# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Mondal_1_262_2
_database_code_depnum_ccdc_archive 'CCDC 2442949'
loop_
_audit_author_name
_audit_author_address
'Marco Flores'
;Arizona State University
United States of America
;
_audit_update_record             
;
2025-04-10 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Mondal_1_262_2
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H78 Fe2 N2 P6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1388.98

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.7264(5)
_cell_length_b                   15.2574(3)
_cell_length_c                   21.1376(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.9700(10)
_cell_angle_gamma                90
_cell_volume                     6931.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9652
_cell_measurement_theta_min      2.2876
_cell_measurement_theta_max      25.2529
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'dark black'
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904

_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ' microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            349913
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             12710
_reflns_number_gt                10789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0894
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_number_reflns         12710
_refine_ls_number_parameters     831
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+5.9205P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service (BIS) v8.5.0.15-rc12 (Bruker Nano, Inc., 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2019)'
_computing_structure_solution    'XT, VERSION 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-4 (Bruker AXS Inc., 2023)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.43801(2) 0.37830(2) 0.49894(2) 0.01437(7) Uani d . . . 1 . .
Fe Fe2 0.05947(2) 0.87970(2) 0.49078(2) 0.01218(7) Uani d . . . 1 . .
P P1 0.48111(2) 0.32307(3) 0.59485(3) 0.01932(11) Uani d . . . 1 . .
P P2 0.34702(2) 0.37349(3) 0.50829(2) 0.01451(11) Uani d . . . 1 . .
P P3 0.42387(2) 0.24979(3) 0.45428(2) 0.01560(11) Uani d . . . 1 . .
P P4 0.06554(2) 0.74809(3) 0.52902(2) 0.01306(10) Uani d . . . 1 . .
P P5 0.03475(2) 0.82576(3) 0.39210(2) 0.01376(10) Uani d . . . 1 . .
P P6 0.15671(2) 0.87908(3) 0.50195(2) 0.01315(10) Uani d . . . 1 . .
N N1 0.48175(7) 0.46993(10) 0.49440(8) 0.0163(3) Uani d . . . 1 . .
N N2 0.01632(7) 0.96858(10) 0.50060(7) 0.0132(3) Uani d . . . 1 . .
C C1 0.56368(10) 0.29094(14) 0.61041(11) 0.0263(5) Uani d . . . 1 . .
C C2 0.59259(10) 0.31933(14) 0.56564(11) 0.0274(5) Uani d . . . 1 . .
H H2 0.570163 0.354677 0.528660 0.033000 Uiso calc U . R 1 . .
C C3 0.65386(11) 0.29688(16) 0.57404(12) 0.0327(5) Uani d . . . 1 . .
H H3 0.673404 0.317093 0.543286 0.039000 Uiso calc U . R 1 . .
C C4 0.68597(12) 0.24511(18) 0.62729(13) 0.0399(6) Uani d . . . 1 . .
H H4 0.727812 0.229269 0.632998 0.048000 Uiso calc U . R 1 . .
C C5 0.65823(12) 0.2158(2) 0.67264(13) 0.0442(7) Uani d . . . 1 . .
H H5 0.680750 0.179696 0.709090 0.053000 Uiso calc U . R 1 . .
C C6 0.59669(11) 0.23964(17) 0.66454(12) 0.0352(5) Uani d . . . 1 . .
H H6 0.577591 0.220750 0.696035 0.042000 Uiso calc U . R 1 . .
C C7 0.49041(10) 0.39761(14) 0.66600(10) 0.0224(4) Uani d . . . 1 . .
C C8 0.52992(11) 0.46893(16) 0.67102(11) 0.0329(5) Uani d . . . 1 . .
H H8 0.552848 0.474115 0.640793 0.039000 Uiso calc U . R 1 . .
C C9 0.53613(12) 0.53236(16) 0.71961(12) 0.0368(6) Uani d . . . 1 . .
H H9 0.563227 0.580692 0.722457 0.044000 Uiso calc U . R 1 . .
C C10 0.50334(13) 0.52580(17) 0.76371(12) 0.0406(6) Uani d . . . 1 . .
H H10 0.508180 0.568826 0.797516 0.049000 Uiso calc U . R 1 . .
