# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cwmwm18
_database_code_depnum_ccdc_archive 'CCDC 2320558'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;

_vrf_PLAT301_cwmwm18             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 16% 
         _G Main Residue Disorder ..............(Resd  2  ) .. 3% 
RESPONSE: Phenyl ring C99-C104 is modeled as disordered over two
positions (0.62(2):0.38(2)). Methyl group C72 is modeled as
disordered over two positions (0.51(4):0.49(4)).
;

_vrf_PLAT606_cwmwm18             
;
PROBLEM: _G Solvent Accessible VOID(S) in Structure! 
RESPONSE: Reflection contributions from a highly disordered solvent
network were fixed and added to the calculated structure factors
using the SQUEEZE routine of program Platon (Spek, 2015), which
determined there to be four sites of 216 electrons in 737 \%A^3^
(for a total of 882 electrons in 3011 \%A^3^) treated this way.
Because the exact identity and amount of solvent were unknown, no
solvent was included in the atom list or molecular formula. Thus
all calculated quantities thaht derive from the molecular formula
(e.g., F(000), density, molecular weight, etc.) are known to be
inaccurate.
;

_vrf_PLAT860_cwmwm18             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 99 
RESPONSE: Analogous bond lengths and angles between the two
positions of the disordered phenyl ring were restrained to be
similar. The N-C bond lengths for the two positions of the
disordered methyl group were restrained to be similar.
Anisotropic displacement parameters for proximal atoms were
restrained to be similar.
;

_vrf_PLAT869_cwmwm18             
;
PROBLEM: _G ALERTS Related to the Use of SQUEEZE  Suppressed! 
RESPONSE: Reflection contributions from a highly disordered solvent
network were fixed and added to the calculated structure factors
using the SQUEEZE routine of program Platon (Spek, 2015), which
determined there to be four sites of 216 electrons in 737 \%A^3^
(for a total of 882 electrons in 3011 \%A^3^) treated this way.
Because the exact identity and amount of solvent were unknown, no
solvent was included in the atom list or molecular formula. Thus
all calculated quantities thaht derive from the molecular formula
(e.g., F(000), density, molecular weight, etc.) are known to be
inaccurate.
;

_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            FeBAME
_chemical_name_systematic        
'Iron (III) N,N?- bis(4-antipyrlmethylidene)ethylenediamine dichloride'
_chemical_formula_moiety         'C26 H28 Cl2 Fe N6 O2, Cl'
_chemical_formula_sum            'C26 H28 Cl3 Fe N6 O2'
_chemical_formula_weight         618.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.0494(2)
_cell_length_b                   26.5169(2)
_cell_length_c                   28.1081(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13452.9(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    50494
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.6990
_cell_measurement_theta_min      3.3470
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.324
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            136133
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.549
_diffrn_reflns_theta_min         3.353
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -67.00   0.50    3.87    --  -47.05-135.00-128.00  104
  2  ω     72.00 120.00   0.50    3.87    --   47.05 160.00   9.00   96
  3  ω    -14.00  28.00   0.50    3.87    --  -47.05  19.00-120.00   84
  4  ω    -14.00  28.00   0.50    3.87    --  -47.05  19.00 150.00   84
  5  ω    -14.00  28.00   0.50    3.87    --  -47.05  19.00 120.00   84
  6  ω    -14.00  28.00   0.50    3.87    --  -47.05  19.00-150.00   84
  7  ω    -62.00  25.00   0.50    3.87    --  -47.05  57.00-180.00  174
  8  ω     24.00 116.00   0.50    3.87    --   47.05  77.00 120.00  184
  9  ω   -166.00 -76.00   0.50   15.49    --  -91.75 -11.00 -92.00  180
 10  ω    -93.00 -19.00   0.50   15.49    --  -91.75 135.00 117.00  148
 11  ω    -47.00 -20.00   0.50   15.49    --  -91.75  45.00  60.00   54
 12  ω     89.00 178.00   0.50   15.49    --  113.25 135.00 117.00  178
 13  ω     45.00 109.00   0.50   15.49    --  113.25-117.00 131.00  128
 14  ω     97.00 178.00   0.50   15.49    --  113.25  61.00-180.00  162
 15  ω     42.00  76.00   0.50   15.49    --  113.25 -61.00-120.00   68
 16  ω     42.00  76.00   0.50   15.49    --  113.25 -61.00-150.00   68
 17  ω     44.00 111.00   0.50   15.49    --  113.25-125.00 120.00  134
 18  ω     44.00 111.00   0.50   15.49    --  113.25-125.00 -90.00  134
 19  ω     42.00  76.00   0.50   15.49    --  113.25 -61.00   0.00   68
 20  ω     42.00 106.00   0.50   15.49    --  113.25 -94.00 150.00  128
 21  ω    100.00 178.00   0.50   15.49    --  113.25  15.00  60.00  156
 22  ω    101.00 178.00   0.50   15.49    --  113.25  30.00-120.00  154
 23  ω     42.00 106.00   0.50   15.49    --  113.25 -94.00  30.00  128
 24  ω     44.00 111.00   0.50   15.49    --  113.25-125.00-180.00  134
 25  ω     42.00  76.00   0.50   15.49    --  113.25 -61.00 -90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0841018000
_diffrn_orient_matrix_UB_12      -0.0082975000
_diffrn_orient_matrix_UB_13      0.0051406000
_diffrn_orient_matrix_UB_21      0.0079608000
_diffrn_orient_matrix_UB_22      0.0007576000
_diffrn_orient_matrix_UB_23      0.0545561000
_diffrn_orient_matrix_UB_31      -0.0122165000
_diffrn_orient_matrix_UB_32      0.0575051000
_diffrn_orient_matrix_UB_33      0.0000600000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                25201
_reflns_number_total             28760
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.052(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1452
_refine_ls_number_reflns         28760
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+13.5146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          
;Reflection contributions from a highly disordered solvent network
were fixed and added to the calculated structure factors using
the SQUEEZE routine of program Platon (Spek, 2015), which
determined there to be four sites of 216 electrons in 737 Å³
(for a total of 882 electrons in 3011 Å³) treated this way.
Because the exact identity and amount of solvent were unknown, no
solvent was included in the atom list or molecular formula. Thus
all calculated quantities thaht derive from the molecular formula
(e.g., F(000), density, molecular weight, etc.) are known to be
inaccurate.

