# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_2018-10-07-5_1
_database_code_depnum_ccdc_archive 'CCDC 1911664'
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_audit_creation_date             2018-10-14
_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         'C22 H12 Fe N12 O4, C24 H20 P, 2(H2 O)'
_chemical_formula_sum            'C46 H36 Fe N12 O6 P'
_chemical_formula_weight         939.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C H O N B'
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'
P P 0.2955 0.4335 '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                   12.8708(3)
_cell_length_b                   13.1238(3)
_cell_length_c                   15.2393(4)
_cell_angle_alpha                107.870(2)
_cell_angle_beta                 112.612(2)
_cell_angle_gamma                100.095(2)
_cell_volume                     2131.90(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.8170
_cell_measurement_theta_min      3.4470
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    3.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73660
_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    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.06
_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  0.0846
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19524
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.997
_diffrn_reflns_theta_min         3.448
_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 0.987
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  28.00   0.50    4.00    --  -47.20  19.00 -90.00  170
  2  ω    -66.00 -29.00   0.50   16.00    -- -102.00 125.00  60.00   74
  3  ω    -58.00  25.00   0.50    4.00    --  -47.20  37.00 150.00  166
  4  ω     -4.00  79.00   0.50    4.00    --   47.20 -96.00 106.00  166
  5  ω     37.00  77.00   0.50   16.00    --  104.75 -96.00 106.00   80
  6  ω     56.00 120.00   0.50   16.00    --  104.75 -61.00  90.00  128
  7  ω     37.00 118.00   0.50   16.00    --  104.75 -45.00 120.00  162
  8  ω     38.00 108.00   0.50   16.00    --  104.75 -94.00  30.00  140
  9  ω     36.00 117.00   0.50   16.00    --  104.75 -45.00 -60.00  162
 10  ω     92.00 142.00   0.50   16.00    --  104.75  96.00-144.00  100
 11  ω    -78.00  12.00   0.50    4.00    --  -47.20  96.00-144.00  180
 12  ω   -106.00 -31.00   0.50   16.00    -- -102.00  96.00-144.00  150
 13  ω   -117.00 -29.00   0.50   16.00    -- -102.00 125.00-120.00  176
 14  ω   -115.00 -79.00   0.50   16.00    -- -102.00 125.00  60.00   72
 15  ω   -116.00 -27.00   0.50   16.00    -- -102.00  15.00  90.00  178
 16  ω   -120.00 -73.00   0.50    4.00    --  -47.20-125.00-120.00   94
 17  ω   -169.00 -74.00   0.50   16.00    -- -102.00-125.00-180.00  190
 18  ω   -144.00 -82.00   0.50   16.00    -- -102.00 -96.00 106.00  124
;
_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      0.1018794000
_diffrn_orient_matrix_UB_12      0.0894686000
_diffrn_orient_matrix_UB_13      0.1059307000
_diffrn_orient_matrix_UB_21      -0.0198586000
_diffrn_orient_matrix_UB_22      0.0944906000
_diffrn_orient_matrix_UB_23      -0.0378799000
_diffrn_orient_matrix_UB_31      -0.0902560000
_diffrn_orient_matrix_UB_32      0.0136445000
_diffrn_orient_matrix_UB_33      0.0422477000
_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                6314
_reflns_number_total             8336
_reflns_odcompleteness_completeness 98.80
_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         0.523
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.058
_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)+(0.0700P)²+4.0479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5A,H5B} of O5
 At 1.5 times of:
  All O(H) groups, {H7A,H7B} of O7, {H6A,H6B} of O6
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O6(0.5) H6A(0.5) H6B(0.5) O7(0.5) H7A(0.5) H7B(0.5)
4.a Riding coordinates:
 O5(H5A,H5B), O7(H7A,H7B)
4.b Free rotating group:
 O6(H6A,H6B)
4.c 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), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
4.d 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 0.91650(6) 0.66095(5) 0.75488(5) 0.02409(18) Uani 1 1 d . . . . .
O1 O 1.0423(3) 0.6618(2) 0.7193(2) 0.0290(6) Uani 1 1 d . . . . .
O2 O 0.5646(3) 0.4878(3) 0.1936(2) 0.0344(7) Uani 1 1 d . . . . .
H2 H 0.5212 0.4672 0.2171 0.052 Uiso 1 1 calc GR . . . .
O3 O 0.9511(3) 0.8186(2) 0.7873(2) 0.0271(6) Uani 1 1 d . . . . .
O4 O 1.2656(3) 0.8707(2) 1.3170(2) 0.0308(7) Uani 1 1 d . . . . .
H4 H 1.2194 0.8058 1.2913 0.046 Uiso 1 1 calc GR . . . .
N1 N 0.7618(3) 0.6426(3) 0.7490(3) 0.0271(8) Uani 1 1 d . . . . .
N2 N 0.7086(3) 0.6427(3) 0.8087(3) 0.0266(7) Uani 1 1 d . . . . .
N3 N 0.5921(3) 0.6069(3) 0.7450(3) 0.0303(8) Uani 1 1 d . . . . .
N4 N 0.5682(3) 0.5827(3) 0.6450(3) 0.0266(7) Uani 1 1 d . . . . .
N5 N 0.7032(3) 0.5891(3) 0.5684(3) 0.0265(7) Uani 1 1 d . . . . .
N6 N 0.8186(3) 0.6134(3) 0.6090(3) 0.0264(8) Uani 1 1 d . . . . .
N7 N 0.9062(3) 0.5174(3) 0.7632(3) 0.0256(7) Uani 1 1 d . . . . .
N8 N 0.8459(3) 0.4070(3) 0.7053(3) 0.0275(8) Uani 1 1 d . . . . .
N9 N 0.8829(3) 0.3545(3) 0.7671(3) 0.0295(8) Uani 1 1 d . . . . .
N10 N 0.9663(3) 0.4287(3) 0.8664(3) 0.0295(8) Uani 1 1 d . . . . .
N11 N 1.0441(3) 0.6373(3) 0.9399(3) 0.0263(7) Uani 1 1 d . . . . .
N12 N 1.0189(3) 0.7092(3) 0.8997(3) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.6756(4) 0.6045(3) 0.6497(3) 0.0266(9) Uani 1 1 d . . . . .
C2 C 0.8815(4) 0.6112(3) 0.5533(4) 0.0274(9) Uani 1 1 d . . . . .
C3 C 1.0041(3) 0.6414(3) 0.6210(3) 0.0242(8) Uani 1 1 d . . . . .
C4 C 1.0868(4) 0.6520(4) 0.5805(4) 0.0292(9) Uani 1 1 d . . . . .
H4A H 1.1679 0.6706 0.6235 0.035 Uiso 1 1 calc R . . . .
C5 C 1.0464(4) 0.6346(4) 0.4794(3) 0.0277(9) Uani 1 1 d . . . . .
H5 H 1.1015 0.6445 0.4547 0.033 Uiso 1 1 calc R . . . .
C6 C 0.9235(4) 0.6020(4) 0.4095(3) 0.0277(9) Uani 1 1 d . . . . .
C7 C 0.8839(4) 0.5827(4) 0.3037(4) 0.0319(10) Uani 1 1 d . . . . .
H7 H 0.9404 0.5956 0.2810 0.038 Uiso 1 1 calc R . . . .
C8 C 0.7657(4) 0.5459(4) 0.2335(4) 0.0323(10) Uani 1 1 d . . . . .
H8 H 0.7422 0.5342 0.1644 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6805(4) 0.5260(4) 0.2675(4) 0.0308(10) Uani 1 1 d . . . . .
C10 C 0.7140(4) 0.5435(3) 0.3704(3) 0.0262(9) Uani 1 1 d . . . . .
H10 H 0.6560 0.5281 0.3911 0.031 Uiso 1 1 calc R . . . .
C11 C 0.8358(3) 0.5847(3) 0.4437(3) 0.0243(8) Uani 1 1 d . . . . .
C12 C 0.9760(4) 0.5292(4) 0.8607(3) 0.0271(9) Uani 1 1 d . . . . .
C13 C 1.0673(4) 0.8251(4) 0.9540(3) 0.0258(9) Uani 1 1 d . . . . .
C14 C 1.0301(3) 0.8785(3) 0.8847(3) 0.0230(8) Uani 1 1 d . . . . .
C15 C 1.0814(4) 0.9987(3) 0.9224(3) 0.0262(9) Uani 1 1 d . . . . .
H15 H 1.0595 1.0349 0.8778 0.031 Uiso 1 1 calc R . . . .
C16 C 1.1635(4) 1.0597(4) 1.0253(3) 0.0273(9) Uani 1 1 d . . . . .
H16 H 1.1987 1.1375 1.0488 0.033 Uiso 1 1 calc R . . . .
C17 C 1.1972(4) 1.0092(4) 1.0980(4) 0.0292(9) Uani 1 1 d . . . . .
C18 C 1.2771(4) 1.0746(4) 1.2038(4) 0.0288(9) Uani 1 1 d . . . . .
H18 H 1.3144 1.1518 1.2262 0.035 Uiso 1 1 calc R . . . .
C19 C 1.3017(4) 1.0274(3) 1.2756(4) 0.0282(9) Uani 1 1 d . . . . .
H19 H 1.3551 1.0725 1.3455 0.034 Uiso 1 1 calc R . . . .
C20 C 1.2455(3) 0.9110(4) 1.2426(3) 0.0271(9) Uani 1 1 d . . . . .
C21 C 1.1716(4) 0.8426(4) 1.1373(3) 0.0278(9) Uani 1 1 d . . . . .
H21 H 1.1386 0.7649 1.1156 0.033 Uiso 1 1 calc R . . . .
C22 C 1.1465(4) 0.8886(4) 1.0642(3) 0.0260(9) Uani 1 1 d . . . . .
P1 P 0.35580(10) 0.07751(9) -0.26614(9) 0.0291(3) Uani 1 1 d . . . . .
C23 C 0.3728(4) -0.0562(4) -0.3262(4) 0.0319(10) Uani 1 1 d . . . . .
C24 C 0.3996(4) -0.1229(4) -0.2709(4) 0.0321(10) Uani 1 1 d . . . . .
H24 H 0.4122 -0.0977 -0.2024 0.039 Uiso 1 1 calc R . . . .
C25 C 0.4075(4) -0.2279(4) -0.3193(4) 0.0316(10) Uani 1 1 d . . . . .
H25 H 0.4266 -0.2728 -0.2828 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3867(4) -0.2659(4) -0.4227(4) 0.0311(10) Uani 1 1 d . . . . .
H26 H 0.3893 -0.3372 -0.4556 0.037 Uiso 1 1 calc R . . . .
C27 C 0.3623(4) -0.1977(4) -0.4764(4) 0.0334(10) Uani 1 1 d . . . . .
H27 H 0.3508 -0.2222 -0.5446 0.040 Uiso 1 1 calc R . . . .
C28 C 0.3552(4) -0.0920(4) -0.4278(4) 0.0299(9) Uani 1 1 d . . . . .