C C11 0.46359(13) 0.45662(19) 0.75852(13) 0.0456(7) Uani d . . . 1 . .
H H11 0.440289 0.452284 0.788443 0.055000 Uiso calc U . R 1 . .
C C12 0.45706(12) 0.39249(16) 0.70963(12) 0.0358(6) Uani d . . . 1 . .
H H12 0.429298 0.344899 0.706501 0.043000 Uiso calc U . R 1 . .
C C13 0.32446(9) 0.46174(13) 0.55557(9) 0.0185(4) Uani d . . . 1 . .
C C14 0.36177(11) 0.53575(14) 0.57427(11) 0.0279(5) Uani d . . . 1 . .
H H14 0.398846 0.540339 0.562989 0.034000 Uiso calc U . R 1 . .
C C15 0.34507(13) 0.60323(16) 0.60946(13) 0.0386(6) Uani d . . . 1 . .
H H15 0.370555 0.653919 0.621478 0.046000 Uiso calc U . R 1 . .
C C16 0.29169(12) 0.59695(16) 0.62701(12) 0.0355(6) Uani d . . . 1 . .
H H16 0.280523 0.643097 0.651063 0.043000 Uiso calc U . R 1 . .
C C17 0.25463(11) 0.52311(15) 0.60935(11) 0.0291(5) Uani d . . . 1 . .
H H17 0.218137 0.518219 0.621716 0.035000 Uiso calc U . R 1 . .
C C18 0.27068(10) 0.45607(14) 0.57356(10) 0.0225(4) Uani d . . . 1 . .
H H18 0.244765 0.405837 0.561203 0.027000 Uiso calc U . R 1 . .
C C19 0.27900(9) 0.37531(13) 0.43131(10) 0.0180(4) Uani d . . . 1 . .
C C20 0.26347(10) 0.45503(14) 0.39798(10) 0.0230(4) Uani d . . . 1 . .
H H20 0.286078 0.506361 0.416788 0.028000 Uiso calc U . R 1 . .
C C21 0.21523(10) 0.46028(14) 0.33748(10) 0.0259(5) Uani d . . . 1 . .
H H21 0.204620 0.515307 0.315718 0.031000 Uiso calc U . R 1 . .
C C22 0.18266(10) 0.38611(15) 0.30881(11) 0.0254(5) Uani d . . . 1 . .
H H22 0.149370 0.390212 0.267753 0.031000 Uiso calc U . R 1 . .
C C23 0.19857(10) 0.30599(14) 0.33993(10) 0.0238(4) Uani d . . . 1 . .
H H23 0.177008 0.254551 0.319721 0.029000 Uiso calc U . R 1 . .
C C24 0.24633(9) 0.30062(14) 0.40109(10) 0.0206(4) Uani d . . . 1 . .
H H24 0.256789 0.245358 0.422503 0.025000 Uiso calc U . R 1 . .
C C25 0.37621(9) 0.23381(13) 0.36579(10) 0.0182(4) Uani d . . . 1 . .
C C26 0.35646(10) 0.30638(15) 0.32447(10) 0.0240(4) Uani d . . . 1 . .
H H26 0.365917 0.363739 0.342371 0.029000 Uiso calc U . R 1 . .
C C27 0.32296(10) 0.29529(17) 0.25708(11) 0.0304(5) Uani d . . . 1 . .
H H27 0.310254 0.345151 0.229028 0.036000 Uiso calc U . R 1 . .
C C28 0.30803(10) 0.21240(17) 0.23062(11) 0.0319(5) Uani d . . . 1 . .
H H28 0.285036 0.205355 0.184540 0.038000 Uiso calc U . R 1 . .
C C29 0.32654(10) 0.13964(16) 0.27117(11) 0.0301(5) Uani d . . . 1 . .
H H29 0.315981 0.082506 0.253193 0.036000 Uiso calc U . R 1 . .
C C30 0.36071(10) 0.15047(14) 0.33845(10) 0.0241(4) Uani d . . . 1 . .
H H30 0.373660 0.100349 0.366161 0.029000 Uiso calc U . R 1 . .
