# Supplementary Information (SI) for Dalton Transactions.
# 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_gud482
_database_code_depnum_ccdc_archive 'CCDC 2394830'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H72 Fe2 N4 O6 P2, C6 H14'
_chemical_formula_sum            'C64 H86 Fe2 N4 O6 P2'
_chemical_formula_weight         1181.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1451(16)
_cell_length_b                   17.4275(14)
_cell_length_c                   21.318(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.412(4)
_cell_angle_gamma                90
_cell_volume                     6364.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12115
_cell_measurement_theta_min      1.510
_cell_measurement_theta_max      28.331

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.242
_exptl_absorpt_coefficient_mu    0.557
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64255
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.510
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15624
_reflns_number_gt                12115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+3.4403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15624
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.83320(2) 0.20108(2) 0.22677(2) 0.01788(6) Uani 1 1 d . . . . .
C1 C 0.82967(10) 0.27124(10) 0.28837(8) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.83353(8) 0.31809(7) 0.32599(6) 0.0327(3) Uani 1 1 d . . . . .
C2 C 0.89947(11) 0.25620(10) 0.18386(8) 0.0276(4) Uani 1 1 d . . . . .
O2 O 0.94267(9) 0.29267(9) 0.15669(7) 0.0433(4) Uani 1 1 d . . . . .
C3 C 0.78994(11) 0.15308(10) 0.15945(8) 0.0255(4) Uani 1 1 d . . . . .
O3 O 0.76528(9) 0.12306(8) 0.11493(6) 0.0365(3) Uani 1 1 d . . . . .
Fe2 Fe 0.68100(2) 0.24464(2) 0.22483(2) 0.01879(6) Uani 1 1 d . . . . .
C4 C 0.72032(11) 0.29633(10) 0.16034(8) 0.0246(4) Uani 1 1 d . . . . .
O4 O 0.74245(8) 0.32806(7) 0.11731(6) 0.0333(3) Uani 1 1 d . . . . .
C5 C 0.61389(11) 0.19098(10) 0.17659(9) 0.0300(4) Uani 1 1 d . . . . .
O5 O 0.56966(9) 0.15636(9) 0.14634(8) 0.0491(4) Uani 1 1 d . . . . .
C6 C 0.68638(10) 0.17318(10) 0.28554(8) 0.0245(4) Uani 1 1 d . . . . .
O6 O 0.68360(8) 0.12613(8) 0.32295(7) 0.0367(3) Uani 1 1 d . . . . .
P1 P 0.88343(2) 0.10820(2) 0.26928(2) 0.01623(9) Uani 1 1 d . . . . .
N1 N 0.90405(8) 0.01979(7) 0.24184(6) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.93809(8) 0.08777(7) 0.33494(6) 0.0167(3) Uani 1 1 d . . . . .
C7 C 0.95171(10) -0.02391(9) 0.28267(8) 0.0199(3) Uani 1 1 d . . . . .
H7 H 0.9684 -0.0747 0.2741 0.024 Uiso 1 1 calc R U . . .
C8 C 0.97099(10) 0.01442(9) 0.33518(8) 0.0200(3) Uani 1 1 d . . . . .
H8 H 1.0031 -0.0057 0.3686 0.024 Uiso 1 1 calc R U . . .
C9 C 0.87615(10) -0.00999(9) 0.18159(7) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.92614(11) -0.00851(9) 0.13163(8) 0.0226(4) Uani 1 1 d . . . . .
C11 C 0.89800(13) -0.03892(11) 0.07444(8) 0.0319(4) Uani 1 1 d . . . . .
H11 H 0.9304 -0.0383 0.0394 0.038 Uiso 1 1 calc R U . . .
C12 C 0.82445(13) -0.06964(11) 0.06793(9) 0.0377(5) Uani 1 1 d . . . . .
H12 H 0.8068 -0.0906 0.0287 0.045 Uiso 1 1 calc R U . . .
C13 C 0.77602(12) -0.07024(11) 0.11781(10) 0.0351(5) Uani 1 1 d . . . . .
H13 H 0.7252 -0.0917 0.1126 0.042 Uiso 1 1 calc R U . . .
C14 C 0.80045(11) -0.03984(10) 0.17588(9) 0.0272(4) Uani 1 1 d . . . . .
C15 C 0.94752(10) 0.13740(9) 0.38907(7) 0.0193(3) Uani 1 1 d . . . . .
C16 C 1.00159(10) 0.19756(9) 0.38774(8) 0.0223(3) Uani 1 1 d . . . . .
C17 C 1.00866(12) 0.24443(10) 0.44077(9) 0.0306(4) Uani 1 1 d . . . . .
H17 H 1.0436 0.2867 0.4410 0.037 Uiso 1 1 calc R U . . .
C18 C 0.96589(12) 0.23049(11) 0.49270(9) 0.0340(4) Uani 1 1 d . . . . .
H18 H 0.9715 0.2633 0.5282 0.041 Uiso 1 1 calc R U . . .
C19 C 0.91496(12) 0.16926(11) 0.49369(9) 0.0319(4) Uani 1 1 d . . . . .
H19 H 0.8869 0.1596 0.5303 0.038 Uiso 1 1 calc R U . . .
C20 C 0.90413(10) 0.12144(10) 0.44175(8) 0.0239(4) Uani 1 1 d . . . . .
C21 C 1.00766(12) 0.02512(10) 0.13658(8) 0.0291(4) Uani 1 1 d . . . . .
H21 H 1.0210 0.0354 0.1819 0.035 Uiso 1 1 calc R U . . .
C22 C 1.06896(12) -0.02960(12) 0.11205(10) 0.0382(5) Uani 1 1 d . . . . .
H22A H 1.1206 -0.0055 0.1162 0.057 Uiso 1 1 calc R U . . .
H22B H 1.0691 -0.0772 0.1365 0.057 Uiso 1 1 calc R U . . .
H22C H 1.0565 -0.0412 0.0678 0.057 Uiso 1 1 calc R U . . .
C23 C 1.01000(15) 0.10152(12) 0.10132(12) 0.0523(7) Uani 1 1 d . . . . .
H23A H 1.0630 0.1227 0.1048 0.078 Uiso 1 1 calc R U . . .
H23B H 0.9951 0.0931 0.0570 0.078 Uiso 1 1 calc R U . . .
H23C H 0.9735 0.1376 0.1196 0.078 Uiso 1 1 calc R U . . .
C24 C 0.74602(11) -0.04043(12) 0.23012(10) 0.0359(5) Uani 1 1 d . . . . .
H24 H 0.7640 0.0009 0.2599 0.043 Uiso 1 1 calc R U . . .
C25 C 0.75212(18) -0.11490(19) 0.26481(14) 0.0786(10) Uani 1 1 d . . . . .
H25A H 0.8069 -0.1248 0.2772 0.118 Uiso 1 1 calc R U . . .
H25B H 0.7212 -0.1122 0.3024 0.118 Uiso 1 1 calc R U . . .
H25C H 0.7323 -0.1565 0.2376 0.118 Uiso 1 1 calc R U . . .
C26 C 0.66208(13) -0.02270(15) 0.20998(13) 0.0548(7) Uani 1 1 d . . . . .
H26A H 0.6599 0.0263 0.1874 0.082 Uiso 1 1 calc R U . . .
H26B H 0.6416 -0.0636 0.1824 0.082 Uiso 1 1 calc R U . . .
H26C H 0.6305 -0.0193 0.2471 0.082 Uiso 1 1 calc R U . . .
C27 C 1.05549(11) 0.20969(10) 0.33385(9) 0.0273(4) Uani 1 1 d . . . . .
H27 H 1.0413 0.1716 0.3002 0.033 Uiso 1 1 calc R U . . .
C28 C 1.04842(12) 0.28991(11) 0.30567(10) 0.0349(4) Uani 1 1 d . . . . .
H28A H 1.0842 0.2948 0.2712 0.052 Uiso 1 1 calc R U . . .
H28B H 0.9947 0.2983 0.2896 0.052 Uiso 1 1 calc R U . . .
H28C H 1.0618 0.3281 0.3381 0.052 Uiso 1 1 calc R U . . .
C29 C 1.14020(13) 0.19498(13) 0.35627(12) 0.0451(5) Uani 1 1 d . . . . .
H29A H 1.1747 0.2029 0.3213 0.068 Uiso 1 1 calc R U . . .
H29B H 1.1547 0.2306 0.3904 0.068 Uiso 1 1 calc R U . . .
H29C H 1.1455 0.1421 0.3714 0.068 Uiso 1 1 calc R U . . .
C30 C 0.84735(12) 0.05502(11) 0.44482(9) 0.0318(4) Uani 1 1 d . . . . .
H30 H 0.8437 0.0301 0.4026 0.038 Uiso 1 1 calc R U . . .
C31 C 0.76591(12) 0.08241(14) 0.46044(10) 0.0413(5) Uani 1 1 d . . . . .
H31A H 0.7307 0.0382 0.4621 0.062 Uiso 1 1 calc R U . . .
H31B H 0.7683 0.1083 0.5013 0.062 Uiso 1 1 calc R U . . .
H31C H 0.7464 0.1182 0.4280 0.062 Uiso 1 1 calc R U . . .
C32 C 0.87684(15) -0.00512(13) 0.49279(12) 0.0511(6) Uani 1 1 d . . . . .
H32A H 0.8393 -0.0475 0.4940 0.077 Uiso 1 1 calc R U . . .
H32B H 0.9275 -0.0249 0.4806 0.077 Uiso 1 1 calc R U . . .
H32C H 0.8825 0.0186 0.5344 0.077 Uiso 1 1 calc R U . . .
P2 P 0.62929(2) 0.33238(2) 0.26966(2) 0.01681(9) Uani 1 1 d . . . . .
N3 N 0.59845(8) 0.42043(7) 0.24675(6) 0.0170(3) Uani 1 1 d . . . . .
N4 N 0.58257(8) 0.34475(7) 0.33671(6) 0.0178(3) Uani 1 1 d . . . . .
C33 C 0.55357(10) 0.45826(9) 0.29032(8) 0.0201(3) Uani 1 1 d . . . . .
H33 H 0.5322 0.5082 0.2845 0.024 Uiso 1 1 calc R U . . .
C34 C 0.54453(10) 0.41509(9) 0.34132(8) 0.0198(3) Uani 1 1 d . . . . .
H34 H 0.5158 0.4304 0.3763 0.024 Uiso 1 1 calc R U . . .
C35 C 0.61695(10) 0.45497(8) 0.18784(7) 0.0171(3) Uani 1 1 d . . . . .
C36 C 0.55899(10) 0.45637(9) 0.13925(7) 0.0186(3) Uani 1 1 d . . . . .
C37 C 0.57893(10) 0.49061(9) 0.08314(8) 0.0221(4) Uani 1 1 d . . . . .
H37 H 0.5415 0.4924 0.0490 0.027 Uiso 1 1 calc R U . . .
C38 C 0.65203(11) 0.52211(10) 0.07598(8) 0.0254(4) Uani 1 1 d . . . . .
H38 H 0.6642 0.5450 0.0371 0.030 Uiso 1 1 calc R U . . .
C39 C 0.70736(11) 0.52054(10) 0.12488(8) 0.0244(4) Uani 1 1 d . . . . .
H39 H 0.7572 0.5429 0.1195 0.029 Uiso 1 1 calc R U . . .
C40 C 0.69114(10) 0.48661(9) 0.18216(8) 0.0202(3) Uani 1 1 d . . . . .
C41 C 0.58108(10) 0.28835(9) 0.38613(8) 0.0220(3) Uani 1 1 d . . . . .
C42 C 0.52210(12) 0.23331(10) 0.38337(9) 0.0289(4) Uani 1 1 d . . . . .
C43 C 0.52205(14) 0.17959(11) 0.43183(11) 0.0407(5) Uani 1 1 d . . . . .
H43 H 0.4830 0.1409 0.4315 0.049 Uiso 1 1 calc R U . . .
C44 C 0.57761(15) 0.18183(12) 0.48001(10) 0.0445(6) Uani 1 1 d . . . . .
H44 H 0.5768 0.1444 0.5124 0.053 Uiso 1 1 calc R U . . .
C45 C 0.63438(14) 0.23742(12) 0.48203(9) 0.0392(5) Uani 1 1 d . . . . .
H45 H 0.6718 0.2384 0.5162 0.047 Uiso 1 1 calc R U . . .
C46 C 0.63808(11) 0.29231(10) 0.43483(8) 0.0279(4) Uani 1 1 d . . . . .
C47 C 0.47776(10) 0.42373(10) 0.14759(8) 0.0227(4) Uani 1 1 d . . . . .
H47 H 0.4653 0.4322 0.1925 0.027 Uiso 1 1 calc R U . . .
C48 C 0.47414(13) 0.33760(12) 0.13609(12) 0.0439(5) Uani 1 1 d . . . . .
H48A H 0.5150 0.3121 0.1620 0.066 Uiso 1 1 calc R U . . .
H48B H 0.4229 0.3181 0.1472 0.066 Uiso 1 1 calc R U . . .
H48C H 0.4822 0.3271 0.0917 0.066 Uiso 1 1 calc R U . . .
C49 C 0.41479(12) 0.46436(14) 0.10773(12) 0.0467(6) Uani 1 1 d . . . . .
H49A H 0.4177 0.5197 0.1155 0.070 Uiso 1 1 calc R U . . .
H49B H 0.4227 0.4543 0.0632 0.070 Uiso 1 1 calc R U . . .
H49C H 0.3634 0.4453 0.1187 0.070 Uiso 1 1 calc R U . . .
C50 C 0.75139(10) 0.48761(10) 0.23664(8) 0.0258(4) Uani 1 1 d . . . . .
H50 H 0.7404 0.4428 0.2642 0.031 Uiso 1 1 calc R U . . .
C51 C 0.83492(11) 0.47948(12) 0.21570(10) 0.0362(5) Uani 1 1 d . . . . .
H51A H 0.8710 0.4805 0.2526 0.054 Uiso 1 1 calc R U . . .
H51B H 0.8404 0.4307 0.1934 0.054 Uiso 1 1 calc R U . . .
H51C H 0.8470 0.5220 0.1876 0.054 Uiso 1 1 calc R U . . .
C52 C 0.74231(13) 0.56029(13) 0.27581(10) 0.0404(5) Uani 1 1 d . . . . .
H52A H 0.7814 0.5603 0.3107 0.061 Uiso 1 1 calc R U . . .
H52B H 0.7498 0.6055 0.2494 0.061 Uiso 1 1 calc R U . . .
H52C H 0.6899 0.5616 0.2924 0.061 Uiso 1 1 calc R U . . .
C53 C 0.45888(12) 0.23101(11) 0.33121(10) 0.0370(5) Uani 1 1 d . . . . .
H53 H 0.4683 0.2745 0.3019 0.044 Uiso 1 1 calc R U . . .
C54 C 0.46209(14) 0.15612(13) 0.29354(11) 0.0472(6) Uani 1 1 d . . . . .
H54A H 0.4207 0.1563 0.2604 0.071 Uiso 1 1 calc R U . . .
H54B H 0.5130 0.1518 0.2746 0.071 Uiso 1 1 calc R U . . .
H54C H 0.4546 0.1124 0.3216 0.071 Uiso 1 1 calc R U . . .
C55 C 0.37815(15) 0.24152(15) 0.35713(14) 0.0586(7) Uani 1 1 d . . . . .
H55A H 0.3386 0.2398 0.3226 0.088 Uiso 1 1 calc R U . . .
H55B H 0.3682 0.2003 0.3870 0.088 Uiso 1 1 calc R U . . .
H55C H 0.3756 0.2912 0.3785 0.088 Uiso 1 1 calc R U . . .
C56 C 0.70026(12) 0.35418(12) 0.43787(9) 0.0351(5) Uani 1 1 d . . . . .
H56 H 0.7072 0.3732 0.3942 0.042 Uiso 1 1 calc R U . . .
C57 C 0.77936(13) 0.32449(15) 0.46369(10) 0.0462(6) Uani 1 1 d . . . . .
H57A H 0.8174 0.3665 0.4647 0.069 Uiso 1 1 calc R U . . .
H57B H 0.7738 0.3047 0.5063 0.069 Uiso 1 1 calc R U . . .
H57C H 0.7975 0.2833 0.4366 0.069 Uiso 1 1 calc R U . . .
C58 C 0.67310(15) 0.42178(13) 0.47734(12) 0.0510(6) Uani 1 1 d . . . . .
H58A H 0.7136 0.4615 0.4791 0.077 Uiso 1 1 calc R U . . .
H58B H 0.6248 0.4430 0.4582 0.077 Uiso 1 1 calc R U . . .
H58C H 0.6635 0.4040 0.5200 0.077 Uiso 1 1 calc R U . . .
C1S C 0.44728(18) 0.38483(18) 0.51637(15) 0.0738(9) Uani 1 1 d . . . . .
H1S1 H 0.4813 0.4240 0.5359 0.111 Uiso 1 1 calc R U . . .
H1S2 H 0.4785 0.3400 0.5057 0.111 Uiso 1 1 calc R U . . .
H1S3 H 0.4216 0.4057 0.4781 0.111 Uiso 1 1 calc R U . . .
C2S C 0.38590(17) 0.36127(16) 0.56189(13) 0.0635(7) Uani 1 1 d . . . . .
H2S1 H 0.4124 0.3415 0.6008 0.076 Uiso 1 1 calc R U . . .
H2S2 H 0.3556 0.4072 0.5732 0.076 Uiso 1 1 calc R U . . .
C3S C 0.33070(16) 0.30126(16) 0.53634(12) 0.0596(7) Uani 1 1 d . . . . .
H3S1 H 0.3608 0.2542 0.5280 0.072 Uiso 1 1 calc R U . . .
H3S2 H 0.3076 0.3195 0.4957 0.072 Uiso 1 1 calc R U . . .
C4S C 0.26496(16) 0.28069(16) 0.57868(12) 0.0591(7) Uani 1 1 d . . . . .
H4S1 H 0.2881 0.2633 0.6196 0.071 Uiso 1 1 calc R U . . .
H4S2 H 0.2345 0.3277 0.5865 0.071 Uiso 1 1 calc R U . . .
C5S C 0.2102(2) 0.2202(2) 0.55419(18) 0.0913(11) Uani 1 1 d . . . . .
H5S1 H 0.2402 0.1724 0.5481 0.110 Uiso 1 1 calc R U . . .
H5S2 H 0.1887 0.2365 0.5125 0.110 Uiso 1 1 calc R U . . .
C6S C 0.14301(19) 0.2022(2) 0.59524(18) 0.0865(10) Uani 1 1 d . . . . .
H6S1 H 0.1104 0.1621 0.5754 0.130 Uiso 1 1 calc R U . . .
H6S2 H 0.1633 0.1844 0.6363 0.130 Uiso 1 1 calc R U . . .
H6S3 H 0.1116 0.2486 0.6006 0.130 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.7714(19) . ?
Fe1 C3 1.7945(18) . ?
Fe1 C1 1.7972(17) . ?
Fe1 P1 2.0292(5) . ?
Fe1 Fe2 2.7164(4) . ?
C1 O1 1.144(2) . ?
C2 O2 1.151(2) . ?
C3 O3 1.149(2) . ?
Fe2 C5 1.7766(19) . ?
Fe2 C6 1.7957(18) . ?
Fe2 C4 1.7983(18) . ?
Fe2 P2 2.0268(5) . ?
C4 O4 1.149(2) . ?
C5 O5 1.146(2) . ?
C6 O6 1.146(2) . ?
P1 N2 1.6894(13) . ?
P1 N1 1.6908(13) . ?
N1 C7 1.395(2) . ?
N1 C9 1.4476(19) . ?
N2 C8 1.397(2) . ?
N2 C15 1.4458(19) . ?
C7 C8 1.333(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.395(2) . ?
C9 C14 1.399(2) . ?
C10 C11 1.397(2) . ?
C10 C21 1.515(3) . ?
C11 C12 1.372(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C14 C24 1.516(3) . ?
C15 C16 1.401(2) . ?
C15 C20 1.401(2) . ?
C16 C17 1.396(2) . ?
C16 C27 1.519(2) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C30 1.516(2) . ?
C21 C22 1.528(3) . ?
C21 C23 1.530(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.495(3) . ?
C24 C26 1.516(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.525(3) . ?
C27 C29 1.531(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.526(3) . ?
C30 C32 1.535(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P2 N4 1.6817(14) . ?
P2 N3 1.6885(13) . ?
N3 C33 1.396(2) . ?
N3 C35 1.4401(19) . ?
N4 C34 1.394(2) . ?
N4 C41 1.442(2) . ?
C33 C34 1.336(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.396(2) . ?
C35 C36 1.405(2) . ?
C36 C37 1.392(2) . ?
C36 C47 1.522(2) . ?
C37 C38 1.383(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(2) . ?
C39 H39 0.9500 . ?
C40 C50 1.522(2) . ?
C41 C42 1.393(3) . ?
C41 C46 1.397(3) . ?
C42 C43 1.394(3) . ?
C42 C53 1.520(3) . ?
C43 C44 1.372(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(3) . ?
C45 H45 0.9500 . ?
C46 C56 1.516(3) . ?
C47 C49 1.520(2) . ?
C47 C48 1.522(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.525(3) . ?
C50 C52 1.529(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.523(3) . ?
C53 C54 1.535(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.531(3) . ?
C56 C57 1.532(3) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C1S C2S 1.518(4) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.498(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.516(4) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.492(4) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.508(5) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C3 95.30(8) . . ?
C2 Fe1 C1 92.90(8) . . ?
C3 Fe1 C1 151.17(8) . . ?
C2 Fe1 P1 113.20(6) . . ?
C3 Fe1 P1 97.97(5) . . ?
C1 Fe1 P1 104.07(6) . . ?
C2 Fe1 Fe2 118.51(6) . . ?
C3 Fe1 Fe2 75.74(6) . . ?
C1 Fe1 Fe2 76.06(6) . . ?
P1 Fe1 Fe2 128.249(17) . . ?
O1 C1 Fe1 174.10(16) . . ?
O2 C2 Fe1 179.05(18) . . ?
O3 C3 Fe1 176.88(18) . . ?
C5 Fe2 C6 93.70(9) . . ?
C5 Fe2 C4 94.34(9) . . ?
C6 Fe2 C4 152.73(8) . . ?
C5 Fe2 P2 112.61(6) . . ?
C6 Fe2 P2 101.17(6) . . ?
C4 Fe2 P2 99.67(5) . . ?
C5 Fe2 Fe1 117.39(6) . . ?
C6 Fe2 Fe1 77.00(6) . . ?
C4 Fe2 Fe1 76.16(6) . . ?
P2 Fe2 Fe1 129.990(17) . . ?
O4 C4 Fe2 176.66(17) . . ?
O5 C5 Fe2 178.74(19) . . ?
O6 C6 Fe2 174.40(17) . . ?
N2 P1 N1 88.73(6) . . ?
N2 P1 Fe1 138.45(5) . . ?
N1 P1 Fe1 131.56(5) . . ?
C7 N1 C9 121.40(12) . . ?
C7 N1 P1 114.02(10) . . ?
C9 N1 P1 124.58(10) . . ?
C8 N2 C15 120.86(13) . . ?
C8 N2 P1 113.93(10) . . ?
C15 N2 P1 125.08(11) . . ?
C8 C7 N1 111.63(14) . . ?
C8 C7 H7 124.2 . . ?
N1 C7 H7 124.2 . . ?
C7 C8 N2 111.69(14) . . ?
C7 C8 H8 124.2 . . ?
N2 C8 H8 124.2 . . ?
C10 C9 C14 122.54(15) . . ?
C10 C9 N1 118.68(15) . . ?
C14 C9 N1 118.77(15) . . ?
C9 C10 C11 117.31(17) . . ?
C9 C10 C21 123.26(15) . . ?
C11 C10 C21 119.43(16) . . ?
C12 C11 C10 121.24(18) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.45(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.96(19) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 117.49(18) . . ?
C13 C14 C24 120.19(17) . . ?
C9 C14 C24 122.33(15) . . ?
C16 C15 C20 122.63(15) . . ?
C16 C15 N2 118.92(15) . . ?
C20 C15 N2 118.41(14) . . ?
C17 C16 C15 117.17(16) . . ?
C17 C16 C27 119.74(16) . . ?
C15 C16 C27 122.94(15) . . ?
C18 C17 C16 121.17(17) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.55(17) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.95(18) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 117.47(16) . . ?
C19 C20 C30 119.16(16) . . ?
C15 C20 C30 123.37(15) . . ?
C10 C21 C22 112.37(15) . . ?
C10 C21 C23 110.21(17) . . ?
C22 C21 C23 110.02(16) . . ?
C10 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 111.3(2) . . ?
C25 C24 C14 110.52(18) . . ?
C26 C24 C14 112.96(18) . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C14 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 C28 112.63(15) . . ?
C16 C27 C29 109.86(16) . . ?
C28 C27 C29 109.58(16) . . ?
C16 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C30 C31 111.47(17) . . ?
C20 C30 C32 110.86(17) . . ?
C31 C30 C32 110.30(17) . . ?
C20 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 P2 N3 88.55(6) . . ?
N4 P2 Fe2 136.96(5) . . ?
N3 P2 Fe2 133.40(5) . . ?
C33 N3 C35 122.04(13) . . ?
C33 N3 P2 114.29(11) . . ?
C35 N3 P2 123.66(10) . . ?
C34 N4 C41 121.69(13) . . ?
C34 N4 P2 114.43(11) . . ?
C41 N4 P2 123.88(11) . . ?
C34 C33 N3 111.18(14) . . ?
C34 C33 H33 124.4 . . ?
N3 C33 H33 124.4 . . ?
C33 C34 N4 111.54(14) . . ?
C33 C34 H34 124.2 . . ?
N4 C34 H34 124.2 . . ?
C40 C35 C36 123.22(14) . . ?
C40 C35 N3 118.39(14) . . ?
C36 C35 N3 118.38(14) . . ?
C37 C36 C35 116.69(15) . . ?
C37 C36 C47 121.31(15) . . ?
C35 C36 C47 121.99(14) . . ?
C38 C37 C36 121.44(16) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C37 120.41(16) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.90(16) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C35 117.33(15) . . ?
C39 C40 C50 120.61(15) . . ?
C35 C40 C50 122.01(15) . . ?
C42 C41 C46 123.31(16) . . ?
C42 C41 N4 118.26(16) . . ?
C46 C41 N4 118.42(15) . . ?
C41 C42 C43 117.01(19) . . ?
C41 C42 C53 122.88(16) . . ?
C43 C42 C53 120.10(18) . . ?
C44 C43 C42 120.9(2) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.86(18) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 121.1(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 116.84(18) . . ?
C45 C46 C56 120.76(18) . . ?
C41 C46 C56 122.38(16) . . ?
C49 C47 C48 110.26(17) . . ?
C49 C47 C36 113.10(15) . . ?
C48 C47 C36 112.41(15) . . ?
C49 C47 H47 106.9 . . ?
C48 C47 H47 106.9 . . ?
C36 C47 H47 106.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C50 C51 113.05(15) . . ?
C40 C50 C52 110.18(15) . . ?
C51 C50 C52 110.82(16) . . ?
C40 C50 H50 107.5 . . ?
C51 C50 H50 107.5 . . ?
C52 C50 H50 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C42 C53 C55 111.24(19) . . ?
C42 C53 C54 111.41(18) . . ?
C55 C53 C54 110.20(18) . . ?
C42 C53 H53 107.9 . . ?
C55 C53 H53 107.9 . . ?
C54 C53 H53 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C46 C56 C58 109.94(18) . . ?
C46 C56 C57 112.67(17) . . ?
C58 C56 C57 110.34(17) . . ?
C46 C56 H56 107.9 . . ?
C58 C56 H56 107.9 . . ?
C57 C56 H56 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 113.6(3) . . ?
C3S C2S H2S1 108.8 . . ?
C1S C2S H2S1 108.8 . . ?
C3S C2S H2S2 108.8 . . ?
C1S C2S H2S2 108.8 . . ?
H2S1 C2S H2S2 107.7 . . ?
C2S C3S C4S 115.0(2) . . ?
C2S C3S H3S1 108.5 . . ?
C4S C3S H3S1 108.5 . . ?
C2S C3S H3S2 108.5 . . ?
C4S C3S H3S2 108.5 . . ?
H3S1 C3S H3S2 107.5 . . ?
C5S C4S C3S 115.6(3) . . ?
C5S C4S H4S1 108.4 . . ?
C3S C4S H4S1 108.4 . . ?
C5S C4S H4S2 108.4 . . ?
C3S C4S H4S2 108.4 . . ?
H4S1 C4S H4S2 107.4 . . ?
C4S C5S C6S 115.4(3) . . ?
C4S C5S H5S1 108.4 . . ?
C6S C5S H5S1 108.4 . . ?
C4S C5S H5S2 108.4 . . ?
C6S C5S H5S2 108.4 . . ?
H5S1 C5S H5S2 107.5 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C7 0.15(12) . . . . ?
Fe1 P1 N1 C7 168.90(9) . . . . ?
N2 P1 N1 C9 -179.67(14) . . . . ?
Fe1 P1 N1 C9 -10.91(16) . . . . ?
N1 P1 N2 C8 -0.09(12) . . . . ?
Fe1 P1 N2 C8 -167.38(9) . . . . ?
N1 P1 N2 C15 -176.00(14) . . . . ?
Fe1 P1 N2 C15 16.71(17) . . . . ?
C9 N1 C7 C8 179.65(15) . . . . ?
P1 N1 C7 C8 -0.17(18) . . . . ?
N1 C7 C8 N2 0.1(2) . . . . ?
C15 N2 C8 C7 176.12(15) . . . . ?
P1 N2 C8 C7 0.01(18) . . . . ?
C7 N1 C9 C10 -80.31(19) . . . . ?
P1 N1 C9 C10 99.49(16) . . . . ?
C7 N1 C9 C14 99.03(19) . . . . ?
P1 N1 C9 C14 -81.16(18) . . . . ?
C14 C9 C10 C11 -0.4(2) . . . . ?
N1 C9 C10 C11 178.87(14) . . . . ?
C14 C9 C10 C21 178.66(16) . . . . ?
N1 C9 C10 C21 -2.0(2) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C21 C10 C11 C12 -179.76(17) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C9 -1.0(3) . . . . ?
C12 C13 C14 C24 179.49(18) . . . . ?
C10 C9 C14 C13 1.2(3) . . . . ?
N1 C9 C14 C13 -178.09(15) . . . . ?
C10 C9 C14 C24 -179.25(16) . . . . ?
N1 C9 C14 C24 1.4(2) . . . . ?
C8 N2 C15 C16 103.03(18) . . . . ?
P1 N2 C15 C16 -81.33(18) . . . . ?
C8 N2 C15 C20 -74.6(2) . . . . ?
P1 N2 C15 C20 101.06(16) . . . . ?
C20 C15 C16 C17 -2.8(3) . . . . ?
N2 C15 C16 C17 179.66(15) . . . . ?
C20 C15 C16 C27 172.77(16) . . . . ?
N2 C15 C16 C27 -4.7(2) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C27 C16 C17 C18 -173.86(18) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C20 -1.7(3) . . . . ?
C18 C19 C20 C15 0.8(3) . . . . ?
C18 C19 C20 C30 -179.76(19) . . . . ?
C16 C15 C20 C19 1.5(3) . . . . ?
N2 C15 C20 C19 179.06(16) . . . . ?
C16 C15 C20 C30 -177.91(17) . . . . ?
N2 C15 C20 C30 -0.4(3) . . . . ?
C9 C10 C21 C22 129.77(17) . . . . ?
C11 C10 C21 C22 -51.1(2) . . . . ?
C9 C10 C21 C23 -107.14(19) . . . . ?
C11 C10 C21 C23 71.9(2) . . . . ?
C13 C14 C24 C25 86.1(3) . . . . ?
C9 C14 C24 C25 -93.4(2) . . . . ?
C13 C14 C24 C26 -39.3(3) . . . . ?
C9 C14 C24 C26 141.21(19) . . . . ?
C17 C16 C27 C28 -59.6(2) . . . . ?
C15 C16 C27 C28 124.93(18) . . . . ?
C17 C16 C27 C29 62.9(2) . . . . ?
C15 C16 C27 C29 -112.61(19) . . . . ?
C19 C20 C30 C31 56.7(2) . . . . ?
C15 C20 C30 C31 -123.88(19) . . . . ?
C19 C20 C30 C32 -66.6(2) . . . . ?
C15 C20 C30 C32 112.8(2) . . . . ?
N4 P2 N3 C33 0.37(12) . . . . ?
Fe2 P2 N3 C33 169.61(9) . . . . ?
N4 P2 N3 C35 179.68(13) . . . . ?
Fe2 P2 N3 C35 -11.08(16) . . . . ?
N3 P2 N4 C34 -0.26(12) . . . . ?
Fe2 P2 N4 C34 -168.79(9) . . . . ?
N3 P2 N4 C41 179.82(14) . . . . ?
Fe2 P2 N4 C41 11.28(17) . . . . ?
C35 N3 C33 C34 -179.72(15) . . . . ?
P2 N3 C33 C34 -0.40(18) . . . . ?
N3 C33 C34 N4 0.2(2) . . . . ?
C41 N4 C34 C33 -179.99(15) . . . . ?
P2 N4 C34 C33 0.09(18) . . . . ?
C33 N3 C35 C40 101.47(18) . . . . ?
P2 N3 C35 C40 -77.78(17) . . . . ?
C33 N3 C35 C36 -77.42(19) . . . . ?
P2 N3 C35 C36 103.32(15) . . . . ?
C40 C35 C36 C37 0.8(2) . . . . ?
N3 C35 C36 C37 179.65(13) . . . . ?
C40 C35 C36 C47 -177.93(15) . . . . ?
N3 C35 C36 C47 0.9(2) . . . . ?
C35 C36 C37 C38 -0.5(2) . . . . ?
C47 C36 C37 C38 178.29(15) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C37 C38 C39 C40 0.7(3) . . . . ?
C38 C39 C40 C35 -0.3(2) . . . . ?
C38 C39 C40 C50 -177.80(16) . . . . ?
C36 C35 C40 C39 -0.4(2) . . . . ?
N3 C35 C40 C39 -179.26(14) . . . . ?
C36 C35 C40 C50 177.01(15) . . . . ?
N3 C35 C40 C50 -1.8(2) . . . . ?
C34 N4 C41 C42 91.45(19) . . . . ?
P2 N4 C41 C42 -88.63(18) . . . . ?
C34 N4 C41 C46 -87.6(2) . . . . ?
P2 N4 C41 C46 92.30(17) . . . . ?
C46 C41 C42 C43 -0.9(3) . . . . ?
N4 C41 C42 C43 -179.91(16) . . . . ?
C46 C41 C42 C53 178.06(18) . . . . ?
N4 C41 C42 C53 -1.0(3) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C53 C42 C43 C44 -178.54(19) . . . . ?
C42 C43 C44 C45 0.5(3) . . . . ?
C43 C44 C45 C46 -1.1(3) . . . . ?
C44 C45 C46 C41 0.6(3) . . . . ?
C44 C45 C46 C56 179.14(19) . . . . ?
C42 C41 C46 C45 0.4(3) . . . . ?
N4 C41 C46 C45 179.38(16) . . . . ?
C42 C41 C46 C56 -178.12(17) . . . . ?
N4 C41 C46 C56 0.9(3) . . . . ?
C37 C36 C47 C49 -28.7(2) . . . . ?
C35 C36 C47 C49 150.02(17) . . . . ?
C37 C36 C47 C48 97.00(19) . . . . ?
C35 C36 C47 C48 -84.3(2) . . . . ?
C39 C40 C50 C51 -36.0(2) . . . . ?
C35 C40 C50 C51 146.62(16) . . . . ?
C39 C40 C50 C52 88.6(2) . . . . ?
C35 C40 C50 C52 -88.8(2) . . . . ?
C41 C42 C53 C55 -118.6(2) . . . . ?
C43 C42 C53 C55 60.4(2) . . . . ?
C41 C42 C53 C54 118.0(2) . . . . ?
C43 C42 C53 C54 -63.0(2) . . . . ?
C45 C46 C56 C58 -85.2(2) . . . . ?
C41 C46 C56 C58 93.2(2) . . . . ?
C45 C46 C56 C57 38.3(3) . . . . ?
C41 C46 C56 C57 -143.30(18) . . . . ?
C1S C2S C3S C4S -175.6(2) . . . . ?
C2S C3S C4S C5S -179.2(3) . . . . ?
C3S C4S C5S C6S -177.6(3) . . . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_g581_mn
_database_code_depnum_ccdc_archive 'CCDC 2394833'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H37 Fe N2 O4 P'
_chemical_formula_sum            'C30 H37 Fe N2 O4 P'
_chemical_formula_weight         576.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   19.504(3)
_cell_length_b                   20.268(3)
_cell_length_c                   7.7710(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3071.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    2024
_cell_measurement_theta_min      2.088
_cell_measurement_theta_max      26.364

