# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_2018-12-05-32dj-9
_database_code_depnum_ccdc_archive 'CCDC 1911662'
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 Cd Fe2 N24 O12, 4(C4 H9 N O), 3(H2 O)'
_chemical_formula_sum            'C60 H74 Cd Fe2 N28 O19'
_chemical_formula_weight         1715.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe'
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'
Cd Cd 0.1185 4.6533 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.80010(10)
_cell_length_b                   14.22150(10)
_cell_length_c                   19.6539(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.4610(10)
_cell_angle_gamma                90
_cell_volume                     3561.49(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15290
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.8880
_cell_measurement_theta_min      3.8630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23014
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.964
_diffrn_reflns_theta_min         3.843
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  21.00   0.50    0.08    --  -46.37  88.00 178.00  192
  2  ω    -25.00  51.00   0.50    0.08    --   46.37 -88.00  62.00  152
  3  ω    -67.00 -41.00   0.50    0.25    -- -102.00  88.00 178.00   52
  4  ω   -150.00-125.00   0.50    0.25    -- -102.00 -88.00  62.00   50
  5  ω     59.00 135.00   0.50    0.25    --  107.00 -88.00  62.00  152
  6  ω     81.00 178.00   0.50    0.25    --  107.00  88.00 178.00  194
  7  ω   -106.00 -72.00   0.50    0.08    --  -46.37-125.00-150.00   68
  8  ω    -26.00  56.00   0.50    0.08    --   46.37 -37.00 -60.00  164
  9  ω    -61.00 -32.00   0.50    0.25    -- -102.00  45.00  30.00   58
 10  ω    -67.00 -27.00   0.50    0.25    -- -102.00  30.00  30.00   80
 11  ω     34.00  60.00   0.50    0.25    --  107.00 -61.00 -90.00   52
 12  ω     35.00  79.00   0.50    0.25    --  107.00 -45.00  90.00   88
 13  ω     45.00 108.00   0.50    0.25    --  107.00 -94.00 -60.00  126
 14  ω     36.00  76.00   0.50    0.25    --  107.00 -45.00  30.00   80
 15  ω     94.00 125.00   0.50    0.25    --  107.00 -61.00-120.00   62
 16  ω     46.00  79.00   0.50    0.25    --  107.00 -45.00  60.00   66
 17  ω     34.00  71.00   0.50    0.25    --  107.00 -30.00 120.00   74
 18  ω     88.00 125.00   0.50    0.25    --  107.00 -61.00 -90.00   74
 19  ω     36.00  61.00   0.50    0.25    --  107.00 -45.00 120.00   50
 20  ω     41.00  79.00   0.50    0.25    --  107.00 -61.00-120.00   76
 21  ω     43.00  68.00   0.50    0.25    --  107.00 -30.00  90.00   50
 22  ω     32.00  57.00   0.50    0.25    --  107.00 -30.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1015832000
_diffrn_orient_matrix_UB_12      -0.0493934000
_diffrn_orient_matrix_UB_13      0.0293247000
_diffrn_orient_matrix_UB_21      0.0254036000
_diffrn_orient_matrix_UB_22      0.0837430000
_diffrn_orient_matrix_UB_23      0.0485046000
_diffrn_orient_matrix_UB_31      -0.0604146000
_diffrn_orient_matrix_UB_32      -0.0477769000
_diffrn_orient_matrix_UB_33      0.0546719000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6851
_reflns_number_total             7251
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+10.4841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
4.a Riding coordinates:
 O2(H2), O4(H4), O5(H5A,H5B), O6(H6A,H6B), O9(H9A,H9B), O10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19), C21(H21)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33717(4) 0.21179(4) 0.47091(3) 0.02025(15) Uani 1 1 d . . . . .
Cd1 Cd 0.0000 0.5000 0.5000 0.02046(12) Uani 1 2 d S T P . .
O1 O 0.35351(19) 0.08233(18) 0.49247(14) 0.0263(5) Uani 1 1 d . . . . .
O2 O -0.1601(2) 0.1441(2) 0.61776(17) 0.0386(7) Uani 1 1 d . . . . .
H2 H -0.1581 0.2013 0.6041 0.046 Uiso 1 1 d R . . . .
O3 O 0.2987(2) 0.18137(19) 0.37682(13) 0.0266(5) Uani 1 1 d . . . . .
O4 O 0.8413(2) 0.3012(2) 0.35070(15) 0.0345(7) Uani 1 1 d . . . . .
H4 H 0.8800 0.3318 0.3249 0.041 Uiso 1 1 d R . . . .
O5 O 0.0946(2) 0.6399(2) 0.51617(14) 0.0310(6) Uani 1 1 d . . . . .
H5A H 0.1381 0.6632 0.4899 0.037 Uiso 1 1 d R . . . .
H5B H 0.1199 0.6564 0.5566 0.037 Uiso 1 1 d R . . . .
O6 O -0.0500(2) 0.5379(2) 0.38826(13) 0.0286(6) Uani 1 1 d . . . . .
H6A H -0.1179 0.5372 0.3811 0.034 Uiso 1 1 d R . . . .
H6B H -0.0250 0.4968 0.3623 0.034 Uiso 1 1 d R . . . .
N1 N 0.2795(2) 0.3355(2) 0.45525(16) 0.0224(6) Uani 1 1 d . . . . .
N2 N 0.2986(2) 0.4181(2) 0.42617(16) 0.0251(6) Uani 1 1 d . . . . .
N3 N 0.2174(2) 0.4726(2) 0.43206(16) 0.0257(6) Uani 1 1 d . . . . .
N4 N 0.1442(2) 0.4262(2) 0.46532(16) 0.0233(6) Uani 1 1 d . . . . .
N5 N 0.1398(2) 0.2667(2) 0.50943(16) 0.0238(6) Uani 1 1 d . . . . .
N6 N 0.2046(2) 0.1961(2) 0.50698(16) 0.0224(6) Uani 1 1 d . . . . .
N7 N 0.4149(2) 0.2469(2) 0.55541(15) 0.0212(6) Uani 1 1 d . . . . .
N8 N 0.4052(2) 0.2594(2) 0.62237(16) 0.0240(6) Uani 1 1 d . . . . .
N9 N 0.4981(3) 0.2821(2) 0.65184(16) 0.0248(6) Uani 1 1 d . . . . .
N10 N 0.5703(2) 0.2860(2) 0.60495(15) 0.0230(6) Uani 1 1 d . . . . .
N11 N 0.5524(2) 0.2566(2) 0.48237(15) 0.0207(6) Uani 1 1 d . . . . .
N12 N 0.4724(2) 0.2323(2) 0.43984(15) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.1843(3) 0.3424(3) 0.47839(18) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.1863(3) 0.1091(3) 0.53094(19) 0.0242(7) Uani 1 1 d . . . . .
C3 C 0.2720(3) 0.0487(3) 0.51931(19) 0.0246(7) Uani 1 1 d . . . . .
C4 C 0.2665(3) -0.0483(3) 0.5364(2) 0.0283(8) Uani 1 1 d . . . . .
H4A H 0.3217 -0.0886 0.5296 0.034 Uiso 1 1 calc R . . . .
C5 C 0.1788(3) -0.0809(3) 0.5629(2) 0.0308(8) Uani 1 1 d . . . . .
H5 H 0.1749 -0.1446 0.5729 0.037 Uiso 1 1 calc R . . . .
C6 C 0.0927(3) -0.0220(3) 0.5760(2) 0.0275(8) Uani 1 1 d . . . . .
C7 C 0.0034(3) -0.0596(3) 0.6035(2) 0.0319(8) Uani 1 1 d . . . . .
H7 H 0.0010 -0.1237 0.6128 0.038 Uiso 1 1 calc R . . . .
C8 C -0.0791(3) -0.0039(3) 0.6165(2) 0.0331(9) Uani 1 1 d . . . . .
H8 H -0.1374 -0.0299 0.6342 0.040 Uiso 1 1 calc R . . . .
C9 C -0.0757(3) 0.0928(3) 0.6029(2) 0.0304(8) Uani 1 1 d . . . . .
C10 C 0.0094(3) 0.1329(3) 0.57494(19) 0.0266(8) Uani 1 1 d . . . . .
H10 H 0.0098 0.1969 0.5652 0.032 Uiso 1 1 calc R . . . .