Phenyl ring C99-C104 is modeled as disordered over two
positions (0.62(2):0.38(2)). Methyl group C72 is modeled as
disordered over two positions (0.51(4):0.49(4)). Analogous bond
lengths and angles between the two positions of the disordered
phenyl ring were restrained to be similar. The N-C bond lengths
for the two positions of the disordered methyl group were
restrained to be similar. Anisotropic displacement parameters
for proximal atoms were restrained to be similar.,SQUEEZE
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.948(4)
 0.052(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N17-C72 \\sim N17-C72'
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
5. Same fragment restrains
{C100, C101, C102, C103, C104, C99} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C00', C01', C02', C03', C04', C99'}
{C99, C104, C103, C102, C101, C100} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C99, C100, C101, C102, C103, C104}
6. Others
 Sof(C00')=Sof(H00')=Sof(C01')=Sof(H01')=Sof(C02')=Sof(H02')=Sof(C03')=
 Sof(H03')=Sof(C04')=Sof(H04')=Sof(C99')=1-FVAR(1)
 Sof(C99)=Sof(C100)=Sof(H100)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=
 Sof(C103)=Sof(H103)=Sof(C104)=Sof(H104)=FVAR(1)
 Sof(C72')=Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(2)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C53(H53A,H53B), C54(H54A,H54B), C27(H27A,H27B),
 C28(H28A,H28B), C79(H79A,H79B), C80(H80A,H80B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C55(H55), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67), C74(H74), C75(H75), C76(H76), C77(H77),
 C78(H78), C29(H29), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C00'(H00'), C01'(H01'),
 C02'(H02'), C03'(H03'), C04'(H04'), C81(H81), C88(H88), C89(H89), C90(H90),
 C91(H91), C92(H92), C93(H93), C100(H100), C101(H101), C102(H102), C103(H103),
 C104(H104)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C71(H71A,H71B,H71C), C72(H72A,H72B,
 H72C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C97(H97A,H97B,H97C),
 C98(H98A,H98B,H98C), C72'(H72D,H72E,H72F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.50977(4) 0.36922(2) 0.53900(3) 0.03159(16) Uani 1 1 d . . . . .
Cl1 Cl 0.40212(7) 0.37942(4) 0.58571(5) 0.0429(3) Uani 1 1 d . . . . .
Cl2 Cl 0.61500(7) 0.35160(4) 0.49370(5) 0.0413(3) Uani 1 1 d . . . . .
O1 O 0.44152(19) 0.34724(12) 0.48616(12) 0.0342(7) Uani 1 1 d . . . . .
O2 O 0.5266(2) 0.30447(11) 0.57597(13) 0.0370(8) Uani 1 1 d . . . . .
N1 N 0.5074(2) 0.44392(14) 0.51112(15) 0.0347(9) Uani 1 1 d . . . . .
N2 N 0.5736(2) 0.41082(14) 0.58900(15) 0.0357(9) Uani 1 1 d . . . . .
N3 N 0.3049(3) 0.40714(15) 0.42155(16) 0.0386(10) Uani 1 1 d . . . . .
N4 N 0.3386(2) 0.36440(14) 0.44081(15) 0.0346(9) Uani 1 1 d . . . . .
N5 N 0.6341(3) 0.26757(15) 0.67066(16) 0.0397(10) Uani 1 1 d . . . . .
N6 N 0.5848(3) 0.25812(15) 0.63378(16) 0.0381(9) Uani 1 1 d . . . . .
C1 C 0.5660(3) 0.47564(18) 0.5301(2) 0.0438(13) Uani 1 1 d . . . . .
H1A H 0.554403 0.511620 0.524283 0.053 Uiso 1 1 calc R U . . .
H1B H 0.613614 0.467622 0.514358 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5712(3) 0.46568(17) 0.58232(19) 0.0396(12) Uani 1 1 d . . . . .
H2A H 0.616581 0.481383 0.595471 0.048 Uiso 1 1 calc R U . . .
H2B H 0.527747 0.480085 0.598946 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4598(3) 0.46287(16) 0.48254(16) 0.0313(10) Uani 1 1 d . . . . .
H3 H 0.462426 0.497670 0.474666 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4026(3) 0.43221(17) 0.46225(17) 0.0332(10) Uani 1 1 d . . . . .
C5 C 0.3986(3) 0.37937(17) 0.46574(17) 0.0326(9) Uani 1 1 d . . . . .
C6 C 0.3438(3) 0.44775(17) 0.43438(18) 0.0353(10) Uani 1 1 d . . . . .
C7 C 0.3239(3) 0.50015(19) 0.4195(2) 0.0468(13) Uani 1 1 d . . . . .
H7A H 0.275022 0.508851 0.432231 0.070 Uiso 1 1 calc R U . . .
H7B H 0.322867 0.502124 0.384719 0.070 Uiso 1 1 calc R U . . .
H7C H 0.360908 0.523837 0.431892 0.070 Uiso 1 1 calc R U . . .
C8 C 0.2370(3) 0.4038(2) 0.3931(2) 0.0497(14) Uani 1 1 d . . . . .
H8A H 0.240252 0.374780 0.371575 0.075 Uiso 1 1 calc R U . . .
H8B H 0.231041 0.434731 0.374374 0.075 Uiso 1 1 calc R U . . .
H8C H 0.194236 0.399644 0.414215 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3086(3) 0.31458(18) 0.43616(19) 0.0362(11) Uani 1 1 d . . . . .
C10 C 0.2455(3) 0.3017(2) 0.4604(2) 0.0461(13) Uani 1 1 d . . . . .
H10 H 0.219797 0.326070 0.478934 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2199(4) 0.2526(2) 0.4575(2) 0.0552(16) Uani 1 1 d . . . . .
H11 H 0.175815 0.243255 0.473684 0.066 Uiso 1 1 calc R U . . .
C12 C 0.2579(4) 0.2173(2) 0.4314(3) 0.0557(16) Uani 1 1 d . . . . .
H12 H 0.240551 0.183532 0.430258 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3213(4) 0.2307(2) 0.4066(3) 0.0577(17) Uani 1 1 d . . . . .
H13 H 0.347308 0.206311 0.388334 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3464(3) 0.2799(2) 0.4089(2) 0.0483(14) Uani 1 1 d . . . . .
H14 H 0.389450 0.289692 0.391725 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6122(3) 0.39244(17) 0.62278(18) 0.0352(10) Uani 1 1 d . . . . .
H15 H 0.640022 0.414702 0.642313 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6151(3) 0.33945(17) 0.63235(18) 0.0354(10) Uani 1 1 d . . . . .
C17 C 0.5713(3) 0.30197(17) 0.61073(17) 0.0325(10) Uani 1 1 d . . . . .
C18 C 0.6535(3) 0.31571(19) 0.6698(2) 0.0420(12) Uani 1 1 d . . . . .
C19 C 0.7093(4) 0.3367(2) 0.7025(3) 0.065(2) Uani 1 1 d . . . . .
H19A H 0.758995 0.327684 0.691252 0.097 Uiso 1 1 calc R U . . .
H19B H 0.701644 0.322836 0.734430 0.097 Uiso 1 1 calc R U . . .
H19C H 0.704470 0.373469 0.703501 0.097 Uiso 1 1 calc R U . . .
C20 C 0.6604(4) 0.2268(2) 0.7009(2) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.618318 0.211401 0.717495 0.095 Uiso 1 1 calc R U . . .
H20B H 0.695536 0.240159 0.724344 0.095 Uiso 1 1 calc R U . . .
H20C H 0.685170 0.201234 0.681346 0.095 Uiso 1 1 calc R U . . .
C21 C 0.5413(3) 0.21264(17) 0.63312(19) 0.0371(11) Uani 1 1 d . . . . .
C22 C 0.4841(4) 0.2082(2) 0.6652(3) 0.0574(16) Uani 1 1 d . . . . .
H22 H 0.473199 0.234769 0.686749 0.069 Uiso 1 1 calc R U . . .
C23 C 0.4423(4) 0.1638(3) 0.6654(3) 0.075(2) Uani 1 1 d . . . . .
H23 H 0.402757 0.159702 0.687352 0.090 Uiso 1 1 calc R U . . .
C24 C 0.4591(4) 0.1261(2) 0.6335(3) 0.066(2) Uani 1 1 d . . . . .
H24 H 0.430971 0.095848 0.633590 0.079 Uiso 1 1 calc R U . . .
C25 C 0.5152(4) 0.1318(2) 0.6020(3) 0.0612(19) Uani 1 1 d . . . . .
H25 H 0.525824 0.105281 0.580320 0.073 Uiso 1 1 calc R U . . .
C26 C 0.5574(3) 0.17550(19) 0.6009(2) 0.0438(12) Uani 1 1 d . . . . .
H26 H 0.596297 0.179535 0.578419 0.053 Uiso 1 1 calc R U . . .
Fe3 Fe 0.51893(5) 0.62800(3) 0.44461(3) 0.03863(18) Uani 1 1 d . . . . .
Cl5 Cl 0.58870(8) 0.61662(5) 0.51469(5) 0.0483(3) Uani 1 1 d . . . . .
Cl6 Cl 0.45512(9) 0.63839(6) 0.37337(6) 0.0599(4) Uani 1 1 d . . . . .
O5 O 0.4268(2) 0.61106(13) 0.48067(15) 0.0463(9) Uani 1 1 d . . . . .
O6 O 0.5488(2) 0.55929(12) 0.42227(13) 0.0415(8) Uani 1 1 d . . . . .
N13 N 0.5033(3) 0.70583(14) 0.46051(17) 0.0411(10) Uani 1 1 d . . . . .
N14 N 0.6139(2) 0.66152(15) 0.41354(16) 0.0371(9) Uani 1 1 d . . . . .
N15 N 0.3087(2) 0.66990(14) 0.55838(15) 0.0343(9) Uani 1 1 d . . . . .
N16 N 0.3328(2) 0.62838(15) 0.53290(16) 0.0376(9) Uani 1 1 d . . . . .
N17 N 0.6650(3) 0.51555(19) 0.3343(2) 0.0596(15) Uani 1 1 d D . . . .
N18 N 0.6089(3) 0.50903(17) 0.3685(2) 0.0530(13) Uani 1 1 d . . . . .
C53 C 0.5502(3) 0.73911(19) 0.4311(2) 0.0498(14) Uani 1 1 d . . . . .
H53A H 0.555381 0.772538 0.446466 0.060 Uiso 1 1 calc R U . . .
H53B H 0.527714 0.743855 0.399337 0.060 Uiso 1 1 calc R U . . .
C54 C 0.6255(3) 0.71396(18) 0.4265(2) 0.0423(12) Uani 1 1 d . . . . .
H54A H 0.655265 0.731180 0.401822 0.051 Uiso 1 1 calc R U . . .
H54B H 0.652551 0.716053 0.457116 0.051 Uiso 1 1 calc R U . . .
C55 C 0.4574(3) 0.72479(17) 0.48981(19) 0.0379(11) Uani 1 1 d . . . . .
H55 H 0.458656 0.760102 0.495460 0.045 Uiso 1 1 calc R U . . .
C56 C 0.4033(3) 0.69458(17) 0.51479(19) 0.0359(11) Uani 1 1 d . . . . .
C57 C 0.3926(3) 0.64218(18) 0.5069(2) 0.0389(11) Uani 1 1 d . . . . .
C58 C 0.3501(3) 0.71008(17) 0.54675(18) 0.0338(10) Uani 1 1 d . . . . .
C59 C 0.3354(3) 0.76104(19) 0.5668(2) 0.0419(12) Uani 1 1 d . . . . .
H59A H 0.381920 0.780070 0.568414 0.063 Uiso 1 1 calc R U . . .
H59B H 0.314551 0.757668 0.598803 0.063 Uiso 1 1 calc R U . . .
H59C H 0.300220 0.778938 0.546322 0.063 Uiso 1 1 calc R U . . .
C60 C 0.2458(3) 0.66555(18) 0.5907(2) 0.0399(11) Uani 1 1 d . . . . .
H60A H 0.199904 0.662947 0.572268 0.060 Uiso 1 1 calc R U . . .
H60B H 0.243607 0.695447 0.611178 0.060 Uiso 1 1 calc R U . . .
H60C H 0.251675 0.635351 0.610459 0.060 Uiso 1 1 calc R U . . .
C61 C 0.3079(3) 0.57769(17) 0.54049(19) 0.0340(10) Uani 1 1 d . . . . .
C62 C 0.3558(3) 0.54459(19) 0.5626(2) 0.0428(12) Uani 1 1 d . . . . .
H62 H 0.402422 0.555810 0.574241 0.051 Uiso 1 1 calc R U . . .
C63 C 0.3347(4) 0.4950(2) 0.5675(2) 0.0522(15) Uani 1 1 d . . . . .
H63 H 0.367476 0.471604 0.582092 0.063 Uiso 1 1 calc R U . . .
C64 C 0.2669(4) 0.4790(2) 0.5516(2) 0.0509(15) Uani 1 1 d . . . . .
H64 H 0.253242 0.444541 0.554696 0.061 Uiso 1 1 calc R U . . .
C65 C 0.2184(3) 0.5129(2) 0.5309(2) 0.0489(14) Uani 1 1 d . . . . .
H65 H 0.170914 0.501948 0.520663 0.059 Uiso 1 1 calc R U . . .
C66 C 0.2393(3) 0.56335(19) 0.5250(2) 0.0433(12) Uani 1 1 d . . . . .
H66 H 0.206641 0.586985 0.510691 0.052 Uiso 1 1 calc R U . . .
C67 C 0.6584(3) 0.64005(19) 0.38426(19) 0.0382(11) Uani 1 1 d . . . . .
H67 H 0.697831 0.659101 0.370860 0.046 Uiso 1 1 calc R U . . .
C68 C 0.6504(3) 0.58886(19) 0.3714(2) 0.0405(12) Uani 1 1 d . . . . .
C69 C 0.5982(3) 0.55402(18) 0.39017(19) 0.0381(11) Uani 1 1 d . . . . .
C70 C 0.6908(3) 0.5629(2) 0.3364(2) 0.0480(14) Uani 1 1 d . . . . .
C71 C 0.7539(4) 0.5809(2) 0.3069(3) 0.0623(18) Uani 1 1 d . . . . .
H71A H 0.759948 0.617352 0.311133 0.093 Uiso 1 1 calc R U . . .
H71B H 0.744020 0.573590 0.273285 0.093 Uiso 1 1 calc R U . . .
H71C H 0.799420 0.563638 0.316734 0.093 Uiso 1 1 calc R U . . .
C72 C 0.6762(17) 0.4779(8) 0.2958(10) 0.066(7) Uani 0.49(4) 1 d D U P A 1
H72A H 0.664863 0.444102 0.307850 0.099 Uiso 0.49(4) 1 calc R U P A 1
H72B H 0.727766 0.479047 0.284977 0.099 Uiso 0.49(4) 1 calc R U P A 1
H72C H 0.643213 0.485731 0.269042 0.099 Uiso 0.49(4) 1 calc R U P A 1
C73 C 0.5558(4) 0.46908(19) 0.3633(2) 0.0453(13) Uani 1 1 d . . . . .
C74 C 0.5709(4) 0.4231(2) 0.3842(2) 0.0490(14) Uani 1 1 d . . . . .
H74 H 0.613738 0.418434 0.403351 0.059 Uiso 1 1 calc R U . . .
C75 C 0.5213(5) 0.3837(2) 0.3761(2) 0.065(2) Uani 1 1 d . . . . .
H75 H 0.530079 0.351400 0.389703 0.078 Uiso 1 1 calc R U . . .
C76 C 0.4588(5) 0.3917(3) 0.3481(2) 0.066(2) Uani 1 1 d . . . . .
H76 H 0.426404 0.364423 0.341343 0.080 Uiso 1 1 calc R U . . .
C77 C 0.4433(5) 0.4390(3) 0.3300(2) 0.067(2) Uani 1 1 d . . . . .
H77 H 0.398726 0.444834 0.312941 0.081 Uiso 1 1 calc R U . . .
C78 C 0.4936(4) 0.4778(3) 0.3371(2) 0.0561(16) Uani 1 1 d . . . . .
H78 H 0.484735 0.510200 0.323756 0.067 Uiso 1 1 calc R U . . .
Fe2 Fe 0.48618(5) 0.87693(3) 0.55138(3) 0.04026(19) Uani 1 1 d . . . . .
Cl3 Cl 0.58585(8) 0.85546(5) 0.49911(5) 0.0492(3) Uani 1 1 d . . . . .
Cl4 Cl 0.38973(11) 0.89234(7) 0.60341(7) 0.0680(5) Uani 1 1 d . . . . .
O3 O 0.5043(2) 0.81161(13) 0.58558(14) 0.0462(9) Uani 1 1 d . . . . .
O4 O 0.4154(2) 0.85337(13) 0.50087(14) 0.0433(8) Uani 1 1 d . . . . .
N7 N 0.5660(3) 0.91528(16) 0.59303(17) 0.0450(11) Uani 1 1 d . . . . .
N8 N 0.4818(3) 0.95120(15) 0.52391(17) 0.0445(11) Uani 1 1 d . . . . .
N9 N 0.6152(3) 0.77248(16) 0.67792(16) 0.0409(10) Uani 1 1 d . . . . .
N10 N 0.5621(3) 0.76414(15) 0.64251(15) 0.0382(9) Uani 1 1 d . . . . .
N11 N 0.3441(3) 0.90138(17) 0.39655(19) 0.0495(12) Uani 1 1 d . . . . .
N12 N 0.3545(3) 0.86305(16) 0.42956(19) 0.0471(11) Uani 1 1 d . . . . .
C27 C 0.5817(4) 0.9672(2) 0.5789(3) 0.0638(19) Uani 1 1 d . . . . .
H27A H 0.623439 0.967982 0.556100 0.077 Uiso 1 1 calc R U . . .
H27B H 0.595608 0.987442 0.607162 0.077 Uiso 1 1 calc R U . . .
C28 C 0.5133(5) 0.9888(2) 0.5563(3) 0.0651(19) Uani 1 1 d . . . . .
H28A H 0.476665 0.997645 0.581091 0.078 Uiso 1 1 calc R U . . .
H28B H 0.526013 1.019764 0.538420 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6056(3) 0.8960(2) 0.6262(2) 0.0456(13) Uani 1 1 d . . . . .
H29 H 0.640199 0.916861 0.642277 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5996(3) 0.84419(18) 0.63985(19) 0.0392(11) Uani 1 1 d . . . . .
C31 C 0.5506(3) 0.80821(18) 0.61910(18) 0.0371(11) Uani 1 1 d . . . . .
C32 C 0.6385(4) 0.8192(2) 0.6754(2) 0.0480(13) Uani 1 1 d . . . . .
C33 C 0.6968(4) 0.8398(2) 0.7074(2) 0.0637(19) Uani 1 1 d . . . . .
H33A H 0.743112 0.821181 0.702522 0.096 Uiso 1 1 calc R U . . .
H33B H 0.680990 0.836220 0.740588 0.096 Uiso 1 1 calc R U . . .
H33C H 0.704737 0.875530 0.700168 0.096 Uiso 1 1 calc R U . . .
C34 C 0.6400(5) 0.7300(3) 0.7068(3) 0.078(2) Uani 1 1 d . . . . .
H34A H 0.667278 0.706135 0.686791 0.117 Uiso 1 1 calc R U . . .
H34B H 0.596981 0.713142 0.720852 0.117 Uiso 1 1 calc R U . . .
H34C H 0.672541 0.742326 0.732228 0.117 Uiso 1 1 calc R U . . .
C35 C 0.5144(3) 0.72057(18) 0.64384(18) 0.0372(11) Uani 1 1 d . . . . .
C36 C 0.5353(3) 0.67828(19) 0.6195(2) 0.0430(12) Uani 1 1 d . . . . .
H36 H 0.579962 0.677745 0.601674 0.052 Uiso 1 1 calc R U . . .
C37 C 0.4895(3) 0.6359(2) 0.6214(2) 0.0472(13) Uani 1 1 d . . . . .
H37 H 0.502474 0.606458 0.603959 0.057 Uiso 1 1 calc R U . . .
C38 C 0.4259(3) 0.63636(19) 0.6483(2) 0.0425(12) Uani 1 1 d . . . . .
H38 H 0.396837 0.606611 0.650994 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4038(4) 0.6800(2) 0.6716(2) 0.0543(15) Uani 1 1 d . . . . .
H39 H 0.358713 0.680780 0.689062 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4483(3) 0.7223(2) 0.6690(2) 0.0494(14) Uani 1 1 d . . . . .
H40 H 0.433627 0.752627 0.684420 0.059 Uiso 1 1 calc R U . . .
C41 C 0.4543(3) 0.96547(18) 0.4848(2) 0.0446(13) Uani 1 1 d . . . . .
H41 H 0.459799 0.999651 0.475341 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4152(3) 0.93159(18) 0.4547(2) 0.0409(12) Uani 1 1 d . . . . .
C43 C 0.3977(3) 0.88087(19) 0.4655(2) 0.0397(11) Uani 1 1 d . . . . .
C44 C 0.3814(3) 0.9424(2) 0.4114(2) 0.0471(13) Uani 1 1 d . . . . .
C45 C 0.3859(4) 0.9890(2) 0.3812(3) 0.0556(16) Uani 1 1 d . . . . .
H45A H 0.404014 1.017203 0.400441 0.083 Uiso 1 1 calc R U . . .
H45B H 0.336611 0.997071 0.368699 0.083 Uiso 1 1 calc R U . . .
H45C H 0.420024 0.983060 0.354633 0.083 Uiso 1 1 calc R U . . .
C46 C 0.3034(5) 0.8932(3) 0.3526(3) 0.077(2) Uani 1 1 d . . . . .
H46A H 0.326177 0.865395 0.334869 0.116 Uiso 1 1 calc R U . . .
H46B H 0.304734 0.923932 0.333325 0.116 Uiso 1 1 calc R U . . .
H46C H 0.251860 0.884640 0.360060 0.116 Uiso 1 1 calc R U . . .
C47 C 0.3150(3) 0.81618(18) 0.4280(2) 0.0387(11) Uani 1 1 d . . . . .
C48 C 0.3476(4) 0.7751(2) 0.4070(3) 0.0582(17) Uani 1 1 d . . . . .
H48 H 0.394821 0.777942 0.392313 0.070 Uiso 1 1 calc R U . . .
C49 C 0.3103(4) 0.7290(2) 0.4078(3) 0.074(2) Uani 1 1 d . . . . .
H49 H 0.332694 0.699848 0.394399 0.089 Uiso 1 1 calc R U . . .
C50 C 0.2415(4) 0.7260(3) 0.4277(3) 0.070(2) Uani 1 1 d . . . . .
H50 H 0.216220 0.694552 0.428293 0.084 Uiso 1 1 calc R U . . .
C51 C 0.2084(4) 0.7681(3) 0.4470(3) 0.0670(19) Uani 1 1 d . . . . .
H51 H 0.160036 0.765985 0.460288 0.080 Uiso 1 1 calc R U . . .
C52 C 0.2459(3) 0.8134(3) 0.4470(2) 0.0547(15) Uani 1 1 d . . . . .
H52 H 0.223474 0.842617 0.460252 0.066 Uiso 1 1 calc R U . . .
Fe4 Fe 0.03108(5) 0.38012(3) 0.57097(3) 0.03581(17) Uani 1 1 d . . . . .
Cl7 Cl -0.04111(13) 0.36323(7) 0.63704(7) 0.0802(6) Uani 1 1 d . . . . .
Cl8 Cl 0.10983(11) 0.39790(5) 0.50476(7) 0.0644(5) Uani 1 1 d . . . . .
O7 O 0.0572(2) 0.44732(12) 0.59980(15) 0.0443(9) Uani 1 1 d . . . . .
O8 O -0.0555(2) 0.40021(13) 0.53136(15) 0.0469(9) Uani 1 1 d . . . . .
N19 N 0.1233(3) 0.34452(17) 0.6025(2) 0.0579(15) Uani 1 1 d . . . . .
N20 N 0.0190(3) 0.30384(14) 0.54869(16) 0.0390(10) Uani 1 1 d . . . . .
N21 N 0.2010(2) 0.49287(15) 0.66834(16) 0.0361(9) Uani 1 1 d . . . . .
N22 N 0.1356(2) 0.49864(14) 0.64224(15) 0.0341(9) Uani 1 1 d . . . . .
N23 N -0.1714(2) 0.34511(15) 0.44933(16) 0.0372(9) Uani 1 1 d . . . . .
N24 N -0.1461(2) 0.38597(14) 0.47541(16) 0.0371(9) Uani 1 1 d . . . . .
C00' C -0.2095(17) 0.4409(9) 0.5310(8) 0.037(4) Uani 0.376(19) 1 d D U P B 2
H00' H -0.203762 0.416472 0.555373 0.044 Uiso 0.376(19) 1 calc R U P B 2
C01' C -0.2487(12) 0.4859(7) 0.5389(9) 0.048(5) Uani 0.376(19) 1 d D U P B 2
H01' H -0.269581 0.492390 0.569287 0.058 Uiso 0.376(19) 1 calc R U P B 2
C02' C -0.2571(13) 0.5214(8) 0.5022(10) 0.056(5) Uani 0.376(19) 1 d D U P B 2
H02' H -0.283620 0.551712 0.508134 0.067 Uiso 0.376(19) 1 calc R U P B 2
C03' C -0.2275(14) 0.5128(8) 0.4578(10) 0.055(5) Uani 0.376(19) 1 d D U P B 2
H03' H -0.233742 0.536816 0.433057 0.065 Uiso 0.376(19) 1 calc R U P B 2