C C31 0.49340(9) 0.19046(13) 0.45028(10) 0.0216(4) Uani d . . . 1 . .
C C32 0.51763(10) 0.21446(15) 0.39964(12) 0.0281(5) Uani d . . . 1 . .
H H32 0.497472 0.258663 0.368467 0.034000 Uiso calc U . R 1 . .
C C33 0.57072(11) 0.17440(16) 0.39453(13) 0.0353(6) Uani d . . . 1 . .
H H33 0.586038 0.190313 0.359318 0.042000 Uiso calc U . R 1 . .
C C34 0.60145(11) 0.11137(15) 0.44049(14) 0.0364(6) Uani d . . . 1 . .
H H34 0.637948 0.084323 0.437078 0.044000 Uiso calc U . R 1 . .
C C35 0.57893(11) 0.08809(15) 0.49106(13) 0.0329(5) Uani d . . . 1 . .
H H35 0.600317 0.045462 0.523036 0.040000 Uiso calc U . R 1 . .
C C36 0.52484(10) 0.12667(13) 0.49576(11) 0.0260(5) Uani d . . . 1 . .
H H36 0.509289 0.109162 0.530447 0.031000 Uiso calc U . R 1 . .
C C37 0.44464(10) 0.22234(13) 0.61391(10) 0.0235(4) Uani d . . . 1 . .
H H37A 0.473106 0.172460 0.616163 0.028000 Uiso calc U . R 1 . .
H H37B 0.440160 0.228901 0.658723 0.028000 Uiso calc U . R 1 . .
C C38 0.33334(10) 0.27582(13) 0.55444(10) 0.0204(4) Uani d . . . 1 . .
H H38A 0.334180 0.294988 0.599468 0.024000 Uiso calc U . R 1 . .
H H38B 0.291000 0.253388 0.530823 0.024000 Uiso calc U . R 1 . .
C C39 0.38622(9) 0.16987(13) 0.49568(10) 0.0185(4) Uani d . . . 1 . .
H H39A 0.344183 0.156421 0.464489 0.022000 Uiso calc U . R 1 . .
H H39B 0.410552 0.114784 0.503249 0.022000 Uiso calc U . R 1 . .
C C40 0.37979(9) 0.19936(13) 0.56290(9) 0.0191(4) Uani d . . . 1 . .
C C41 0.35432(11) 0.12073(14) 0.59151(11) 0.0268(5) Uani d . . . 1 . .
H H41A 0.347960 0.137846 0.633502 0.040000 Uiso calc U . R 1 . .
H H41B 0.384173 0.072261 0.599951 0.040000 Uiso calc U . R 1 . .
H H41C 0.314603 0.102014 0.559292 0.040000 Uiso calc U . R 1 . .
C C42 0.11081(9) 0.72046(13) 0.61671(9) 0.0167(4) Uani d . . . 1 . .
C C43 0.13368(10) 0.78732(14) 0.66275(10) 0.0225(4) Uani d . . . 1 . .
H H43 0.127603 0.846771 0.648769 0.027000 Uiso calc U . R 1 . .
C C44 0.16563(11) 0.76715(16) 0.72966(11) 0.0304(5) Uani d . . . 1 . .
H H44 0.181315 0.812861 0.761160 0.036000 Uiso calc U . R 1 . .
C C45 0.17442(10) 0.68025(16) 0.74999(11) 0.0288(5) Uani d . . . 1 . .
H H45 0.196127 0.666732 0.795499 0.035000 Uiso calc U . R 1 . .
C C46 0.15198(10) 0.61358(15) 0.70482(11) 0.0248(5) Uani d . . . 1 . .
H H46 0.158210 0.554206 0.718971 0.030000 Uiso calc U . R 1 . .
C C47 0.12021(9) 0.63352(13) 0.63853(10) 0.0208(4) Uani d . . . 1 . .
H H47 0.104575 0.587378 0.607409 0.025000 Uiso calc U . R 1 . .
C C48 -0.00853(9) 0.69924(13) 0.52970(9) 0.0163(4) Uani d . . . 1 . .
C C49 -0.04509(10) 0.75182(14) 0.55625(10) 0.0226(4) Uani d . . . 1 . .
