 C6 C1 116.4(2) . . ?
C12 C7 C8 120.1(2) . . ?
C12 C7 N1 120.1(2) . . ?
C8 C7 N1 119.7(2) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C13 120.4(3) . . ?
C7 C8 C13 121.0(2) . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 118.5(3) . . ?
C11 C12 C16 119.8(3) . . ?
C7 C12 C16 121.7(2) . . ?
C8 C13 C15 110.6(3) . . ?
C8 C13 C14 114.2(3) . . ?
C15 C13 C14 109.9(3) . . ?
C8 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 111.9(2) . . ?
C12 C16 C18 111.6(2) . . ?
C17 C16 C18 110.6(3) . . ?
C12 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C31 C32 123.7(3) . . ?
N3 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C28 C29 111.3(3) . . ?
C24 C28 C30 112.4(3) . . ?
C29 C28 C30 110.9(3) . . ?
C24 C28 H28 107.3 . . ?
C29 C28 H28 107.3 . . ?
C30 C28 H28 107.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C25 C26 113.5(3) . . ?
C20 C25 C27 111.6(3) . . ?
C26 C25 C27 109.8(3) . . ?
C20 C25 H25 107.2 . . ?
C26 C25 H25 107.2 . . ?
C27 C25 H25 107.2 . . ?
C23 C24 C19 118.3(3) . . ?
C23 C24 C28 120.6(3) . . ?
C19 C24 C28 121.1(3) . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 C25 119.7(3) . . ?
C19 C20 C25 121.6(3) . . ?
C20 C19 C24 120.2(3) . . ?
C20 C19 N2 119.6(2) . . ?
C24 C19 N2 120.2(3) . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 118.8(4) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
N3 C35 C34 122.6(4) . . ?
N3 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
N4 C36 C37 122.6(3) . . ?
N4 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 119.0(3) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 118.3(3) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
N4 C40 C39 123.6(3) . . ?
N4 C40 H40 118.2 . . ?
C39 C40 H40 118.2 . . ?
C41 O1 C43 125.5(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C41 C42 108.0(10) . . ?
O1 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O1 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C44 C43 O1 121.7(13) . . ?
C44 C43 H43A 106.9 . . ?
O1 C43 H43A 106.9 . . ?
C44 C43 H43B 106.9 . . ?
O1 C43 H43B 106.9 . . ?
H43A C43 H43B 106.7 . . ?
C41A O1A C43A 102.1(9) . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C42A C41A O1A 111.9(10) . . ?
C42A C41A H41C 109.2 . . ?
O1A C41A H41C 109.2 . . ?
C42A C41A H41D 109.2 . . ?
O1A C41A H41D 109.2 . . ?
H41C C41A H41D 107.9 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C44A C43A O1A 122.1(10) . . ?
C44A C43A H43C 106.8 . . ?
O1A C43A H43C 106.8 . . ?
C44A C43A H43D 106.8 . . ?
O1A C43A H43D 106.8 . . ?
H43C C43A H43D 106.7 . . ?

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
C2 C1 N1 C7 6.9(4) . . . . ?
C6 C1 N1 C7 -171.6(2) . . . . ?
C2 C1 N1 Fe1 -174.0(2) . . . . ?
C6 C1 N1 Fe1 7.4(3) . . . . ?
N1 C1 C2 C3 -177.5(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 N2 178.3(3) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C19 N2 C6 C5 -21.9(4) . . . . ?
Fe1 N2 C6 C5 173.9(2) . . . . ?
C19 N2 C6 C1 157.5(2) . . . . ?
Fe1 N2 C6 C1 -6.7(3) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
N1 C1 C6 C5 179.0(2) . . . . ?
C2 C1 C6 N2 -179.1(2) . . . . ?
N1 C1 C6 N2 -0.4(3) . . . . ?
C1 N1 C7 C12 -88.3(3) . . . . ?
Fe1 N1 C7 C12 92.9(3) . . . . ?
C1 N1 C7 C8 95.2(3) . . . . ?
Fe1 N1 C7 C8 -83.7(3) . . . . ?
C12 C7 C8 C9 -3.2(4) . . . . ?
N1 C7 C8 C9 173.4(2) . . . . ?
C12 C7 C8 C13 174.8(2) . . . . ?
N1 C7 C8 C13 -8.7(4) . . . . ?
C7 C8 C9 C10 1.6(4) . . . . ?
C13 C8 C9 C10 -176.3(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C10 C11 C12 C16 -179.5(3) . . . . ?
C8 C7 C12 C11 2.6(4) . . . . ?
N1 C7 C12 C11 -173.9(2) . . . . ?
C8 C7 C12 C16 -178.4(2) . . . . ?
N1 C7 C12 C16 5.0(4) . . . . ?
C9 C8 C13 C15 86.3(3) . . . . ?
C7 C8 C13 C15 -91.6(3) . . . . ?
C9 C8 C13 C14 -38.3(4) . . . . ?
C7 C8 C13 C14 143.8(3) . . . . ?
C11 C12 C16 C17 67.1(3) . . . . ?
C7 C12 C16 C17 -111.9(3) . . . . ?
C11 C12 C16 C18 -57.5(3) . . . . ?
C7 C12 C16 C18 123.6(3) . . . . ?
C35 N3 C31 C32 1.4(5) . . . . ?
Fe1 N3 C31 C32 -172.9(3) . . . . ?
C29 C28 C24 C23 -72.8(4) . . . . ?
C30 C28 C24 C23 52.3(4) . . . . ?
C29 C28 C24 C19 106.3(3) . . . . ?
C30 C28 C24 C19 -128.6(3) . . . . ?
C19 C24 C23 C22 0.3(4) . . . . ?
C28 C24 C23 C22 179.4(3) . . . . ?
C24 C23 C22 C21 0.2(5) . . . . ?
C23 C22 C21 C20 0.2(4) . . . . ?
C22 C21 C20 C19 -1.1(4) . . . . ?
C22 C21 C20 C25 177.9(3) . . . . ?
C26 C25 C20 C21 44.7(4) . . . . ?
C27 C25 C20 C21 -80.0(4) . . . . ?
C26 C25 C20 C19 -136.3(3) . . . . ?
C27 C25 C20 C19 99.0(3) . . . . ?
C21 C20 C19 C24 1.7(4) . . . . ?
C25 C20 C19 C24 -177.3(3) . . . . ?
C21 C20 C19 N2 -177.9(2) . . . . ?
C25 C20 C19 N2 3.0(4) . . . . ?
C23 C24 C19 C20 -1.3(4) . . . . ?
C28 C24 C19 C20 179.6(3) . . . . ?
C23 C24 C19 N2 178.3(2) . . . . ?
C28 C24 C19 N2 -0.8(4) . . . . ?
C6 N2 C19 C20 -84.2(3) . . . . ?
Fe1 N2 C19 C20 76.0(3) . . . . ?
C6 N2 C19 C24 96.2(3) . . . . ?
Fe1 N2 C19 C24 -103.6(3) . . . . ?
N3 C31 C32 C33 -1.8(5) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C31 N3 C35 C34 -0.3(5) . . . . ?
Fe1 N3 C35 C34 174.3(3) . . . . ?
C33 C34 C35 N3 -0.4(6) . . . . ?
C40 N4 C36 C37 1.2(4) . . . . ?
Fe1 N4 C36 C37 -168.0(2) . . . . ?
N4 C36 C37 C38 -0.6(5) . . . . ?
C36 C37 C38 C39 -0.1(5) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
C36 N4 C40 C39 -1.1(5) . . . . ?
Fe1 N4 C40 C39 168.8(3) . . . . ?
C38 C39 C40 N4 0.4(5) . . . . ?
C43 O1 C41 C42 -166.2(9) . . . . ?
C41 O1 C43 C44 -82.7(18) . . . . ?
C43A O1A C41A C42A -154.2(9) . . . . ?
C41A O1A C43A C44A -92.0(12) . . . . ?

_refine_diff_density_max         0.726
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_wl325_sq
_database_code_depnum_ccdc_archive 'CCDC 2022770'
loop_
_audit_author_name
_audit_author_address
'Qiuming Liang'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H95 Fe2 N4 O4 Si2 [+solvent]'
_chemical_formula_sum            'C67 H95 Fe2 N4 O4 Si2'
_chemical_formula_weight         1188.34

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'
Si Si 0.0817 0.0704 '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                   12.9685(12)
_cell_length_b                   13.0258(14)
_cell_length_c                   23.194(2)
_cell_angle_alpha                90.938(5)
_cell_angle_beta                 97.421(5)
_cell_angle_gamma                90.778(5)
_cell_volume                     3884.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    47170
_cell_measurement_theta_min      1.783
_cell_measurement_theta_max      27.587

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_F_000             1274
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.445
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47170
_diffrn_reflns_av_unetI/netI     0.1730
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17795
_reflns_number_gt                8471
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+0.1245P] 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         17795
_refine_ls_number_parameters     607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1686
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_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
Fe2 Fe 0.17032(4) 0.90088(4) 0.29920(2) 0.02569(16) Uani 1 1 d . . . . .
O1 O 0.14708(19) 0.9024(2) 0.21519(12) 0.0335(7) Uani 1 1 d . . . . .
N1 N 0.1837(2) 1.1109(2) 0.12143(14) 0.0264(7) Uani 1 1 d . . . . .
C1 C 0.2266(3) 1.1001(3) 0.07228(16) 0.0267(9) Uani 1 1 d . . . . .
Fe1 Fe 0.23338(4) 1.00754(5) 0.18211(2) 0.02954(17) Uani 1 1 d . . . . .
O3 O 0.28937(19) 0.9970(2) 0.32634(11) 0.0330(7) Uani 1 1 d . . . . .
O2 O 0.3067(2) 1.0891(2) 0.24749(12) 0.0397(7) Uani 1 1 d . . . . .
Si2 Si 0.43355(10) 1.13706(11) 0.40272(6) 0.0473(4) Uani 1 1 d . . . . .
N2 N 0.3289(2) 0.9732(3) 0.12279(15) 0.0325(8) Uani 1 1 d . . . . .
C2 C 0.2047(3) 1.1599(3) 0.02199(18) 0.0354(10) Uani 1 1 d . . . . .
H2A H 0.152310 1.210317 0.020677 0.043 Uiso 1 1 calc R U . . .
O4 O 0.3794(2) 1.1437(2) 0.33275(12) 0.0428(8) Uani 1 1 d . . . . .
N3 N 0.0697(2) 0.9370(2) 0.35182(14) 0.0276(8) Uani 1 1 d . . . . .
C3 C 0.2576(3) 1.1464(4) -0.02477(19) 0.0482(13) Uani 1 1 d . . . . .
H3A H 0.241271 1.187111 -0.058240 0.058 Uiso 1 1 calc R U . . .
N4 N 0.2009(2) 0.7835(2) 0.34950(14) 0.0280(8) Uani 1 1 d . . . . .
C4 C 0.3359(3) 1.0729(5) -0.0237(2) 0.0589(16) Uani 1 1 d . . . . .
H4A H 0.372261 1.064427 -0.056456 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3601(3) 1.0145(4) 0.0231(2) 0.0544(14) Uani 1 1 d . . . . .
H5A H 0.413976 0.965949 0.022883 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3073(3) 1.0232(3) 0.07302(18) 0.0329(10) Uani 1 1 d . . . . .