C04' C -0.1878(15) 0.4679(8) 0.4496(7) 0.037(4) Uani 0.376(19) 1 d D U P B 2
H04' H -0.166922 0.461373 0.419189 0.044 Uiso 0.376(19) 1 calc R U P B 2
C99' C -0.179(2) 0.4337(11) 0.4859(8) 0.030(4) Uani 0.376(19) 1 d D U P B 2
C79 C 0.1351(5) 0.2920(2) 0.5862(4) 0.085(3) Uani 1 1 d . . . . .
H79A H 0.166791 0.291971 0.557427 0.102 Uiso 1 1 calc R U . . .
H79B H 0.160740 0.272520 0.611292 0.102 Uiso 1 1 calc R U . . .
C80 C 0.0662(4) 0.2689(2) 0.5755(3) 0.0625(19) Uani 1 1 d . . . . .
H80A H 0.041038 0.259109 0.605458 0.075 Uiso 1 1 calc R U . . .
H80B H 0.074638 0.237937 0.556575 0.075 Uiso 1 1 calc R U . . .
C81 C 0.1729(3) 0.3658(2) 0.6279(2) 0.0493(14) Uani 1 1 d . . . . .
H81 H 0.212843 0.346069 0.639586 0.059 Uiso 1 1 calc R U . . .
C82 C 0.1705(3) 0.41746(18) 0.63910(19) 0.0373(11) Uani 1 1 d . . . . .
C83 C 0.1152(3) 0.45306(18) 0.62494(18) 0.0365(11) Uani 1 1 d . . . . .
C84 C 0.2222(3) 0.44499(18) 0.66540(18) 0.0347(10) Uani 1 1 d . . . . .
C85 C 0.2918(3) 0.4280(2) 0.6875(2) 0.0438(12) Uani 1 1 d . . . . .
H85A H 0.294237 0.391078 0.686636 0.066 Uiso 1 1 calc R U . . .
H85B H 0.293688 0.439533 0.720576 0.066 Uiso 1 1 calc R U . . .
H85C H 0.333962 0.442037 0.669908 0.066 Uiso 1 1 calc R U . . .
C86 C 0.2413(3) 0.5357(2) 0.6864(2) 0.0493(14) Uani 1 1 d . . . . .
H86A H 0.214048 0.566726 0.678960 0.074 Uiso 1 1 calc R U . . .
H86B H 0.290343 0.537023 0.671468 0.074 Uiso 1 1 calc R U . . .
H86C H 0.246881 0.532598 0.720918 0.074 Uiso 1 1 calc R U . . .
C87 C 0.0888(3) 0.54213(17) 0.65009(19) 0.0376(11) Uani 1 1 d . . . . .
C88 C 0.0562(4) 0.5471(2) 0.6952(2) 0.0485(14) Uani 1 1 d . . . . .
H88 H 0.063191 0.522384 0.719284 0.058 Uiso 1 1 calc R U . . .
C89 C 0.0130(4) 0.5899(3) 0.7031(2) 0.0634(18) Uani 1 1 d . . . . .
H89 H -0.011376 0.594116 0.732802 0.076 Uiso 1 1 calc R U . . .
C90 C 0.0051(4) 0.6264(2) 0.6681(3) 0.0619(17) Uani 1 1 d . . . . .
H90 H -0.022814 0.655998 0.674618 0.074 Uiso 1 1 calc R U . . .
C91 C 0.0369(4) 0.6203(2) 0.6247(2) 0.0544(15) Uani 1 1 d . . . . .
H91 H 0.030183 0.645160 0.600721 0.065 Uiso 1 1 calc R U . . .
C92 C 0.0796(3) 0.57745(18) 0.6153(2) 0.0406(12) Uani 1 1 d . . . . .
H92 H 0.101896 0.572952 0.585006 0.049 Uiso 1 1 calc R U . . .
C93 C -0.0261(3) 0.28667(17) 0.51808(19) 0.0397(11) Uani 1 1 d . . . . .
H93 H -0.025079 0.251740 0.510596 0.048 Uiso 1 1 calc R U . . .
C94 C -0.0785(3) 0.31868(17) 0.49452(18) 0.0365(11) Uani 1 1 d . . . . .
C95 C -0.0886(3) 0.37056(17) 0.50340(19) 0.0379(11) Uani 1 1 d . . . . .
C96 C -0.1307(3) 0.30456(18) 0.46026(19) 0.0359(10) Uani 1 1 d . . . . .
C97 C -0.1438(3) 0.25473(18) 0.4376(2) 0.0433(12) Uani 1 1 d . . . . .
H97A H -0.103425 0.231668 0.446040 0.065 Uiso 1 1 calc R U . . .
H97B H -0.145475 0.258806 0.402947 0.065 Uiso 1 1 calc R U . . .
H97C H -0.190949 0.240864 0.448800 0.065 Uiso 1 1 calc R U . . .
C98 C -0.2312(3) 0.3503(2) 0.4142(2) 0.0458(13) Uani 1 1 d . . . . .
H98A H -0.275744 0.363356 0.429893 0.069 Uiso 1 1 calc R U . . .
H98B H -0.241999 0.317314 0.400137 0.069 Uiso 1 1 calc R U . . .
H98C H -0.215723 0.373767 0.389155 0.069 Uiso 1 1 calc R U . . .
C99 C -0.1858(13) 0.4338(7) 0.4735(5) 0.035(3) Uani 0.624(19) 1 d D U P B 1
C100 C -0.2157(10) 0.4507(5) 0.5165(5) 0.040(3) Uani 0.624(19) 1 d D U P B 1
H100 H -0.214870 0.430029 0.544153 0.048 Uiso 0.624(19) 1 calc R U P B 1
C101 C -0.2473(8) 0.4994(5) 0.5176(6) 0.052(4) Uani 0.624(19) 1 d D U P B 1
H101 H -0.268095 0.512327 0.546102 0.063 Uiso 0.624(19) 1 calc R U P B 1
C102 C -0.2475(7) 0.5280(4) 0.4764(6) 0.055(4) Uani 0.624(19) 1 d D U P B 1
H102 H -0.269798 0.560410 0.476895 0.066 Uiso 0.624(19) 1 calc R U P B 1
C103 C -0.2163(11) 0.5108(6) 0.4348(7) 0.067(4) Uani 0.624(19) 1 d D U P B 1
H103 H -0.216806 0.531356 0.407125 0.081 Uiso 0.624(19) 1 calc R U P B 1
C104 C -0.1838(11) 0.4628(6) 0.4334(5) 0.046(3) Uani 0.624(19) 1 d D U P B 1
H104 H -0.160808 0.450761 0.405228 0.055 Uiso 0.624(19) 1 calc R U P B 1
Cl10 Cl 0.74103(9) 0.73666(5) 0.31318(5) 0.0515(3) Uani 1 1 d . . . . .
Cl12 Cl 0.27046(9) 0.25712(6) 0.68131(6) 0.0573(4) Uani 1 1 d . . . . .
Cl11 Cl 0.21448(15) 0.51272(6) 0.31074(6) 0.0843(7) Uani 1 1 d . . . . .
Cl9 Cl 0.72047(9) 0.48353(5) 0.68776(5) 0.0512(3) Uani 1 1 d . . . . .
C72' C 0.7057(12) 0.4688(5) 0.3177(10) 0.059(5) Uani 0.51(4) 1 d D U P A 2
H72D H 0.716039 0.447055 0.345133 0.089 Uiso 0.51(4) 1 calc R U P A 2
H72E H 0.752517 0.478674 0.302670 0.089 Uiso 0.51(4) 1 calc R U P A 2
H72F H 0.675074 0.450513 0.294745 0.089 Uiso 0.51(4) 1 calc R U P A 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 Cl1 2.3606(15) . ?
Fe1 Cl2 2.3339(15) . ?
Fe1 O1 2.016(3) . ?
Fe1 O2 2.030(3) . ?
Fe1 N1 2.131(4) . ?
Fe1 N2 2.126(4) . ?
O1 C5 1.286(6) . ?
O2 C17 1.269(6) . ?
N1 C1 1.452(6) . ?
N1 C3 1.279(6) . ?
N2 C2 1.467(6) . ?
N2 C15 1.275(6) . ?
N3 N4 1.395(5) . ?
N3 C6 1.336(6) . ?
N3 C8 1.467(7) . ?
N4 C5 1.350(6) . ?
N4 C9 1.434(6) . ?
N5 N6 1.390(6) . ?
N5 C18 1.324(7) . ?
N5 C20 1.456(7) . ?
N6 C17 1.353(6) . ?
N6 C21 1.439(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.495(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.433(7) . ?
C4 C5 1.407(6) . ?
C4 C6 1.381(7) . ?
C6 C7 1.495(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.371(8) . ?
C9 C14 1.379(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.432(6) . ?
C16 C17 1.408(7) . ?
C16 C18 1.410(7) . ?
C18 C19 1.472(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.376(9) . ?
C21 C26 1.369(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.352(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(8) . ?
C26 H26 0.9500 . ?
Fe3 Cl5 2.3574(18) . ?
Fe3 Cl6 2.3263(19) . ?
Fe3 O5 1.998(4) . ?
Fe3 O6 2.001(3) . ?
Fe3 N13 2.130(4) . ?
Fe3 N14 2.120(4) . ?
O5 C57 1.268(6) . ?
O6 C69 1.276(6) . ?
N13 C53 1.475(7) . ?
N13 C55 1.272(7) . ?
N14 C54 1.453(6) . ?
N14 C67 1.283(7) . ?
N15 N16 1.384(5) . ?
N15 C58 1.342(6) . ?
N15 C60 1.459(6) . ?
N16 C57 1.353(6) . ?
N16 C61 1.433(6) . ?
N17 N18 1.407(7) . ?
N17 C70 1.340(7) . ?
N17 C72 1.486(14) . ?
N17 C72' 1.514(14) . ?
N18 C69 1.353(6) . ?
N18 C73 1.437(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.519(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C56 1.445(7) . ?
C56 C57 1.420(6) . ?
C56 C58 1.377(7) . ?
C58 C59 1.487(7) . ?
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 C62 1.380(7) . ?
C61 C66 1.367(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.370(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.399(7) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.412(7) . ?
C68 C69 1.421(7) . ?
C68 C70 1.407(8) . ?
C70 C71 1.488(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.380(8) . ?
C73 C78 1.364(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.396(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.392(11) . ?
C76 H76 0.9500 . ?
C76 C77 1.381(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.386(9) . ?
C78 H78 0.9500 . ?
Fe2 Cl3 2.3915(17) . ?
Fe2 Cl4 2.310(2) . ?
Fe2 O3 2.008(4) . ?
Fe2 O4 2.010(4) . ?
Fe2 N7 2.117(5) . ?
Fe2 N8 2.117(4) . ?
O3 C31 1.262(6) . ?
O4 C43 1.273(6) . ?
N7 C27 1.461(7) . ?
N7 C29 1.280(7) . ?
N8 C28 1.464(7) . ?
N8 C41 1.264(7) . ?
N9 N10 1.399(6) . ?
N9 C32 1.309(7) . ?
N9 C34 1.459(8) . ?
N10 C31 1.357(6) . ?
N10 C35 1.441(6) . ?
N11 N12 1.389(6) . ?
N11 C44 1.346(7) . ?
N11 C46 1.453(8) . ?
N12 C43 1.362(7) . ?
N12 C47 1.434(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.502(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C30 1.430(7) . ?
C30 C31 1.426(7) . ?
C30 C32 1.391(8) . ?
C32 C33 1.488(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.366(7) . ?
C35 C40 1.388(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.421(8) . ?
C42 C43 1.414(7) . ?
C42 C44 1.393(8) . ?
C44 C45 1.500(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.372(8) . ?
C47 C52 1.358(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.365(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.380(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(9) . ?
C52 H52 0.9500 . ?
Fe4 Cl7 2.312(2) . ?
Fe4 Cl8 2.3887(18) . ?
Fe4 O7 2.014(3) . ?
Fe4 O8 1.992(4) . ?
Fe4 N19 2.109(5) . ?
Fe4 N20 2.129(4) . ?
O7 C83 1.273(6) . ?
O8 C95 1.262(6) . ?
N19 C79 1.482(7) . ?
N19 C81 1.276(8) . ?
N20 C80 1.468(7) . ?
N20 C93 1.269(7) . ?
N21 N22 1.398(6) . ?
N21 C84 1.329(6) . ?
N21 C86 1.442(6) . ?
N22 C83 1.353(6) . ?
N22 C87 1.447(6) . ?
N23 N24 1.386(6) . ?
N23 C96 1.338(6) . ?
N23 C98 1.469(7) . ?
N24 C99' 1.43(2) . ?
N24 C95 1.364(6) . ?
N24 C99 1.458(16) . ?
C00' H00' 0.9500 . ?
C00' C01' 1.404(18) . ?
C00' C99' 1.393(17) . ?
C01' H01' 0.9500 . ?
C01' C02' 1.403(18) . ?
C02' H02' 0.9500 . ?
C02' C03' 1.38(2) . ?
C03' H03' 0.9500 . ?
C03' C04' 1.409(18) . ?
C04' H04' 0.9500 . ?
C04' C99' 1.374(17) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.418(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81 0.9500 . ?
C81 C82 1.406(7) . ?
C82 C83 1.430(7) . ?
C82 C84 1.397(7) . ?
C84 C85 1.472(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.404(8) . ?
C87 C92 1.364(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.395(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.387(10) . ?
C90 H90 0.9500 . ?
C90 C91 1.359(10) . ?
C91 H91 0.9500 . ?
C91 C92 1.398(8) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C93 C94 1.433(7) . ?
C94 C95 1.410(6) . ?
C94 C96 1.399(7) . ?
C96 C97 1.486(7) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.398(13) . ?
C99 C104 1.364(14) . ?
C100 H100 0.9500 . ?
C100 C101 1.412(14) . ?
C101 H101 0.9500 . ?
C101 C102 1.383(15) . ?
C102 H102 0.9500 . ?
C102 C103 1.375(16) . ?
C103 H103 0.9500 . ?
C103 C104 1.402(14) . ?
C104 H104 0.9500 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Fe1 Cl1 175.04(5) . . ?
O1 Fe1 Cl1 86.56(11) . . ?
O1 Fe1 Cl2 92.15(11) . . ?
O1 Fe1 O2 102.95(13) . . ?
O1 Fe1 N1 89.16(14) . . ?
O1 Fe1 N2 165.54(14) . . ?
O2 Fe1 Cl1 86.28(11) . . ?
O2 Fe1 Cl2 89.34(11) . . ?
O2 Fe1 N1 167.88(15) . . ?
O2 Fe1 N2 91.11(15) . . ?
N1 Fe1 Cl1 94.66(12) . . ?
N1 Fe1 Cl2 90.11(12) . . ?
N2 Fe1 Cl1 91.08(13) . . ?
N2 Fe1 Cl2 91.35(13) . . ?
N2 Fe1 N1 76.80(16) . . ?
C5 O1 Fe1 120.3(3) . . ?
C17 O2 Fe1 122.2(3) . . ?
C1 N1 Fe1 112.9(3) . . ?
C3 N1 Fe1 127.6(3) . . ?
C3 N1 C1 119.4(4) . . ?
C2 N2 Fe1 114.5(3) . . ?
C15 N2 Fe1 126.2(3) . . ?
C15 N2 C2 119.4(4) . . ?
N4 N3 C8 121.8(4) . . ?
C6 N3 N4 108.7(4) . . ?
C6 N3 C8 129.5(4) . . ?
N3 N4 C9 123.3(4) . . ?
C5 N4 N3 108.2(4) . . ?
C5 N4 C9 128.4(4) . . ?
N6 N5 C20 120.7(4) . . ?
C18 N5 N6 109.3(4) . . ?
C18 N5 C20 129.9(5) . . ?
N5 N6 C21 120.7(4) . . ?
C17 N6 N5 108.5(4) . . ?
C17 N6 C21 128.0(4) . . ?
N1 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
N1 C1 C2 107.7(4) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
N2 C2 C1 107.6(4) . . ?
N2 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 H3 119.6 . . ?
N1 C3 C4 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 125.0(5) . . ?
C6 C4 C3 127.6(4) . . ?
C6 C4 C5 107.4(4) . . ?
O1 C5 N4 121.3(4) . . ?
O1 C5 C4 131.4(5) . . ?
N4 C5 C4 107.3(4) . . ?
N3 C6 C4 108.4(4) . . ?
N3 C6 C7 123.2(5) . . ?
C4 C6 C7 128.3(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N4 119.8(5) . . ?
C10 C9 C14 121.5(5) . . ?
C14 C9 N4 118.6(5) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(6) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 119.5(6) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N2 C15 H15 118.8 . . ?
N2 C15 C16 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 126.2(5) . . ?
C17 C16 C18 106.5(4) . . ?
C18 C16 C15 126.6(5) . . ?
O2 C17 N6 121.9(4) . . ?
O2 C17 C16 130.7(4) . . ?
N6 C17 C16 107.4(4) . . ?
N5 C18 C16 108.3(4) . . ?
N5 C18 C19 122.3(5) . . ?
C16 C18 C19 129.3(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N6 118.2(5) . . ?
C26 C21 N6 119.7(5) . . ?
C26 C21 C22 122.1(5) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.7(6) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(7) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(6) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 118.0(6) . . ?
C21 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
Cl6 Fe3 Cl5 177.28(7) . . ?
O5 Fe3 Cl5 89.52(14) . . ?
O5 Fe3 Cl6 92.95(14) . . ?
O5 Fe3 O6 100.30(15) . . ?
O5 Fe3 N13 90.08(16) . . ?
O5 Fe3 N14 167.49(15) . . ?
O6 Fe3 Cl5 90.10(12) . . ?
O6 Fe3 Cl6 88.35(13) . . ?
O6 Fe3 N13 169.56(16) . . ?
O6 Fe3 N14 91.97(15) . . ?
N13 Fe3 Cl5 91.10(14) . . ?
N13 Fe3 Cl6 90.03(14) . . ?
N14 Fe3 Cl5 88.04(13) . . ?
N14 Fe3 Cl6 89.78(14) . . ?
N14 Fe3 N13 77.70(16) . . ?
C57 O5 Fe3 123.7(3) . . ?
C69 O6 Fe3 120.7(3) . . ?
C53 N13 Fe3 112.7(3) . . ?
C55 N13 Fe3 127.2(3) . . ?
C55 N13 C53 120.0(4) . . ?
C54 N14 Fe3 114.4(3) . . ?
C67 N14 Fe3 125.8(3) . . ?
C67 N14 C54 119.7(4) . . ?
N16 N15 C60 120.3(4) . . ?
C58 N15 N16 109.3(4) . . ?
C58 N15 C60 130.4(4) . . ?
N15 N16 C61 124.8(4) . . ?
C57 N16 N15 108.4(4) . . ?
C57 N16 C61 125.7(4) . . ?
N18 N17 C72 120.9(8) . . ?
N18 N17 C72' 117.3(8) . . ?
C70 N17 N18 109.6(5) . . ?
C70 N17 C72 127.9(9) . . ?
C70 N17 C72' 127.6(8) . . ?
N17 N18 C73 120.1(5) . . ?
C69 N18 N17 107.6(4) . . ?
C69 N18 C73 126.9(5) . . ?
N13 C53 H53A 110.2 . . ?
N13 C53 H53B 110.2 . . ?
N13 C53 C54 107.3(4) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.2 . . ?
C54 C53 H53B 110.2 . . ?
N14 C54 C53 108.3(4) . . ?
N14 C54 H54A 110.0 . . ?
N14 C54 H54B 110.0 . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
N13 C55 H55 118.8 . . ?
N13 C55 C56 122.4(4) . . ?
C56 C55 H55 118.8 . . ?
C57 C56 C55 123.9(5) . . ?
C58 C56 C55 128.5(4) . . ?
C58 C56 C57 107.4(4) . . ?
O5 C57 N16 121.8(4) . . ?
O5 C57 C56 131.4(5) . . ?
N16 C57 C56 106.8(4) . . ?
N15 C58 C56 108.1(4) . . ?
N15 C58 C59 122.0(5) . . ?
C56 C58 C59 129.9(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N15 C60 H60A 109.5 . . ?
N15 C60 H60B 109.5 . . ?
N15 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N16 117.8(5) . . ?
C66 C61 N16 119.9(5) . . ?
C66 C61 C62 122.3(5) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 C61 118.6(6) . . ?
C63 C62 H62 120.7 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.7(6) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.1(5) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.1(6) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 118.2(5) . . ?
C61 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
N14 C67 H67 119.1 . . ?
N14 C67 C68 121.7(5) . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C69 126.8(5) . . ?
C70 C68 C67 126.6(5) . . ?
C70 C68 C69 106.6(4) . . ?
O6 C69 N18 121.0(5) . . ?
O6 C69 C68 130.9(5) . . ?
N18 C69 C68 108.2(5) . . ?
N17 C70 C68 108.0(5) . . ?
N17 C70 C71 122.9(5) . . ?
C68 C70 C71 129.1(5) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N17 C72 H72A 109.5 . . ?
N17 C72 H72B 109.5 . . ?
N17 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N18 118.4(6) . . ?
C78 C73 N18 118.6(5) . . ?
C78 C73 C74 122.9(6) . . ?
C73 C74 H74 121.1 . . ?
C73 C74 C75 117.8(7) . . ?
C75 C74 H74 121.1 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.8(6) . . ?
C76 C75 H75 120.1 . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.8(6) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.3(7) . . ?
C78 C77 H77 120.4 . . ?
C73 C78 C77 119.3(6) . . ?
C73 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
Cl4 Fe2 Cl3 176.34(7) . . ?
O3 Fe2 Cl3 88.05(13) . . ?
O3 Fe2 Cl4 88.43(14) . . ?
O3 Fe2 O4 100.01(15) . . ?
O3 Fe2 N7 92.21(17) . . ?
O3 Fe2 N8 169.50(17) . . ?
O4 Fe2 Cl3 88.31(12) . . ?
O4 Fe2 Cl4 91.31(13) . . ?
O4 Fe2 N7 166.62(17) . . ?
O4 Fe2 N8 90.45(16) . . ?
N7 Fe2 Cl3 86.68(15) . . ?
N7 Fe2 Cl4 94.47(15) . . ?
N8 Fe2 Cl3 91.45(15) . . ?
N8 Fe2 Cl4 92.19(15) . . ?
N8 Fe2 N7 77.29(18) . . ?
C31 O3 Fe2 121.8(3) . . ?
C43 O4 Fe2 122.1(3) . . ?
C27 N7 Fe2 115.8(4) . . ?
C29 N7 Fe2 126.1(4) . . ?
C29 N7 C27 117.8(5) . . ?
C28 N8 Fe2 113.1(4) . . ?
C41 N8 Fe2 127.6(4) . . ?
C41 N8 C28 119.3(4) . . ?
N10 N9 C34 119.0(4) . . ?
C32 N9 N10 109.4(4) . . ?
C32 N9 C34 131.3(5) . . ?
N9 N10 C35 121.2(4) . . ?
C31 N10 N9 108.3(4) . . ?
C31 N10 C35 127.7(5) . . ?
N12 N11 C46 121.8(5) . . ?
C44 N11 N12 108.5(5) . . ?
C44 N11 C46 129.6(5) . . ?
N11 N12 C47 123.2(4) . . ?
C43 N12 N11 108.6(4) . . ?
C43 N12 C47 127.5(5) . . ?
N7 C27 H27A 110.0 . . ?
N7 C27 H27B 110.0 . . ?
N7 C27 C28 108.3(5) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
N8 C28 C27 108.9(5) . . ?
N8 C28 H28A 109.9 . . ?
N8 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N7 C29 H29 118.7 . . ?
N7 C29 C30 122.5(5) . . ?
C30 C29 H29 118.7 . . ?
C31 C30 C29 125.4(5) . . ?
C32 C30 C29 127.9(5) . . ?
C32 C30 C31 106.7(4) . . ?
O3 C31 N10 121.7(4) . . ?
O3 C31 C30 131.9(5) . . ?
N10 C31 C30 106.4(4) . . ?
N9 C32 C30 109.1(5) . . ?
N9 C32 C33 122.9(6) . . ?
C30 C32 C33 128.0(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C34 H34A 109.5 . . ?
N9 C34 H34B 109.5 . . ?
N9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N10 118.7(5) . . ?
