# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1521662'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H116 Cl5 Fe2 N16 O15'
_chemical_formula_weight         1950.94

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

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

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

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

_cell_length_a                   13.4221(5)
_cell_length_b                   13.5676(5)
_cell_length_c                   15.5152(5)
_cell_angle_alpha                86.9640(10)
_cell_angle_beta                 68.4270(10)
_cell_angle_gamma                66.3200(10)
_cell_volume                     2391.33(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1025
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.513
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38716
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.420
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9868
_reflns_number_gt                7719
_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       Bruker
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0880P)²+1.4546P] 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         9919
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.016
_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 0.85844(3) 0.49870(3) 0.02767(2) 0.02727(12) Uani 1 1 d . . . . .
Cl1 Cl 0.6531(3) 0.9608(3) -0.08859(19) 0.1078(9) Uani 0.5 1 d . . P . .
Cl2 Cl 0.91101(6) 0.31405(5) 0.02545(6) 0.04456(18) Uani 1 1 d . . . . .
Cl3 Cl 0.42781(9) 0.99032(8) -0.12710(6) 0.0706(3) Uani 1 1 d . . . . .
O1 O 0.4490(3) 0.8306(2) 0.58047(17) 0.0702(7) Uani 1 1 d . . . . .
O2 O 0.6094(3) 0.8620(3) 0.53301(18) 0.0967(11) Uani 1 1 d . . . . .
O3 O 0.5097(3) 0.6948(3) 0.2777(2) 0.0838(9) Uani 1 1 d . . . . .
O4 O 0.3772(4) 0.6387(4) 0.3728(3) 0.1157(13) Uani 1 1 d . . . . .
O5 O 1.0000 0.5000 0.0000 0.0310(5) Uani 1 2 d S . P . .
O6 O -0.0300(5) 0.9148(4) 0.2240(4) 0.162(2) Uani 1 1 d . . . . .
O7 O 0.8732(3) 0.8054(2) -0.46845(18) 0.0937(11) Uani 1 1 d . . . . .
O8 O 0.7844(3) 0.9853(2) -0.45163(16) 0.0721(8) Uani 1 1 d . . . . .
N1 N 0.76706(18) 0.68578(16) 0.03480(14) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.80612(18) 0.55527(17) 0.16952(14) 0.0331(5) Uani 1 1 d . . . . .
N3 N 0.48609(18) 0.65166(18) 0.09818(16) 0.0353(5) Uani 1 1 d . . . . .
N4 N 0.67125(18) 0.53191(17) 0.06602(14) 0.0309(4) Uani 1 1 d . . . . .
N5 N 0.86731(18) 0.52923(17) -0.11161(14) 0.0318(5) Uani 1 1 d . . . . .
N6 N 0.8634(2) 0.64313(18) -0.22001(15) 0.0355(5) Uani 1 1 d . . . . .
N7 N 0.77016(19) 0.68535(18) 0.27306(15) 0.0366(5) Uani 1 1 d . . . . .
N8 N 0.0732(3) 0.9813(3) 0.1053(2) 0.0728(9) Uani 1 1 d . . . . .
C1 C 0.7872(2) 0.7308(2) 0.10914(17) 0.0340(5) Uani 1 1 d . . . . .
H1A H 0.7265 0.8030 0.1339 0.041 Uiso 1 1 calc R U . . .
H1B H 0.8627 0.7354 0.0836 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7849(2) 0.6578(2) 0.18516(17) 0.0323(5) Uani 1 1 d . . . . .
C3 C 0.7492(3) 0.7906(2) 0.3130(2) 0.0472(7) Uani 1 1 d . . . . .
H3A H 0.7976 0.8205 0.2666 0.057 Uiso 1 1 calc R U . . .
H3B H 0.7738 0.7799 0.3656 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6225(3) 0.8714(3) 0.3453(2) 0.0579(9) Uani 1 1 d . . . . .
H4A H 0.6171 0.9393 0.3679 0.069 Uiso 1 1 calc R U . . .
H4B H 0.5998 0.8842 0.2918 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5349(3) 0.8397(3) 0.4207(2) 0.0559(8) Uani 1 1 d . . . . .
H5A H 0.4565 0.8866 0.4239 0.067 Uiso 1 1 calc R U . . .
H5B H 0.5492 0.7662 0.4031 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5378(3) 0.8454(3) 0.5158(2) 0.0533(8) Uani 1 1 d . . . . .
C7 C 0.4397(4) 0.8336(4) 0.6772(2) 0.0718(11) Uani 1 1 d . . . . .