C7 C 0.1431(9) 1.2115(10) 0.1302(5) 0.0284(14) Uiso 0.5 1 d . . P A 1
C8 C 0.2096(7) 1.3003(8) 0.1420(5) 0.0322(15) Uiso 0.5 1 d . . P A 1
C9 C 0.1642(8) 1.3926(10) 0.1546(5) 0.052(2) Uiso 0.5 1 d . . P A 1
H9A H 0.207105 1.451858 0.163636 0.062 Uiso 0.5 1 calc R U P A 1
C10 C 0.0590(9) 1.3998(9) 0.1543(5) 0.053(2) Uiso 0.5 1 d . . P A 1
H10A H 0.031697 1.464135 0.164199 0.063 Uiso 0.5 1 calc R U P A 1
C11 C -0.0099(9) 1.3178(9) 0.1403(5) 0.0490(19) Uiso 0.5 1 d . . P A 1
H11A H -0.082928 1.325994 0.138327 0.059 Uiso 0.5 1 calc R U P A 1
C12 C 0.0336(7) 1.2221(7) 0.1292(4) 0.0299(14) Uiso 0.5 1 d . . P A 1
C13 C 0.3249(9) 1.2923(11) 0.1432(6) 0.0433(18) Uiso 0.5 1 d . . P A 1
H13A H 0.341335 1.218743 0.136190 0.052 Uiso 0.5 1 calc R U P A 1
C14 C 0.3811(8) 1.3251(9) 0.2002(5) 0.0484(19) Uiso 0.5 1 d . . P A 1
H14A H 0.456153 1.318900 0.199391 0.073 Uiso 0.5 1 calc R U P A 1
H14B H 0.364849 1.396678 0.208361 0.073 Uiso 0.5 1 calc R U P A 1
H14C H 0.359610 1.281309 0.230616 0.073 Uiso 0.5 1 calc R U P A 1
C15 C 0.3608(8) 1.3551(9) 0.0943(5) 0.054(2) Uiso 0.5 1 d . . P A 1
H15A H 0.322607 1.332125 0.057000 0.080 Uiso 0.5 1 calc R U P A 1
H15B H 0.347455 1.427931 0.100908 0.080 Uiso 0.5 1 calc R U P A 1
H15C H 0.435475 1.345526 0.093607 0.080 Uiso 0.5 1 calc R U P A 1
C16 C -0.0393(7) 1.1301(7) 0.1125(4) 0.0331(14) Uiso 0.5 1 d . . P A 1
H16A H -0.004936 1.067425 0.129703 0.040 Uiso 0.5 1 calc R U P A 1
C17 C -0.1469(8) 1.1381(9) 0.1338(5) 0.062(2) Uiso 0.5 1 d . . P A 1
H17A H -0.188621 1.076498 0.121394 0.094 Uiso 0.5 1 calc R U P A 1
H17B H -0.138044 1.144079 0.176342 0.094 Uiso 0.5 1 calc R U P A 1
H17C H -0.182398 1.198888 0.117210 0.094 Uiso 0.5 1 calc R U P A 1
C18 C -0.0596(9) 1.1138(9) 0.0459(5) 0.0533(19) Uiso 0.5 1 d . . P A 1
H18A H -0.106454 1.054547 0.036535 0.080 Uiso 0.5 1 calc R U P A 1
H18B H -0.091604 1.175261 0.027955 0.080 Uiso 0.5 1 calc R U P A 1
H18C H 0.006432 1.101357 0.030821 0.080 Uiso 0.5 1 calc R U P A 1
C7A C 0.1242(9) 1.1991(10) 0.1323(5) 0.0284(14) Uiso 0.5 1 d . . P A 2
C8A C 0.1807(7) 1.2896(9) 0.1444(5) 0.0322(15) Uiso 0.5 1 d . . P A 2
C9A C 0.1306(9) 1.3792(10) 0.1584(5) 0.052(2) Uiso 0.5 1 d . . P A 2
H9AA H 0.143367 1.431607 0.129645 0.062 Uiso 0.5 1 calc R U P A 2
H9AB H 0.164496 1.404505 0.196826 0.062 Uiso 0.5 1 calc R U P A 2
C10A C 0.0232(8) 1.3735(10) 0.1607(5) 0.053(2) Uiso 0.5 1 d . . P A 2
H10B H -0.013114 1.433133 0.170093 0.063 Uiso 0.5 1 calc R U P A 2
C11A C -0.0300(8) 1.2813(8) 0.1492(5) 0.0490(19) Uiso 0.5 1 d . . P A 2
H11B H -0.102585 1.279519 0.151514 0.059 Uiso 0.5 1 calc R U P A 2
C12A C 0.0167(7) 1.1912(7) 0.1346(4) 0.0299(14) Uiso 0.5 1 d . . P A 2
C13A C 0.2996(9) 1.3012(11) 0.1429(6) 0.0433(18) Uiso 0.5 1 d . . P A 2
H13B H 0.327852 1.232045 0.134921 0.052 Uiso 0.5 1 calc R U P A 2
C14A C 0.3519(8) 1.3403(9) 0.2046(5) 0.0484(19) Uiso 0.5 1 d . . P A 2
H14D H 0.333952 1.293134 0.234393 0.073 Uiso 0.5 1 calc R U P A 2
H14E H 0.427631 1.343171 0.205292 0.073 Uiso 0.5 1 calc R U P A 2
H14F H 0.326718 1.409060 0.212601 0.073 Uiso 0.5 1 calc R U P A 2
C15A C 0.3277(8) 1.3751(9) 0.0961(5) 0.054(2) Uiso 0.5 1 d . . P A 2
H15D H 0.403495 1.379163 0.097302 0.080 Uiso 0.5 1 calc R U P A 2
H15E H 0.296475 1.349835 0.057688 0.080 Uiso 0.5 1 calc R U P A 2
H15F H 0.301130 1.443496 0.103520 0.080 Uiso 0.5 1 calc R U P A 2
C16A C -0.0411(7) 1.0924(7) 0.1221(4) 0.0331(14) Uiso 0.5 1 d . . P A 2
H16B H 0.008015 1.035298 0.133020 0.040 Uiso 0.5 1 calc R U P A 2
C17A C -0.1330(8) 1.0803(9) 0.1559(5) 0.062(2) Uiso 0.5 1 d . . P A 2
H17D H -0.167838 1.014015 0.145836 0.094 Uiso 0.5 1 calc R U P A 2
H17E H -0.108482 1.083350 0.197689 0.094 Uiso 0.5 1 calc R U P A 2
H17F H -0.182064 1.135863 0.146075 0.094 Uiso 0.5 1 calc R U P A 2
C18A C -0.0749(9) 1.0846(9) 0.0566(5) 0.0533(19) Uiso 0.5 1 d . . P A 2
H18D H -0.113246 1.019905 0.047146 0.080 Uiso 0.5 1 calc R U P A 2
H18E H -0.119729 1.142366 0.044436 0.080 Uiso 0.5 1 calc R U P A 2
H18F H -0.013307 1.086575 0.036148 0.080 Uiso 0.5 1 calc R U P A 2
C19 C 0.4336(8) 0.9282(8) 0.1311(5) 0.0306(15) Uiso 0.5 1 d . . P B 1
C20 C 0.5185(7) 0.9856(7) 0.1599(4) 0.0262(13) Uiso 0.5 1 d . . P B 1
C21 C 0.6124(7) 0.9325(7) 0.1729(4) 0.0349(15) Uiso 0.5 1 d . . P B 1
H21A H 0.665672 0.969889 0.154172 0.042 Uiso 0.5 1 calc R U P B 1
H21B H 0.633017 0.939691 0.215443 0.042 Uiso 0.5 1 calc R U P B 1
C22 C 0.6203(8) 0.8306(9) 0.1589(4) 0.0410(17) Uiso 0.5 1 d . . P B 1
H22A H 0.683867 0.796679 0.170282 0.049 Uiso 0.5 1 calc R U P B 1
C23 C 0.5384(8) 0.7765(9) 0.1287(5) 0.0466(19) Uiso 0.5 1 d . . P B 1
H23A H 0.546952 0.706333 0.118748 0.056 Uiso 0.5 1 calc R U P B 1
C24 C 0.4410(8) 0.8238(9) 0.1121(5) 0.0444(18) Uiso 0.5 1 d . . P B 1
C25 C 0.5117(8) 1.0973(7) 0.1716(5) 0.0314(14) Uiso 0.5 1 d . . P B 1
H25A H 0.436493 1.113210 0.171760 0.038 Uiso 0.5 1 calc R U P B 1
C26 C 0.5684(9) 1.1297(8) 0.2306(5) 0.0474(18) Uiso 0.5 1 d . . P B 1
H26A H 0.561682 1.203894 0.236331 0.071 Uiso 0.5 1 calc R U P B 1
H26B H 0.537915 1.093356 0.261170 0.071 Uiso 0.5 1 calc R U P B 1
H26C H 0.642090 1.112695 0.232451 0.071 Uiso 0.5 1 calc R U P B 1
C27 C 0.5508(9) 1.1622(8) 0.1266(5) 0.0436(17) Uiso 0.5 1 d . . P B 1
H27A H 0.544065 1.234823 0.136860 0.065 Uiso 0.5 1 calc R U P B 1
H27B H 0.624077 1.147156 0.124507 0.065 Uiso 0.5 1 calc R U P B 1
H27C H 0.509987 1.147232 0.088717 0.065 Uiso 0.5 1 calc R U P B 1
C28 C 0.3509(10) 0.7661(10) 0.0804(6) 0.064(2) Uiso 0.5 1 d . . P B 1
H28A H 0.285349 0.800088 0.088255 0.077 Uiso 0.5 1 calc R U P B 1
C29 C 0.3465(11) 0.6478(11) 0.0994(7) 0.098(3) Uiso 0.5 1 d . . P B 1
H29A H 0.285845 0.613317 0.077318 0.146 Uiso 0.5 1 calc R U P B 1
H29B H 0.409964 0.613434 0.091280 0.146 Uiso 0.5 1 calc R U P B 1
H29C H 0.340913 0.644618 0.141051 0.146 Uiso 0.5 1 calc R U P B 1
C30 C 0.3523(15) 0.7580(15) 0.0128(8) 0.133(5) Uiso 0.5 1 d . . P B 1
H30A H 0.290841 0.719093 -0.005018 0.200 Uiso 0.5 1 calc R U P B 1
H30B H 0.351637 0.827064 -0.003293 0.200 Uiso 0.5 1 calc R U P B 1
H30C H 0.415282 0.722752 0.004717 0.200 Uiso 0.5 1 calc R U P B 1
C19A C 0.4149(8) 0.9062(8) 0.1324(5) 0.0306(15) Uiso 0.5 1 d . . P B 2
C20A C 0.5071(7) 0.9540(7) 0.1582(4) 0.0262(13) Uiso 0.5 1 d . . P B 2
C21A C 0.5970(7) 0.8955(8) 0.1711(4) 0.0349(15) Uiso 0.5 1 d . . P B 2
H21C H 0.659505 0.927014 0.189350 0.042 Uiso 0.5 1 calc R U P B 2
C22A C 0.5942(8) 0.7942(8) 0.1574(5) 0.0410(17) Uiso 0.5 1 d . . P B 2
H22B H 0.655038 0.754865 0.166532 0.049 Uiso 0.5 1 calc R U P B 2
C23A C 0.5064(7) 0.7479(9) 0.1309(5) 0.0466(19) Uiso 0.5 1 d . . P B 2
H23B H 0.506992 0.677361 0.119874 0.056 Uiso 0.5 1 calc R U P B 2
C24A C 0.4137(8) 0.8039(9) 0.1197(5) 0.0444(18) Uiso 0.5 1 d . . P B 2
C25A C 0.5130(8) 1.0664(8) 0.1731(5) 0.0314(14) Uiso 0.5 1 d . . P B 2
H25B H 0.440408 1.089787 0.175112 0.038 Uiso 0.5 1 calc R U P B 2
C26A C 0.5777(9) 1.0931(8) 0.2324(5) 0.0474(18) Uiso 0.5 1 d . . P B 2
H26D H 0.578086 1.167589 0.239200 0.071 Uiso 0.5 1 calc R U P B 2
H26E H 0.546858 1.058769 0.263522 0.071 Uiso 0.5 1 calc R U P B 2
H26F H 0.649245 1.069913 0.232158 0.071 Uiso 0.5 1 calc R U P B 2
C27A C 0.5558(9) 1.1264(8) 0.1228(5) 0.0436(17) Uiso 0.5 1 d . . P B 2
H27D H 0.559658 1.200007 0.132508 0.065 Uiso 0.5 1 calc R U P B 2
H27E H 0.625290 1.101918 0.117925 0.065 Uiso 0.5 1 calc R U P B 2
H27F H 0.509028 1.114894 0.086465 0.065 Uiso 0.5 1 calc R U P B 2
C28A C 0.3164(9) 0.7463(10) 0.0928(6) 0.064(2) Uiso 0.5 1 d . . P B 2
H28B H 0.262414 0.800516 0.092172 0.077 Uiso 0.5 1 calc R U P B 2
C29A C 0.2815(11) 0.6736(11) 0.1321(6) 0.098(3) Uiso 0.5 1 d . . P B 2
H29D H 0.286566 0.704632 0.171153 0.146 Uiso 0.5 1 calc R U P B 2
H29E H 0.209017 0.653798 0.118869 0.146 Uiso 0.5 1 calc R U P B 2
H29F H 0.325042 0.612560 0.133115 0.146 Uiso 0.5 1 calc R U P B 2
C30A C 0.3196(15) 0.7278(16) 0.0343(9) 0.133(5) Uiso 0.5 1 d . . P B 2
H30D H 0.346303 0.789126 0.016815 0.200 Uiso 0.5 1 calc R U P B 2
H30E H 0.365443 0.669987 0.029348 0.200 Uiso 0.5 1 calc R U P B 2
H30F H 0.249419 0.711225 0.015102 0.200 Uiso 0.5 1 calc R U P B 2
C31 C 0.1144(3) 0.9027(3) 0.40510(17) 0.0294(9) Uani 1 1 d . . . . .
C32 C 0.0953(3) 0.9434(3) 0.45875(18) 0.0361(10) Uani 1 1 d . . . . .
H32A H 0.048083 0.998289 0.459987 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1440(3) 0.9046(4) 0.50977(19) 0.0421(11) Uani 1 1 d . . . . .