C11 C 0.0955(3) 0.0758(3) 0.56128(19) 0.0242(7) Uani 1 1 d . . . . .
C12 C 0.5162(3) 0.2635(2) 0.54623(18) 0.0202(7) Uani 1 1 d . . . . .
C13 C 0.4771(3) 0.2219(2) 0.37111(18) 0.0213(7) Uani 1 1 d . . . . .
C14 C 0.3768(3) 0.1931(3) 0.33970(19) 0.0251(7) Uani 1 1 d . . . . .
C15 C 0.3650(3) 0.1767(3) 0.2683(2) 0.0307(8) Uani 1 1 d . . . . .
H15 H 0.3006 0.1578 0.2467 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4491(3) 0.1890(3) 0.2317(2) 0.0317(9) Uani 1 1 d . . . . .
H16 H 0.4404 0.1772 0.1850 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5495(3) 0.2187(3) 0.26101(19) 0.0272(8) Uani 1 1 d . . . . .
C18 C 0.6337(3) 0.2308(3) 0.2206(2) 0.0317(9) Uani 1 1 d . . . . .
H18 H 0.6232 0.2194 0.1739 0.038 Uiso 1 1 calc R . . . .
C19 C 0.7311(3) 0.2593(3) 0.2487(2) 0.0329(9) Uani 1 1 d . . . . .
H19 H 0.7859 0.2671 0.2214 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7465(3) 0.2763(3) 0.3193(2) 0.0273(8) Uani 1 1 d . . . . .
C21 C 0.6655(3) 0.2652(3) 0.36101(19) 0.0247(7) Uani 1 1 d . . . . .
H21 H 0.6774 0.2769 0.4077 0.030 Uiso 1 1 calc R . . . .
C22 C 0.5657(3) 0.2365(2) 0.33283(18) 0.0231(7) Uani 1 1 d . . . . .
O7 O 0.0049(9) 0.4073(6) 0.2950(3) 0.182(4) Uani 1 1 d . U . . .
N13 N 0.0394(4) 0.4401(3) 0.1926(2) 0.0482(10) Uani 1 1 d . . . . .
C23 C 0.0638(9) 0.4060(8) 0.2500(4) 0.130(5) Uani 1 1 d . . . . .
C24 C 0.1780(11) 0.3727(12) 0.2575(7) 0.219(8) Uani 1 1 d . U . . .
H24A H 0.2235 0.4253 0.2523 0.328 Uiso 1 1 calc GR . . . .
H24B H 0.1880 0.3267 0.2229 0.328 Uiso 1 1 calc GR . . . .
H24C H 0.1941 0.3452 0.3018 0.328 Uiso 1 1 calc GR . . . .
C25 C -0.0730(6) 0.4722(5) 0.1849(5) 0.086(3) Uani 1 1 d . . . . .
H25A H -0.0796 0.5266 0.1559 0.129 Uiso 1 1 calc GR . . . .
H25B H -0.0945 0.4878 0.2290 0.129 Uiso 1 1 calc GR . . . .
H25C H -0.1167 0.4227 0.1649 0.129 Uiso 1 1 calc GR . . . .
C26 C 0.0970(8) 0.4470(5) 0.1337(4) 0.105(4) Uani 1 1 d . . . . .
H26A H 0.0551 0.4229 0.0944 0.157 Uiso 1 1 calc GR . . . .
H26B H 0.1605 0.4110 0.1412 0.157 Uiso 1 1 calc GR . . . .
H26C H 0.1140 0.5117 0.1260 0.157 Uiso 1 1 calc GR . . . .
O8 O -0.2574(2) 0.5304(3) 0.38101(19) 0.0462(8) Uani 1 1 d . . . . .
N14 N -0.4232(4) 0.4956(3) 0.3521(3) 0.0473(10) Uani 1 1 d . . . . .
C27 C -0.3300(4) 0.5176(4) 0.3358(3) 0.0490(12) Uani 1 1 d . . . . .
C28 C -0.3210(5) 0.5239(4) 0.2589(3) 0.0545(14) Uani 1 1 d . . . . .
H28A H -0.2498 0.5379 0.2511 0.082 Uiso 1 1 calc GR . . . .
H28B H -0.3663 0.5728 0.2397 0.082 Uiso 1 1 calc GR . . . .
H28C H -0.3413 0.4650 0.2378 0.082 Uiso 1 1 calc GR . . . .
C29 C -0.4365(4) 0.4907(3) 0.4269(2) 0.0373(10) Uani 1 1 d . . . . .
H29A H -0.4190 0.5505 0.4477 0.056 Uiso 1 1 calc GR . . . .
H29B H -0.3909 0.4432 0.4479 0.056 Uiso 1 1 calc GR . . . .
H29C H -0.5080 0.4754 0.4331 0.056 Uiso 1 1 calc GR . . . .
C30 C -0.5157(4) 0.4808(3) 0.3026(2) 0.0372(9) Uani 1 1 d . . . . .
H30A H -0.5677 0.4457 0.3239 0.056 Uiso 1 1 calc GR . . . .
H30B H -0.4953 0.4465 0.2639 0.056 Uiso 1 1 calc GR . . . .
H30C H -0.5443 0.5406 0.2877 0.056 Uiso 1 1 calc GR . . . .
O9 O 0.0086(6) 0.2408(6) 0.2953(4) 0.0566(19) Uani 0.5 1 d . . . . .
H9A H 0.0091 0.3006 0.3014 0.068 Uiso 0.5 1 d R . . . .
H9B H 0.0042 0.2303 0.2525 0.068 Uiso 0.5 1 d R . . . .
O10 O -0.2164(2) 0.3299(2) 0.59240(14) 0.0305(6) Uani 1 1 d . . . . .
H10A H -0.2073 0.3903 0.5927 0.037 Uiso 1 1 d R . . . .
H10B H -0.2833 0.3204 0.5976 0.037 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.896(3) . ?
Fe1 O3 1.917(3) . ?
Fe1 N1 1.921(3) . ?
Fe1 N6 1.914(3) . ?
Fe1 N7 1.919(3) . ?
Fe1 N12 1.912(3) . ?
Cd1 O5 2.335(3) 3_566 ?
Cd1 O5 2.335(3) . ?
Cd1 O6 2.293(3) . ?
Cd1 O6 2.293(3) 3_566 ?
Cd1 N4 2.283(3) . ?
Cd1 N4 2.283(3) 3_566 ?
O1 C3 1.304(5) . ?
O2 H2 0.8583 . ?
O2 C9 1.358(5) . ?
O3 C14 1.303(5) . ?
O4 H4 0.8596 . ?
O4 C20 1.356(5) . ?
O5 H5A 0.8613 . ?
O5 H5B 0.8617 . ?
O6 H6A 0.8668 . ?
O6 H6B 0.8577 . ?
N1 N2 1.338(4) . ?
N1 C1 1.345(5) . ?
N2 N3 1.310(4) . ?
N3 N4 1.363(4) . ?
N4 C1 1.313(5) . ?
N5 N6 1.306(4) . ?
N5 C1 1.387(5) . ?
N6 C2 1.352(5) . ?
N7 N8 1.345(4) . ?
N7 C12 1.347(5) . ?
N8 N9 1.313(5) . ?
N9 N10 1.367(4) . ?
N10 C12 1.328(5) . ?
N11 N12 1.305(4) . ?
N11 C12 1.382(4) . ?
N12 C13 1.366(5) . ?
C2 C3 1.428(5) . ?
C2 C11 1.436(5) . ?
C3 C4 1.423(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.363(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.427(6) . ?
C6 C7 1.415(6) . ?
C6 C11 1.422(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(6) . ?
C9 C10 1.389(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.415(5) . ?
C13 C14 1.431(5) . ?
C13 C22 1.434(5) . ?
C14 C15 1.416(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.422(6) . ?
C17 C18 1.409(6) . ?
C17 C22 1.429(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.404(5) . ?
C20 C21 1.390(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.403(5) . ?
O7 C23 1.215(11) . ?
N13 C23 1.242(9) . ?
N13 C25 1.503(8) . ?
N13 C26 1.434(7) . ?
C23 C24 1.530(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O8 C27 1.237(6) . ?
N14 C27 1.303(7) . ?
N14 C29 1.499(7) . ?
