# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2011202'
loop_
_audit_author_name
_audit_author_address
'Su Qianqian'
;College of Chemistry and Environmental Engineering, Yangtze University, Jingzhou 
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H68 Fe N20 O4 P2'
_chemical_formula_weight         1443.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_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                   14.0404(4)
_cell_length_b                   14.6915(4)
_cell_length_c                   19.3746(6)
_cell_angle_alpha                110.013(2)
_cell_angle_beta                 103.982(2)
_cell_angle_gamma                95.7680(10)
_cell_volume                     3569.59(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      74.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.651
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32276
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.268
_diffrn_reflns_theta_max         75.010
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             14328
_reflns_number_gt                8867
_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 Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0060(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14328
_refine_ls_number_parameters     937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1127
_refine_ls_wR_factor_ref         0.3434
_refine_ls_wR_factor_gt          0.3116
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.201
_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 0.75481(6) 0.52565(6) 0.72065(5) 0.0587(3) Uani 1 1 d . . . . .
N1 N 0.8780(3) 0.4627(3) 0.6619(3) 0.0551(10) Uani 1 1 d . . . . .
N2 N 0.9569(3) 0.4210(3) 0.6800(3) 0.0615(11) Uani 1 1 d . . . . .
N3 N 0.9997(3) 0.4024(3) 0.6243(3) 0.0679(12) Uani 1 1 d . . . . .
N4 N 0.9497(3) 0.4297(3) 0.5684(3) 0.0633(11) Uani 1 1 d . . . . .
N5 N 0.7318(3) 0.5368(3) 0.5928(2) 0.0521(9) Uani 1 1 d . . . . .
N6 N 0.6068(3) 0.5902(3) 0.6736(3) 0.0558(10) Uani 1 1 d . . . . .
N7 N 0.5241(5) 0.6137(4) 0.8412(4) 0.0893(18) Uani 1 1 d . . . . .
N8 N 0.5792(7) 0.5922(5) 0.8979(4) 0.107(2) Uani 1 1 d . . . . .
N9 N 0.6596(6) 0.5651(4) 0.8800(3) 0.094(2) Uani 1 1 d . . . . .
N10 N 0.6588(4) 0.5658(4) 0.8106(3) 0.0717(13) Uani 1 1 d . . . . .
N11 N 0.6400(3) 0.3729(4) 0.6500(3) 0.0645(12) Uani 1 1 d . . . . .
N12 N 0.5604(4) 0.3395(5) 0.5869(3) 0.0802(16) Uani 1 1 d . . . . .
N13 N 0.5250(4) 0.2465(6) 0.5728(3) 0.0896(18) Uani 1 1 d . . . . .
N14 N 0.5813(3) 0.2174(4) 0.6271(3) 0.0742(13) Uani 1 1 d . . . . .
N15 N 0.7920(3) 0.3967(3) 0.7738(2) 0.0541(9) Uani 1 1 d . . . . .
N16 N 0.9051(3) 0.5750(3) 0.8348(2) 0.0569(10) Uani 1 1 d . . . . .
N17 N 0.9583(5) 0.8226(4) 0.8364(4) 0.0911(17) Uani 1 1 d . . . . .
N18 N 0.8937(6) 0.8478(4) 0.7874(5) 0.099(2) Uani 1 1 d . . . . .
N19 N 0.8174(5) 0.7731(5) 0.7427(4) 0.0893(17) Uani 1 1 d . . . . .
N20 N 0.8332(4) 0.6947(4) 0.7630(3) 0.0664(11) Uani 1 1 d . . . . .
C1 C 0.8753(4) 0.4657(4) 0.5930(3) 0.0549(11) Uani 1 1 d . . . . .
C2 C 0.7997(3) 0.5088(4) 0.5551(3) 0.0522(10) Uani 1 1 d . . . . .
C3 C 0.7967(4) 0.5201(4) 0.4863(3) 0.0600(12) Uani 1 1 d . . . . .
H3 H 0.846599 0.501449 0.461741 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7201(4) 0.5588(4) 0.4544(3) 0.0642(13) Uani 1 1 d . . . . .
H4 H 0.715914 0.566684 0.407127 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6494(4) 0.5859(4) 0.4926(3) 0.0607(12) Uani 1 1 d . . . . .
H5 H 0.595379 0.611685 0.471238 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6581(4) 0.5751(4) 0.5621(3) 0.0552(11) Uani 1 1 d . . . . .
C7 C 0.5871(4) 0.6039(4) 0.6071(3) 0.0537(11) Uani 1 1 d . . . . .
C8 C 0.5042(4) 0.6440(4) 0.5828(3) 0.0624(13) Uani 1 1 d . . . . .
H8 H 0.492791 0.656332 0.536799 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4400(4) 0.6648(5) 0.6274(4) 0.0702(15) Uani 1 1 d . . . . .
H9 H 0.382562 0.690266 0.611737 0.084 Uiso 1 1 calc R U . . .
C10 C 0.4599(4) 0.6485(4) 0.6948(4) 0.0702(15) Uani 1 1 d . . . . .
H10 H 0.415894 0.661919 0.725712 0.084 Uiso 1 1 calc R U . . .
C11 C 0.5434(4) 0.6130(4) 0.7170(3) 0.0598(12) Uani 1 1 d . . . . .
C12 C 0.5740(5) 0.5969(4) 0.7889(4) 0.0670(14) Uani 1 1 d . . . . .
C13 C 0.6494(4) 0.2972(4) 0.6741(3) 0.0602(12) Uani 1 1 d . . . . .
C14 C 0.7300(4) 0.3078(4) 0.7416(3) 0.0544(11) Uani 1 1 d . . . . .
C15 C 0.7430(4) 0.2321(4) 0.7695(3) 0.0638(13) Uani 1 1 d . . . . .
H15 H 0.697245 0.170291 0.745934 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8243(4) 0.2502(5) 0.8321(3) 0.0657(14) Uani 1 1 d . . . . .
H16 H 0.835518 0.200748 0.852725 0.079 Uiso 1 1 calc R U . . .
C17 C 0.8894(4) 0.3408(4) 0.8649(3) 0.0637(13) Uani 1 1 d . . . . .
H17 H 0.945972 0.353819 0.907889 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8721(4) 0.4123(4) 0.8350(3) 0.0588(12) Uani 1 1 d . . . . .
C19 C 0.9378(4) 0.5119(4) 0.8655(3) 0.0583(12) Uani 1 1 d . . . . .
C20 C 1.0295(4) 0.5371(6) 0.9225(4) 0.0763(17) Uani 1 1 d . . . . .
H20 H 1.051314 0.491160 0.944241 0.092 Uiso 1 1 calc R U . . .
C21 C 1.0879(5) 0.6300(6) 0.9466(4) 0.089(2) Uani 1 1 d . . . . .