H28 H 0.3387 -0.0459 -0.4634 0.036 Uiso 1 1 calc R . . . .
C29 C 0.2011(4) 0.0555(4) -0.2974(4) 0.0323(10) Uani 1 1 d . . . . .
C30 C 0.1205(4) -0.0522(4) -0.3425(4) 0.0329(10) Uani 1 1 d . . . . .
H30 H 0.1451 -0.1150 -0.3579 0.040 Uiso 1 1 calc R . . . .
C31 C 0.0022(4) -0.0668(4) -0.3649(4) 0.0376(11) Uani 1 1 d . . . . .
H31 H -0.0525 -0.1396 -0.3952 0.045 Uiso 1 1 calc R . . . .
C32 C -0.0345(4) 0.0265(4) -0.3425(4) 0.0358(10) Uani 1 1 d . . . . .
H32 H -0.1140 0.0164 -0.3584 0.043 Uiso 1 1 calc R . . . .
C33 C 0.0470(4) 0.1351(4) -0.2961(4) 0.0422(12) Uani 1 1 d . . . . .
H33 H 0.0225 0.1977 -0.2792 0.051 Uiso 1 1 calc R . . . .
C34 C 0.1647(5) 0.1507(4) -0.2750(4) 0.0418(12) Uani 1 1 d . . . . .
H34 H 0.2189 0.2234 -0.2462 0.050 Uiso 1 1 calc R . . . .
C35 C 0.4474(4) 0.1331(4) -0.1284(4) 0.0335(10) Uani 1 1 d . . . . .
C36 C 0.4034(5) 0.1743(4) -0.0593(4) 0.0396(11) Uani 1 1 d . . . . .
H36 H 0.3232 0.1679 -0.0845 0.048 Uiso 1 1 calc R . . . .
C37 C 0.4789(5) 0.2247(4) 0.0467(4) 0.0417(12) Uani 1 1 d . . . . .
H37 H 0.4496 0.2518 0.0930 0.050 Uiso 1 1 calc R . . . .
C38 C 0.5983(4) 0.2348(4) 0.0839(4) 0.0372(11) Uani 1 1 d . . . . .
H38 H 0.6493 0.2711 0.1553 0.045 Uiso 1 1 calc R . . . .
C39 C 0.6429(4) 0.1919(4) 0.0170(4) 0.0364(11) Uani 1 1 d . . . . .
H39 H 0.7229 0.1973 0.0432 0.044 Uiso 1 1 calc R . . . .
C40 C 0.5685(4) 0.1410(4) -0.0889(4) 0.0354(10) Uani 1 1 d . . . . .
H40 H 0.5981 0.1119 -0.1345 0.042 Uiso 1 1 calc R . . . .
C41 C 0.3983(4) 0.1736(4) -0.3190(4) 0.0316(10) Uani 1 1 d . . . . .
C42 C 0.5111(4) 0.2502(4) -0.2697(4) 0.0377(11) Uani 1 1 d . . . . .
H42 H 0.5661 0.2586 -0.2046 0.045 Uiso 1 1 calc R . . . .
C43 C 0.5431(5) 0.3162(4) -0.3185(4) 0.0402(11) Uani 1 1 d . . . . .
H43 H 0.6195 0.3687 -0.2859 0.048 Uiso 1 1 calc R . . . .
C44 C 0.4602(5) 0.3023(4) -0.4149(4) 0.0422(12) Uani 1 1 d . . . . .
H44 H 0.4813 0.3460 -0.4471 0.051 Uiso 1 1 calc R . . . .
C45 C 0.3454(5) 0.2243(4) -0.4654(4) 0.0385(11) Uani 1 1 d . . . . .
H45 H 0.2906 0.2152 -0.5309 0.046 Uiso 1 1 calc R . . . .
C46 C 0.3140(4) 0.1602(4) -0.4167(4) 0.0352(10) Uani 1 1 d . . . . .
H46 H 0.2372 0.1086 -0.4487 0.042 Uiso 1 1 calc R . . . .
O5 O 0.8443(6) 0.6866(6) 1.0412(4) 0.098(2) Uani 1 1 d . . . . .
H5A H 0.8927 0.6507 1.0567 0.117 Uiso 1 1 d R . . . .
H5B H 0.8124 0.6678 0.9757 0.117 Uiso 1 1 d R . . . .
O6 O 0.7485(14) 0.4320(14) -0.0787(14) 0.130(6) Uani 0.5 1 d . . P . .
H6A H 0.7397 0.4914 -0.0443 0.194 Uiso 0.5 1 d G . P . .
H6B H 0.8122 0.4243 -0.0399 0.194 Uiso 0.5 1 d G . P . .
O7 O 0.5591(17) 0.4456(17) -0.0297(15) 0.154(7) Uani 0.5 1 d . U P . .
H7A H 0.5190 0.4604 0.0028 0.232 Uiso 0.5 1 d R . P . .
H7B H 0.5707 0.5008 -0.0468 0.232 Uiso 0.5 1 d R . 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 O1 1.894(3) . ?
Fe1 O3 1.898(3) . ?
Fe1 N1 1.926(4) . ?
Fe1 N6 1.907(4) . ?
Fe1 N7 1.911(4) . ?
Fe1 N12 1.903(4) . ?
O1 C3 1.304(5) . ?
O2 H2 0.8200 . ?
O2 C9 1.359(5) . ?
O3 C14 1.303(5) . ?
O4 H4 0.8200 . ?
O4 C20 1.349(6) . ?
N1 N2 1.333(5) . ?
N1 C1 1.350(6) . ?
N2 N3 1.328(5) . ?
N3 N4 1.351(5) . ?
N4 C1 1.330(6) . ?
N5 N6 1.304(5) . ?
N5 C1 1.383(6) . ?
N6 C2 1.378(6) . ?
N7 N8 1.332(5) . ?
N7 C12 1.350(6) . ?
N8 N9 1.326(5) . ?
N9 N10 1.367(5) . ?
N10 C12 1.336(6) . ?
N11 N12 1.297(5) . ?
N11 C12 1.392(5) . ?
N12 C13 1.374(5) . ?
C2 C3 1.410(6) . ?
C2 C11 1.440(6) . ?
C3 C4 1.428(6) . ?
C4 H4A 0.9300 . ?
C4 C5 1.350(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.417(6) . ?
C6 C7 1.412(7) . ?
C6 C11 1.427(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(7) . ?
C9 C10 1.386(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.408(6) . ?
C13 C14 1.420(6) . ?
C13 C22 1.443(6) . ?
C14 C15 1.429(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.428(7) . ?
C17 C18 1.400(6) . ?
C17 C22 1.440(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.405(6) . ?
C20 C21 1.389(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?
P1 C23 1.807(4) . ?
P1 C29 1.806(5) . ?
P1 C35 1.785(5) . ?
P1 C41 1.805(5) . ?
C23 C24 1.390(7) . ?
C23 C28 1.384(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(7) . ?
C29 C34 1.402(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(7) . ?
C35 C40 1.409(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.367(7) . ?
C41 C46 1.398(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.405(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(7) . ?
C46 H46 0.9300 . ?
O5 H5A 0.8502 . ?
O5 H5B 0.8498 . ?
O6 H6A 0.8498 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?

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 89.75(13) . . ?
O1 Fe1 N1 163.83(15) . . ?
O1 Fe1 N6 84.25(14) . . ?
O1 Fe1 N7 92.98(14) . . ?
O1 Fe1 N12 93.79(14) . . ?
O3 Fe1 N1 93.16(14) . . ?
O3 Fe1 N6 95.08(14) . . ?
O3 Fe1 N7 164.11(14) . . ?
O3 Fe1 N12 84.68(14) . . ?
N6 Fe1 N1 79.65(15) . . ?
N6 Fe1 N7 100.77(15) . . ?
N7 Fe1 N1 88.56(15) . . ?
N12 Fe1 N1 102.32(15) . . ?
N12 Fe1 N6 178.02(15) . . ?
N12 Fe1 N7 79.52(15) . . ?
C3 O1 Fe1 110.9(3) . . ?
C9 O2 H2 109.5 . . ?
C14 O3 Fe1 110.7(3) . . ?
C20 O4 H4 109.5 . . ?
N2 N1 Fe1 141.0(3) . . ?
N2 N1 C1 107.7(3) . . ?
C1 N1 Fe1 110.8(3) . . ?
N3 N2 N1 106.0(3) . . ?
N2 N3 N4 112.0(3) . . ?
C1 N4 N3 103.7(3) . . ?
N6 N5 C1 106.5(3) . . ?
N5 N6 Fe1 121.8(3) . . ?
N5 N6 C2 124.3(4) . . ?
C2 N6 Fe1 113.9(3) . . ?
N8 N7 Fe1 140.7(3) . . ?
N8 N7 C12 107.2(4) . . ?
C12 N7 Fe1 111.9(3) . . ?
N9 N8 N7 106.4(3) . . ?
N8 N9 N10 112.3(3) . . ?
C12 N10 N9 102.4(3) . . ?
N12 N11 C12 106.8(4) . . ?
N11 N12 Fe1 121.8(3) . . ?
N11 N12 C13 124.4(4) . . ?
C13 N12 Fe1 113.7(3) . . ?
N1 C1 N5 121.2(4) . . ?
N4 C1 N1 110.6(4) . . ?
N4 C1 N5 128.2(4) . . ?
N6 C2 C3 109.5(4) . . ?
N6 C2 C11 127.9(4) . . ?
C3 C2 C11 122.6(4) . . ?
O1 C3 C2 121.0(4) . . ?
O1 C3 C4 120.2(4) . . ?
C2 C3 C4 118.8(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(4) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C11 120.6(4) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 C11 118.1(4) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.5(4) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(4) . . ?
C9 C8 H8 120.6 . . ?
O2 C9 C8 115.9(4) . . ?
O2 C9 C10 122.8(4) . . ?
C10 C9 C8 121.3(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C2 115.6(4) . . ?
C10 C11 C2 125.3(4) . . ?
C10 C11 C6 119.1(4) . . ?
N7 C12 N11 119.7(4) . . ?
N10 C12 N7 111.6(4) . . ?
N10 C12 N11 128.7(4) . . ?
N12 C13 C14 109.9(4) . . ?
N12 C13 C22 127.5(4) . . ?
C14 C13 C22 122.5(4) . . ?
O3 C14 C13 120.5(4) . . ?
O3 C14 C15 120.1(4) . . ?
C13 C14 C15 119.3(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 122.9(4) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C22 120.2(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 C22 118.1(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
O4 C20 C19 117.3(4) . . ?
O4 C20 C21 122.7(4) . . ?
C21 C20 C19 120.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C13 115.7(4) . . ?
C21 C22 C13 124.8(4) . . ?
C21 C22 C17 119.4(4) . . ?
C29 P1 C23 109.5(2) . . ?
C35 P1 C23 108.7(2) . . ?
C35 P1 C29 110.5(2) . . ?
C35 P1 C41 111.2(2) . . ?