H H49 -0.031871 0.809684 0.570608 0.027000 Uiso calc U . R 1 . .
C C50 -0.10041(10) 0.72051(14) 0.56189(11) 0.0264(5) Uani d . . . 1 . .
H H50 -0.124689 0.756890 0.580256 0.032000 Uiso calc U . R 1 . .
C C51 -0.12049(10) 0.63649(14) 0.54090(10) 0.0239(4) Uani d . . . 1 . .
H H51 -0.158001 0.614669 0.545584 0.029000 Uiso calc U . R 1 . .
C C52 -0.08551(9) 0.58471(13) 0.51310(10) 0.0215(4) Uani d . . . 1 . .
H H52 -0.099600 0.527569 0.497523 0.026000 Uiso calc U . R 1 . .
C C53 -0.02971(9) 0.61569(13) 0.50774(10) 0.0186(4) Uani d . . . 1 . .
H H53 -0.005873 0.579260 0.488846 0.022000 Uiso calc U . R 1 . .
C C54 -0.03646(9) 0.75797(13) 0.36639(9) 0.0178(4) Uani d . . . 1 . .
C C55 -0.08572(9) 0.78556(14) 0.38756(10) 0.0222(4) Uani d . . . 1 . .
H H55 -0.081324 0.837081 0.413927 0.027000 Uiso calc U . R 1 . .
C C56 -0.14089(10) 0.73859(15) 0.37050(11) 0.0276(5) Uani d . . . 1 . .
H H56 -0.174339 0.758792 0.384318 0.033000 Uiso calc U . R 1 . .
C C57 -0.14737(10) 0.66205(15) 0.33326(11) 0.0300(5) Uani d . . . 1 . .
H H57 -0.184729 0.628921 0.322549 0.036000 Uiso calc U . R 1 . .
C C58 -0.09910(11) 0.63456(15) 0.31197(11) 0.0298(5) Uani d . . . 1 . .
H H58 -0.103257 0.582263 0.286488 0.036000 Uiso calc U . R 1 . .
C C59 -0.04462(10) 0.68279(14) 0.32753(10) 0.0242(4) Uani d . . . 1 . .
H H59 -0.012284 0.664080 0.311331 0.029000 Uiso calc U . R 1 . .
C C60 0.01259(9) 0.89700(13) 0.31780(9) 0.0172(4) Uani d . . . 1 . .
C C61 -0.01602(9) 0.97663(13) 0.32086(10) 0.0210(4) Uani d . . . 1 . .
H H61 -0.019506 0.996180 0.362160 0.025000 Uiso calc U . R 1 . .
C C62 -0.03954(10) 1.02777(14) 0.26384(11) 0.0266(5) Uani d . . . 1 . .
H H62 -0.058828 1.082339 0.266257 0.032000 Uiso calc U . R 1 . .
C C63 -0.03487(10) 0.99924(14) 0.20345(11) 0.0262(5) Uani d . . . 1 . .
H H63 -0.051606 1.033842 0.164337 0.031000 Uiso calc U . R 1 . .
C C64 -0.00597(10) 0.92064(15) 0.19993(10) 0.0251(5) Uani d . . . 1 . .
H H64 -0.002315 0.901646 0.158562 0.030000 Uiso calc U . R 1 . .
C C65 0.01771(9) 0.86950(14) 0.25670(10) 0.0222(4) Uani d . . . 1 . .
H H65 0.037526 0.815426 0.254110 0.027000 Uiso calc U . R 1 . .
C C66 0.18170(9) 0.95095(12) 0.44492(9) 0.0160(4) Uani d . . . 1 . .
C C67 0.14096(9) 1.01667(13) 0.41103(10) 0.0202(4) Uani d . . . 1 . .
H H67 0.102356 1.024122 0.418765 0.024000 Uiso calc U . R 1 . .
C C68 0.15608(10) 1.07124(14) 0.36621(10) 0.0241(4) Uani d . . . 1 . .
H H68 0.127722 1.115510 0.343352 0.029000 Uiso calc U . R 1 . .
C C69 0.21226(10) 1.06163(14) 0.35454(10) 0.0250(5) Uani d . . . 1 . .
H H69 0.222408 1.098880 0.323585 0.030000 Uiso calc U . R 1 . .