H21 H 1.151242 0.648098 0.984385 0.106 Uiso 1 1 calc R U . . .
C22 C 1.0539(5) 0.6956(6) 0.9156(4) 0.0802(19) Uani 1 1 d . . . . .
H22 H 1.092398 0.760446 0.932872 0.096 Uiso 1 1 calc R U . . .
C23 C 0.9617(4) 0.6662(4) 0.8582(3) 0.0647(13) Uani 1 1 d . . . . .
C24 C 0.9196(5) 0.7287(4) 0.8205(4) 0.0693(15) Uani 1 1 d . . . . .
P1 P 0.21026(9) 0.11444(10) 0.61113(8) 0.0545(3) Uani 1 1 d . . . . .
C25 C 0.1732(4) 0.1600(4) 0.5365(3) 0.0563(11) Uani 1 1 d . . . . .
C26 C 0.0904(4) 0.2055(4) 0.5289(3) 0.0591(12) Uani 1 1 d . . . . .
H26 H 0.051202 0.211939 0.563376 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0662(4) 0.2412(4) 0.4700(3) 0.0659(14) Uani 1 1 d . . . . .
H27 H 0.010920 0.273285 0.465140 0.079 Uiso 1 1 calc R U . . .
C28 C 0.1208(5) 0.2306(4) 0.4192(4) 0.0687(14) Uani 1 1 d . . . . .
H28 H 0.101881 0.253015 0.378270 0.082 Uiso 1 1 calc R U . . .
C29 C 0.2042(5) 0.1869(5) 0.4273(4) 0.0712(15) Uani 1 1 d . . . . .
H29 H 0.243448 0.181420 0.392929 0.085 Uiso 1 1 calc R U . . .
C30 C 0.2296(4) 0.1519(5) 0.4852(4) 0.0687(14) Uani 1 1 d . . . . .
H30 H 0.286292 0.121712 0.490290 0.082 Uiso 1 1 calc R U . . .
C31 C 0.2358(4) -0.0049(4) 0.5674(3) 0.0568(11) Uani 1 1 d . . . . .
C32 C 0.1640(4) -0.0748(4) 0.5016(3) 0.0626(13) Uani 1 1 d . . . . .
H32 H 0.102836 -0.057734 0.481261 0.075 Uiso 1 1 calc R U . . .
C33 C 0.1810(4) -0.1683(4) 0.4657(4) 0.0675(14) Uani 1 1 d . . . . .
H33 H 0.131454 -0.215777 0.421926 0.081 Uiso 1 1 calc R U . . .
C34 C 0.2726(4) -0.1918(4) 0.4950(4) 0.0653(13) Uani 1 1 d . . . . .
H34 H 0.285407 -0.255452 0.470648 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3435(4) -0.1240(4) 0.5582(4) 0.0649(14) Uani 1 1 d . . . . .
H35 H 0.405282 -0.140990 0.577220 0.078 Uiso 1 1 calc R U . . .
C36 C 0.3265(4) -0.0298(4) 0.5954(3) 0.0595(12) Uani 1 1 d . . . . .
H36 H 0.376324 0.016772 0.639487 0.071 Uiso 1 1 calc R U . . .
C37 C 0.3168(4) 0.1964(4) 0.6859(3) 0.0561(11) Uani 1 1 d . . . . .
C38 C 0.3425(5) 0.1877(5) 0.7578(4) 0.0772(17) Uani 1 1 d . . . . .
H38 H 0.304804 0.136260 0.765183 0.093 Uiso 1 1 calc R U . . .
C39 C 0.4209(5) 0.2521(6) 0.8172(4) 0.089(2) Uani 1 1 d . . . . .
H39 H 0.438355 0.244514 0.865158 0.106 Uiso 1 1 calc R U . . .
C40 C 0.4754(5) 0.3291(5) 0.8072(5) 0.0843(19) Uani 1 1 d . . . . .
H40 H 0.528999 0.375070 0.848681 0.101 Uiso 1 1 calc R U . . .
C41 C 0.4509(4) 0.3380(4) 0.7370(4) 0.0735(16) Uani 1 1 d . . . . .
H41 H 0.488674 0.389807 0.730098 0.088 Uiso 1 1 calc R U . . .
C42 C 0.3716(4) 0.2723(4) 0.6760(4) 0.0634(13) Uani 1 1 d . . . . .
H42 H 0.355203 0.279532 0.627842 0.076 Uiso 1 1 calc R U . . .
C43 C 0.1147(4) 0.1063(4) 0.6556(3) 0.0592(12) Uani 1 1 d . . . . .
C44 C 0.0875(4) 0.1940(4) 0.6952(4) 0.0666(14) Uani 1 1 d . . . . .
H44 H 0.120405 0.255448 0.697986 0.080 Uiso 1 1 calc R U . . .
C45 C 0.0124(5) 0.1917(5) 0.7305(4) 0.0783(17) Uani 1 1 d . . . . .
H45 H -0.009169 0.250554 0.754510 0.094 Uiso 1 1 calc R U . . .
C46 C -0.0306(5) 0.1015(5) 0.7302(4) 0.0832(19) Uani 1 1 d . . . . .
H46 H -0.081076 0.099440 0.754925 0.100 Uiso 1 1 calc R U . . .
C47 C -0.0008(5) 0.0157(5) 0.6943(4) 0.0768(16) Uani 1 1 d . . . . .
H47 H -0.029237 -0.044814 0.695833 0.092 Uiso 1 1 calc R U . . .
C48 C 0.0701(4) 0.0173(4) 0.6563(3) 0.0641(13) Uani 1 1 d . . . . .
H48 H 0.088779 -0.042541 0.630265 0.077 Uiso 1 1 calc R U . . .
P2 P 0.33554(10) -0.11954(10) 0.85655(8) 0.0564(3) Uani 1 1 d . . . . .
C49 C 0.4531(4) -0.1003(4) 0.8382(3) 0.0589(12) Uani 1 1 d . . . . .
C50 C 0.4640(4) -0.0460(5) 0.7928(3) 0.0691(14) Uani 1 1 d . . . . .
H50 H 0.413079 -0.012067 0.778824 0.083 Uiso 1 1 calc R U . . .
C51 C 0.5485(5) -0.0412(5) 0.7680(4) 0.0799(18) Uani 1 1 d . . . . .
H51 H 0.554516 -0.006223 0.735656 0.096 Uiso 1 1 calc R U . . .
C52 C 0.6250(5) -0.0886(6) 0.7913(4) 0.086(2) Uani 1 1 d . . . . .
H52 H 0.683015 -0.085676 0.774473 0.103 Uiso 1 1 calc R U . . .
C53 C 0.6162(4) -0.1390(5) 0.8381(4) 0.0770(17) Uani 1 1 d . . . . .
H53 H 0.669112 -0.169184 0.854821 0.092 Uiso 1 1 calc R U . . .