N14 C30 1.474(6) . ?
C27 C28 1.528(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O9 H9A 0.8586 . ?
O9 H9B 0.8512 . ?
O10 H10A 0.8657 . ?
O10 H10B 0.8823 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 90.52(12) . . ?
O1 Fe1 N1 163.21(12) . . ?
O1 Fe1 N6 83.51(12) . . ?
O1 Fe1 N7 91.27(12) . . ?
O1 Fe1 N12 97.77(12) . . ?
O3 Fe1 N1 89.59(12) . . ?
O3 Fe1 N7 163.30(12) . . ?
N6 Fe1 O3 100.13(12) . . ?
N6 Fe1 N1 79.95(13) . . ?
N6 Fe1 N7 96.57(13) . . ?
N7 Fe1 N1 93.43(13) . . ?
N12 Fe1 O3 83.31(12) . . ?
N12 Fe1 N1 98.92(13) . . ?
N12 Fe1 N6 176.35(13) . . ?
N12 Fe1 N7 80.00(12) . . ?
O5 Cd1 O5 180.00(12) 3_566 . ?
O6 Cd1 O5 88.63(10) 3_566 . ?
O6 Cd1 O5 91.37(10) . . ?
O6 Cd1 O5 88.63(10) . 3_566 ?
O6 Cd1 O5 91.37(10) 3_566 3_566 ?
O6 Cd1 O6 180.0 . 3_566 ?
N4 Cd1 O5 90.51(11) . . ?
N4 Cd1 O5 89.49(10) 3_566 . ?
N4 Cd1 O5 90.51(11) 3_566 3_566 ?
N4 Cd1 O5 89.49(10) . 3_566 ?
N4 Cd1 O6 88.98(10) 3_566 3_566 ?
N4 Cd1 O6 91.02(10) . 3_566 ?
N4 Cd1 O6 88.98(10) . . ?
N4 Cd1 O6 91.02(10) 3_566 . ?
N4 Cd1 N4 180.0 . 3_566 ?
C3 O1 Fe1 111.8(2) . . ?
C9 O2 H2 113.3 . . ?
C14 O3 Fe1 111.8(2) . . ?
C20 O4 H4 113.9 . . ?
Cd1 O5 H5A 127.1 . . ?
Cd1 O5 H5B 120.2 . . ?
H5A O5 H5B 103.9 . . ?
Cd1 O6 H6A 109.7 . . ?
Cd1 O6 H6B 108.8 . . ?
H6A O6 H6B 108.7 . . ?
N2 N1 Fe1 142.1(2) . . ?
N2 N1 C1 106.7(3) . . ?
C1 N1 Fe1 111.1(2) . . ?
N3 N2 N1 107.6(3) . . ?
N2 N3 N4 110.1(3) . . ?
N3 N4 Cd1 122.3(2) . . ?
C1 N4 Cd1 132.1(2) . . ?
C1 N4 N3 105.0(3) . . ?
N6 N5 C1 107.0(3) . . ?
N5 N6 Fe1 120.8(2) . . ?
N5 N6 C2 124.0(3) . . ?
C2 N6 Fe1 115.1(2) . . ?
N8 N7 Fe1 142.4(2) . . ?
N8 N7 C12 106.7(3) . . ?
C12 N7 Fe1 110.8(2) . . ?
N9 N8 N7 107.5(3) . . ?
N8 N9 N10 110.8(3) . . ?
C12 N10 N9 104.2(3) . . ?
N12 N11 C12 106.9(3) . . ?
N11 N12 Fe1 121.0(2) . . ?
N11 N12 C13 123.8(3) . . ?
C13 N12 Fe1 115.2(2) . . ?
N1 C1 N5 121.0(3) . . ?
N4 C1 N1 110.5(3) . . ?
N4 C1 N5 128.4(3) . . ?
N6 C2 C3 109.5(3) . . ?
N6 C2 C11 128.3(3) . . ?
C3 C2 C11 122.1(3) . . ?
O1 C3 C2 120.0(3) . . ?
O1 C3 C4 120.7(3) . . ?
C4 C3 C2 119.3(3) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4A 120.6 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(4) . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 C11 119.0(4) . . ?
C11 C6 C5 120.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
O2 C9 C8 116.5(4) . . ?
O2 C9 C10 122.3(4) . . ?
C10 C9 C8 121.2(4) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C2 116.4(3) . . ?
C10 C11 C2 124.4(3) . . ?
C10 C11 C6 119.2(3) . . ?
N7 C12 N11 121.3(3) . . ?
N10 C12 N7 110.8(3) . . ?
N10 C12 N11 127.9(3) . . ?
N12 C13 C14 109.6(3) . . ?
N12 C13 C22 127.9(3) . . ?
C14 C13 C22 122.5(3) . . ?
O3 C14 C13 120.0(3) . . ?
O3 C14 C15 121.2(3) . . ?
C15 C14 C13 118.8(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.7(4) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C22 119.5(4) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 C22 119.2(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
O4 C20 C19 122.0(3) . . ?
O4 C20 C21 116.6(3) . . ?
C21 C20 C19 121.4(4) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C13 116.4(3) . . ?
C21 C22 C13 124.7(3) . . ?
C21 C22 C17 118.9(3) . . ?
C23 N13 C25 111.4(7) . . ?
C23 N13 C26 131.1(8) . . ?
C26 N13 C25 117.3(7) . . ?
O7 C23 N13 122.4(9) . . ?
O7 C23 C24 126.0(10) . . ?
N13 C23 C24 111.3(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N13 C25 H25A 109.5 . . ?
N13 C25 H25B 109.5 . . ?
N13 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N13 C26 H26A 109.5 . . ?
N13 C26 H26B 109.5 . . ?
N13 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N14 C29 116.4(5) . . ?
C27 N14 C30 124.7(5) . . ?
C30 N14 C29 118.8(4) . . ?
O8 C27 N14 120.1(6) . . ?
O8 C27 C28 125.5(5) . . ?
N14 C27 C28 114.4(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N14 C29 H29A 109.5 . . ?
N14 C29 H29B 109.5 . . ?
N14 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N14 C30 H30A 109.5 . . ?
N14 C30 H30B 109.5 . . ?
N14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H9A O9 H9B 108.2 . . ?
H10A O10 H10B 106.5 . . ?

_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 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.693
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1911665'
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2018-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 Fe3 N24 O12, 4(C4 H9 N O), 3(H2 O)'
_chemical_formula_sum            'C60 H74 Fe3 N28 O19'
_chemical_formula_weight         1659.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.547(3)
_cell_length_b                   14.079(4)
_cell_length_c                   19.628(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.264(5)
_cell_angle_gamma                90
_cell_volume                     3452.7(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1528
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.64
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.1502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21616
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         1.783
_diffrn_ambient_temperature      100.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4562
_reflns_number_total             8448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1058P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
3.a Riding coordinates:
 O2(H2), O4(H4), O5(H5A,H5B), O6(H6A,H6B), O9(H9A,H9B), O10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19), C21(H21)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33668(6) 0.21398(5) 0.47120(3) 0.0213(2) Uani 1 1 d . . . . .
Fe2 Fe 0.0000 0.5000 0.5000 0.0209(2) Uani 1 2 d S T P . .
O1 O 0.3546(3) 0.0838(2) 0.49178(17) 0.0265(8) Uani 1 1 d . . . . .
O2 O -0.1649(3) 0.1415(3) 0.62082(19) 0.0363(9) Uani 1 1 d . . . . .
H2 H -0.1630 0.1988 0.6072 0.044 Uiso 1 1 d R . . . .
O3 O 0.2982(3) 0.1845(2) 0.37752(16) 0.0272(8) Uani 1 1 d . . . . .
O4 O 0.8505(3) 0.3041(3) 0.35314(17) 0.0340(9) Uani 1 1 d . . . . .
H4 H 0.8892 0.3347 0.3274 0.041 Uiso 1 1 d R . . . .
O5 O 0.0885(3) 0.6286(2) 0.51629(17) 0.0270(8) Uani 1 1 d . . . . .
H5A H 0.1380 0.6334 0.4897 0.032 Uiso 1 1 d R . . . .
H5B H 0.1146 0.6346 0.5576 0.032 Uiso 1 1 d R . . . .