C36 C35 C40 121.3(5) . . ?
C40 C35 N10 120.0(5) . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.7(5) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(5) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.0(6) . . ?
C40 C39 H39 120.5 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 119.9(5) . . ?
C39 C40 H40 120.0 . . ?
N8 C41 H41 119.2 . . ?
N8 C41 C42 121.5(5) . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 125.7(5) . . ?
C44 C42 C41 127.4(5) . . ?
C44 C42 C43 106.7(5) . . ?
O4 C43 N12 121.6(5) . . ?
O4 C43 C42 131.1(5) . . ?
N12 C43 C42 107.4(5) . . ?
N11 C44 C42 108.8(5) . . ?
N11 C44 C45 121.1(6) . . ?
C42 C44 C45 129.9(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N11 C46 H46A 109.5 . . ?
N11 C46 H46B 109.5 . . ?
N11 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N12 119.2(5) . . ?
C52 C47 N12 119.5(5) . . ?
C52 C47 C48 121.4(5) . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.8(7) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(7) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(6) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.5(7) . . ?
C52 C51 H51 120.3 . . ?
C47 C52 C51 119.9(6) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
Cl7 Fe4 Cl8 177.72(9) . . ?
O7 Fe4 Cl7 88.87(13) . . ?
O7 Fe4 Cl8 89.97(13) . . ?
O7 Fe4 N19 92.42(17) . . ?
O7 Fe4 N20 169.51(16) . . ?
O8 Fe4 Cl7 93.34(15) . . ?
O8 Fe4 Cl8 88.80(14) . . ?
O8 Fe4 O7 99.91(15) . . ?
O8 Fe4 N19 166.94(17) . . ?
O8 Fe4 N20 90.54(16) . . ?
N19 Fe4 Cl7 91.18(19) . . ?
N19 Fe4 Cl8 86.91(19) . . ?
N19 Fe4 N20 77.23(17) . . ?
N20 Fe4 Cl7 89.68(14) . . ?
N20 Fe4 Cl8 91.10(14) . . ?
C83 O7 Fe4 121.5(3) . . ?
C95 O8 Fe4 123.6(3) . . ?
C79 N19 Fe4 113.8(4) . . ?
C81 N19 Fe4 126.2(4) . . ?
C81 N19 C79 119.3(5) . . ?
C80 N20 Fe4 113.0(3) . . ?
C93 N20 Fe4 127.3(3) . . ?
C93 N20 C80 119.6(4) . . ?
N22 N21 C86 121.6(4) . . ?
C84 N21 N22 108.4(4) . . ?
C84 N21 C86 129.0(5) . . ?
N21 N22 C87 120.0(4) . . ?
C83 N22 N21 108.7(4) . . ?
C83 N22 C87 127.4(4) . . ?
N24 N23 C98 121.6(4) . . ?
C96 N23 N24 109.0(4) . . ?
C96 N23 C98 129.3(4) . . ?
N23 N24 C99' 131.4(15) . . ?
N23 N24 C99 119.9(9) . . ?
C95 N24 N23 108.8(4) . . ?
C95 N24 C99' 117.7(13) . . ?
C95 N24 C99 131.0(9) . . ?
C01' C00' H00' 121.4 . . ?
C99' C00' H00' 121.4 . . ?
C99' C00' C01' 117.3(16) . . ?
C00' C01' H01' 119.7 . . ?
C02' C01' C00' 120.5(16) . . ?
C02' C01' H01' 119.7 . . ?
C01' C02' H02' 119.6 . . ?
C03' C02' C01' 120.8(16) . . ?
C03' C02' H02' 119.6 . . ?
C02' C03' H03' 120.5 . . ?
C02' C03' C04' 119.1(17) . . ?
C04' C03' H03' 120.5 . . ?
C03' C04' H04' 120.2 . . ?
C99' C04' C03' 119.6(17) . . ?
C99' C04' H04' 120.2 . . ?
C00' C99' N24 118.3(18) . . ?
C04' C99' N24 118.6(16) . . ?
C04' C99' C00' 122.7(18) . . ?
N19 C79 H79A 109.6 . . ?
N19 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C80 C79 N19 110.2(6) . . ?
C80 C79 H79A 109.6 . . ?
C80 C79 H79B 109.6 . . ?
N20 C80 H80A 109.6 . . ?
N20 C80 H80B 109.6 . . ?
C79 C80 N20 110.1(5) . . ?
C79 C80 H80A 109.6 . . ?
C79 C80 H80B 109.6 . . ?
H80A C80 H80B 108.2 . . ?
N19 C81 H81 118.8 . . ?
N19 C81 C82 122.3(5) . . ?
C82 C81 H81 118.8 . . ?
C81 C82 C83 127.0(5) . . ?
C84 C82 C81 127.4(5) . . ?
C84 C82 C83 105.6(4) . . ?
O7 C83 N22 122.0(4) . . ?
O7 C83 C82 130.5(4) . . ?
N22 C83 C82 107.5(4) . . ?
N21 C84 C82 109.8(5) . . ?
N21 C84 C85 120.9(5) . . ?
C82 C84 C85 129.3(5) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N21 C86 H86A 109.5 . . ?
N21 C86 H86B 109.5 . . ?
N21 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 N22 117.2(5) . . ?
C92 C87 N22 120.6(5) . . ?
C92 C87 C88 122.1(5) . . ?
C87 C88 H88 121.5 . . ?
C89 C88 C87 117.0(6) . . ?
C89 C88 H88 121.5 . . ?
C88 C89 H89 119.6 . . ?
C90 C89 C88 120.9(6) . . ?
C90 C89 H89 119.6 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.7(6) . . ?
C91 C90 H90 119.7 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 119.9(6) . . ?
C92 C91 H91 120.0 . . ?
C87 C92 C91 119.4(6) . . ?
C87 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
N20 C93 H93 119.2 . . ?
N20 C93 C94 121.6(4) . . ?
C94 C93 H93 119.2 . . ?
C95 C94 C93 125.6(5) . . ?
C96 C94 C93 127.2(4) . . ?
C96 C94 C95 107.2(4) . . ?
O8 C95 N24 122.1(4) . . ?
O8 C95 C94 131.0(5) . . ?
N24 C95 C94 106.8(4) . . ?
N23 C96 C94 108.2(4) . . ?
N23 C96 C97 121.9(5) . . ?
C94 C96 C97 129.8(5) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N23 C98 H98A 109.5 . . ?
N23 C98 H98B 109.5 . . ?
N23 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 N24 115.8(11) . . ?
C104 C99 N24 120.5(12) . . ?
C104 C99 C100 123.0(12) . . ?
C99 C100 H100 121.1 . . ?
C99 C100 C101 117.8(12) . . ?
C101 C100 H100 121.1 . . ?
C100 C101 H101 120.5 . . ?
C102 C101 C100 119.0(11) . . ?
C102 C101 H101 120.5 . . ?
C101 C102 H102 119.0 . . ?
C103 C102 C101 121.9(11) . . ?
C103 C102 H102 119.0 . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C104 119.7(13) . . ?
C104 C103 H103 120.2 . . ?
C99 C104 C103 118.5(13) . . ?
C99 C104 H104 120.7 . . ?
C103 C104 H104 120.7 . . ?
N17 C72' H72D 109.5 . . ?
N17 C72' H72E 109.5 . . ?
N17 C72' H72F 109.5 . . ?
H72D C72' H72E 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C5 N4 -160.6(4) . . . . ?
Fe1 O1 C5 C4 21.9(7) . . . . ?
Fe1 O2 C17 N6 -176.8(4) . . . . ?
Fe1 O2 C17 C16 2.4(8) . . . . ?
Fe1 N1 C1 C2 -42.7(5) . . . . ?
Fe1 N1 C3 C4 -5.2(7) . . . . ?
Fe1 N2 C2 C1 -34.2(5) . . . . ?
Fe1 N2 C15 C16 -2.3(8) . . . . ?
N1 C1 C2 N2 48.8(6) . . . . ?
N1 C3 C4 C5 -9.2(8) . . . . ?
N1 C3 C4 C6 173.9(5) . . . . ?
N2 C15 C16 C17 -7.7(9) . . . . ?
N2 C15 C16 C18 -177.3(5) . . . . ?
N3 N4 C5 O1 -177.8(4) . . . . ?
N3 N4 C5 C4 0.2(5) . . . . ?
N3 N4 C9 C10 -70.7(7) . . . . ?
N3 N4 C9 C14 112.4(6) . . . . ?
N4 N3 C6 C4 -0.5(6) . . . . ?
N4 N3 C6 C7 179.3(5) . . . . ?
N4 C9 C10 C11 -176.4(5) . . . . ?
N4 C9 C14 C13 175.5(5) . . . . ?
N5 N6 C17 O2 -178.4(5) . . . . ?
N5 N6 C17 C16 2.2(6) . . . . ?
N5 N6 C21 C22 72.1(7) . . . . ?
N5 N6 C21 C26 -108.3(6) . . . . ?
N6 N5 C18 C16 1.4(7) . . . . ?
N6 N5 C18 C19 -175.7(6) . . . . ?
N6 C21 C22 C23 -178.9(6) . . . . ?
N6 C21 C26 C25 178.7(5) . . . . ?
C1 N1 C3 C4 178.3(5) . . . . ?
C2 N2 C15 C16 177.9(5) . . . . ?
C3 N1 C1 C2 134.3(5) . . . . ?
C3 C4 C5 O1 -0.1(9) . . . . ?
C3 C4 C5 N4 -177.9(5) . . . . ?
C3 C4 C6 N3 177.9(5) . . . . ?
C3 C4 C6 C7 -1.8(9) . . . . ?
C5 N4 C9 C10 104.7(6) . . . . ?
C5 N4 C9 C14 -72.2(7) . . . . ?
C5 C4 C6 N3 0.6(6) . . . . ?
C5 C4 C6 C7 -179.2(5) . . . . ?
C6 N3 N4 C5 0.2(6) . . . . ?
C6 N3 N4 C9 176.4(5) . . . . ?
C6 C4 C5 O1 177.3(5) . . . . ?
C6 C4 C5 N4 -0.5(6) . . . . ?
C8 N3 N4 C5 -178.8(5) . . . . ?
C8 N3 N4 C9 -2.6(8) . . . . ?
C8 N3 C6 C4 178.4(5) . . . . ?
C8 N3 C6 C7 -1.8(9) . . . . ?
C9 N4 C5 O1 6.2(8) . . . . ?
C9 N4 C5 C4 -175.7(5) . . . . ?
C9 C10 C11 C12 1.1(10) . . . . ?
C10 C9 C14 C13 -1.4(9) . . . . ?
C10 C11 C12 C13 -1.6(10) . . . . ?
C11 C12 C13 C14 0.6(10) . . . . ?
C12 C13 C14 C9 0.9(10) . . . . ?
C14 C9 C10 C11 0.4(9) . . . . ?
C15 N2 C2 C1 145.6(5) . . . . ?
C15 C16 C17 O2 8.1(9) . . . . ?
C15 C16 C17 N6 -172.6(5) . . . . ?
C15 C16 C18 N5 171.1(5) . . . . ?
C15 C16 C18 C19 -12.0(11) . . . . ?
C17 N6 C21 C22 -86.8(7) . . . . ?
C17 N6 C21 C26 92.8(7) . . . . ?
C17 C16 C18 N5 -0.1(6) . . . . ?
C17 C16 C18 C19 176.8(7) . . . . ?
C18 N5 N6 C17 -2.3(6) . . . . ?
C18 N5 N6 C21 -164.9(5) . . . . ?
C18 C16 C17 O2 179.4(5) . . . . ?
C18 C16 C17 N6 -1.4(6) . . . . ?
C20 N5 N6 C17 -178.3(6) . . . . ?
C20 N5 N6 C21 19.2(8) . . . . ?
C20 N5 C18 C16 176.9(6) . . . . ?
C20 N5 C18 C19 -0.2(11) . . . . ?
C21 N6 C17 O2 -17.5(8) . . . . ?
C21 N6 C17 C16 163.1(5) . . . . ?
C21 C22 C23 C24 -0.5(11) . . . . ?
C22 C21 C26 C25 -1.7(8) . . . . ?
C22 C23 C24 C25 -0.2(11) . . . . ?
C23 C24 C25 C26 0.0(10) . . . . ?
C24 C25 C26 C21 1.0(9) . . . . ?
C26 C21 C22 C23 1.5(9) . . . . ?
Fe3 O5 C57 N16 -176.2(4) . . . . ?
Fe3 O5 C57 C56 6.3(9) . . . . ?
Fe3 O6 C69 N18 -167.5(4) . . . . ?
Fe3 O6 C69 C68 14.3(8) . . . . ?
Fe3 N13 C53 C54 -39.8(6) . . . . ?
Fe3 N13 C55 C56 -4.9(8) . . . . ?
Fe3 N14 C54 C53 -35.5(6) . . . . ?
Fe3 N14 C67 C68 -3.8(8) . . . . ?
N13 C53 C54 N14 47.9(6) . . . . ?
N13 C55 C56 C57 -4.5(9) . . . . ?
N13 C55 C56 C58 -179.2(5) . . . . ?
N14 C67 C68 C69 -4.5(9) . . . . ?
N14 C67 C68 C70 173.1(6) . . . . ?
N15 N16 C57 O5 178.9(5) . . . . ?
N15 N16 C57 C56 -3.1(6) . . . . ?
N15 N16 C61 C62 -106.3(6) . . . . ?
N15 N16 C61 C66 75.1(7) . . . . ?
N16 N15 C58 C56 -2.0(6) . . . . ?
N16 N15 C58 C59 177.3(5) . . . . ?
N16 C61 C62 C63 -176.0(5) . . . . ?
N16 C61 C66 C65 176.8(5) . . . . ?
N17 N18 C69 O6 178.3(5) . . . . ?
N17 N18 C69 C68 -3.1(7) . . . . ?
N17 N18 C73 C74 91.3(7) . . . . ?
N17 N18 C73 C78 -87.0(7) . . . . ?
N18 N17 C70 C68 -1.7(8) . . . . ?
N18 N17 C70 C71 175.9(6) . . . . ?
N18 C73 C74 C75 -175.7(5) . . . . ?
N18 C73 C78 C77 177.2(6) . . . . ?
C53 N13 C55 C56 171.5(5) . . . . ?
C54 N14 C67 C68 178.5(5) . . . . ?
C55 N13 C53 C54 143.3(5) . . . . ?
C55 C56 C57 O5 4.0(10) . . . . ?
C55 C56 C57 N16 -173.8(5) . . . . ?
C55 C56 C58 N15 175.5(5) . . . . ?
C55 C56 C58 C59 -3.8(10) . . . . ?
C57 N16 C61 C62 60.1(8) . . . . ?
C57 N16 C61 C66 -118.5(6) . . . . ?
C57 C56 C58 N15 0.1(6) . . . . ?
C57 C56 C58 C59 -179.2(5) . . . . ?
C58 N15 N16 C57 3.3(6) . . . . ?
C58 N15 N16 C61 171.7(5) . . . . ?
C58 C56 C57 O5 179.6(6) . . . . ?
C58 C56 C57 N16 1.8(6) . . . . ?
C60 N15 N16 C57 -178.2(5) . . . . ?
C60 N15 N16 C61 -9.8(7) . . . . ?
C60 N15 C58 C56 179.7(5) . . . . ?
C60 N15 C58 C59 -1.0(9) . . . . ?
C61 N16 C57 O5 10.6(9) . . . . ?
C61 N16 C57 C56 -171.4(5) . . . . ?
C61 C62 C63 C64 -1.2(9) . . . . ?
C62 C61 C66 C65 -1.8(9) . . . . ?
C62 C63 C64 C65 -0.9(10) . . . . ?
C63 C64 C65 C66 1.8(9) . . . . ?
C64 C65 C66 C61 -0.4(9) . . . . ?
C66 C61 C62 C63 2.7(9) . . . . ?
C67 N14 C54 C53 142.5(5) . . . . ?
C67 C68 C69 O6 -1.5(10) . . . . ?
C67 C68 C69 N18 -179.9(6) . . . . ?
C67 C68 C70 N17 -178.2(6) . . . . ?
C67 C68 C70 C71 4.4(11) . . . . ?
C69 N18 C73 C74 -118.1(7) . . . . ?
C69 N18 C73 C78 63.6(9) . . . . ?
C69 C68 C70 N17 -0.3(7) . . . . ?
C69 C68 C70 C71 -177.6(7) . . . . ?
C70 N17 N18 C69 3.0(8) . . . . ?
C70 N17 N18 C73 158.7(6) . . . . ?
C70 C68 C69 O6 -179.5(6) . . . . ?
C70 C68 C69 N18 2.1(7) . . . . ?
C72 N17 N18 C69 -163.4(19) . . . . ?
C72 N17 N18 C73 -8(2) . . . . ?
C72 N17 C70 C68 164(2) . . . . ?
C72 N17 C70 C71 -19(2) . . . . ?
C73 N18 C69 O6 24.8(10) . . . . ?
C73 N18 C69 C68 -156.6(6) . . . . ?
C73 C74 C75 C76 -0.4(9) . . . . ?
C74 C73 C78 C77 -1.0(10) . . . . ?
C74 C75 C76 C77 -3.2(10) . . . . ?
C75 C76 C77 C78 4.7(11) . . . . ?
C76 C77 C78 C73 -2.6(10) . . . . ?
C78 C73 C74 C75 2.6(9) . . . . ?
Fe2 O3 C31 N10 179.2(4) . . . . ?
Fe2 O3 C31 C30 -1.8(8) . . . . ?
Fe2 O4 C43 N12 174.6(4) . . . . ?
Fe2 O4 C43 C42 -5.9(8) . . . . ?
Fe2 N7 C27 C28 28.9(7) . . . . ?
Fe2 N7 C29 C30 -0.7(9) . . . . ?
Fe2 N8 C28 C27 40.0(7) . . . . ?
Fe2 N8 C41 C42 5.6(8) . . . . ?
N7 C27 C28 N8 -43.6(8) . . . . ?
N7 C29 C30 C31 0.1(9) . . . . ?
N7 C29 C30 C32 -179.1(6) . . . . ?
N8 C41 C42 C43 4.9(9) . . . . ?
N8 C41 C42 C44 179.0(6) . . . . ?
N9 N10 C31 O3 -179.1(5) . . . . ?
N9 N10 C31 C30 1.7(6) . . . . ?
N9 N10 C35 C36 -93.7(6) . . . . ?
N9 N10 C35 C40 87.1(7) . . . . ?
N10 N9 C32 C30 2.7(7) . . . . ?
N10 N9 C32 C33 -178.3(6) . . . . ?
N10 C35 C36 C37 179.1(5) . . . . ?
N10 C35 C40 C39 -177.8(6) . . . . ?
N11 N12 C43 O4 179.4(5) . . . . ?
N11 N12 C43 C42 -0.2(6) . . . . ?
N11 N12 C47 C48 96.7(7) . . . . ?
N11 N12 C47 C52 -82.8(8) . . . . ?
N12 N11 C44 C42 -1.2(7) . . . . ?
N12 N11 C44 C45 175.0(6) . . . . ?
N12 C47 C48 C49 176.9(6) . . . . ?
N12 C47 C52 C51 -178.0(6) . . . . ?
C27 N7 C29 C30 -174.2(6) . . . . ?
C28 N8 C41 C42 -172.4(6) . . . . ?
C29 N7 C27 C28 -156.9(6) . . . . ?
C29 C30 C31 O3 1.4(10) . . . . ?
C29 C30 C31 N10 -179.5(5) . . . . ?
C29 C30 C32 N9 177.8(6) . . . . ?
C29 C30 C32 C33 -1.2(11) . . . . ?
C31 N10 C35 C36 107.9(6) . . . . ?
C31 N10 C35 C40 -71.3(7) . . . . ?
C31 C30 C32 N9 -1.5(7) . . . . ?
C31 C30 C32 C33 179.5(6) . . . . ?
C32 N9 N10 C31 -2.8(6) . . . . ?
C32 N9 N10 C35 -165.0(5) . . . . ?
C32 C30 C31 O3 -179.3(6) . . . . ?
C32 C30 C31 N10 -0.2(6) . . . . ?
C34 N9 N10 C31 -177.1(6) . . . . ?
C34 N9 N10 C35 20.7(8) . . . . ?
C34 N9 C32 C30 176.1(7) . . . . ?
C34 N9 C32 C33 -4.9(11) . . . . ?
C35 N10 C31 O3 -18.4(8) . . . . ?
C35 N10 C31 C30 162.4(5) . . . . ?
C35 C36 C37 C38 -1.8(9) . . . . ?
C36 C35 C40 C39 3.0(9) . . . . ?
C36 C37 C38 C39 4.0(9) . . . . ?
C37 C38 C39 C40 -2.7(10) . . . . ?
C38 C39 C40 C35 -0.8(10) . . . . ?
C40 C35 C36 C37 -1.8(9) . . . . ?
C41 N8 C28 C27 -141.7(6) . . . . ?
C41 C42 C43 O4 -5.0(10) . . . . ?
C41 C42 C43 N12 174.6(5) . . . . ?
C41 C42 C44 N11 -173.9(6) . . . . ?
C41 C42 C44 C45 10.3(10) . . . . ?
C43 N12 C47 C48 -94.3(8) . . . . ?
C43 N12 C47 C52 86.2(7) . . . . ?
C43 C42 C44 N11 1.1(7) . . . . ?
C43 C42 C44 C45 -174.7(6) . . . . ?
C44 N11 N12 C43 0.9(7) . . . . ?
C44 N11 N12 C47 171.7(5) . . . . ?
C44 C42 C43 O4 179.9(6) . . . . ?
C44 C42 C43 N12 -0.5(6) . . . . ?
C46 N11 N12 C43 176.7(6) . . . . ?
C46 N11 N12 C47 -12.5(9) . . . . ?
C46 N11 C44 C42 -176.6(7) . . . . ?
C46 N11 C44 C45 -0.3(11) . . . . ?
C47 N12 C43 O4 9.1(9) . . . . ?
C47 N12 C43 C42 -170.5(5) . . . . ?
C47 C48 C49 C50 2.1(12) . . . . ?
C48 C47 C52 C51 2.5(10) . . . . ?
C48 C49 C50 C51 0.3(12) . . . . ?
C49 C50 C51 C52 -1.3(11) . . . . ?
C50 C51 C52 C47 0.0(11) . . . . ?
C52 C47 C48 C49 -3.5(10) . . . . ?
Fe4 O7 C83 N22 176.2(4) . . . . ?
Fe4 O7 C83 C82 -1.6(8) . . . . ?
Fe4 O8 C95 N24 -177.5(4) . . . . ?
Fe4 O8 C95 C94 3.9(9) . . . . ?
Fe4 N19 C79 C80 -32.2(9) . . . . ?
Fe4 N19 C81 C82 1.7(10) . . . . ?
Fe4 N20 C80 C79 -36.4(8) . . . . ?
Fe4 N20 C93 C94 -1.7(8) . . . . ?
N19 C79 C80 N20 43.7(10) . . . . ?
N19 C81 C82 C83 0.1(11) . . . . ?
N19 C81 C82 C84 -178.3(6) . . . . ?
N20 C93 C94 C95 -2.9(9) . . . . ?
N20 C93 C94 C96 179.9(5) . . . . ?
N21 N22 C83 O7 179.8(5) . . . . ?
N21 N22 C83 C82 -1.9(6) . . . . ?
N21 N22 C87 C88 -63.9(6) . . . . ?
N21 N22 C87 C92 113.7(6) . . . . ?
N22 N21 C84 C82 -2.3(6) . . . . ?
N22 N21 C84 C85 176.8(4) . . . . ?
N22 C87 C88 C89 178.0(6) . . . . ?
N22 C87 C92 C91 -176.9(5) . . . . ?
N23 N24 C99' C00' 103(2) . . . . ?
N23 N24 C99' C04' -70(3) . . . . ?
N23 N24 C95 O8 -179.2(5) . . . . ?
N23 N24 C95 C94 -0.3(6) . . . . ?
N23 N24 C99 C100 117.7(14) . . . . ?
N23 N24 C99 C104 -71(2) . . . . ?
N24 N23 C96 C94 0.8(6) . . . . ?
N24 N23 C96 C97 -179.2(5) . . . . ?
N24 C99 C100 C101 173.0(17) . . . . ?
N24 C99 C104 C103 -173.5(18) . . . . ?
C00' C01' C02' C03' 0(4) . . . . ?
C01' C00' C99' N24 -173(3) . . . . ?
C01' C00' C99' C04' -1(4) . . . . ?
C01' C02' C03' C04' -1(4) . . . . ?
C02' C03' C04' C99' 0(4) . . . . ?
C03' C04' C99' N24 173(3) . . . . ?
C03' C04' C99' C00' 1(4) . . . . ?
C99' N24 C95 O8 -13.8(17) . . . . ?
C99' N24 C95 C94 165.1(15) . . . . ?
C99' C00' C01' C02' 1(4) . . . . ?
C79 N19 C81 C82 171.0(7) . . . . ?
C80 N20 C93 C94 173.5(6) . . . . ?
C81 N19 C79 C80 157.2(7) . . . . ?
C81 C82 C83 O7 -0.1(10) . . . . ?
C81 C82 C83 N22 -178.1(6) . . . . ?
C81 C82 C84 N21 179.8(6) . . . . ?
C81 C82 C84 C85 0.7(10) . . . . ?
C83 N22 C87 C88 91.3(7) . . . . ?
C83 N22 C87 C92 -91.1(7) . . . . ?
C83 C82 C84 N21 1.1(6) . . . . ?
C83 C82 C84 C85 -177.9(5) . . . . ?
C84 N21 N22 C83 2.7(6) . . . . ?
C84 N21 N22 C87 162.1(4) . . . . ?
C84 C82 C83 O7 178.6(5) . . . . ?
C84 C82 C83 N22 0.5(6) . . . . ?
C86 N21 N22 C83 172.3(5) . . . . ?
C86 N21 N22 C87 -28.3(7) . . . . ?
C86 N21 C84 C82 -171.0(5) . . . . ?
C86 N21 C84 C85 8.2(8) . . . . ?
C87 N22 C83 O7 22.4(8) . . . . ?
C87 N22 C83 C82 -159.4(5) . . . . ?
C87 C88 C89 C90 -2.0(11) . . . . ?
C88 C87 C92 C91 0.6(8) . . . . ?
C88 C89 C90 C91 2.7(11) . . . . ?
C89 C90 C91 C92 -1.6(10) . . . . ?
C90 C91 C92 C87 -0.1(9) . . . . ?
C92 C87 C88 C89 0.4(9) . . . . ?
C93 N20 C80 C79 147.7(7) . . . . ?
C93 C94 C95 O8 1.9(10) . . . . ?
C93 C94 C95 N24 -176.9(5) . . . . ?
C93 C94 C96 N23 176.6(5) . . . . ?
C93 C94 C96 C97 -3.4(9) . . . . ?
C95 N24 C99' C00' -59(3) . . . . ?
C95 N24 C99' C04' 129(2) . . . . ?
C95 N24 C99 C100 -54(2) . . . . ?
C95 N24 C99 C104 116.6(15) . . . . ?
C95 C94 C96 N23 -1.0(6) . . . . ?
C95 C94 C96 C97 179.0(5) . . . . ?
C96 N23 N24 C99' -163.1(15) . . . . ?
C96 N23 N24 C95 -0.3(6) . . . . ?
C96 N23 N24 C99 -174.1(9) . . . . ?
C96 C94 C95 O8 179.5(6) . . . . ?
C96 C94 C95 N24 0.8(6) . . . . ?
C98 N23 N24 C99' 20.0(16) . . . . ?
C98 N23 N24 C95 -177.3(5) . . . . ?
C98 N23 N24 C99 9.0(11) . . . . ?
C98 N23 C96 C94 177.5(5) . . . . ?
C98 N23 C96 C97 -2.6(8) . . . . ?
C99 N24 C95 O8 -6.4(14) . . . . ?
C99 N24 C95 C94 172.5(11) . . . . ?
C99 C100 C101 C102 0(2) . . . . ?
C100 C99 C104 C103 -3(3) . . . . ?
C100 C101 C102 C103 -2(2) . . . . ?
C101 C102 C103 C104 1(2) . . . . ?
C102 C103 C104 C99 2(3) . . . . ?
C104 C99 C100 C101 2(3) . . . . ?
C72' N17 N18 C69 158.9(14) . . . . ?
C72' N17 N18 C73 -45.4(16) . . . . ?
C72' N17 C70 C68 -154.4(16) . . . . ?
C72' N17 C70 C71 23.1(19) . . . . ?