C54 C 0.5302(4) -0.1460(4) 0.8612(3) 0.0657(14) Uani 1 1 d . . . . .
H54 H 0.523977 -0.182226 0.892713 0.079 Uiso 1 1 calc R U . . .
C55 C 0.3451(4) -0.1688(4) 0.9303(3) 0.0582(12) Uani 1 1 d . . . . .
C56 C 0.3680(4) -0.2626(4) 0.9180(4) 0.0675(14) Uani 1 1 d . . . . .
H56 H 0.379476 -0.299890 0.871049 0.081 Uiso 1 1 calc R U . . .
C57 C 0.3737(4) -0.3001(5) 0.9739(4) 0.0777(17) Uani 1 1 d . . . . .
H57 H 0.392345 -0.362371 0.966550 0.093 Uiso 1 1 calc R U . . .
C58 C 0.3524(5) -0.2479(6) 1.0421(4) 0.0808(18) Uani 1 1 d . . . . .
H58 H 0.353306 -0.276101 1.079609 0.097 Uiso 1 1 calc R U . . .
C59 C 0.3302(5) -0.1553(5) 1.0543(4) 0.0765(17) Uani 1 1 d . . . . .
H59 H 0.316746 -0.119054 1.100700 0.092 Uiso 1 1 calc R U . . .
C60 C 0.3274(4) -0.1153(5) 0.9993(3) 0.0662(14) Uani 1 1 d . . . . .
H60 H 0.313399 -0.051025 1.008365 0.079 Uiso 1 1 calc R U . . .
C61 C 0.2930(4) -0.0059(4) 0.8851(3) 0.0592(12) Uani 1 1 d . . . . .
C62 C 0.3628(4) 0.0835(4) 0.9307(3) 0.0674(14) Uani 1 1 d . . . . .
H62 H 0.432707 0.084422 0.941912 0.081 Uiso 1 1 calc R U . . .
C63 C 0.3283(5) 0.1699(5) 0.9590(4) 0.0787(17) Uani 1 1 d . . . . .
H63 H 0.375022 0.230271 0.989531 0.094 Uiso 1 1 calc R U . . .
C64 C 0.2255(6) 0.1693(5) 0.9431(5) 0.088(2) Uani 1 1 d . . . . .
H64 H 0.202252 0.228712 0.962467 0.106 Uiso 1 1 calc R U . . .
C65 C 0.1584(5) 0.0813(5) 0.8990(5) 0.093(2) Uani 1 1 d . . . . .
H65 H 0.088587 0.080713 0.887906 0.111 Uiso 1 1 calc R U . . .
C66 C 0.1910(5) -0.0068(5) 0.8702(4) 0.0763(16) Uani 1 1 d . . . . .
H66 H 0.143743 -0.066995 0.840643 0.092 Uiso 1 1 calc R U . . .
C67 C 0.2441(4) -0.2072(4) 0.7706(3) 0.0558(11) Uani 1 1 d . . . . .
C68 C 0.1684(4) -0.2683(5) 0.7778(3) 0.0700(15) Uani 1 1 d . . . . .
H68 H 0.166578 -0.265783 0.827143 0.084 Uiso 1 1 calc R U . . .
C69 C 0.0948(4) -0.3337(4) 0.7116(3) 0.0659(14) Uani 1 1 d . . . . .
H69 H 0.041795 -0.374857 0.716026 0.079 Uiso 1 1 calc R U . . .
C70 C 0.0986(4) -0.3389(4) 0.6407(3) 0.0575(12) Uani 1 1 d . . . . .
H70 H 0.049056 -0.384535 0.595963 0.069 Uiso 1 1 calc R U . . .
C71 C 0.1739(4) -0.2783(4) 0.6340(3) 0.0607(12) Uani 1 1 d . . . . .
H71 H 0.175123 -0.281368 0.584416 0.073 Uiso 1 1 calc R U . . .
C72 C 0.2478(4) -0.2127(4) 0.6984(3) 0.0560(11) Uani 1 1 d . . . . .
H72 H 0.300514 -0.171962 0.693213 0.067 Uiso 1 1 calc R U . . .
O1 O 1.2034(3) 0.4007(3) 0.6842(3) 0.0729(11) Uani 1 1 d . . . . .
H1 H 1.143331 0.400625 0.663976 0.109 Uiso 1 1 calc R U . . .
C73 C 1.2391(6) 0.4778(6) 0.7557(4) 0.104(3) Uani 1 1 d . . . . .
H73A H 1.256805 0.539875 0.749041 0.156 Uiso 1 1 calc R U . . .
H73B H 1.298563 0.464939 0.786703 0.156 Uiso 1 1 calc R U . . .
H73C H 1.187078 0.483118 0.781935 0.156 Uiso 1 1 calc R U . . .
O2 O 0.5579(4) 0.0397(4) 0.6392(3) 0.0915(14) Uani 1 1 d . . . . .
H2 H 0.551453 0.091091 0.630235 0.137 Uiso 1 1 calc R U . . .
C74 C 0.6103(6) -0.0164(5) 0.5921(4) 0.0855(19) Uani 1 1 d . . . . .
H74A H 0.568358 -0.043161 0.538396 0.128 Uiso 1 1 calc R U . . .
H74B H 0.626719 -0.070946 0.607887 0.128 Uiso 1 1 calc R U . . .
H74C H 0.672206 0.025914 0.597126 0.128 Uiso 1 1 calc R U . . .
O3 O 0.8794(4) 1.0440(4) 0.8620(3) 0.0937(14) Uani 1 1 d . . . . .
H3A H 0.883061 0.988952 0.831239 0.140 Uiso 1 1 calc R U . . .
C75 C 0.9001(8) 1.0436(7) 0.9356(5) 0.117(3) Uani 1 1 d . . . . .
H75A H 0.879400 0.976254 0.932517 0.176 Uiso 1 1 calc R U . . .
H75B H 0.863427 1.087672 0.964656 0.176 Uiso 1 1 calc R U . . .
H75C H 0.972219 1.066506 0.961517 0.176 Uiso 1 1 calc R U . . .
O4 O 0.8250(8) 0.5874(9) 1.0132(4) 0.188(4) Uani 1 1 d . . . . .
H4A H 0.787938 0.578376 0.969352 0.281 Uiso 1 1 calc R U . . .
C76 C 0.7631(12) 0.5813(10) 1.0629(7) 0.171(6) Uani 1 1 d . . . . .
H76A H 0.695023 0.587412 1.039851 0.256 Uiso 1 1 calc R U . . .
H76B H 0.791848 0.635002 1.113479 0.256 Uiso 1 1 calc R U . . .
H76C H 0.761095 0.517547 1.068737 0.256 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 N11 2.369(5) . ?
Fe1 N20 2.381(5) . ?