O6 O -0.0453(3) 0.5348(2) 0.39666(16) 0.0281(8) Uani 1 1 d . . . . .
H6A H -0.1132 0.5341 0.3895 0.034 Uiso 1 1 d R . . . .
H6B H -0.0203 0.4937 0.3707 0.034 Uiso 1 1 d R . . . .
N1 N 0.2762(3) 0.3372(3) 0.4564(2) 0.0242(9) Uani 1 1 d . . . . .
N2 N 0.2943(3) 0.4205(3) 0.4270(2) 0.0246(9) Uani 1 1 d . . . . .
N3 N 0.2118(3) 0.4750(3) 0.4339(2) 0.0255(9) Uani 1 1 d . . . . .
N4 N 0.1387(3) 0.4285(3) 0.46817(19) 0.0230(9) Uani 1 1 d . . . . .
N5 N 0.1363(3) 0.2678(3) 0.5120(2) 0.0223(9) Uani 1 1 d . . . . .
N6 N 0.2027(3) 0.1977(3) 0.50772(19) 0.0236(9) Uani 1 1 d . . . . .
N7 N 0.4152(3) 0.2479(3) 0.55546(19) 0.0197(8) Uani 1 1 d . . . . .
N8 N 0.4058(3) 0.2584(3) 0.6228(2) 0.0256(9) Uani 1 1 d . . . . .
N9 N 0.5006(3) 0.2813(3) 0.65200(19) 0.0238(9) Uani 1 1 d . . . . .
N10 N 0.5734(3) 0.2862(3) 0.60522(19) 0.0213(9) Uani 1 1 d . . . . .
N11 N 0.5554(3) 0.2594(3) 0.4829(2) 0.0212(9) Uani 1 1 d . . . . .
N12 N 0.4739(3) 0.2354(3) 0.44054(19) 0.0218(9) Uani 1 1 d . . . . .
C1 C 0.1799(4) 0.3438(3) 0.4808(2) 0.0223(10) Uani 1 1 d . . . . .
C2 C 0.1855(4) 0.1080(3) 0.5321(2) 0.0229(11) Uani 1 1 d . . . . .
C3 C 0.2728(4) 0.0489(4) 0.5190(2) 0.0258(11) Uani 1 1 d . . . . .
C4 C 0.2671(4) -0.0480(3) 0.5345(3) 0.0282(12) Uani 1 1 d . . . . .
H4A H 0.3244 -0.0895 0.5266 0.034 Uiso 1 1 calc R . . . .
C5 C 0.1788(4) -0.0815(4) 0.5609(3) 0.0311(12) Uani 1 1 d . . . . .
H5 H 0.1749 -0.1476 0.5702 0.037 Uiso 1 1 calc R . . . .
C6 C 0.0917(4) -0.0234(4) 0.5755(3) 0.0282(12) Uani 1 1 d . . . . .
C7 C 0.0016(4) -0.0617(4) 0.6024(3) 0.0321(12) Uani 1 1 d . . . . .
H7 H -0.0007 -0.1280 0.6109 0.039 Uiso 1 1 calc R . . . .
C8 C -0.0822(4) -0.0072(4) 0.6166(3) 0.0323(12) Uani 1 1 d . . . . .
H8 H -0.1428 -0.0355 0.6341 0.039 Uiso 1 1 calc R . . . .
C9 C -0.0796(4) 0.0904(4) 0.6056(3) 0.0292(12) Uani 1 1 d . . . . .
C10 C 0.0064(4) 0.1311(4) 0.5777(2) 0.0263(11) Uani 1 1 d . . . . .
H10 H 0.0065 0.1975 0.5688 0.032 Uiso 1 1 calc R . . . .
C11 C 0.0938(4) 0.0752(4) 0.5623(2) 0.0250(11) Uani 1 1 d . . . . .
C12 C 0.5184(4) 0.2658(3) 0.5467(2) 0.0204(10) Uani 1 1 d . . . . .
C13 C 0.4801(4) 0.2252(3) 0.3721(2) 0.0214(10) Uani 1 1 d . . . . .
C14 C 0.3781(4) 0.1961(3) 0.3404(3) 0.0259(11) Uani 1 1 d . . . . .
C15 C 0.3673(5) 0.1795(4) 0.2698(3) 0.0302(12) Uani 1 1 d . . . . .
H15 H 0.3002 0.1601 0.2478 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4524(5) 0.1910(4) 0.2330(3) 0.0313(13) Uani 1 1 d . . . . .
H16 H 0.4438 0.1779 0.1853 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5543(4) 0.2220(3) 0.2626(2) 0.0261(11) Uani 1 1 d . . . . .
C18 C 0.6408(5) 0.2339(4) 0.2228(3) 0.0331(13) Uani 1 1 d . . . . .
H18 H 0.6310 0.2217 0.1751 0.040 Uiso 1 1 calc R . . . .
C19 C 0.7391(5) 0.2628(4) 0.2516(3) 0.0357(13) Uani 1 1 d . . . . .
H19 H 0.7968 0.2717 0.2240 0.043 Uiso 1 1 calc R . . . .
C20 C 0.7531(4) 0.2790(3) 0.3213(2) 0.0263(11) Uani 1 1 d . . . . .
C21 C 0.6708(4) 0.2684(3) 0.3622(2) 0.0233(11) Uani 1 1 d . . . . .
H21 H 0.6825 0.2809 0.4099 0.028 Uiso 1 1 calc R . . . .
C22 C 0.5699(4) 0.2395(3) 0.3338(2) 0.0240(11) Uani 1 1 d . . . . .
O7 O 0.0157(6) 0.4047(5) 0.3022(3) 0.107(3) Uani 1 1 d . . . . .
N13 N 0.0295(4) 0.4427(3) 0.1944(2) 0.0404(12) Uani 1 1 d . . . . .
C23 C 0.0674(7) 0.4075(7) 0.2514(3) 0.079(3) Uani 1 1 d . . . . .
C24 C 0.1829(8) 0.3758(11) 0.2550(5) 0.169(7) Uani 1 1 d . . . . .
H24A H 0.2069 0.3574 0.3021 0.253 Uiso 1 1 calc GR . . . .
H24B H 0.2274 0.4281 0.2409 0.253 Uiso 1 1 calc GR . . . .
H24C H 0.1892 0.3214 0.2245 0.253 Uiso 1 1 calc GR . . . .
C25 C -0.0828(5) 0.4737(5) 0.1901(4) 0.0538(18) Uani 1 1 d . . . . .
H25A H -0.0896 0.5355 0.1671 0.081 Uiso 1 1 calc GR . . . .
H25B H -0.1058 0.4794 0.2363 0.081 Uiso 1 1 calc GR . . . .
H25C H -0.1277 0.4269 0.1640 0.081 Uiso 1 1 calc GR . . . .
C26 C 0.0834(6) 0.4502(4) 0.1325(3) 0.0547(19) Uani 1 1 d . . . . .
H26A H 0.0306 0.4464 0.0926 0.082 Uiso 1 1 calc GR . . . .
H26B H 0.1350 0.3982 0.1308 0.082 Uiso 1 1 calc GR . . . .
H26C H 0.1211 0.5112 0.1321 0.082 Uiso 1 1 calc GR . . . .
O8 O -0.2556(3) 0.5321(3) 0.3751(2) 0.0494(12) Uani 1 1 d . . . . .
N14 N -0.4254(5) 0.4969(4) 0.3506(3) 0.0584(16) Uani 1 1 d . . . . .
C27 C -0.3336(6) 0.5186(5) 0.3357(5) 0.060(2) Uani 1 1 d . . . . .
C28 C -0.3319(6) 0.5271(5) 0.2554(3) 0.0576(19) Uani 1 1 d . . . . .
H28A H -0.2613 0.5492 0.2446 0.086 Uiso 1 1 calc GR . . . .
H28B H -0.3866 0.5727 0.2375 0.086 Uiso 1 1 calc GR . . . .
H28C H -0.3468 0.4649 0.2343 0.086 Uiso 1 1 calc GR . . . .
C29 C -0.4330(6) 0.4908(4) 0.4277(3) 0.0455(16) Uani 1 1 d . . . . .
H29A H -0.4721 0.5461 0.4428 0.068 Uiso 1 1 calc GR . . . .
H29B H -0.3608 0.4899 0.4515 0.068 Uiso 1 1 calc GR . . . .