H33A H 0.131260 0.933960 0.545892 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2121(3) 0.8227(4) 0.50907(19) 0.0440(12) Uani 1 1 d . . . . .
H34A H 0.244379 0.795340 0.544504 0.053 Uiso 1 1 calc R U . . .
C35 C 0.2323(3) 0.7818(3) 0.45644(18) 0.0386(11) Uani 1 1 d . . . . .
H35A H 0.279499 0.726702 0.456129 0.046 Uiso 1 1 calc R U . . .
C36 C 0.1850(3) 0.8192(3) 0.40386(17) 0.0274(9) Uani 1 1 d . . . . .
C37 C -0.0211(9) 1.0061(8) 0.3447(5) 0.0237(12) Uiso 0.5 1 d . . P C 1
C38 C -0.0107(7) 1.1123(7) 0.3425(4) 0.0241(13) Uiso 0.5 1 d . . P C 1
C39 C -0.1021(7) 1.1684(7) 0.3346(4) 0.0308(15) Uiso 0.5 1 d . . P C 1
H39A H -0.097089 1.241039 0.332206 0.037 Uiso 0.5 1 calc R U P C 1
C40 C -0.1993(8) 1.1229(7) 0.3300(4) 0.0340(15) Uiso 0.5 1 d . . P C 1
H40A H -0.259353 1.164317 0.324278 0.041 Uiso 0.5 1 calc R U P C 1
C41 C -0.2104(7) 1.0180(9) 0.3335(4) 0.0319(14) Uiso 0.5 1 d . . P C 1
H41A H -0.277761 0.987169 0.330034 0.038 Uiso 0.5 1 calc R U P C 1
C42 C -0.1224(7) 0.9571(7) 0.3422(4) 0.0285(13) Uiso 0.5 1 d . . P C 1
C43 C 0.0937(8) 1.1652(9) 0.3512(5) 0.0305(14) Uiso 0.5 1 d . . P C 1
H43A H 0.150584 1.117884 0.366264 0.037 Uiso 0.5 1 calc R U P C 1
C44 C 0.1126(8) 1.2132(9) 0.2954(5) 0.0477(18) Uiso 0.5 1 d . . P C 1
H44A H 0.121073 1.159299 0.266508 0.072 Uiso 0.5 1 calc R U P C 1
H44B H 0.053256 1.255785 0.281123 0.072 Uiso 0.5 1 calc R U P C 1
H44C H 0.175821 1.256125 0.301936 0.072 Uiso 0.5 1 calc R U P C 1
C45 C 0.0823(16) 1.2456(17) 0.3901(9) 0.055(2) Uiso 0.5 1 d . . P C 1
H45A H 0.069698 1.217591 0.427608 0.083 Uiso 0.5 1 calc R U P C 1
H45B H 0.145948 1.287998 0.395509 0.083 Uiso 0.5 1 calc R U P C 1
H45C H 0.023382 1.287659 0.374696 0.083 Uiso 0.5 1 calc R U P C 1
C46 C -0.1344(7) 0.8428(8) 0.3484(4) 0.0376(16) Uiso 0.5 1 d . . P C 1
H46A H -0.068914 0.810896 0.338675 0.045 Uiso 0.5 1 calc R U P C 1
C47 C -0.2255(8) 0.7939(8) 0.3068(5) 0.055(2) Uiso 0.5 1 d . . P C 1
H47A H -0.228604 0.719845 0.313198 0.082 Uiso 0.5 1 calc R U P C 1
H47B H -0.291030 0.824830 0.314424 0.082 Uiso 0.5 1 calc R U P C 1
H47C H -0.214658 0.806248 0.266433 0.082 Uiso 0.5 1 calc R U P C 1
C48 C -0.1468(14) 0.8128(14) 0.4122(7) 0.069(2) Uiso 0.5 1 d . . P C 1
H48A H -0.154342 0.738074 0.414373 0.103 Uiso 0.5 1 calc R U P C 1
H48B H -0.085151 0.836094 0.438335 0.103 Uiso 0.5 1 calc R U P C 1
H48C H -0.208663 0.845532 0.423890 0.103 Uiso 0.5 1 calc R U P C 1
C37A C -0.0258(9) 0.9851(8) 0.3518(5) 0.0237(12) Uiso 0.5 1 d . . P C 2
C38A C -0.0282(7) 1.0897(8) 0.3440(4) 0.0241(13) Uiso 0.5 1 d . . P C 2
C39A C -0.1246(7) 1.1399(7) 0.3364(4) 0.0308(15) Uiso 0.5 1 d . . P C 2
H39B H -0.127331 1.211835 0.330544 0.037 Uiso 0.5 1 calc R U P C 2
C40A C -0.2145(7) 1.0831(9) 0.3375(4) 0.0340(15) Uiso 0.5 1 d . . P C 2
H40B H -0.279969 1.115738 0.331617 0.041 Uiso 0.5 1 calc R U P C 2
C41A C -0.2102(7) 0.9816(7) 0.3469(4) 0.0319(14) Uiso 0.5 1 d . . P C 2
H41B H -0.273130 0.944227 0.348504 0.038 Uiso 0.5 1 calc R U P C 2
C42A C -0.1161(7) 0.9289(7) 0.3543(4) 0.0285(13) Uiso 0.5 1 d . . P C 2
C43A C 0.0693(8) 1.1552(9) 0.3441(5) 0.0305(14) Uiso 0.5 1 d . . P C 2
H43B H 0.127496 1.105711 0.351744 0.037 Uiso 0.5 1 calc R U P C 2
C44A C 0.0803(8) 1.1977(9) 0.2825(5) 0.0477(18) Uiso 0.5 1 d . . P C 2
H44D H 0.144142 1.239483 0.284489 0.072 Uiso 0.5 1 calc R U P C 2
H44E H 0.083562 1.140208 0.255033 0.072 Uiso 0.5 1 calc R U P C 2
H44F H 0.020209 1.240017 0.269359 0.072 Uiso 0.5 1 calc R U P C 2
C45A C 0.0918(16) 1.2435(17) 0.3999(9) 0.055(2) Uiso 0.5 1 d . . P C 2
H45D H 0.156025 1.282172 0.396443 0.083 Uiso 0.5 1 calc R U P C 2
H45E H 0.033451 1.290936 0.398024 0.083 Uiso 0.5 1 calc R U P C 2
H45F H 0.098795 1.208134 0.437094 0.083 Uiso 0.5 1 calc R U P C 2
C46A C -0.1182(7) 0.8164(7) 0.3666(4) 0.0376(16) Uiso 0.5 1 d . . P C 2
H46B H -0.046668 0.789809 0.365074 0.045 Uiso 0.5 1 calc R U P C 2
C47A C -0.1936(8) 0.7547(8) 0.3216(5) 0.055(2) Uiso 0.5 1 d . . P C 2
H47D H -0.175489 0.766856 0.282465 0.082 Uiso 0.5 1 calc R U P C 2
H47E H -0.188088 0.681392 0.329956 0.082 Uiso 0.5 1 calc R U P C 2
H47F H -0.264957 0.776784 0.323636 0.082 Uiso 0.5 1 calc R U P C 2
C48A C -0.1460(14) 0.7978(14) 0.4258(7) 0.069(2) Uiso 0.5 1 d . . P C 2
H48D H -0.146844 0.723821 0.432731 0.103 Uiso 0.5 1 calc R U P C 2
H48E H -0.094441 0.831760 0.454789 0.103 Uiso 0.5 1 calc R U P C 2
H48F H -0.214930 0.825615 0.428908 0.103 Uiso 0.5 1 calc R U P C 2
C49 C 0.2569(7) 0.6872(8) 0.3443(5) 0.0245(13) Uiso 0.5 1 d . . P D 1
C50 C 0.3607(7) 0.6845(8) 0.3388(5) 0.0311(14) Uiso 0.5 1 d . . P D 1
C51 C 0.4018(7) 0.5890(8) 0.3288(4) 0.0388(17) Uiso 0.5 1 d . . P D 1
H51A H 0.472792 0.584941 0.322873 0.047 Uiso 0.5 1 calc R U P D 1
C52 C 0.3414(7) 0.4979(9) 0.3271(4) 0.0408(18) Uiso 0.5 1 d . . P D 1
H52A H 0.372117 0.433823 0.320256 0.049 Uiso 0.5 1 calc R U P D 1
C53 C 0.2375(10) 0.5013(10) 0.3354(6) 0.053(2) Uiso 0.5 1 d . . P D 1
H53A H 0.196761 0.440180 0.335386 0.064 Uiso 0.5 1 calc R U P D 1
C54 C 0.1945(7) 0.5977(9) 0.3439(5) 0.0345(16) Uiso 0.5 1 d . . P D 1
C55 C 0.4272(7) 0.7792(8) 0.3454(4) 0.0358(15) Uiso 0.5 1 d . . P D 1
H55A H 0.386780 0.834763 0.361968 0.043 Uiso 0.5 1 calc R U P D 1
C56 C 0.4484(9) 0.8111(9) 0.2872(5) 0.061(2) Uiso 0.5 1 d . . P D 1
H56A H 0.492080 0.873389 0.290954 0.091 Uiso 0.5 1 calc R U P D 1
H56B H 0.484473 0.756054 0.269062 0.091 Uiso 0.5 1 calc R U P D 1
H56C H 0.382542 0.824959 0.262979 0.091 Uiso 0.5 1 calc R U P D 1
C57 C 0.5245(9) 0.7597(10) 0.3891(5) 0.060(2) Uiso 0.5 1 d . . P D 1
H57A H 0.503210 0.739008 0.426316 0.089 Uiso 0.5 1 calc R U P D 1
H57B H 0.565184 0.704972 0.373964 0.089 Uiso 0.5 1 calc R U P D 1
H57C H 0.566941 0.822738 0.394890 0.089 Uiso 0.5 1 calc R U P D 1
C58 C 0.0769(11) 0.5981(11) 0.3493(6) 0.054(2) Uiso 0.5 1 d . . P D 1
H58A H 0.053131 0.669176 0.339375 0.065 Uiso 0.5 1 calc R U P D 1
C59 C 0.0097(9) 0.5262(10) 0.3067(6) 0.069(2) Uiso 0.5 1 d . . P D 1
H59A H -0.063285 0.531433 0.313144 0.103 Uiso 0.5 1 calc R U P D 1
H59B H 0.016726 0.545677 0.266709 0.103 Uiso 0.5 1 calc R U P D 1
H59C H 0.032495 0.455339 0.312809 0.103 Uiso 0.5 1 calc R U P D 1
C60 C 0.0414(11) 0.5757(12) 0.4105(6) 0.068(2) Uiso 0.5 1 d . . P D 1
H60A H 0.081575 0.619455 0.440282 0.102 Uiso 0.5 1 calc R U P D 1
H60B H -0.032769 0.590170 0.409305 0.102 Uiso 0.5 1 calc R U P D 1
H60C H 0.053431 0.503358 0.419877 0.102 Uiso 0.5 1 calc R U P D 1
C49A C 0.2302(7) 0.6806(9) 0.3431(5) 0.0245(13) Uiso 0.5 1 d . . P D 2
C50A C 0.3353(7) 0.6659(8) 0.3325(5) 0.0311(14) Uiso 0.5 1 d . . P D 2
C51A C 0.3686(8) 0.5642(9) 0.3226(4) 0.0388(17) Uiso 0.5 1 d . . P D 2
H51B H 0.436905 0.550323 0.314266 0.047 Uiso 0.5 1 calc R U P D 2
C52A C 0.2974(9) 0.4887(8) 0.3256(4) 0.0408(18) Uiso 0.5 1 d . . P D 2
H52B H 0.317654 0.419921 0.319555 0.049 Uiso 0.5 1 calc R U P D 2
C53A C 0.2026(9) 0.5041(11) 0.3363(6) 0.053(2) Uiso 0.5 1 d . . P D 2
H53B H 0.158155 0.445744 0.336937 0.064 Uiso 0.5 1 calc R U P D 2
C54A C 0.1629(7) 0.5969(8) 0.3465(5) 0.0345(16) Uiso 0.5 1 d . . P D 2
C55A C 0.4111(7) 0.7556(8) 0.3301(4) 0.0358(15) Uiso 0.5 1 d . . P D 2
H55B H 0.380513 0.815065 0.349382 0.043 Uiso 0.5 1 calc R U P D 2
C56A C 0.4179(9) 0.7884(9) 0.2661(5) 0.061(2) Uiso 0.5 1 d . . P D 2
H56D H 0.467233 0.846107 0.266164 0.091 Uiso 0.5 1 calc R U P D 2
H56E H 0.441635 0.730409 0.244077 0.091 Uiso 0.5 1 calc R U P D 2
H56F H 0.349125 0.809286 0.247929 0.091 Uiso 0.5 1 calc R U P D 2