Fe1 N1 2.386(4) . ?
Fe1 N10 2.407(5) . ?
N1 C1 1.343(7) . ?
N1 N2 1.350(5) . ?
N2 N3 1.321(7) . ?
N3 N4 1.347(7) . ?
N4 C1 1.332(6) . ?
N5 C6 1.339(6) . ?
N5 C2 1.349(6) . ?
N6 C7 1.340(6) . ?
N6 C11 1.356(6) . ?
N7 N8 1.334(9) . ?
N7 C12 1.336(8) . ?
N8 N9 1.318(10) . ?
N9 N10 1.347(7) . ?
N10 C12 1.341(8) . ?
N11 N12 1.342(6) . ?
N11 C13 1.352(7) . ?
N12 N13 1.315(9) . ?
N13 N14 1.373(8) . ?
N14 C13 1.319(7) . ?
N15 C14 1.343(7) . ?
N15 C18 1.358(6) . ?
N16 C19 1.324(7) . ?
N16 C23 1.353(7) . ?
N17 N18 1.325(9) . ?
N17 C24 1.331(8) . ?
N18 N19 1.329(9) . ?
N19 N20 1.360(7) . ?
N20 C24 1.344(8) . ?
C1 C2 1.464(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.478(7) . ?
C7 C8 1.409(7) . ?
C8 C9 1.380(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.462(8) . ?
C13 C14 1.459(7) . ?
C14 C15 1.403(7) . ?
C15 C16 1.376(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.488(8) . ?
C19 C20 1.397(7) . ?
C20 C21 1.380(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.443(9) . ?
P1 C43 1.776(6) . ?
P1 C31 1.782(5) . ?
P1 C25 1.783(5) . ?
P1 C37 1.784(5) . ?
C25 C30 1.396(8) . ?
C25 C26 1.399(7) . ?
C26 C27 1.398(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.395(7) . ?
C31 C32 1.405(7) . ?
C32 C33 1.386(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.386(7) . ?
C37 C38 1.406(8) . ?
C38 C39 1.365(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.397(8) . ?
C43 C44 1.399(7) . ?
C44 C45 1.391(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
P2 C61 1.782(6) . ?
P2 C49 1.787(5) . ?
P2 C55 1.793(6) . ?
P2 C67 1.802(5) . ?
C49 C54 1.392(8) . ?
C49 C50 1.397(8) . ?
C50 C51 1.387(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.404(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.396(8) . ?
C55 C56 1.400(8) . ?
C56 C57 1.362(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.402(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.376(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.388(8) . ?
C61 C62 1.413(8) . ?
C62 C63 1.386(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.400(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(9) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.386(8) . ?
C67 C72 1.389(7) . ?
C68 C69 1.397(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.363(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O1 C73 1.389(8) . ?
O1 H1 0.8400 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O2 C74 1.409(8) . ?
O2 H2 0.8400 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O3 C75 1.386(10) . ?
O3 H3A 0.8400 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O4 C76 1.462(14) . ?
O4 H4A 0.8400 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 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
N11 Fe1 N20 161.25(16) . . ?
N11 Fe1 N1 90.96(15) . . ?
N20 Fe1 N1 94.74(16) . . ?
N11 Fe1 N10 88.96(17) . . ?
N20 Fe1 N10 91.60(17) . . ?
N1 Fe1 N10 160.27(16) . . ?
C1 N1 N2 105.0(4) . . ?
C1 N1 Fe1 118.9(3) . . ?
N2 N1 Fe1 136.2(4) . . ?
N3 N2 N1 108.5(4) . . ?
N2 N3 N4 110.3(4) . . ?
C1 N4 N3 104.3(5) . . ?
C6 N5 C2 118.8(4) . . ?
C7 N6 C11 118.7(4) . . ?
N8 N7 C12 105.1(7) . . ?
N9 N8 N7 108.7(6) . . ?
N8 N9 N10 110.8(7) . . ?
C12 N10 N9 103.1(6) . . ?
C12 N10 Fe1 116.7(4) . . ?
N9 N10 Fe1 140.1(5) . . ?
N12 N11 C13 106.4(5) . . ?
N12 N11 Fe1 134.6(4) . . ?
C13 N11 Fe1 119.1(3) . . ?
N13 N12 N11 108.0(5) . . ?
N12 N13 N14 110.1(5) . . ?
C13 N14 N13 104.5(6) . . ?
C14 N15 C18 117.8(4) . . ?
C19 N16 C23 119.7(5) . . ?
N18 N17 C24 104.3(6) . . ?
N17 N18 N19 111.4(6) . . ?
N18 N19 N20 107.5(6) . . ?
C24 N20 N19 104.5(5) . . ?
C24 N20 Fe1 118.1(4) . . ?
N19 N20 Fe1 137.3(5) . . ?
N4 C1 N1 111.9(5) . . ?
N4 C1 C2 127.3(5) . . ?
N1 C1 C2 120.7(4) . . ?
N5 C2 C3 122.3(5) . . ?
N5 C2 C1 114.0(4) . . ?
C3 C2 C1 123.7(5) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N5 C6 C5 121.7(5) . . ?
N5 C6 C7 115.3(4) . . ?
C5 C6 C7 123.0(5) . . ?
N6 C7 C8 121.4(5) . . ?
N6 C7 C6 115.6(4) . . ?
C8 C7 C6 122.9(5) . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N6 C11 C10 122.2(5) . . ?
N6 C11 C12 113.6(5) . . ?
C10 C11 C12 124.2(5) . . ?
N7 C12 N10 112.3(6) . . ?
N7 C12 C11 125.0(6) . . ?
N10 C12 C11 122.7(5) . . ?
N14 C13 N11 111.0(5) . . ?
N14 C13 C14 128.0(6) . . ?
N11 C13 C14 121.0(5) . . ?
N15 C14 C15 123.2(5) . . ?
N15 C14 C13 113.4(4) . . ?
C15 C14 C13 123.5(5) . . ?
C16 C15 C14 117.8(6) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N15 C18 C17 121.8(5) . . ?
N15 C18 C19 114.0(5) . . ?
C17 C18 C19 124.2(5) . . ?
N16 C19 C20 121.8(5) . . ?
N16 C19 C18 116.3(4) . . ?
C20 C19 C18 121.9(5) . . ?
C21 C20 C19 118.9(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 119.3(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N16 C23 C22 120.8(6) . . ?
N16 C23 C24 115.3(5) . . ?
C22 C23 C24 124.0(6) . . ?
N17 C24 N20 112.4(6) . . ?
N17 C24 C23 126.4(6) . . ?
N20 C24 C23 121.2(5) . . ?
C43 P1 C31 110.3(2) . . ?
C43 P1 C25 111.5(2) . . ?
C31 P1 C25 106.6(3) . . ?
C43 P1 C37 105.7(2) . . ?