C C70 0.25362(10) 0.99723(14) 0.38839(11) 0.0252(5) Uani d . . . 1 . .
H H70 0.292337 0.990577 0.380786 0.030000 Uiso calc U . R 1 . .
C C71 0.23860(9) 0.94227(13) 0.43347(10) 0.0210(4) Uani d . . . 1 . .
H H71 0.267286 0.898530 0.456631 0.025000 Uiso calc U . R 1 . .
C C72 0.21140(9) 0.91428(13) 0.58313(9) 0.0175(4) Uani d . . . 1 . .
C C73 0.19369(10) 0.98745(14) 0.61231(10) 0.0234(4) Uani d . . . 1 . .
H H73 0.156806 1.018260 0.588530 0.028000 Uiso calc U . R 1 . .
C C74 0.22919(11) 1.01569(15) 0.67546(11) 0.0298(5) Uani d . . . 1 . .
H H74 0.216593 1.065633 0.694636 0.036000 Uiso calc U . R 1 . .
C C75 0.28290(11) 0.97136(16) 0.71063(11) 0.0325(5) Uani d . . . 1 . .
H H75 0.306774 0.990234 0.754264 0.039000 Uiso calc U . R 1 . .
C C76 0.30187(11) 0.89967(16) 0.68239(11) 0.0306(5) Uani d . . . 1 . .
H H76 0.339088 0.869667 0.706308 0.037000 Uiso calc U . R 1 . .
C C77 0.26636(10) 0.87138(14) 0.61877(10) 0.0232(4) Uani d . . . 1 . .
H H77 0.279748 0.822259 0.599420 0.028000 Uiso calc U . R 1 . .
C C78 0.09712(9) 0.66738(12) 0.48238(9) 0.0156(4) Uani d . . . 1 . .
H H78A 0.122600 0.623902 0.514475 0.019000 Uiso calc U . R 1 . .
H H78B 0.061934 0.635616 0.450386 0.019000 Uiso calc U . R 1 . .
C C79 0.09636(9) 0.75544(12) 0.37911(9) 0.0158(4) Uani d . . . 1 . .
H H79A 0.076573 0.710651 0.344927 0.019000 Uiso calc U . R 1 . .
H H79B 0.123418 0.792022 0.361376 0.019000 Uiso calc U . R 1 . .
C C80 0.18718(9) 0.77055(12) 0.48931(9) 0.0157(4) Uani d . . . 1 . .
H H80A 0.220780 0.778939 0.469592 0.019000 Uiso calc U . R 1 . .
H H80B 0.205708 0.742086 0.533428 0.019000 Uiso calc U . R 1 . .
C C81 0.13737(9) 0.70850(12) 0.44343(9) 0.0144(4) Uani d . . . 1 . .
C C82 0.17284(9) 0.63358(12) 0.42322(10) 0.0180(4) Uani d . . . 1 . .
H H82A 0.195577 0.656686 0.394605 0.027000 Uiso calc U . R 1 . .
H H82B 0.143240 0.588830 0.398703 0.027000 Uiso calc U . R 1 . .
H H82C 0.202298 0.607446 0.463453 0.027000 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N1 . 1.7361(16) ?
Fe1 P1 . 2.1186(6) ?
Fe1 P2 . 2.1415(5) ?
Fe1 P3 . 2.1546(6) ?
Fe2 N2 . 1.7251(15) ?
Fe2 P5 . 2.1407(5) ?
Fe2 P6 . 2.1449(5) ?
Fe2 P4 . 2.1521(5) ?
P1 C7 . 1.842(2) ?
P1 C37 . 1.852(2) ?
P1 C1 . 1.862(2) ?
P2 C19 . 1.845(2) ?
P2 C13 . 1.846(2) ?
P2 C38 . 1.862(2) ?
P3 C31 . 1.847(2) ?
P3 C25 . 1.848(2) ?
P3 C39 . 1.8632(19) ?
P4 C48 . 1.8453(19) ?
P4 C42 . 1.8526(19) ?
P4 C78 . 1.8611(18) ?
P5 C60 . 1.8405(19) ?
P5 C54 . 1.847(2) ?