_olex2_submission_original_sample_id cwmwm18
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.737
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.948(4)
2 0.052(4)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, Ethyl Acetate'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_WRM007_a
_database_code_depnum_ccdc_archive 'CCDC 2320559'
loop_
_audit_author_name
_audit_author_address
'Todd Reynolds'
;College of William and Mary
United States of America
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[Zinc (II) N,N?- bis(4-antipyrlmethylidene)ethylenediamine chloride] chloride'
_chemical_name_common            ZnBAME
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 Cl N6 O2 Zn, C H4 O, Cl'
_chemical_formula_sum            'C27 H32 Cl2 N6 O3 Zn'
_chemical_formula_weight         624.85

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'
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'
Zn Zn 0.2839 1.4301 '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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.6505(13)
_cell_length_b                   15.7096(13)
_cell_length_c                   21.6693(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5668.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9703
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.01

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.162
_exptl_absorpt_coefficient_mu    1.095
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7297
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         Imus
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 3'
_diffrn_measurement_method       'ω and ψ'
_diffrn_reflns_number            53811
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             5300
_reflns_number_gt                4420
_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       'APEX4 (Bruker AXS, 2018)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 2022.2.2 (CCDC, 2022)'
_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)+(0.0820P)²+5.7170P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0054(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5300
_refine_ls_number_parameters     359
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_restrained_S_all      1.264
_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
Zn1 Zn 0.71635(2) 0.36674(2) 0.73741(2) 0.01358(18) Uani 1 1 d . . . . .
Cl1 Cl 0.82287(6) 0.44820(6) 0.76580(5) 0.0252(3) Uani 1 1 d . . . . .
O1 O 0.63117(15) 0.46216(16) 0.72510(12) 0.0197(6) Uani 1 1 d . . . . .
O2 O 0.72284(15) 0.35160(15) 0.64378(13) 0.0174(6) Uani 1 1 d . . . . .
N1 N 0.65258(17) 0.32712(18) 0.81819(14) 0.0155(6) Uani 1 1 d . . . . .
N2 N 0.49138(17) 0.56271(19) 0.81769(15) 0.0164(7) Uani 1 1 d . . . . .
N3 N 0.53433(17) 0.5537(2) 0.76298(15) 0.0174(7) Uani 1 1 d . . . . .
N4 N 0.75073(18) 0.23799(19) 0.74866(15) 0.0152(6) Uani 1 1 d . . . . .
N5 N 0.77008(18) 0.19010(18) 0.54210(15) 0.0163(7) Uani 1 1 d . . . . .
N6 N 0.74959(18) 0.27361(18) 0.55610(15) 0.0158(6) Uani 1 1 d . . . . .
C1 C 0.5833(2) 0.4835(2) 0.76720(17) 0.0152(7) Uani 1 1 d . . . . .
C2 C 0.5673(2) 0.4473(2) 0.82625(17) 0.0142(7) Uani 1 1 d . . . . .
C3 C 0.6010(2) 0.3698(2) 0.84949(17) 0.0138(7) Uani 1 1 d . . . . .
H3 H 0.584954 0.349641 0.888918 0.017 Uiso 1 1 calc R U . . .
C4 C 0.5079(2) 0.4962(2) 0.85423(18) 0.0162(7) Uani 1 1 d . . . . .
C5 C 0.4631(2) 0.4810(3) 0.91250(19) 0.0231(9) Uani 1 1 d . . . . .
H5A H 0.491105 0.437857 0.937045 0.035 Uiso 1 1 calc R U . . .
H5B H 0.408788 0.461043 0.902827 0.035 Uiso 1 1 calc R U . . .
H5C H 0.459843 0.534177 0.936055 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4200(2) 0.6163(3) 0.8209(2) 0.0225(9) Uani 1 1 d . . . . .
H6A H 0.406292 0.626866 0.864163 0.034 Uiso 1 1 calc R U . . .
H6B H 0.375151 0.587491 0.800392 0.034 Uiso 1 1 calc R U . . .
H6C H 0.430725 0.670605 0.800161 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5371(2) 0.6191(2) 0.7173(2) 0.0186(8) Uani 1 1 d . . . . .
C8 C 0.5553(2) 0.7021(3) 0.7342(2) 0.0224(8) Uani 1 1 d . . . . .
H8 H 0.564537 0.716631 0.776149 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5597(2) 0.7635(3) 0.6879(2) 0.0281(9) Uani 1 1 d . . . . .
H9 H 0.571462 0.820934 0.698291 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5471(2) 0.7414(3) 0.6272(2) 0.0295(9) Uani 1 1 d . . . . .
H10 H 0.551335 0.783685 0.595965 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5284(2) 0.6588(3) 0.6109(2) 0.0269(9) Uani 1 1 d . . . . .
H11 H 0.519064 0.644621 0.568919 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5231(2) 0.5966(3) 0.6562(2) 0.0226(8) Uani 1 1 d . . . . .
H12 H 0.510256 0.539539 0.645557 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7403(2) 0.2816(2) 0.61847(17) 0.0142(7) Uani 1 1 d . . . . .
C14 C 0.75497(19) 0.1988(2) 0.64350(18) 0.0133(7) Uani 1 1 d . . . . .
C15 C 0.7593(2) 0.1799(2) 0.70752(18) 0.0151(7) Uani 1 1 d . . . . .
H15 H 0.768686 0.122921 0.720208 0.018 Uiso 1 1 calc R U . . .
C16 C 0.7701(2) 0.1447(2) 0.59416(18) 0.0156(7) Uani 1 1 d . . . . .
C17 C 0.7834(2) 0.0510(2) 0.5938(2) 0.0207(8) Uani 1 1 d . . . . .
H17A H 0.786249 0.030036 0.636299 0.031 Uiso 1 1 calc R U . . .
H17B H 0.833872 0.038151 0.572420 0.031 Uiso 1 1 calc R U . . .
H17C H 0.738826 0.023014 0.572265 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7696(3) 0.1603(3) 0.47853(19) 0.0246(9) Uani 1 1 d . . . . .
H18A H 0.789111 0.101449 0.477032 0.037 Uiso 1 1 calc R U . . .
H18B H 0.804651 0.196592 0.453497 0.037 Uiso 1 1 calc R U . . .
H18C H 0.714741 0.162677 0.462258 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7495(2) 0.3386(2) 0.50979(17) 0.0161(7) Uani 1 1 d . . . . .
C20 C 0.8216(2) 0.3658(2) 0.4852(2) 0.0232(9) Uani 1 1 d . . . . .
H20 H 0.870918 0.342975 0.499709 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8210(3) 0.4264(3) 0.4392(2) 0.0327(10) Uani 1 1 d . . . . .
H21 H 0.870271 0.445408 0.421927 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7494(3) 0.4596(3) 0.4183(2) 0.0313(10) Uani 1 1 d . . . . .
H22 H 0.749359 0.500761 0.386156 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6778(3) 0.4329(2) 0.4440(2) 0.0287(10) Uani 1 1 d . . . . .
H23 H 0.628670 0.456869 0.429971 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6768(2) 0.3716(2) 0.4900(2) 0.0211(8) Uani 1 1 d . . . . .
H24 H 0.627635 0.352808 0.507505 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6734(2) 0.2420(2) 0.84114(18) 0.0182(8) Uani 1 1 d . . . . .
H25A H 0.631488 0.200590 0.829005 0.022 Uiso 1 1 calc R U . . .
H25B H 0.676993 0.242722 0.886739 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7538(2) 0.2161(2) 0.81367(18) 0.0190(8) Uani 1 1 d . . . . .
H26A H 0.798123 0.247012 0.834294 0.023 Uiso 1 1 calc R U . . .
H26B H 0.762611 0.154226 0.818880 0.023 Uiso 1 1 calc R U . . .
Cl2 Cl 0.55481(6) 0.18673(6) 0.51319(5) 0.0257(3) Uani 1 1 d . . . . .
O3 O 0.4424(2) 0.2676(2) 0.61189(19) 0.0465(9) Uani 1 1 d . . . . .
H3A H 0.468504 0.240245 0.585288 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4797(4) 0.3462(4) 0.6224(3) 0.0576(16) Uani 1 1 d . . . . .
H27A H 0.534434 0.336784 0.637490 0.086 Uiso 1 1 calc R U . . .
H27B H 0.449069 0.378239 0.653253 0.086 Uiso 1 1 calc R U . . .
H27C H 0.481590 0.378581 0.583757 0.086 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
Zn1 O2 2.046(3) . ?
Zn1 O1 2.081(2) . ?
Zn1 N4 2.116(3) . ?
Zn1 N1 2.140(3) . ?
Zn1 Cl1 2.2720(10) . ?
O1 C1 1.257(5) . ?
O2 C13 1.263(4) . ?
N1 C3 1.283(5) . ?
N1 C25 1.468(5) . ?
N2 C4 1.339(5) . ?
N2 N3 1.392(4) . ?
N2 C6 1.458(5) . ?
N3 C1 1.374(5) . ?
N3 C7 1.429(5) . ?
N4 C15 1.283(5) . ?
N4 C26 1.451(5) . ?
N5 C16 1.335(5) . ?
N5 N6 1.389(4) . ?
N5 C18 1.455(5) . ?
N6 C13 1.366(5) . ?
N6 C19 1.431(5) . ?
C1 C2 1.425(5) . ?
C2 C4 1.391(5) . ?
C2 C3 1.432(5) . ?
C4 C5 1.486(5) . ?
C7 C8 1.388(6) . ?
C7 C12 1.390(6) . ?
C8 C9 1.394(6) . ?
C9 C10 1.377(7) . ?
C10 C11 1.380(7) . ?
C11 C12 1.387(6) . ?
C13 C14 1.430(5) . ?
C14 C16 1.389(5) . ?
C14 C15 1.420(5) . ?
C16 C17 1.489(5) . ?
C19 C20 1.381(6) . ?
C19 C24 1.385(5) . ?
C20 C21 1.377(6) . ?
C21 C22 1.378(7) . ?
C22 C23 1.382(7) . ?
C23 C24 1.387(6) . ?
C25 C26 1.520(5) . ?
O3 C27 1.401(6) . ?

