# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1546201'
_audit_update_record             
;
2017-11-30 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C76 H124 Cl2 Fe2 N2 P4'
_chemical_formula_moiety         'C76 H124 Cl2 Fe2 N2 P4'
_chemical_formula_weight         1372.32
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   23.0868(5)
_cell_length_b                   14.8066(4)
_cell_length_c                   24.7743(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.479(7)
_cell_angle_gamma                90.0000
_cell_volume                     8453.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54933
_cell_measurement_theta_min      1.64
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960.00
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.925

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            72868
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.240
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             19229
_reflns_number_gt                15997
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

    one of the two crystallographically independent molecules contains
    whole molecule disorder where the central iron atom and its surrounding 
    ligands may be disordered among more than two positions, but was solved 
    modeling over two positions (Fe(2)â\/E?Cl(2) and Fe(3)â\/E?Cl(3)) with atom occupancies of
    0.85 and 0.15, respectively, without solving minor disorders further, 
    while positions of six hydrogen atoms bonded to two carbon atoms 
    (C(67) and C(74)) close to the Cl(3) atom could not be refined.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.1168
_refine_ls_wR_factor_ref         0.2535
_refine_ls_wR_factor_gt          0.2399
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19229
_refine_ls_number_parameters     828
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0798P)²+22.3708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.85398(3) 0.26965(4) 0.26872(3) 0.02716(16) Uani 1 1 d . . . . .
Fe2 Fe 0.78203(4) 0.91301(7) 0.62314(4) 0.0471(3) Uani 0.85 1 d . . P . .
Fe3 Fe 0.7533(3) 0.9975(4) 0.6530(2) 0.0489(13) Uani 0.15 1 d . . P . .
Cl1 Cl 0.84815(6) 0.38798(9) 0.20942(6) 0.0444(3) Uani 1 1 d . . . . .
Cl2 Cl 0.81461(11) 0.78321(15) 0.58857(9) 0.0793(7) Uani 0.85 1 d . . P . .
Cl3 Cl 0.6863(6) 1.1047(8) 0.6690(7) 0.085(4) Uani 0.15 1 d . . P . .
P1 P 0.79904(5) 0.13975(8) 0.23366(5) 0.0299(3) Uani 1 1 d . . . . .
P2 P 0.94953(5) 0.27835(8) 0.32176(5) 0.0308(3) Uani 1 1 d . . . . .
P3 P 0.78487(6) 1.02682(11) 0.55081(6) 0.0433(3) Uani 1 1 d . . . . .
P4 P 0.72100(6) 0.86963(11) 0.69915(6) 0.0459(4) Uani 1 1 d . . . . .
N1 N 0.81546(15) 0.2814(3) 0.33734(15) 0.0280(8) Uani 1 1 d . . . . .
N2 N 0.84713(17) 0.9593(3) 0.66942(16) 0.0353(9) Uani 1 1 d . . . . .
C1 C 0.75961(19) 0.2526(3) 0.34706(17) 0.0276(9) Uani 1 1 d . . . . .
C2 C 0.7290(2) 0.1791(3) 0.32314(18) 0.0321(10) Uani 1 1 d . . . . .
C3 C 0.6719(2) 0.1680(4) 0.3367(2) 0.0397(12) Uani 1 1 d . . . . .
H3 H 0.650045 0.119900 0.320273 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6448(2) 0.2240(4) 0.3734(2) 0.0432(13) Uani 1 1 d . . . . .
C5 C 0.6777(2) 0.2899(4) 0.4010(2) 0.0378(11) Uani 1 1 d . . . . .
H5 H 0.661109 0.325496 0.427975 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7359(2) 0.3034(3) 0.38878(19) 0.0312(10) Uani 1 1 d . . . . .
C7 C 0.7813(2) 0.3629(3) 0.40842(18) 0.0292(9) Uani 1 1 d . . . . .