_exptl_crystal_description       prism
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.578
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5472
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20806
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.088
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             3136
_reflns_number_gt                2023
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Disorder of P(H)Fe(CO)4 moiety, us of restraints (general RIGU, SADI, DFIX)
for the refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1417P)²+9.8417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3136
_refine_ls_number_parameters     240
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.1081
_refine_ls_wR_factor_ref         0.3211
_refine_ls_wR_factor_gt          0.2661
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.00741(9) 0.7500 0.4471(2) 0.0346(6) Uani 0.621(4) 2 d DS TU P A 1
C1A C 0.0136(6) 0.7500 0.2169(10) 0.040(2) Uani 0.621(4) 2 d DS TU P A 1
O1A O 0.0120(6) 0.7500 0.0727(9) 0.058(3) Uani 0.621(4) 2 d DS TU P A 1
C2A C -0.0841(4) 0.7500 0.4264(17) 0.047(3) Uani 0.621(4) 2 d DS TU P A 1
O2A O -0.1404(4) 0.7500 0.4057(18) 0.099(5) Uani 0.621(4) 2 d DS TU P A 1
C3A C 0.0039(6) 0.6755(4) 0.5703(15) 0.048(2) Uani 0.621(4) 1 d D U P A 1
O3A O -0.0021(9) 0.6293(5) 0.6469(18) 0.089(4) Uani 0.621(4) 1 d D U P A 1
P1A P 0.11918(15) 0.7500 0.4600(5) 0.0286(7) Uani 0.621(4) 2 d DS TU P A 1
H1A H 0.138(5) 0.7500 0.610(4) 0.034 Uiso 0.621(4) 2 d DS U P A 1
Fe1B Fe 0.03267(15) 0.7500 0.5739(4) 0.0405(12) Uani 0.379(4) 2 d DS TU P A 2
C1B C 0.1045(9) 0.7500 0.718(2) 0.048(4) Uani 0.379(4) 2 d DS TU P A 2
O1B O 0.1434(8) 0.7500 0.8217(19) 0.083(6) Uani 0.379(4) 2 d DS TU P A 2
C2B C -0.0335(12) 0.7500 0.414(3) 0.062(6) Uani 0.379(4) 2 d DS TU P A 2
O2B O -0.0732(10) 0.7500 0.311(3) 0.100(8) Uani 0.379(4) 2 d DS TU P A 2
C3B C 0.0032(9) 0.6735(6) 0.661(2) 0.045(4) Uani 0.379(4) 1 d D U P A 2
O3B O -0.0131(10) 0.6249(6) 0.713(3) 0.067(5) Uani 0.379(4) 1 d D U P A 2
P1B P 0.1083(3) 0.7500 0.3687(8) 0.0358(13) Uani 0.379(4) 2 d DS TU P A 2
H1B H 0.075(4) 0.7500 0.227(6) 0.043 Uiso 0.379(4) 2 d DS U P A 2
N1 N 0.1659(2) 0.6904(2) 0.3533(6) 0.0384(10) Uani 1 1 d D U . . .
C4 C 0.2164(3) 0.7172(3) 0.2472(7) 0.0424(12) Uani 1 1 d . U . . .
H4 H 0.2476 0.6913 0.1818 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1686(3) 0.6234(2) 0.4185(7) 0.0375(11) Uani 1 1 d . U . . .
C6 C 0.2183(3) 0.6065(3) 0.5388(7) 0.0420(12) Uani 1 1 d . U . . .
C7 C 0.2169(3) 0.5428(3) 0.6075(8) 0.0522(14) Uani 1 1 d . U . . .
H7 H 0.2499 0.5301 0.6912 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1681(3) 0.4985(3) 0.5545(9) 0.0557(15) Uani 1 1 d . U . . .
H8 H 0.1667 0.4557 0.6047 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1218(3) 0.5147(3) 0.4317(9) 0.0555(15) Uani 1 1 d . U . . .
H9 H 0.0890 0.4829 0.3959 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1211(3) 0.5777(3) 0.3560(8) 0.0453(13) Uani 1 1 d . U . . .
C11 C 0.2754(3) 0.6525(3) 0.5953(9) 0.0554(15) Uani 1 1 d . U . . .
H11 H 0.2625 0.6978 0.5563 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3427(3) 0.6341(4) 0.5018(12) 0.083(2) Uani 1 1 d . U . . .
H12A H 0.3344 0.6322 0.3775 0.124 Uiso 1 1 calc R U . . .
H12B H 0.3777 0.6674 0.5265 0.124 Uiso 1 1 calc R U . . .
H12C H 0.3585 0.5909 0.5421 0.124 Uiso 1 1 calc R U . . .
C13 C 0.2859(5) 0.6558(4) 0.7868(10) 0.089(3) Uani 1 1 d . U . . .
H13A H 0.3234 0.6863 0.8127 0.134 Uiso 1 1 calc R U . . .
H13B H 0.2437 0.6714 0.8420 0.134 Uiso 1 1 calc R U . . .
H13C H 0.2973 0.6118 0.8305 0.134 Uiso 1 1 calc R U . . .
C14 C 0.0746(3) 0.5924(3) 0.2067(9) 0.0606(17) Uani 1 1 d . U . . .
H14 H 0.0668 0.6411 0.2045 0.073 Uiso 1 1 calc R U . . .
C15 C 0.0054(4) 0.5597(5) 0.2156(13) 0.095(3) Uani 1 1 d . U . . .
H15A H -0.0215 0.5718 0.1139 0.143 Uiso 1 1 calc R U . . .
H15B H 0.0113 0.5117 0.2191 0.143 Uiso 1 1 calc R U . . .
H15C H -0.0186 0.5743 0.3196 0.143 Uiso 1 1 calc R U . . .
C16 C 0.1104(5) 0.5738(5) 0.0398(10) 0.089(2) Uani 1 1 d . U . . .
H16A H 0.0801 0.5833 -0.0577 0.133 Uiso 1 1 calc R U . . .
H16B H 0.1527 0.5994 0.0283 0.133 Uiso 1 1 calc R U . . .
H16C H 0.1214 0.5266 0.0412 0.133 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A C3A 1.789(8) 7_575 ?
Fe1A C3A 1.789(8) . ?
Fe1A C2A 1.792(8) . ?
Fe1A C1A 1.792(8) . ?
Fe1A P1A 2.182(3) . ?
C1A O1A 1.121(9) . ?
C2A O2A 1.109(10) . ?
C3A O3A 1.116(9) . ?
P1A N1 1.725(5) . ?
P1A N1 1.725(5) 7_575 ?
P1A H1A 1.221(9) . ?
Fe1B C3B 1.787(9) 7_575 ?
Fe1B C3B 1.787(9) . ?
Fe1B C2B 1.792(9) . ?
Fe1B C1B 1.794(9) . ?
Fe1B P1B 2.172(7) . ?
C1B O1B 1.107(10) . ?
C2B O2B 1.113(10) . ?
C3B O3B 1.111(10) . ?
P1B N1 1.653(5) . ?
P1B N1 1.653(5) 7_575 ?
P1B H1B 1.285(9) . ?
N1 C4 1.396(7) . ?
N1 C5 1.450(6) . ?
C4 C4 1.329(11) 7_575 ?
C4 H4 0.9500 . ?
C5 C6 1.390(7) . ?
C5 C10 1.397(7) . ?
C6 C7 1.399(8) . ?
C6 C11 1.516(8) . ?
C7 C8 1.372(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.355(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(8) . ?
C9 H9 0.9500 . ?
C10 C14 1.503(8) . ?
C11 C13 1.504(9) . ?
C11 C12 1.546(10) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.504(10) . ?
C14 C16 1.521(11) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3A Fe1A C3A 115.1(7) 7_575 . ?
C3A Fe1A C2A 90.6(4) 7_575 . ?
C3A Fe1A C2A 90.6(4) . . ?
C3A Fe1A C1A 122.5(4) 7_575 . ?
C3A Fe1A C1A 122.5(4) . . ?
C2A Fe1A C1A 88.7(6) . . ?
C3A Fe1A P1A 90.8(4) 7_575 . ?
C3A Fe1A P1A 90.8(4) . . ?
C2A Fe1A P1A 177.5(5) . . ?
C1A Fe1A P1A 88.8(4) . . ?
O1A C1A Fe1A 174.6(12) . . ?
O2A C2A Fe1A 176.8(14) . . ?
O3A C3A Fe1A 176.2(12) . . ?
N1 P1A N1 88.9(3) . 7_575 ?
N1 P1A Fe1A 120.36(19) . . ?
N1 P1A Fe1A 120.36(19) 7_575 . ?
N1 P1A H1A 108(3) . . ?
N1 P1A H1A 108(3) 7_575 . ?
Fe1A P1A H1A 110(4) . . ?
C3B Fe1B C3B 120.5(12) 7_575 . ?
C3B Fe1B C2B 91.8(8) 7_575 . ?
C3B Fe1B C2B 91.8(8) . . ?
C3B Fe1B C1B 90.9(7) 7_575 . ?
C3B Fe1B C1B 90.9(7) . . ?
C2B Fe1B C1B 174.6(12) . . ?
C3B Fe1B P1B 119.7(6) 7_575 . ?
C3B Fe1B P1B 119.7(6) . . ?
C2B Fe1B P1B 88.8(10) . . ?
C1B Fe1B P1B 85.9(8) . . ?
O1B C1B Fe1B 172(2) . . ?
O2B C2B Fe1B 178(3) . . ?
O3B C3B Fe1B 177.6(18) . . ?
N1 P1B N1 93.8(4) . 7_575 ?
N1 P1B Fe1B 120.9(3) . . ?
N1 P1B Fe1B 120.9(3) 7_575 . ?
N1 P1B H1B 107(3) . . ?
N1 P1B H1B 107(3) 7_575 . ?
Fe1B P1B H1B 106(4) . . ?
C4 N1 C5 123.1(4) . . ?
C4 N1 P1B 103.8(4) . . ?
C5 N1 P1B 133.1(4) . . ?
C4 N1 P1A 112.6(4) . . ?
C5 N1 P1A 120.4(3) . . ?
C4 C4 N1 112.9(3) 7_575 . ?
C4 C4 H4 123.5 7_575 . ?
N1 C4 H4 123.5 . . ?
C6 C5 C10 122.2(5) . . ?
C6 C5 N1 119.4(5) . . ?
C10 C5 N1 118.4(5) . . ?
C5 C6 C7 118.1(5) . . ?
C5 C6 C11 123.8(5) . . ?
C7 C6 C11 118.1(5) . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.5(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 116.8(5) . . ?
C5 C10 C14 122.5(5) . . ?
C9 C10 C14 120.5(5) . . ?
C13 C11 C6 114.4(6) . . ?
C13 C11 C12 111.1(6) . . ?
C6 C11 C12 109.9(6) . . ?
C13 C11 H11 107.0 . . ?
C6 C11 H11 107.0 . . ?
C12 C11 H11 107.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 114.8(7) . . ?
C10 C14 C16 109.4(6) . . ?
C15 C14 C16 110.0(6) . . ?
C10 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3A Fe1A P1A N1 -176.7(4) 7_575 . . . ?
C3A Fe1A P1A N1 68.2(4) . . . . ?
C1A Fe1A P1A N1 -54.2(2) . . . . ?
C3A Fe1A P1A N1 -68.2(4) 7_575 . . 7_575 ?
C3A Fe1A P1A N1 176.7(4) . . . 7_575 ?
C1A Fe1A P1A N1 54.2(2) . . . 7_575 ?
C3B Fe1B P1B N1 147.0(7) 7_575 . . . ?
C3B Fe1B P1B N1 -30.2(8) . . . . ?
C2B Fe1B P1B N1 -121.6(3) . . . . ?
C1B Fe1B P1B N1 58.4(3) . . . . ?
C3B Fe1B P1B N1 30.2(8) 7_575 . . 7_575 ?
C3B Fe1B P1B N1 -147.0(7) . . . 7_575 ?
C2B Fe1B P1B N1 121.6(3) . . . 7_575 ?
C1B Fe1B P1B N1 -58.4(3) . . . 7_575 ?
N1 P1B N1 C4 -31.9(5) 7_575 . . . ?
Fe1B P1B N1 C4 -161.8(4) . . . . ?
N1 P1B N1 C5 151.2(4) 7_575 . . . ?
Fe1B P1B N1 C5 21.4(7) . . . . ?
N1 P1A N1 C4 2.4(5) 7_575 . . . ?
Fe1A P1A N1 C4 127.4(3) . . . . ?
N1 P1A N1 C5 160.9(3) 7_575 . . . ?
Fe1A P1A N1 C5 -74.1(4) . . . . ?
C5 N1 C4 C4 -159.7(4) . . . 7_575 ?
P1B N1 C4 C4 23.1(3) . . . 7_575 ?
P1A N1 C4 C4 -1.9(4) . . . 7_575 ?
C4 N1 C5 C6 68.5(7) . . . . ?
P1B N1 C5 C6 -115.1(6) . . . . ?
P1A N1 C5 C6 -87.6(5) . . . . ?
C4 N1 C5 C10 -110.8(6) . . . . ?
P1B N1 C5 C10 65.6(7) . . . . ?
P1A N1 C5 C10 93.1(5) . . . . ?
C10 C5 C6 C7 -4.7(8) . . . . ?
N1 C5 C6 C7 176.0(5) . . . . ?
C10 C5 C6 C11 173.1(6) . . . . ?
N1 C5 C6 C11 -6.2(8) . . . . ?
C5 C6 C7 C8 0.9(9) . . . . ?
C11 C6 C7 C8 -177.0(6) . . . . ?
C6 C7 C8 C9 2.0(10) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
C6 C5 C10 C9 5.5(8) . . . . ?
N1 C5 C10 C9 -175.2(5) . . . . ?
C6 C5 C10 C14 -170.2(6) . . . . ?
N1 C5 C10 C14 9.1(8) . . . . ?
C8 C9 C10 C5 -2.5(9) . . . . ?
C8 C9 C10 C14 173.2(6) . . . . ?
C5 C6 C11 C13 133.4(6) . . . . ?
C7 C6 C11 C13 -48.8(8) . . . . ?
C5 C6 C11 C12 -100.8(7) . . . . ?
C7 C6 C11 C12 77.0(7) . . . . ?
C5 C10 C14 C15 -147.4(6) . . . . ?
C9 C10 C14 C15 37.1(9) . . . . ?
C5 C10 C14 C16 88.4(7) . . . . ?
C9 C10 C14 C16 -87.1(8) . . . . ?