H7A H 0.4580 0.8915 0.6916 0.086 Uiso 1 1 calc R U . . .
H7B H 0.4945 0.7656 0.6873 0.086 Uiso 1 1 calc R U . . .
C8 C 0.3182(4) 0.8523(5) 0.7375(3) 0.0981(16) Uani 1 1 d . . . . .
H8A H 0.2649 0.9210 0.7287 0.147 Uiso 1 1 calc R U . . .
H8B H 0.3103 0.8522 0.8015 0.147 Uiso 1 1 calc R U . . .
H8C H 0.3001 0.7958 0.7214 0.147 Uiso 1 1 calc R U . . .
C9 C 0.7846(2) 0.5918(2) 0.31775(19) 0.0397(6) Uani 1 1 d . . . . .
C10 C 0.7800(3) 0.5721(3) 0.4079(2) 0.0531(8) Uani 1 1 d . . . . .
H10 H 0.7644 0.6264 0.4513 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7997(3) 0.4683(3) 0.4292(2) 0.0651(10) Uani 1 1 d . . . . .
H11 H 0.7987 0.4515 0.4883 0.078 Uiso 1 1 calc R U . . .
C12 C 0.8216(3) 0.3862(3) 0.3640(3) 0.0631(9) Uani 1 1 d . . . . .
H12 H 0.8333 0.3170 0.3815 0.076 Uiso 1 1 calc R U . . .
C13 C 0.8258(3) 0.4063(3) 0.2752(2) 0.0507(7) Uani 1 1 d . . . . .
H13 H 0.8410 0.3519 0.2322 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8066(2) 0.5109(2) 0.25222(18) 0.0366(6) Uani 1 1 d . . . . .
C15 C 0.6388(2) 0.7247(2) 0.0547(2) 0.0431(7) Uani 1 1 d . . . . .
H15A H 0.5941 0.7787 0.1086 0.052 Uiso 1 1 calc R U . . .
H15B H 0.6225 0.7587 0.0019 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6005(2) 0.6344(2) 0.07260(17) 0.0323(5) Uani 1 1 d . . . . .
C17 C 0.4822(2) 0.5511(2) 0.11020(18) 0.0352(6) Uani 1 1 d . . . . .
C18 C 0.3890(3) 0.5206(3) 0.1364(2) 0.0458(7) Uani 1 1 d . . . . .
H18 H 0.3122 0.5712 0.1498 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4159(3) 0.4116(3) 0.1416(2) 0.0494(7) Uani 1 1 d . . . . .
H19 H 0.3558 0.3881 0.1587 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5307(3) 0.3360(3) 0.1219(2) 0.0444(7) Uani 1 1 d . . . . .
H20 H 0.5453 0.2632 0.1265 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6235(2) 0.3664(2) 0.09583(19) 0.0387(6) Uani 1 1 d . . . . .
H21 H 0.7001 0.3155 0.0826 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5984(2) 0.4760(2) 0.09005(17) 0.0317(5) Uani 1 1 d . . . . .
C23 C 0.3860(2) 0.7551(2) 0.1100(2) 0.0460(7) Uani 1 1 d . . . . .
H23A H 0.3236 0.7409 0.1038 0.055 Uiso 1 1 calc R U . . .
H23B H 0.4098 0.7967 0.0598 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3373(4) 0.8236(3) 0.2022(3) 0.0833(13) Uani 1 1 d . . . . .
H24A H 0.3944 0.8506 0.2015 0.100 Uiso 1 1 calc R U . . .
H24B H 0.2670 0.8859 0.2048 0.100 Uiso 1 1 calc R U . . .
C25 C 0.3080(4) 0.7748(4) 0.2867(3) 0.0947(16) Uani 1 1 d . . . . .
H25A H 0.2631 0.7355 0.2828 0.114 Uiso 1 1 calc R U . . .
H25B H 0.2573 0.8321 0.3379 0.114 Uiso 1 1 calc R U . . .
C26 C 0.4101(4) 0.6985(4) 0.3101(3) 0.0725(11) Uani 1 1 d . . . . .
C27 C 0.8272(2) 0.7130(2) -0.05792(17) 0.0329(5) Uani 1 1 d . . . . .
H27A H 0.9007 0.7135 -0.0618 0.040 Uiso 1 1 calc R U . . .
H27B H 0.7782 0.7842 -0.0681 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8500(2) 0.6293(2) -0.13012(17) 0.0312(5) Uani 1 1 d . . . . .
C29 C 0.8972(2) 0.4713(2) -0.19526(18) 0.0334(5) Uani 1 1 d . . . . .