C8 C 0.7860(2) 0.4235(3) 0.45156(19) 0.0334(10) Uani 1 1 d . . . . .
H8 H 0.753431 0.434665 0.472293 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8378(2) 0.4673(3) 0.46418(18) 0.0337(11) Uani 1 1 d . . . . .
C10 C 0.8843(2) 0.4516(3) 0.43084(19) 0.0334(10) Uani 1 1 d . . . . .
H10 H 0.919888 0.482207 0.439196 0.040 Uiso 1 1 calc R U . . .
C11 C 0.88091(19) 0.3943(3) 0.38676(18) 0.0289(9) Uani 1 1 d . . . . .
C12 C 0.82823(19) 0.3486(3) 0.37619(17) 0.0263(9) Uani 1 1 d . . . . .
C13 C 0.5801(2) 0.2135(4) 0.3829(3) 0.0545(16) Uani 1 1 d . . . . .
C14A C 0.5700(5) 0.1899(13) 0.4373(5) 0.080(4) Uani 0.6 1 d . . P A 1
H14A H 0.591411 0.134555 0.447175 0.096 Uiso 0.6 1 calc R U P A 1
H14B H 0.528458 0.179913 0.440625 0.096 Uiso 0.6 1 calc R U P A 1
H14C H 0.583375 0.239035 0.461473 0.096 Uiso 0.6 1 calc R U P A 1
C15A C 0.5513(4) 0.1331(9) 0.3433(5) 0.068(3) Uani 0.6 1 d . . P A 1
H15A H 0.568940 0.074935 0.353528 0.082 Uiso 0.6 1 calc R U P A 1
H15B H 0.558540 0.146587 0.305556 0.082 Uiso 0.6 1 calc R U P A 1
H15C H 0.509380 0.130317 0.347354 0.082 Uiso 0.6 1 calc R U P A 1
C16A C 0.5476(5) 0.2971(10) 0.3603(8) 0.080(5) Uani 0.6 1 d . . P A 1
H16A H 0.507592 0.296050 0.371399 0.096 Uiso 0.6 1 calc R U P A 1
H16B H 0.547378 0.296703 0.320706 0.096 Uiso 0.6 1 calc R U P A 1
H16C H 0.567096 0.351771 0.374291 0.096 Uiso 0.6 1 calc R U P A 1
C14B C 0.5624(7) 0.2840(14) 0.4320(8) 0.064(5) Uani 0.4 1 d . . P A 2
H14D H 0.569040 0.346438 0.420761 0.077 Uiso 0.4 1 calc R U P A 2
H14E H 0.586408 0.270884 0.465017 0.077 Uiso 0.4 1 calc R U P A 2
H14F H 0.521371 0.275994 0.438899 0.077 Uiso 0.4 1 calc R U P A 2
C15B C 0.5698(8) 0.1223(17) 0.4047(10) 0.091(7) Uani 0.4 1 d . . P A 2
H15D H 0.528110 0.113751 0.408495 0.109 Uiso 0.4 1 calc R U P A 2
H15E H 0.590636 0.115896 0.440110 0.109 Uiso 0.4 1 calc R U P A 2
H15F H 0.583689 0.076685 0.379870 0.109 Uiso 0.4 1 calc R U P A 2
C16B C 0.5468(8) 0.239(2) 0.3366(9) 0.090(9) Uani 0.4 1 d . . P A 2
H16D H 0.554218 0.197797 0.306931 0.108 Uiso 0.4 1 calc R U P A 2
H16E H 0.557210 0.300812 0.326448 0.108 Uiso 0.4 1 calc R U P A 2
H16F H 0.505568 0.237056 0.343859 0.108 Uiso 0.4 1 calc R U P A 2
C17 C 0.8478(3) 0.5312(4) 0.5130(2) 0.0438(13) Uani 1 1 d . . . . .
C18 C 0.8953(4) 0.4926(5) 0.5514(3) 0.082(2) Uani 1 1 d . . . . .