P5 C79 . 1.8537(19) ?
P6 C72 . 1.842(2) ?
P6 C80 . 1.8475(18) ?
P6 C66 . 1.8501(19) ?
N1 N1 3_666 1.208(3) ?
N2 N2 3_576 1.207(3) ?
C1 C2 . 1.385(3) ?
C1 C6 . 1.388(3) ?
C2 C3 . 1.388(3) ?
C3 C4 . 1.375(3) ?
C4 C5 . 1.382(4) ?
C5 C6 . 1.401(3) ?
C7 C12 . 1.373(3) ?
C7 C8 . 1.393(3) ?
C8 C9 . 1.385(3) ?
C9 C10 . 1.373(3) ?
C10 C11 . 1.370(4) ?
C11 C12 . 1.396(3) ?
C13 C14 . 1.390(3) ?
C13 C18 . 1.396(3) ?
C14 C15 . 1.393(3) ?
C15 C16 . 1.382(4) ?
C16 C17 . 1.383(4) ?
C17 C18 . 1.390(3) ?
C19 C20 . 1.392(3) ?
C19 C24 . 1.396(3) ?
C20 C21 . 1.390(3) ?
C21 C22 . 1.380(3) ?
C22 C23 . 1.380(3) ?
C23 C24 . 1.394(3) ?
C25 C26 . 1.391(3) ?
C25 C30 . 1.394(3) ?
C26 C27 . 1.390(3) ?
C27 C28 . 1.380(4) ?
C28 C29 . 1.382(3) ?
C29 C30 . 1.391(3) ?
C31 C36 . 1.391(3) ?
C31 C32 . 1.402(3) ?
C32 C33 . 1.388(3) ?
C33 C34 . 1.384(4) ?
C34 C35 . 1.373(4) ?
C35 C36 . 1.395(3) ?
C37 C40 . 1.557(3) ?
C38 C40 . 1.544(3) ?
C39 C40 . 1.542(3) ?
C40 C41 . 1.539(3) ?
C42 C43 . 1.389(3) ?
C42 C47 . 1.398(3) ?
C43 C44 . 1.398(3) ?
C44 C45 . 1.388(3) ?
C45 C46 . 1.375(3) ?
C46 C47 . 1.386(3) ?
C48 C53 . 1.388(3) ?
C48 C49 . 1.397(3) ?
C49 C50 . 1.386(3) ?
C50 C51 . 1.384(3) ?
C51 C52 . 1.380(3) ?
C52 C53 . 1.392(3) ?
C54 C59 . 1.388(3) ?
C54 C55 . 1.399(3) ?
C55 C56 . 1.386(3) ?
C56 C57 . 1.389(3) ?
C57 C58 . 1.379(3) ?
C58 C59 . 1.385(3) ?
C60 C61 . 1.389(3) ?
C60 C65 . 1.398(3) ?
C61 C62 . 1.389(3) ?
C62 C63 . 1.385(3) ?
C63 C64 . 1.381(3) ?
C64 C65 . 1.385(3) ?
C66 C67 . 1.395(3) ?
C66 C71 . 1.397(3) ?
C67 C68 . 1.386(3) ?
C68 C69 . 1.385(3) ?
C69 C70 . 1.387(3) ?
C70 C71 . 1.392(3) ?
C72 C77 . 1.394(3) ?
C72 C73 . 1.396(3) ?
C73 C74 . 1.385(3) ?
C74 C75 . 1.382(3) ?
C75 C76 . 1.381(3) ?
C76 C77 . 1.393(3) ?
C78 C81 . 1.549(2) ?
C79 C81 . 1.551(3) ?
C80 C81 . 1.551(3) ?
C81 C82 . 1.537(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Fe1 P1 . . 106.16(6) ?
N1 Fe1 P2 . . 128.33(5) ?
P1 Fe1 P2 . . 93.33(2) ?
N1 Fe1 P3 . . 135.65(5) ?
P1 Fe1 P3 . . 90.80(2) ?
P2 Fe1 P3 . . 89.90(2) ?
N2 Fe2 P5 . . 116.11(5) ?
N2 Fe2 P6 . . 126.57(5) ?
P5 Fe2 P6 . . 92.30(2) ?