C30 C 0.8931(2) 0.5428(2) -0.26364(18) 0.0362(6) Uani 1 1 d . . . . .
C31 C 0.9165(3) 0.5096(3) -0.3546(2) 0.0484(7) Uani 1 1 d . . . . .
H31 H 0.9121 0.5580 -0.3992 0.058 Uiso 1 1 calc R U . . .
C32 C 0.9466(3) 0.4019(3) -0.3759(2) 0.0547(8) Uani 1 1 d . . . . .
H32 H 0.9629 0.3767 -0.4363 0.066 Uiso 1 1 calc R U . . .
C33 C 0.9531(3) 0.3293(3) -0.3086(2) 0.0502(7) Uani 1 1 d . . . . .
H33 H 0.9749 0.2567 -0.3257 0.060 Uiso 1 1 calc R U . . .
C34 C 0.9280(2) 0.3625(2) -0.2175(2) 0.0416(6) Uani 1 1 d . . . . .
H34 H 0.9315 0.3139 -0.1730 0.050 Uiso 1 1 calc R U . . .
C35 C 0.8489(3) 0.7431(2) -0.26465(19) 0.0419(6) Uani 1 1 d . . . . .
H35A H 0.9149 0.7280 -0.3236 0.050 Uiso 1 1 calc R U . . .
H35B H 0.8498 0.7957 -0.2252 0.050 Uiso 1 1 calc R U . . .
C36 C 0.7201(3) 0.8983(2) -0.3230(2) 0.0505(8) Uani 1 1 d . . . . .
H36A H 0.6399 0.9339 -0.3200 0.061 Uiso 1 1 calc R U . . .
H36B H 0.7309 0.9443 -0.2847 0.061 Uiso 1 1 calc R U . . .
C37 C 0.8016(3) 0.8883(3) -0.4211(2) 0.0557(8) Uani 1 1 d . . . . .
C38 C 0.8530(5) 0.9871(4) -0.5481(3) 0.1012(18) Uani 1 1 d . . . . .
H38A H 0.9335 0.9342 -0.5647 0.121 Uiso 1 1 calc R U . . .
H38B H 0.8203 0.9697 -0.5885 0.121 Uiso 1 1 calc R U . . .
C39 C 0.8496(8) 1.0947(6) -0.5588(4) 0.160(3) Uani 1 1 d . . . . .
H39A H 0.7693 1.1470 -0.5363 0.241 Uiso 1 1 calc R U . . .
H39B H 0.8877 1.1004 -0.6235 0.241 Uiso 1 1 calc R U . . .
H39C H 0.8895 1.1082 -0.5236 0.241 Uiso 1 1 calc R U . . .
C40 C 0.4652(6) 0.5596(5) 0.4030(5) 0.1123(18) Uani 1 1 d . . . . .
H40A H 0.5337 0.5759 0.3846 0.135 Uiso 1 1 calc R U . . .
H40B H 0.4338 0.5617 0.4704 0.135 Uiso 1 1 calc R U . . .
C41 C 0.4972(6) 0.4550(6) 0.3611(5) 0.137(3) Uani 1 1 d . . . . .
H41A H 0.4288 0.4498 0.3593 0.206 Uiso 1 1 calc R U . . .
H41B H 0.5303 0.4010 0.3970 0.206 Uiso 1 1 calc R U . . .
H41C H 0.5542 0.4438 0.2988 0.206 Uiso 1 1 calc R U . . .
C43 C 0.0455(6) 1.0767(4) 0.1601(5) 0.121(2) Uani 1 1 d . . . . .
H43A H 0.0272 1.0637 0.2244 0.181 Uiso 1 1 calc R U . . .
H43B H -0.0211 1.1351 0.1539 0.181 Uiso 1 1 calc R U . . .
H43C H 0.1116 1.0956 0.1389 0.181 Uiso 1 1 calc R U . . .
C44 C 0.1475(5) 0.9649(6) 0.0080(4) 0.124(2) Uani 1 1 d . . . . .
H44A H 0.2242 0.9570 0.0019 0.186 Uiso 1 1 calc R U . . .
H44B H 0.1140 1.0261 -0.0220 0.186 Uiso 1 1 calc R U . . .
H44C H 0.1537 0.9006 -0.0208 0.186 Uiso 1 1 calc R U . . .
C45 C 0.7362(3) 0.7912(2) -0.2821(2) 0.0435(7) Uani 1 1 d . . . . .
H45A H 0.6702 0.8026 -0.2239 0.052 Uiso 1 1 calc R U . . .