C41 P1 C23 108.8(2) . . ?
C41 P1 C29 108.0(2) . . ?
C24 C23 P1 119.6(3) . . ?
C28 C23 P1 119.4(4) . . ?
C28 C23 C24 121.0(4) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 119.7(4) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 P1 120.8(3) . . ?
C30 C29 C34 120.6(4) . . ?
C34 C29 P1 118.6(4) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 120.4 . . ?
C33 C34 C29 119.1(5) . . ?
C33 C34 H34 120.4 . . ?
C36 C35 P1 121.4(4) . . ?
C36 C35 C40 119.5(5) . . ?
C40 C35 P1 119.1(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(5) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C42 C41 P1 121.5(4) . . ?
C42 C41 C46 121.2(5) . . ?
C46 C41 P1 117.1(3) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.3(5) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(5) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.0(5) . . ?
C46 C45 H45 120.5 . . ?
C41 C46 H46 120.2 . . ?
C45 C46 C41 119.6(5) . . ?
C45 C46 H46 120.2 . . ?
H5A O5 H5B 108.7 . . ?
H6A O6 H6B 109.5 . . ?
H7A O7 H7B 104.5 . . ?

_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 1.895
_oxdiff_exptl_absorpt_empirical_full_min 0.397
####################################################################### 
# 
# 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_18-11-26-40_oy-5
_database_code_depnum_ccdc_archive 'CCDC 1912909'
_audit_update_record             
;
2019-04-28 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-04-27
_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         
'4(C22 H12 Fe N12 O4), 2(C36 H24 Fe N6), 6(C4 H9 N O), 7(H2 O)'
_chemical_formula_sum            'C184 H164 Fe6 N66 O29'
_chemical_formula_weight         4098.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N 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'
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                   16.2038(4)
_cell_length_b                   16.8009(3)
_cell_length_c                   17.1213(3)
_cell_angle_alpha                82.518(2)
_cell_angle_beta                 74.902(2)
_cell_angle_gamma                84.267(2)
_cell_volume                     4451.26(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23880
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4440
_cell_measurement_theta_min      2.6600
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    4.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74022
_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    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2118
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60753
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.089
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  50.00   0.50    0.50    --   46.37 -25.00  57.00  156
  2  ω     -5.00  62.00   0.50    0.50    --   46.37 -57.00   0.00  134
  3  ω     33.00 118.00   0.50    0.50    --   46.37  25.00-139.00  170
  4  ω    134.00 178.00   0.50    3.00    --  107.00  25.00-139.00   88
  5  ω    133.00 178.00   0.50    3.00    --  107.00  15.00   0.00   90
  6  ω     96.00 130.00   0.50    3.00    --  107.00  25.00-139.00   68
  7  ω     89.00 129.00   0.50    3.00    --  107.00  15.00   0.00   80
  8  ω     49.00  75.00   0.50    3.00    --  107.00 -45.00  90.00   52
  9  ω    101.00 127.00   0.50    3.00    --  107.00 -77.00 150.00   52
 10  ω     76.00 122.00   0.50    3.00    --  107.00-134.00  68.08   92
 11  ω     82.00 117.00   0.50    3.00    --  107.00-125.00  30.00   70
 12  ω     58.00 115.00   0.50    3.00    --  107.00-125.00  90.00  114
 13  ω     51.00  77.00   0.50    3.00    --  107.00-125.00  30.00   52
 14  ω     34.00  96.00   0.50    3.00    --  107.00 -94.00  90.00  124
 15  ω     42.00 105.00   0.50    3.00    --  107.00 -94.00 120.00  126
 16  ω     36.00  77.00   0.50    3.00    --  107.00 -45.00   0.00   82
 17  ω     46.00  79.00   0.50    3.00    --  107.00 -45.00 -60.00   66
 18  ω     36.00 127.00   0.50    3.00    --  107.00 -77.00-120.00  182
 19  ω     73.00 116.00   0.50    3.00    --  107.00-125.00-150.00   86
 20  ω     67.00 103.00   0.50    3.00    --  107.00 -94.00-180.00   72
 21  ω     36.00  69.00   0.50    3.00    --  107.00 -30.00-150.00   66
 22  ω     44.00  70.00   0.50    3.00    --  107.00 -45.00-180.00   52
 23  ω     35.00  62.00   0.50    3.00    --  107.00 -30.00-120.00   54
 24  ω     34.00 108.00   0.50    3.00    --  107.00 -94.00  30.00  148
 25  ω     31.00  72.00   0.50    3.00    --  107.00 -25.00  57.00   82
 26  ω     35.00  79.00   0.50    3.00    --  107.00 -45.00 120.00   88
 27  ω     38.00  68.00   0.50    3.00    --  107.00 -30.00 150.00   60
 28  ω     34.00  75.00   0.50    3.00    --  107.00 -77.00 150.00   82
 29  ω     32.00  71.00   0.50    3.00    --  107.00 -30.00  30.00   78
 30  ω    -25.00  68.00   0.50    0.50    --   46.37 -77.00 150.00  186
 31  ω    -15.00  22.00   0.50    0.50    --  -46.37  25.00-139.00   74
 32  ω    -68.00 -35.00   0.50    3.00    -- -102.00  25.00-139.00   66
 33  ω    -70.00 -29.00   0.50    3.00    -- -102.00  61.00 -60.00   82
 34  ω    -94.00 -22.00   0.50    0.50    --  -46.37 125.00 -60.00  144
 35  ω   -117.00 -32.00   0.50    0.50    --  -46.37 -25.00  57.00  170
 36  ω   -107.00 -77.00   0.50    0.50    --  -46.37-125.00  30.00   60
 37  ω   -142.00-116.00   0.50    3.00    -- -102.00 -94.00 -60.00   52
 38  ω   -177.00-123.00   0.50    3.00    -- -102.00 -25.00  57.00  108
 39  ω   -169.00-144.00   0.50    3.00    -- -102.00 -94.00 -60.00   50
 40  ω   -116.00 -26.00   0.50    3.00    -- -102.00  15.00-120.00  180
 41  ω   -116.00 -90.00   0.50    3.00    -- -102.00 125.00-180.00   52
 42  ω   -116.00 -55.00   0.50    3.00    -- -102.00 125.00 -90.00  122
 43  ω   -116.00 -78.00   0.50    3.00    -- -102.00  61.00 -60.00   76
 44  ω   -117.00 -67.00   0.50    3.00    -- -102.00  61.00  30.00  100
;
_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      0.0597501000
_diffrn_orient_matrix_UB_12      -0.0229884000
_diffrn_orient_matrix_UB_13      -0.0809551000
_diffrn_orient_matrix_UB_21      0.0780454000
_diffrn_orient_matrix_UB_22      0.0196930000
_diffrn_orient_matrix_UB_23      0.0277952000
_diffrn_orient_matrix_UB_31      0.0090622000
_diffrn_orient_matrix_UB_32      -0.0876219000
_diffrn_orient_matrix_UB_33      0.0382445000
_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                15067
_reflns_number_total             18150
_reflns_odcompleteness_completeness 99.94
_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         0.994
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1367
_refine_ls_number_reflns         18150
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.104
_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)+(0.0726P)²+2.4528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O15(0.5) H15A(0.5) H15B(0.5) H96A(0.5) H96B(0.5) H96C(0.5)
 H96D(0.5) H96E(0.5) H96F(0.5) H97A(0.5) H97B(0.5) H97C(0.5) H97D(0.5)
 H97E(0.5) H97F(0.5) H99A(0.5) H99B(0.5) H99C(0.5) H99D(0.5) H99E(0.5)
 H99F(0.5) O18(0.5) N34(0.5) C95(0.5) O17(0.5) N33(0.5) C98(0.5) O13(0.4)
 H13A(0.4) H13B(0.4) O14(0.6) H14A(0.6) H14B(0.6)
 Fixed Uiso: H2(0.053) H4(0.053) H3(0.039) H4A(0.041) H5(0.041) H6(0.041)
 H8(0.035) H14(0.038) H15(0.04) H16(0.04) H17(0.036) H19(0.033) H6A(0.08)
 H8A(0.059) H25(0.048) H26(0.05) H27(0.054) H28(0.058) H30(0.05) H36(0.039)
 H37(0.041) H38(0.044) H39(0.043) H41(0.038) H45(0.037) H46(0.042) H47(0.04)
 H49(0.039) H50(0.041) H52(0.041) H53(0.041) H54(0.035) H57(0.047) H58(0.052)
 H59(0.051) H61(0.049) H62(0.048) H64(0.045) H65(0.043) H66(0.037) H69(0.038)
 H70(0.044) H71(0.045) H73(0.044) H74(0.046) H76(0.045) H77(0.043) H78(0.038)
 H81A(0.078) H81B(0.078) H81C(0.078) H82A(0.074) H82B(0.074) H82C(0.074)
 H84A(0.07) H84B(0.07) H84C(0.07) H90A(0.155) H90B(0.155) H90C(0.155)