C57A C 0.5212(9) 0.7428(10) 0.3629(5) 0.060(2) Uiso 0.5 1 d . . P D 2
H57D H 0.563027 0.804727 0.358468 0.089 Uiso 0.5 1 calc R U P D 2
H57E H 0.516638 0.732355 0.404259 0.089 Uiso 0.5 1 calc R U P D 2
H57F H 0.553917 0.683295 0.346864 0.089 Uiso 0.5 1 calc R U P D 2
C58A C 0.0601(10) 0.6110(11) 0.3628(6) 0.054(2) Uiso 0.5 1 d . . P D 2
H58B H 0.046189 0.686097 0.365468 0.065 Uiso 0.5 1 calc R U P D 2
C59A C -0.0236(9) 0.5592(10) 0.3154(6) 0.069(2) Uiso 0.5 1 d . . P D 2
H59D H -0.093193 0.568956 0.326624 0.103 Uiso 0.5 1 calc R U P D 2
H59E H -0.019673 0.590971 0.277710 0.103 Uiso 0.5 1 calc R U P D 2
H59F H -0.010044 0.485636 0.312418 0.103 Uiso 0.5 1 calc R U P D 2
C60A C 0.0695(11) 0.5656(12) 0.4239(6) 0.068(2) Uiso 0.5 1 d . . P D 2
H60D H 0.002812 0.571366 0.439260 0.102 Uiso 0.5 1 calc R U P D 2
H60E H 0.088284 0.493144 0.421917 0.102 Uiso 0.5 1 calc R U P D 2
H60F H 0.123436 0.603422 0.449644 0.102 Uiso 0.5 1 calc R U P D 2
Si1 Si 0.08006(19) 0.8060(2) 0.17377(11) 0.0341(4) Uiso 0.5 1 d . . P E 1
C61 C -0.0518(8) 0.8091(8) 0.1990(5) 0.062(2) Uiso 0.5 1 d . . P E 1
H61A H -0.096962 0.756315 0.177879 0.093 Uiso 0.5 1 calc R U P E 1
H61B H -0.044949 0.795739 0.240812 0.093 Uiso 0.5 1 calc R U P E 1
H61C H -0.082217 0.876803 0.191623 0.093 Uiso 0.5 1 calc R U P E 1
C62 C 0.1386(8) 0.6813(8) 0.1897(5) 0.070(2) Uiso 0.5 1 d . . P E 1
H62A H 0.099039 0.628022 0.165607 0.106 Uiso 0.5 1 calc R U P E 1
H62B H 0.210640 0.682713 0.181161 0.106 Uiso 0.5 1 calc R U P E 1
H62C H 0.137466 0.666229 0.230869 0.106 Uiso 0.5 1 calc R U P E 1
C63 C 0.0707(8) 0.8323(9) 0.0959(5) 0.0388(16) Uiso 0.5 1 d . . P E 1
H63A H 0.032296 0.776200 0.073700 0.058 Uiso 0.5 1 calc R U P E 1
H63B H 0.034180 0.896908 0.087892 0.058 Uiso 0.5 1 calc R U P E 1
H63C H 0.140780 0.837962 0.084571 0.058 Uiso 0.5 1 calc R U P E 1
Si1A Si 0.04086(19) 0.8464(2) 0.18182(11) 0.0341(4) Uiso 0.5 1 d . . P E 2
C61A C -0.0795(8) 0.9069(8) 0.2022(5) 0.062(2) Uiso 0.5 1 d . . P E 2
H61D H -0.140763 0.871447 0.181423 0.093 Uiso 0.5 1 calc R U P E 2
H61E H -0.080533 0.901487 0.244176 0.093 Uiso 0.5 1 calc R U P E 2
H61F H -0.080215 0.979410 0.191565 0.093 Uiso 0.5 1 calc R U P E 2
C62A C 0.0409(9) 0.7140(8) 0.2058(5) 0.070(2) Uiso 0.5 1 d . . P E 2
H62D H -0.021519 0.677987 0.186767 0.106 Uiso 0.5 1 calc R U P E 2
H62E H 0.102939 0.679758 0.195468 0.106 Uiso 0.5 1 calc R U P E 2
H62F H 0.041208 0.713032 0.248059 0.106 Uiso 0.5 1 calc R U P E 2
C63A C 0.0459(8) 0.8541(8) 0.1011(5) 0.0388(16) Uiso 0.5 1 d . . P E 2
H63D H -0.016619 0.821286 0.080054 0.058 Uiso 0.5 1 calc R U P E 2
H63E H 0.049244 0.926290 0.090107 0.058 Uiso 0.5 1 calc R U P E 2
H63F H 0.107694 0.818785 0.091249 0.058 Uiso 0.5 1 calc R U P E 2
C64 C 0.3224(3) 1.0737(3) 0.30159(18) 0.0316(10) Uani 1 1 d . . . . .
C65 C 0.5235(4) 1.0295(5) 0.4099(3) 0.0799(19) Uani 1 1 d . . . . .
H65A H 0.555250 1.025090 0.450502 0.120 Uiso 1 1 calc R U . . .
H65B H 0.485348 0.965447 0.398238 0.120 Uiso 1 1 calc R U . . .
H65C H 0.577932 1.040310 0.384954 0.120 Uiso 1 1 calc R U . . .
C66 C 0.5206(8) 1.2486(9) 0.4052(5) 0.057(2) Uiso 0.5 1 d . . P F 1
H66A H 0.559432 1.256216 0.444272 0.085 Uiso 0.5 1 calc R U P F 1
H66B H 0.569469 1.239260 0.376744 0.085 Uiso 0.5 1 calc R U P F 1
H66C H 0.479818 1.310376 0.396071 0.085 Uiso 0.5 1 calc R U P F 1
C66A C 0.4883(9) 1.2704(8) 0.4190(5) 0.057(2) Uiso 0.5 1 d . . P F 2
H66D H 0.522012 1.274671 0.459331 0.085 Uiso 0.5 1 calc R U P F 2
H66E H 0.539492 1.286011 0.392668 0.085 Uiso 0.5 1 calc R U P F 2
H66F H 0.431949 1.320104 0.413546 0.085 Uiso 0.5 1 calc R U P F 2
C67 C 0.3350(4) 1.1244(5) 0.4527(2) 0.0704(17) Uani 1 1 d . . . . .
H67A H 0.369556 1.120813 0.492751 0.106 Uiso 1 1 calc R U . . .
H67B H 0.289474 1.184049 0.449099 0.106 Uiso 1 1 calc R U . . .
H67C H 0.293445 1.061674 0.442877 0.106 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
Fe2 O1 1.933(3) . ?
Fe2 N4 1.952(3) . ?
Fe2 N3 1.955(3) . ?
Fe2 O3 2.004(3) . ?
O1 Si1A 1.645(3) . ?
O1 Si1 1.723(4) . ?
O1 Fe1 1.983(3) . ?
N1 C1 1.338(5) . ?
N1 C7A 1.430(13) . ?
N1 C7 1.440(13) . ?
N1 Fe1 2.015(3) . ?
C1 C2 1.413(5) . ?
C1 C6 1.457(5) . ?
Fe1 O2 1.969(3) . ?
Fe1 N2 2.016(3) . ?
O3 C64 1.258(5) . ?
O2 C64 1.265(5) . ?
Si2 O4 1.687(3) . ?
Si2 C66 1.824(11) . ?
Si2 C65 1.831(6) . ?
Si2 C67 1.841(5) . ?
Si2 C66A 1.882(11) . ?
N2 C6 1.335(5) . ?
N2 C19A 1.423(12) . ?
N2 C19 1.477(11) . ?
C2 C3 1.366(6) . ?
O4 C64 1.313(5) . ?
N3 C31 1.379(5) . ?
N3 C37A 1.395(11) . ?
N3 C37 1.485(12) . ?
C3 C4 1.403(6) . ?
N4 C36 1.378(5) . ?
N4 C49A 1.409(11) . ?
N4 C49 1.469(11) . ?
C4 C5 1.342(7) . ?
C5 C6 1.423(6) . ?
C7 C12 1.426(15) . ?
C7 C8 1.435(16) . ?
C8 C9 1.389(16) . ?
C8 C13 1.497(16) . ?
C9 C10 1.368(16) . ?
C10 C11 1.390(16) . ?
C11 C12 1.409(15) . ?
C12 C16 1.529(13) . ?
C13 C14 1.479(17) . ?
C13 C15 1.525(18) . ?
C16 C17 1.543(13) . ?
C16 C18 1.545(16) . ?
C7A C8A 1.385(17) . ?
C7A C12A 1.404(14) . ?
C8A C9A 1.396(16) . ?
C8A C13A 1.553(15) . ?
C9A C10A 1.403(16) . ?
C10A C11A 1.382(16) . ?
C11A C12A 1.384(14) . ?
C12A C16A 1.487(13) . ?
C13A C15A 1.538(18) . ?
C13A C14A 1.577(18) . ?
C16A C17A 1.517(13) . ?
C16A C18A 1.527(16) . ?
C19 C20 1.411(14) . ?
C19 C24 1.431(16) . ?
C20 C21 1.409(13) . ?
C20 C25 1.482(14) . ?
C21 C22 1.369(15) . ?
C22 C23 1.374(15) . ?
C23 C24 1.424(15) . ?
C24 C28 1.485(17) . ?
C25 C27 1.488(15) . ?
C25 C26 1.519(16) . ?
C28 C30 1.57(2) . ?
C28 C29 1.611(18) . ?
C19A C24A 1.359(15) . ?
C19A C20A 1.399(14) . ?
C20A C21A 1.404(14) . ?
C20A C25A 1.497(14) . ?
C21A C22A 1.351(14) . ?
C22A C23A 1.351(15) . ?
C23A C24A 1.413(15) . ?
C24A C28A 1.516(17) . ?
C25A C26A 1.549(16) . ?
C25A C27A 1.571(15) . ?
C28A C30A 1.38(2) . ?
C28A C29A 1.434(16) . ?
C31 C32 1.397(5) . ?
C31 C36 1.434(5) . ?
C32 C33 1.375(6) . ?
C33 C34 1.396(6) . ?
C34 C35 1.381(6) . ?
C35 C36 1.391(6) . ?
C37 C38 1.391(15) . ?
C37 C42 1.446(14) . ?
C38 C39 1.395(13) . ?
C38 C43 1.499(13) . ?
C39 C40 1.376(13) . ?
C40 C41 1.378(13) . ?
C41 C42 1.393(13) . ?
C42 C46 1.507(14) . ?
C43 C45 1.39(2) . ?
C43 C44 1.494(16) . ?
C46 C47 1.549(14) . ?
C46 C48 1.564(18) . ?
C37A C38A 1.377(15) . ?
C37A C42A 1.381(14) . ?
C38A C39A 1.410(14) . ?
C38A C43A 1.516(14) . ?
C39A C40A 1.376(13) . ?
C40A C41A 1.344(14) . ?
C41A C42A 1.400(12) . ?
C42A C46A 1.497(13) . ?
C43A C44A 1.563(16) . ?
C43A C45A 1.71(2) . ?
C46A C48A 1.487(19) . ?
C46A C47A 1.542(14) . ?
C49 C50 1.370(14) . ?
C49 C54 1.409(16) . ?
C50 C51 1.387(14) . ?
C50 C55 1.490(14) . ?
C51 C52 1.410(15) . ?
C52 C53 1.387(16) . ?
C53 C54 1.402(17) . ?
C54 C58 1.546(16) . ?
C55 C56 1.476(15) . ?
C55 C57 1.540(14) . ?
C58 C59 1.530(18) . ?
C58 C60 1.58(2) . ?
C49A C54A 1.397(15) . ?
C49A C50A 1.431(14) . ?
C50A C51A 1.423(15) . ?
C50A C55A 1.523(14) . ?
C51A C52A 1.349(15) . ?
C52A C53A 1.302(17) . ?
C53A C54A 1.350(17) . ?
C54A C58A 1.445(16) . ?
C55A C57A 1.540(14) . ?
C55A C56A 1.566(15) . ?
C58A C60A 1.54(2) . ?
C58A C59A 1.577(18) . ?
Si1 C62 1.825(11) . ?
Si1 C63 1.832(11) . ?
Si1 C61 1.878(10) . ?
Si1A C62A 1.821(11) . ?
Si1A C61A 1.868(10) . ?
Si1A C63A 1.886(11) . ?

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 Fe2 N4 128.18(13) . . ?
O1 Fe2 N3 126.33(12) . . ?
N4 Fe2 N3 85.31(13) . . ?
O1 Fe2 O3 108.20(11) . . ?
N4 Fe2 O3 101.99(12) . . ?
N3 Fe2 O3 101.96(12) . . ?
Si1A O1 Fe2 118.28(16) . . ?
Si1 O1 Fe2 122.89(16) . . ?
Si1A O1 Fe1 126.17(17) . . ?
Si1 O1 Fe1 123.01(17) . . ?
Fe2 O1 Fe1 112.79(13) . . ?