H29C H -0.4709 0.4326 0.4383 0.068 Uiso 1 1 calc GR . . . .
C30 C -0.5226(4) 0.4827(4) 0.3052(3) 0.0340(13) Uani 1 1 d . . . . .
H30A H -0.5741 0.4459 0.3290 0.051 Uiso 1 1 calc GR . . . .
H30B H -0.5053 0.4483 0.2642 0.051 Uiso 1 1 calc GR . . . .
H30C H -0.5538 0.5446 0.2919 0.051 Uiso 1 1 calc GR . . . .
O9 O 0.0164(10) 0.2380(9) 0.2956(6) 0.092(4) Uani 0.5 1 d . . . . .
H9A H 0.0169 0.2978 0.3018 0.110 Uiso 0.5 1 d R . . . .
H9B H 0.0120 0.2275 0.2528 0.110 Uiso 0.5 1 d R . . . .
O10 O -0.2100(3) 0.3289(3) 0.59289(17) 0.0310(8) Uani 1 1 d . . . . .
H10A H -0.2077 0.3881 0.5848 0.037 Uiso 1 1 d R . . . .
H10B H -0.2747 0.3137 0.5970 0.037 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.886(3) . ?
Fe1 O3 1.904(3) . ?
Fe1 N1 1.905(4) . ?
Fe1 N6 1.901(4) . ?
Fe1 N7 1.907(4) . ?
Fe1 N12 1.900(4) . ?
Fe2 O5 2.133(3) 3_566 ?
Fe2 O5 2.133(3) . ?
Fe2 O6 2.113(3) 3_566 ?
Fe2 O6 2.113(3) . ?
Fe2 N4 2.153(4) . ?
Fe2 N4 2.153(4) 3_566 ?
O1 C3 1.296(6) . ?
O2 C9 1.346(6) . ?
O3 C14 1.304(6) . ?
O4 C20 1.366(6) . ?
N1 N2 1.336(5) . ?
N1 C1 1.343(6) . ?
N2 N3 1.305(5) . ?
N3 N4 1.355(5) . ?
N4 C1 1.314(6) . ?
N5 N6 1.299(5) . ?
N5 C1 1.371(6) . ?
N6 C2 1.375(6) . ?
N7 N8 1.346(5) . ?
N7 C12 1.345(6) . ?
N8 N9 1.312(6) . ?
N9 N10 1.354(5) . ?
N10 C12 1.316(6) . ?
N11 N12 1.301(5) . ?
N11 C12 1.380(6) . ?
N12 C13 1.360(6) . ?
C2 C3 1.417(7) . ?
C2 C11 1.419(7) . ?
C3 C4 1.402(7) . ?
C4 C5 1.351(7) . ?
C5 C6 1.415(7) . ?
C6 C7 1.398(7) . ?
C6 C11 1.413(7) . ?
C7 C8 1.351(8) . ?
C8 C9 1.393(7) . ?
C9 C10 1.378(7) . ?
C10 C11 1.406(7) . ?
C13 C14 1.431(7) . ?
C13 C22 1.425(7) . ?
C14 C15 1.399(7) . ?
C15 C16 1.353(8) . ?
C16 C17 1.424(8) . ?
C17 C18 1.405(7) . ?
C17 C22 1.415(6) . ?
C18 C19 1.370(8) . ?
C19 C20 1.383(7) . ?
C20 C21 1.373(7) . ?
C21 C22 1.396(7) . ?
O7 C23 1.239(9) . ?
N13 C23 1.275(8) . ?
N13 C25 1.470(8) . ?
N13 C26 1.449(7) . ?
C23 C24 1.511(11) . ?
O8 C27 1.206(8) . ?
N14 C27 1.252(9) . ?
N14 C29 1.528(8) . ?
N14 C30 1.457(7) . ?
C27 C28 1.583(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 90.54(15) . . ?
O1 Fe1 N1 162.86(17) . . ?
O1 Fe1 N6 83.93(16) . . ?
O1 Fe1 N7 90.89(15) . . ?
O1 Fe1 N12 97.38(16) . . ?
O3 Fe1 N1 89.37(16) . . ?
O3 Fe1 N7 163.27(17) . . ?
N1 Fe1 N7 94.10(16) . . ?
N6 Fe1 O3 100.55(16) . . ?
N6 Fe1 N1 79.24(17) . . ?
N6 Fe1 N7 96.17(17) . . ?
N12 Fe1 O3 83.45(16) . . ?
N12 Fe1 N1 99.63(17) . . ?
N12 Fe1 N6 175.80(17) . . ?
N12 Fe1 N7 79.84(17) . . ?
O5 Fe2 O5 180.0 3_566 . ?
O5 Fe2 N4 89.03(14) 3_566 . ?
O5 Fe2 N4 90.97(14) . . ?
O5 Fe2 N4 89.03(14) . 3_566 ?
O5 Fe2 N4 90.97(14) 3_566 3_566 ?
O6 Fe2 O5 92.15(13) 3_566 3_566 ?
O6 Fe2 O5 87.85(13) 3_566 . ?
O6 Fe2 O5 92.15(13) . . ?
O6 Fe2 O5 87.85(13) . 3_566 ?
O6 Fe2 O6 180.00(19) 3_566 . ?
O6 Fe2 N4 90.94(14) 3_566 . ?
O6 Fe2 N4 89.06(14) . . ?
O6 Fe2 N4 89.06(14) 3_566 3_566 ?
O6 Fe2 N4 90.94(14) . 3_566 ?
N4 Fe2 N4 180.00(19) . 3_566 ?
C3 O1 Fe1 111.9(3) . . ?
C14 O3 Fe1 111.9(3) . . ?
N2 N1 Fe1 141.6(3) . . ?
N2 N1 C1 106.7(4) . . ?
C1 N1 Fe1 111.6(3) . . ?
N3 N2 N1 107.6(4) . . ?
N2 N3 N4 110.3(4) . . ?
N3 N4 Fe2 121.4(3) . . ?
C1 N4 Fe2 133.2(3) . . ?
C1 N4 N3 105.1(4) . . ?
N6 N5 C1 106.2(4) . . ?
N5 N6 Fe1 121.8(3) . . ?
N5 N6 C2 123.6(4) . . ?
C2 N6 Fe1 114.5(3) . . ?
N8 N7 Fe1 142.6(3) . . ?
C12 N7 Fe1 111.3(3) . . ?
C12 N7 N8 106.0(4) . . ?
N9 N8 N7 107.4(4) . . ?
N8 N9 N10 110.9(4) . . ?
C12 N10 N9 104.4(4) . . ?
N12 N11 C12 106.6(4) . . ?
N11 N12 Fe1 121.4(3) . . ?
N11 N12 C13 123.0(4) . . ?
C13 N12 Fe1 115.6(3) . . ?
N1 C1 N5 121.0(4) . . ?
N4 C1 N1 110.3(4) . . ?
N4 C1 N5 128.8(5) . . ?
N6 C2 C3 109.1(4) . . ?
N6 C2 C11 127.1(5) . . ?
C3 C2 C11 123.7(5) . . ?
O1 C3 C2 120.5(5) . . ?
O1 C3 C4 121.1(5) . . ?
C4 C3 C2 118.4(5) . . ?
C5 C4 C3 118.9(5) . . ?
C4 C5 C6 123.5(5) . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 C11 118.5(5) . . ?
C11 C6 C5 120.2(5) . . ?
C8 C7 C6 122.0(5) . . ?
C7 C8 C9 119.9(5) . . ?
O2 C9 C8 117.6(5) . . ?
O2 C9 C10 122.3(5) . . ?
C10 C9 C8 120.1(5) . . ?
C9 C10 C11 120.5(5) . . ?
C6 C11 C2 115.2(5) . . ?
C10 C11 C2 125.9(5) . . ?
C10 C11 C6 118.8(5) . . ?
N7 C12 N11 120.8(4) . . ?
N10 C12 N7 111.3(4) . . ?
N10 C12 N11 127.9(4) . . ?
N12 C13 C14 109.3(4) . . ?
N12 C13 C22 128.7(4) . . ?
C22 C13 C14 122.0(4) . . ?
O3 C14 C13 119.7(4) . . ?
O3 C14 C15 121.5(5) . . ?
C15 C14 C13 118.8(5) . . ?