H18A H 0.930854 0.484705 0.532205 0.098 Uiso 1 1 calc R U . . .
H18B H 0.902905 0.534172 0.581837 0.098 Uiso 1 1 calc R U . . .
H18C H 0.882922 0.434014 0.565090 0.098 Uiso 1 1 calc R U . . .
C19 C 0.7937(3) 0.5425(5) 0.5439(3) 0.072(2) Uani 1 1 d . . . . .
H19A H 0.762393 0.567360 0.519833 0.087 Uiso 1 1 calc R U . . .
H19B H 0.781785 0.483662 0.557604 0.087 Uiso 1 1 calc R U . . .
H19C H 0.801769 0.583820 0.574352 0.087 Uiso 1 1 calc R U . . .
C20 C 0.8666(3) 0.6240(4) 0.4936(3) 0.0586(17) Uani 1 1 d . . . . .
H20A H 0.901688 0.617577 0.473455 0.070 Uiso 1 1 calc R U . . .
H20B H 0.835504 0.650309 0.469952 0.070 Uiso 1 1 calc R U . . .
H20C H 0.874850 0.663493 0.524819 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7581(2) 0.1059(3) 0.29209(19) 0.0348(11) Uani 1 1 d . . . . .
H21A H 0.727816 0.062426 0.279058 0.042 Uiso 1 1 calc R U . . .
H21B H 0.785054 0.073104 0.317794 0.042 Uiso 1 1 calc R U . . .
C22 C 0.93153(19) 0.3891(3) 0.3508(2) 0.0320(10) Uani 1 1 d . . . . .
H22A H 0.966445 0.411172 0.371956 0.038 Uiso 1 1 calc R U . . .
H22B H 0.923815 0.431716 0.320453 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7419(2) 0.1673(4) 0.17886(19) 0.0391(12) Uani 1 1 d . . . . .
C24 C 0.7700(3) 0.1880(6) 0.1264(2) 0.077(2) Uani 1 1 d . . . . .
H24A H 0.801968 0.230658 0.133441 0.092 Uiso 1 1 calc R U . . .
H24B H 0.741080 0.214657 0.100441 0.092 Uiso 1 1 calc R U . . .
H24C H 0.784929 0.132035 0.111330 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7114(3) 0.2517(4) 0.1977(2) 0.0495(15) Uani 1 1 d . . . . .
H25A H 0.693112 0.238837 0.231521 0.059 Uiso 1 1 calc R U . . .
H25B H 0.739730 0.300459 0.203563 0.059 Uiso 1 1 calc R U . . .
H25C H 0.681563 0.270161 0.169984 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6965(3) 0.0926(4) 0.1695(3) 0.0550(16) Uani 1 1 d . . . . .
H26A H 0.678531 0.079558 0.203434 0.066 Uiso 1 1 calc R U . . .
H26B H 0.666639 0.112565 0.142254 0.066 Uiso 1 1 calc R U . . .
H26C H 0.715303 0.037972 0.156677 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8406(2) 0.0338(3) 0.2192(2) 0.0429(12) Uani 1 1 d . . . . .
C28 C 0.8855(3) 0.0221(5) 0.2653(3) 0.085(3) Uani 1 1 d . . . . .
H28A H 0.909831 0.076342 0.268547 0.102 Uiso 1 1 calc R U . . .
H28B H 0.866180 0.012783 0.298959 0.102 Uiso 1 1 calc R U . . .
H28C H 0.909817 -0.030372 0.258300 0.102 Uiso 1 1 calc R U . . .
C29 C 0.8723(6) 0.0470(7) 0.1679(4) 0.141(5) Uani 1 1 d . . . . .
H29A H 0.903398 0.002180 0.166509 0.170 Uiso 1 1 calc R U . . .
H29B H 0.889031 0.107873 0.167664 0.170 Uiso 1 1 calc R U . . .
H29C H 0.844990 0.039611 0.136363 0.170 Uiso 1 1 calc R U . . .