C1 N1 C7A 121.5(6) . . ?
C1 N1 C7 114.1(5) . . ?
C1 N1 Fe1 113.4(2) . . ?
C7A N1 Fe1 124.1(5) . . ?
C7 N1 Fe1 128.0(5) . . ?
N1 C1 C2 125.9(4) . . ?
N1 C1 C6 115.8(3) . . ?
C2 C1 C6 118.2(3) . . ?
O2 Fe1 O1 107.52(12) . . ?
O2 Fe1 N1 105.11(12) . . ?
O1 Fe1 N1 126.60(11) . . ?
O2 Fe1 N2 111.18(12) . . ?
O1 Fe1 N2 122.72(13) . . ?
N1 Fe1 N2 80.94(13) . . ?
C64 O3 Fe2 129.5(3) . . ?
C64 O2 Fe1 132.2(3) . . ?
O4 Si2 C66 98.8(4) . . ?
O4 Si2 C65 109.0(2) . . ?
C66 Si2 C65 102.9(4) . . ?
O4 Si2 C67 112.1(2) . . ?
C66 Si2 C67 121.9(4) . . ?
C65 Si2 C67 111.0(3) . . ?
O4 Si2 C66A 103.0(4) . . ?
C65 Si2 C66A 118.1(4) . . ?
C67 Si2 C66A 103.3(4) . . ?
C6 N2 C19A 121.6(5) . . ?
C6 N2 C19 114.1(5) . . ?
C6 N2 Fe1 113.6(2) . . ?
C19A N2 Fe1 124.7(5) . . ?
C19 N2 Fe1 129.5(5) . . ?
C3 C2 C1 121.2(4) . . ?
C64 O4 Si2 127.9(3) . . ?
C31 N3 C37A 115.5(5) . . ?
C31 N3 C37 123.2(5) . . ?
C31 N3 Fe2 103.9(2) . . ?
C37A N3 Fe2 140.7(5) . . ?
C37 N3 Fe2 131.5(4) . . ?
C2 C3 C4 120.5(4) . . ?
C36 N4 C49A 118.7(5) . . ?
C36 N4 C49 119.2(5) . . ?
C36 N4 Fe2 104.2(2) . . ?
C49A N4 Fe2 137.1(5) . . ?
C49 N4 Fe2 134.4(5) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 122.0(4) . . ?
N2 C6 C5 126.7(4) . . ?
N2 C6 C1 115.6(3) . . ?
C5 C6 C1 117.5(4) . . ?
C12 C7 C8 119.3(11) . . ?
C12 C7 N1 118.7(9) . . ?
C8 C7 N1 122.0(9) . . ?
C9 C8 C7 117.9(10) . . ?
C9 C8 C13 121.2(10) . . ?
C7 C8 C13 120.8(10) . . ?
C10 C9 C8 121.4(11) . . ?
C9 C10 C11 123.3(12) . . ?
C10 C11 C12 117.0(10) . . ?
C11 C12 C7 121.0(10) . . ?
C11 C12 C16 118.8(9) . . ?
C7 C12 C16 120.1(9) . . ?
C14 C13 C8 111.7(10) . . ?
C14 C13 C15 110.9(11) . . ?
C8 C13 C15 110.0(10) . . ?
C12 C16 C17 114.6(8) . . ?
C12 C16 C18 111.3(8) . . ?
C17 C16 C18 106.6(8) . . ?
C8A C7A C12A 123.0(11) . . ?
C8A C7A N1 115.6(9) . . ?
C12A C7A N1 121.3(9) . . ?
C7A C8A C9A 120.1(9) . . ?
C7A C8A C13A 124.5(11) . . ?
C9A C8A C13A 115.3(10) . . ?
C8A C9A C10A 118.0(11) . . ?
C11A C10A C9A 120.0(11) . . ?
C10A C11A C12A 123.7(10) . . ?
C11A C12A C7A 115.2(10) . . ?
C11A C12A C16A 123.4(9) . . ?
C7A C12A C16A 121.4(9) . . ?
C15A C13A C8A 113.3(10) . . ?
C15A C13A C14A 109.6(11) . . ?
C8A C13A C14A 108.4(10) . . ?
C12A C16A C17A 113.3(8) . . ?
C12A C16A C18A 107.9(8) . . ?
C17A C16A C18A 111.5(9) . . ?
C20 C19 C24 123.4(10) . . ?
C20 C19 N2 119.9(9) . . ?
C24 C19 N2 116.5(8) . . ?
C21 C20 C19 116.2(9) . . ?
C21 C20 C25 121.8(8) . . ?
C19 C20 C25 121.8(9) . . ?
C22 C21 C20 121.8(9) . . ?
C21 C22 C23 121.5(10) . . ?
C22 C23 C24 121.1(10) . . ?
C23 C24 C19 115.7(10) . . ?
C23 C24 C28 121.9(11) . . ?
C19 C24 C28 122.3(10) . . ?
C20 C25 C27 113.7(9) . . ?
C20 C25 C26 112.4(8) . . ?
C27 C25 C26 108.4(9) . . ?
C24 C28 C30 114.0(11) . . ?
C24 C28 C29 112.8(11) . . ?
C30 C28 C29 103.2(12) . . ?
C24A C19A C20A 119.7(10) . . ?
C24A C19A N2 126.3(9) . . ?
C20A C19A N2 114.1(8) . . ?
C19A C20A C21A 119.5(9) . . ?
C19A C20A C25A 122.0(9) . . ?
C21A C20A C25A 118.5(9) . . ?
C22A C21A C20A 119.7(9) . . ?
C21A C22A C23A 121.2(10) . . ?
C22A C23A C24A 120.2(10) . . ?
C19A C24A C23A 119.5(10) . . ?
C19A C24A C28A 122.7(10) . . ?
C23A C24A C28A 117.7(10) . . ?
C20A C25A C26A 114.1(8) . . ?
C20A C25A C27A 109.4(9) . . ?
C26A C25A C27A 110.8(9) . . ?
C30A C28A C29A 124.8(15) . . ?
C30A C28A C24A 110.5(12) . . ?
C29A C28A C24A 111.8(11) . . ?
N3 C31 C32 124.7(4) . . ?
N3 C31 C36 116.2(3) . . ?
C32 C31 C36 119.1(4) . . ?
C33 C32 C31 120.6(4) . . ?
C32 C33 C34 120.7(4) . . ?
C35 C34 C33 119.5(4) . . ?
C34 C35 C36 121.6(4) . . ?
N4 C36 C35 125.4(4) . . ?
N4 C36 C31 116.1(3) . . ?
C35 C36 C31 118.5(4) . . ?
C38 C37 C42 121.1(10) . . ?
C38 C37 N3 122.6(8) . . ?
C42 C37 N3 116.3(8) . . ?
C37 C38 C39 117.0(8) . . ?
C37 C38 C43 121.9(9) . . ?
C39 C38 C43 121.0(9) . . ?
C40 C39 C38 122.7(9) . . ?
C39 C40 C41 120.7(9) . . ?
C40 C41 C42 119.8(8) . . ?
C41 C42 C37 118.6(9) . . ?
C41 C42 C46 119.8(9) . . ?
C37 C42 C46 121.6(8) . . ?
C45 C43 C44 106.6(12) . . ?
C45 C43 C38 104.4(11) . . ?
C44 C43 C38 108.8(8) . . ?
C42 C46 C47 114.0(8) . . ?
C42 C46 C48 112.0(10) . . ?
C47 C46 C48 108.8(10) . . ?
C38A C37A C42A 121.0(10) . . ?
C38A C37A N3 117.5(8) . . ?
C42A C37A N3 121.2(9) . . ?
C37A C38A C39A 119.6(8) . . ?
C37A C38A C43A 122.8(9) . . ?
C39A C38A C43A 117.5(9) . . ?
C40A C39A C38A 119.0(9) . . ?
C41A C40A C39A 120.3(9) . . ?
C40A C41A C42A 122.3(9) . . ?
C37A C42A C41A 117.6(9) . . ?
C37A C42A C46A 123.7(9) . . ?
C41A C42A C46A 118.7(8) . . ?
C38A C43A C44A 112.2(8) . . ?
C38A C43A C45A 115.1(10) . . ?
C44A C43A C45A 115.0(11) . . ?
C48A C46A C42A 111.1(10) . . ?
C48A C46A C47A 109.3(10) . . ?
C42A C46A C47A 112.9(8) . . ?
C50 C49 C54 122.7(10) . . ?
C50 C49 N4 122.8(9) . . ?
C54 C49 N4 114.5(7) . . ?
C49 C50 C51 116.9(9) . . ?
C49 C50 C55 121.5(10) . . ?
C51 C50 C55 121.5(9) . . ?
C50 C51 C52 122.0(9) . . ?
C53 C52 C51 120.4(10) . . ?
C52 C53 C54 118.0(11) . . ?
C53 C54 C49 119.9(9) . . ?
C53 C54 C58 116.1(11) . . ?
C49 C54 C58 124.0(10) . . ?
C56 C55 C50 108.7(9) . . ?
C56 C55 C57 115.1(9) . . ?
C50 C55 C57 109.2(9) . . ?
C59 C58 C54 115.1(10) . . ?
C59 C58 C60 104.9(11) . . ?
C54 C58 C60 118.3(11) . . ?
C54A C49A N4 123.5(8) . . ?
C54A C49A C50A 121.0(10) . . ?
N4 C49A C50A 115.5(8) . . ?
C51A C50A C49A 118.5(9) . . ?
C51A C50A C55A 119.4(9) . . ?
C49A C50A C55A 122.1(9) . . ?
C52A C51A C50A 116.1(9) . . ?
C53A C52A C51A 124.1(11) . . ?
C52A C53A C54A 124.9(12) . . ?
C53A C54A C49A 115.4(10) . . ?
C53A C54A C58A 123.6(11) . . ?
C49A C54A C58A 121.0(10) . . ?
C50A C55A C57A 116.5(9) . . ?
C50A C55A C56A 111.6(8) . . ?
C57A C55A C56A 110.0(9) . . ?
C54A C58A C60A 102.8(10) . . ?
C54A C58A C59A 109.8(10) . . ?
C60A C58A C59A 116.5(12) . . ?
O1 Si1 C62 111.2(4) . . ?
O1 Si1 C63 111.6(4) . . ?
C62 Si1 C63 110.8(5) . . ?
O1 Si1 C61 102.7(4) . . ?
C62 Si1 C61 109.5(5) . . ?
C63 Si1 C61 110.8(5) . . ?
O1 Si1A C62A 107.0(4) . . ?
O1 Si1A C61A 112.0(4) . . ?
C62A Si1A C61A 107.3(5) . . ?
O1 Si1A C63A 107.7(4) . . ?
C62A Si1A C63A 111.7(5) . . ?
C61A Si1A C63A 111.0(5) . . ?
O3 C64 O2 124.9(4) . . ?
O3 C64 O4 119.4(4) . . ?
O2 C64 O4 115.7(4) . . ?

_refine_diff_density_max         1.056
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_wl233a_sq
_database_code_depnum_ccdc_archive 'CCDC 2022769'
loop_
_audit_author_name
_audit_author_address
'Qiuming Liang'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H94 Fe2 N4 O2 Si2 [+solvent]'
_chemical_formula_sum            'C66 H94 Fe2 N4 O2 Si2'
_chemical_formula_weight         1143.33

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'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.2519(15)
_cell_length_b                   14.5116(6)
_cell_length_c                   19.3032(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.013(3)
_cell_angle_gamma                90
_cell_volume                     6832.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15739
_cell_measurement_theta_min      0.835
_cell_measurement_theta_max      27.721

_exptl_crystal_description       blocks
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.501
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62916
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.835
_diffrn_reflns_theta_max         27.721
_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             15739
_reflns_number_gt                9312
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+2.2774P] 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         15739
_refine_ls_number_parameters     681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 0.29209(2) -0.03899(2) 0.28151(2) 0.02337(11) Uani 1 1 d . . . . .
O1 O 0.27581(8) 0.04395(12) 0.19713(10) 0.0273(5) Uani 1 1 d . . . . .
Si1 Si 0.30529(4) 0.06058(6) 0.13114(5) 0.0364(2) Uani 1 1 d . . . . .
N1 N 0.28415(10) -0.17425(15) 0.29317(13) 0.0261(6) Uani 1 1 d . . . . .
C1 C 0.32209(12) -0.20152(18) 0.35404(16) 0.0257(7) Uani 1 1 d . . . . .
Fe2 Fe 0.21466(2) 0.11025(2) 0.22706(2) 0.02163(11) Uani 1 1 d . . . . .
O2 O 0.23827(8) 0.04062(12) 0.31571(10) 0.0259(5) Uani 1 1 d . . . . .
Si2 Si 0.21945(4) 0.05195(6) 0.39157(5) 0.0322(2) Uani 1 1 d . . . . .