 H91A(0.14) H91B(0.14) H91C(0.14) H94A(0.1) H94B(0.1) H94C(0.1) H12A(0.074)
 H12B(0.074) H15A(0.08) H15B(0.08) H16A(0.075) H16B(0.075) H96A(0.142)
 H96B(0.142) H96C(0.142) H96D(0.142) H96E(0.142) H96F(0.142) H97A(0.097)
 H97B(0.097) H97C(0.097) H97D(0.097) H97E(0.097) H97F(0.097) H99A(0.067)
 H99B(0.067) H99C(0.067) H99D(0.067) H99E(0.067) H99F(0.067) H13A(0.164)
 H13B(0.164) H14A(0.157) H14B(0.157)
 Fixed X: H2(0.0954) H4(0.5559) H3(0.1368) H4A(0.0633) H5(0.0216) H6(0.0313)
 H8(0.1746) H14(0.5272) H15(0.619) H16(0.6707) H17(0.6513) H19(0.4207)
 H6A(0.1548) H8A(0.5755) H25(0.3852) H26(0.3528) H27(0.2896) H28(0.216)
 H30(0.1946) H36(0.5709) H37(0.6675) H38(0.7112) H39(0.6798) H41(0.4328)
 H45(0.1799) H46(0.1754) H47(0.2922) H49(0.4477) H50(0.5673) H52(0.6446)
 H53(0.6364) H54(0.5089) H57(0.1713) H58(0.0308) H59(-0.0319) H61(-0.0144)
 H62(0.072) H64(0.2204) H65(0.3618) H66(0.4074) H69(0.3439) H70(0.3937)
 H71(0.4362) H73(0.453) H74(0.4285) H76(0.3586) H77(0.2999) H78(0.2871)
 H81A(0.0601) H81B(0.0663) H81C(-0.0236) H82A(-0.0669) H82B(0.0171) H82C(-
 0.0316) H84A(0.0946) H84B(0.1726) H84C(0.1572) H90A(0.9267) H90B(0.91)
 H90C(0.8411) H91A(0.7673) H91B(0.8113) H91C(0.8646) H94A(0.8203) H94B(0.8185)
 H94C(0.9038) H12A(0.1342) H12B(0.1543) H15A(0.8614) H15B(0.8163) H16A(0.6983)
 H16B(0.7095) H96A(0.0372) H96B(-0.0319) H96C(0.0657) H97A(0.0127) H97B(-
 0.0111) H97C(-0.0812) H99A(-0.0476) H99B(0.0211) H99C(0.0501) H13A(0.0672)
 H13B(0.1505) H14A(0.0563) H14B(0.0105)
 Fixed Y: H2(1.0313) H4(0.4664) H3(0.9171) H4A(1.0153) H5(1.0807) H6(1.0889)
 H8(0.8789) H14(0.8393) H15(0.7891) H16(0.6812) H17(0.5629) H19(0.5513)
 H6A(0.3143) H8A(-0.1853) H25(-0.0794) H26(-0.0417) H27(0.0543) H28(0.1741)
 H30(0.2282) H36(0.1655) H37(0.1074) H38(0.0017) H39(-0.1024) H41(-0.0782)
 H45(0.6874) H46(0.7841) H47(0.858) H49(0.8851) H50(0.8476) H52(0.7457)
 H53(0.63) H54(0.5694) H57(0.5062) H58(0.4996) H59(0.594) H61(0.722)
 H62(0.8154) H64(0.8739) H65(0.8594) H66(0.7547) H69(0.5953) H70(0.4902)
 H71(0.3669) H73(0.2787) H74(0.2659) H76(0.3264) H77(0.4396) H78(0.5616)
 H81A(1.2598) H81B(1.1663) H81C(1.2137) H82A(1.2365) H82B(1.2756) H82C(1.3053)
 H84A(1.0513) H84B(1.1048) H84C(1.038) H90A(-0.569) H90B(-0.5531) H90C(-0.5929)
 H91A(-0.4797) H91B(-0.3982) H91C(-0.4764) H94A(-0.3973) H94B(-0.4899) H94C(-
 0.4471) H12A(0.3975) H12B(0.434) H15A(-0.2112) H15B(-0.2788) H16A(-0.2271)
 H16B(-0.2736) H96A(0.6462) H96B(0.7189) H96C(0.7345) H97A(0.8871) H97B(0.8296)
 H97C(0.8604) H99A(0.8) H99B(0.7269) H99C(0.8147) H13A(0.3795) H13B(0.3797)
 H14A(0.5161) H14B(0.4524)
 Fixed Z: H2(0.9915) H4(0.3148) H3(0.5583) H4A(0.6337) H5(0.7597) H6(0.8899)
 H8(0.8867) H14(0.5465) H15(0.4359) H16(0.3487) H17(0.3035) H19(0.4637)
 H6A(0.6699) H8A(-0.0032) H25(0.5407) H26(0.6688) H27(0.7678) H28(0.8008)
 H30(0.5699) H36(0.2505) H37(0.1482) H38(0.0569) H39(-0.0024) H41(0.1232)
 H45(0.3724) H46(0.4579) H47(0.4418) H49(0.3613) H50(0.2662) H52(0.1651)
 H53(0.1082) H54(0.1384) H57(0.321) H58(0.3179) H59(0.2376) H61(0.1331)
 H62(0.0561) H64(0.0124) H65(0.0185) H66(0.1028) H69(0.0457) H70(-0.033)
 H71(0.0254) H73(0.1578) H74(0.2948) H76(0.4303) H77(0.4928) H78(0.4152)
 H81A(1.2202) H81B(1.2424) H81C(1.2529) H82A(1.0928) H82B(1.0419) H82C(1.1259)
 H84A(1.1892) H84B(1.1541) H84C(1.1044) H90A(0.0483) H90B(-0.0387) H90C(0.0341)
 H91A(0.1569) H91B(0.1294) H91C(0.1533) H94A(-0.1328) H94B(-0.1046) H94C(-0.12)
 H12A(0.5423) H12B(0.602) H15A(0.0506) H15B(0.0606) H16A(-0.106) H16B(-0.0389)
 H96A(0.6088) H96B(0.6163) H96C(0.5876) H97A(0.4796) H97B(0.5607) H97C(0.5136)
 H99A(0.3626) H99B(0.3522) H99C(0.3434) H13A(0.4504) H13B(0.4132) H14A(0.4868)
 H14B(0.4917)
;
_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 0.28874(3) 0.72138(2) 0.66863(2) 0.02467(10) Uani 1 1 d . . . . .
O1 O 0.22869(13) 0.79596(11) 0.60613(11) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.11386(14) 0.98721(12) 0.97628(12) 0.0354(4) Uani 1 1 d . . . . .
H2 H 0.0954 1.0313 0.9915 0.053 Uiso 1 1 calc GR . . . .
O3 O 0.38724(12) 0.78109(10) 0.63200(11) 0.0280(4) Uani 1 1 d . . . . .
O4 O 0.51642(13) 0.47889(11) 0.35301(12) 0.0354(4) Uani 1 1 d . . . . .
H4 H 0.5559 0.4664 0.3148 0.053 Uiso 1 1 calc GR . . . .
N1 N 0.23581(14) 0.78588(12) 0.75432(13) 0.0263(4) Uani 1 1 d . . . . .
N2 N 0.24749(15) 0.76793(13) 0.82766(13) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.32325(17) 0.65200(14) 0.88757(14) 0.0350(5) Uani 1 1 d . . . . .
N4 N 0.37000(17) 0.58787(14) 0.85351(14) 0.0349(5) Uani 1 1 d . . . . .
N5 N 0.37405(15) 0.59380(13) 0.77511(14) 0.0307(5) Uani 1 1 d . . . . .
N6 N 0.33003(15) 0.66238(12) 0.75649(13) 0.0274(4) Uani 1 1 d . . . . .
N7 N 0.34433(14) 0.65854(12) 0.58162(12) 0.0250(4) Uani 1 1 d . . . . .
N8 N 0.30877(15) 0.59790(12) 0.56759(13) 0.0284(5) Uani 1 1 d . . . . .
N9 N 0.17654(16) 0.53517(14) 0.63883(15) 0.0367(5) Uani 1 1 d . . . . .
N10 N 0.11430(17) 0.55515(15) 0.70519(16) 0.0395(6) Uani 1 1 d . . . . .
N11 N 0.13131(16) 0.62037(14) 0.73159(15) 0.0340(5) Uani 1 1 d . . . . .
N12 N 0.20551(14) 0.64391(13) 0.68240(14) 0.0289(5) Uani 1 1 d . . . . .
C0AA C 0.44055(18) 0.75319(15) 0.56788(16) 0.0279(5) Uani 1 1 d . . . . .
C1 C 0.18708(17) 0.85251(14) 0.73166(15) 0.0258(5) Uani 1 1 d . . . . .
C2 C 0.18667(18) 0.85307(15) 0.64824(16) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.13857(19) 0.91609(16) 0.61232(17) 0.0325(6) Uani 1 1 d . . . . .
H3 H 0.1368 0.9171 0.5583 0.039 Uiso 1 1 calc R . . . .
C4 C 0.09516(19) 0.97483(17) 0.65767(17) 0.0341(6) Uani 1 1 d . . . . .
H4A H 0.0633 1.0153 0.6337 0.041 Uiso 1 1 calc R . . . .
C5 C 0.05382(19) 1.04094(16) 0.78411(18) 0.0345(6) Uani 1 1 d . . . . .
H5 H 0.0216 1.0807 0.7597 0.041 Uiso 1 1 calc R . . . .
C6 C 0.05891(19) 1.04573(16) 0.86226(17) 0.0340(6) Uani 1 1 d . . . . .
H6 H 0.0313 1.0889 0.8899 0.041 Uiso 1 1 calc R . . . .
C7 C 0.10594(18) 0.98527(16) 0.90018(16) 0.0310(5) Uani 1 1 d . . . . .
C8 C 0.14602(17) 0.91995(15) 0.85999(16) 0.0288(5) Uani 1 1 d . . . . .
H8 H 0.1746 0.8789 0.8867 0.035 Uiso 1 1 calc R . . . .
C9 C 0.14386(17) 0.91521(15) 0.77942(16) 0.0290(5) Uani 1 1 d . . . . .
C10 C 0.09627(18) 0.97730(16) 0.74044(17) 0.0302(5) Uani 1 1 d . . . . .
C11 C 0.29918(18) 0.69618(15) 0.82607(15) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.42227(17) 0.68386(14) 0.53748(15) 0.0259(5) Uani 1 1 d . . . . .
C14 C 0.51565(18) 0.79277(16) 0.52834(17) 0.0313(6) Uani 1 1 d . . . . .
H14 H 0.5272 0.8393 0.5465 0.038 Uiso 1 1 calc R . . . .
C15 C 0.57080(19) 0.76165(16) 0.46314(17) 0.0336(6) Uani 1 1 d . . . . .
H15 H 0.6190 0.7891 0.4359 0.040 Uiso 1 1 calc R . . . .
C16 C 0.62056(19) 0.65531(17) 0.37192(17) 0.0335(6) Uani 1 1 d . . . . .
H16 H 0.6707 0.6812 0.3487 0.040 Uiso 1 1 calc R . . . .
C17 C 0.60894(18) 0.58510(16) 0.34433(16) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.6513 0.5629 0.3035 0.036 Uiso 1 1 calc R . . . .
C18 C 0.53286(18) 0.54750(15) 0.37824(16) 0.0281(5) Uani 1 1 d . . . . .
C19 C 0.47047(17) 0.57793(15) 0.44120(15) 0.0273(5) Uani 1 1 d . . . . .
H19 H 0.4207 0.5513 0.4637 0.033 Uiso 1 1 calc R . . . .
C20 C 0.48215(17) 0.64879(15) 0.47108(15) 0.0266(5) Uani 1 1 d . . . . .
C21 C 0.55786(18) 0.68886(15) 0.43482(16) 0.0294(5) Uani 1 1 d . . . . .
C22 C 0.23152(18) 0.59104(16) 0.62627(16) 0.0303(5) Uani 1 1 d . . . . .
Fe2 Fe 0.31072(3) 0.08092(2) 0.34170(3) 0.03065(11) Uani 1 1 d . . . . .
O5 O 0.34741(13) -0.00025(11) 0.41510(12) 0.0352(4) Uani 1 1 d . . . . .
O6 O 0.15669(17) 0.28319(15) 0.71058(16) 0.0532(6) Uani 1 1 d . . . . .
H6A H 0.1548 0.3143 0.6699 0.080 Uiso 1 1 calc GR . . . .
O7 O 0.41766(13) 0.12661(11) 0.31685(12) 0.0328(4) Uani 1 1 d . . . . .
O8 O 0.53166(14) -0.16131(12) 0.02105(13) 0.0395(5) Uani 1 1 d . . . . .
H8A H 0.5755 -0.1853 -0.0032 0.059 Uiso 1 1 calc GR . . . .
N13 N 0.26506(15) 0.13545(13) 0.43729(15) 0.0326(5) Uani 1 1 d . . . . .