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 Zn1 O1 89.57(10) . . ?
O2 Zn1 N4 89.36(11) . . ?
O1 Zn1 N4 152.59(11) . . ?
O2 Zn1 N1 143.49(11) . . ?
O1 Zn1 N1 88.64(11) . . ?
N4 Zn1 N1 76.23(11) . . ?
O2 Zn1 Cl1 107.03(8) . . ?
O1 Zn1 Cl1 99.26(8) . . ?
N4 Zn1 Cl1 107.22(9) . . ?
N1 Zn1 Cl1 109.25(9) . . ?
C1 O1 Zn1 122.1(2) . . ?
C13 O2 Zn1 123.0(2) . . ?
C3 N1 C25 117.1(3) . . ?
C3 N1 Zn1 127.7(2) . . ?
C25 N1 Zn1 115.1(2) . . ?
C4 N2 N3 108.6(3) . . ?
C4 N2 C6 126.2(3) . . ?
N3 N2 C6 121.2(3) . . ?
C1 N3 N2 109.3(3) . . ?
C1 N3 C7 127.2(3) . . ?
N2 N3 C7 122.2(3) . . ?
C15 N4 C26 120.2(3) . . ?
C15 N4 Zn1 129.0(3) . . ?
C26 N4 Zn1 110.3(2) . . ?
C16 N5 N6 108.7(3) . . ?
C16 N5 C18 128.9(3) . . ?
N6 N5 C18 120.6(3) . . ?
C13 N6 N5 109.3(3) . . ?
C13 N6 C19 128.9(3) . . ?
N5 N6 C19 121.4(3) . . ?
O1 C1 N3 122.8(3) . . ?
O1 C1 C2 131.6(3) . . ?
N3 C1 C2 105.6(3) . . ?
C4 C2 C1 107.7(3) . . ?
C4 C2 C3 126.5(3) . . ?
C1 C2 C3 125.5(3) . . ?
N1 C3 C2 121.4(3) . . ?
N2 C4 C2 108.6(3) . . ?
N2 C4 C5 121.6(3) . . ?
C2 C4 C5 129.7(3) . . ?
C8 C7 C12 121.8(4) . . ?
C8 C7 N3 120.0(4) . . ?
C12 C7 N3 118.2(4) . . ?
C7 C8 C9 118.1(4) . . ?
C10 C9 C8 120.4(4) . . ?
C9 C10 C11 121.0(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C12 C7 118.9(4) . . ?
O2 C13 N6 122.4(3) . . ?
O2 C13 C14 131.8(3) . . ?
N6 C13 C14 105.8(3) . . ?
C16 C14 C15 128.0(3) . . ?
C16 C14 C13 107.2(3) . . ?
C15 C14 C13 124.6(3) . . ?
N4 C15 C14 121.7(3) . . ?
N5 C16 C14 108.9(3) . . ?
N5 C16 C17 121.6(4) . . ?
C14 C16 C17 129.5(4) . . ?
C20 C19 C24 121.6(4) . . ?
C20 C19 N6 119.4(3) . . ?
C24 C19 N6 119.0(3) . . ?
C21 C20 C19 119.2(4) . . ?
C20 C21 C22 120.4(4) . . ?
C21 C22 C23 119.9(4) . . ?
C22 C23 C24 120.7(4) . . ?
C19 C24 C23 118.2(4) . . ?
N1 C25 C26 108.6(3) . . ?
N4 C26 C25 106.6(3) . . ?