H45B H 0.7373 0.7407 -0.3248 0.052 Uiso 1 1 calc R U . . .
C46 C 0.0323(6) 0.9109(4) 0.1447(4) 0.1068(19) Uani 1 1 d . . . . .
H46 H 0.0546 0.8495 0.1061 0.128 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 O5 1.7947(3) . ?
Fe1 N2 2.130(2) . ?
Fe1 N5 2.147(2) . ?
Fe1 N4 2.211(2) . ?
Fe1 Cl2 2.3123(7) . ?
Fe1 N1 2.321(2) . ?
O1 C6 1.326(4) . ?
O1 C7 1.461(4) . ?
O2 C6 1.190(4) . ?
O3 C26 1.223(5) . ?
O4 C26 1.300(6) . ?
O4 C40 1.449(7) . ?
O5 Fe1 1.7947(3) 2_765 ?
O6 C46 1.196(6) . ?
O7 C37 1.196(4) . ?
O8 C37 1.334(4) . ?
O8 C38 1.445(4) . ?
N1 C27 1.479(3) . ?
N1 C1 1.488(3) . ?
N1 C15 1.495(3) . ?
N2 C2 1.320(3) . ?
N2 C14 1.389(3) . ?
N3 C16 1.357(3) . ?
N3 C17 1.387(3) . ?
N3 C23 1.463(3) . ?
N4 C16 1.315(3) . ?
N4 C22 1.403(3) . ?
N5 C28 1.317(3) . ?
N5 C29 1.391(3) . ?
N6 C28 1.352(3) . ?
N6 C30 1.390(3) . ?
N6 C35 1.464(3) . ?
N7 C2 1.355(3) . ?
N7 C9 1.391(4) . ?
N7 C3 1.465(4) . ?
N8 C46 1.304(6) . ?
N8 C43 1.426(6) . ?
N8 C44 1.440(6) . ?
C1 C2 1.499(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.510(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.509(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.497(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.473(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.394(4) . ?
C9 C14 1.401(4) . ?
C10 C11 1.370(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.410(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C15 C16 1.486(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.387(4) . ?
C17 C22 1.402(4) . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9300 . ?
C23 C24 1.517(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.433(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.505(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 C28 1.496(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 C34 1.389(4) . ?
C29 C30 1.401(4) . ?
C30 C31 1.386(4) . ?
C31 C32 1.373(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C45 1.509(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.486(4) . ?
C36 C45 1.520(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 C39 1.445(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.421(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46 0.9300 . ?

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
O5 Fe1 N2 90.78(6) . . ?
O5 Fe1 N5 90.92(6) . . ?
N2 Fe1 N5 150.67(8) . . ?
O5 Fe1 N4 168.78(6) . . ?
N2 Fe1 N4 85.03(8) . . ?
N5 Fe1 N4 87.72(8) . . ?
O5 Fe1 Cl2 99.35(2) . . ?
N2 Fe1 Cl2 105.11(6) . . ?
N5 Fe1 Cl2 103.49(6) . . ?
N4 Fe1 Cl2 91.79(6) . . ?
O5 Fe1 N1 92.64(5) . . ?
N2 Fe1 N1 75.49(8) . . ?
N5 Fe1 N1 75.18(7) . . ?
N4 Fe1 N1 76.25(7) . . ?
Cl2 Fe1 N1 167.97(6) . . ?
C6 O1 C7 118.3(3) . . ?
C26 O4 C40 117.9(4) . . ?
Fe1 O5 Fe1 180.0 2_765 . ?
C37 O8 C38 117.0(3) . . ?
C27 N1 C1 111.39(19) . . ?
C27 N1 C15 109.9(2) . . ?
C1 N1 C15 111.4(2) . . ?
C27 N1 Fe1 105.53(15) . . ?
C1 N1 Fe1 106.31(14) . . ?
C15 N1 Fe1 112.12(15) . . ?
C2 N2 C14 105.9(2) . . ?
C2 N2 Fe1 115.28(16) . . ?
C14 N2 Fe1 137.60(18) . . ?
C16 N3 C17 106.4(2) . . ?
C16 N3 C23 127.3(2) . . ?
C17 N3 C23 126.3(2) . . ?
C16 N4 C22 105.3(2) . . ?
C16 N4 Fe1 115.31(16) . . ?
C22 N4 Fe1 139.32(17) . . ?
C28 N5 C29 106.1(2) . . ?
C28 N5 Fe1 114.92(16) . . ?
C29 N5 Fe1 138.61(17) . . ?
C28 N6 C30 106.6(2) . . ?