_refine_diff_density_max         1.817
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_gud548
_database_code_depnum_ccdc_archive 'CCDC 2394832'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H36 Fe I N2 O3 P'
_chemical_formula_sum            'C29 H36 Fe I N2 O3 P'
_chemical_formula_weight         674.32

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'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5577(4)
_cell_length_b                   15.8428(6)
_cell_length_c                   18.8333(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.915(2)
_cell_angle_gamma                90
_cell_volume                     3103.07(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    4412
_cell_measurement_theta_min      3.669
_cell_measurement_theta_max      66.592

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    12.435
_shelx_estimated_absorpt_T_min   0.418
_shelx_estimated_absorpt_T_max   0.527
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5604
_exptl_absorpt_correction_T_max  0.6994
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19055
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.669
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_full        66.592
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             5295
_reflns_number_gt                4412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+0.2784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5295
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
FE1 Fe 0.69308(5) 0.41997(3) 0.16306(2) 0.01713(12) Uani 1 1 d . . . . .
I1 I 0.81374(2) 0.28209(2) 0.13144(2) 0.02662(8) Uani 1 1 d . . . . .
C1 C 0.6591(3) 0.3564(2) 0.23706(18) 0.0253(8) Uani 1 1 d . . . . .
O1 O 0.6354(3) 0.31290(18) 0.28152(14) 0.0380(7) Uani 1 1 d . . . . .
C2 C 0.7252(3) 0.4546(2) 0.07576(17) 0.0220(7) Uani 1 1 d . . . . .
O2 O 0.7434(2) 0.47268(17) 0.01996(12) 0.0324(6) Uani 1 1 d . . . . .
C3 C 0.5250(4) 0.4372(3) 0.13623(19) 0.0324(9) Uani 1 1 d . . . . .
O3 O 0.4177(3) 0.4501(2) 0.12058(16) 0.0560(9) Uani 1 1 d . . . . .
P1 P 0.79053(8) 0.51443(5) 0.22289(4) 0.01717(17) Uani 1 1 d . . . . .
N1 N 0.8467(3) 0.60851(18) 0.20325(13) 0.0192(6) Uani 1 1 d . . . . .
N2 N 0.8100(3) 0.54228(17) 0.30997(13) 0.0178(6) Uani 1 1 d . . . . .
C4 C 0.8835(3) 0.6597(2) 0.26281(17) 0.0221(7) Uani 1 1 d . . . . .
H4 H 0.919191 0.714510 0.260776 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8628(3) 0.6224(2) 0.32374(17) 0.0228(7) Uani 1 1 d . . . . .
H5 H 0.881725 0.647442 0.370207 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8627(3) 0.6325(2) 0.13045(16) 0.0189(7) Uani 1 1 d . . . . .
C7 C 0.9829(3) 0.6199(2) 0.11116(17) 0.0215(7) Uani 1 1 d . . . . .
C8 C 0.9954(3) 0.6415(2) 0.04070(17) 0.0243(8) Uani 1 1 d . . . . .
H8 H 1.075660 0.633979 0.025180 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8916(4) 0.6740(2) -0.00675(17) 0.0274(8) Uani 1 1 d . . . . .
H9 H 0.901551 0.688010 -0.054510 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7745(3) 0.6860(2) 0.01433(18) 0.0265(8) Uani 1 1 d . . . . .
H10 H 0.704734 0.708391 -0.018977 0.032 Uiso 1 1 calc R U . . .
C11 C 0.7571(3) 0.6658(2) 0.08402(17) 0.0220(7) Uani 1 1 d . . . . .
C12 C 0.7795(3) 0.4869(2) 0.36546(16) 0.0192(7) Uani 1 1 d . . . . .
C13 C 0.6565(3) 0.4920(2) 0.38401(16) 0.0207(7) Uani 1 1 d . . . . .
C14 C 0.6303(4) 0.4359(2) 0.43661(17) 0.0269(8) Uani 1 1 d . . . . .
H14 H 0.549013 0.438320 0.451711 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7191(4) 0.3771(2) 0.46722(18) 0.0310(9) Uani 1 1 d . . . . .
H15 H 0.697375 0.338487 0.501818 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8398(4) 0.3738(2) 0.44799(18) 0.0279(8) Uani 1 1 d . . . . .
H16 H 0.900174 0.332892 0.469639 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8740(3) 0.4297(2) 0.39729(16) 0.0205(7) Uani 1 1 d . . . . .
C18 C 1.0967(3) 0.5831(2) 0.16235(18) 0.0273(8) Uani 1 1 d . . . . .
H18 H 1.080712 0.591652 0.212663 0.033 Uiso 1 1 calc R U . . .
C19 C 1.1072(4) 0.4883(3) 0.1502(2) 0.0396(10) Uani 1 1 d . . . . .
H19A H 1.180855 0.465659 0.183550 0.059 Uiso 1 1 calc R U . . .
H19B H 1.028286 0.460399 0.158686 0.059 Uiso 1 1 calc R U . . .
H19C H 1.119085 0.477892 0.100444 0.059 Uiso 1 1 calc R U . . .
C20 C 1.2228(4) 0.6277(3) 0.1558(2) 0.0415(10) Uani 1 1 d . . . . .
H20A H 1.293463 0.602231 0.189531 0.062 Uiso 1 1 calc R U . . .
H20B H 1.239500 0.621787 0.106464 0.062 Uiso 1 1 calc R U . . .
H20C H 1.215998 0.687719 0.167251 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6285(3) 0.6815(2) 0.10710(19) 0.0282(8) Uani 1 1 d . . . . .
H21 H 0.622508 0.643417 0.148722 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6214(4) 0.7721(3) 0.1329(3) 0.0501(12) Uani 1 1 d . . . . .
H22A H 0.538070 0.781756 0.147670 0.075 Uiso 1 1 calc R U . . .
H22B H 0.690525 0.782116 0.173914 0.075 Uiso 1 1 calc R U . . .
H22C H 0.631202 0.810888 0.093612 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5133(4) 0.6631(3) 0.0480(2) 0.0455(11) Uani 1 1 d . . . . .
H23A H 0.433496 0.674498 0.066225 0.068 Uiso 1 1 calc R U . . .
H23B H 0.517384 0.699343 0.006221 0.068 Uiso 1 1 calc R U . . .
H23C H 0.515164 0.603781 0.033516 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5570(3) 0.5562(2) 0.35075(17) 0.0276(8) Uani 1 1 d . . . . .
H24 H 0.576747 0.571454 0.302315 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5677(4) 0.6369(3) 0.3962(2) 0.0426(10) Uani 1 1 d . . . . .
H25A H 0.502898 0.677631 0.374032 0.064 Uiso 1 1 calc R U . . .
H25B H 0.553333 0.623399 0.444958 0.064 Uiso 1 1 calc R U . . .
H25C H 0.653643 0.661219 0.398604 0.064 Uiso 1 1 calc R U . . .
C26 C 0.4198(4) 0.5225(3) 0.3395(2) 0.0460(11) Uani 1 1 d . . . . .
H26A H 0.360347 0.566716 0.317940 0.069 Uiso 1 1 calc R U . . .
H26B H 0.412604 0.473578 0.307197 0.069 Uiso 1 1 calc R U . . .
H26C H 0.398102 0.505642 0.385977 0.069 Uiso 1 1 calc R U . . .
C27 C 1.0078(3) 0.4275(2) 0.37758(18) 0.0268(8) Uani 1 1 d . . . . .
H27 H 1.020599 0.480909 0.351462 0.032 Uiso 1 1 calc R U . . .
C28 C 1.0203(4) 0.3535(3) 0.32728(19) 0.0361(9) Uani 1 1 d . . . . .
H28A H 1.106951 0.353131 0.315184 0.054 Uiso 1 1 calc R U . . .
H28B H 1.005312 0.300488 0.351300 0.054 Uiso 1 1 calc R U . . .
H28C H 0.956728 0.359485 0.283067 0.054 Uiso 1 1 calc R U . . .
C29 C 1.1135(4) 0.4219(3) 0.4443(2) 0.0403(10) Uani 1 1 d . . . . .
H29A H 1.197829 0.420606 0.429202 0.061 Uiso 1 1 calc R U . . .
H29B H 1.108441 0.471120 0.475147 0.061 Uiso 1 1 calc R U . . .
H29C H 1.101918 0.370277 0.471158 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 C3 1.780(4) . ?
FE1 C1 1.805(4) . ?
FE1 C2 1.820(3) . ?
FE1 P1 2.0416(9) . ?
FE1 I1 2.6478(5) . ?
C1 O1 1.145(4) . ?
C2 O2 1.137(4) . ?
C3 O3 1.139(5) . ?
P1 N1 1.669(3) . ?
P1 N2 1.677(2) . ?
N1 C4 1.385(4) . ?
N1 C6 1.460(4) . ?
N2 C5 1.393(4) . ?
N2 C12 1.443(4) . ?
C4 C5 1.341(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.397(5) . ?
C6 C7 1.393(5) . ?
C7 C8 1.399(4) . ?
C7 C18 1.521(5) . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(5) . ?
C10 H10 0.9500 . ?
C11 C21 1.516(5) . ?
C12 C13 1.404(5) . ?
C12 C17 1.405(5) . ?
C13 C14 1.393(5) . ?
C13 C24 1.518(5) . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(5) . ?
C16 H16 0.9500 . ?
C17 C27 1.521(5) . ?
C18 C19 1.526(5) . ?
C18 C20 1.531(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.521(6) . ?
C21 C23 1.529(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.524(5) . ?
C24 C25 1.532(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.527(5) . ?
C27 C29 1.533(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 FE1 C1 89.09(16) . . ?
C3 FE1 C2 91.67(15) . . ?
C1 FE1 C2 163.44(16) . . ?
C3 FE1 P1 115.27(14) . . ?
C1 FE1 P1 97.54(11) . . ?
C2 FE1 P1 97.08(11) . . ?
C3 FE1 I1 123.88(13) . . ?
C1 FE1 I1 83.13(11) . . ?
C2 FE1 I1 82.72(11) . . ?
P1 FE1 I1 120.84(3) . . ?
O1 C1 FE1 176.5(3) . . ?
O2 C2 FE1 176.9(3) . . ?
O3 C3 FE1 178.0(4) . . ?
N1 P1 N2 89.62(13) . . ?
N1 P1 FE1 134.17(10) . . ?
N2 P1 FE1 134.26(10) . . ?
C4 N1 C6 123.1(3) . . ?
C4 N1 P1 113.9(2) . . ?
C6 N1 P1 122.9(2) . . ?
C5 N2 C12 123.5(3) . . ?
C5 N2 P1 113.6(2) . . ?
C12 N2 P1 122.9(2) . . ?
C5 C4 N1 111.8(3) . . ?
C5 C4 H4 124.1 . . ?
N1 C4 H4 124.1 . . ?
C4 C5 N2 111.2(3) . . ?
C4 C5 H5 124.4 . . ?
N2 C5 H5 124.4 . . ?
C11 C6 C7 123.7(3) . . ?
C11 C6 N1 118.5(3) . . ?
C7 C6 N1 117.8(3) . . ?
C8 C7 C6 116.9(3) . . ?
C8 C7 C18 120.1(3) . . ?
C6 C7 C18 123.0(3) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C6 117.1(3) . . ?
C10 C11 C21 120.1(3) . . ?
C6 C11 C21 122.7(3) . . ?
C13 C12 C17 123.4(3) . . ?
C13 C12 N2 118.5(3) . . ?
C17 C12 N2 118.1(3) . . ?
C14 C13 C12 116.5(3) . . ?
C14 C13 C24 120.8(3) . . ?
C12 C13 C24 122.6(3) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 117.0(3) . . ?
C16 C17 C27 120.9(3) . . ?
C12 C17 C27 122.1(3) . . ?
C7 C18 C19 110.6(3) . . ?
C7 C18 C20 112.0(3) . . ?
C19 C18 C20 110.9(3) . . ?
C7 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 C22 110.0(3) . . ?
C11 C21 C23 113.5(3) . . ?
C22 C21 C23 109.6(4) . . ?
C11 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 C26 113.4(3) . . ?
C13 C24 C25 110.5(3) . . ?
C26 C24 C25 110.3(3) . . ?
C13 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C27 C28 110.6(3) . . ?
C17 C27 C29 112.2(3) . . ?
C28 C27 C29 109.6(3) . . ?
C17 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C4 1.9(2) . . . . ?
FE1 P1 N1 C4 167.02(18) . . . . ?
N2 P1 N1 C6 178.2(3) . . . . ?
FE1 P1 N1 C6 -16.6(3) . . . . ?
N1 P1 N2 C5 -1.8(3) . . . . ?
FE1 P1 N2 C5 -166.93(19) . . . . ?
N1 P1 N2 C12 -179.5(3) . . . . ?
FE1 P1 N2 C12 15.4(3) . . . . ?
C6 N1 C4 C5 -177.9(3) . . . . ?
P1 N1 C4 C5 -1.5(4) . . . . ?
N1 C4 C5 N2 0.1(4) . . . . ?
C12 N2 C5 C4 179.0(3) . . . . ?
P1 N2 C5 C4 1.3(4) . . . . ?
C4 N1 C6 C11 -98.5(4) . . . . ?
P1 N1 C6 C11 85.5(4) . . . . ?
C4 N1 C6 C7 82.1(4) . . . . ?
P1 N1 C6 C7 -94.0(3) . . . . ?
C11 C6 C7 C8 -0.8(5) . . . . ?
N1 C6 C7 C8 178.6(3) . . . . ?
C11 C6 C7 C18 -179.6(3) . . . . ?
N1 C6 C7 C18 -0.2(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C18 C7 C8 C9 179.0(3) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C6 -0.5(5) . . . . ?
C9 C10 C11 C21 178.4(3) . . . . ?
C7 C6 C11 C10 1.0(5) . . . . ?
N1 C6 C11 C10 -178.4(3) . . . . ?
C7 C6 C11 C21 -177.9(3) . . . . ?
N1 C6 C11 C21 2.7(5) . . . . ?
C5 N2 C12 C13 89.7(4) . . . . ?
P1 N2 C12 C13 -92.8(3) . . . . ?
C5 N2 C12 C17 -91.3(4) . . . . ?
P1 N2 C12 C17 86.1(3) . . . . ?
C17 C12 C13 C14 -0.4(5) . . . . ?
N2 C12 C13 C14 178.5(3) . . . . ?
C17 C12 C13 C24 178.0(3) . . . . ?
N2 C12 C13 C24 -3.1(5) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?
C24 C13 C14 C15 179.8(3) . . . . ?
C13 C14 C15 C16 2.1(6) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C12 -2.0(5) . . . . ?
C15 C16 C17 C27 178.4(3) . . . . ?
C13 C12 C17 C16 2.2(5) . . . . ?
N2 C12 C17 C16 -176.6(3) . . . . ?
C13 C12 C17 C27 -178.2(3) . . . . ?
N2 C12 C17 C27 2.9(4) . . . . ?
C8 C7 C18 C19 -82.9(4) . . . . ?
C6 C7 C18 C19 95.9(4) . . . . ?
C8 C7 C18 C20 41.3(5) . . . . ?
C6 C7 C18 C20 -139.9(3) . . . . ?
C10 C11 C21 C22 -85.3(4) . . . . ?
C6 C11 C21 C22 93.6(4) . . . . ?
C10 C11 C21 C23 37.9(5) . . . . ?
C6 C11 C21 C23 -143.2(4) . . . . ?
C14 C13 C24 C26 -37.2(5) . . . . ?
C12 C13 C24 C26 144.5(3) . . . . ?
C14 C13 C24 C25 87.2(4) . . . . ?
C12 C13 C24 C25 -91.1(4) . . . . ?
C16 C17 C27 C28 76.8(4) . . . . ?
C12 C17 C27 C28 -102.7(4) . . . . ?
C16 C17 C27 C29 -45.8(5) . . . . ?
C12 C17 C27 C29 134.6(3) . . . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_g586_mn
_database_code_depnum_ccdc_archive 'CCDC 2394836'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H37 Fe N2 O5 P, C26 H37 N2 O P'
_chemical_formula_sum            'C56 H74 Fe N4 O6 P2'
_chemical_formula_weight         1016.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.0542(7)
_cell_length_b                   12.7479(5)
_cell_length_c                   22.9643(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.523(1)
_cell_angle_gamma                90
_cell_volume                     5541.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    8331
_cell_measurement_theta_min      1.474
_cell_measurement_theta_max      26.416