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 N2 N3 C1 -4.5(4) . . . . ?
C6 N2 N3 C1 -163.2(3) . . . . ?
C4 N2 N3 C7 -172.5(3) . . . . ?
C6 N2 N3 C7 28.9(5) . . . . ?
C16 N5 N6 C13 2.9(4) . . . . ?
C18 N5 N6 C13 169.0(3) . . . . ?
C16 N5 N6 C19 176.0(3) . . . . ?
C18 N5 N6 C19 -17.9(5) . . . . ?
Zn1 O1 C1 N3 170.9(3) . . . . ?
Zn1 O1 C1 C2 -7.9(5) . . . . ?
N2 N3 C1 O1 -177.2(3) . . . . ?
C7 N3 C1 O1 -10.1(6) . . . . ?
N2 N3 C1 C2 1.8(4) . . . . ?
C7 N3 C1 C2 169.0(3) . . . . ?
O1 C1 C2 C4 -179.6(4) . . . . ?
N3 C1 C2 C4 1.4(4) . . . . ?
O1 C1 C2 C3 -5.1(6) . . . . ?
N3 C1 C2 C3 176.0(3) . . . . ?
C25 N1 C3 C2 -170.1(3) . . . . ?
Zn1 N1 C3 C2 12.5(5) . . . . ?
C4 C2 C3 N1 176.1(3) . . . . ?
C1 C2 C3 N1 2.5(5) . . . . ?
N3 N2 C4 C2 5.4(4) . . . . ?
C6 N2 C4 C2 162.7(3) . . . . ?
N3 N2 C4 C5 -171.6(3) . . . . ?
C6 N2 C4 C5 -14.3(6) . . . . ?
C1 C2 C4 N2 -4.2(4) . . . . ?
C3 C2 C4 N2 -178.7(3) . . . . ?
C1 C2 C4 C5 172.4(4) . . . . ?
C3 C2 C4 C5 -2.1(6) . . . . ?
C1 N3 C7 C8 -116.1(4) . . . . ?
N2 N3 C7 C8 49.6(5) . . . . ?
C1 N3 C7 C12 62.2(5) . . . . ?
N2 N3 C7 C12 -132.1(4) . . . . ?
C12 C7 C8 C9 -0.2(5) . . . . ?
N3 C7 C8 C9 178.1(3) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 C11 1.3(6) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C7 0.0(5) . . . . ?
C8 C7 C12 C11 0.6(5) . . . . ?
N3 C7 C12 C11 -177.7(3) . . . . ?
Zn1 O2 C13 N6 -175.6(2) . . . . ?
Zn1 O2 C13 C14 3.7(5) . . . . ?
N5 N6 C13 O2 178.8(3) . . . . ?
C19 N6 C13 O2 6.3(6) . . . . ?
N5 N6 C13 C14 -0.6(4) . . . . ?
C19 N6 C13 C14 -173.1(3) . . . . ?
O2 C13 C14 C16 178.9(4) . . . . ?
N6 C13 C14 C16 -1.7(4) . . . . ?
O2 C13 C14 C15 -5.8(6) . . . . ?
N6 C13 C14 C15 173.6(3) . . . . ?
C26 N4 C15 C14 178.7(3) . . . . ?
Zn1 N4 C15 C14 7.7(5) . . . . ?
C16 C14 C15 N4 173.6(3) . . . . ?
C13 C14 C15 N4 -0.7(5) . . . . ?
N6 N5 C16 C14 -4.0(4) . . . . ?
C18 N5 C16 C14 -168.5(3) . . . . ?
N6 N5 C16 C17 175.0(3) . . . . ?
C18 N5 C16 C17 10.4(6) . . . . ?
C15 C14 C16 N5 -171.6(3) . . . . ?
C13 C14 C16 N5 3.5(4) . . . . ?
C15 C14 C16 C17 9.6(6) . . . . ?
C13 C14 C16 C17 -175.3(3) . . . . ?
C13 N6 C19 C20 102.3(4) . . . . ?
N5 N6 C19 C20 -69.4(5) . . . . ?
C13 N6 C19 C24 -78.8(5) . . . . ?
N5 N6 C19 C24 109.5(4) . . . . ?
C24 C19 C20 C21 -0.9(6) . . . . ?
N6 C19 C20 C21 178.0(4) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
C21 C22 C23 C24 -1.3(6) . . . . ?
C20 C19 C24 C23 0.5(6) . . . . ?
N6 C19 C24 C23 -178.3(3) . . . . ?
C22 C23 C24 C19 0.6(6) . . . . ?
C3 N1 C25 C26 -159.5(3) . . . . ?
Zn1 N1 C25 C26 18.2(4) . . . . ?
C15 N4 C26 C25 -120.1(3) . . . . ?
Zn1 N4 C26 C25 52.4(3) . . . . ?
N1 C25 C26 N4 -44.8(4) . . . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.212



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, Diethyl Ether'
_chemical_properties_physical    Efflorescent,Light-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mo_wrm012_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2353558'
loop_
_audit_author_name
_audit_author_address
'Todd Reynolds'
;College of William and Mary
United States of America
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'Diaqua Iron (III) N,N?- bis(4-antipyrlmethylidene)ethylenediamine trinitrate'
_chemical_name_common            'FeBAME (NO3)3'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 Fe N6 O4, C3.5 H5, 3(N O3)'
_chemical_formula_sum            'C29.50 H35.50 Fe N9 O13'
_chemical_formula_weight         780.02

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.8121(5)
_cell_length_b                   14.4735(7)
_cell_length_c                   15.1409(7)
_cell_angle_alpha                115.034(2)
_cell_angle_beta                 94.913(2)
_cell_angle_gamma                104.992(2)
_cell_volume                     1834.57(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9480
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.02

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             811
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.485
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         Imus
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            75172
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         26.024
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7168
_reflns_number_gt                6579
_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       'APEX5 (Bruker AXS, 2023)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 2022.2.2 (CCDC, 2022)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.3250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7168
_refine_ls_number_parameters     523
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_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 0.75018(2) 0.48902(2) 0.79842(2) 0.01963(8) Uani 1 1 d . . . . .
O1 O 0.61393(12) 0.38774(9) 0.66838(8) 0.0222(2) Uani 1 1 d . . . . .
O2 O 0.88749(12) 0.58089(10) 0.75880(9) 0.0228(2) Uani 1 1 d . . . . .
O3 O 0.88761(14) 0.40372(11) 0.78081(11) 0.0309(3) Uani 1 1 d D . . . .
H1C H 0.860(3) 0.3350(14) 0.7751(19) 0.046 Uiso 1 1 d D U . . .
H1D H 0.972(2) 0.4195(19) 0.7605(18) 0.046 Uiso 1 1 d D U . . .
O4 O 0.61439(13) 0.57799(10) 0.82118(9) 0.0242(3) Uani 1 1 d D . . . .
H1A H 0.5205(18) 0.5489(17) 0.7846(15) 0.036 Uiso 1 1 d D U . . .
H1B H 0.623(2) 0.6326(15) 0.8830(13) 0.036 Uiso 1 1 d D U . . .
O5 O 0.12683(14) 0.40305(12) 0.70765(10) 0.0362(3) Uani 1 1 d . . . . .
O6 O 0.24470(16) 0.56465(11) 0.82527(10) 0.0348(3) Uani 1 1 d . . . . .
O7 O 0.34540(13) 0.48367(11) 0.70633(9) 0.0294(3) Uani 1 1 d . . . . .
O8 O 0.36694(15) 0.27661(10) 0.99838(9) 0.0295(3) Uani 1 1 d . . . . .
O9 O 0.44519(17) 0.18500(13) 1.06137(11) 0.0407(3) Uani 1 1 d . . . . .
O10 O 0.41193(15) 0.13237(11) 0.90209(10) 0.0333(3) Uani 1 1 d . . . . .
O11 O 0.1697(2) 0.77897(12) 0.21455(11) 0.0470(4) Uani 1 1 d . . . . .
O12A O 0.2487(17) 0.8322(5) 0.3687(5) 0.267(8) Uani 0.560(7) 1 d . . P A 1
O13A O 0.2147(6) 0.9437(3) 0.3209(4) 0.0803(15) Uani 0.560(7) 1 d . . P A 1
N9A N 0.2068(8) 0.8517(3) 0.3008(4) 0.0604(15) Uani 0.560(7) 1 d . . P A 1
O12B O 0.1105(7) 0.8461(5) 0.3516(4) 0.083(2) Uani 0.440(7) 1 d . . P A 2
O13B O 0.1471(7) 0.9391(3) 0.2716(5) 0.0632(19) Uani 0.440(7) 1 d . . P A 2
N9B N 0.1429(7) 0.8566(4) 0.2764(4) 0.0390(13) Uani 0.440(7) 1 d . . P A 2
N1 N 0.38752(15) 0.26656(11) 0.57647(11) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.26856(16) 0.20549(13) 0.59372(12) 0.0290(3) Uani 1 1 d . . . . .
N3 N 0.64420(16) 0.40133(12) 0.86701(11) 0.0242(3) Uani 1 1 d . . . . .
N4 N 1.09305(15) 0.71885(11) 0.78629(11) 0.0218(3) Uani 1 1 d . . . . .
N5 N 1.20021(15) 0.79983(11) 0.86805(11) 0.0235(3) Uani 1 1 d . . . . .
N6 N 0.85562(15) 0.59047(12) 0.95191(10) 0.0236(3) Uani 1 1 d . . . . .
N7 N 0.23908(16) 0.48481(12) 0.74768(10) 0.0241(3) Uani 1 1 d . . . . .
N8 N 0.40911(16) 0.19676(12) 0.98774(11) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.38836(18) 0.26825(14) 0.48233(12) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.38136(18) 0.35933(14) 0.47530(13) 0.0240(3) Uani 1 1 d . . . . .
H2 H 0.374038 0.419537 0.531409 0.029 Uiso 1 1 calc R U . . .
C3 C 0.38530(19) 0.36062(16) 0.38426(14) 0.0295(4) Uani 1 1 d . . . . .
H3 H 0.382079 0.422639 0.377954 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3939(2) 0.27161(17) 0.30270(14) 0.0333(4) Uani 1 1 d . . . . .
H4 H 0.396784 0.272916 0.240667 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3984(2) 0.18138(17) 0.31102(15) 0.0383(5) Uani 1 1 d . . . . .
H5 H 0.402470 0.120228 0.254381 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3968(2) 0.17911(15) 0.40182(14) 0.0327(4) Uani 1 1 d . . . . .
H6 H 0.401554 0.117425 0.408235 0.039 Uiso 1 1 calc R U . . .
C7 C 0.49236(18) 0.32270(13) 0.66147(12) 0.0214(3) Uani 1 1 d . . . . .
C8 C 0.4384(2) 0.29341(15) 0.73307(13) 0.0272(4) Uani 1 1 d . . . . .
C9 C 0.2981(2) 0.22154(17) 0.68734(14) 0.0336(4) Uani 1 1 d . . . . .
C10 C 0.5179(2) 0.32960(15) 0.83148(13) 0.0277(4) Uani 1 1 d . . . . .
H10 H 0.476296 0.299842 0.871941 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1897(3) 0.1713(2) 0.73116(18) 0.0530(7) Uani 1 1 d . . . . .
H11A H 0.237169 0.183768 0.796703 0.080 Uiso 1 1 calc R U . . .
H11B H 0.148302 0.093579 0.686688 0.080 Uiso 1 1 calc R U . . .
H11C H 0.112466 0.203728 0.738861 0.080 Uiso 1 1 calc R U . . .
C12 C 0.1353(2) 0.14113(17) 0.51723(15) 0.0353(4) Uani 1 1 d . . . . .
H12A H 0.056954 0.119524 0.547708 0.053 Uiso 1 1 calc R U . . .
H12B H 0.148787 0.076617 0.465914 0.053 Uiso 1 1 calc R U . . .
H12C H 0.110442 0.183876 0.486540 0.053 Uiso 1 1 calc R U . . .
C13 C 0.99691(17) 0.66184(13) 0.81906(12) 0.0207(3) Uani 1 1 d . . . . .
C14 C 1.16996(18) 0.79661(14) 0.95097(13) 0.0239(3) Uani 1 1 d . . . . .
C15 C 1.04355(18) 0.70957(14) 0.92408(12) 0.0222(3) Uani 1 1 d . . . . .
C16 C 0.97136(18) 0.67272(14) 0.98710(13) 0.0235(3) Uani 1 1 d . . . . .
H16 H 1.010249 0.710256 1.057198 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7229(2) 0.43414(16) 0.96793(13) 0.0286(4) Uani 1 1 d . . . . .
H17A H 0.800991 0.401830 0.964260 0.034 Uiso 1 1 calc R U . . .
H17B H 0.656279 0.409477 1.004954 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7866(2) 0.55665(16) 1.02084(13) 0.0277(4) Uani 1 1 d . . . . .
H18A H 0.709294 0.588844 1.039414 0.033 Uiso 1 1 calc R U . . .
H18B H 0.859002 0.581122 1.082592 0.033 Uiso 1 1 calc R U . . .
C19 C 1.10613(18) 0.68745(13) 0.68488(13) 0.0221(3) Uani 1 1 d . . . . .
C20 C 1.22599(19) 0.66001(14) 0.65505(14) 0.0264(4) Uani 1 1 d . . . . .
H20 H 1.301039 0.663417 0.701504 0.032 Uiso 1 1 calc R U . . .
C21 C 1.2337(2) 0.62748(16) 0.55579(15) 0.0316(4) Uani 1 1 d . . . . .
H21 H 1.315837 0.610018 0.534097 0.038 Uiso 1 1 calc R U . . .
C22 C 1.1220(2) 0.62034(17) 0.48817(15) 0.0349(4) Uani 1 1 d . . . . .
H22 H 1.127851 0.597909 0.420288 0.042 Uiso 1 1 calc R U . . .
C23 C 1.0022(2) 0.64568(17) 0.51900(15) 0.0346(4) Uani 1 1 d . . . . .
H23 H 0.924866 0.638867 0.471905 0.042 Uiso 1 1 calc R U . . .
C24 C 0.99421(19) 0.68102(15) 0.61834(14) 0.0286(4) Uani 1 1 d . . . . .
H24 H 0.913255 0.700470 0.640292 0.034 Uiso 1 1 calc R U . . .
C25 C 1.30619(19) 0.88596(15) 0.85923(15) 0.0287(4) Uani 1 1 d . . . . .
H25A H 1.325009 0.954575 0.919364 0.043 Uiso 1 1 calc R U . . .
H25B H 1.267921 0.891610 0.800436 0.043 Uiso 1 1 calc R U . . .
H25C H 1.396506 0.869297 0.851996 0.043 Uiso 1 1 calc R U . . .
C26 C 1.2591(2) 0.88009(15) 1.05152(14) 0.0307(4) Uani 1 1 d . . . . .
H26A H 1.222721 0.862483 1.102713 0.046 Uiso 1 1 calc R U . . .
H26B H 1.253206 0.950763 1.063164 0.046 Uiso 1 1 calc R U . . .
H26C H 1.360042 0.882034 1.054962 0.046 Uiso 1 1 calc R U . . .
C31 C 1.0177(3) 1.0311(2) 0.1020(3) 0.0646(8) Uani 1 1 d . . . . .
C32 C 0.9247(3) 0.9301(2) 0.0334(3) 0.0651(9) Uani 1 1 d . . . . .
H32 H 0.873160 0.881863 0.055607 0.078 Uiso 1 1 calc R U . . .
C33 C 0.9072(3) 0.8999(2) -0.0667(3) 0.0653(9) Uani 1 1 d . . . . .
H33 H 0.842641 0.830578 -0.113376 0.078 Uiso 1 1 calc R U . . .
C27 C 1.0296(5) 1.0549(4) 0.1985(5) 0.0572(14) Uani 0.5 1 d . . P . .
H27A H 1.080240 1.132342 0.240276 0.086 Uiso 0.5 1 calc R U P . .
H27B H 1.084352 1.013908 0.214149 0.086 Uiso 0.5 1 calc R U P . .
H27C H 0.932847 1.036050 0.211727 0.086 Uiso 0.5 1 calc R U P . .