C16 C15 C14 119.9(5) . . ?
C15 C16 C17 122.8(5) . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 C22 119.0(5) . . ?
C22 C17 C16 119.7(5) . . ?
C19 C18 C17 121.3(5) . . ?
C18 C19 C20 119.0(5) . . ?
O4 C20 C19 121.5(5) . . ?
O4 C20 C21 116.7(4) . . ?
C21 C20 C19 121.8(5) . . ?
C20 C21 C22 120.1(4) . . ?
C17 C22 C13 116.9(5) . . ?
C21 C22 C13 124.2(4) . . ?
C21 C22 C17 118.9(5) . . ?
C23 N13 C25 116.4(6) . . ?
C23 N13 C26 126.8(6) . . ?
C26 N13 C25 116.6(6) . . ?
O7 C23 N13 122.5(8) . . ?
O7 C23 C24 121.5(8) . . ?
N13 C23 C24 115.8(8) . . ?
C27 N14 C29 112.8(6) . . ?
C27 N14 C30 128.9(7) . . ?
C30 N14 C29 118.2(6) . . ?
O8 C27 N14 126.8(9) . . ?
O8 C27 C28 122.9(7) . . ?
N14 C27 C28 110.3(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2018-10-24-48_oy-2
_database_code_depnum_ccdc_archive 'CCDC 1911663'
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2018-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H42 Fe3 N26 O12, 2(H2 O), 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H60 Fe3 N28 O16'
_chemical_formula_weight         1548.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C H O N'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3846(3)
_cell_length_b                   12.7707(3)
_cell_length_c                   13.7327(3)
_cell_angle_alpha                90.334(2)
_cell_angle_beta                 96.623(3)
_cell_angle_gamma                98.580(3)
_cell_volume                     1616.11(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      76.4210
_cell_measurement_theta_min      3.2190
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    6.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19369
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.323
_diffrn_reflns_theta_min         3.241
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -58.00   0.50    0.20    --  -46.37-144.00  15.00   60
  2  ω   -118.00 -93.00   0.50    0.20    --  -46.37-126.00-176.00   50
  3  ω    -78.00 -39.00   0.50    0.20    --  -46.37 126.00 -99.00   78
  4  ω    -72.00 -46.00   0.50    0.20    --  -46.37 144.00  69.00   52
  5  ω     65.00 102.00   0.50    0.20    --   46.37-144.00  15.00   74
  6  ω     20.00  95.00   0.50    0.20    --   46.37-126.00-176.00  150
  7  ω     67.00 118.00   0.50    0.20    --   46.37 144.00  69.00  102
  8  ω   -122.00 -92.00   0.50    1.00    -- -102.00-144.00  15.00   60
  9  ω    -97.00 -72.00   0.50    1.00    -- -102.00 126.00 -99.00   50
 10  ω   -130.00 -83.00   0.50    1.00    -- -102.00 144.00  69.00   94
 11  ω   -123.00 -98.00   0.50    1.00    -- -102.00-126.00-176.00   50
 12  ω    102.00 128.00   0.50    1.00    --  107.00 144.00  69.00   52
 13  ω     72.00 128.00   0.50    1.00    --  107.00-144.00  15.00  112
 14  ω     79.00 116.00   0.50    1.00    --  107.00-126.00-176.00   74
 15  ω     98.00 139.00   0.50    1.00    --  107.00 126.00 -99.00   82
 16  ω   -106.00 -76.00   0.50    0.20    --  -46.37-125.00-120.00   60
 17  ω   -100.00 -74.00   0.50    0.20    --  -46.37-125.00  30.00   52
 18  ω    -60.00  29.00   0.50    0.20    --  -46.37  19.00  90.00  178
 19  ω    -26.00  62.00   0.50    0.20    --   46.37 -19.00  30.00  176
 20  ω   -151.00-125.00   0.50    1.00    -- -102.00 -30.00-120.00   52
 21  ω    -67.00 -27.00   0.50    1.00    -- -102.00  30.00 -60.00   80
 22  ω    -53.00 -28.00   0.50    1.00    -- -102.00  30.00 150.00   50
 23  ω    -74.00 -33.00   0.50    1.00    -- -102.00  45.00 120.00   82
 24  ω   -111.00 -86.00   0.50    1.00    -- -102.00 -30.00-120.00   50
 25  ω    -54.00 -28.00   0.50    1.00    -- -102.00  30.00 -30.00   52
 26  ω     32.00  68.00   0.50    1.00    --  107.00 -30.00   0.00   72
 27  ω     46.00 130.00   0.50    1.00    --  107.00 -77.00  60.00  168
 28  ω     32.00  69.00   0.50    1.00    --  107.00 -30.00-120.00   74
 29  ω     92.00 117.00   0.50    1.00    --  107.00-125.00  90.00   50
 30  ω     32.00  71.00   0.50    1.00    --  107.00 -30.00 -60.00   78
 31  ω     38.00  79.00   0.50    1.00    --  107.00 -45.00-180.00   82
 32  ω     37.00  69.00   0.50    1.00    --  107.00 -30.00 120.00   64
 33  ω    101.00 131.00   0.50    1.00    --  107.00 -77.00-180.00   60
 34  ω     33.00  69.00   0.50    1.00    --  107.00 -30.00 -90.00   72
 35  ω     35.00 108.00   0.50    1.00    --  107.00 -94.00-150.00  146
 36  ω     37.00  76.00   0.50    1.00    --  107.00 -45.00 -60.00   78
 37  ω     37.00  65.00   0.50    1.00    --  107.00 -30.00  30.00   56
 38  ω     35.00  69.00   0.50    1.00    --  107.00 -30.00 150.00   68
 39  ω     43.00  79.00   0.50    1.00    --  107.00 -45.00  60.00   72
 40  ω     41.00 109.00   0.50    1.00    --  107.00 -94.00 -30.00  136
 41  ω     53.00  78.00   0.50    1.00    --  107.00 -45.00-150.00   50
 42  ω     35.00  76.00   0.50    1.00    --  107.00 -45.00 120.00   82
 43  ω     43.00  69.00   0.50    1.00    --  107.00-125.00  90.00   52
 44  ω     40.00  66.00   0.50    1.00    --  107.00 -30.00 -30.00   52
 45  ω     60.00  96.00   0.50    1.00    --  107.00 -94.00-180.00   72
 46  ω     35.00 107.00   0.50    1.00    --  107.00 -94.00  30.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0976361000
_diffrn_orient_matrix_UB_12      -0.0430489000
_diffrn_orient_matrix_UB_13      0.0835469000
_diffrn_orient_matrix_UB_21      -0.0675097000
_diffrn_orient_matrix_UB_22      0.0607428000
_diffrn_orient_matrix_UB_23      0.0757110000
_diffrn_orient_matrix_UB_31      -0.1177160000
_diffrn_orient_matrix_UB_32      -0.0966899000
_diffrn_orient_matrix_UB_33      0.0070210000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5535
_reflns_number_total             6547
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1121P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C22(H22), C4(H4A), C15(H15), C16(H16), C8(H8), C11(H11),
 C5(H5), C10(H10), C23(H23), C26(H26)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40337(5) 0.31807(3) 0.19633(3) 0.01973(14) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.0000 0.5000 0.02333(17) Uani 1 2 d S T P . .
O3 O 0.2165(2) 0.24571(16) 0.15233(15) 0.0240(4) Uani 1 1 d . . . . .
O1 O 0.4435(2) 0.33689(15) 0.06472(15) 0.0239(4) Uani 1 1 d . . . . .
O5 O 0.7031(2) 0.01072(18) 0.43898(17) 0.0326(5) Uani 1 1 d . . . . .
O8 O 0.6411(3) -0.18979(17) 0.31311(17) 0.0326(5) Uani 1 1 d . . . . .
H8A H 0.6790 -0.1744 0.3716 0.049 Uiso 1 1 d G . . . .
H8B H 0.6402 -0.2562 0.3072 0.049 Uiso 1 1 d G . . . .
O2 O 0.7914(3) -0.12958(17) 0.16337(18) 0.0312(5) Uani 1 1 d . . . . .
H2 H 0.7457 -0.1343 0.2110 0.047 Uiso 1 1 calc GR . . . .
O6 O 0.5972(3) 0.09683(17) 0.62347(17) 0.0310(5) Uani 1 1 d . . . . .