C31 P1 C37 111.9(2) . . ?
C25 P1 C37 110.9(2) . . ?
C30 C25 C26 119.2(5) . . ?
C30 C25 P1 119.0(4) . . ?
C26 C25 P1 121.9(4) . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C31 C32 119.0(5) . . ?
C36 C31 P1 121.8(4) . . ?
C32 C31 P1 119.2(4) . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.0(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 119.6(5) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C42 C37 C38 119.0(5) . . ?
C42 C37 P1 121.3(4) . . ?
C38 C37 P1 119.6(4) . . ?
C39 C38 C37 121.0(6) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.8(7) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 119.6(6) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 121.1(6) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C41 119.5(6) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C48 C43 C44 119.1(5) . . ?
C48 C43 P1 122.8(4) . . ?
C44 C43 P1 118.0(4) . . ?
C45 C44 C43 120.3(6) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.1(6) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 120.7(6) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.2(6) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.5(6) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C61 P2 C49 110.1(3) . . ?
C61 P2 C55 109.3(3) . . ?
C49 P2 C55 111.2(2) . . ?
C61 P2 C67 108.9(2) . . ?
C49 P2 C67 109.7(2) . . ?
C55 P2 C67 107.6(2) . . ?
C54 C49 C50 119.2(5) . . ?
C54 C49 P2 121.7(4) . . ?
C50 C49 P2 118.7(4) . . ?
C51 C50 C49 120.5(6) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.4(7) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 120.3(6) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.3(6) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.2(6) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C60 C55 C56 119.5(5) . . ?
C60 C55 P2 120.5(5) . . ?
C56 C55 P2 120.0(4) . . ?
C57 C56 C55 119.7(6) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 120.8(6) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 119.5(6) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 C58 120.1(6) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C55 120.3(6) . . ?
C59 C60 H60 119.8 . . ?
C55 C60 H60 119.8 . . ?
C66 C61 C62 119.9(5) . . ?
C66 C61 P2 119.9(4) . . ?
C62 C61 P2 119.8(4) . . ?
C63 C62 C61 119.3(6) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C64 120.8(6) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C65 C64 C63 119.2(6) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 121.3(6) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 119.6(6) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C72 120.3(5) . . ?
C68 C67 P2 118.8(4) . . ?
C72 C67 P2 121.0(4) . . ?
C67 C68 C69 119.1(5) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C70 C69 C68 120.5(5) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.1(5) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C72 120.9(5) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C67 119.1(5) . . ?
C71 C72 H72 120.4 . . ?
C67 C72 H72 120.4 . . ?
C73 O1 H1 109.5 . . ?
O1 C73 H73A 109.5 . . ?
O1 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O1 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 O2 H2 109.5 . . ?
O2 C74 H74A 109.5 . . ?
O2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 O3 H3A 109.5 . . ?
O3 C75 H75A 109.5 . . ?
O3 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O3 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O4 H4A 109.5 . . ?
O4 C76 H76A 109.5 . . ?
O4 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O4 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_refine_diff_density_max         0.942
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.129



####################################################################### 
# 
# 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_fe_sq
_database_code_depnum_ccdc_archive 'CCDC 2011203'
loop_
_audit_author_name
_audit_author_address
'Su Qianqian'
;College of Chemistry and Environmental Engineering, Yangtze University, Jingzhou 
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-12-14 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         ?
_chemical_formula_sum            'C49 H36 Fe N20 O P'
_chemical_formula_weight         1007.80

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'
Fe Fe 0.3463 0.8444 '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'

_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                   19.6724(7)
_cell_length_b                   7.9390(2)
_cell_length_c                   30.9185(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.775(3)
_cell_angle_gamma                90
_cell_volume                     4812.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    3830
_cell_measurement_theta_min      2.3130
_cell_measurement_theta_max      26.7840

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             2076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.408
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_T_min  0.94474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.5368
_diffrn_reflns_number            21668
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.014
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8490
_reflns_number_gt                5815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1502P)²+36.0879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8490
_refine_ls_number_parameters     651
_refine_ls_number_restraints     1572
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   0.665
_refine_ls_restrained_S_all      0.627
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.002

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 0.41246(3) 0.26053(7) 0.13194(2) 0.01194(18) Uani 1 1 d . U . . .
N1 N 0.37131(17) 0.0268(4) 0.10803(11) 0.0140(7) Uani 1 1 d . U . . .
N2 N 0.36461(19) -0.0457(4) 0.06823(11) 0.0188(8) Uani 1 1 d . U . . .
N3 N 0.33035(19) -0.1867(5) 0.07081(11) 0.0196(8) Uani 1 1 d . U . . .
N4 N 0.31339(19) -0.2099(4) 0.11225(11) 0.0187(8) Uani 1 1 d . U . . .
N5 N 0.36217(17) 0.1207(4) 0.18801(11) 0.0134(7) Uani 1 1 d . U . . .
N6 N 0.41561(17) 0.4126(4) 0.19776(10) 0.0123(7) Uani 1 1 d . U . . .
N7 N 0.49366(18) 0.7538(4) 0.14391(12) 0.0181(8) Uani 1 1 d . U . . .
N8 N 0.50457(18) 0.7259(4) 0.10174(12) 0.0177(8) Uani 1 1 d . U . . .
N9 N 0.48437(18) 0.5744(4) 0.08980(11) 0.0175(8) Uani 1 1 d . U . . .
N10 N 0.45964(18) 0.4985(4) 0.12445(11) 0.0159(8) Uani 1 1 d . U . . .
N11 N 0.49979(18) 0.1486(4) 0.16752(11) 0.0141(7) Uani 1 1 d . U . . .
N12 N 0.51552(18) 0.1104(4) 0.20975(11) 0.0170(8) Uani 1 1 d . U . . .
N13 N 0.57756(18) 0.0468(4) 0.21362(11) 0.0178(8) Uani 1 1 d . U . . .
N14 N 0.60400(18) 0.0413(4) 0.17441(11) 0.0161(8) Uani 1 1 d . U . . .
N15 N 0.49360(17) 0.1941(4) 0.08400(11) 0.0140(7) Uani 1 1 d . U . . .
N16 N 0.37768(17) 0.3240(4) 0.05968(11) 0.0137(7) Uani 1 1 d . U . . .
N17 N 0.21571(18) 0.4597(5) 0.09390(11) 0.0189(8) Uani 1 1 d . U . . .
N18 N 0.21000(19) 0.4579(5) 0.13722(12) 0.0220(8) Uani 1 1 d . U . . .
N19 N 0.26721(19) 0.4045(5) 0.15785(12) 0.0198(8) Uani 1 1 d . U . . .
N20 N 0.31176(17) 0.3702(4) 0.12791(11) 0.0142(7) Uani 1 1 d . U . . .