C2 C 0.32149(13) -0.28644(19) 0.38968(17) 0.0321(7) Uani 1 1 d . . . . .
H2A H 0.291980 -0.328071 0.372439 0.038 Uiso 1 1 calc R U . . .
N2 N 0.36633(10) -0.05851(15) 0.34582(14) 0.0285(6) Uani 1 1 d . . . . .
C3 C 0.36239(14) -0.3097(2) 0.44827(18) 0.0392(8) Uani 1 1 d . . . . .
H3A H 0.360908 -0.367071 0.471427 0.047 Uiso 1 1 calc R U . . .
N3 N 0.14236(9) 0.10538(15) 0.15826(13) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.40669(14) -0.2500(2) 0.47481(18) 0.0391(8) Uani 1 1 d . . . . .
H4A H 0.435002 -0.266880 0.515724 0.047 Uiso 1 1 calc R U . . .
N4 N 0.20842(10) 0.24403(14) 0.21502(13) 0.0240(5) Uani 1 1 d . . . . .
C5 C 0.40903(13) -0.1673(2) 0.44162(17) 0.0324(7) Uani 1 1 d . . . . .
H5A H 0.439525 -0.127841 0.459473 0.039 Uiso 1 1 calc R U . . .
C6 C 0.36756(12) -0.13957(18) 0.38198(17) 0.0264(7) Uani 1 1 d . . . . .
C7 C 0.24995(12) -0.24584(18) 0.25351(16) 0.0275(7) Uani 1 1 d . . . . .
C8 C 0.19702(13) -0.26218(19) 0.26155(17) 0.0304(7) Uani 1 1 d . . . . .
C9 C 0.16697(14) -0.3358(2) 0.22493(19) 0.0387(8) Uani 1 1 d . . . . .
H9A H 0.131324 -0.347827 0.230504 0.046 Uiso 1 1 calc R U . . .
C10 C 0.18801(14) -0.3914(2) 0.1808(2) 0.0454(9) Uani 1 1 d . . . . .
H10A H 0.167120 -0.441703 0.156627 0.054 Uiso 1 1 calc R U . . .
C11 C 0.23931(14) -0.3739(2) 0.17179(19) 0.0394(8) Uani 1 1 d . . . . .
H11A H 0.253114 -0.411816 0.140336 0.047 Uiso 1 1 calc R U . . .
C12 C 0.27143(13) -0.30213(18) 0.20757(17) 0.0302(7) Uani 1 1 d . . . . .
C13 C 0.17143(13) -0.2043(2) 0.31039(18) 0.0356(8) Uani 1 1 d . . . . .
H13A H 0.194431 -0.147826 0.324390 0.043 Uiso 1 1 calc R U . . .
C14 C 0.11334(14) -0.1735(2) 0.2725(2) 0.0471(9) Uani 1 1 d . . . . .
H14A H 0.113882 -0.139621 0.228760 0.071 Uiso 1 1 calc R U . . .
H14B H 0.089637 -0.227706 0.259912 0.071 Uiso 1 1 calc R U . . .
H14C H 0.099195 -0.133443 0.304451 0.071 Uiso 1 1 calc R U . . .
C15 C 0.17144(17) -0.2572(3) 0.3786(2) 0.0585(11) Uani 1 1 d . . . . .
H15A H 0.154891 -0.219013 0.409305 0.088 Uiso 1 1 calc R U . . .
H15B H 0.150207 -0.314048 0.366078 0.088 Uiso 1 1 calc R U . . .
H15C H 0.209228 -0.272410 0.404305 0.088 Uiso 1 1 calc R U . . .
C16 C 0.32776(13) -0.2867(2) 0.19562(18) 0.0359(8) Uani 1 1 d . . . . .
H16A H 0.339187 -0.222186 0.210509 0.043 Uiso 1 1 calc R U . . .
C17 C 0.32821(15) -0.2977(2) 0.11671(19) 0.0487(10) Uani 1 1 d . . . . .
H17A H 0.365394 -0.287100 0.111801 0.073 Uiso 1 1 calc R U . . .
H17B H 0.316430 -0.360173 0.100494 0.073 Uiso 1 1 calc R U . . .
H17C H 0.303089 -0.252795 0.087436 0.073 Uiso 1 1 calc R U . . .
C18 C 0.37027(14) -0.3523(2) 0.24188(19) 0.0459(9) Uani 1 1 d . . . . .
H18A H 0.406215 -0.340782 0.233081 0.069 Uiso 1 1 calc R U . . .
H18B H 0.372402 -0.341618 0.292670 0.069 Uiso 1 1 calc R U . . .
H18C H 0.359322 -0.416180 0.229432 0.069 Uiso 1 1 calc R U . . .
C19 C 0.41653(12) -0.0076(2) 0.35518(17) 0.0316(7) Uani 1 1 d . . . . .
C20 C 0.42390(13) 0.0758(2) 0.39343(19) 0.0376(8) Uani 1 1 d . . . . .
C21 C 0.47075(14) 0.1271(2) 0.3953(2) 0.0467(9) Uani 1 1 d . . . . .
H21A H 0.476119 0.184092 0.420415 0.056 Uiso 1 1 calc R U . . .
C22 C 0.50933(15) 0.0977(2) 0.3619(2) 0.0507(10) Uani 1 1 d . . . . .
H22A H 0.540514 0.134805 0.362875 0.061 Uiso 1 1 calc R U . . .
C23 C 0.50283(14) 0.0141(2) 0.3268(2) 0.0461(9) Uani 1 1 d . . . . .
H23A H 0.530229 -0.006948 0.304868 0.055 Uiso 1 1 calc R U . . .
C24 C 0.45673(13) -0.0399(2) 0.32311(19) 0.0370(8) Uani 1 1 d . . . . .
C25 C 0.38460(15) 0.1074(2) 0.4365(2) 0.0446(9) Uani 1 1 d . . . . .
H25A H 0.348070 0.082777 0.409584 0.053 Uiso 1 1 calc R U . A 1
C26 C 0.3772(4) 0.2112(6) 0.4355(5) 0.0661(17) Uiso 0.5 1 d . . P B 1
H26A H 0.351568 0.227775 0.463960 0.099 Uiso 0.5 1 calc R U P B 1
H26B H 0.412644 0.240878 0.456003 0.099 Uiso 0.5 1 calc R U P B 1
H26C H 0.362480 0.232120 0.385972 0.099 Uiso 0.5 1 calc R U P B 1
C26A C 0.3933(4) 0.2075(6) 0.4712(5) 0.0661(17) Uiso 0.5 1 d . . P B 2
H26D H 0.365496 0.219073 0.497275 0.099 Uiso 0.5 1 calc R U P B 2
H26E H 0.429910 0.211407 0.504412 0.099 Uiso 0.5 1 calc R U P B 2
H26F H 0.390027 0.253584 0.433204 0.099 Uiso 0.5 1 calc R U P B 2
C27 C 0.3976(2) 0.0567(3) 0.5087(2) 0.0812(15) Uani 1 1 d . . . . .
H27A H 0.401248 -0.009442 0.500762 0.122 Uiso 1 1 calc R U . . .
H27B H 0.432088 0.080262 0.539624 0.122 Uiso 1 1 calc R U . . .
H27C H 0.367914 0.066914 0.531943 0.122 Uiso 1 1 calc R U . . .
C28 C 0.45302(14) -0.1334(2) 0.28542(19) 0.0429(9) Uani 1 1 d . . . . .
H28A H 0.416165 -0.160195 0.283328 0.051 Uiso 1 1 calc R U . . .
C29 C 0.45839(16) -0.1254(3) 0.2085(2) 0.0579(11) Uani 1 1 d . . . . .
H29A H 0.430495 -0.082845 0.181385 0.087 Uiso 1 1 calc R U . . .
H29B H 0.494936 -0.102055 0.209139 0.087 Uiso 1 1 calc R U . . .
H29C H 0.453188 -0.186218 0.185638 0.087 Uiso 1 1 calc R U . . .
C30 C 0.49615(16) -0.1993(2) 0.3280(2) 0.0570(11) Uani 1 1 d . . . . .
H30A H 0.493118 -0.258632 0.302997 0.085 Uiso 1 1 calc R U . . .
H30B H 0.532731 -0.173364 0.332513 0.085 Uiso 1 1 calc R U . . .
H30C H 0.490409 -0.208382 0.375797 0.085 Uiso 1 1 calc R U . . .
C31 C 0.13689(12) 0.18595(18) 0.11783(16) 0.0253(7) Uani 1 1 d . . . . .
C32 C 0.10028(13) 0.1983(2) 0.05100(17) 0.0322(7) Uani 1 1 d . . . . .
H32A H 0.077937 0.148159 0.029120 0.039 Uiso 1 1 calc R U . . .
C33 C 0.09572(14) 0.2820(2) 0.01572(18) 0.0387(8) Uani 1 1 d . . . . .
H33A H 0.070385 0.289199 -0.029856 0.046 Uiso 1 1 calc R U . . .
C34 C 0.12861(15) 0.3560(2) 0.04750(19) 0.0404(9) Uani 1 1 d . . . . .
H34A H 0.125334 0.413697 0.023545 0.048 Uiso 1 1 calc R U . . .
C35 C 0.16574(13) 0.3457(2) 0.11329(17) 0.0326(8) Uani 1 1 d . . . . .
H35A H 0.187594 0.396801 0.134347 0.039 Uiso 1 1 calc R U . . .
C36 C 0.17184(12) 0.26077(18) 0.14989(16) 0.0252(7) Uani 1 1 d . . . . .
C37 C 0.09869(12) 0.03896(19) 0.13798(16) 0.0290(7) Uani 1 1 d . . . . .
C38 C 0.05030(13) 0.0524(2) 0.15998(18) 0.0356(8) Uani 1 1 d . . . . .
C39 C 0.00816(14) -0.0123(2) 0.13977(19) 0.0442(9) Uani 1 1 d . . . . .
H39A H -0.024571 -0.004178 0.154630 0.053 Uiso 1 1 calc R U . . .
C40 C 0.01325(15) -0.0873(2) 0.09886(19) 0.0478(9) Uani 1 1 d . . . . .
H40A H -0.015731 -0.130884 0.085821 0.057 Uiso 1 1 calc R U . . .
C41 C 0.06023(15) -0.0995(2) 0.07673(18) 0.0435(9) Uani 1 1 d . . . . .
H41A H 0.063023 -0.151222 0.047675 0.052 Uiso 1 1 calc R U . . .
C42 C 0.10388(13) -0.0380(2) 0.09586(16) 0.0327(7) Uani 1 1 d . . . . .
C43 C 0.04118(14) 0.1352(2) 0.2042(2) 0.0466(9) Uani 1 1 d . . . . .
H43A H 0.077877 0.161868 0.228153 0.056 Uiso 1 1 calc R U . . .
C44 C 0.01270(15) 0.1103(3) 0.2625(2) 0.0546(10) Uani 1 1 d . . . . .
H44A H 0.007968 0.165927 0.289007 0.082 Uiso 1 1 calc R U . . .
H44B H -0.023263 0.083212 0.240354 0.082 Uiso 1 1 calc R U . . .
H44C H 0.035134 0.065606 0.295551 0.082 Uiso 1 1 calc R U . . .
C45 C 0.00771(17) 0.2098(3) 0.1564(3) 0.0677(13) Uani 1 1 d . . . . .
H45A H 0.002456 0.262054 0.186048 0.102 Uiso 1 1 calc R U . . .
H45B H 0.027271 0.230409 0.121489 0.102 Uiso 1 1 calc R U . . .
H45C H -0.028077 0.184644 0.130999 0.102 Uiso 1 1 calc R U . . .
C46 C 0.15418(14) -0.0552(2) 0.06912(17) 0.0365(8) Uani 1 1 d . . . . .
H46A H 0.184084 -0.013569 0.095923 0.044 Uiso 1 1 calc R U . . .
C47 C 0.17454(19) -0.1551(3) 0.0813(3) 0.0825(16) Uani 1 1 d . . . . .
H47A H 0.181709 -0.170276 0.132360 0.124 Uiso 1 1 calc R U . . .
H47B H 0.146494 -0.196806 0.053376 0.124 Uiso 1 1 calc R U . . .
H47C H 0.208391 -0.161975 0.065918 0.124 Uiso 1 1 calc R U . . .
C48 C 0.14356(19) -0.0341(3) -0.0096(2) 0.0672(13) Uani 1 1 d . . . . .
H48A H 0.176881 -0.045858 -0.025292 0.101 Uiso 1 1 calc R U . . .
H48B H 0.113823 -0.073376 -0.036805 0.101 Uiso 1 1 calc R U . . .
H48C H 0.133060 0.030801 -0.018088 0.101 Uiso 1 1 calc R U . . .
C49 C 0.22852(13) 0.32140(18) 0.26073(16) 0.0270(7) Uani 1 1 d . . . . .