H6A H 0.5334 0.1306 0.6475 0.047 Uiso 1 1 d GR . . . .
H6B H 0.6616 0.1489 0.6065 0.047 Uiso 1 1 d GR . . . .
O4 O 0.0367(3) 0.77634(17) 0.16613(18) 0.0318(5) Uani 1 1 d . . . . .
H4 H -0.0356 0.8053 0.1661 0.048 Uiso 1 1 calc GR . . . .
N12 N 0.3086(3) 0.44032(18) 0.19612(17) 0.0199(5) Uani 1 1 d . . . . .
N7 N 0.5639(3) 0.42274(19) 0.24819(18) 0.0230(5) Uani 1 1 d . . . . .
N6 N 0.4971(3) 0.19652(18) 0.18941(17) 0.0202(5) Uani 1 1 d . . . . .
N8 N 0.7028(3) 0.4336(2) 0.28919(19) 0.0262(5) Uani 1 1 d . . . . .
N11 N 0.3798(3) 0.53350(19) 0.22321(18) 0.0236(5) Uani 1 1 d . . . . .
N1 N 0.3858(3) 0.26333(19) 0.32596(18) 0.0235(5) Uani 1 1 d . . . . .
N10 N 0.6292(3) 0.5893(2) 0.29607(19) 0.0254(5) Uani 1 1 d . . . . .
N3 N 0.3619(3) 0.2058(2) 0.47066(19) 0.0265(5) Uani 1 1 d . . . . .
N2 N 0.3341(3) 0.28255(19) 0.41035(19) 0.0254(5) Uani 1 1 d . . . . .
N4 N 0.4322(3) 0.13670(19) 0.42580(19) 0.0249(5) Uani 1 1 d . . . . .
O7 O 0.8380(3) 0.2297(2) 0.5912(2) 0.0476(7) Uani 1 1 d . . . . .
N5 N 0.5094(3) 0.13238(18) 0.26224(18) 0.0226(5) Uani 1 1 d . . . . .
N9 N 0.7411(3) 0.5338(2) 0.31678(19) 0.0275(5) Uani 1 1 d . . . . .
C12 C 0.5214(3) 0.5185(2) 0.2543(2) 0.0225(6) Uani 1 1 d . . . . .
C18 C 0.0650(3) 0.4964(2) 0.1444(2) 0.0229(6) Uani 1 1 d . . . . .
C17 C -0.0781(3) 0.4550(2) 0.1036(2) 0.0256(6) Uani 1 1 d . . . . .
N00Q N 0.8200(3) 0.4050(2) 0.5757(2) 0.0357(6) Uani 1 1 d . . . . .
C7 C 0.6259(3) 0.1005(2) 0.0736(2) 0.0217(6) Uani 1 1 d . . . . .
C19 C 0.0998(3) 0.6055(2) 0.1652(2) 0.0230(6) Uani 1 1 d . . . . .
H19 H 0.1932 0.6339 0.1922 0.028 Uiso 1 1 calc R . . . .
C21 C -0.1450(3) 0.6306(2) 0.1034(2) 0.0266(6) Uani 1 1 d . . . . .
H21 H -0.2136 0.6755 0.0894 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1658(3) 0.4222(2) 0.1603(2) 0.0229(6) Uani 1 1 d . . . . .
C3 C 0.5081(3) 0.2604(2) 0.0345(2) 0.0227(6) Uani 1 1 d . . . . .
C14 C 0.1225(3) 0.3114(2) 0.1379(2) 0.0219(5) Uani 1 1 d . . . . .
C22 C -0.1807(3) 0.5239(2) 0.0828(2) 0.0258(6) Uani 1 1 d . . . . .
H22 H -0.2739 0.4969 0.0547 0.031 Uiso 1 1 calc R . . . .
C4 C 0.5431(3) 0.2578(2) -0.0627(2) 0.0251(6) Uani 1 1 d . . . . .
H4A H 0.5145 0.3072 -0.1075 0.030 Uiso 1 1 calc R . . . .
C15 C -0.0221(3) 0.2733(2) 0.0988(2) 0.0262(6) Uani 1 1 d . . . . .
H15 H -0.0520 0.2014 0.0851 0.031 Uiso 1 1 calc R . . . .
C16 C -0.1169(3) 0.3442(2) 0.0815(2) 0.0264(6) Uani 1 1 d . . . . .
H16 H -0.2112 0.3192 0.0540 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6695(3) 0.0218(2) 0.1372(2) 0.0239(6) Uani 1 1 d . . . . .
H8 H 0.6450 0.0190 0.2009 0.029 Uiso 1 1 calc R . . . .
C1 C 0.4447(3) 0.1744(2) 0.3374(2) 0.0222(6) Uani 1 1 d . . . . .
C6 C 0.6650(3) 0.1033(2) -0.0241(2) 0.0260(6) Uani 1 1 d . . . . .
C2 C 0.5463(3) 0.1814(2) 0.1007(2) 0.0209(5) Uani 1 1 d . . . . .
C20 C -0.0045(3) 0.6711(2) 0.1456(2) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.7488(3) -0.0511(2) 0.1043(2) 0.0259(6) Uani 1 1 d . . . . .
N017 N 0.8993(3) 0.1026(3) 0.3784(2) 0.0459(8) Uani 1 1 d . . . . .
C11 C 0.7474(3) 0.0280(2) -0.0531(2) 0.0277(6) Uani 1 1 d . . . . .
H11 H 0.7742 0.0298 -0.1162 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6198(3) 0.1813(2) -0.0900(2) 0.0267(6) Uani 1 1 d . . . . .
H5 H 0.6434 0.1802 -0.1539 0.032 Uiso 1 1 calc R . . . .
C10 C 0.7895(3) -0.0484(2) 0.0095(2) 0.0295(6) Uani 1 1 d . . . . .
H10 H 0.8443 -0.0975 -0.0110 0.035 Uiso 1 1 calc R . . . .
C23 C 0.7716(4) 0.0935(3) 0.4121(2) 0.0340(7) Uani 1 1 d . . . . .
H23 H 0.7299 0.1548 0.4159 0.041 Uiso 1 1 calc R . . . .
C28 C 0.8896(4) 0.5139(3) 0.5903(3) 0.0384(8) Uani 1 1 d . . . . .
H28A H 0.8451 0.5480 0.6388 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.8789 0.5505 0.5296 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.9908 0.5156 0.6122 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.8916(4) 0.3244(3) 0.5990(3) 0.0377(8) Uani 1 1 d . . . . .
H26 H 0.9893 0.3405 0.6230 0.045 Uiso 1 1 calc R . . . .
C27 C 0.6661(4) 0.3854(4) 0.5398(3) 0.0466(9) Uani 1 1 d . . . . .
H27A H 0.6115 0.3612 0.5925 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.6492 0.3323 0.4883 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.6360 0.4497 0.5150 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.9763(5) 0.0134(5) 0.3704(4) 0.0638(14) Uani 1 1 d . . . . .
H24A H 1.0680 0.0267 0.4107 0.096 Uiso 1 1 calc GR . . . .
H24B H 0.9922 0.0037 0.3033 0.096 Uiso 1 1 calc GR . . . .
H24C H 0.9197 -0.0493 0.3917 0.096 Uiso 1 1 calc GR . . . .
C25 C 0.9694(6) 0.2075(5) 0.3534(4) 0.0767(19) Uani 1 1 d . . . . .
H25A H 0.9006 0.2564 0.3512 0.115 Uiso 1 1 calc GR . . . .
H25B H 1.0037 0.2037 0.2905 0.115 Uiso 1 1 calc GR . . . .
H25C H 1.0497 0.2314 0.4021 0.115 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O3 1.887(2) . ?
Fe1 O1 1.898(2) . ?
Fe1 N12 1.909(2) . ?
Fe1 N7 1.925(2) . ?
Fe1 N6 1.902(2) . ?
Fe1 N1 1.932(2) . ?
Fe2 O5 2.155(2) . ?
Fe2 O5 2.155(2) 2_656 ?
Fe2 O6 2.126(2) . ?
Fe2 O6 2.126(2) 2_656 ?
Fe2 N4 2.166(2) 2_656 ?
Fe2 N4 2.166(2) . ?
O3 C14 1.305(4) . ?