O1 O 0.16689(18) 0.8492(4) 0.13118(13) 0.0368(9) Uani 1 1 d . U . . .
H1 H 0.1971 0.7929 0.1215 0.055 Uiso 1 1 calc R U . . .
P1 P 0.83759(6) 0.28046(14) 0.14100(4) 0.0173(3) Uani 1 1 d . U . . .
C1 C 0.3396(2) -0.0774(5) 0.13385(13) 0.0150(9) Uani 1 1 d . U . . .
C2 C 0.3350(2) -0.0305(5) 0.17890(13) 0.0139(9) Uani 1 1 d . U . . .
C3 C 0.3041(2) -0.1269(6) 0.20928(14) 0.0187(9) Uani 1 1 d . U . . .
H3 H 0.2855 -0.2319 0.2020 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3018(2) -0.0619(6) 0.25038(14) 0.0189(9) Uani 1 1 d . U . . .
H4 H 0.2814 -0.1230 0.2715 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3299(2) 0.0945(5) 0.26028(13) 0.0168(9) Uani 1 1 d . U . . .
H5 H 0.3288 0.1393 0.2880 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3597(2) 0.1832(5) 0.22826(13) 0.0140(8) Uani 1 1 d . U . . .
C7 C 0.3900(2) 0.3532(5) 0.23376(13) 0.0157(9) Uani 1 1 d . U . . .
C8 C 0.3918(2) 0.4473(5) 0.27155(14) 0.0181(9) Uani 1 1 d . U . . .
H8 H 0.3737 0.4046 0.2961 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4210(2) 0.6068(6) 0.27216(14) 0.0213(10) Uani 1 1 d . U . . .
H9 H 0.4232 0.6715 0.2973 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4470(2) 0.6688(6) 0.23486(14) 0.0202(9) Uani 1 1 d . U . . .
H10 H 0.4663 0.7757 0.2344 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4434(2) 0.5666(5) 0.19832(14) 0.0171(9) Uani 1 1 d . U . . .
C12 C 0.4661(2) 0.6120(5) 0.15631(13) 0.0132(8) Uani 1 1 d . U . . .
C13 C 0.5545(2) 0.1036(5) 0.14723(13) 0.0141(9) Uani 1 1 d . U . . .
C14 C 0.5523(2) 0.1241(5) 0.10034(13) 0.0126(8) Uani 1 1 d . U . . .
C15 C 0.6038(2) 0.0791(5) 0.07448(14) 0.0167(9) Uani 1 1 d . U . . .
H15 H 0.6435 0.0276 0.0864 0.020 Uiso 1 1 calc R U . . .
C16 C 0.5944(2) 0.1131(6) 0.03032(14) 0.0213(10) Uani 1 1 d . U . . .
H16 H 0.6282 0.0859 0.0122 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5347(2) 0.1875(5) 0.01343(14) 0.0187(9) Uani 1 1 d . U . . .
H17 H 0.5280 0.2122 -0.0160 0.022 Uiso 1 1 calc R U . . .
C18 C 0.4845(2) 0.2249(5) 0.04124(14) 0.0159(9) Uani 1 1 d . U . . .
C19 C 0.4177(2) 0.2980(5) 0.02719(13) 0.0161(9) Uani 1 1 d . U . . .
C20 C 0.3948(2) 0.3341(6) -0.01550(14) 0.0211(10) Uani 1 1 d . U . . .
H20 H 0.4228 0.3158 -0.0378 0.025 Uiso 1 1 calc R U . . .
C21 C 0.3303(2) 0.3970(6) -0.02422(15) 0.0261(11) Uani 1 1 d . U . . .
H21 H 0.3143 0.4221 -0.0527 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2889(2) 0.4233(6) 0.00889(14) 0.0213(10) Uani 1 1 d . U . . .
H22 H 0.2449 0.4652 0.0034 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3150(2) 0.3853(5) 0.05055(13) 0.0137(9) Uani 1 1 d . U . . .
C24 C 0.2788(2) 0.4061(5) 0.08980(13) 0.0152(9) Uani 1 1 d . U . . .
C25 C 0.9177(2) 0.3863(6) 0.14172(14) 0.0236(10) Uani 1 1 d . U . . .
C26 C 0.9515(3) 0.4025(10) 0.10458(18) 0.0579(18) Uani 1 1 d . U . . .
H26 H 0.9339 0.3533 0.0787 0.069 Uiso 1 1 calc R U . . .
C27 C 1.0121(4) 0.4932(12) 0.1062(2) 0.079(2) Uani 1 1 d . U . . .
H27 H 1.0343 0.5078 0.0810 0.094 Uiso 1 1 calc R U . . .
C28 C 1.0395(3) 0.5614(10) 0.14452(19) 0.0580(18) Uani 1 1 d . U . . .
H28 H 1.0806 0.6197 0.1454 0.070 Uiso 1 1 calc R U . . .
C29 C 1.0060(3) 0.5435(7) 0.18172(16) 0.0333(12) Uani 1 1 d . U . . .
H29 H 1.0245 0.5899 0.2077 0.040 Uiso 1 1 calc R U . . .
C30 C 0.9450(2) 0.4565(6) 0.18029(15) 0.0220(10) Uani 1 1 d . U . . .
H30 H 0.9223 0.4452 0.2053 0.026 Uiso 1 1 calc R U . . .
C31 C 0.8412(2) 0.1393(6) 0.18626(14) 0.0217(10) Uani 1 1 d . U . . .
C32 C 0.9016(2) 0.0502(6) 0.19672(15) 0.0248(10) Uani 1 1 d . U . . .
H32 H 0.9400 0.0718 0.1820 0.030 Uiso 1 1 calc R U . . .
C33 C 0.9040(2) -0.0698(6) 0.22903(15) 0.0266(11) Uani 1 1 d . U . . .
H33 H 0.9439 -0.1305 0.2357 0.032 Uiso 1 1 calc R U . . .
C34 C 0.8475(3) -0.1007(6) 0.25162(15) 0.0254(10) Uani 1 1 d . U . . .
H34 H 0.8494 -0.1815 0.2734 0.030 Uiso 1 1 calc R U . . .
C35 C 0.7882(3) -0.0105(6) 0.24154(16) 0.0294(11) Uani 1 1 d . U . . .
H35 H 0.7503 -0.0308 0.2569 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7843(2) 0.1091(6) 0.20908(14) 0.0217(10) Uani 1 1 d . U . . .
H36 H 0.7442 0.1690 0.2025 0.026 Uiso 1 1 calc R U . . .
C37 C 0.8203(2) 0.1603(6) 0.09194(15) 0.0238(10) Uani 1 1 d . U . . .
C38 C 0.7941(3) 0.2379(7) 0.05466(17) 0.0376(13) Uani 1 1 d . U . . .