_exptl_crystal_description       prism
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    0.381
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46095
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.474
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11313
_reflns_number_gt                8331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
P(=O)H moiety disordered. Refined with fixed occupancy (determined from the
stage of the isotropic refinement), use of restraints (SADI, RIGU, DFIX)
for the refinement.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+3.7835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11313
_refine_ls_number_parameters     649
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40026(2) 0.66355(3) 0.07139(2) 0.02768(10) Uani 1 1 d . . . . .
C1 C 0.35257(13) 0.59209(18) 0.01265(10) 0.0281(5) Uani 1 1 d . . . . .
O1 O 0.32270(10) 0.54432(14) -0.02430(7) 0.0390(4) Uani 1 1 d . . . . .
C2 C 0.41324(15) 0.8012(2) 0.06126(12) 0.0453(7) Uani 1 1 d . . . . .
O2 O 0.42354(13) 0.88808(16) 0.05303(11) 0.0703(7) Uani 1 1 d . . . . .
C3 C 0.42747(12) 0.5959(2) 0.13828(11) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.44379(9) 0.54896(15) 0.18027(8) 0.0409(4) Uani 1 1 d . . . . .
C4 C 0.48255(15) 0.6344(2) 0.04402(11) 0.0428(7) Uani 1 1 d . . . . .
O4 O 0.53511(10) 0.61577(19) 0.02666(9) 0.0623(6) Uani 1 1 d . . . . .
P1 P 0.29874(3) 0.69752(4) 0.10450(2) 0.01890(12) Uani 1 1 d . . . . .
O5 O 0.24357(9) 0.74643(13) 0.05601(7) 0.0310(4) Uani 1 1 d D . . . .
H5O H 0.2552(13) 0.760(2) 0.0234(6) 0.037 Uiso 1 1 d D U . . .
N1 N 0.30045(9) 0.77178(13) 0.16558(7) 0.0196(4) Uani 1 1 d . . . . .
N2 N 0.25248(9) 0.60305(13) 0.13562(7) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.26610(11) 0.72303(17) 0.20959(9) 0.0221(5) Uani 1 1 d . . . . .
H5 H 0.2625 0.7533 0.2469 0.026 Uiso 1 1 calc R U . . .
C6 C 0.23940(11) 0.63046(17) 0.19317(9) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.2142 0.5872 0.2173 0.027 Uiso 1 1 calc R U . . .
C7 C 0.33214(11) 0.87383(16) 0.17335(9) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.29616(12) 0.96127(17) 0.14806(9) 0.0252(5) Uani 1 1 d . . . . .
C9 C 0.33001(14) 1.05797(19) 0.15316(11) 0.0363(6) Uani 1 1 d . . . . .
H9 H 0.3068 1.1181 0.1357 0.044 Uiso 1 1 calc R U . . .
C10 C 0.39657(14) 1.0683(2) 0.18306(12) 0.0405(6) Uani 1 1 d . . . . .
H10 H 0.4196 1.1346 0.1849 0.049 Uiso 1 1 calc R U . . .
C11 C 0.42972(13) 0.98266(19) 0.21030(11) 0.0339(6) Uani 1 1 d . . . . .
H11 H 0.4749 0.9911 0.2320 0.041 Uiso 1 1 calc R U . . .
C12 C 0.39843(12) 0.88394(17) 0.20669(9) 0.0249(5) Uani 1 1 d . . . . .
C13 C 0.20434(11) 0.53090(17) 0.10292(9) 0.0217(5) Uani 1 1 d . . . . .
C14 C 0.22858(12) 0.43090(17) 0.08941(9) 0.0253(5) Uani 1 1 d . . . . .
C15 C 0.18025(14) 0.36000(19) 0.06208(11) 0.0354(6) Uani 1 1 d . . . . .
H15 H 0.1957 0.2920 0.0524 0.043 Uiso 1 1 calc R U . . .
C16 C 0.11048(15) 0.3866(2) 0.04888(11) 0.0437(7) Uani 1 1 d . . . . .
H16 H 0.0780 0.3367 0.0307 0.052 Uiso 1 1 calc R U . . .
C17 C 0.08735(13) 0.4853(2) 0.06184(11) 0.0390(6) Uani 1 1 d . . . . .
H17 H 0.0390 0.5027 0.0521 0.047 Uiso 1 1 calc R U . . .
C18 C 0.13323(11) 0.56027(19) 0.08884(9) 0.0275(5) Uani 1 1 d . . . . .
C19 C 0.22069(12) 0.95750(19) 0.11879(10) 0.0306(5) Uani 1 1 d . . . . .
H19 H 0.2050 0.8826 0.1174 0.037 Uiso 1 1 calc R U . . .
C20 C 0.21449(16) 0.9987(2) 0.05605(11) 0.0463(7) Uani 1 1 d . . . . .
H20A H 0.1651 0.9950 0.0388 0.069 Uiso 1 1 calc R U . . .
H20B H 0.2306 1.0717 0.0562 0.069 Uiso 1 1 calc R U . . .
H20C H 0.2438 0.9559 0.0329 0.069 Uiso 1 1 calc R U . . .
C21 C 0.17229(15) 1.0187(3) 0.15514(14) 0.0564(8) Uani 1 1 d . . . . .
H21A H 0.1237 1.0159 0.1359 0.085 Uiso 1 1 calc R U . . .
H21B H 0.1742 0.9877 0.1943 0.085 Uiso 1 1 calc R U . . .
H21C H 0.1879 1.0920 0.1585 0.085 Uiso 1 1 calc R U . . .
C22 C 0.43421(12) 0.79392(18) 0.24132(10) 0.0268(5) Uani 1 1 d . . . . .
H22 H 0.4082 0.7280 0.2291 0.032 Uiso 1 1 calc R U . . .
C23 C 0.42903(15) 0.8110(2) 0.30684(10) 0.0407(6) Uani 1 1 d . . . . .
H23A H 0.4522 0.7527 0.3293 0.061 Uiso 1 1 calc R U . . .
H23B H 0.4524 0.8770 0.3194 0.061 Uiso 1 1 calc R U . . .
H23C H 0.3792 0.8141 0.3136 0.061 Uiso 1 1 calc R U . . .
C24 C 0.51162(13) 0.7797(2) 0.23045(12) 0.0371(6) Uani 1 1 d . . . . .
H24A H 0.5322 0.7206 0.2538 0.056 Uiso 1 1 calc R U . . .
H24B H 0.5140 0.7655 0.1888 0.056 Uiso 1 1 calc R U . . .
H24C H 0.5381 0.8438 0.2418 0.056 Uiso 1 1 calc R U . . .
C25 C 0.30467(12) 0.39920(18) 0.10677(10) 0.0284(5) Uani 1 1 d . . . . .
H25 H 0.3340 0.4643 0.1071 0.034 Uiso 1 1 calc R U . . .
C26 C 0.33324(15) 0.32206(19) 0.06426(11) 0.0387(6) Uani 1 1 d . . . . .
H26A H 0.3825 0.3050 0.0781 0.058 Uiso 1 1 calc R U . . .
H26B H 0.3048 0.2578 0.0622 0.058 Uiso 1 1 calc R U . . .
H26C H 0.3308 0.3539 0.0252 0.058 Uiso 1 1 calc R U . . .
C27 C 0.31284(16) 0.3552(2) 0.16919(11) 0.0419(7) Uani 1 1 d . . . . .
H27A H 0.3621 0.3348 0.1803 0.063 Uiso 1 1 calc R U . . .
H27B H 0.2994 0.4090 0.1963 0.063 Uiso 1 1 calc R U . . .
H27C H 0.2823 0.2937 0.1709 0.063 Uiso 1 1 calc R U . . .
C28 C 0.10553(12) 0.6680(2) 0.10241(11) 0.0341(6) Uani 1 1 d . . . . .
H28 H 0.1462 0.7108 0.1207 0.041 Uiso 1 1 calc R U . . .
C29 C 0.05079(14) 0.6601(3) 0.14653(13) 0.0507(8) Uani 1 1 d . . . . .
H29A H 0.0336 0.7304 0.1547 0.076 Uiso 1 1 calc R U . . .
H29B H 0.0111 0.6164 0.1300 0.076 Uiso 1 1 calc R U . . .
H29C H 0.0728 0.6284 0.1830 0.076 Uiso 1 1 calc R U . . .
C30 C 0.07387(15) 0.7241(3) 0.04694(13) 0.0519(8) Uani 1 1 d . . . . .
H30A H 0.0565 0.7933 0.0572 0.078 Uiso 1 1 calc R U . . .
H30B H 0.1101 0.7325 0.0203 0.078 Uiso 1 1 calc R U . . .
H30C H 0.0346 0.6826 0.0277 0.078 Uiso 1 1 calc R U . . .
P2A P 0.76887(10) 0.19926(19) 0.09887(10) 0.0203(4) Uani 0.65 1 d D U P A 1
H2A H 0.8232(14) 0.229(3) 0.0768(15) 0.024 Uiso 0.65 1 d D U P B 1
O6A O 0.71480(13) 0.20022(19) 0.04845(10) 0.0261(5) Uani 0.65 1 d D U P A 1
P2B P 0.74583(19) 0.1910(4) 0.09854(18) 0.0233(9) Uani 0.35 1 d D U P A 2
H2B H 0.6822(15) 0.184(5) 0.077(3) 0.028 Uiso 0.35 1 d D U P C 2
O6B O 0.7872(2) 0.2222(3) 0.05059(17) 0.0222(9) Uani 0.35 1 d D U P A 2
N3 N 0.75381(9) 0.26583(13) 0.15846(7) 0.0205(4) Uani 1 1 d D U . . .
N4 N 0.78062(11) 0.08812(14) 0.13654(8) 0.0300(5) Uani 1 1 d D U . . .
C31 C 0.76841(12) 0.20408(17) 0.20930(9) 0.0247(5) Uani 1 1 d . U . . .
H31 H 0.7674 0.2301 0.2480 0.030 Uiso 1 1 calc R U . . .
C32 C 0.78364(12) 0.10578(17) 0.19717(9) 0.0248(5) Uani 1 1 d . U . . .
H32 H 0.7953 0.0533 0.2260 0.030 Uiso 1 1 calc R U . . .
C33 C 0.71895(11) 0.36638(16) 0.15863(9) 0.0194(4) Uani 1 1 d . . . . .
C34 C 0.75857(11) 0.45760(17) 0.15423(9) 0.0224(5) Uani 1 1 d . . . . .
C35 C 0.72293(13) 0.55318(18) 0.15233(9) 0.0277(5) Uani 1 1 d . . . . .
H35 H 0.7485 0.6165 0.1490 0.033 Uiso 1 1 calc R U . . .
C36 C 0.65106(13) 0.55708(19) 0.15519(10) 0.0321(6) Uani 1 1 d . . . . .
H36 H 0.6275 0.6228 0.1535 0.039 Uiso 1 1 calc R U . . .
C37 C 0.61344(13) 0.4663(2) 0.16053(10) 0.0325(6) Uani 1 1 d . . . . .
H37 H 0.5641 0.4704 0.1632 0.039 Uiso 1 1 calc R U . . .
C38 C 0.64598(12) 0.36849(18) 0.16211(9) 0.0251(5) Uani 1 1 d . . . . .
C39 C 0.79932(13) -0.01191(17) 0.11280(9) 0.0274(5) Uani 1 1 d . . . . .
C40 C 0.74549(14) -0.08268(19) 0.09413(10) 0.0326(6) Uani 1 1 d . . . . .
C41 C 0.76563(16) -0.18053(19) 0.07495(11) 0.0387(6) Uani 1 1 d . . . . .
H41 H 0.7304 -0.2310 0.0624 0.046 Uiso 1 1 calc R U . . .
C42 C 0.83581(15) -0.2054(2) 0.07388(11) 0.0404(7) Uani 1 1 d . . . . .
H42 H 0.8486 -0.2731 0.0613 0.048 Uiso 1 1 calc R U . . .
C43 C 0.88729(15) -0.1331(2) 0.09083(11) 0.0387(6) Uani 1 1 d . . . . .
H43 H 0.9354 -0.1511 0.0892 0.046 Uiso 1 1 calc R U . . .
C44 C 0.87057(13) -0.03391(18) 0.11046(10) 0.0315(5) Uani 1 1 d . . . . .
C45 C 0.83734(12) 0.45426(19) 0.15004(10) 0.0301(5) Uani 1 1 d . . . . .
H45 H 0.8551 0.3837 0.1639 0.036 Uiso 1 1 calc R U . . .
C46 C 0.85257(14) 0.4670(2) 0.08652(11) 0.0405(6) Uani 1 1 d . . . . .
H46A H 0.9037 0.4646 0.0848 0.061 Uiso 1 1 calc R U . . .
H46B H 0.8298 0.4100 0.0627 0.061 Uiso 1 1 calc R U . . .
H46C H 0.8340 0.5345 0.0713 0.061 Uiso 1 1 calc R U . . .
C47 C 0.87771(14) 0.5371(2) 0.18874(12) 0.0452(7) Uani 1 1 d . . . . .
H47A H 0.9282 0.5321 0.1846 0.068 Uiso 1 1 calc R U . . .
H47B H 0.8605 0.6071 0.1766 0.068 Uiso 1 1 calc R U . . .
H47C H 0.8703 0.5253 0.2297 0.068 Uiso 1 1 calc R U . . .
C48 C 0.60245(12) 0.2698(2) 0.16639(11) 0.0344(6) Uani 1 1 d . . . . .
H48 H 0.6355 0.2086 0.1694 0.041 Uiso 1 1 calc R U . . .
C49 C 0.56390(15) 0.2705(2) 0.22115(13) 0.0505(8) Uani 1 1 d . . . . .
H49A H 0.5363 0.2059 0.2226 0.076 Uiso 1 1 calc R U . . .
H49B H 0.5985 0.2750 0.2561 0.076 Uiso 1 1 calc R U . . .
H49C H 0.5322 0.3312 0.2199 0.076 Uiso 1 1 calc R U . . .
C50 C 0.55053(16) 0.2553(3) 0.11089(14) 0.0561(8) Uani 1 1 d . . . . .
H50A H 0.5229 0.1913 0.1144 0.084 Uiso 1 1 calc R U . . .
H50B H 0.5187 0.3158 0.1060 0.084 Uiso 1 1 calc R U . . .
H50C H 0.5768 0.2497 0.0768 0.084 Uiso 1 1 calc R U . . .
C51 C 0.66832(15) -0.0560(2) 0.09576(13) 0.0460(7) Uani 1 1 d . . . . .
H51 H 0.6637 0.0221 0.0938 0.055 Uiso 1 1 calc R U . . .
C52 C 0.64365(19) -0.0916(3) 0.15279(15) 0.0761(11) Uani 1 1 d . . . . .
H52A H 0.5937 -0.0737 0.1530 0.114 Uiso 1 1 calc R U . . .
H52B H 0.6497 -0.1677 0.1567 0.114 Uiso 1 1 calc R U . . .
H52C H 0.6716 -0.0565 0.1856 0.114 Uiso 1 1 calc R U . . .
C53 C 0.62113(18) -0.1016(4) 0.04410(16) 0.0880(13) Uani 1 1 d . . . . .
H53A H 0.6377 -0.0779 0.0074 0.132 Uiso 1 1 calc R U . . .
H53B H 0.6228 -0.1784 0.0460 0.132 Uiso 1 1 calc R U . . .
H53C H 0.5724 -0.0779 0.0456 0.132 Uiso 1 1 calc R U . . .
C54 C 0.92911(14) 0.0443(2) 0.12803(11) 0.0386(6) Uani 1 1 d . . . . .
H54 H 0.9065 0.1112 0.1390 0.046 Uiso 1 1 calc R U . . .
C55 C 0.97714(15) 0.0065(2) 0.18152(11) 0.0459(7) Uani 1 1 d . . . . .
H55A H 1.0144 0.0585 0.1919 0.069 Uiso 1 1 calc R U . . .
H55B H 0.9493 -0.0027 0.2145 0.069 Uiso 1 1 calc R U . . .
H55C H 0.9986 -0.0606 0.1725 0.069 Uiso 1 1 calc R U . . .
C56 C 0.97087(17) 0.0682(3) 0.07674(12) 0.0567(8) Uani 1 1 d . . . . .
H56A H 1.0083 0.1188 0.0891 0.085 Uiso 1 1 calc R U . . .
H56B H 0.9920 0.0034 0.0638 0.085 Uiso 1 1 calc R U . . .
H56C H 0.9392 0.0978 0.0443 0.085 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 1.787(3) . ?
Fe1 C1 1.788(2) . ?
Fe1 C2 1.791(3) . ?
Fe1 C4 1.793(3) . ?
Fe1 P1 2.2003(6) . ?
C1 O1 1.142(3) . ?
C2 O2 1.144(3) . ?
C3 O3 1.147(3) . ?
C4 O4 1.144(3) . ?
P1 O5 1.5709(16) . ?
P1 N1 1.6895(17) . ?
P1 N2 1.6974(17) . ?
O5 H5O 0.824(10) . ?
N1 C5 1.409(3) . ?
N1 C7 1.437(3) . ?
N2 C6 1.416(3) . ?
N2 C13 1.447(3) . ?
C5 C6 1.323(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.400(3) . ?
C7 C12 1.407(3) . ?
C8 C9 1.390(3) . ?
C8 C19 1.517(3) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C22 1.514(3) . ?
C13 C14 1.403(3) . ?
C13 C18 1.407(3) . ?
C14 C15 1.388(3) . ?
C14 C25 1.514(3) . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C28 1.516(3) . ?
C19 C20 1.526(3) . ?
C19 C21 1.527(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.535(3) . ?
C22 C24 1.535(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.529(3) . ?
C25 C27 1.530(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.525(3) . ?
C28 C29 1.538(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
P2A O6A 1.460(3) . ?
P2A N4 1.662(3) . ?
P2A N3 1.663(3) . ?
P2A H2A 1.263(18) . ?
P2B O6B 1.479(5) . ?
P2B N3 1.667(5) . ?
P2B N4 1.670(5) . ?
P2B H2B 1.26(2) . ?
N3 C31 1.409(3) . ?
N3 C33 1.444(3) . ?
N4 C32 1.405(3) . ?
N4 C39 1.447(3) . ?
C31 C32 1.323(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.396(3) . ?
C33 C38 1.402(3) . ?
C34 C35 1.393(3) . ?
C34 C45 1.515(3) . ?
C35 C36 1.379(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C48 1.516(3) . ?
C39 C44 1.393(3) . ?
C39 C40 1.396(3) . ?
C40 C41 1.391(3) . ?
C40 C51 1.514(4) . ?
C41 C42 1.377(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.370(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C54 1.516(4) . ?
C45 C46 1.528(3) . ?
C45 C47 1.530(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.527(4) . ?
C48 C50 1.533(4) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.511(4) . ?
C51 C53 1.520(5) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.524(4) . ?
C54 C56 1.525(4) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C1 118.40(11) . . ?
C3 Fe1 C2 123.63(12) . . ?
C1 Fe1 C2 117.85(12) . . ?
C3 Fe1 C4 91.23(12) . . ?
C1 Fe1 C4 91.14(11) . . ?
C2 Fe1 C4 91.04(13) . . ?
C3 Fe1 P1 88.77(7) . . ?
C1 Fe1 P1 88.26(7) . . ?
C2 Fe1 P1 89.53(9) . . ?
C4 Fe1 P1 179.31(9) . . ?
O1 C1 Fe1 178.4(2) . . ?
O2 C2 Fe1 177.0(2) . . ?
O3 C3 Fe1 177.4(2) . . ?
O4 C4 Fe1 179.9(3) . . ?
O5 P1 N1 108.31(9) . . ?
O5 P1 N2 104.02(9) . . ?
N1 P1 N2 90.57(8) . . ?
O5 P1 Fe1 112.15(7) . . ?
N1 P1 Fe1 117.54(6) . . ?
N2 P1 Fe1 121.66(6) . . ?
P1 O5 H5O 120.2(19) . . ?
C5 N1 C7 122.21(17) . . ?
C5 N1 P1 112.44(14) . . ?
C7 N1 P1 125.36(14) . . ?
C6 N2 C13 118.19(16) . . ?
C6 N2 P1 111.88(14) . . ?
C13 N2 P1 124.15(13) . . ?
C6 C5 N1 112.57(18) . . ?
C6 C5 H5 123.7 . . ?
N1 C5 H5 123.7 . . ?
C5 C6 N2 112.54(19) . . ?
C5 C6 H6 123.7 . . ?
N2 C6 H6 123.7 . . ?
C8 C7 C12 121.3(2) . . ?
C8 C7 N1 119.37(19) . . ?
C12 C7 N1 119.29(19) . . ?
C9 C8 C7 118.1(2) . . ?
C9 C8 C19 118.2(2) . . ?
C7 C8 C19 123.6(2) . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 117.9(2) . . ?
C11 C12 C22 119.4(2) . . ?
C7 C12 C22 122.7(2) . . ?
C14 C13 C18 121.6(2) . . ?
C14 C13 N2 119.15(19) . . ?
C18 C13 N2 119.14(19) . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 C25 120.8(2) . . ?
C13 C14 C25 120.92(19) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 117.3(2) . . ?
C17 C18 C28 119.8(2) . . ?
C13 C18 C28 122.8(2) . . ?
C8 C19 C20 112.0(2) . . ?
C8 C19 C21 110.0(2) . . ?
C20 C19 C21 110.7(2) . . ?
C8 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 C23 109.42(19) . . ?
C12 C22 C24 112.9(2) . . ?
C23 C22 C24 110.3(2) . . ?
C12 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 C26 113.8(2) . . ?
C14 C25 C27 109.70(19) . . ?
C26 C25 C27 110.9(2) . . ?
C14 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C28 C30 111.6(2) . . ?
C18 C28 C29 110.7(2) . . ?
C30 C28 C29 110.3(2) . . ?
C18 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6A P2A N4 117.47(18) . . ?
O6A P2A N3 118.44(18) . . ?
N4 P2A N3 91.85(14) . . ?
O6A P2A H2A 102.5(17) . . ?
N4 P2A H2A 113.6(17) . . ?
N3 P2A H2A 113.6(17) . . ?
O6B P2B N3 117.0(3) . . ?
O6B P2B N4 112.8(3) . . ?
N3 P2B N4 91.4(2) . . ?
O6B P2B H2B 107(3) . . ?
N3 P2B H2B 111(3) . . ?
N4 P2B H2B 117(3) . . ?
C31 N3 C33 122.75(17) . . ?
C31 N3 P2A 111.13(16) . . ?
C33 N3 P2A 125.30(16) . . ?
C31 N3 P2B 110.8(2) . . ?
C33 N3 P2B 120.8(2) . . ?
C32 N4 C39 122.03(18) . . ?
C32 N4 P2A 111.54(17) . . ?
C39 N4 P2A 125.40(16) . . ?
C32 N4 P2B 111.2(2) . . ?
C39 N4 P2B 126.5(2) . . ?
C32 C31 N3 112.44(19) . . ?
C32 C31 H31 123.8 . . ?
N3 C31 H31 123.8 . . ?
C31 C32 N4 112.04(19) . . ?
C31 C32 H32 124.0 . . ?
N4 C32 H32 124.0 . . ?
C34 C33 C38 122.42(19) . . ?
C34 C33 N3 119.11(18) . . ?
C38 C33 N3 118.47(19) . . ?
C35 C34 C33 117.7(2) . . ?
C35 C34 C45 120.4(2) . . ?
C33 C34 C45 121.93(19) . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 121.5(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C33 117.2(2) . . ?
C37 C38 C48 120.0(2) . . ?
C33 C38 C48 122.8(2) . . ?
C44 C39 C40 122.9(2) . . ?
C44 C39 N4 118.3(2) . . ?
C40 C39 N4 118.8(2) . . ?
C41 C40 C39 117.2(2) . . ?
C41 C40 C51 120.8(2) . . ?
C39 C40 C51 121.9(2) . . ?
C42 C41 C40 121.0(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 121.4(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C39 117.1(2) . . ?
C43 C44 C54 119.7(2) . . ?
C39 C44 C54 123.2(2) . . ?
C34 C45 C46 110.77(19) . . ?
C34 C45 C47 112.3(2) . . ?
C46 C45 C47 110.1(2) . . ?
C34 C45 H45 107.8 . . ?
C46 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C38 C48 C49 111.5(2) . . ?
C38 C48 C50 110.6(2) . . ?
C49 C48 C50 111.1(2) . . ?
C38 C48 H48 107.8 . . ?
C49 C48 H48 107.8 . . ?
C50 C48 H48 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C40 110.7(3) . . ?
C52 C51 C53 110.3(3) . . ?
C40 C51 C53 112.6(2) . . ?
C52 C51 H51 107.7 . . ?
C40 C51 H51 107.7 . . ?
C53 C51 H51 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C44 C54 C55 111.2(2) . . ?
C44 C54 C56 111.0(2) . . ?
C55 C54 C56 111.5(2) . . ?
C44 C54 H54 107.6 . . ?
C55 C54 H54 107.6 . . ?
C56 C54 H54 107.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Fe1 P1 O5 -171.02(10) . . . . ?
C1 Fe1 P1 O5 -52.56(10) . . . . ?
C2 Fe1 P1 O5 65.32(12) . . . . ?
C3 Fe1 P1 N1 62.47(10) . . . . ?
C1 Fe1 P1 N1 -179.06(10) . . . . ?
C2 Fe1 P1 N1 -61.18(12) . . . . ?
C3 Fe1 P1 N2 -47.08(10) . . . . ?
C1 Fe1 P1 N2 71.38(10) . . . . ?
C2 Fe1 P1 N2 -170.74(12) . . . . ?
O5 P1 N1 C5 105.57(15) . . . . ?
N2 P1 N1 C5 0.58(15) . . . . ?
Fe1 P1 N1 C5 -126.08(13) . . . . ?
O5 P1 N1 C7 -73.86(18) . . . . ?
N2 P1 N1 C7 -178.84(17) . . . . ?
Fe1 P1 N1 C7 54.49(18) . . . . ?
O5 P1 N2 C6 -109.37(15) . . . . ?
N1 P1 N2 C6 -0.32(15) . . . . ?
Fe1 P1 N2 C6 123.01(13) . . . . ?
O5 P1 N2 C13 43.22(18) . . . . ?
N1 P1 N2 C13 152.27(17) . . . . ?
Fe1 P1 N2 C13 -84.41(17) . . . . ?
C7 N1 C5 C6 178.72(19) . . . . ?
P1 N1 C5 C6 -0.7(2) . . . . ?
N1 C5 C6 N2 0.5(3) . . . . ?
C13 N2 C6 C5 -154.42(19) . . . . ?
P1 N2 C6 C5 0.0(2) . . . . ?
C5 N1 C7 C8 -101.1(2) . . . . ?
P1 N1 C7 C8 78.3(2) . . . . ?
C5 N1 C7 C12 78.3(3) . . . . ?
P1 N1 C7 C12 -102.3(2) . . . . ?
C12 C7 C8 C9 4.6(3) . . . . ?
N1 C7 C8 C9 -176.0(2) . . . . ?
C12 C7 C8 C19 -171.4(2) . . . . ?
N1 C7 C8 C19 8.0(3) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C19 C8 C9 C10 175.1(2) . . . . ?
C8 C9 C10 C11 -2.3(4) . . . . ?
C9 C10 C11 C12 2.3(4) . . . . ?
C10 C11 C12 C7 1.1(4) . . . . ?
C10 C11 C12 C22 -175.1(2) . . . . ?
C8 C7 C12 C11 -4.6(3) . . . . ?
N1 C7 C12 C11 176.0(2) . . . . ?
C8 C7 C12 C22 171.5(2) . . . . ?
N1 C7 C12 C22 -7.9(3) . . . . ?
C6 N2 C13 C14 -112.8(2) . . . . ?
P1 N2 C13 C14 96.2(2) . . . . ?
C6 N2 C13 C18 63.1(3) . . . . ?
P1 N2 C13 C18 -87.9(2) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
N2 C13 C14 C15 175.04(19) . . . . ?
C18 C13 C14 C25 -177.81(19) . . . . ?
N2 C13 C14 C25 -2.0(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C25 C14 C15 C16 176.7(2) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C13 -0.5(3) . . . . ?
C16 C17 C18 C28 -179.9(2) . . . . ?
C14 C13 C18 C17 1.2(3) . . . . ?
N2 C13 C18 C17 -174.60(19) . . . . ?
C14 C13 C18 C28 -179.5(2) . . . . ?
N2 C13 C18 C28 4.7(3) . . . . ?
C9 C8 C19 C20 59.2(3) . . . . ?
C7 C8 C19 C20 -124.8(2) . . . . ?
C9 C8 C19 C21 -64.4(3) . . . . ?
C7 C8 C19 C21 111.6(3) . . . . ?
C11 C12 C22 C23 70.5(3) . . . . ?
C7 C12 C22 C23 -105.6(2) . . . . ?
C11 C12 C22 C24 -52.7(3) . . . . ?
C7 C12 C22 C24 131.2(2) . . . . ?
C15 C14 C25 C26 34.6(3) . . . . ?
C13 C14 C25 C26 -148.4(2) . . . . ?
C15 C14 C25 C27 -90.3(3) . . . . ?
C13 C14 C25 C27 86.7(2) . . . . ?
C17 C18 C28 C30 -60.2(3) . . . . ?
C13 C18 C28 C30 120.5(2) . . . . ?
C17 C18 C28 C29 63.2(3) . . . . ?
C13 C18 C28 C29 -116.2(2) . . . . ?
O6A P2A N3 C31 131.7(2) . . . . ?
N4 P2A N3 C31 8.81(18) . . . . ?
O6A P2A N3 C33 -38.2(3) . . . . ?
N4 P2A N3 C33 -161.05(18) . . . . ?
O6B P2B N3 C31 -129.9(3) . . . . ?
N4 P2B N3 C31 -13.3(2) . . . . ?
O6B P2B N3 C33 76.0(4) . . . . ?
N4 P2B N3 C33 -167.44(18) . . . . ?
O6A P2A N4 C32 -132.8(2) . . . . ?
N3 P2A N4 C32 -9.20(19) . . . . ?
O6A P2A N4 C39 58.6(3) . . . . ?
N3 P2A N4 C39 -177.8(2) . . . . ?
O6B P2B N4 C32 133.3(3) . . . . ?
N3 P2B N4 C32 13.1(2) . . . . ?
O6B P2B N4 C39 -52.8(4) . . . . ?
N3 P2B N4 C39 -173.0(2) . . . . ?
C33 N3 C31 C32 163.9(2) . . . . ?
P2A N3 C31 C32 -6.3(2) . . . . ?
P2B N3 C31 C32 10.4(3) . . . . ?
N3 C31 C32 N4 -0.6(3) . . . . ?
C39 N4 C32 C31 176.3(2) . . . . ?
P2A N4 C32 C31 7.2(3) . . . . ?
P2B N4 C32 C31 -9.5(3) . . . . ?
C31 N3 C33 C34 106.1(2) . . . . ?
P2A N3 C33 C34 -85.1(2) . . . . ?
P2B N3 C33 C34 -102.9(2) . . . . ?
C31 N3 C33 C38 -75.0(3) . . . . ?
P2A N3 C33 C38 93.7(2) . . . . ?
P2B N3 C33 C38 75.9(3) . . . . ?
C38 C33 C34 C35 -1.1(3) . . . . ?
N3 C33 C34 C35 177.67(18) . . . . ?
C38 C33 C34 C45 -179.5(2) . . . . ?
N3 C33 C34 C45 -0.8(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C45 C34 C35 C36 179.0(2) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C35 C36 C37 C38 -1.2(3) . . . . ?
C36 C37 C38 C33 0.6(3) . . . . ?
C36 C37 C38 C48 -178.4(2) . . . . ?
C34 C33 C38 C37 0.5(3) . . . . ?
N3 C33 C38 C37 -178.23(19) . . . . ?
C34 C33 C38 C48 179.5(2) . . . . ?
N3 C33 C38 C48 0.7(3) . . . . ?
C32 N4 C39 C44 -81.4(3) . . . . ?
P2A N4 C39 C44 86.1(3) . . . . ?
P2B N4 C39 C44 105.3(3) . . . . ?
C32 N4 C39 C40 97.6(3) . . . . ?
P2A N4 C39 C40 -94.9(3) . . . . ?
P2B N4 C39 C40 -75.7(3) . . . . ?
C44 C39 C40 C41 2.8(3) . . . . ?
N4 C39 C40 C41 -176.1(2) . . . . ?
C44 C39 C40 C51 -178.5(2) . . . . ?
N4 C39 C40 C51 2.5(3) . . . . ?
C39 C40 C41 C42 -0.8(3) . . . . ?
C51 C40 C41 C42 -179.4(2) . . . . ?
C40 C41 C42 C43 -1.1(4) . . . . ?
C41 C42 C43 C44 1.1(4) . . . . ?
C42 C43 C44 C39 0.8(4) . . . . ?
C42 C43 C44 C54 -179.2(2) . . . . ?
C40 C39 C44 C43 -2.8(3) . . . . ?
N4 C39 C44 C43 176.1(2) . . . . ?
C40 C39 C44 C54 177.1(2) . . . . ?
N4 C39 C44 C54 -3.9(3) . . . . ?
C35 C34 C45 C46 -78.8(3) . . . . ?
C33 C34 C45 C46 99.6(2) . . . . ?
C35 C34 C45 C47 44.8(3) . . . . ?
C33 C34 C45 C47 -136.8(2) . . . . ?
C37 C38 C48 C49 -58.5(3) . . . . ?
C33 C38 C48 C49 122.6(2) . . . . ?
C37 C38 C48 C50 65.7(3) . . . . ?
C33 C38 C48 C50 -113.2(3) . . . . ?
C41 C40 C51 C52 86.3(3) . . . . ?
C39 C40 C51 C52 -92.3(3) . . . . ?
C41 C40 C51 C53 -37.7(4) . . . . ?
C39 C40 C51 C53 143.8(3) . . . . ?
C43 C44 C54 C55 -64.8(3) . . . . ?
C39 C44 C54 C55 115.3(3) . . . . ?
C43 C44 C54 C56 60.0(3) . . . . ?
C39 C44 C54 C56 -119.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5O O6A 0.824(10) 1.876(10) 2.698(3) 176(3) 3_665
O5 H5O O6B 0.824(10) 1.810(19) 2.484(4) 138(2) 3_665