C50 C 0.19232(14) 0.36573(19) 0.29479(18) 0.0336(8) Uani 1 1 d . . . . .
C51 C 0.21286(16) 0.4362(2) 0.34358(19) 0.0439(9) Uani 1 1 d . . . . .
H51A H 0.189126 0.465923 0.367525 0.053 Uiso 1 1 calc R U . . .
C52 C 0.26634(17) 0.4632(2) 0.3576(2) 0.0511(10) Uani 1 1 d . . . . .
H52A H 0.279720 0.509974 0.392082 0.061 Uiso 1 1 calc R U . . .
C53 C 0.30085(15) 0.4230(2) 0.3221(2) 0.0464(9) Uani 1 1 d . . . . .
H53A H 0.337647 0.444008 0.331110 0.056 Uiso 1 1 calc R U . . .
C54 C 0.28300(14) 0.3519(2) 0.27284(18) 0.0355(8) Uani 1 1 d . . . . .
C55 C 0.13220(14) 0.3406(2) 0.28090(19) 0.0401(9) Uani 1 1 d . . . . .
H55A H 0.125511 0.285180 0.249037 0.048 Uiso 1 1 calc R U . . .
C56 C 0.11508(16) 0.3163(2) 0.3492(2) 0.0527(10) Uani 1 1 d . . . . .
H56A H 0.075977 0.300804 0.336729 0.079 Uiso 1 1 calc R U . . .
H56B H 0.136490 0.263418 0.372641 0.079 Uiso 1 1 calc R U . . .
H56C H 0.121798 0.369230 0.381842 0.079 Uiso 1 1 calc R U . . .
C57 C 0.09592(16) 0.4191(3) 0.2410(2) 0.0610(12) Uani 1 1 d . . . . .
H57A H 0.057242 0.401857 0.232414 0.092 Uiso 1 1 calc R U . . .
H57B H 0.102922 0.475306 0.270097 0.092 Uiso 1 1 calc R U . . .
H57C H 0.104478 0.430242 0.194983 0.092 Uiso 1 1 calc R U . . .
C58 C 0.32094(14) 0.3135(2) 0.2303(2) 0.0462(9) Uani 1 1 d . . . . .
H58A H 0.316610 0.245361 0.223411 0.055 Uiso 1 1 calc R U . C 1
C59 C 0.3818(4) 0.3411(7) 0.2642(6) 0.075(2) Uiso 0.5 1 d . . P D 1
H59A H 0.394257 0.313920 0.312091 0.112 Uiso 0.5 1 calc R U P D 1
H59B H 0.404661 0.318461 0.233832 0.112 Uiso 0.5 1 calc R U P D 1
H59C H 0.384649 0.408394 0.267829 0.112 Uiso 0.5 1 calc R U P D 1
C59A C 0.3804(4) 0.2987(7) 0.2765(6) 0.075(2) Uiso 0.5 1 d . . P D 2
H59D H 0.379631 0.265667 0.320490 0.112 Uiso 0.5 1 calc R U P D 2
H59E H 0.400836 0.262427 0.249258 0.112 Uiso 0.5 1 calc R U P D 2
H59F H 0.398236 0.358586 0.288833 0.112 Uiso 0.5 1 calc R U P D 2
C60 C 0.31385(19) 0.3633(3) 0.1603(2) 0.0727(14) Uani 1 1 d . . . . .
H60A H 0.338790 0.337080 0.134143 0.109 Uiso 1 1 calc R U . . .
H60B H 0.275914 0.356568 0.131466 0.109 Uiso 1 1 calc R U . . .
H60C H 0.322222 0.428829 0.169487 0.109 Uiso 1 1 calc R U . . .
C61 C 0.31136(18) -0.0508(2) 0.0867(2) 0.0600(12) Uani 1 1 d . . . . .
H61A H 0.328869 -0.040611 0.047590 0.090 Uiso 1 1 calc R U . . .
H61B H 0.333651 -0.093451 0.121728 0.090 Uiso 1 1 calc R U . . .
H61C H 0.274770 -0.077074 0.067328 0.090 Uiso 1 1 calc R U . . .
C62 C 0.37554(14) 0.1082(2) 0.1676(2) 0.0584(12) Uani 1 1 d . . . . .
H62A H 0.392855 0.117986 0.128189 0.088 Uiso 1 1 calc R U . . .
H62B H 0.373199 0.167102 0.191478 0.088 Uiso 1 1 calc R U . . .
H62C H 0.397520 0.064728 0.202126 0.088 Uiso 1 1 calc R U . . .
C63 C 0.26303(16) 0.1403(2) 0.06421(19) 0.0489(10) Uani 1 1 d . . . . .
H63A H 0.280604 0.150088 0.025107 0.073 Uiso 1 1 calc R U . . .
H63B H 0.226526 0.113650 0.044912 0.073 Uiso 1 1 calc R U . . .
H63C H 0.259599 0.199445 0.087214 0.073 Uiso 1 1 calc R U . . .
C64 C 0.25187(16) -0.0401(2) 0.45548(18) 0.0501(10) Uani 1 1 d . . . . .
H64A H 0.240690 -0.033252 0.500180 0.075 Uiso 1 1 calc R U . . .
H64B H 0.240178 -0.100555 0.434335 0.075 Uiso 1 1 calc R U . . .
H64C H 0.291854 -0.035121 0.465633 0.075 Uiso 1 1 calc R U . . .
C65 C 0.24116(15) 0.1656(2) 0.4329(2) 0.0496(10) Uani 1 1 d . . . . .
H65A H 0.229810 0.171359 0.477580 0.074 Uiso 1 1 calc R U . . .
H65B H 0.281140 0.170982 0.443332 0.074 Uiso 1 1 calc R U . . .
H65C H 0.224028 0.214640 0.399718 0.074 Uiso 1 1 calc R U . . .
C66 C 0.14345(14) 0.0441(3) 0.3680(2) 0.0541(10) Uani 1 1 d . . . . .
H66A H 0.130641 0.050492 0.411509 0.081 Uiso 1 1 calc R U . . .
H66B H 0.127717 0.093457 0.334253 0.081 Uiso 1 1 calc R U . . .
H66C H 0.131888 -0.015789 0.345690 0.081 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 O1 1.9808(19) . ?
Fe1 N2 1.982(3) . ?
Fe1 N1 1.992(2) . ?
Fe1 O2 2.0205(18) . ?
Fe1 Fe2 2.9245(6) . ?
O1 Si1 1.651(2) . ?
O1 Fe2 2.0263(18) . ?
Si1 C63 1.853(3) . ?
Si1 C61 1.854(3) . ?
Si1 C62 1.864(4) . ?
N1 C1 1.368(4) . ?
N1 C7 1.438(4) . ?
C1 C2 1.413(4) . ?
C1 C6 1.448(4) . ?
Fe2 O2 1.9431(19) . ?
Fe2 N4 1.957(2) . ?
Fe2 N3 1.961(2) . ?
O2 Si2 1.661(2) . ?
Si2 C65 1.853(3) . ?
Si2 C66 1.858(4) . ?
Si2 C64 1.859(3) . ?
C2 C3 1.362(4) . ?
C2 H2A 0.9500 . ?
N2 C6 1.364(3) . ?
N2 C19 1.438(4) . ?
C3 C4 1.403(4) . ?
C3 H3A 0.9500 . ?
N3 C31 1.393(3) . ?
N3 C37 1.440(4) . ?
C4 C5 1.368(4) . ?
C4 H4A 0.9500 . ?
N4 C36 1.375(4) . ?
N4 C49 1.437(4) . ?
C5 C6 1.400(4) . ?
C5 H5A 0.9500 . ?
C7 C8 1.405(4) . ?
C7 C12 1.413(4) . ?
C8 C9 1.392(4) . ?
C8 C13 1.526(4) . ?
C9 C10 1.376(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11A 0.9500 . ?
C12 C16 1.515(4) . ?
C13 C15 1.524(4) . ?
C13 C14 1.527(5) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.534(4) . ?
C16 C18 1.535(5) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.400(4) . ?
C19 C20 1.405(4) . ?
C20 C21 1.390(4) . ?
C20 C25 1.521(5) . ?
C21 C22 1.369(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23A 0.9500 . ?
C24 C28 1.530(5) . ?
C25 C26 1.519(9) . ?
C25 C27 1.535(5) . ?
C25 C26A 1.591(9) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.521(5) . ?
C28 C29 1.530(5) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.390(4) . ?
C31 C36 1.434(4) . ?
C32 C33 1.383(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.398(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.410(4) . ?
C35 H35A 0.9500 . ?
C37 C38 1.407(4) . ?
C37 C42 1.407(4) . ?
C38 C39 1.397(4) . ?
C38 C43 1.526(4) . ?
C39 C40 1.370(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.372(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.392(4) . ?
C41 H41A 0.9500 . ?
C42 C46 1.510(4) . ?
C43 C45 1.527(5) . ?
C43 C44 1.528(5) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.505(5) . ?
C46 C47 1.536(5) . ?
C46 H46A 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.406(4) . ?
C49 C50 1.412(4) . ?
C50 C51 1.396(4) . ?
C50 C55 1.516(4) . ?
C51 C52 1.364(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.370(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.396(5) . ?
C53 H53A 0.9500 . ?
C54 C58 1.520(4) . ?
C55 C56 1.531(4) . ?
C55 C57 1.538(5) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.503(5) . ?
C58 C59A 1.549(10) . ?
C58 C59 1.558(10) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
O1 Fe1 N2 124.26(9) . . ?
O1 Fe1 N1 133.33(9) . . ?
N2 Fe1 N1 83.97(10) . . ?
O1 Fe1 O2 84.68(8) . . ?
N2 Fe1 O2 118.96(9) . . ?
N1 Fe1 O2 115.51(8) . . ?
O1 Fe1 Fe2 43.74(5) . . ?
N2 Fe1 Fe2 140.05(7) . . ?
N1 Fe1 Fe2 133.86(7) . . ?
O2 Fe1 Fe2 41.44(5) . . ?
Si1 O1 Fe1 133.17(11) . . ?
Si1 O1 Fe2 132.83(11) . . ?
Fe1 O1 Fe2 93.74(8) . . ?
O1 Si1 C63 109.63(13) . . ?
O1 Si1 C61 109.72(14) . . ?
C63 Si1 C61 108.87(18) . . ?
O1 Si1 C62 109.79(15) . . ?
C63 Si1 C62 110.55(17) . . ?
C61 Si1 C62 108.25(18) . . ?
C1 N1 C7 116.0(2) . . ?
C1 N1 Fe1 108.27(18) . . ?
C7 N1 Fe1 135.7(2) . . ?
N1 C1 C2 125.2(3) . . ?
N1 C1 C6 116.8(2) . . ?
C2 C1 C6 117.9(3) . . ?
O2 Fe2 N4 128.13(9) . . ?
O2 Fe2 N3 126.66(9) . . ?
N4 Fe2 N3 85.59(10) . . ?
O2 Fe2 O1 85.51(8) . . ?
N4 Fe2 O1 118.75(8) . . ?
N3 Fe2 O1 115.74(9) . . ?
O2 Fe2 Fe1 43.49(5) . . ?
N4 Fe2 Fe1 143.44(7) . . ?
N3 Fe2 Fe1 129.43(7) . . ?
O1 Fe2 Fe1 42.52(5) . . ?
Si2 O2 Fe2 129.24(11) . . ?
Si2 O2 Fe1 135.65(11) . . ?
Fe2 O2 Fe1 95.08(8) . . ?
O2 Si2 C65 110.34(14) . . ?
O2 Si2 C66 106.93(14) . . ?
C65 Si2 C66 109.39(16) . . ?
O2 Si2 C64 109.68(13) . . ?
C65 Si2 C64 108.89(17) . . ?
C66 Si2 C64 111.61(18) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C6 N2 C19 118.4(2) . . ?
C6 N2 Fe1 109.65(19) . . ?
C19 N2 Fe1 131.70(19) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C31 N3 C37 116.9(2) . . ?
C31 N3 Fe2 106.80(18) . . ?
C37 N3 Fe2 136.14(18) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C36 N4 C49 118.0(2) . . ?
C36 N4 Fe2 107.35(18) . . ?
C49 N4 Fe2 134.2(2) . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
N2 C6 C5 125.6(3) . . ?
N2 C6 C1 115.7(3) . . ?
C5 C6 C1 118.7(3) . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 N1 121.3(3) . . ?
C12 C7 N1 118.5(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 118.3(3) . . ?
C7 C8 C13 122.9(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C16 119.0(3) . . ?
C7 C12 C16 122.6(3) . . ?
C15 C13 C8 110.6(3) . . ?
C15 C13 C14 110.3(3) . . ?
C8 C13 C14 111.9(3) . . ?
C15 C13 H13A 108.0 . . ?
C8 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 112.6(3) . . ?
C12 C16 C18 111.3(3) . . ?