H38 H 0.7857 0.3532 0.0549 0.045 Uiso 1 1 calc R U . . .
C39 C 0.7799(3) 0.1485(8) 0.01692(17) 0.0429(14) Uani 1 1 d . U . . .
H39 H 0.7628 0.2035 -0.0082 0.051 Uiso 1 1 calc R U . . .
C40 C 0.7908(4) -0.0185(8) 0.01646(19) 0.0600(18) Uani 1 1 d . U . . .
H40 H 0.7797 -0.0796 -0.0088 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8181(5) -0.0995(8) 0.0530(2) 0.075(2) Uani 1 1 d . U . . .
H41 H 0.8269 -0.2145 0.0523 0.090 Uiso 1 1 calc R U . . .
C42 C 0.8327(4) -0.0093(7) 0.09130(19) 0.0529(16) Uani 1 1 d . U . . .
H42 H 0.8508 -0.0639 0.1163 0.063 Uiso 1 1 calc R U . . .
C43 C 0.7705(2) 0.4310(6) 0.14346(13) 0.0183(9) Uani 1 1 d . U . . .
C44 C 0.7838(2) 0.5997(6) 0.15240(15) 0.0246(10) Uani 1 1 d . U . . .
H44 H 0.8286 0.6374 0.1569 0.029 Uiso 1 1 calc R U . . .
C45 C 0.7299(3) 0.7121(6) 0.15467(16) 0.0285(11) Uani 1 1 d . U . . .
H45 H 0.7389 0.8251 0.1607 0.034 Uiso 1 1 calc R U . . .
C46 C 0.6636(2) 0.6579(6) 0.14812(15) 0.0235(10) Uani 1 1 d . U . . .
H46 H 0.6280 0.7338 0.1499 0.028 Uiso 1 1 calc R U . . .
C47 C 0.6499(2) 0.4910(6) 0.13892(14) 0.0212(10) Uani 1 1 d . U . . .
H47 H 0.6049 0.4546 0.1344 0.025 Uiso 1 1 calc R U . . .
C48 C 0.7025(2) 0.3776(6) 0.13643(14) 0.0187(9) Uani 1 1 d . U . . .
H48 H 0.6928 0.2652 0.1301 0.022 Uiso 1 1 calc R U . . .
C49 C 0.1704(3) 1.0149(7) 0.1161(2) 0.0499(16) Uani 1 1 d . U . . .
H49A H 0.1255 1.0632 0.1134 0.075 Uiso 1 1 calc R U . . .
H49B H 0.1887 1.0151 0.0883 0.075 Uiso 1 1 calc R U . . .
H49C H 0.1994 1.0800 0.1363 0.075 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 N10 2.126(3) . ?
Fe1 N1 2.132(3) . ?
Fe1 N11 2.153(4) . ?
Fe1 N20 2.158(3) . ?
Fe1 N15 2.328(3) . ?
Fe1 N16 2.337(3) . ?
Fe1 N5 2.346(3) . ?
Fe1 N6 2.362(3) . ?
N1 C1 1.339(5) . ?
N1 N2 1.355(5) . ?
N2 N3 1.312(5) . ?
N3 N4 1.363(5) . ?
N4 C1 1.327(5) . ?
N5 C2 1.334(5) . ?
N5 C6 1.345(5) . ?
N6 C11 1.339(5) . ?
N6 C7 1.345(5) . ?
N7 C12 1.321(5) . ?
N7 N8 1.357(5) . ?
N8 N9 1.310(5) . ?
N9 N10 1.354(5) . ?
N10 C12 1.333(5) . ?
N11 C13 1.339(5) . ?
N11 N12 1.351(5) . ?
N12 N13 1.317(5) . ?
N13 N14 1.359(5) . ?
N14 C13 1.328(5) . ?
N15 C18 1.342(5) . ?
N15 C14 1.342(5) . ?
N16 C23 1.334(5) . ?
N16 C19 1.343(5) . ?
N17 C24 1.328(5) . ?
N17 N18 1.354(5) . ?
N18 N19 1.317(5) . ?
N19 N20 1.354(5) . ?
N20 C24 1.328(5) . ?
O1 C49 1.399(6) . ?
P1 C31 1.790(5) . ?
P1 C25 1.785(5) . ?
P1 C43 1.788(5) . ?
P1 C37 1.800(5) . ?
C1 C2 1.452(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.376(6) . ?
C4 C5 1.383(6) . ?
C5 C6 1.385(6) . ?
C6 C7 1.479(6) . ?
C7 C8 1.385(6) . ?
C8 C9 1.390(6) . ?
C9 C10 1.390(6) . ?
C10 C11 1.388(6) . ?
C11 C12 1.453(6) . ?
C13 C14 1.456(6) . ?
C14 C15 1.389(6) . ?
C15 C16 1.389(6) . ?
C16 C17 1.377(6) . ?
C17 C18 1.395(6) . ?
C18 C19 1.469(6) . ?
C19 C20 1.389(6) . ?
C20 C21 1.370(6) . ?
C21 C22 1.375(6) . ?
C22 C23 1.380(6) . ?
C23 C24 1.466(6) . ?
C25 C26 1.380(7) . ?
C25 C30 1.384(6) . ?
C26 C27 1.391(8) . ?
C27 C28 1.372(9) . ?
C28 C29 1.380(7) . ?
C29 C30 1.382(7) . ?
C31 C36 1.393(6) . ?
C31 C32 1.397(6) . ?
C32 C33 1.378(7) . ?
C33 C34 1.382(7) . ?
C34 C35 1.383(7) . ?
C35 C36 1.379(7) . ?
C37 C38 1.369(7) . ?
C37 C42 1.369(8) . ?
C38 C39 1.374(7) . ?
C39 C40 1.343(9) . ?
C40 C41 1.371(9) . ?
C41 C42 1.392(8) . ?
C43 C44 1.388(6) . ?
C43 C48 1.403(6) . ?
C44 C45 1.393(7) . ?
C45 C46 1.372(7) . ?
C46 C47 1.377(6) . ?
C47 C48 1.378(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Fe1 N1 153.15(13) . . ?
N10 Fe1 N11 94.89(13) . . ?
N1 Fe1 N11 94.70(13) . . ?
N10 Fe1 N20 92.42(13) . . ?
N1 Fe1 N20 90.62(13) . . ?
N11 Fe1 N20 152.33(13) . . ?
N10 Fe1 N15 78.65(12) . . ?
N1 Fe1 N15 80.94(12) . . ?
N11 Fe1 N15 70.82(12) . . ?
N20 Fe1 N15 136.85(13) . . ?
N10 Fe1 N16 78.46(12) . . ?
N1 Fe1 N16 77.50(12) . . ?
N11 Fe1 N16 137.32(12) . . ?
N20 Fe1 N16 70.33(12) . . ?
N15 Fe1 N16 66.53(12) . . ?