C28 N6 C35 127.8(2) . . ?
C30 N6 C35 125.5(2) . . ?
C2 N7 C9 106.4(2) . . ?
C2 N7 C3 127.5(2) . . ?
C9 N7 C3 126.0(2) . . ?
C46 N8 C43 119.3(4) . . ?
C46 N8 C44 121.9(5) . . ?
C43 N8 C44 118.7(4) . . ?
N1 C1 C2 108.6(2) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 N7 113.0(2) . . ?
N2 C2 C1 121.7(2) . . ?
N7 C2 C1 125.1(2) . . ?
N7 C3 C4 113.7(3) . . ?
N7 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N7 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 116.0(3) . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C4 114.9(3) . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
O2 C6 O1 123.2(3) . . ?
O2 C6 C5 125.2(3) . . ?
O1 C6 C5 111.6(3) . . ?
O1 C7 C8 107.8(4) . . ?
O1 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C9 C10 131.6(3) . . ?
N7 C9 C14 106.1(2) . . ?
C10 C9 C14 122.3(3) . . ?
C11 C10 C9 116.4(3) . . ?
C11 C10 H10 121.8 . . ?
C9 C10 H10 121.8 . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C13 C14 N2 130.9(3) . . ?
C13 C14 C9 120.5(3) . . ?
N2 C14 C9 108.6(2) . . ?
C16 C15 N1 111.5(2) . . ?
C16 C15 H15A 109.3 . . ?
N1 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
N1 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N4 C16 N3 113.5(2) . . ?
N4 C16 C15 124.6(2) . . ?
N3 C16 C15 121.9(2) . . ?
N3 C17 C18 131.4(3) . . ?
N3 C17 C22 106.2(2) . . ?
C18 C17 C22 122.4(3) . . ?
C19 C18 C17 116.6(3) . . ?
C19 C18 H18 121.7 . . ?
C17 C18 H18 121.7 . . ?
C18 C19 C20 121.8(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 117.7(3) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 H21 121.2 . . ?
C21 C22 N4 131.5(2) . . ?
C21 C22 C17 120.0(2) . . ?
N4 C22 C17 108.6(2) . . ?
N3 C23 C24 115.1(3) . . ?
N3 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
N3 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 H24A 107.7 . . ?
C23 C24 H24A 107.7 . . ?
C25 C24 H24B 107.7 . . ?
C23 C24 H24B 107.7 . . ?
H24A C24 H24B 107.1 . . ?
C24 C25 C26 116.0(4) . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
O3 C26 O4 123.9(4) . . ?
O3 C26 C25 125.5(5) . . ?
O4 C26 C25 110.5(4) . . ?
N1 C27 C28 108.1(2) . . ?
N1 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
N1 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
N5 C28 N6 112.8(2) . . ?
N5 C28 C27 121.1(2) . . ?
N6 C28 C27 126.0(2) . . ?
C34 C29 N5 131.3(3) . . ?
C34 C29 C30 120.4(2) . . ?
N5 C29 C30 108.3(2) . . ?
C31 C30 N6 131.8(3) . . ?
C31 C30 C29 122.2(3) . . ?
N6 C30 C29 106.1(2) . . ?
C32 C31 C30 117.0(3) . . ?
C32 C31 H31 121.5 . . ?
C30 C31 H31 121.5 . . ?
C31 C32 C33 121.3(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C29 117.3(3) . . ?
C33 C34 H34 121.4 . . ?
C29 C34 H34 121.4 . . ?
N6 C35 C45 112.7(2) . . ?
N6 C35 H35A 109.1 . . ?
C45 C35 H35A 109.1 . . ?
N6 C35 H35B 109.1 . . ?
C45 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C45 114.5(3) . . ?
C37 C36 H36A 108.6 . . ?
C45 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C45 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
O7 C37 O8 123.0(3) . . ?
O7 C37 C36 125.7(3) . . ?
O8 C37 C36 111.2(3) . . ?
C39 C38 O8 107.7(4) . . ?
C39 C38 H38A 110.2 . . ?
O8 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
O8 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 O4 108.7(5) . . ?
C41 C40 H40A 109.9 . . ?
O4 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
O4 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35 C45 C36 111.5(3) . . ?
C35 C45 H45A 109.3 . . ?
C36 C45 H45A 109.3 . . ?
C35 C45 H45B 109.3 . . ?
C36 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
O6 C46 N8 128.6(5) . . ?
O6 C46 H46 115.7 . . ?
N8 C46 H46 115.7 . . ?

_refine_diff_density_max         0.944
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.159