C17 C16 C18 109.2(3) . . ?
C12 C16 H16A 107.9 . . ?
C17 C16 H16A 107.9 . . ?
C18 C16 H16A 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.6(3) . . ?
C24 C19 N2 119.3(3) . . ?
C20 C19 N2 120.1(3) . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 C25 119.7(3) . . ?
C19 C20 C25 122.0(3) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C19 118.8(3) . . ?
C23 C24 C28 118.1(3) . . ?
C19 C24 C28 123.0(3) . . ?
C26 C25 C20 112.8(4) . . ?
C26 C25 C27 118.9(5) . . ?
C20 C25 C27 109.6(3) . . ?
C20 C25 C26A 117.8(4) . . ?
C27 C25 C26A 94.7(4) . . ?
C26 C25 H25A 104.7 . . ?
C20 C25 H25A 104.7 . . ?
C27 C25 H25A 104.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C24 110.7(3) . . ?
C30 C28 C29 109.9(3) . . ?
C24 C28 C29 112.6(3) . . ?
C30 C28 H28A 107.8 . . ?
C24 C28 H28A 107.8 . . ?
C29 C28 H28A 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 125.0(3) . . ?
C32 C31 C36 119.3(3) . . ?
N3 C31 C36 115.7(3) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C36 121.1(3) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
N4 C36 C35 125.0(3) . . ?
N4 C36 C31 117.0(2) . . ?
C35 C36 C31 118.1(3) . . ?
C38 C37 C42 120.1(3) . . ?
C38 C37 N3 119.3(3) . . ?
C42 C37 N3 120.6(3) . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 C43 118.1(3) . . ?
C37 C38 C43 123.1(3) . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C42 121.6(3) . . ?
C40 C41 H41A 119.2 . . ?
C42 C41 H41A 119.2 . . ?
C41 C42 C37 118.5(3) . . ?
C41 C42 C46 118.8(3) . . ?
C37 C42 C46 122.7(3) . . ?
C38 C43 C45 111.1(3) . . ?
C38 C43 C44 113.1(3) . . ?
C45 C43 C44 108.7(3) . . ?
C38 C43 H43A 107.9 . . ?
C45 C43 H43A 107.9 . . ?
C44 C43 H43A 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C42 111.5(3) . . ?
C48 C46 C47 108.2(3) . . ?
C42 C46 C47 112.4(3) . . ?
C48 C46 H46A 108.2 . . ?
C42 C46 H46A 108.2 . . ?
C47 C46 H46A 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 120.2(3) . . ?
C54 C49 N4 121.5(3) . . ?
C50 C49 N4 118.3(3) . . ?
C51 C50 C49 118.4(3) . . ?
C51 C50 C55 118.4(3) . . ?
C49 C50 C55 123.2(3) . . ?
C52 C51 C50 121.3(3) . . ?
C52 C51 H51A 119.3 . . ?
C50 C51 H51A 119.3 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C52 C53 C54 121.3(3) . . ?
C52 C53 H53A 119.3 . . ?
C54 C53 H53A 119.3 . . ?
C53 C54 C49 118.4(3) . . ?
C53 C54 C58 120.1(3) . . ?
C49 C54 C58 121.4(3) . . ?
C50 C55 C56 113.3(3) . . ?
C50 C55 C57 110.5(3) . . ?
C56 C55 C57 109.7(3) . . ?
C50 C55 H55A 107.7 . . ?
C56 C55 H55A 107.7 . . ?
C57 C55 H55A 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C54 111.4(3) . . ?
C60 C58 C59A 117.1(5) . . ?
C54 C58 C59A 113.1(5) . . ?
C60 C58 C59 97.4(4) . . ?
C54 C58 C59 111.7(5) . . ?
C60 C58 H58A 111.9 . . ?
C54 C58 H58A 111.9 . . ?
C59 C58 H58A 111.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C59A H59D 109.5 . . ?
C58 C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C58 C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si1 C61 H61A 109.5 . . ?
Si1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si1 C62 H62A 109.5 . . ?
Si1 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si1 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si1 C63 H63A 109.5 . . ?
Si1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si2 C64 H64A 109.5 . . ?
Si2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si2 C65 H65A 109.5 . . ?
Si2 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si2 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si2 C66 H66A 109.5 . . ?
Si2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 Si1 C63 173.43(17) . . . . ?
Fe2 O1 Si1 C63 -14.2(2) . . . . ?
Fe1 O1 Si1 C61 53.9(2) . . . . ?
Fe2 O1 Si1 C61 -133.7(2) . . . . ?
Fe1 O1 Si1 C62 -64.9(2) . . . . ?
Fe2 O1 Si1 C62 107.48(18) . . . . ?
C7 N1 C1 C2 -16.4(4) . . . . ?
Fe1 N1 C1 C2 164.5(2) . . . . ?
C7 N1 C1 C6 160.9(2) . . . . ?
Fe1 N1 C1 C6 -18.2(3) . . . . ?
Fe2 O2 Si2 C65 -64.3(2) . . . . ?
Fe1 O2 Si2 C65 112.63(19) . . . . ?
Fe2 O2 Si2 C66 54.53(19) . . . . ?
Fe1 O2 Si2 C66 -128.49(19) . . . . ?
Fe2 O2 Si2 C64 175.70(16) . . . . ?
Fe1 O2 Si2 C64 -7.3(2) . . . . ?
N1 C1 C2 C3 177.0(3) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C19 N2 C6 C5 17.9(4) . . . . ?
Fe1 N2 C6 C5 -166.6(2) . . . . ?
C19 N2 C6 C1 -160.7(3) . . . . ?
Fe1 N2 C6 C1 14.8(3) . . . . ?
C4 C5 C6 N2 179.7(3) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
N1 C1 C6 N2 2.6(4) . . . . ?
C2 C1 C6 N2 -180.0(2) . . . . ?
N1 C1 C6 C5 -176.2(3) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C1 N1 C7 C8 97.7(3) . . . . ?
Fe1 N1 C7 C8 -83.5(3) . . . . ?
C1 N1 C7 C12 -80.2(3) . . . . ?
Fe1 N1 C7 C12 98.6(3) . . . . ?
C12 C7 C8 C9 1.5(4) . . . . ?
N1 C7 C8 C9 -176.3(3) . . . . ?
C12 C7 C8 C13 179.8(3) . . . . ?
N1 C7 C8 C13 2.0(4) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C13 C8 C9 C10 -179.2(3) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C10 C11 C12 C16 179.7(3) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
N1 C7 C12 C11 177.1(3) . . . . ?
C8 C7 C12 C16 178.8(3) . . . . ?
N1 C7 C12 C16 -3.3(4) . . . . ?
C9 C8 C13 C15 73.4(4) . . . . ?
C7 C8 C13 C15 -104.9(3) . . . . ?
C9 C8 C13 C14 -50.0(4) . . . . ?
C7 C8 C13 C14 131.7(3) . . . . ?
C11 C12 C16 C17 41.5(4) . . . . ?
C7 C12 C16 C17 -138.1(3) . . . . ?
C11 C12 C16 C18 -81.5(4) . . . . ?
C7 C12 C16 C18 98.9(3) . . . . ?
C6 N2 C19 C24 73.4(4) . . . . ?
Fe1 N2 C19 C24 -100.8(3) . . . . ?
C6 N2 C19 C20 -109.4(3) . . . . ?
Fe1 N2 C19 C20 76.3(4) . . . . ?
C24 C19 C20 C21 3.2(5) . . . . ?
N2 C19 C20 C21 -173.9(3) . . . . ?
C24 C19 C20 C25 -172.4(3) . . . . ?
N2 C19 C20 C25 10.5(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C25 C20 C21 C22 174.9(3) . . . . ?
C20 C21 C22 C23 -1.7(6) . . . . ?
C21 C22 C23 C24 1.8(6) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
C22 C23 C24 C28 -178.1(3) . . . . ?
C20 C19 C24 C23 -3.1(5) . . . . ?
N2 C19 C24 C23 174.1(3) . . . . ?
C20 C19 C24 C28 175.5(3) . . . . ?
N2 C19 C24 C28 -7.4(5) . . . . ?
C21 C20 C25 C26 39.0(6) . . . . ?
C19 C20 C25 C26 -145.5(5) . . . . ?
C21 C20 C25 C27 -96.0(4) . . . . ?
C19 C20 C25 C27 79.5(4) . . . . ?
C21 C20 C25 C26A 10.6(6) . . . . ?
C19 C20 C25 C26A -173.9(5) . . . . ?
C23 C24 C28 C30 67.7(4) . . . . ?
C19 C24 C28 C30 -110.9(4) . . . . ?
C23 C24 C28 C29 -55.8(4) . . . . ?
C19 C24 C28 C29 125.6(3) . . . . ?
C37 N3 C31 C32 -15.7(4) . . . . ?
Fe2 N3 C31 C32 159.9(2) . . . . ?
C37 N3 C31 C36 163.3(2) . . . . ?
Fe2 N3 C31 C36 -21.0(3) . . . . ?
N3 C31 C32 C33 177.1(3) . . . . ?
C36 C31 C32 C33 -1.9(4) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C49 N4 C36 C35 22.2(4) . . . . ?
Fe2 N4 C36 C35 -163.9(2) . . . . ?
C49 N4 C36 C31 -156.8(2) . . . . ?
Fe2 N4 C36 C31 17.1(3) . . . . ?
C34 C35 C36 N4 178.9(3) . . . . ?
C34 C35 C36 C31 -2.1(4) . . . . ?
C32 C31 C36 N4 -178.1(2) . . . . ?
N3 C31 C36 N4 2.8(3) . . . . ?
C32 C31 C36 C35 2.8(4) . . . . ?
N3 C31 C36 C35 -176.3(2) . . . . ?
C31 N3 C37 C38 -80.0(3) . . . . ?
Fe2 N3 C37 C38 106.0(3) . . . . ?
C31 N3 C37 C42 99.2(3) . . . . ?
Fe2 N3 C37 C42 -74.8(4) . . . . ?
C42 C37 C38 C39 0.6(5) . . . . ?
N3 C37 C38 C39 179.8(3) . . . . ?
C42 C37 C38 C43 -178.5(3) . . . . ?
N3 C37 C38 C43 0.6(5) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C43 C38 C39 C40 178.7(3) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
C40 C41 C42 C37 -1.0(5) . . . . ?
C40 C41 C42 C46 -179.5(3) . . . . ?
C38 C37 C42 C41 0.1(5) . . . . ?
N3 C37 C42 C41 -179.0(3) . . . . ?
C38 C37 C42 C46 178.6(3) . . . . ?
N3 C37 C42 C46 -0.6(4) . . . . ?
C39 C38 C43 C45 -81.3(4) . . . . ?
C37 C38 C43 C45 97.9(4) . . . . ?
C39 C38 C43 C44 41.3(5) . . . . ?
C37 C38 C43 C44 -139.5(3) . . . . ?
C41 C42 C46 C48 73.2(4) . . . . ?
C37 C42 C46 C48 -105.2(4) . . . . ?
C41 C42 C46 C47 -48.4(4) . . . . ?
C37 C42 C46 C47 133.2(4) . . . . ?
C36 N4 C49 C54 -109.2(3) . . . . ?
Fe2 N4 C49 C54 78.9(3) . . . . ?
C36 N4 C49 C50 72.0(3) . . . . ?
Fe2 N4 C49 C50 -99.9(3) . . . . ?
C54 C49 C50 C51 -3.8(4) . . . . ?
N4 C49 C50 C51 175.0(3) . . . . ?
C54 C49 C50 C55 176.1(3) . . . . ?
N4 C49 C50 C55 -5.0(4) . . . . ?
C49 C50 C51 C52 1.1(5) . . . . ?
C55 C50 C51 C52 -178.9(3) . . . . ?
C50 C51 C52 C53 1.9(6) . . . . ?
C51 C52 C53 C54 -2.2(6) . . . . ?
C52 C53 C54 C49 -0.5(5) . . . . ?
C52 C53 C54 C58 175.6(3) . . . . ?
C50 C49 C54 C53 3.6(5) . . . . ?
N4 C49 C54 C53 -175.2(3) . . . . ?
C50 C49 C54 C58 -172.5(3) . . . . ?
N4 C49 C54 C58 8.7(5) . . . . ?
C51 C50 C55 C56 -55.1(4) . . . . ?
C49 C50 C55 C56 125.0(3) . . . . ?
C51 C50 C55 C57 68.5(4) . . . . ?
C49 C50 C55 C57 -111.4(3) . . . . ?
C53 C54 C58 C60 -91.2(4) . . . . ?
C49 C54 C58 C60 84.8(4) . . . . ?
C53 C54 C58 C59A 43.3(6) . . . . ?
C49 C54 C58 C59A -140.7(5) . . . . ?
C53 C54 C58 C59 16.6(6) . . . . ?
C49 C54 C58 C59 -167.5(5) . . . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.067