N10 Fe1 N5 135.73(13) . . ?
N1 Fe1 N5 70.91(12) . . ?
N11 Fe1 N5 78.17(12) . . ?
N20 Fe1 N5 78.00(12) . . ?
N15 Fe1 N5 135.82(12) . . ?
N16 Fe1 N5 134.49(12) . . ?
N10 Fe1 N6 70.09(12) . . ?
N1 Fe1 N6 136.50(12) . . ?
N11 Fe1 N6 78.94(12) . . ?
N20 Fe1 N6 78.56(12) . . ?
N15 Fe1 N6 133.97(12) . . ?
N16 Fe1 N6 134.27(12) . . ?
N5 Fe1 N6 65.65(11) . . ?
C1 N1 N2 105.3(3) . . ?
C1 N1 Fe1 120.9(3) . . ?
N2 N1 Fe1 133.7(3) . . ?
N3 N2 N1 108.6(3) . . ?
N2 N3 N4 109.9(3) . . ?
C1 N4 N3 104.5(3) . . ?
C2 N5 C6 118.9(3) . . ?
C2 N5 Fe1 117.1(3) . . ?
C6 N5 Fe1 124.0(3) . . ?
C11 N6 C7 119.4(3) . . ?
C11 N6 Fe1 117.3(3) . . ?
C7 N6 Fe1 123.3(3) . . ?
C12 N7 N8 104.0(3) . . ?
N9 N8 N7 110.6(3) . . ?
N8 N9 N10 107.8(3) . . ?
C12 N10 N9 105.4(3) . . ?
C12 N10 Fe1 122.4(3) . . ?
N9 N10 Fe1 132.1(3) . . ?
C13 N11 N12 105.3(3) . . ?
C13 N11 Fe1 120.6(3) . . ?
N12 N11 Fe1 134.0(3) . . ?
N13 N12 N11 108.0(3) . . ?
N12 N13 N14 110.6(3) . . ?
C13 N14 N13 103.7(3) . . ?
C18 N15 C14 119.1(4) . . ?
C18 N15 Fe1 122.9(3) . . ?
C14 N15 Fe1 117.9(3) . . ?
C23 N16 C19 119.1(4) . . ?
C23 N16 Fe1 118.2(3) . . ?
C19 N16 Fe1 122.6(3) . . ?
C24 N17 N18 104.2(3) . . ?
N19 N18 N17 110.2(3) . . ?
N18 N19 N20 108.0(3) . . ?
C24 N20 N19 105.5(3) . . ?
C24 N20 Fe1 121.1(3) . . ?
N19 N20 Fe1 133.2(3) . . ?
C31 P1 C25 107.9(2) . . ?
C31 P1 C43 111.6(2) . . ?
C25 P1 C43 109.8(2) . . ?
C31 P1 C37 108.6(2) . . ?
C25 P1 C37 111.4(2) . . ?
C43 P1 C37 107.5(2) . . ?
N4 C1 N1 111.8(4) . . ?
N4 C1 C2 129.3(4) . . ?
N1 C1 C2 118.8(4) . . ?
N5 C2 C3 122.9(4) . . ?
N5 C2 C1 112.2(3) . . ?
C3 C2 C1 124.9(4) . . ?
C4 C3 C2 117.9(4) . . ?
C5 C4 C3 119.9(4) . . ?
C4 C5 C6 118.9(4) . . ?
N5 C6 C5 121.6(4) . . ?
N5 C6 C7 113.4(3) . . ?
C5 C6 C7 124.9(4) . . ?
N6 C7 C8 121.6(4) . . ?
N6 C7 C6 113.6(3) . . ?
C8 C7 C6 124.8(4) . . ?
C7 C8 C9 119.0(4) . . ?
C8 C9 C10 119.4(4) . . ?
C11 C10 C9 118.1(4) . . ?
N6 C11 C10 122.5(4) . . ?
N6 C11 C12 111.7(4) . . ?
C10 C11 C12 125.8(4) . . ?
N7 C12 N10 112.2(4) . . ?
N7 C12 C11 129.4(4) . . ?
N10 C12 C11 118.4(4) . . ?
N14 C13 N11 112.3(4) . . ?
N14 C13 C14 129.1(4) . . ?
N11 C13 C14 118.6(4) . . ?
N15 C14 C15 122.4(4) . . ?
N15 C14 C13 112.0(3) . . ?
C15 C14 C13 125.6(4) . . ?
C16 C15 C14 118.1(4) . . ?
C17 C16 C15 119.7(4) . . ?
C16 C17 C18 118.9(4) . . ?
N15 C18 C17 121.7(4) . . ?
N15 C18 C19 114.0(4) . . ?
C17 C18 C19 124.3(4) . . ?
N16 C19 C20 121.0(4) . . ?
N16 C19 C18 113.9(4) . . ?
C20 C19 C18 125.1(4) . . ?
C21 C20 C19 119.0(4) . . ?
C22 C21 C20 120.3(4) . . ?
C21 C22 C23 117.7(4) . . ?
N16 C23 C22 122.9(4) . . ?
N16 C23 C24 111.7(3) . . ?
C22 C23 C24 125.4(4) . . ?
N20 C24 N17 112.0(4) . . ?
N20 C24 C23 118.4(4) . . ?
N17 C24 C23 129.5(4) . . ?
C26 C25 C30 120.0(4) . . ?
C26 C25 P1 121.3(4) . . ?
C30 C25 P1 118.7(3) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 120.6(6) . . ?
C29 C28 C27 120.0(5) . . ?
C30 C29 C28 119.9(5) . . ?
C29 C30 C25 120.2(4) . . ?
C36 C31 C32 120.0(4) . . ?
C36 C31 P1 121.5(4) . . ?
C32 C31 P1 118.4(3) . . ?
C33 C32 C31 119.6(4) . . ?
C34 C33 C32 120.6(4) . . ?
C33 C34 C35 119.5(4) . . ?
C36 C35 C34 121.0(4) . . ?
C35 C36 C31 119.3(4) . . ?
C38 C37 C42 119.0(5) . . ?
C38 C37 P1 120.2(4) . . ?
C42 C37 P1 120.8(4) . . ?
C39 C38 C37 121.2(5) . . ?
C40 C39 C38 119.8(6) . . ?
C39 C40 C41 120.4(6) . . ?
C40 C41 C42 119.9(6) . . ?
C37 C42 C41 119.6(6) . . ?
C44 C43 C48 119.0(4) . . ?
C44 C43 P1 121.7(3) . . ?
C48 C43 P1 119.3(3) . . ?
C43 C44 C45 119.8(4) . . ?
C46 C45 C44 120.6(4) . . ?
C47 C46 C45 120.0(4) . . ?
C48 C47 C46 120.3(4) . . ?
C47 C48 C43 120.3(4) . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.077