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_gud585
_database_code_depnum_ccdc_archive 'CCDC 2394835'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H36 Br Fe N2 O3 P'
_chemical_formula_sum            'C29 H36 Br Fe N2 O3 P'
_chemical_formula_weight         627.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4231(5)
_cell_length_b                   15.9589(7)
_cell_length_c                   18.5439(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.918(2)
_cell_angle_gamma                90
_cell_volume                     3055.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    4592
_cell_measurement_theta_min      1.690
_cell_measurement_theta_max      26.422

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.884
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7871
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26328
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6220
_reflns_number_gt                4592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+0.9165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6220
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
FE1 Fe 0.50339(4) 0.39201(2) 0.24353(2) 0.01915(10) Uani 1 1 d . . . . .
BR1 Br 0.42944(3) 0.29226(2) 0.14549(2) 0.03046(9) Uani 1 1 d . . . . .
C1 C 0.6265(3) 0.42069(15) 0.18717(13) 0.0245(6) Uani 1 1 d . . . . .
O1 O 0.7039(2) 0.43557(12) 0.15199(10) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.4035(3) 0.33100(16) 0.29614(13) 0.0278(6) Uani 1 1 d . . . . .
O2 O 0.3457(2) 0.29015(11) 0.33026(10) 0.0393(5) Uani 1 1 d . . . . .
C3 C 0.6240(3) 0.39188(16) 0.31996(14) 0.0292(6) Uani 1 1 d . . . . .
O3 O 0.6999(2) 0.39419(14) 0.37070(10) 0.0475(6) Uani 1 1 d . . . . .
P1 P 0.40118(7) 0.50180(4) 0.23735(3) 0.01739(14) Uani 1 1 d . . . . .
N1 N 0.4423(2) 0.60164(11) 0.22686(10) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.2689(2) 0.53290(11) 0.27116(10) 0.0179(4) Uani 1 1 d . . . . .
C4 C 0.3555(2) 0.65830(14) 0.25033(12) 0.0202(6) Uani 1 1 d . . . . .
H4 H 0.364929 0.717426 0.248208 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2576(3) 0.62000(14) 0.27617(12) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.189399 0.648079 0.295366 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5401(3) 0.62712(13) 0.18294(12) 0.0195(5) Uani 1 1 d . . . . .
C7 C 0.5000(3) 0.64056(14) 0.10850(13) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.5945(3) 0.66647(16) 0.06721(14) 0.0315(7) Uani 1 1 d . . . . .
H8 H 0.571871 0.675500 0.016411 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7205(3) 0.67923(17) 0.09887(15) 0.0350(7) Uani 1 1 d . . . . .
H9 H 0.783321 0.697668 0.069832 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7562(3) 0.66551(16) 0.17221(15) 0.0307(6) Uani 1 1 d . . . . .
H10 H 0.843339 0.675424 0.193128 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6676(3) 0.63750(14) 0.21617(13) 0.0212(6) Uani 1 1 d . . . . .
C12 C 0.1729(2) 0.47524(14) 0.29008(13) 0.0200(5) Uani 1 1 d . . . . .
C13 C 0.1632(3) 0.46217(15) 0.36406(13) 0.0251(6) Uani 1 1 d . . . . .
C14 C 0.0700(3) 0.40574(16) 0.38047(15) 0.0312(7) Uani 1 1 d . . . . .
H14 H 0.060072 0.396135 0.429956 0.037 Uiso 1 1 calc R U . . .
C15 C -0.0080(3) 0.36358(16) 0.32682(16) 0.0327(7) Uani 1 1 d . . . . .
H15 H -0.070031 0.324567 0.339442 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0034(3) 0.37764(15) 0.25457(15) 0.0301(6) Uani 1 1 d . . . . .
H16 H -0.051795 0.348350 0.217959 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0935(3) 0.43360(14) 0.23429(13) 0.0223(6) Uani 1 1 d . . . . .
C18 C 0.3613(3) 0.62598(15) 0.07363(13) 0.0266(6) Uani 1 1 d . . . . .
H18 H 0.305982 0.623485 0.113565 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3101(3) 0.69656(17) 0.02249(15) 0.0386(7) Uani 1 1 d . . . . .
H19A H 0.220663 0.684298 0.001428 0.058 Uiso 1 1 calc R U . . .
H19B H 0.312690 0.749327 0.049672 0.058 Uiso 1 1 calc R U . . .
H19C H 0.364133 0.701518 -0.016590 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3488(3) 0.54158(17) 0.03372(14) 0.0346(7) Uani 1 1 d . . . . .
H20A H 0.258766 0.533288 0.011599 0.052 Uiso 1 1 calc R U . . .
H20B H 0.405295 0.541231 -0.004375 0.052 Uiso 1 1 calc R U . . .
H20C H 0.374359 0.496296 0.068433 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7070(3) 0.61973(15) 0.29680(13) 0.0244(6) Uani 1 1 d . . . . .
H21 H 0.646384 0.576360 0.311467 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8442(3) 0.58478(17) 0.31360(16) 0.0364(7) Uani 1 1 d . . . . .
H22A H 0.864630 0.574490 0.366029 0.055 Uiso 1 1 calc R U . . .
H22B H 0.850141 0.532103 0.287113 0.055 Uiso 1 1 calc R U . . .
H22C H 0.905873 0.625318 0.298462 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6925(3) 0.69787(16) 0.34226(14) 0.0356(7) Uani 1 1 d . . . . .
H23A H 0.718351 0.684973 0.393882 0.053 Uiso 1 1 calc R U . . .
H23B H 0.747782 0.742579 0.327448 0.053 Uiso 1 1 calc R U . . .
H23C H 0.601927 0.716302 0.334671 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2483(3) 0.50868(17) 0.42380(13) 0.0321(7) Uani 1 1 d . . . . .
H24 H 0.317442 0.538256 0.401249 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1689(4) 0.57482(19) 0.45779(15) 0.0474(9) Uani 1 1 d . . . . .
H25A H 0.224839 0.604517 0.496339 0.071 Uiso 1 1 calc R U . . .
H25B H 0.132939 0.614849 0.420295 0.071 Uiso 1 1 calc R U . . .
H25C H 0.098165 0.547472 0.478518 0.071 Uiso 1 1 calc R U . . .
C26 C 0.3144(4) 0.4493(2) 0.48233(16) 0.0500(9) Uani 1 1 d . . . . .
H26A H 0.368329 0.481843 0.519810 0.075 Uiso 1 1 calc R U . . .
H26B H 0.248415 0.418676 0.504547 0.075 Uiso 1 1 calc R U . . .
H26C H 0.368833 0.409480 0.460105 0.075 Uiso 1 1 calc R U . . .
C27 C 0.1014(3) 0.45117(16) 0.15401(13) 0.0275(6) Uani 1 1 d . . . . .
H27 H 0.194518 0.461045 0.149102 0.033 Uiso 1 1 calc R U . . .
C28 C 0.0269(3) 0.53124(17) 0.12970(15) 0.0374(7) Uani 1 1 d . . . . .
H28A H 0.058145 0.577361 0.162377 0.056 Uiso 1 1 calc R U . . .
H28B H 0.040714 0.545188 0.079868 0.056 Uiso 1 1 calc R U . . .
H28C H -0.065682 0.522462 0.131267 0.056 Uiso 1 1 calc R U . . .
C29 C 0.0539(3) 0.37866(18) 0.10365(16) 0.0436(8) Uani 1 1 d . . . . .
H29A H 0.061528 0.393946 0.053225 0.065 Uiso 1 1 calc R U . . .
H29B H 0.106686 0.328850 0.117361 0.065 Uiso 1 1 calc R U . . .
H29C H -0.036873 0.366628 0.108007 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 C3 1.760(3) . ?
FE1 C2 1.807(3) . ?
FE1 C1 1.822(3) . ?
FE1 P1 2.0456(7) . ?
FE1 BR1 2.4591(4) . ?
C1 O1 1.130(3) . ?
C2 O2 1.137(3) . ?
C3 O3 1.144(3) . ?
P1 N2 1.667(2) . ?
P1 N1 1.6682(19) . ?
N1 C4 1.390(3) . ?
N1 C6 1.448(3) . ?
N2 C5 1.399(3) . ?
N2 C12 1.438(3) . ?
C4 C5 1.334(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.396(4) . ?
C6 C7 1.403(3) . ?
C7 C8 1.392(4) . ?
C7 C18 1.518(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C21 1.522(3) . ?
C12 C17 1.400(3) . ?
C12 C13 1.405(3) . ?
C13 C14 1.389(4) . ?
C13 C24 1.514(4) . ?
C14 C15 1.371(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C27 1.528(3) . ?
C18 C19 1.521(3) . ?
C18 C20 1.534(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.525(3) . ?
C21 C22 1.526(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.530(4) . ?
C24 C26 1.531(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.526(4) . ?
C27 C28 1.530(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 FE1 C2 88.02(12) . . ?
C3 FE1 C1 88.90(12) . . ?
C2 FE1 C1 161.66(11) . . ?
C3 FE1 P1 110.78(9) . . ?
C2 FE1 P1 99.06(9) . . ?
C1 FE1 P1 98.94(8) . . ?
C3 FE1 BR1 135.31(9) . . ?
C2 FE1 BR1 84.55(8) . . ?
C1 FE1 BR1 84.97(8) . . ?
P1 FE1 BR1 113.91(2) . . ?
O1 C1 FE1 177.6(2) . . ?
O2 C2 FE1 176.6(3) . . ?
O3 C3 FE1 177.4(3) . . ?
N2 P1 N1 89.91(10) . . ?
N2 P1 FE1 133.26(7) . . ?
N1 P1 FE1 133.20(8) . . ?
C4 N1 C6 122.14(18) . . ?
C4 N1 P1 113.35(16) . . ?
C6 N1 P1 123.07(15) . . ?
C5 N2 C12 123.5(2) . . ?
C5 N2 P1 113.71(16) . . ?
C12 N2 P1 122.72(15) . . ?
C5 C4 N1 112.2(2) . . ?
C5 C4 H4 123.9 . . ?
N1 C4 H4 123.9 . . ?
C4 C5 N2 110.8(2) . . ?
C4 C5 H5 124.6 . . ?
N2 C5 H5 124.6 . . ?
C11 C6 C7 123.6(2) . . ?
C11 C6 N1 119.1(2) . . ?
C7 C6 N1 117.3(2) . . ?
C8 C7 C6 116.7(2) . . ?
C8 C7 C18 121.1(2) . . ?
C6 C7 C18 122.2(2) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 116.7(2) . . ?
C10 C11 C21 121.7(2) . . ?
C6 C11 C21 121.6(2) . . ?
C17 C12 C13 122.4(2) . . ?
C17 C12 N2 118.9(2) . . ?
C13 C12 N2 118.6(2) . . ?
C14 C13 C12 117.2(2) . . ?
C14 C13 C24 120.9(2) . . ?
C12 C13 C24 121.9(2) . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 117.3(2) . . ?
C16 C17 C27 120.8(2) . . ?
C12 C17 C27 121.8(2) . . ?
C7 C18 C19 112.6(2) . . ?
C7 C18 C20 110.7(2) . . ?
C19 C18 C20 110.5(2) . . ?
C7 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 C23 110.9(2) . . ?
C11 C21 C22 112.8(2) . . ?
C23 C21 C22 110.4(2) . . ?
C11 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 C25 110.1(2) . . ?
C13 C24 C26 112.1(2) . . ?
C25 C24 C26 110.5(2) . . ?
C13 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C17 113.6(2) . . ?
C29 C27 C28 110.1(2) . . ?
C17 C27 C28 110.3(2) . . ?
C29 C27 H27 107.5 . . ?
C17 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C4 0.93(17) . . . . ?
FE1 P1 N1 C4 -158.90(13) . . . . ?
N2 P1 N1 C6 -165.63(19) . . . . ?
FE1 P1 N1 C6 34.5(2) . . . . ?
N1 P1 N2 C5 -1.50(17) . . . . ?
FE1 P1 N2 C5 158.31(13) . . . . ?
N1 P1 N2 C12 175.77(19) . . . . ?
FE1 P1 N2 C12 -24.4(2) . . . . ?
C6 N1 C4 C5 166.6(2) . . . . ?
P1 N1 C4 C5 -0.1(3) . . . . ?
N1 C4 C5 N2 -1.0(3) . . . . ?
C12 N2 C5 C4 -175.5(2) . . . . ?
P1 N2 C5 C4 1.7(3) . . . . ?
C4 N1 C6 C11 101.4(3) . . . . ?
P1 N1 C6 C11 -93.2(2) . . . . ?
C4 N1 C6 C7 -78.2(3) . . . . ?
P1 N1 C6 C7 87.2(2) . . . . ?
C11 C6 C7 C8 -0.7(3) . . . . ?
N1 C6 C7 C8 178.9(2) . . . . ?
C11 C6 C7 C18 178.0(2) . . . . ?
N1 C6 C7 C18 -2.4(3) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C18 C7 C8 C9 -179.6(2) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C6 -2.4(4) . . . . ?
C9 C10 C11 C21 178.2(2) . . . . ?
C7 C6 C11 C10 2.3(3) . . . . ?
N1 C6 C11 C10 -177.3(2) . . . . ?
C7 C6 C11 C21 -178.2(2) . . . . ?
N1 C6 C11 C21 2.2(3) . . . . ?
C5 N2 C12 C17 106.5(3) . . . . ?
P1 N2 C12 C17 -70.5(3) . . . . ?
C5 N2 C12 C13 -74.2(3) . . . . ?
P1 N2 C12 C13 108.8(2) . . . . ?
C17 C12 C13 C14 -0.3(4) . . . . ?
N2 C12 C13 C14 -179.7(2) . . . . ?
C17 C12 C13 C24 -179.0(2) . . . . ?
N2 C12 C13 C24 1.7(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C24 C13 C14 C15 179.7(2) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C12 0.1(4) . . . . ?
C15 C16 C17 C27 -177.5(2) . . . . ?
C13 C12 C17 C16 -0.2(4) . . . . ?
N2 C12 C17 C16 179.1(2) . . . . ?
C13 C12 C17 C27 177.4(2) . . . . ?
N2 C12 C17 C27 -3.2(3) . . . . ?
C8 C7 C18 C19 -46.2(3) . . . . ?
C6 C7 C18 C19 135.1(2) . . . . ?
C8 C7 C18 C20 78.0(3) . . . . ?
C6 C7 C18 C20 -100.7(3) . . . . ?
C10 C11 C21 C23 89.9(3) . . . . ?
C6 C11 C21 C23 -89.5(3) . . . . ?
C10 C11 C21 C22 -34.5(3) . . . . ?
C6 C11 C21 C22 146.1(2) . . . . ?
C14 C13 C24 C25 -71.6(3) . . . . ?
C12 C13 C24 C25 107.0(3) . . . . ?
C14 C13 C24 C26 51.9(4) . . . . ?
C12 C13 C24 C26 -129.4(3) . . . . ?
C16 C17 C27 C29 -26.8(3) . . . . ?
C12 C17 C27 C29 155.7(3) . . . . ?
C16 C17 C27 C28 97.5(3) . . . . ?
C12 C17 C27 C28 -80.0(3) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_gud518
_database_code_depnum_ccdc_archive 'CCDC 2394831'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 Fe N2 O4 P, C F3 O3 S'
_chemical_formula_sum            'C31 H36 F3 Fe N2 O7 P S'
_chemical_formula_weight         724.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6034(4)
_cell_length_b                   14.1577(5)
_cell_length_c                   24.0619(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.392(1)
_cell_angle_gamma                90
_cell_volume                     3573.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6413
_cell_measurement_theta_min      1.674
_cell_measurement_theta_max      28.293

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    0.586
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35481
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8839
_reflns_number_gt                6413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+1.1031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8839
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
FE1 Fe 0.73399(3) 0.73589(2) 0.52167(2) 0.01647(8) Uani 1 1 d . . . . .
C1 C 0.8536(2) 0.72107(13) 0.47498(8) 0.0216(4) Uani 1 1 d . . . . .
O1 O 0.92928(15) 0.71369(11) 0.44656(6) 0.0329(4) Uani 1 1 d . . . . .
C2 C 0.7098(2) 0.60835(15) 0.51810(8) 0.0251(5) Uani 1 1 d . . . . .
O2 O 0.69253(17) 0.52976(11) 0.51221(6) 0.0405(4) Uani 1 1 d . . . . .
C3 C 0.74861(19) 0.86222(14) 0.50922(8) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.75678(15) 0.93953(10) 0.49832(6) 0.0314(4) Uani 1 1 d . . . . .
C4 C 0.5646(2) 0.74820(15) 0.49575(9) 0.0282(5) Uani 1 1 d . . . . .
O4 O 0.45987(16) 0.75574(12) 0.47858(7) 0.0465(4) Uani 1 1 d . . . . .
P1 P 0.79508(4) 0.74292(3) 0.60742(2) 0.01313(10) Uani 1 1 d . . . . .
N1 N 0.83759(14) 0.83055(10) 0.65186(6) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.81325(14) 0.66591(10) 0.65959(6) 0.0131(3) Uani 1 1 d . . . . .
C5 C 0.86490(17) 0.80079(13) 0.70733(7) 0.0156(4) Uani 1 1 d . . . . .
H5 H 0.890115 0.841768 0.738216 0.019 Uiso 1 1 calc R U . . .
C6 C 0.85129(17) 0.70710(13) 0.71187(7) 0.0158(4) Uani 1 1 d . . . . .
H6 H 0.865718 0.673232 0.746294 0.019 Uiso 1 1 calc R U . . .
C7 C 0.84478(18) 0.92876(12) 0.63541(7) 0.0151(4) Uani 1 1 d . . . . .
C8 C 0.96311(18) 0.96392(13) 0.62584(8) 0.0186(4) Uani 1 1 d . . . . .
C9 C 0.9673(2) 1.05881(13) 0.61058(9) 0.0267(5) Uani 1 1 d . . . . .
H9 H 1.045551 1.085671 0.603508 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8587(2) 1.11425(14) 0.60562(9) 0.0312(5) Uani 1 1 d . . . . .
H10 H 0.863420 1.178805 0.595354 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7436(2) 1.07714(14) 0.61537(9) 0.0277(5) Uani 1 1 d . . . . .
H11 H 0.670395 1.116598 0.611871 0.033 Uiso 1 1 calc R U . . .
C12 C 0.73307(18) 0.98230(13) 0.63034(8) 0.0187(4) Uani 1 1 d . . . . .
C13 C 0.78891(17) 0.56545(12) 0.65254(7) 0.0139(4) Uani 1 1 d . . . . .
C14 C 0.66596(18) 0.53261(13) 0.65586(8) 0.0181(4) Uani 1 1 d . . . . .
C15 C 0.6448(2) 0.43611(13) 0.64823(9) 0.0242(4) Uani 1 1 d . . . . .
H15 H 0.562200 0.411034 0.649695 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7423(2) 0.37638(14) 0.63855(9) 0.0276(5) Uani 1 1 d . . . . .
H16 H 0.725918 0.310748 0.633414 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8631(2) 0.41087(13) 0.63626(9) 0.0255(5) Uani 1 1 d . . . . .
H17 H 0.928939 0.368437 0.629862 0.031 Uiso 1 1 calc R U . . .
C18 C 0.89040(18) 0.50673(13) 0.64314(8) 0.0177(4) Uani 1 1 d . . . . .
C19 C 1.08176(18) 0.90277(13) 0.63129(8) 0.0212(4) Uani 1 1 d . . . . .
H19 H 1.065058 0.845035 0.653022 0.025 Uiso 1 1 calc R U . . .
C20 C 1.19846(19) 0.95239(15) 0.66333(9) 0.0306(5) Uani 1 1 d . . . . .
H20A H 1.272490 0.910354 0.665780 0.046 Uiso 1 1 calc R U . . .
H20B H 1.215673 1.010350 0.643467 0.046 Uiso 1 1 calc R U . . .
H20C H 1.181963 0.968260 0.701250 0.046 Uiso 1 1 calc R U . . .
C21 C 1.1086(2) 0.87057(16) 0.57320(9) 0.0341(5) Uani 1 1 d . . . . .
H21A H 1.185391 0.831209 0.577535 0.051 Uiso 1 1 calc R U . . .
H21B H 1.035925 0.833923 0.554691 0.051 Uiso 1 1 calc R U . . .
H21C H 1.121435 0.926014 0.550305 0.051 Uiso 1 1 calc R U . . .
C22 C 0.60593(18) 0.94158(14) 0.64009(8) 0.0222(4) Uani 1 1 d . . . . .
H22 H 0.615254 0.871335 0.642216 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5706(2) 0.97543(17) 0.69600(9) 0.0332(5) Uani 1 1 d . . . . .
H23A H 0.488244 0.948319 0.701447 0.050 Uiso 1 1 calc R U . . .
H23B H 0.636205 0.955211 0.726655 0.050 Uiso 1 1 calc R U . . .
H23C H 0.564625 1.044508 0.695801 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4997(2) 0.96411(18) 0.59181(9) 0.0352(5) Uani 1 1 d . . . . .
H24A H 0.419412 0.936602 0.599761 0.053 Uiso 1 1 calc R U . . .
H24B H 0.490253 1.032745 0.587900 0.053 Uiso 1 1 calc R U . . .
H24C H 0.521327 0.937415 0.556826 0.053 Uiso 1 1 calc R U . . .
C25 C 0.55840(19) 0.59619(14) 0.66830(8) 0.0230(4) Uani 1 1 d . . . . .
H25 H 0.591403 0.662407 0.671852 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5150(2) 0.56880(18) 0.72390(10) 0.0400(6) Uani 1 1 d . . . . .
H26A H 0.445616 0.610608 0.731184 0.060 Uiso 1 1 calc R U . . .
H26B H 0.484926 0.503271 0.721833 0.060 Uiso 1 1 calc R U . . .
H26C H 0.586711 0.574940 0.754383 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4456(2) 0.59391(17) 0.62081(10) 0.0380(6) Uani 1 1 d . . . . .
H27A H 0.378074 0.635635 0.630189 0.057 Uiso 1 1 calc R U . . .
H27B H 0.473587 0.615397 0.585856 0.057 Uiso 1 1 calc R U . . .
H27C H 0.412968 0.529228 0.615935 0.057 Uiso 1 1 calc R U . . .
C28 C 1.02395(18) 0.54413(13) 0.64034(8) 0.0211(4) Uani 1 1 d . . . . .
H28 H 1.029348 0.609670 0.655999 0.025 Uiso 1 1 calc R U . . .
C29 C 1.1263(2) 0.48443(15) 0.67535(9) 0.0291(5) Uani 1 1 d . . . . .
H29A H 1.210629 0.510674 0.672473 0.044 Uiso 1 1 calc R U . . .
H29B H 1.112350 0.484967 0.714721 0.044 Uiso 1 1 calc R U . . .
H29C H 1.121574 0.419363 0.661303 0.044 Uiso 1 1 calc R U . . .
C30 C 1.0498(2) 0.54922(17) 0.57943(9) 0.0352(5) Uani 1 1 d . . . . .
H30A H 1.136093 0.573418 0.578625 0.053 Uiso 1 1 calc R U . . .
H30B H 1.042119 0.485957 0.562742 0.053 Uiso 1 1 calc R U . . .
H30C H 0.987687 0.591530 0.557942 0.053 Uiso 1 1 calc R U . . .
S1 S 0.62351(5) 0.75921(3) 0.35361(2) 0.01781(11) Uani 1 1 d . . . . .
O5 O 0.49161(14) 0.77200(10) 0.32981(6) 0.0273(3) Uani 1 1 d . . . . .
O6 O 0.65497(13) 0.66642(9) 0.37572(6) 0.0236(3) Uani 1 1 d . . . . .
O7 O 0.67852(15) 0.83620(9) 0.38788(5) 0.0285(3) Uani 1 1 d . . . . .
C31 C 0.7075(2) 0.76590(15) 0.29250(9) 0.0268(5) Uani 1 1 d . . . . .
F1 F 0.67997(14) 0.84533(9) 0.26372(5) 0.0422(3) Uani 1 1 d . . . . .
F2 F 0.67649(14) 0.69395(10) 0.25774(5) 0.0428(4) Uani 1 1 d . . . . .
F3 F 0.83337(12) 0.76312(9) 0.30768(6) 0.0401(3) Uani 1 1 d . . . . .