N2 Fe2 P4 . . 131.13(5) ?
P5 Fe2 P4 . . 88.38(2) ?
P6 Fe2 P4 . . 90.95(2) ?
C7 P1 C37 . . 105.99(10) ?
C7 P1 C1 . . 100.18(9) ?
C37 P1 C1 . . 103.87(10) ?
C7 P1 Fe1 . . 115.49(7) ?
C37 P1 Fe1 . . 115.97(7) ?
C1 P1 Fe1 . . 113.55(7) ?
C19 P2 C13 . . 99.55(9) ?
C19 P2 C38 . . 103.85(9) ?
C13 P2 C38 . . 100.20(9) ?
C19 P2 Fe1 . . 118.40(6) ?
C13 P2 Fe1 . . 118.13(7) ?
C38 P2 Fe1 . . 113.98(7) ?
C31 P3 C25 . . 96.76(9) ?
C31 P3 C39 . . 103.36(9) ?
C25 P3 C39 . . 100.46(9) ?
C31 P3 Fe1 . . 117.27(7) ?
C25 P3 Fe1 . . 121.23(7) ?
C39 P3 Fe1 . . 114.56(6) ?
C48 P4 C42 . . 96.41(8) ?
C48 P4 C78 . . 104.28(9) ?
C42 P4 C78 . . 101.25(9) ?
C48 P4 Fe2 . . 115.63(6) ?
C42 P4 Fe2 . . 122.34(7) ?
C78 P4 Fe2 . . 114.02(6) ?
C60 P5 C54 . . 96.27(9) ?
C60 P5 C79 . . 103.05(9) ?
C54 P5 C79 . . 105.31(9) ?
C60 P5 Fe2 . . 121.12(7) ?
C54 P5 Fe2 . . 115.42(6) ?
C79 P5 Fe2 . . 113.28(6) ?
C72 P6 C80 . . 103.00(9) ?
C72 P6 C66 . . 100.20(9) ?
C80 P6 C66 . . 103.19(9) ?
C72 P6 Fe2 . . 117.42(6) ?
C80 P6 Fe2 . . 114.16(6) ?
C66 P6 Fe2 . . 116.70(6) ?
N1 N1 Fe1 3_666 . 166.0(2) ?
N2 N2 Fe2 3_576 . 172.32(19) ?
C2 C1 C6 . . 119.4(2) ?
C2 C1 P1 . . 118.13(16) ?
C6 C1 P1 . . 122.52(18) ?
C1 C2 C3 . . 120.9(2) ?
C4 C3 C2 . . 119.3(2) ?
C3 C4 C5 . . 120.9(2) ?
C4 C5 C6 . . 119.6(2) ?
C1 C6 C5 . . 119.9(2) ?
C12 C7 C8 . . 118.4(2) ?
C12 C7 P1 . . 124.84(17) ?
C8 C7 P1 . . 116.40(16) ?
C9 C8 C7 . . 120.7(2) ?
C10 C9 C8 . . 120.4(2) ?
C11 C10 C9 . . 119.4(2) ?
C10 C11 C12 . . 120.5(2) ?
C7 C12 C11 . . 120.6(2) ?
C14 C13 C18 . . 118.69(19) ?
C14 C13 P2 . . 119.69(15) ?
C18 C13 P2 . . 121.62(16) ?
C13 C14 C15 . . 120.4(2) ?
C16 C15 C14 . . 120.5(2) ?
C15 C16 C17 . . 119.6(2) ?
C16 C17 C18 . . 120.1(2) ?
C17 C18 C13 . . 120.7(2) ?
C20 C19 C24 . . 118.15(18) ?
C20 C19 P2 . . 117.47(15) ?
C24 C19 P2 . . 124.05(15) ?
C21 C20 C19 . . 120.7(2) ?
C22 C21 C20 . . 120.5(2) ?
C23 C22 C21 . . 119.8(2) ?
C22 C23 C24 . . 119.9(2) ?
C23 C24 C19 . . 120.95(19) ?
C26 C25 C30 . . 118.63(19) ?
C26 C25 P3 . . 119.60(16) ?
C30 C25 P3 . . 121.75(16) ?