N14 N 0.22711(16) 0.20712(14) 0.43368(16) 0.0366(5) Uani 1 1 d . . . . .
N15 N 0.19507(18) 0.29857(15) 0.32099(18) 0.0443(6) Uani 1 1 d . . . . .
N16 N 0.21208(19) 0.29036(16) 0.24057(19) 0.0466(7) Uani 1 1 d . . . . .
N17 N 0.25135(18) 0.21898(15) 0.22539(17) 0.0427(6) Uani 1 1 d . . . . .
N18 N 0.26079(16) 0.17930(14) 0.29527(16) 0.0363(5) Uani 1 1 d . . . . .
N19 N 0.36281(15) 0.02399(13) 0.24873(14) 0.0304(5) Uani 1 1 d . . . . .
N20 N 0.32186(15) -0.02764(13) 0.22598(15) 0.0326(5) Uani 1 1 d . . . . .
N21 N 0.17634(16) -0.07140(14) 0.27823(16) 0.0373(5) Uani 1 1 d . . . . .
N22 N 0.11259(17) -0.04920(15) 0.34174(17) 0.0418(6) Uani 1 1 d . . . . .
N23 N 0.13675(16) 0.00551(15) 0.37867(17) 0.0410(6) Uani 1 1 d . . . . .
N24 N 0.21747(16) 0.01947(14) 0.33932(16) 0.0361(5) Uani 1 1 d . . . . .
C23 C 0.28134(19) 0.09444(16) 0.50682(18) 0.0340(6) Uani 1 1 d . . . . .
C24 C 0.32833(19) 0.02038(16) 0.48913(18) 0.0337(6) Uani 1 1 d . . . . .
C25 C 0.3546(2) -0.03052(17) 0.5516(2) 0.0397(7) Uani 1 1 d . . . . .
H25 H 0.3852 -0.0794 0.5407 0.048 Uiso 1 1 calc R . . . .
C26 C 0.3349(2) -0.00762(18) 0.6281(2) 0.0421(7) Uani 1 1 d . . . . .
H26 H 0.3528 -0.0417 0.6688 0.050 Uiso 1 1 calc R . . . .
C27 C 0.2708(2) 0.0888(2) 0.7279(2) 0.0453(7) Uani 1 1 d . . . . .
H27 H 0.2896 0.0543 0.7678 0.054 Uiso 1 1 calc R . . . .
C28 C 0.2269(2) 0.1604(2) 0.7480(2) 0.0483(8) Uani 1 1 d . . . . .
H28 H 0.2160 0.1741 0.8008 0.058 Uiso 1 1 calc R . . . .
C29 C 0.1984(2) 0.2128(2) 0.6880(2) 0.0449(7) Uani 1 1 d . . . . .
C30 C 0.2139(2) 0.19293(19) 0.6089(2) 0.0419(7) Uani 1 1 d . . . . .
H30 H 0.1946 0.2282 0.5699 0.050 Uiso 1 1 calc R . . . .
C31 C 0.25846(19) 0.11960(17) 0.58798(19) 0.0375(6) Uani 1 1 d . . . . .
C32 C 0.2882(2) 0.06602(18) 0.64836(19) 0.0397(7) Uani 1 1 d . . . . .
C33 C 0.22612(19) 0.22910(17) 0.3531(2) 0.0382(6) Uani 1 1 d . . . . .
C34 C 0.44695(17) 0.03825(15) 0.21385(17) 0.0289(5) Uani 1 1 d . . . . .
C35 C 0.47159(18) 0.09746(14) 0.25412(16) 0.0296(5) Uani 1 1 d . . . . .
C36 C 0.55526(19) 0.12433(16) 0.22693(17) 0.0324(6) Uani 1 1 d . . . . .
H36 H 0.5709 0.1655 0.2505 0.039 Uiso 1 1 calc R . . . .
C37 C 0.61263(19) 0.08922(16) 0.16591(18) 0.0344(6) Uani 1 1 d . . . . .
H37 H 0.6675 0.1074 0.1482 0.041 Uiso 1 1 calc R . . . .
C38 C 0.6554(2) -0.01428(17) 0.07070(18) 0.0367(6) Uani 1 1 d . . . . .
H38 H 0.7112 0.0017 0.0569 0.044 Uiso 1 1 calc R . . . .
C39 C 0.6368(2) -0.07620(17) 0.03483(18) 0.0359(6) Uani 1 1 d . . . . .
H39 H 0.6798 -0.1024 -0.0024 0.043 Uiso 1 1 calc R . . . .
C40 C 0.55252(19) -0.09976(16) 0.05465(17) 0.0326(6) Uani 1 1 d . . . . .
C41 C 0.48845(19) -0.06215(16) 0.11092(17) 0.0319(6) Uani 1 1 d . . . . .
H41 H 0.4328 -0.0782 0.1232 0.038 Uiso 1 1 calc R . . . .
C42 C 0.50701(18) 0.00049(15) 0.14977(16) 0.0294(5) Uani 1 1 d . . . . .
C43 C 0.59209(19) 0.02547(16) 0.12789(17) 0.0323(6) Uani 1 1 d . . . . .
C44 C 0.24034(18) -0.02800(16) 0.27815(18) 0.0332(6) Uani 1 1 d . . . . .
Fe3 Fe 0.31908(3) 0.61737(2) 0.22942(2) 0.02605(10) Uani 1 1 d . . . . .
N25 N 0.29911(15) 0.69552(12) 0.31047(13) 0.0278(4) Uani 1 1 d . . . . .
N26 N 0.43942(14) 0.64508(12) 0.21053(13) 0.0273(4) Uani 1 1 d . . . . .
N27 N 0.29767(15) 0.70702(12) 0.14770(13) 0.0283(5) Uani 1 1 d . . . . .
N28 N 0.19596(15) 0.60176(13) 0.24219(13) 0.0307(5) Uani 1 1 d . . . . .
N29 N 0.35330(15) 0.53744(13) 0.15036(13) 0.0283(5) Uani 1 1 d . . . . .
N30 N 0.33049(15) 0.52315(13) 0.30821(13) 0.0280(4) Uani 1 1 d . . . . .
C45 C 0.22865(18) 0.71462(16) 0.36679(16) 0.0308(5) Uani 1 1 d . . . . .
H45 H 0.1799 0.6874 0.3724 0.037 Uiso 1 1 calc R . . . .
C46 C 0.2251(2) 0.77400(17) 0.41781(17) 0.0352(6) Uani 1 1 d . . . . .
H46 H 0.1754 0.7841 0.4579 0.042 Uiso 1 1 calc R . . . .
C47 C 0.29478(19) 0.81743(16) 0.40889(16) 0.0330(6) Uani 1 1 d . . . . .
H47 H 0.2922 0.8580 0.4418 0.040 Uiso 1 1 calc R . . . .
C48 C 0.37031(18) 0.79996(15) 0.34940(16) 0.0286(5) Uani 1 1 d . . . . .
C49 C 0.44704(19) 0.84163(15) 0.33302(17) 0.0323(6) Uani 1 1 d . . . . .
H49 H 0.4477 0.8851 0.3613 0.039 Uiso 1 1 calc R . . . .
C50 C 0.51882(19) 0.81877(16) 0.27684(18) 0.0342(6) Uani 1 1 d . . . . .
H50 H 0.5673 0.8476 0.2662 0.041 Uiso 1 1 calc R . . . .
C51 C 0.52050(18) 0.75042(16) 0.23368(17) 0.0308(6) Uani 1 1 d . . . . .
C52 C 0.59368(19) 0.72009(17) 0.17810(17) 0.0341(6) Uani 1 1 d . . . . .
H52 H 0.6446 0.7457 0.1651 0.041 Uiso 1 1 calc R . . . .
C53 C 0.58831(19) 0.65203(17) 0.14358(17) 0.0345(6) Uani 1 1 d . . . . .
H53 H 0.6364 0.6300 0.1082 0.041 Uiso 1 1 calc R . . . .
C54 C 0.51076(17) 0.61600(16) 0.16165(16) 0.0288(5) Uani 1 1 d . . . . .
H54 H 0.5089 0.5694 0.1384 0.035 Uiso 1 1 calc R . . . .
C55 C 0.44556(18) 0.71056(15) 0.24777(15) 0.0277(5) Uani 1 1 d . . . . .
C56 C 0.36968(17) 0.73694(15) 0.30361(15) 0.0272(5) Uani 1 1 d . . . . .
C57 C 0.1475(2) 0.54462(19) 0.28739(18) 0.0388(7) Uani 1 1 d . . . . .
H57 H 0.1713 0.5062 0.3210 0.047 Uiso 1 1 calc R . . . .
C58 C 0.0624(2) 0.5407(2) 0.28587(19) 0.0435(7) Uani 1 1 d . . . . .
H58 H 0.0308 0.4996 0.3179 0.052 Uiso 1 1 calc R . . . .
C59 C 0.0250(2) 0.5965(2) 0.2380(2) 0.0423(7) Uani 1 1 d . . . . .
H59 H -0.0319 0.5940 0.2376 0.051 Uiso 1 1 calc R . . . .
C60 C 0.0739(2) 0.65785(18) 0.18917(18) 0.0361(6) Uani 1 1 d . . . . .
C61 C 0.0424(2) 0.72017(19) 0.13585(19) 0.0411(7) Uani 1 1 d . . . . .
H61 H -0.0144 0.7220 0.1331 0.049 Uiso 1 1 calc R . . . .
C62 C 0.0939(2) 0.77576(18) 0.08995(19) 0.0400(7) Uani 1 1 d . . . . .
H62 H 0.0720 0.8154 0.0561 0.048 Uiso 1 1 calc R . . . .
C63 C 0.1818(2) 0.77527(17) 0.09208(17) 0.0342(6) Uani 1 1 d . . . . .
C64 C 0.2392(2) 0.83152(16) 0.04558(18) 0.0371(6) Uani 1 1 d . . . . .
H64 H 0.2204 0.8739 0.0124 0.045 Uiso 1 1 calc R . . . .
C65 C 0.3231(2) 0.82321(17) 0.04971(17) 0.0355(6) Uani 1 1 d . . . . .
H65 H 0.3618 0.8594 0.0185 0.043 Uiso 1 1 calc R . . . .
C66 C 0.35016(19) 0.75989(16) 0.10118(16) 0.0309(6) Uani 1 1 d . . . . .
H66 H 0.4074 0.7547 0.1028 0.037 Uiso 1 1 calc R . . . .
C67 C 0.21373(18) 0.71509(15) 0.14334(16) 0.0290(5) Uani 1 1 d . . . . .
C68 C 0.15925(18) 0.65697(16) 0.19288(16) 0.0301(5) Uani 1 1 d . . . . .
C69 C 0.35995(19) 0.54571(16) 0.07046(16) 0.0317(6) Uani 1 1 d . . . . .
H69 H 0.3439 0.5953 0.0457 0.038 Uiso 1 1 calc R . . . .