_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 1.9570(12) . ?
Fe1 O1 1.9763(12) . ?
Fe1 O3 2.0144(13) . ?
Fe1 O4 2.0355(12) . ?
Fe1 N3 2.0947(14) . ?
Fe1 N6 2.1310(15) . ?
O1 C7 1.278(2) . ?
O2 C13 1.279(2) . ?
O3 H1C 0.924(16) . ?
O3 H1D 0.913(16) . ?
O4 H1A 0.920(16) . ?
O4 H1B 0.914(15) . ?
O5 N7 1.259(2) . ?
O6 N7 1.235(2) . ?
O7 N7 1.2620(19) . ?
O8 N8 1.278(2) . ?
O9 N8 1.233(2) . ?
O10 N8 1.244(2) . ?
O11 N9A 1.227(5) . ?
O11 N9B 1.229(5) . ?
O12A N9A 1.240(7) . ?
O13A N9A 1.213(6) . ?
O12B N9B 1.267(7) . ?
O13B N9B 1.217(7) . ?
N1 C7 1.353(2) . ?
N1 N2 1.388(2) . ?
N1 C1 1.437(2) . ?
N2 C9 1.328(2) . ?
N2 C12 1.455(2) . ?
N3 C10 1.285(2) . ?
N3 C17 1.466(2) . ?
N4 C13 1.357(2) . ?
N4 N5 1.387(2) . ?
N4 C19 1.433(2) . ?
N5 C14 1.331(2) . ?
N5 C25 1.465(2) . ?
N6 C16 1.285(2) . ?
N6 C18 1.473(2) . ?
C1 C6 1.378(3) . ?
C1 C2 1.385(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.416(2) . ?
C8 C9 1.393(3) . ?
C8 C10 1.426(3) . ?
C9 C11 1.493(3) . ?
C10 H10 0.9500 . ?
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 C15 1.413(2) . ?
C14 C15 1.401(2) . ?
C14 C26 1.487(2) . ?
C15 C16 1.431(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.522(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.381(2) . ?
C19 C20 1.388(2) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C27 1.338(7) . ?
C31 C32 1.382(4) . ?
C31 C33 1.401(4) 2_775 ?
C32 C33 1.369(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 O1 100.49(5) . . ?
O2 Fe1 O3 86.53(5) . . ?
O1 Fe1 O3 95.49(5) . . ?
O2 Fe1 O4 93.67(5) . . ?
O1 Fe1 O4 86.34(5) . . ?
O3 Fe1 O4 178.09(6) . . ?
O2 Fe1 N3 166.81(5) . . ?
O1 Fe1 N3 91.34(5) . . ?
O3 Fe1 N3 86.55(6) . . ?
O4 Fe1 N3 92.87(5) . . ?
O2 Fe1 N6 90.89(5) . . ?
O1 Fe1 N6 167.14(5) . . ?
O3 Fe1 N6 91.13(6) . . ?
O4 Fe1 N6 86.98(5) . . ?
N3 Fe1 N6 78.03(6) . . ?
C7 O1 Fe1 122.04(10) . . ?
C13 O2 Fe1 124.40(11) . . ?
Fe1 O3 H1C 122.2(15) . . ?
Fe1 O3 H1D 123.5(15) . . ?
H1C O3 H1D 112(2) . . ?
Fe1 O4 H1A 121.6(14) . . ?
Fe1 O4 H1B 120.9(14) . . ?
H1A O4 H1B 110.8(19) . . ?
O13A N9A O11 122.1(5) . . ?
O13A N9A O12A 119.0(5) . . ?
O11 N9A O12A 118.7(5) . . ?
O13B N9B O11 126.5(5) . . ?
O13B N9B O12B 119.6(5) . . ?
O11 N9B O12B 114.0(5) . . ?
C7 N1 N2 108.80(13) . . ?
C7 N1 C1 128.61(14) . . ?
N2 N1 C1 122.55(14) . . ?
C9 N2 N1 109.07(15) . . ?
C9 N2 C12 129.51(16) . . ?
N1 N2 C12 121.34(14) . . ?
C10 N3 C17 119.75(15) . . ?
C10 N3 Fe1 126.25(12) . . ?
C17 N3 Fe1 113.85(11) . . ?
C13 N4 N5 108.37(13) . . ?
C13 N4 C19 126.68(14) . . ?
N5 N4 C19 123.24(13) . . ?
C14 N5 N4 109.29(14) . . ?
C14 N5 C25 128.19(15) . . ?
N4 N5 C25 121.11(14) . . ?
C16 N6 C18 119.41(15) . . ?
C16 N6 Fe1 126.71(12) . . ?
C18 N6 Fe1 113.85(11) . . ?
O6 N7 O5 120.78(15) . . ?
O6 N7 O7 120.72(15) . . ?
O5 N7 O7 118.49(15) . . ?
O9 N8 O10 121.77(16) . . ?
O9 N8 O8 119.92(15) . . ?
O10 N8 O8 118.31(15) . . ?
C6 C1 C2 122.04(16) . . ?
C6 C1 N1 118.81(16) . . ?
C2 C1 N1 119.14(15) . . ?
C1 C2 C3 118.47(17) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 120.11(18) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.38(17) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.40(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.58(18) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
O1 C7 N1 122.77(15) . . ?
O1 C7 C8 130.53(16) . . ?
N1 C7 C8 106.71(15) . . ?
C9 C8 C7 106.94(16) . . ?
C9 C8 C10 127.97(16) . . ?
C7 C8 C10 125.05(17) . . ?
N2 C9 C8 108.44(16) . . ?
N2 C9 C11 122.47(18) . . ?
C8 C9 C11 129.03(18) . . ?
N3 C10 C8 121.86(16) . . ?
N3 C10 H10 119.1 . . ?
C8 C10 H10 119.1 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N4 121.69(15) . . ?
O2 C13 C15 130.94(15) . . ?
N4 C13 C15 107.38(15) . . ?
N5 C14 C15 108.39(15) . . ?
N5 C14 C26 121.40(16) . . ?
C15 C14 C26 130.11(16) . . ?
C14 C15 C13 106.52(15) . . ?
C14 C15 C16 128.71(16) . . ?
C13 C15 C16 124.77(16) . . ?
N6 C16 C15 122.09(16) . . ?
N6 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
N3 C17 C18 107.63(14) . . ?
N3 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
N3 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
N6 C18 C17 107.99(14) . . ?
N6 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
N6 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C24 C19 C20 121.87(16) . . ?
C24 C19 N4 118.18(15) . . ?
C20 C19 N4 119.89(15) . . ?
C21 C20 C19 118.44(17) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C20 120.29(17) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.29(18) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.27(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 118.80(17) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C26 H26A 109.5 . . ?
C14 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C14 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C31 C32 116.4(4) . . ?
C27 C31 C33 124.9(4) . 2_775 ?
C32 C31 C33 118.7(3) . 2_775 ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C31 121.6(3) . 2_775 ?
C32 C33 H33 119.2 . . ?
C31 C33 H33 119.2 2_775 . ?
C31 C27 H27A 109.5 . . ?
C31 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C31 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 N2 C9 -0.8(2) . . . . ?
C1 N1 N2 C9 -178.79(16) . . . . ?
C7 N1 N2 C12 176.44(17) . . . . ?
C1 N1 N2 C12 -1.5(3) . . . . ?
C13 N4 N5 C14 -2.13(18) . . . . ?
C19 N4 N5 C14 -168.12(15) . . . . ?
C13 N4 N5 C25 -169.66(15) . . . . ?
C19 N4 N5 C25 24.4(2) . . . . ?
C7 N1 C1 C6 109.4(2) . . . . ?
N2 N1 C1 C6 -73.0(2) . . . . ?
C7 N1 C1 C2 -70.2(2) . . . . ?
N2 N1 C1 C2 107.33(19) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
N1 C1 C2 C3 178.69(15) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
N1 C1 C6 C5 -179.68(17) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
Fe1 O1 C7 N1 168.19(12) . . . . ?
Fe1 O1 C7 C8 -12.1(3) . . . . ?
N2 N1 C7 O1 -178.65(15) . . . . ?
C1 N1 C7 O1 -0.8(3) . . . . ?
N2 N1 C7 C8 1.60(19) . . . . ?
C1 N1 C7 C8 179.43(16) . . . . ?
O1 C7 C8 C9 178.47(18) . . . . ?
N1 C7 C8 C9 -1.8(2) . . . . ?
O1 C7 C8 C10 -3.4(3) . . . . ?
N1 C7 C8 C10 176.28(17) . . . . ?
N1 N2 C9 C8 -0.4(2) . . . . ?
C12 N2 C9 C8 -177.32(19) . . . . ?
N1 N2 C9 C11 177.1(2) . . . . ?
C12 N2 C9 C11 0.1(4) . . . . ?
C7 C8 C9 N2 1.3(2) . . . . ?
C10 C8 C9 N2 -176.67(19) . . . . ?
C7 C8 C9 C11 -175.9(2) . . . . ?
C10 C8 C9 C11 6.1(4) . . . . ?
C17 N3 C10 C8 -178.68(17) . . . . ?
Fe1 N3 C10 C8 6.1(3) . . . . ?
C9 C8 C10 N3 -175.8(2) . . . . ?
C7 C8 C10 N3 6.5(3) . . . . ?
Fe1 O2 C13 N4 176.16(11) . . . . ?
Fe1 O2 C13 C15 -3.9(2) . . . . ?
N5 N4 C13 O2 -178.96(14) . . . . ?
C19 N4 C13 O2 -13.6(3) . . . . ?
N5 N4 C13 C15 1.11(17) . . . . ?
C19 N4 C13 C15 166.48(15) . . . . ?
N4 N5 C14 C15 2.26(19) . . . . ?
C25 N5 C14 C15 168.66(16) . . . . ?
N4 N5 C14 C26 -174.54(15) . . . . ?
C25 N5 C14 C26 -8.1(3) . . . . ?
N5 C14 C15 C13 -1.54(19) . . . . ?
C26 C14 C15 C13 174.89(17) . . . . ?
N5 C14 C15 C16 178.44(16) . . . . ?
C26 C14 C15 C16 -5.1(3) . . . . ?
O2 C13 C15 C14 -179.69(17) . . . . ?
N4 C13 C15 C14 0.23(18) . . . . ?
O2 C13 C15 C16 0.3(3) . . . . ?
N4 C13 C15 C16 -179.76(15) . . . . ?
C18 N6 C16 C15 179.97(15) . . . . ?
Fe1 N6 C16 C15 2.3(2) . . . . ?
C14 C15 C16 N6 -179.50(17) . . . . ?
C13 C15 C16 N6 0.5(3) . . . . ?
C10 N3 C17 C18 -135.17(17) . . . . ?
Fe1 N3 C17 C18 40.59(17) . . . . ?
C16 N6 C18 C17 -145.07(16) . . . . ?
Fe1 N6 C18 C17 32.89(17) . . . . ?
N3 C17 C18 N6 -46.45(18) . . . . ?
C13 N4 C19 C24 67.0(2) . . . . ?
N5 N4 C19 C24 -129.65(17) . . . . ?
C13 N4 C19 C20 -110.20(19) . . . . ?
N5 N4 C19 C20 53.1(2) . . . . ?
C24 C19 C20 C21 1.4(3) . . . . ?
N4 C19 C20 C21 178.47(16) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 1.6(3) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
N4 C19 C24 C23 -176.88(16) . . . . ?
C22 C23 C24 C19 -1.8(3) . . . . ?
C27 C31 C32 C33 -179.8(3) . . . . ?
C33 C31 C32 C33 -0.4(4) 2_775 . . . ?
C31 C32 C33 C31 0.4(4) . . . 2_775 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H1C O11 0.924(16) 1.676(17) 2.590(2) 169(2) 2_666 yes
O3 H1C O12A^a 0.924(16) 2.35(2) 3.025(6) 129(2) 2_666 yes
O3 H1C N9A^a 0.924(16) 2.319(18) 3.197(5) 158(2) 2_666 yes
O3 H1C O12B^b 0.924(16) 2.62(2) 3.317(6) 132.6(19) 2_666 yes
O3 H1C N9B^b 0.924(16) 2.534(19) 3.412(6) 159(2) 2_666 yes
O3 H1D O5 0.913(16) 1.803(18) 2.6805(18) 161(2) 1_655 yes
O3 H1D N7 0.913(16) 2.603(17) 3.4962(19) 166(2) 1_655 yes
O4 H1A O7 0.920(16) 1.764(16) 2.6822(18) 175(2) . yes
O4 H1A N7 0.920(16) 2.602(17) 3.4752(19) 158.6(18) . yes
O4 H1B O8 0.914(15) 1.693(16) 2.6029(18) 174(2) 2_667 yes
O4 H1B N8 0.914(15) 2.538(17) 3.402(2) 157.9(19) 2_667 yes
C2 H2 O7 0.95 2.48 3.288(2) 143.3 . yes
C6 H6 O13A^a 0.95 2.41 3.041(4) 123.4 1_545 yes
C10 H10 O8 0.95 2.37 3.296(2) 163.2 . yes
C10 H10 O10 0.95 2.58 3.407(2) 145.2 . yes
C11 H11C O12B^b 0.98 2.24 3.004(7) 134.0 2_566 yes
C11 H11C N9B^b 0.98 2.39 3.169(7) 136.5 2_566 yes
C12 H12A O12B^b 0.98 2.34 3.246(5) 153.2 2_566 yes
C12 H12B O13A^a 0.98 2.50 3.459(5) 166.0 1_545 yes
C16 H16 O11 0.95 2.38 3.292(2) 160.6 1_656 yes
C17 H17B O6 0.99 2.50 3.112(2) 119.6 2_667 yes
C18 H18A O8 0.99 2.51 3.253(2) 131.5 2_667 yes
C25 H25A O10 0.98 2.62 3.198(2) 117.5 1_665 yes
C25 H25C O9 0.98 2.43 3.208(2) 136.0 2_767 yes
C26 H26A O11 0.98 2.48 3.430(3) 163.0 1_656 yes
C26 H26A O13B^b 0.98 2.58 3.428(6) 144.4 1_656 yes
C26 H26C O10 0.98 2.36 3.312(2) 163.0 2_767 yes

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.050




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, Toluene'
_chemical_properties_physical    Air-sensitive