C27 C26 C25 . . 120.3(2) ?
C28 C27 C26 . . 120.5(2) ?
C27 C28 C29 . . 120.0(2) ?
C28 C29 C30 . . 119.7(2) ?
C29 C30 C25 . . 120.9(2) ?
C36 C31 C32 . . 117.99(19) ?
C36 C31 P3 . . 124.48(17) ?
C32 C31 P3 . . 117.46(16) ?
C33 C32 C31 . . 120.8(2) ?
C34 C33 C32 . . 120.3(2) ?
C35 C34 C33 . . 119.7(2) ?
C34 C35 C36 . . 120.4(2) ?
C31 C36 C35 . . 120.8(2) ?
C40 C37 P1 . . 115.22(14) ?
C40 C38 P2 . . 116.18(13) ?
C40 C39 P3 . . 115.94(13) ?
C41 C40 C39 . . 107.17(16) ?
C41 C40 C38 . . 107.72(16) ?
C39 C40 C38 . . 112.31(16) ?
C41 C40 C37 . . 107.20(16) ?
C39 C40 C37 . . 110.60(16) ?
C38 C40 C37 . . 111.56(16) ?
C43 C42 C47 . . 118.92(18) ?
C43 C42 P4 . . 119.57(15) ?
C47 C42 P4 . . 121.44(15) ?
C42 C43 C44 . . 120.0(2) ?
C45 C44 C43 . . 119.9(2) ?
C46 C45 C44 . . 120.5(2) ?
C45 C46 C47 . . 119.6(2) ?
C46 C47 C42 . . 121.0(2) ?
C53 C48 C49 . . 118.35(18) ?
C53 C48 P4 . . 125.90(15) ?
C49 C48 P4 . . 115.74(15) ?
C50 C49 C48 . . 120.74(19) ?
C51 C50 C49 . . 120.35(19) ?
C52 C51 C50 . . 119.41(19) ?
C51 C52 C53 . . 120.42(19) ?
C48 C53 C52 . . 120.70(18) ?
C59 C54 C55 . . 118.11(19) ?
C59 C54 P5 . . 124.94(16) ?
C55 C54 P5 . . 116.95(15) ?
C56 C55 C54 . . 120.8(2) ?
C55 C56 C57 . . 120.2(2) ?
C58 C57 C56 . . 119.4(2) ?
C57 C58 C59 . . 120.4(2) ?
C58 C59 C54 . . 121.1(2) ?
C61 C60 C65 . . 119.08(18) ?
C61 C60 P5 . . 118.63(15) ?
C65 C60 P5 . . 121.94(15) ?
C62 C61 C60 . . 120.33(19) ?
C63 C62 C61 . . 120.0(2) ?
C64 C63 C62 . . 120.20(19) ?
C63 C64 C65 . . 120.00(19) ?
C64 C65 C60 . . 120.37(19) ?
C67 C66 C71 . . 118.46(18) ?
C67 C66 P6 . . 117.88(14) ?
C71 C66 P6 . . 123.66(15) ?
C68 C67 C66 . . 120.82(19) ?
C69 C68 C67 . . 120.4(2) ?
C68 C69 C70 . . 119.51(19) ?
C69 C70 C71 . . 120.26(19) ?
C70 C71 C66 . . 120.53(19) ?
C77 C72 C73 . . 118.22(18) ?
C77 C72 P6 . . 125.54(15) ?
C73 C72 P6 . . 116.14(15) ?
C74 C73 C72 . . 120.9(2) ?
C75 C74 C73 . . 120.1(2) ?
C76 C75 C74 . . 120.0(2) ?
C75 C76 C77 . . 119.9(2) ?
C76 C77 C72 . . 120.8(2) ?
C81 C78 P4 . . 114.19(13) ?
C81 C79 P5 . . 113.89(12) ?
C81 C80 P6 . . 113.95(13) ?
C82 C81 C78 . . 107.47(15) ?
C82 C81 C80 . . 106.61(15) ?
C78 C81 C80 . . 110.62(15) ?
C82 C81 C79 . . 108.65(15) ?
C78 C81 C79 . . 111.25(15) ?
C80 C81 C79 . . 112.01(15) ?