C70 C 0.3903(2) 0.48229(17) 0.02254(17) 0.0364(6) Uani 1 1 d . . . . .
H70 H 0.3937 0.4902 -0.0330 0.044 Uiso 1 1 calc R . . . .
C71 C 0.4149(2) 0.40875(17) 0.05730(18) 0.0375(6) Uani 1 1 d . . . . .
H71 H 0.4362 0.3669 0.0254 0.045 Uiso 1 1 calc R . . . .
C72 C 0.4079(2) 0.39698(16) 0.14158(17) 0.0345(6) Uani 1 1 d . . . . .
C73 C 0.4289(2) 0.32251(17) 0.18594(18) 0.0368(6) Uani 1 1 d . . . . .
H73 H 0.4530 0.2787 0.1578 0.044 Uiso 1 1 calc R . . . .
C74 C 0.4142(2) 0.31494(17) 0.26774(19) 0.0384(7) Uani 1 1 d . . . . .
H74 H 0.4285 0.2659 0.2948 0.046 Uiso 1 1 calc R . . . .
C75 C 0.37723(19) 0.38081(16) 0.31387(17) 0.0330(6) Uani 1 1 d . . . . .
C76 C 0.3520(2) 0.37525(17) 0.39935(18) 0.0376(6) Uani 1 1 d . . . . .
H76 H 0.3586 0.3264 0.4303 0.045 Uiso 1 1 calc R . . . .
C77 C 0.3175(2) 0.44256(17) 0.43639(17) 0.0360(6) Uani 1 1 d . . . . .
H77 H 0.2999 0.4396 0.4928 0.043 Uiso 1 1 calc R . . . .
C78 C 0.30889(18) 0.51599(17) 0.38903(16) 0.0317(6) Uani 1 1 d . . . . .
H78 H 0.2871 0.5616 0.4152 0.038 Uiso 1 1 calc R . . . .
C79 C 0.36225(18) 0.45523(15) 0.27145(16) 0.0295(5) Uani 1 1 d . . . . .
C80 C 0.37593(18) 0.46321(15) 0.18541(16) 0.0291(5) Uani 1 1 d . . . . .
O9 O 0.06862(15) 1.12984(12) 1.02850(13) 0.0426(5) Uani 1 1 d . . . . .
N31 N 0.03471(17) 1.19948(15) 1.13683(16) 0.0414(6) Uani 1 1 d . . . . .
C81 C 0.0344(2) 1.2108(2) 1.2203(2) 0.0518(8) Uani 1 1 d . . . . .
H81A H 0.0601 1.2598 1.2202 0.078 Uiso 1 1 calc GR . . . .
H81B H 0.0663 1.1663 1.2424 0.078 Uiso 1 1 calc GR . . . .
H81C H -0.0236 1.2137 1.2529 0.078 Uiso 1 1 calc GR . . . .
C82 C -0.0160(2) 1.2593(2) 1.0959(2) 0.0494(8) Uani 1 1 d . . . . .
H82A H -0.0669 1.2365 1.0928 0.074 Uiso 1 1 calc GR . . . .
H82B H 0.0171 1.2756 1.0419 0.074 Uiso 1 1 calc GR . . . .
H82C H -0.0316 1.3053 1.1259 0.074 Uiso 1 1 calc GR . . . .
C83 C 0.0749(2) 1.13753(18) 1.0991(2) 0.0404(7) Uani 1 1 d . . . . .
C84 C 0.1298(2) 1.0775(2) 1.1404(2) 0.0464(7) Uani 1 1 d . . . . .
H84A H 0.0946 1.0513 1.1892 0.070 Uiso 1 1 calc GR . . . .
H84B H 0.1726 1.1048 1.1541 0.070 Uiso 1 1 calc GR . . . .
H84C H 0.1572 1.0380 1.1044 0.070 Uiso 1 1 calc GR . . . .
O11 O 0.7791(2) -0.35648(18) 0.0088(2) 0.0719(8) Uani 1 1 d . . . . .
N32 N 0.8440(3) -0.4752(3) 0.0364(4) 0.1075(17) Uani 1 1 d . . . . .
C90 C 0.8838(4) -0.5542(3) 0.0185(4) 0.103(2) Uani 1 1 d . . . . .
H90A H 0.9267 -0.5690 0.0483 0.155 Uiso 1 1 calc GR . . . .
H90B H 0.9100 -0.5531 -0.0387 0.155 Uiso 1 1 calc GR . . . .
H90C H 0.8411 -0.5929 0.0341 0.155 Uiso 1 1 calc GR . . . .
C91 C 0.8194(4) -0.4554(4) 0.1280(3) 0.0932(18) Uani 1 1 d . . . . .
H91A H 0.7673 -0.4797 0.1569 0.140 Uiso 1 1 calc GR . . . .
H91B H 0.8113 -0.3982 0.1294 0.140 Uiso 1 1 calc GR . . . .
H91C H 0.8646 -0.4764 0.1533 0.140 Uiso 1 1 calc GR . . . .
C92 C 0.8194(3) -0.4241(3) -0.0129(4) 0.0811(14) Uani 1 1 d . . . . .
C94 C 0.8426(3) -0.4411(3) -0.1005(3) 0.0669(11) Uani 1 1 d . . . . .
H94A H 0.8203 -0.3973 -0.1328 0.100 Uiso 1 1 calc GR . . . .
H94B H 0.8185 -0.4899 -0.1046 0.100 Uiso 1 1 calc GR . . . .
H94C H 0.9038 -0.4471 -0.1200 0.100 Uiso 1 1 calc GR . . . .
O12 O 0.1456(2) 0.38923(14) 0.58852(16) 0.0619(7) Uani 1 1 d . . . . .
H12A H 0.1342 0.3975 0.5423 0.074 Uiso 1 1 d R . . . .
H12B H 0.1543 0.4340 0.6020 0.074 Uiso 1 1 d R . . . .
O15 O 0.8321(4) -0.2449(3) 0.0856(4) 0.0667(14) Uani 0.5 1 d . U P . .
H15A H 0.8614 -0.2112 0.0506 0.080 Uiso 0.5 1 d R . P . .
H15B H 0.8163 -0.2788 0.0606 0.080 Uiso 0.5 1 d R . P . .
O16 O 0.67411(17) -0.23937(14) -0.05604(15) 0.0503(6) Uani 1 1 d . . . . .
H16A H 0.6983 -0.2271 -0.1060 0.075 Uiso 1 1 d G . . . .
H16B H 0.7095 -0.2736 -0.0389 0.075 Uiso 1 1 d G . . . .
C96 C 0.0232(3) 0.6994(5) 0.5857(3) 0.095(2) Uani 1 1 d . . . . .
H96A H 0.0372 0.6462 0.6088 0.142 Uiso 0.5 1 calc GR . P A 1
H96B H -0.0319 0.7189 0.6163 0.142 Uiso 0.5 1 calc GR . P A 1
H96C H 0.0657 0.7345 0.5876 0.142 Uiso 0.5 1 calc GR . P A 1
H96D H 0.073(10) 0.725(9) 0.608(10) 0.142 Uiso 0.5 1 d R . P B 2
H96E H 0.049(11) 0.642(9) 0.565(9) 0.142 Uiso 0.5 1 d R . P C 2
H96F H -0.043(10) 0.696(8) 0.631(9) 0.142 Uiso 0.5 1 d R . P D 2
C97 C -0.0216(3) 0.8438(3) 0.5078(3) 0.0646(11) Uani 1 1 d . . . . .
H97A H 0.0127 0.8871 0.4796 0.097 Uiso 0.5 1 calc GR . P E 1
H97B H -0.0111 0.8296 0.5607 0.097 Uiso 0.5 1 calc GR . P E 1
H97C H -0.0812 0.8604 0.5136 0.097 Uiso 0.5 1 calc GR . P E 1
H97D H -0.060(7) 0.845(7) 0.569(7) 0.097 Uiso 0.5 1 d R . P F 2
H97E H -0.078(7) 0.868(7) 0.489(7) 0.097 Uiso 0.5 1 d R . P G 2
H97F H 0.021(7) 0.881(7) 0.485(8) 0.097 Uiso 0.5 1 d R . P H 2
C99 C 0.0068(2) 0.7788(2) 0.3718(2) 0.0448(7) Uani 1 1 d . . . . .
H99A H -0.0476 0.8000 0.3626 0.067 Uiso 0.5 1 calc GR . P I 1
H99B H 0.0211 0.7269 0.3522 0.067 Uiso 0.5 1 calc GR . P I 1
H99C H 0.0501 0.8147 0.3434 0.067 Uiso 0.5 1 calc GR . P I 1
H99D H -0.010(6) 0.739(5) 0.334(5) 0.067 Uiso 0.5 1 d R . P J 2
H99E H 0.071(6) 0.804(5) 0.346(5) 0.067 Uiso 0.5 1 d R . P K 2
H99F H -0.056(6) 0.822(5) 0.380(5) 0.067 Uiso 0.5 1 d R . P L 2
O18 O 0.0492(12) 0.6521(10) 0.4571(12) 0.069(4) Uani 0.5 1 d . . P M 1
N34 N 0.0017(4) 0.7710(4) 0.4595(4) 0.0363(12) Uani 0.5 1 d . . P M 1
C95 C 0.0209(5) 0.6972(5) 0.4953(5) 0.0495(18) Uani 0.5 1 d . . P M 1
O17 O 0.0297(11) 0.6367(9) 0.4466(11) 0.065(3) Uani 0.5 1 d . . P M 2
N33 N 0.0071(4) 0.7584(5) 0.5143(4) 0.0554(15) Uani 0.5 1 d . . P M 2
C98 C 0.0169(5) 0.7268(7) 0.4469(6) 0.0493(18) Uani 0.5 1 d . . P M 2
O13 O 0.1106(8) 0.4092(6) 0.4439(7) 0.110(3) Uani 0.4 1 d . . P N 1
H13A H 0.0672 0.3795 0.4504 0.164 Uiso 0.4 1 d R . P N 1
H13B H 0.1505 0.3797 0.4132 0.164 Uiso 0.4 1 d R . P N 1
O14 O 0.0613(5) 0.4675(4) 0.4765(4) 0.105(2) Uani 0.6 1 d . . P O 2
H14A H 0.0563 0.5161 0.4868 0.157 Uiso 0.6 1 d R . P O 2
H14B H 0.0105 0.4524 0.4917 0.157 Uiso 0.6 1 d R . P O 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 O1 1.9004(18) . ?
Fe1 O3 1.8925(19) . ?
Fe1 N1 1.907(2) . ?
Fe1 N6 1.923(2) . ?
Fe1 N7 1.915(2) . ?
Fe1 N12 1.917(2) . ?
O1 C2 1.303(3) . ?
O2 H2 0.8200 . ?
O2 C7 1.347(3) . ?
O3 C0AA 1.315(3) . ?
O4 H4 0.8200 . ?
O4 C18 1.355(3) . ?
N1 N2 1.311(3) . ?
N1 C1 1.377(3) . ?
N2 C11 1.396(3) . ?