_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 C3 1.824(2) . ?
FE1 C4 1.822(2) . ?
FE1 C1 1.825(2) . ?
FE1 C2 1.824(2) . ?
FE1 P1 2.0729(5) . ?
C1 O1 1.133(2) . ?
C2 O2 1.133(2) . ?
C3 O3 1.132(2) . ?
C4 O4 1.132(3) . ?
P1 N2 1.6526(15) . ?
P1 N1 1.6568(15) . ?
N1 C5 1.389(2) . ?
N1 C7 1.451(2) . ?
N2 C6 1.392(2) . ?
N2 C13 1.451(2) . ?
C5 C6 1.340(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.397(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.395(3) . ?
C8 C19 1.517(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(3) . ?
C11 H11 0.9500 . ?
C12 C22 1.516(3) . ?
C13 C14 1.397(3) . ?
C13 C18 1.404(2) . ?
C14 C15 1.392(3) . ?
C14 C25 1.517(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C28 1.522(3) . ?
C19 C20 1.530(3) . ?
C19 C21 1.536(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.525(3) . ?
C22 C24 1.529(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(3) . ?
C25 C27 1.529(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.528(3) . ?
C28 C30 1.532(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S1 O6 1.4382(13) . ?
S1 O7 1.4381(14) . ?
S1 O5 1.4433(15) . ?
S1 C31 1.829(2) . ?
C31 F1 1.330(2) . ?
C31 F2 1.329(2) . ?
C31 F3 1.332(2) . ?

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
C3 FE1 C4 87.32(9) . . ?
C3 FE1 C1 85.89(8) . . ?
C4 FE1 C1 122.63(9) . . ?
C3 FE1 C2 167.91(9) . . ?
C4 FE1 C2 87.34(9) . . ?
C1 FE1 C2 87.88(9) . . ?
C3 FE1 P1 95.44(6) . . ?
C4 FE1 P1 119.04(7) . . ?
C1 FE1 P1 118.30(6) . . ?
C2 FE1 P1 96.64(6) . . ?
O1 C1 FE1 178.37(19) . . ?
O2 C2 FE1 175.51(18) . . ?
O3 C3 FE1 176.09(17) . . ?
O4 C4 FE1 178.6(2) . . ?
N2 P1 N1 90.76(7) . . ?
N2 P1 FE1 135.18(6) . . ?
N1 P1 FE1 133.98(6) . . ?
C5 N1 C7 122.75(14) . . ?
C5 N1 P1 113.07(11) . . ?
C7 N1 P1 124.18(12) . . ?
C6 N2 C13 122.66(14) . . ?
C6 N2 P1 113.35(12) . . ?
C13 N2 P1 123.97(12) . . ?
C6 C5 N1 111.63(16) . . ?
C6 C5 H5 124.2 . . ?
N1 C5 H5 124.2 . . ?
C5 C6 N2 111.19(16) . . ?
C5 C6 H6 124.4 . . ?
N2 C6 H6 124.4 . . ?
C12 C7 C8 124.18(16) . . ?
C12 C7 N1 117.80(16) . . ?
C8 C7 N1 118.02(16) . . ?
C9 C8 C7 116.73(18) . . ?
C9 C8 C19 120.95(17) . . ?
C7 C8 C19 122.33(16) . . ?
C10 C9 C8 120.67(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.99(18) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.00(19) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 116.42(18) . . ?
C11 C12 C22 120.74(17) . . ?
C7 C12 C22 122.83(16) . . ?
C14 C13 C18 123.75(16) . . ?
C14 C13 N2 118.10(16) . . ?
C18 C13 N2 118.15(16) . . ?
C15 C14 C13 116.94(17) . . ?
C15 C14 C25 119.79(17) . . ?
C13 C14 C25 123.27(16) . . ?
C16 C15 C14 120.82(19) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.83(18) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.19(18) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 116.46(17) . . ?
C17 C18 C28 120.79(17) . . ?
C13 C18 C28 122.75(16) . . ?
C8 C19 C20 112.39(16) . . ?
C8 C19 C21 110.62(17) . . ?
C20 C19 C21 110.58(17) . . ?
C8 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 C23 110.83(16) . . ?
C12 C22 C24 112.10(17) . . ?
C23 C22 C24 110.85(17) . . ?
C12 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 C26 110.70(17) . . ?
C14 C25 C27 111.63(17) . . ?
C26 C25 C27 110.29(18) . . ?
C14 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C28 C29 111.94(16) . . ?
C18 C28 C30 110.87(17) . . ?
C29 C28 C30 109.98(17) . . ?
C18 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 S1 O7 115.31(8) . . ?
O6 S1 O5 114.85(8) . . ?
O7 S1 O5 114.89(9) . . ?
O6 S1 C31 103.35(9) . . ?
O7 S1 C31 102.56(9) . . ?
O5 S1 C31 103.41(9) . . ?
F1 C31 F2 107.76(17) . . ?
F1 C31 F3 107.62(17) . . ?
F2 C31 F3 107.22(17) . . ?
F1 C31 S1 111.50(14) . . ?
F2 C31 S1 111.19(14) . . ?
F3 C31 S1 111.34(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C5 -0.56(13) . . . . ?
FE1 P1 N1 C5 176.37(9) . . . . ?
N2 P1 N1 C7 -179.94(14) . . . . ?
FE1 P1 N1 C7 -3.00(18) . . . . ?
N1 P1 N2 C6 0.49(13) . . . . ?
FE1 P1 N2 C6 -176.38(9) . . . . ?
N1 P1 N2 C13 178.85(14) . . . . ?
FE1 P1 N2 C13 1.98(18) . . . . ?
C7 N1 C5 C6 179.88(16) . . . . ?
P1 N1 C5 C6 0.5(2) . . . . ?
N1 C5 C6 N2 -0.1(2) . . . . ?
C13 N2 C6 C5 -178.68(16) . . . . ?
P1 N2 C6 C5 -0.3(2) . . . . ?
C5 N1 C7 C12 -94.0(2) . . . . ?
P1 N1 C7 C12 85.34(19) . . . . ?
C5 N1 C7 C8 85.8(2) . . . . ?
P1 N1 C7 C8 -94.89(19) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
N1 C7 C8 C9 -179.44(17) . . . . ?
C12 C7 C8 C19 -179.35(17) . . . . ?
N1 C7 C8 C19 0.9(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C19 C8 C9 C10 179.94(19) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C7 0.8(3) . . . . ?
C10 C11 C12 C22 -179.03(19) . . . . ?
C8 C7 C12 C11 -0.8(3) . . . . ?
N1 C7 C12 C11 178.92(16) . . . . ?
C8 C7 C12 C22 178.98(18) . . . . ?
N1 C7 C12 C22 -1.3(3) . . . . ?
C6 N2 C13 C14 88.7(2) . . . . ?
P1 N2 C13 C14 -89.49(19) . . . . ?
C6 N2 C13 C18 -90.9(2) . . . . ?
P1 N2 C13 C18 90.92(19) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
N2 C13 C14 C15 179.20(16) . . . . ?
C18 C13 C14 C25 177.53(18) . . . . ?
N2 C13 C14 C25 -2.0(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C25 C14 C15 C16 -178.03(19) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C16 C17 C18 C28 -179.79(18) . . . . ?
C14 C13 C18 C17 0.8(3) . . . . ?
N2 C13 C18 C17 -179.64(16) . . . . ?
C14 C13 C18 C28 -179.30(17) . . . . ?
N2 C13 C18 C28 0.3(3) . . . . ?
C9 C8 C19 C20 45.1(3) . . . . ?
C7 C8 C19 C20 -135.29(19) . . . . ?
C9 C8 C19 C21 -79.1(2) . . . . ?
C7 C8 C19 C21 100.6(2) . . . . ?
C11 C12 C22 C23 -74.3(2) . . . . ?
C7 C12 C22 C23 105.9(2) . . . . ?
C11 C12 C22 C24 50.1(2) . . . . ?
C7 C12 C22 C24 -129.67(19) . . . . ?
C15 C14 C25 C26 62.7(2) . . . . ?
C13 C14 C25 C26 -116.1(2) . . . . ?
C15 C14 C25 C27 -60.6(2) . . . . ?
C13 C14 C25 C27 120.7(2) . . . . ?
C17 C18 C28 C29 -46.7(2) . . . . ?
C13 C18 C28 C29 133.40(19) . . . . ?
C17 C18 C28 C30 76.5(2) . . . . ?
C13 C18 C28 C30 -103.4(2) . . . . ?
O6 S1 C31 F1 174.69(14) . . . . ?
O7 S1 C31 F1 -65.12(16) . . . . ?
O5 S1 C31 F1 54.64(16) . . . . ?
O6 S1 C31 F2 54.39(17) . . . . ?
O7 S1 C31 F2 174.59(14) . . . . ?
O5 S1 C31 F2 -65.65(16) . . . . ?
O6 S1 C31 F3 -65.10(15) . . . . ?
O7 S1 C31 F3 55.09(16) . . . . ?
O5 S1 C31 F3 174.85(14) . . . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_gud600a
_database_code_depnum_ccdc_archive 'CCDC 2394839'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H65 B Fe N2 O3 P2, 0.5(C6 H14)'
_chemical_formula_sum            'C56 H72 B Fe N2 O3 P2'
_chemical_formula_weight         949.75

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'
B B 0.0090 0.0039 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.7867(8)
_cell_length_b                   14.0597(8)
_cell_length_c                   16.5324(10)
_cell_angle_alpha                91.523(5)
_cell_angle_beta                 97.740(4)
_cell_angle_gamma                104.937(5)
_cell_volume                     2617.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    5356
_cell_measurement_theta_min      2.703
_cell_measurement_theta_max      66.624

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             1014
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    3.220
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_T_max  0.7491
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33473
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.703
_diffrn_reflns_theta_max         66.624
_diffrn_reflns_theta_full        66.624
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             8928
_reflns_number_gt                5356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.4343P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8928
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50872(5) 0.61876(4) 0.75223(4) 0.02564(17) Uani 1 1 d . . . . .
C1 C 0.5639(4) 0.5746(3) 0.6679(3) 0.0332(10) Uani 1 1 d . . . . .
O1 O 0.5998(3) 0.5450(2) 0.61271(18) 0.0436(7) Uani 1 1 d . . . . .
C2 C 0.3687(4) 0.6466(3) 0.7292(3) 0.0349(10) Uani 1 1 d . . . . .
O2 O 0.2744(3) 0.6577(2) 0.7139(2) 0.0563(9) Uani 1 1 d . . . . .
C3 C 0.5861(3) 0.6143(3) 0.8523(3) 0.0330(10) Uani 1 1 d . . . . .
O3 O 0.6346(3) 0.6083(2) 0.91696(19) 0.0460(8) Uani 1 1 d . . . . .
P1 P 0.60672(8) 0.76575(7) 0.74073(6) 0.0235(2) Uani 1 1 d . . . . .
N1 N 0.5762(2) 0.8549(2) 0.68764(18) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.7480(2) 0.8283(2) 0.76409(17) 0.0207(7) Uani 1 1 d . . . . .
C4 C 0.7781(3) 0.9215(2) 0.7295(2) 0.0209(8) Uani 1 1 d . . . . .
C5 C 0.6759(3) 0.9336(3) 0.6869(2) 0.0238(8) Uani 1 1 d . . . . .
H5 H 0.672963 0.991206 0.658900 0.029 Uiso 1 1 calc R U . . .
B1 B 0.9114(4) 0.9953(3) 0.7233(3) 0.0239(10) Uani 1 1 d . . . . .
C6 C 1.0160(3) 0.9953(3) 0.7999(2) 0.0260(9) Uani 1 1 d . . . . .
H6A H 0.986094 1.004173 0.851966 0.031 Uiso 1 1 calc R U . . .
H6B H 1.034142 0.930394 0.798791 0.031 Uiso 1 1 calc R U . . .
C7 C 1.1308(3) 1.0766(3) 0.7975(2) 0.0303(9) Uani 1 1 d . . . . .
H7A H 1.189609 1.072942 0.844360 0.045 Uiso 1 1 calc R U . . .
H7B H 1.162007 1.067395 0.746630 0.045 Uiso 1 1 calc R U . . .
H7C H 1.113932 1.141218 0.799837 0.045 Uiso 1 1 calc R U . . .
C8 C 0.9474(3) 0.9563(3) 0.6378(2) 0.0308(9) Uani 1 1 d . . . . .
H8A H 1.032526 0.988072 0.636831 0.037 Uiso 1 1 calc R U . . .
H8B H 0.938374 0.884391 0.639563 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8780(4) 0.9743(3) 0.5581(2) 0.0462(12) Uani 1 1 d . . . . .
H9A H 0.907445 0.947975 0.512030 0.069 Uiso 1 1 calc R U . . .
H9B H 0.793690 0.941274 0.556824 0.069 Uiso 1 1 calc R U . . .
H9C H 0.888202 1.045351 0.554081 0.069 Uiso 1 1 calc R U . . .
C10 C 0.8941(3) 1.1071(3) 0.7150(2) 0.0324(10) Uani 1 1 d . . . . .
H10A H 0.967823 1.150269 0.699862 0.039 Uiso 1 1 calc R U . . .
H10B H 0.829374 1.104832 0.669475 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8656(4) 1.1540(3) 0.7912(3) 0.0428(11) Uani 1 1 d . . . . .
H11A H 0.856982 1.220151 0.780266 0.064 Uiso 1 1 calc R U . . .
H11B H 0.791362 1.113266 0.806006 0.064 Uiso 1 1 calc R U . . .
H11C H 0.930162 1.158818 0.836469 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4583(3) 0.8604(2) 0.6518(2) 0.0224(8) Uani 1 1 d . . . . .
C13 C 0.3884(3) 0.8924(3) 0.7036(2) 0.0257(9) Uani 1 1 d . . . . .
C14 C 0.2768(3) 0.8989(3) 0.6686(3) 0.0318(9) Uani 1 1 d . . . . .
H14 H 0.227149 0.920708 0.701535 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2379(3) 0.8741(3) 0.5870(3) 0.0352(10) Uani 1 1 d . . . . .
H15 H 0.160851 0.877767 0.564273 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3087(3) 0.8440(3) 0.5373(2) 0.0337(10) Uani 1 1 d . . . . .
H16 H 0.279792 0.827789 0.480850 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4221(3) 0.8368(3) 0.5683(2) 0.0269(9) Uani 1 1 d . . . . .
C18 C 0.8222(3) 0.8018(3) 0.8332(2) 0.0244(8) Uani 1 1 d . . . . .
C19 C 0.8894(3) 0.7352(3) 0.8211(2) 0.0289(9) Uani 1 1 d . . . . .
C20 C 0.9597(4) 0.7141(3) 0.8904(3) 0.0397(11) Uani 1 1 d . . . . .
H20 H 1.007534 0.669992 0.884493 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9604(4) 0.7559(3) 0.9662(3) 0.0456(12) Uani 1 1 d . . . . .
H21 H 1.009055 0.741042 1.012199 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8907(4) 0.8199(3) 0.9764(2) 0.0372(10) Uani 1 1 d . . . . .
H22 H 0.891071 0.847245 1.029658 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8205(3) 0.8446(3) 0.9105(2) 0.0280(9) Uani 1 1 d . . . . .
C24 C 0.4309(4) 0.9227(3) 0.7935(3) 0.0390(11) Uani 1 1 d . . . . .
H24 H 0.500740 0.895992 0.810414 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3372(4) 0.8805(3) 0.8483(3) 0.0494(12) Uani 1 1 d . . . . .
H25A H 0.369447 0.902393 0.905522 0.074 Uiso 1 1 calc R U . . .
H25B H 0.266387 0.903770 0.832231 0.074 Uiso 1 1 calc R U . . .
H25C H 0.315875 0.808251 0.842296 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4733(4) 1.0350(3) 0.8076(3) 0.0599(14) Uani 1 1 d . . . . .
H26A H 0.500322 1.052813 0.866029 0.090 Uiso 1 1 calc R U . . .
H26B H 0.539108 1.060380 0.776805 0.090 Uiso 1 1 calc R U . . .
H26C H 0.407785 1.063874 0.788955 0.090 Uiso 1 1 calc R U . . .
C27 C 0.4996(3) 0.8057(3) 0.5124(2) 0.0320(9) Uani 1 1 d . . . . .
H27 H 0.579663 0.813327 0.545000 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4505(4) 0.6967(3) 0.4818(3) 0.0452(11) Uani 1 1 d . . . . .
H28A H 0.502428 0.678880 0.445901 0.068 Uiso 1 1 calc R U . . .
H28B H 0.447122 0.655287 0.528686 0.068 Uiso 1 1 calc R U . . .
H28C H 0.370478 0.686406 0.451441 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5161(4) 0.8699(3) 0.4397(3) 0.0495(12) Uani 1 1 d . . . . .
H29A H 0.566640 0.847016 0.405392 0.074 Uiso 1 1 calc R U . . .
H29B H 0.438544 0.865361 0.407406 0.074 Uiso 1 1 calc R U . . .
H29C H 0.553625 0.938634 0.459517 0.074 Uiso 1 1 calc R U . . .
C30 C 0.8892(3) 0.6853(3) 0.7390(3) 0.0343(10) Uani 1 1 d . . . . .
H30 H 0.832283 0.706667 0.697609 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8472(4) 0.5722(3) 0.7417(3) 0.0428(11) Uani 1 1 d . . . . .
H31A H 0.847617 0.541107 0.687973 0.064 Uiso 1 1 calc R U . . .
H31B H 0.900757 0.549980 0.783017 0.064 Uiso 1 1 calc R U . . .
H31C H 0.766508 0.553605 0.755653 0.064 Uiso 1 1 calc R U . . .
C32 C 1.0119(4) 0.7139(3) 0.7119(3) 0.0470(12) Uani 1 1 d . . . . .
H32A H 1.008503 0.680302 0.658578 0.070 Uiso 1 1 calc R U . . .
H32B H 1.036711 0.785476 0.707470 0.070 Uiso 1 1 calc R U . . .
H32C H 1.069232 0.694406 0.752234 0.070 Uiso 1 1 calc R U . . .
C33 C 0.7437(3) 0.9144(3) 0.9246(2) 0.0309(9) Uani 1 1 d . . . . .
H33 H 0.711668 0.933449 0.870131 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6383(4) 0.8610(3) 0.9663(3) 0.0444(11) Uani 1 1 d . . . . .
H34A H 0.589473 0.906053 0.975184 0.067 Uiso 1 1 calc R U . . .
H34B H 0.590282 0.803458 0.931274 0.067 Uiso 1 1 calc R U . . .
H34C H 0.667888 0.839357 1.019010 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8144(4) 1.0089(3) 0.9758(3) 0.0411(11) Uani 1 1 d . . . . .
H35A H 0.761777 1.051161 0.983251 0.062 Uiso 1 1 calc R U . . .
H35B H 0.847515 0.991730 1.029307 0.062 Uiso 1 1 calc R U . . .
H35C H 0.879115 1.044136 0.947434 0.062 Uiso 1 1 calc R U . . .
P2 P 0.40242(8) 0.46518(7) 0.76632(6) 0.0249(2) Uani 1 1 d . . . . .
C36 C 0.4923(3) 0.3884(3) 0.8136(2) 0.0266(9) Uani 1 1 d . . . . .
C37 C 0.4848(3) 0.3542(3) 0.8909(2) 0.0328(10) Uani 1 1 d . . . . .
H37 H 0.428129 0.368521 0.921757 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5604(4) 0.2987(3) 0.9234(3) 0.0395(11) Uani 1 1 d . . . . .
H38 H 0.554918 0.275224 0.976506 0.047 Uiso 1 1 calc R U . . .
C39 C 0.6429(4) 0.2776(3) 0.8792(3) 0.0411(11) Uani 1 1 d . . . . .
H39 H 0.694599 0.240209 0.901834 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6500(4) 0.3110(3) 0.8023(3) 0.0462(12) Uani 1 1 d . . . . .
H40 H 0.706507 0.296228 0.771590 0.055 Uiso 1 1 calc R U . . .
C41 C 0.5761(4) 0.3654(3) 0.7696(2) 0.0357(10) Uani 1 1 d . . . . .
H41 H 0.581926 0.387928 0.716305 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2835(3) 0.4602(3) 0.8276(2) 0.0272(9) Uani 1 1 d . . . . .
C43 C 0.1679(4) 0.4095(3) 0.7991(3) 0.0459(12) Uani 1 1 d . . . . .
H43 H 0.149356 0.372562 0.747910 0.055 Uiso 1 1 calc R U . . .
C44 C 0.0775(4) 0.4123(4) 0.8453(3) 0.0563(14) Uani 1 1 d . . . . .
H44 H -0.002476 0.379507 0.824023 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1027(4) 0.4610(3) 0.9198(3) 0.0469(12) Uani 1 1 d . . . . .
H45 H 0.040918 0.460383 0.951385 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2172(4) 0.5113(3) 0.9498(3) 0.0532(13) Uani 1 1 d . . . . .
H46 H 0.235084 0.546161 1.001925 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3072(4) 0.5107(3) 0.9032(3) 0.0477(12) Uani 1 1 d . . . . .
H47 H 0.386526 0.545909 0.923959 0.057 Uiso 1 1 calc R U . . .
C48 C 0.3277(3) 0.3921(3) 0.6727(2) 0.0291(9) Uani 1 1 d . . . . .
C49 C 0.3031(3) 0.4345(3) 0.6000(2) 0.0336(10) Uani 1 1 d . . . . .
H49 H 0.328200 0.504149 0.597990 0.040 Uiso 1 1 calc R U . . .
C50 C 0.2427(4) 0.3777(3) 0.5303(3) 0.0413(11) Uani 1 1 d . . . . .
H50 H 0.227835 0.408120 0.480811 0.050 Uiso 1 1 calc R U . . .
C51 C 0.2040(4) 0.2766(3) 0.5330(3) 0.0424(11) Uani 1 1 d . . . . .
H51 H 0.161849 0.237358 0.485399 0.051 Uiso 1 1 calc R U . . .
C52 C 0.2267(4) 0.2326(3) 0.6050(3) 0.0407(11) Uani 1 1 d . . . . .
H52 H 0.199047 0.163043 0.606906 0.049 Uiso 1 1 calc R U . . .
C53 C 0.2898(3) 0.2896(3) 0.6746(2) 0.0353(10) Uani 1 1 d . . . . .
H53 H 0.307173 0.258859 0.723495 0.042 Uiso 1 1 calc R U . . .
C1S C 0.1047(5) 0.6558(4) 0.3769(3) 0.0701(16) Uani 1 1 d . . . . .
H1S1 H 0.160222 0.721576 0.382513 0.105 Uiso 1 1 calc R U . . .
H1S2 H 0.135327 0.610813 0.344938 0.105 Uiso 1 1 calc R U . . .
H1S3 H 0.027296 0.659404 0.348919 0.105 Uiso 1 1 calc R U . . .
C2S C 0.0913(6) 0.6184(4) 0.4597(4) 0.092(2) Uani 1 1 d . . . . .
H2S1 H 0.062542 0.665440 0.491853 0.111 Uiso 1 1 calc R U . . .
H2S2 H 0.170378 0.616936 0.487880 0.111 Uiso 1 1 calc R U . . .
C3S C 0.0095(5) 0.5195(4) 0.4594(3) 0.0665(15) Uani 1 1 d . . . . .
H3S1 H 0.039924 0.472529 0.428402 0.080 Uiso 1 1 calc R U . . .
H3S2 H -0.068491 0.520767 0.429230 0.080 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.777(5) . ?
Fe1 C2 1.788(4) . ?
Fe1 C3 1.789(5) . ?
Fe1 P1 2.1191(11) . ?
Fe1 P2 2.2354(11) . ?
C1 O1 1.167(5) . ?
C2 O2 1.157(5) . ?
C3 O3 1.158(5) . ?
P1 N1 1.637(3) . ?
P1 N2 1.659(3) . ?
N1 C5 1.392(4) . ?
N1 C12 1.457(4) . ?
N2 C4 1.423(4) . ?
N2 C18 1.460(4) . ?
C4 C5 1.363(5) . ?
C4 B1 1.662(5) . ?
C5 H5 0.9500 . ?
B1 C10 1.643(5) . ?
B1 C6 1.644(5) . ?
B1 C8 1.650(6) . ?
C6 C7 1.535(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.518(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.524(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.393(5) . ?
C12 C13 1.406(5) . ?
C13 C14 1.390(5) . ?
C13 C24 1.516(6) . ?
C14 C15 1.371(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C16 H16 0.9500 . ?
C17 C27 1.513(5) . ?
C18 C19 1.399(5) . ?
C18 C23 1.402(5) . ?
C19 C20 1.406(5) . ?
C19 C30 1.511(5) . ?
C20 C21 1.368(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C33 1.529(5) . ?
C24 C26 1.529(6) . ?
C24 C25 1.535(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.527(5) . ?
C27 C28 1.537(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.530(5) . ?
C30 C31 1.542(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.535(5) . ?
C33 C34 1.536(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
P2 C36 1.819(4) . ?
P2 C48 1.818(4) . ?
P2 C42 1.825(4) . ?
C36 C37 1.383(5) . ?
C36 C41 1.397(5) . ?
C37 C38 1.395(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.377(6) . ?
C42 C47 1.379(6) . ?
C43 C44 1.399(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.352(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.385(5) . ?
C48 C53 1.397(5) . ?
C49 C50 1.381(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C1S C2S 1.493(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.473(7) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C3S 1.487(10) 2_566 ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?