O1 C3 1.313(4) . ?
O5 C23 1.235(4) . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8498 . ?
O2 H2 0.8200 . ?
O2 C9 1.370(4) . ?
O6 H6A 0.8808 . ?
O6 H6B 0.8812 . ?
O4 H4 0.8200 . ?
O4 C20 1.360(4) . ?
N12 N11 1.305(3) . ?
N12 C13 1.358(4) . ?
N7 N8 1.346(4) . ?
N7 C12 1.347(4) . ?
N6 N5 1.302(3) . ?
N6 C2 1.374(4) . ?
N8 N9 1.317(4) . ?
N11 C12 1.390(4) . ?
N1 N2 1.342(4) . ?
N1 C1 1.338(4) . ?
N10 N9 1.358(4) . ?
N10 C12 1.325(4) . ?
N3 N2 1.323(4) . ?
N3 N4 1.362(4) . ?
N4 C1 1.321(4) . ?
O7 C26 1.238(5) . ?
N5 C1 1.398(4) . ?
C18 C17 1.416(4) . ?
C18 C19 1.403(4) . ?
C18 C13 1.436(4) . ?
C17 C22 1.405(4) . ?
C17 C16 1.430(4) . ?
N00Q C28 1.449(5) . ?
N00Q C26 1.332(5) . ?
N00Q C27 1.455(5) . ?
C7 C8 1.411(4) . ?
C7 C6 1.431(4) . ?
C7 C2 1.433(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(5) . ?
C21 C20 1.400(4) . ?
C13 C14 1.434(4) . ?
C3 C4 1.412(4) . ?
C3 C2 1.421(4) . ?
C14 C15 1.414(4) . ?
C22 H22 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C5 1.372(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(4) . ?
C16 H16 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.380(4) . ?
C6 C11 1.403(4) . ?
C6 C5 1.427(4) . ?
C9 C10 1.397(5) . ?
N017 C23 1.322(5) . ?
N017 C24 1.447(7) . ?
N017 C25 1.464(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(5) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C23 H23 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 O1 90.37(9) . . ?
O3 Fe1 N12 84.46(10) . . ?
O3 Fe1 N7 164.11(10) . . ?
O3 Fe1 N6 94.77(10) . . ?
O3 Fe1 N1 89.86(10) . . ?
O1 Fe1 N12 92.83(9) . . ?
O1 Fe1 N7 93.64(10) . . ?
O1 Fe1 N6 84.33(9) . . ?
O1 Fe1 N1 163.97(10) . . ?
N12 Fe1 N7 80.00(10) . . ?
N12 Fe1 N1 103.14(10) . . ?
N7 Fe1 N1 90.48(10) . . ?
N6 Fe1 N12 177.06(10) . . ?
N6 Fe1 N7 100.92(10) . . ?
N6 Fe1 N1 79.68(10) . . ?
O5 Fe2 O5 180.0 2_656 . ?
O5 Fe2 N4 84.70(9) . 2_656 ?
O5 Fe2 N4 95.30(9) . . ?
O5 Fe2 N4 84.70(9) 2_656 . ?
O5 Fe2 N4 95.30(9) 2_656 2_656 ?
O6 Fe2 O5 87.96(9) . 2_656 ?
O6 Fe2 O5 87.96(9) 2_656 . ?
O6 Fe2 O5 92.04(9) 2_656 2_656 ?
O6 Fe2 O5 92.04(9) . . ?
O6 Fe2 O6 180.0 2_656 . ?
O6 Fe2 N4 89.40(9) . 2_656 ?
O6 Fe2 N4 90.60(9) . . ?
O6 Fe2 N4 90.60(9) 2_656 2_656 ?
O6 Fe2 N4 89.40(9) 2_656 . ?
N4 Fe2 N4 180.0 . 2_656 ?
C14 O3 Fe1 111.17(18) . . ?
C3 O1 Fe1 111.48(18) . . ?
C23 O5 Fe2 124.7(2) . . ?
H8A O8 H8B 104.5 . . ?
C9 O2 H2 109.5 . . ?
Fe2 O6 H6A 111.1 . . ?
Fe2 O6 H6B 111.2 . . ?
H6A O6 H6B 102.8 . . ?
C20 O4 H4 109.5 . . ?
N11 N12 Fe1 121.44(19) . . ?
N11 N12 C13 124.1(3) . . ?
C13 N12 Fe1 114.31(19) . . ?
N8 N7 Fe1 142.3(2) . . ?
N8 N7 C12 106.8(2) . . ?
C12 N7 Fe1 110.59(19) . . ?
N5 N6 Fe1 122.22(19) . . ?
N5 N6 C2 123.5(2) . . ?
C2 N6 Fe1 114.22(18) . . ?
N9 N8 N7 107.0(2) . . ?
N12 N11 C12 106.4(2) . . ?
N2 N1 Fe1 142.3(2) . . ?
C1 N1 Fe1 110.69(19) . . ?
C1 N1 N2 107.0(2) . . ?
C12 N10 N9 104.4(2) . . ?
N2 N3 N4 109.9(2) . . ?
N3 N2 N1 107.3(2) . . ?
N3 N4 Fe2 121.80(19) . . ?
C1 N4 Fe2 133.2(2) . . ?
C1 N4 N3 105.0(2) . . ?
N6 N5 C1 105.8(2) . . ?
N8 N9 N10 111.1(2) . . ?
N7 C12 N11 121.5(3) . . ?
N10 C12 N7 110.8(3) . . ?
N10 C12 N11 127.7(3) . . ?
C17 C18 C13 116.7(3) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 C13 124.4(3) . . ?
C18 C17 C16 120.2(3) . . ?
C22 C17 C18 119.6(3) . . ?
C22 C17 C16 120.2(3) . . ?
C28 N00Q C27 118.0(3) . . ?
C26 N00Q C28 121.5(3) . . ?
C26 N00Q C27 120.3(3) . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 C2 124.4(3) . . ?
C6 C7 C2 116.4(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.5(3) . . ?
C20 C21 H21 120.3 . . ?
N12 C13 C18 129.0(3) . . ?
N12 C13 C14 109.5(3) . . ?
C14 C13 C18 121.5(3) . . ?
O1 C3 C4 120.4(3) . . ?
O1 C3 C2 119.7(3) . . ?
C4 C3 C2 119.9(3) . . ?
O3 C14 C13 120.3(3) . . ?
O3 C14 C15 119.8(3) . . ?
C15 C14 C13 119.9(3) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4A 120.5 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C17 C16 H16 118.4 . . ?
C15 C16 C17 123.1(3) . . ?
C15 C16 H16 118.4 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
N1 C1 N5 121.6(3) . . ?
N4 C1 N1 110.7(3) . . ?
N4 C1 N5 127.7(3) . . ?
C11 C6 C7 118.6(3) . . ?
C11 C6 C5 121.4(3) . . ?
C5 C6 C7 120.0(3) . . ?
N6 C2 C7 127.8(3) . . ?
N6 C2 C3 110.1(2) . . ?
C3 C2 C7 122.0(3) . . ?
O4 C20 C19 117.3(3) . . ?
O4 C20 C21 121.7(3) . . ?
C19 C20 C21 121.0(3) . . ?
O2 C9 C8 121.3(3) . . ?
O2 C9 C10 117.0(3) . . ?
C8 C9 C10 121.7(3) . . ?
C23 N017 C24 122.5(4) . . ?
C23 N017 C25 119.0(5) . . ?
C24 N017 C25 118.5(4) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 C6 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
O5 C23 N017 125.7(4) . . ?
O5 C23 H23 117.2 . . ?
N017 C23 H23 117.2 . . ?
N00Q C28 H28A 109.5 . . ?
N00Q C28 H28B 109.5 . . ?
N00Q C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C26 N00Q 125.0(4) . . ?
O7 C26 H26 117.5 . . ?
N00Q C26 H26 117.5 . . ?
N00Q C27 H27A 109.5 . . ?
N00Q C27 H27B 109.5 . . ?
N00Q C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N017 C24 H24A 109.5 . . ?
N017 C24 H24B 109.5 . . ?
N017 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N017 C25 H25A 109.5 . . ?
N017 C25 H25B 109.5 . . ?
N017 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_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 3.964
_oxdiff_exptl_absorpt_empirical_full_min 0.660