N3 N4 1.358(3) . ?
N3 C11 1.328(3) . ?
N4 N5 1.318(3) . ?
N5 N6 1.340(3) . ?
N6 C11 1.342(3) . ?
N7 N8 1.296(3) . ?
N7 C12 1.369(3) . ?
N8 C22 1.390(4) . ?
N9 N10 1.362(4) . ?
N9 C22 1.318(4) . ?
N10 N11 1.317(3) . ?
N11 N12 1.339(3) . ?
N12 C22 1.352(3) . ?
C0AA C12 1.422(4) . ?
C0AA C14 1.413(4) . ?
C1 C2 1.429(4) . ?
C1 C9 1.431(4) . ?
C2 C3 1.422(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.359(4) . ?
C4 H4A 0.9300 . ?
C4 C10 1.428(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
C5 C10 1.403(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(4) . ?
C7 C8 1.386(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(4) . ?
C9 C10 1.433(4) . ?
C12 C20 1.438(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(4) . ?
C15 H15 0.9300 . ?
C15 C21 1.426(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(4) . ?
C16 C21 1.408(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(4) . ?
C18 C19 1.385(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.403(4) . ?
C20 C21 1.415(4) . ?
Fe2 O5 1.8904(19) . ?
Fe2 O7 1.889(2) . ?
Fe2 N13 1.921(2) . ?
Fe2 N18 1.935(2) . ?
Fe2 N19 1.923(2) . ?
Fe2 N24 1.925(2) . ?
O5 C24 1.308(4) . ?
O6 H6A 0.8200 . ?
O6 C29 1.352(4) . ?
O7 C35 1.311(3) . ?
O8 H8A 0.8200 . ?
O8 C40 1.357(3) . ?
N13 N14 1.298(3) . ?
N13 C23 1.369(4) . ?
N14 C33 1.385(4) . ?
N15 N16 1.355(4) . ?
N15 C33 1.333(4) . ?
N16 N17 1.324(4) . ?
N17 N18 1.329(4) . ?
N18 C33 1.352(4) . ?
N19 N20 1.297(3) . ?
N19 C34 1.370(4) . ?
N20 C44 1.389(4) . ?
N21 N22 1.354(4) . ?
N21 C44 1.326(4) . ?
N22 N23 1.323(4) . ?
N23 N24 1.335(4) . ?
N24 C44 1.352(4) . ?
C23 C24 1.417(4) . ?
C23 C31 1.449(4) . ?
C24 C25 1.408(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(5) . ?
C26 H26 0.9300 . ?
C26 C32 1.418(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(5) . ?
C27 C32 1.413(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.405(5) . ?
C29 C30 1.390(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.404(4) . ?
C31 C32 1.429(4) . ?
C34 C35 1.423(4) . ?
C34 C42 1.434(4) . ?
C35 C36 1.413(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.360(4) . ?
C37 H37 0.9300 . ?
C37 C43 1.431(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(4) . ?
C38 C43 1.403(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.404(4) . ?
C40 C41 1.383(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.411(4) . ?
C42 C43 1.422(4) . ?
Fe3 N25 1.977(2) . ?
Fe3 N26 1.984(2) . ?
Fe3 N27 1.987(2) . ?
Fe3 N28 1.990(2) . ?
Fe3 N29 1.969(2) . ?
Fe3 N30 1.969(2) . ?
N25 C45 1.330(4) . ?
N25 C56 1.369(4) . ?
N26 C54 1.329(3) . ?
N26 C55 1.365(3) . ?
N27 C66 1.327(4) . ?
N27 C67 1.374(4) . ?
N28 C57 1.333(4) . ?
N28 C68 1.369(3) . ?
N29 C69 1.334(3) . ?
N29 C80 1.371(3) . ?
N30 C78 1.328(3) . ?
N30 C79 1.365(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.397(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.369(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.407(4) . ?
C48 C49 1.434(4) . ?
C48 C56 1.399(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.360(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.439(4) . ?
C51 C52 1.410(4) . ?
C51 C55 1.396(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.374(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.418(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.394(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.365(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.408(5) . ?
C60 C61 1.441(4) . ?
C60 C68 1.400(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.345(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.434(4) . ?
C63 C64 1.409(4) . ?
C63 C67 1.400(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.372(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.402(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.421(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.401(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.369(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.407(4) . ?
C72 C73 1.435(4) . ?
C72 C80 1.403(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.349(4) . ?
C74 H74 0.9300 . ?
C74 C75 1.434(4) . ?
C75 C76 1.407(4) . ?
C75 C79 1.394(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.367(4) . ?
C77 H77 0.9300 . ?
C77 C78 1.401(4) . ?
C78 H78 0.9300 . ?
C79 C80 1.422(4) . ?
O9 C83 1.263(4) . ?
N31 C81 1.464(4) . ?
N31 C82 1.459(4) . ?
N31 C83 1.321(4) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C84 1.508(4) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
O11 C92 1.299(6) . ?
N32 C90 1.450(7) . ?
N32 C91 1.585(8) . ?
N32 C92 1.237(7) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C94 1.507(7) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8501 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8501 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8500 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C96 H96D 1.12(16) . ?
C96 H96E 1.07(15) . ?
C96 H96F 1.15(15) . ?
C96 C95 1.563(11) . ?
C96 N33 1.531(9) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C97 H97D 1.08(12) . ?
C97 H97E 1.07(12) . ?
C97 H97F 0.96(12) . ?
C97 N34 1.527(9) . ?
C97 N33 1.463(9) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C99 H99D 1.10(9) . ?
C99 H99E 1.12(9) . ?
C99 H99F 1.18(9) . ?
C99 N34 1.472(7) . ?
C99 C98 1.494(11) . ?
O18 C95 1.057(19) . ?
N34 C95 1.355(9) . ?
O17 C98 1.508(18) . ?
N33 C98 1.298(12) . ?
O13 H13A 0.8784 . ?
O13 H13B 0.8756 . ?
O14 H14A 0.8496 . ?
O14 H14B 0.8499 . ?

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 N1 84.21(8) . . ?
O1 Fe1 N6 163.70(9) . . ?
O1 Fe1 N7 95.67(8) . . ?
O1 Fe1 N12 91.21(9) . . ?
O3 Fe1 O1 90.81(8) . . ?
O3 Fe1 N1 94.17(9) . . ?
O3 Fe1 N6 92.64(9) . . ?
O3 Fe1 N7 84.30(8) . . ?
O3 Fe1 N12 164.37(9) . . ?
N1 Fe1 N6 79.65(9) . . ?
N1 Fe1 N7 178.46(10) . . ?
N1 Fe1 N12 101.46(10) . . ?
N7 Fe1 N6 100.53(9) . . ?
N7 Fe1 N12 80.08(9) . . ?
N12 Fe1 N6 89.74(9) . . ?
C2 O1 Fe1 111.46(16) . . ?
C7 O2 H2 109.5 . . ?
C0AA O3 Fe1 111.36(16) . . ?
C18 O4 H4 109.5 . . ?
N2 N1 Fe1 121.64(16) . . ?
N2 N1 C1 124.0(2) . . ?
C1 N1 Fe1 114.38(17) . . ?
N1 N2 C11 106.4(2) . . ?
C11 N3 N4 104.1(2) . . ?
N5 N4 N3 110.7(2) . . ?
N4 N5 N6 107.6(2) . . ?
N5 N6 Fe1 141.59(18) . . ?
N5 N6 C11 106.4(2) . . ?
C11 N6 Fe1 111.64(16) . . ?
N8 N7 Fe1 121.07(18) . . ?
N8 N7 C12 124.7(2) . . ?
C12 N7 Fe1 114.18(16) . . ?
N7 N8 C22 107.1(2) . . ?
C22 N9 N10 104.3(2) . . ?
N11 N10 N9 111.1(2) . . ?
N10 N11 N12 106.8(2) . . ?
N11 N12 Fe1 141.92(18) . . ?
N11 N12 C22 107.0(2) . . ?
C22 N12 Fe1 110.92(18) . . ?
O3 C0AA C12 120.2(2) . . ?
O3 C0AA C14 120.0(2) . . ?
C14 C0AA C12 119.8(2) . . ?
N1 C1 C2 109.4(2) . . ?
N1 C1 C9 128.3(2) . . ?
C2 C1 C9 122.2(2) . . ?
O1 C2 C1 120.4(2) . . ?
O1 C2 C3 120.5(2) . . ?
C3 C2 C1 119.0(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4A 118.5 . . ?
C3 C4 C10 123.0(2) . . ?
C10 C4 H4A 118.5 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C10 121.3(2) . . ?
C10 C5 H5 119.3 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
O2 C7 C6 122.4(2) . . ?
O2 C7 C8 117.2(2) . . ?
C8 C7 C6 120.4(3) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C1 C9 C10 116.5(2) . . ?
C8 C9 C1 124.6(2) . . ?
C8 C9 C10 118.9(2) . . ?
C4 C10 C9 119.8(2) . . ?
C5 C10 C4 121.3(2) . . ?
C5 C10 C9 118.9(3) . . ?
N3 C11 N2 128.2(2) . . ?
N3 C11 N6 111.2(2) . . ?
N6 C11 N2 120.6(2) . . ?
N7 C12 C0AA 109.9(2) . . ?
N7 C12 C20 128.7(2) . . ?
C0AA C12 C20 121.4(2) . . ?
C0AA C14 H14 120.6 . . ?
C15 C14 C0AA 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C21 122.8(3) . . ?
C21 C15 H15 118.6 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C21 121.2(3) . . ?
C21 C16 H16 119.4 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
O4 C18 C17 122.4(2) . . ?
O4 C18 C19 116.4(2) . . ?
C19 C18 C17 121.2(2) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C12 124.3(2) . . ?
C19 C20 C21 118.8(2) . . ?
C21 C20 C12 116.9(2) . . ?
C16 C21 C15 120.6(3) . . ?
C16 C21 C20 119.4(2) . . ?
C20 C21 C15 120.0(2) . . ?
N9 C22 N8 128.4(2) . . ?
N9 C22 N12 110.7(2) . . ?
N12 C22 N8 120.8(2) . . ?
O5 Fe2 N13 83.79(9) . . ?
O5 Fe2 N18 163.22(10) . . ?
O5 Fe2 N19 93.31(9) . . ?
O5 Fe2 N24 90.94(10) . . ?
O7 Fe2 O5 90.63(9) . . ?
O7 Fe2 N13 93.79(9) . . ?
O7 Fe2 N18 90.17(9) . . ?
O7 Fe2 N19 83.89(9) . . ?
O7 Fe2 N24 163.43(10) . . ?
N13 Fe2 N18 79.44(10) . . ?
N13 Fe2 N19 176.27(10) . . ?
N13 Fe2 N24 102.78(11) . . ?
N19 Fe2 N18 103.44(10) . . ?
N19 Fe2 N24 79.55(10) . . ?
N24 Fe2 N18 93.05(10) . . ?
C24 O5 Fe2 111.98(17) . . ?