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
C1 Fe1 C2 115.8(2) . . ?
C1 Fe1 C3 117.50(19) . . ?
C2 Fe1 C3 126.05(19) . . ?
C1 Fe1 P1 91.84(12) . . ?
C2 Fe1 P1 93.35(13) . . ?
C3 Fe1 P1 92.76(12) . . ?
C1 Fe1 P2 89.56(12) . . ?
C2 Fe1 P2 85.64(13) . . ?
C3 Fe1 P2 86.98(12) . . ?
P1 Fe1 P2 178.53(5) . . ?
O1 C1 Fe1 179.5(4) . . ?
O2 C2 Fe1 175.3(3) . . ?
O3 C3 Fe1 177.9(3) . . ?
N1 P1 N2 91.43(14) . . ?
N1 P1 Fe1 132.50(11) . . ?
N2 P1 Fe1 135.01(11) . . ?
C5 N1 C12 121.5(3) . . ?
C5 N1 P1 112.2(2) . . ?
C12 N1 P1 126.0(2) . . ?
C4 N2 C18 122.9(3) . . ?
C4 N2 P1 114.8(2) . . ?
C18 N2 P1 119.9(2) . . ?
C5 C4 N2 106.7(3) . . ?
C5 C4 B1 123.2(3) . . ?
N2 C4 B1 129.2(3) . . ?
C4 C5 N1 114.9(3) . . ?
C4 C5 H5 122.6 . . ?
N1 C5 H5 122.6 . . ?
C10 B1 C6 109.9(3) . . ?
C10 B1 C8 110.0(3) . . ?
C6 B1 C8 109.6(3) . . ?
C10 B1 C4 106.5(3) . . ?
C6 B1 C4 115.9(3) . . ?
C8 B1 C4 104.6(3) . . ?
C7 C6 B1 113.1(3) . . ?
C7 C6 H6A 108.9 . . ?
B1 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
B1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 B1 117.1(3) . . ?
C9 C8 H8A 108.0 . . ?
B1 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
B1 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 B1 115.5(3) . . ?
C11 C10 H10A 108.4 . . ?
B1 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
B1 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 123.5(3) . . ?
C17 C12 N1 118.8(3) . . ?
C13 C12 N1 117.6(3) . . ?
C14 C13 C12 117.2(4) . . ?
C14 C13 C24 119.6(3) . . ?
C12 C13 C24 123.1(3) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 116.3(3) . . ?
C12 C17 C27 123.2(3) . . ?
C16 C17 C27 120.5(3) . . ?
C19 C18 C23 122.9(4) . . ?
C19 C18 N2 120.2(3) . . ?
C23 C18 N2 116.9(3) . . ?
C18 C19 C20 117.0(4) . . ?
C18 C19 C30 123.8(3) . . ?
C20 C19 C30 119.2(4) . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 117.3(4) . . ?
C22 C23 C33 119.5(4) . . ?
C18 C23 C33 123.2(3) . . ?
C13 C24 C26 111.0(4) . . ?
C13 C24 C25 113.1(3) . . ?
C26 C24 C25 110.3(4) . . ?
C13 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C27 C29 112.5(3) . . ?
C17 C27 C28 111.5(3) . . ?
C29 C27 C28 109.8(3) . . ?
C17 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C30 C32 111.7(3) . . ?
C19 C30 C31 110.6(3) . . ?
C32 C30 C31 109.5(3) . . ?
C19 C30 H30 108.3 . . ?
C32 C30 H30 108.3 . . ?
C31 C30 H30 108.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 C35 112.4(3) . . ?
C23 C33 C34 109.9(3) . . ?
C35 C33 C34 110.0(3) . . ?
C23 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C34 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 P2 C48 102.33(17) . . ?
C36 P2 C42 106.71(17) . . ?
C48 P2 C42 103.89(17) . . ?
C36 P2 Fe1 112.82(12) . . ?
C48 P2 Fe1 116.64(13) . . ?
C42 P2 Fe1 113.30(12) . . ?
C37 C36 C41 118.5(4) . . ?
C37 C36 P2 123.9(3) . . ?
C41 C36 P2 117.6(3) . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 121.0(4) . . ?
C40 C41 H41 119.5 . . ?
C36 C41 H41 119.5 . . ?
C43 C42 C47 118.1(4) . . ?
C43 C42 P2 121.6(3) . . ?
C47 C42 P2 120.3(3) . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C42 C47 C46 121.4(4) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C49 C48 C53 118.5(4) . . ?
C49 C48 P2 122.4(3) . . ?
C53 C48 P2 119.0(3) . . ?
C50 C49 C48 121.4(4) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 119.7(4) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.2(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C48 120.1(4) . . ?
C52 C53 H53 119.9 . . ?
C48 C53 H53 119.9 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 114.6(5) . . ?
C1S C2S H2S1 108.6 . . ?
C3S C2S H2S1 108.6 . . ?
C1S C2S H2S2 108.6 . . ?
C3S C2S H2S2 108.6 . . ?
H2S1 C2S H2S2 107.6 . . ?
C2S C3S C3S 116.5(6) . 2_566 ?
C2S C3S H3S1 108.2 . . ?
C3S C3S H3S1 108.2 2_566 . ?
C2S C3S H3S2 108.2 . . ?
C3S C3S H3S2 108.2 2_566 . ?
H3S1 C3S H3S2 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C5 0.7(3) . . . . ?
Fe1 P1 N1 C5 -168.60(18) . . . . ?
N2 P1 N1 C12 -172.7(3) . . . . ?
Fe1 P1 N1 C12 18.0(4) . . . . ?
N1 P1 N2 C4 -1.4(3) . . . . ?
Fe1 P1 N2 C4 167.43(18) . . . . ?
N1 P1 N2 C18 161.2(3) . . . . ?
Fe1 P1 N2 C18 -30.0(3) . . . . ?
C18 N2 C4 C5 -160.4(3) . . . . ?
P1 N2 C4 C5 1.7(4) . . . . ?
C18 N2 C4 B1 30.8(5) . . . . ?
P1 N2 C4 B1 -167.1(3) . . . . ?
N2 C4 C5 N1 -1.1(4) . . . . ?
B1 C4 C5 N1 168.5(3) . . . . ?
C12 N1 C5 C4 173.9(3) . . . . ?
P1 N1 C5 C4 0.2(4) . . . . ?
C5 C4 B1 C10 36.6(5) . . . . ?
N2 C4 B1 C10 -156.3(3) . . . . ?
C5 C4 B1 C6 159.3(3) . . . . ?
N2 C4 B1 C6 -33.6(5) . . . . ?
C5 C4 B1 C8 -79.9(4) . . . . ?
N2 C4 B1 C8 87.2(4) . . . . ?
C10 B1 C6 C7 -49.9(4) . . . . ?
C8 B1 C6 C7 71.2(4) . . . . ?
C4 B1 C6 C7 -170.7(3) . . . . ?
C10 B1 C8 C9 -44.5(4) . . . . ?
C6 B1 C8 C9 -165.5(3) . . . . ?
C4 B1 C8 C9 69.6(4) . . . . ?
C6 B1 C10 C11 -56.7(4) . . . . ?
C8 B1 C10 C11 -177.5(3) . . . . ?
C4 B1 C10 C11 69.6(4) . . . . ?
C5 N1 C12 C17 85.4(4) . . . . ?
P1 N1 C12 C17 -101.8(4) . . . . ?
C5 N1 C12 C13 -92.7(4) . . . . ?
P1 N1 C12 C13 80.1(4) . . . . ?
C17 C12 C13 C14 1.0(5) . . . . ?
N1 C12 C13 C14 179.0(3) . . . . ?
C17 C12 C13 C24 -176.9(4) . . . . ?
N1 C12 C13 C24 1.1(5) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C24 C13 C14 C15 178.4(4) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C13 C12 C17 C16 -1.6(5) . . . . ?
N1 C12 C17 C16 -179.6(3) . . . . ?
C13 C12 C17 C27 177.8(3) . . . . ?
N1 C12 C17 C27 -0.1(5) . . . . ?
C15 C16 C17 C12 0.8(6) . . . . ?
C15 C16 C17 C27 -178.7(4) . . . . ?
C4 N2 C18 C19 -106.3(4) . . . . ?
P1 N2 C18 C19 92.5(4) . . . . ?
C4 N2 C18 C23 74.7(4) . . . . ?
P1 N2 C18 C23 -86.5(3) . . . . ?
C23 C18 C19 C20 -1.8(5) . . . . ?
N2 C18 C19 C20 179.3(3) . . . . ?
C23 C18 C19 C30 177.7(3) . . . . ?
N2 C18 C19 C30 -1.3(5) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C30 C19 C20 C21 -178.5(4) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C21 C22 C23 C18 0.5(6) . . . . ?
C21 C22 C23 C33 179.2(4) . . . . ?
C19 C18 C23 C22 1.1(5) . . . . ?
N2 C18 C23 C22 -180.0(3) . . . . ?
C19 C18 C23 C33 -177.6(3) . . . . ?
N2 C18 C23 C33 1.4(5) . . . . ?
C14 C13 C24 C26 -78.1(5) . . . . ?
C12 C13 C24 C26 99.8(4) . . . . ?
C14 C13 C24 C25 46.4(5) . . . . ?
C12 C13 C24 C25 -135.7(4) . . . . ?
C12 C17 C27 C29 -124.7(4) . . . . ?
C16 C17 C27 C29 54.7(5) . . . . ?
C12 C17 C27 C28 111.5(4) . . . . ?
C16 C17 C27 C28 -69.1(5) . . . . ?
C18 C19 C30 C32 117.4(4) . . . . ?
C20 C19 C30 C32 -63.1(5) . . . . ?
C18 C19 C30 C31 -120.2(4) . . . . ?
C20 C19 C30 C31 59.2(5) . . . . ?
C22 C23 C33 C35 50.4(5) . . . . ?
C18 C23 C33 C35 -131.0(4) . . . . ?
C22 C23 C33 C34 -72.5(4) . . . . ?
C18 C23 C33 C34 106.1(4) . . . . ?
C48 P2 C36 C37 -122.3(3) . . . . ?
C42 P2 C36 C37 -13.5(4) . . . . ?
Fe1 P2 C36 C37 111.5(3) . . . . ?
C48 P2 C36 C41 59.7(3) . . . . ?
C42 P2 C36 C41 168.5(3) . . . . ?
Fe1 P2 C36 C41 -66.5(3) . . . . ?
C41 C36 C37 C38 0.4(6) . . . . ?
P2 C36 C37 C38 -177.6(3) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C38 C39 C40 C41 0.4(7) . . . . ?
C39 C40 C41 C36 0.1(7) . . . . ?
C37 C36 C41 C40 -0.5(6) . . . . ?
P2 C36 C41 C40 177.6(3) . . . . ?
C36 P2 C42 C43 -108.2(4) . . . . ?
C48 P2 C42 C43 -0.5(4) . . . . ?
Fe1 P2 C42 C43 127.0(3) . . . . ?
C36 P2 C42 C47 74.2(4) . . . . ?
C48 P2 C42 C47 -178.1(3) . . . . ?
Fe1 P2 C42 C47 -50.6(4) . . . . ?
C47 C42 C43 C44 1.8(7) . . . . ?
P2 C42 C43 C44 -175.9(4) . . . . ?
C42 C43 C44 C45 -2.8(8) . . . . ?
C43 C44 C45 C46 2.2(8) . . . . ?
C44 C45 C46 C47 -0.7(8) . . . . ?
C43 C42 C47 C46 -0.2(7) . . . . ?
P2 C42 C47 C46 177.5(4) . . . . ?
C45 C46 C47 C42 -0.3(8) . . . . ?
C36 P2 C48 C49 -144.5(3) . . . . ?
C42 P2 C48 C49 104.6(3) . . . . ?
Fe1 P2 C48 C49 -20.8(4) . . . . ?
C36 P2 C48 C53 37.9(3) . . . . ?
C42 P2 C48 C53 -73.0(3) . . . . ?
Fe1 P2 C48 C53 161.6(3) . . . . ?
C53 C48 C49 C50 -0.2(6) . . . . ?
P2 C48 C49 C50 -177.8(3) . . . . ?
C48 C49 C50 C51 1.1(6) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C50 C51 C52 C53 -0.9(6) . . . . ?
C51 C52 C53 C48 1.8(6) . . . . ?
C49 C48 C53 C52 -1.3(6) . . . . ?
P2 C48 C53 C52 176.4(3) . . . . ?
C1S C2S C3S C3S -178.2(6) . . . 2_566 ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_gud589
_database_code_depnum_ccdc_archive 'CCDC 2394838'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 Cl Fe N2 O4 P'
_chemical_formula_sum            'C30 H36 Cl Fe N2 O4 P'
_chemical_formula_weight         610.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3014(4)
_cell_length_b                   15.9429(6)
_cell_length_c                   20.7089(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3070.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    10637
_cell_measurement_theta_min      1.612
_cell_measurement_theta_max      33.196

_exptl_crystal_description       needle
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61876
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.612
_diffrn_reflns_theta_max         33.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11742
_reflns_number_gt                10637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.0563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4406 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11742
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
FE1 Fe 0.27798(2) 0.59385(2) 0.10042(2) 0.01896(5) Uani 1 1 d . . . . .
C1 C 0.41238(18) 0.67537(9) 0.09884(8) 0.0243(3) Uani 1 1 d . . . . .
O1 O 0.48817(14) 0.73140(7) 0.09740(7) 0.0351(3) Uani 1 1 d . . . . .
C2 C 0.22326(19) 0.62682(10) 0.02099(9) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.19003(16) 0.64709(10) -0.02935(7) 0.0436(4) Uani 1 1 d . . . . .
C3 C 0.12272(17) 0.52581(10) 0.10298(9) 0.0251(3) Uani 1 1 d . . . . .
O3 O 0.02168(13) 0.48581(8) 0.10374(8) 0.0374(3) Uani 1 1 d . . . . .
C4 C 0.2270(2) 0.63366(13) 0.17730(10) 0.0384(4) Uani 1 1 d . . . . .
O4 O 0.1936(2) 0.66278(13) 0.22543(9) 0.0691(6) Uani 1 1 d . . . . .
P1 P 0.42402(4) 0.48923(2) 0.09030(2) 0.01346(6) Uani 1 1 d . . . . .
CL1 Cl 0.41115(4) 0.44966(2) -0.01069(2) 0.02398(8) Uani 1 1 d . . . . .
N1 N 0.60224(12) 0.49050(7) 0.10161(6) 0.01374(19) Uani 1 1 d . . . . .
N2 N 0.40992(13) 0.39670(7) 0.12865(6) 0.0154(2) Uani 1 1 d . . . . .
C5 C 0.65275(15) 0.41048(9) 0.11963(7) 0.0170(2) Uani 1 1 d . . . . .
H5 H 0.751565 0.395562 0.121263 0.020 Uiso 1 1 calc R U . . .
C6 C 0.54530(16) 0.35802(9) 0.13418(7) 0.0179(3) Uani 1 1 d . . . . .
H6 H 0.558827 0.301268 0.146768 0.022 Uiso 1 1 calc R U . . .
C7 C 0.69280(14) 0.56366(8) 0.10579(7) 0.0146(2) Uani 1 1 d . . . . .
C8 C 0.72133(16) 0.59694(9) 0.16722(7) 0.0175(2) Uani 1 1 d . . . . .
C9 C 0.81076(17) 0.66688(10) 0.17125(8) 0.0232(3) Uani 1 1 d . . . . .
H9 H 0.832056 0.690233 0.212352 0.028 Uiso 1 1 calc R U . . .
C10 C 0.86885(18) 0.70276(10) 0.11657(8) 0.0244(3) Uani 1 1 d . . . . .
H10 H 0.928127 0.751060 0.120171 0.029 Uiso 1 1 calc R U . . .
C11 C 0.84099(16) 0.66862(9) 0.05663(8) 0.0203(3) Uani 1 1 d . . . . .
H11 H 0.882377 0.693599 0.019363 0.024 Uiso 1 1 calc R U . . .
C12 C 0.75330(14) 0.59814(8) 0.04960(6) 0.0155(2) Uani 1 1 d . . . . .
C13 C 0.27719(17) 0.35747(9) 0.14892(7) 0.0193(3) Uani 1 1 d . . . . .
C14 C 0.21004(17) 0.29908(9) 0.10836(8) 0.0245(3) Uani 1 1 d . . . . .
C15 C 0.07799(19) 0.26611(11) 0.12808(10) 0.0333(4) Uani 1 1 d . . . . .
H15 H 0.029961 0.226568 0.101390 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0165(2) 0.29010(13) 0.18559(11) 0.0374(5) Uani 1 1 d . . . . .
H16 H -0.075126 0.268792 0.197430 0.045 Uiso 1 1 calc R U . . .
C17 C 0.08697(19) 0.34473(11) 0.22606(9) 0.0316(4) Uani 1 1 d . . . . .
H17 H 0.044173 0.359253 0.266179 0.038 Uiso 1 1 calc R U . . .
C18 C 0.22028(18) 0.37949(10) 0.20957(8) 0.0230(3) Uani 1 1 d . . . . .
C19 C 0.66302(18) 0.55818(11) 0.22866(7) 0.0232(3) Uani 1 1 d . . . . .
H19 H 0.592374 0.513802 0.216102 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5845(2) 0.62199(13) 0.27067(9) 0.0365(4) Uani 1 1 d . . . . .
H20A H 0.548685 0.594303 0.309743 0.055 Uiso 1 1 calc R U . . .
H20B H 0.650826 0.667078 0.282759 0.055 Uiso 1 1 calc R U . . .
H20C H 0.503419 0.645590 0.246502 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7845(2) 0.51587(15) 0.26608(9) 0.0414(5) Uani 1 1 d . . . . .
H21A H 0.745887 0.490975 0.305723 0.062 Uiso 1 1 calc R U . . .
H21B H 0.827700 0.471863 0.239352 0.062 Uiso 1 1 calc R U . . .
H21C H 0.857724 0.557631 0.277169 0.062 Uiso 1 1 calc R U . . .
C22 C 0.72889(18) 0.56146(9) -0.01685(7) 0.0189(2) Uani 1 1 d . . . . .
H22 H 0.677516 0.506804 -0.011481 0.023 Uiso 1 1 calc R U . . .
C23 C 0.87098(18) 0.54410(11) -0.05155(8) 0.0256(3) Uani 1 1 d . . . . .
H23A H 0.851356 0.520438 -0.094325 0.038 Uiso 1 1 calc R U . . .
H23B H 0.924741 0.596605 -0.056285 0.038 Uiso 1 1 calc R U . . .
H23C H 0.927889 0.504130 -0.026262 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6335(2) 0.61909(12) -0.05752(8) 0.0296(3) Uani 1 1 d . . . . .
H24A H 0.619135 0.594175 -0.100295 0.044 Uiso 1 1 calc R U . . .
H24B H 0.540285 0.626122 -0.036165 0.044 Uiso 1 1 calc R U . . .
H24C H 0.680086 0.673908 -0.062157 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2748(2) 0.26887(10) 0.04521(9) 0.0281(3) Uani 1 1 d . . . . .
H25 H 0.368367 0.298572 0.038776 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3051(2) 0.17424(11) 0.04784(11) 0.0396(5) Uani 1 1 d . . . . .
H26A H 0.346790 0.156000 0.006700 0.059 Uiso 1 1 calc R U . . .
H26B H 0.372847 0.162418 0.082926 0.059 Uiso 1 1 calc R U . . .
H26C H 0.215105 0.143910 0.055557 0.059 Uiso 1 1 calc R U . . .
C27 C 0.1778(2) 0.28925(13) -0.01221(11) 0.0406(5) Uani 1 1 d . . . . .
H27A H 0.222709 0.268934 -0.052058 0.061 Uiso 1 1 calc R U . . .
H27B H 0.084391 0.261799 -0.006428 0.061 Uiso 1 1 calc R U . . .
H27C H 0.164018 0.350084 -0.014991 0.061 Uiso 1 1 calc R U . . .
C28 C 0.30164(19) 0.43443(11) 0.25672(8) 0.0274(3) Uani 1 1 d . . . . .
H28 H 0.352891 0.478638 0.231356 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4151(2) 0.38198(14) 0.29205(9) 0.0374(4) Uani 1 1 d . . . . .
H29A H 0.467572 0.417694 0.322519 0.056 Uiso 1 1 calc R U . . .
H29B H 0.367803 0.336404 0.315642 0.056 Uiso 1 1 calc R U . . .
H29C H 0.482528 0.358313 0.260577 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2058(3) 0.47846(16) 0.30638(11) 0.0481(5) Uani 1 1 d . . . . .
H30A H 0.265547 0.512702 0.335112 0.072 Uiso 1 1 calc R U . . .
H30B H 0.136588 0.514501 0.283975 0.072 Uiso 1 1 calc R U . . .
H30C H 0.154068 0.436362 0.331844 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 C4 1.778(2) . ?
FE1 C2 1.8004(18) . ?
FE1 C1 1.8036(16) . ?
FE1 C3 1.8069(16) . ?
FE1 P1 2.1613(4) . ?
C1 O1 1.1383(19) . ?
C2 O2 1.134(2) . ?
C3 O3 1.136(2) . ?
C4 O4 1.143(2) . ?
P1 N1 1.6742(12) . ?
P1 N2 1.6805(11) . ?
P1 CL1 2.1878(5) . ?
N1 C5 1.4099(17) . ?
N1 C7 1.4412(16) . ?
N2 C6 1.4068(18) . ?
N2 C13 1.4462(19) . ?
C5 C6 1.338(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.4046(19) . ?
C7 C8 1.4037(19) . ?
C8 C9 1.394(2) . ?
C8 C19 1.515(2) . ?
C9 C10 1.379(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3961(19) . ?
C11 H11 0.9500 . ?
C12 C22 1.5123(19) . ?
C13 C14 1.401(2) . ?
C13 C18 1.408(2) . ?
C14 C15 1.397(2) . ?
C14 C25 1.518(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(2) . ?
C17 H17 0.9500 . ?
C18 C28 1.514(3) . ?
C19 C20 1.525(2) . ?
C19 C21 1.527(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.530(2) . ?
C22 C24 1.530(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.527(3) . ?
C25 C26 1.536(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.531(3) . ?
C28 C29 1.532(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 FE1 C2 129.68(9) . . ?
C4 FE1 C1 86.78(9) . . ?
C2 FE1 C1 88.22(8) . . ?
C4 FE1 C3 88.57(9) . . ?
C2 FE1 C3 88.63(8) . . ?
C1 FE1 C3 170.78(7) . . ?
C4 FE1 P1 121.99(7) . . ?
C2 FE1 P1 108.32(6) . . ?
C1 FE1 P1 96.82(5) . . ?
C3 FE1 P1 92.40(5) . . ?
O1 C1 FE1 174.37(14) . . ?
O2 C2 FE1 179.22(19) . . ?
O3 C3 FE1 177.12(14) . . ?
O4 C4 FE1 176.9(2) . . ?
N1 P1 N2 91.25(6) . . ?
N1 P1 FE1 126.82(4) . . ?
N2 P1 FE1 125.63(4) . . ?
N1 P1 CL1 101.03(4) . . ?
N2 P1 CL1 101.21(4) . . ?
FE1 P1 CL1 106.313(19) . . ?
C5 N1 C7 121.44(11) . . ?
C5 N1 P1 110.86(9) . . ?
C7 N1 P1 126.64(9) . . ?
C6 N2 C13 123.43(11) . . ?
C6 N2 P1 110.69(9) . . ?
C13 N2 P1 125.69(9) . . ?
C6 C5 N1 112.11(12) . . ?
C6 C5 H5 123.9 . . ?
N1 C5 H5 123.9 . . ?
C5 C6 N2 112.11(12) . . ?
C5 C6 H6 123.9 . . ?
N2 C6 H6 123.9 . . ?
C12 C7 C8 121.81(12) . . ?
C12 C7 N1 120.07(12) . . ?
C8 C7 N1 118.08(12) . . ?
C9 C8 C7 118.00(13) . . ?
C9 C8 C19 119.33(13) . . ?
C7 C8 C19 122.64(12) . . ?
C10 C9 C8 121.11(14) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.09(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.40(14) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 117.56(12) . . ?
C11 C12 C22 119.60(12) . . ?
C7 C12 C22 122.84(12) . . ?
C14 C13 C18 122.22(15) . . ?
C14 C13 N2 119.60(14) . . ?
C18 C13 N2 118.18(13) . . ?
C15 C14 C13 117.82(17) . . ?
C15 C14 C25 118.76(15) . . ?
C13 C14 C25 123.40(14) . . ?
C16 C15 C14 120.93(17) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.40(16) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 121.60(18) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 116.86(16) . . ?
C17 C18 C28 120.94(15) . . ?
C13 C18 C28 122.12(14) . . ?
C8 C19 C20 112.25(14) . . ?
C8 C19 C21 109.97(14) . . ?
C20 C19 C21 111.07(15) . . ?
C8 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 C23 111.58(13) . . ?
C12 C22 C24 110.84(13) . . ?
C23 C22 C24 110.55(13) . . ?
C12 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 C27 111.65(16) . . ?
C14 C25 C26 110.73(15) . . ?
C27 C25 C26 110.19(15) . . ?
C14 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C28 C30 114.04(16) . . ?
C18 C28 C29 109.66(15) . . ?
C30 C28 C29 109.29(16) . . ?
C18 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C5 15.28(10) . . . . ?
FE1 P1 N1 C5 153.38(8) . . . . ?
CL1 P1 N1 C5 -86.39(9) . . . . ?
N2 P1 N1 C7 -152.97(11) . . . . ?
FE1 P1 N1 C7 -14.88(14) . . . . ?
CL1 P1 N1 C7 105.35(11) . . . . ?
N1 P1 N2 C6 -15.78(10) . . . . ?
FE1 P1 N2 C6 -154.65(8) . . . . ?
CL1 P1 N2 C6 85.73(9) . . . . ?
N1 P1 N2 C13 169.02(12) . . . . ?
FE1 P1 N2 C13 30.15(14) . . . . ?
CL1 P1 N2 C13 -89.47(12) . . . . ?
C7 N1 C5 C6 157.99(13) . . . . ?
P1 N1 C5 C6 -10.98(15) . . . . ?
N1 C5 C6 N2 -0.90(18) . . . . ?
C13 N2 C6 C5 -172.33(13) . . . . ?
P1 N2 C6 C5 12.34(15) . . . . ?
C5 N1 C7 C12 104.00(15) . . . . ?
P1 N1 C7 C12 -88.88(15) . . . . ?
C5 N1 C7 C8 -74.08(17) . . . . ?
P1 N1 C7 C8 93.04(14) . . . . ?
C12 C7 C8 C9 1.0(2) . . . . ?
N1 C7 C8 C9 179.00(13) . . . . ?
C12 C7 C8 C19 -176.96(13) . . . . ?
N1 C7 C8 C19 1.1(2) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C19 C8 C9 C10 178.41(15) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C10 C11 C12 C7 0.7(2) . . . . ?
C10 C11 C12 C22 -178.38(15) . . . . ?
C8 C7 C12 C11 -1.52(19) . . . . ?
N1 C7 C12 C11 -179.52(12) . . . . ?
C8 C7 C12 C22 177.57(13) . . . . ?
N1 C7 C12 C22 -0.4(2) . . . . ?
C6 N2 C13 C14 -80.84(18) . . . . ?
P1 N2 C13 C14 93.78(15) . . . . ?
C6 N2 C13 C18 98.86(17) . . . . ?
P1 N2 C13 C18 -86.52(16) . . . . ?
C18 C13 C14 C15 3.8(2) . . . . ?
N2 C13 C14 C15 -176.51(13) . . . . ?
C18 C13 C14 C25 -174.92(14) . . . . ?
N2 C13 C14 C25 4.8(2) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C25 C14 C15 C16 178.54(16) . . . . ?
C14 C15 C16 C17 -2.6(3) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C16 C17 C18 C13 1.5(2) . . . . ?
C16 C17 C18 C28 -175.40(15) . . . . ?
C14 C13 C18 C17 -4.4(2) . . . . ?
N2 C13 C18 C17 175.92(13) . . . . ?
C14 C13 C18 C28 172.46(14) . . . . ?
N2 C13 C18 C28 -7.2(2) . . . . ?
C9 C8 C19 C20 54.6(2) . . . . ?
C7 C8 C19 C20 -127.50(16) . . . . ?
C9 C8 C19 C21 -69.6(2) . . . . ?
C7 C8 C19 C21 108.31(17) . . . . ?
C11 C12 C22 C23 52.54(17) . . . . ?
C7 C12 C22 C23 -126.53(14) . . . . ?
C11 C12 C22 C24 -71.13(17) . . . . ?
C7 C12 C22 C24 109.80(15) . . . . ?
C15 C14 C25 C27 61.47(19) . . . . ?
C13 C14 C25 C27 -119.80(17) . . . . ?
C15 C14 C25 C26 -61.7(2) . . . . ?
C13 C14 C25 C26 117.02(17) . . . . ?
C17 C18 C28 C30 -25.5(2) . . . . ?
C13 C18 C28 C30 157.77(17) . . . . ?
C17 C18 C28 C29 97.43(18) . . . . ?
C13 C18 C28 C29 -79.30(18) . . . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.047


# start Validation Reply Form
_vrf_PLAT230_gud589              
;
PROBLEM: Hirshfeld Test Diff for    Cl1      --P1       .        7.5 s.u.  
RESPONSE: due to long P-Cl distance of 2.1878(5) A (between covalent bond
and close ion pair)
;
####################################################################### 
# 
# 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_gud582
_database_code_depnum_ccdc_archive 'CCDC 2394834'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 F Fe N2 O4 P'
_chemical_formula_sum            'C30 H36 F Fe N2 O4 P'
_chemical_formula_weight         594.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3489(2)
_cell_length_b                   15.7776(4)
_cell_length_c                   20.7100(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.160(1)
_cell_angle_gamma                90
_cell_volume                     3046.74(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    5169
_cell_measurement_theta_min      1.624
_cell_measurement_theta_max      26.412

_exptl_crystal_description       prism
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.179
_exptl_absorpt_coefficient_mu    0.589
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28961
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.624
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6229
_reflns_number_gt                5169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+2.1874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6229
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
FE1 Fe 0.18015(3) 0.14869(2) 0.09742(2) 0.01947(9) Uani 1 1 d . . . . .
C1 C 0.0401(2) 0.07061(12) 0.08409(10) 0.0240(4) Uani 1 1 d . . . . .
O1 O -0.04038(15) 0.01737(9) 0.07568(8) 0.0336(4) Uani 1 1 d . . . . .
C2 C 0.3391(2) 0.21297(13) 0.11000(10) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.44324(14) 0.24969(10) 0.11675(8) 0.0359(4) Uani 1 1 d . . . . .
C3 C 0.2325(2) 0.12785(13) 0.01727(11) 0.0257(4) Uani 1 1 d . . . . .
O3 O 0.26743(16) 0.11597(11) -0.03345(8) 0.0376(4) Uani 1 1 d . . . . .
C4 C 0.2316(2) 0.09432(15) 0.17071(12) 0.0384(5) Uani 1 1 d . . . . .
O4 O 0.2661(2) 0.05653(14) 0.21628(10) 0.0670(6) Uani 1 1 d . . . . .
P1 P 0.03828(5) 0.25754(3) 0.09311(2) 0.01521(11) Uani 1 1 d . . . . .
F1 F 0.03295(11) 0.29315(7) 0.01997(5) 0.0218(2) Uani 1 1 d . . . . .
N1 N -0.13619(15) 0.25802(9) 0.10656(7) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.06519(15) 0.34745(9) 0.13511(7) 0.0174(3) Uani 1 1 d . . . . .
C5 C -0.17788(19) 0.33678(12) 0.13151(9) 0.0203(4) Uani 1 1 d . . . . .
H5 H -0.274565 0.352410 0.136561 0.024 Uiso 1 1 calc R U . . .
C6 C -0.06582(19) 0.38655(12) 0.14712(9) 0.0212(4) Uani 1 1 d . . . . .
H6 H -0.073229 0.442034 0.164378 0.025 Uiso 1 1 calc R U . . .
C7 C -0.22961(17) 0.18564(11) 0.10512(9) 0.0155(4) Uani 1 1 d . . . . .
C8 C -0.29706(18) 0.15917(11) 0.04601(9) 0.0160(4) Uani 1 1 d . . . . .
C9 C -0.38578(19) 0.08822(12) 0.04646(9) 0.0204(4) Uani 1 1 d . . . . .
H9 H -0.431013 0.068060 0.006856 0.024 Uiso 1 1 calc R U . . .
C10 C -0.4091(2) 0.04674(12) 0.10338(10) 0.0232(4) Uani 1 1 d . . . . .
H10 H -0.470124 -0.001442 0.102725 0.028 Uiso 1 1 calc R U . . .
C11 C -0.3440(2) 0.07508(12) 0.16116(9) 0.0231(4) Uani 1 1 d . . . . .
H11 H -0.362063 0.046642 0.200179 0.028 Uiso 1 1 calc R U . . .
C12 C -0.25241(19) 0.14450(12) 0.16340(9) 0.0191(4) Uani 1 1 d . . . . .
C13 C 0.20292(19) 0.38183(12) 0.15726(9) 0.0201(4) Uani 1 1 d . . . . .
C14 C 0.2734(2) 0.43578(12) 0.11658(10) 0.0241(4) Uani 1 1 d . . . . .
C15 C 0.4093(2) 0.46524(13) 0.13846(11) 0.0312(5) Uani 1 1 d . . . . .
H15 H 0.460139 0.501704 0.111671 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4705(2) 0.44214(14) 0.19824(12) 0.0334(5) Uani 1 1 d . . . . .
H16 H 0.563445 0.462223 0.212135 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3982(2) 0.39025(14) 0.23806(11) 0.0299(5) Uani 1 1 d . . . . .
H17 H 0.441757 0.375576 0.279421 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2622(2) 0.35863(12) 0.21906(10) 0.0238(4) Uani 1 1 d . . . . .
C19 C -0.27764(19) 0.20432(12) -0.01739(9) 0.0203(4) Uani 1 1 d . . . . .
H19 H -0.220270 0.256794 -0.007381 0.024 Uiso 1 1 calc R U . . .
C20 C -0.1937(3) 0.14924(16) -0.06175(11) 0.0373(5) Uani 1 1 d . . . . .
H20A H -0.182338 0.179471 -0.102394 0.056 Uiso 1 1 calc R U . . .
H20B H -0.099044 0.136616 -0.040515 0.056 Uiso 1 1 calc R U . . .
H20C H -0.245854 0.096189 -0.070890 0.056 Uiso 1 1 calc R U . . .
C21 C -0.4210(2) 0.23111(15) -0.05109(11) 0.0309(5) Uani 1 1 d . . . . .
H21A H -0.404329 0.260001 -0.091766 0.046 Uiso 1 1 calc R U . . .
H21B H -0.480643 0.180868 -0.060262 0.046 Uiso 1 1 calc R U . . .
H21C H -0.470037 0.269695 -0.022915 0.046 Uiso 1 1 calc R U . . .
C22 C -0.1836(2) 0.17340(14) 0.22816(9) 0.0273(4) Uani 1 1 d . . . . .
H22 H -0.113693 0.219407 0.219880 0.033 Uiso 1 1 calc R U . . .
C23 C -0.1016(3) 0.10204(17) 0.26410(11) 0.0421(6) Uani 1 1 d . . . . .
H23A H -0.058876 0.123319 0.305592 0.063 Uiso 1 1 calc R U . . .
H23B H -0.167525 0.055485 0.271905 0.063 Uiso 1 1 calc R U . . .
H23C H -0.025555 0.081476 0.237908 0.063 Uiso 1 1 calc R U . . .
C24 C -0.2967(3) 0.21036(19) 0.26948(12) 0.0486(7) Uani 1 1 d . . . . .
H24A H -0.251058 0.228818 0.311210 0.073 Uiso 1 1 calc R U . . .
H24B H -0.342871 0.258968 0.247090 0.073 Uiso 1 1 calc R U . . .
H24C H -0.368988 0.167053 0.276723 0.073 Uiso 1 1 calc R U . . .
C25 C 0.2096(2) 0.46289(13) 0.05050(11) 0.0288(5) Uani 1 1 d . . . . .
H25 H 0.108929 0.441144 0.045308 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2039(3) 0.55995(15) 0.04446(15) 0.0503(7) Uani 1 1 d . . . . .
H26A H 0.162197 0.575532 0.001308 0.075 Uiso 1 1 calc R U . . .
H26B H 0.144668 0.583151 0.077384 0.075 Uiso 1 1 calc R U . . .
H26C H 0.301204 0.583051 0.050821 0.075 Uiso 1 1 calc R U . . .
C27 C 0.2917(3) 0.42498(17) -0.00352(12) 0.0425(6) Uani 1 1 d . . . . .
H27A H 0.247883 0.443662 -0.045544 0.064 Uiso 1 1 calc R U . . .
H27B H 0.391752 0.443914 0.001304 0.064 Uiso 1 1 calc R U . . .
H27C H 0.288298 0.362991 -0.001057 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1830(2) 0.30283(15) 0.26397(10) 0.0311(5) Uani 1 1 d . . . . .
H28 H 0.117505 0.265330 0.236420 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0900(3) 0.35617(19) 0.30590(12) 0.0502(7) Uani 1 1 d . . . . .
H29A H 0.039634 0.318944 0.334602 0.075 Uiso 1 1 calc R U . . .
H29B H 0.150782 0.395790 0.331950 0.075 Uiso 1 1 calc R U . . .
H29C H 0.019789 0.388029 0.278083 0.075 Uiso 1 1 calc R U . . .
C30 C 0.2809(3) 0.24572(18) 0.30699(13) 0.0477(6) Uani 1 1 d . . . . .
H30A H 0.222837 0.211494 0.334689 0.072 Uiso 1 1 calc R U . . .
H30B H 0.334824 0.208265 0.279850 0.072 Uiso 1 1 calc R U . . .
H30C H 0.347904 0.280681 0.334064 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 C4 1.779(2) . ?
FE1 C3 1.795(2) . ?
FE1 C2 1.802(2) . ?
FE1 C1 1.804(2) . ?
FE1 P1 2.1679(5) . ?
C1 O1 1.133(2) . ?
C2 O2 1.133(2) . ?
C3 O3 1.138(3) . ?
C4 O4 1.143(3) . ?
P1 F1 1.6129(11) . ?
P1 N2 1.6734(15) . ?
P1 N1 1.6745(14) . ?
N1 C5 1.411(2) . ?
N1 C7 1.437(2) . ?
N2 C6 1.410(2) . ?
N2 C13 1.441(2) . ?
C5 C6 1.330(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(2) . ?
C7 C12 1.400(3) . ?
C8 C9 1.394(2) . ?
C8 C19 1.516(2) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C22 1.515(3) . ?
C13 C14 1.396(3) . ?
C13 C18 1.406(3) . ?
C14 C15 1.397(3) . ?
C14 C25 1.514(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C28 1.513(3) . ?
C19 C20 1.523(3) . ?
C19 C21 1.525(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.524(3) . ?
C22 C23 1.526(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.524(3) . ?
C25 C26 1.537(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.525(3) . ?
C28 C29 1.526(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 FE1 C3 128.75(10) . . ?
C4 FE1 C2 88.80(10) . . ?
C3 FE1 C2 87.68(9) . . ?
C4 FE1 C1 87.10(10) . . ?
C3 FE1 C1 88.67(9) . . ?
C2 FE1 C1 171.03(8) . . ?
C4 FE1 P1 122.94(8) . . ?
C3 FE1 P1 108.31(7) . . ?
C2 FE1 P1 93.20(6) . . ?
C1 FE1 P1 95.73(6) . . ?
O1 C1 FE1 175.15(17) . . ?
O2 C2 FE1 176.20(17) . . ?
O3 C3 FE1 178.65(18) . . ?
O4 C4 FE1 177.1(2) . . ?
F1 P1 N2 100.73(7) . . ?
F1 P1 N1 100.98(7) . . ?
N2 P1 N1 91.22(7) . . ?
F1 P1 FE1 106.96(4) . . ?
N2 P1 FE1 125.57(6) . . ?
N1 P1 FE1 126.67(6) . . ?
C5 N1 C7 121.59(14) . . ?
C5 N1 P1 111.29(12) . . ?
C7 N1 P1 126.22(12) . . ?
C6 N2 C13 123.15(15) . . ?
C6 N2 P1 111.28(12) . . ?
C13 N2 P1 125.57(12) . . ?
C6 C5 N1 112.03(16) . . ?
C6 C5 H5 124.0 . . ?
N1 C5 H5 124.0 . . ?
C5 C6 N2 112.20(16) . . ?
C5 C6 H6 123.9 . . ?
N2 C6 H6 123.9 . . ?
C8 C7 C12 121.91(16) . . ?
C8 C7 N1 119.34(15) . . ?
C12 C7 N1 118.74(15) . . ?
C9 C8 C7 117.68(16) . . ?
C9 C8 C19 119.46(16) . . ?
C7 C8 C19 122.86(16) . . ?
C10 C9 C8 121.19(17) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.08(17) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 121.17(18) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 117.95(17) . . ?
C11 C12 C22 119.21(17) . . ?
C7 C12 C22 122.83(16) . . ?
C14 C13 C18 122.39(17) . . ?
C14 C13 N2 119.18(17) . . ?
C18 C13 N2 118.43(17) . . ?
C13 C14 C15 117.73(19) . . ?
C13 C14 C25 123.02(17) . . ?
C15 C14 C25 119.25(19) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.54(19) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 117.05(19) . . ?
C17 C18 C28 120.76(19) . . ?
C13 C18 C28 122.19(17) . . ?
C8 C19 C20 110.71(16) . . ?
C8 C19 C21 111.73(15) . . ?
C20 C19 C21 110.85(17) . . ?
C8 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 C24 110.19(18) . . ?
C12 C22 C23 112.09(18) . . ?
C24 C22 C23 110.7(2) . . ?
C12 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 C27 111.46(18) . . ?
C14 C25 C26 111.35(19) . . ?
C27 C25 C26 110.3(2) . . ?
C14 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C28 C30 113.78(19) . . ?
C18 C28 C29 110.7(2) . . ?
C30 C28 C29 109.6(2) . . ?
C18 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 P1 N1 C5 -88.59(13) . . . . ?
N2 P1 N1 C5 12.58(13) . . . . ?
FE1 P1 N1 C5 150.41(10) . . . . ?
F1 P1 N1 C7 102.21(15) . . . . ?
N2 P1 N1 C7 -156.61(15) . . . . ?
FE1 P1 N1 C7 -18.78(18) . . . . ?
F1 P1 N2 C6 88.61(13) . . . . ?
N1 P1 N2 C6 -12.81(14) . . . . ?
FE1 P1 N2 C6 -151.36(11) . . . . ?
F1 P1 N2 C13 -91.83(16) . . . . ?
N1 P1 N2 C13 166.75(16) . . . . ?
FE1 P1 N2 C13 28.20(18) . . . . ?
C7 N1 C5 C6 160.56(17) . . . . ?
P1 N1 C5 C6 -9.2(2) . . . . ?
N1 C5 C6 N2 -0.4(2) . . . . ?
C13 N2 C6 C5 -169.68(17) . . . . ?
P1 N2 C6 C5 9.9(2) . . . . ?
C5 N1 C7 C8 106.2(2) . . . . ?
P1 N1 C7 C8 -85.61(19) . . . . ?
C5 N1 C7 C12 -72.6(2) . . . . ?
P1 N1 C7 C12 95.53(19) . . . . ?
C12 C7 C8 C9 -1.8(3) . . . . ?
N1 C7 C8 C9 179.39(15) . . . . ?
C12 C7 C8 C19 178.06(16) . . . . ?
N1 C7 C8 C19 -0.8(2) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C19 C8 C9 C10 -178.31(17) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C7 0.8(3) . . . . ?
C10 C11 C12 C22 179.87(18) . . . . ?
C8 C7 C12 C11 0.6(3) . . . . ?
N1 C7 C12 C11 179.46(16) . . . . ?
C8 C7 C12 C22 -178.37(17) . . . . ?
N1 C7 C12 C22 0.5(3) . . . . ?
C6 N2 C13 C14 -92.1(2) . . . . ?
P1 N2 C13 C14 88.3(2) . . . . ?
C6 N2 C13 C18 88.7(2) . . . . ?
P1 N2 C13 C18 -90.8(2) . . . . ?
C18 C13 C14 C15 1.7(3) . . . . ?
N2 C13 C14 C15 -177.44(17) . . . . ?
C18 C13 C14 C25 -178.62(18) . . . . ?
N2 C13 C14 C25 2.3(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C25 C14 C15 C16 179.82(19) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C16 C17 C18 C28 -178.89(19) . . . . ?
C14 C13 C18 C17 -1.6(3) . . . . ?
N2 C13 C18 C17 177.50(16) . . . . ?
C14 C13 C18 C28 177.62(18) . . . . ?
N2 C13 C18 C28 -3.3(3) . . . . ?
C9 C8 C19 C20 -68.7(2) . . . . ?
C7 C8 C19 C20 111.4(2) . . . . ?
C9 C8 C19 C21 55.3(2) . . . . ?
C7 C8 C19 C21 -124.50(19) . . . . ?
C11 C12 C22 C24 -68.6(2) . . . . ?
C7 C12 C22 C24 110.4(2) . . . . ?
C11 C12 C22 C23 55.1(2) . . . . ?
C7 C12 C22 C23 -125.9(2) . . . . ?
C13 C14 C25 C27 -111.8(2) . . . . ?
C15 C14 C25 C27 67.9(2) . . . . ?
C13 C14 C25 C26 124.6(2) . . . . ?
C15 C14 C25 C26 -55.7(3) . . . . ?
C17 C18 C28 C30 -33.5(3) . . . . ?
C13 C18 C28 C30 147.2(2) . . . . ?
C17 C18 C28 C29 90.5(2) . . . . ?
C13 C18 C28 C29 -88.7(2) . . . . ?

_refine_diff_density_max         1.299
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.053


# start Validation Reply Form
_vrf_PLAT094_gud582              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.49 Report
RESPONSE: might be caused by some minor contamination during the synthesis
;