C29 O6 H6A 109.5 . . ?
C35 O7 Fe2 111.69(17) . . ?
C40 O8 H8A 109.5 . . ?
N14 N13 Fe2 121.7(2) . . ?
N14 N13 C23 124.0(3) . . ?
C23 N13 Fe2 114.13(18) . . ?
N13 N14 C33 106.7(2) . . ?
C33 N15 N16 104.0(3) . . ?
N17 N16 N15 110.6(2) . . ?
N16 N17 N18 108.2(3) . . ?
N17 N18 Fe2 143.0(2) . . ?
N17 N18 C33 106.2(2) . . ?
C33 N18 Fe2 110.7(2) . . ?
N20 N19 Fe2 121.36(19) . . ?
N20 N19 C34 124.0(2) . . ?
C34 N19 Fe2 114.45(18) . . ?
N19 N20 C44 107.0(2) . . ?
C44 N21 N22 104.2(2) . . ?
N23 N22 N21 111.2(2) . . ?
N22 N23 N24 107.0(3) . . ?
N23 N24 Fe2 141.9(2) . . ?
N23 N24 C44 106.9(2) . . ?
C44 N24 Fe2 111.23(19) . . ?
N13 C23 C24 109.9(3) . . ?
N13 C23 C31 128.0(3) . . ?
C24 C23 C31 122.0(3) . . ?
O5 C24 C23 120.1(3) . . ?
O5 C24 C25 120.3(3) . . ?
C25 C24 C23 119.6(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C32 122.8(3) . . ?
C32 C26 H26 118.6 . . ?
C28 C27 H27 119.1 . . ?
C28 C27 C32 121.8(3) . . ?
C32 C27 H27 119.1 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
O6 C29 C28 117.1(3) . . ?
O6 C29 C30 122.0(3) . . ?
C30 C29 C28 120.9(3) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C23 124.7(3) . . ?
C30 C31 C32 119.5(3) . . ?
C32 C31 C23 115.7(3) . . ?
C26 C32 C31 120.4(3) . . ?
C27 C32 C26 121.3(3) . . ?
C27 C32 C31 118.3(3) . . ?
N15 C33 N14 127.5(3) . . ?
N15 C33 N18 111.1(3) . . ?
N18 C33 N14 121.4(2) . . ?
N19 C34 C35 109.3(2) . . ?
N19 C34 C42 129.2(2) . . ?
C35 C34 C42 121.5(2) . . ?
O7 C35 C34 120.6(3) . . ?
O7 C35 C36 119.7(2) . . ?
C36 C35 C34 119.7(3) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.1(3) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C43 122.7(3) . . ?
C43 C37 H37 118.6 . . ?
C39 C38 H38 119.3 . . ?
C39 C38 C43 121.3(3) . . ?
C43 C38 H38 119.3 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.5(3) . . ?
C40 C39 H39 120.3 . . ?
O8 C40 C39 121.3(3) . . ?
O8 C40 C41 117.9(3) . . ?
C41 C40 C39 120.8(3) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C34 124.5(3) . . ?
C41 C42 C43 118.6(3) . . ?
C43 C42 C34 116.9(2) . . ?
C38 C43 C37 120.8(3) . . ?
C38 C43 C42 119.4(3) . . ?
C42 C43 C37 119.8(3) . . ?
N21 C44 N20 128.5(3) . . ?
N21 C44 N24 110.7(3) . . ?
N24 C44 N20 120.8(2) . . ?
N25 Fe3 N26 82.19(9) . . ?
N25 Fe3 N27 88.83(9) . . ?
N25 Fe3 N28 95.81(9) . . ?
N26 Fe3 N27 91.09(9) . . ?
N26 Fe3 N28 173.59(9) . . ?
N27 Fe3 N28 82.76(9) . . ?
N29 Fe3 N25 173.02(9) . . ?
N29 Fe3 N26 91.50(9) . . ?
N29 Fe3 N27 94.28(9) . . ?
N29 Fe3 N28 90.79(9) . . ?
N30 Fe3 N25 94.32(9) . . ?
N30 Fe3 N26 94.32(9) . . ?
N30 Fe3 N27 174.06(9) . . ?
N30 Fe3 N28 91.90(9) . . ?
N30 Fe3 N29 83.15(9) . . ?
C45 N25 Fe3 130.18(19) . . ?
C45 N25 C56 117.2(2) . . ?
C56 N25 Fe3 112.53(18) . . ?
C54 N26 Fe3 130.25(19) . . ?
C54 N26 C55 117.0(2) . . ?
C55 N26 Fe3 112.27(18) . . ?
C66 N27 Fe3 130.12(19) . . ?
C66 N27 C67 117.6(2) . . ?
C67 N27 Fe3 112.27(17) . . ?
C57 N28 Fe3 129.8(2) . . ?
C57 N28 C68 117.5(2) . . ?
C68 N28 Fe3 112.66(18) . . ?
C69 N29 Fe3 130.27(18) . . ?
C69 N29 C80 117.5(2) . . ?
C80 N29 Fe3 112.20(17) . . ?
C78 N30 Fe3 130.06(19) . . ?
C78 N30 C79 117.3(2) . . ?
C79 N30 Fe3 112.52(17) . . ?
N25 C45 H45 118.7 . . ?
N25 C45 C46 122.5(3) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.2(3) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 C49 124.8(2) . . ?
C56 C48 C47 116.9(3) . . ?
C56 C48 C49 118.3(3) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(3) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.7(3) . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 124.2(3) . . ?
C55 C51 C50 118.5(3) . . ?
C55 C51 C52 117.3(3) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 C51 118.7(3) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
N26 C54 C53 123.1(3) . . ?
N26 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
N26 C55 C51 123.8(3) . . ?
N26 C55 C56 115.7(2) . . ?
C51 C55 C56 120.5(2) . . ?
N25 C56 C48 123.8(3) . . ?
N25 C56 C55 115.7(2) . . ?
C48 C56 C55 120.4(3) . . ?
N28 C57 H57 119.0 . . ?
N28 C57 C58 122.0(3) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.8(3) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 119.1(3) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 C61 124.7(3) . . ?
C68 C60 C59 116.8(3) . . ?
C68 C60 C61 118.4(3) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.9(3) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.5(3) . . ?
C63 C62 H62 119.3 . . ?
C64 C63 C62 124.4(3) . . ?
C67 C63 C62 118.5(3) . . ?
C67 C63 C64 117.2(3) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4(3) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
N27 C66 C65 122.8(3) . . ?
N27 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
N27 C67 C63 123.3(3) . . ?
N27 C67 C68 116.4(2) . . ?
C63 C67 C68 120.3(3) . . ?
N28 C68 C60 123.8(3) . . ?
N28 C68 C67 115.8(2) . . ?
C60 C68 C67 120.4(2) . . ?
N29 C69 H69 118.8 . . ?
N29 C69 C70 122.3(2) . . ?
C70 C69 H69 118.8 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.1(3) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.5(3) . . ?
C72 C71 H71 120.2 . . ?
C71 C72 C73 125.2(3) . . ?
C80 C72 C71 116.9(2) . . ?
C80 C72 C73 118.0(3) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.2(3) . . ?
C74 C73 H73 119.4 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.5(3) . . ?
C75 C74 H74 119.3 . . ?
C76 C75 C74 124.7(2) . . ?
C79 C75 C74 118.1(3) . . ?
C79 C75 C76 117.2(3) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.2(2) . . ?
C77 C76 H76 120.4 . . ?
C76 C77 H77 120.1 . . ?
C76 C77 C78 119.8(3) . . ?
C78 C77 H77 120.1 . . ?
N30 C78 C77 122.7(3) . . ?
N30 C78 H78 118.7 . . ?
C77 C78 H78 118.7 . . ?
N30 C79 C75 123.6(2) . . ?
N30 C79 C80 115.8(2) . . ?
C75 C79 C80 120.5(2) . . ?
N29 C80 C72 123.7(2) . . ?
N29 C80 C79 115.8(2) . . ?
C72 C80 C79 120.5(2) . . ?
C82 N31 C81 116.6(3) . . ?
C83 N31 C81 123.9(3) . . ?
C83 N31 C82 119.4(3) . . ?
N31 C81 H81A 109.5 . . ?
N31 C81 H81B 109.5 . . ?
N31 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N31 C82 H82A 109.5 . . ?
N31 C82 H82B 109.5 . . ?
N31 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O9 C83 N31 120.2(3) . . ?
O9 C83 C84 120.6(3) . . ?
N31 C83 C84 119.2(3) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 N32 C91 118.4(5) . . ?
C92 N32 C90 125.1(7) . . ?
C92 N32 C91 116.1(5) . . ?
N32 C90 H90A 109.5 . . ?
N32 C90 H90B 109.5 . . ?
N32 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N32 C91 H91A 109.5 . . ?
N32 C91 H91B 109.5 . . ?
N32 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O11 C92 C94 121.1(4) . . ?
N32 C92 O11 121.7(6) . . ?
N32 C92 C94 117.1(5) . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H12A O12 H12B 108.5 . . ?
H15A O15 H15B 108.4 . . ?
H16A O16 H16B 104.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H96D C96 H96E 107(10) . . ?
H96D C96 H96F 114(10) . . ?
H96E C96 H96F 114(10) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
N33 C96 H96D 107(7) . . ?
N33 C96 H96E 110(8) . . ?
N33 C96 H96F 104(7) . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
H97D C97 H97E 87(9) . . ?
H97D C97 H97F 121(10) . . ?
H97E C97 H97F 107(9) . . ?
N34 C97 H97A 109.5 . . ?
N34 C97 H97B 109.5 . . ?
N34 C97 H97C 109.5 . . ?
N33 C97 H97D 97(6) . . ?
N33 C97 H97E 124(6) . . ?
N33 C97 H97F 117(7) . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
H99D C99 H99E 115(6) . . ?
H99D C99 H99F 97(6) . . ?
H99E C99 H99F 120(6) . . ?
N34 C99 H99A 109.5 . . ?
N34 C99 H99B 109.5 . . ?
N34 C99 H99C 109.5 . . ?
C98 C99 H99D 106(5) . . ?
C98 C99 H99E 104(4) . . ?
C98 C99 H99F 115(4) . . ?
C99 N34 C97 121.3(5) . . ?
C95 N34 C97 121.2(7) . . ?
C95 N34 C99 117.5(7) . . ?
O18 C95 C96 127.5(14) . . ?
O18 C95 N34 117.7(15) . . ?
N34 C95 C96 112.0(8) . . ?
C97 N33 C96 132.3(6) . . ?
C98 N33 C96 114.9(9) . . ?
C98 N33 C97 112.7(9) . . ?
C99 C98 O17 119.9(9) . . ?
N33 C98 C99 120.0(11) . . ?
N33 C98 O17 119.8(11) . . ?
H13A O13 H13B 99.0 . . ?
H14A O14 H14B 104.5 . . ?

_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 1.781
_oxdiff_exptl_absorpt_empirical_full_min 0.742