C30 C 0.8039(3) -0.0506(4) 0.2152(4) 0.084(3) Uani 1 1 d . . . . .
H30A H 0.774316 -0.044281 0.185361 0.101 Uiso 1 1 calc R U . . .
H30B H 0.828609 -0.102735 0.208478 0.101 Uiso 1 1 calc R U . . .
H30C H 0.784971 -0.059580 0.249137 0.101 Uiso 1 1 calc R U . . .
C31 C 1.0137(2) 0.3035(4) 0.2810(2) 0.0447(13) Uani 1 1 d . . . . .
C32 C 1.0714(2) 0.3169(5) 0.3141(3) 0.0603(17) Uani 1 1 d . . . . .
H32A H 1.080473 0.262563 0.335550 0.072 Uiso 1 1 calc R U . . .
H32B H 1.102388 0.328083 0.289632 0.072 Uiso 1 1 calc R U . . .
H32C H 1.068136 0.368764 0.338356 0.072 Uiso 1 1 calc R U . . .
C33 C 1.0011(2) 0.3895(5) 0.2482(3) 0.0553(16) Uani 1 1 d . . . . .
H33A H 0.997109 0.440504 0.272935 0.066 Uiso 1 1 calc R U . . .
H33B H 1.033188 0.401209 0.225026 0.066 Uiso 1 1 calc R U . . .
H33C H 0.965035 0.381926 0.225767 0.066 Uiso 1 1 calc R U . . .
C34 C 1.0196(3) 0.2260(5) 0.2408(3) 0.0614(17) Uani 1 1 d . . . . .
H34A H 1.027650 0.169663 0.260603 0.074 Uiso 1 1 calc R U . . .
H34B H 0.983328 0.219689 0.218358 0.074 Uiso 1 1 calc R U . . .
H34C H 1.051481 0.238972 0.217617 0.074 Uiso 1 1 calc R U . . .
C35 C 0.9705(2) 0.2038(4) 0.3818(2) 0.0406(12) Uani 1 1 d . . . . .
C36 C 0.9152(3) 0.1678(4) 0.4044(2) 0.0483(14) Uani 1 1 d . . . . .
H36A H 0.892505 0.134980 0.376011 0.058 Uiso 1 1 calc R U . . .
H36B H 0.925224 0.126911 0.434635 0.058 Uiso 1 1 calc R U . . .
H36C H 0.892218 0.218330 0.417118 0.058 Uiso 1 1 calc R U . . .
C37 C 1.0053(3) 0.2548(5) 0.4267(2) 0.0567(16) Uani 1 1 d . . . . .
H37A H 1.041060 0.278399 0.412591 0.068 Uiso 1 1 calc R U . . .
H37B H 0.982048 0.305102 0.439337 0.068 Uiso 1 1 calc R U . . .
H37C H 1.015054 0.213683 0.456854 0.068 Uiso 1 1 calc R U . . .
C38 C 1.0062(3) 0.1218(4) 0.3639(3) 0.0548(15) Uani 1 1 d . . . . .
H38A H 1.042207 0.143129 0.349095 0.066 Uiso 1 1 calc R U . . .
H38B H 1.015621 0.082708 0.395101 0.066 Uiso 1 1 calc R U . . .
H38C H 0.983502 0.087707 0.336090 0.066 Uiso 1 1 calc R U . . .
C39 C 0.8866(2) 1.0244(3) 0.65542(19) 0.0332(10) Uani 1 1 d . . . . .
C40 C 0.8961(2) 1.0598(4) 0.60379(19) 0.0356(11) Uani 1 1 d . . . . .
C41 C 0.9382(2) 1.1240(4) 0.6009(2) 0.0409(12) Uani 1 1 d . . . . .
H41 H 0.945060 1.147758 0.566281 0.049 Uiso 1 1 calc R U . . .
C42 C 0.9722(2) 1.1578(4) 0.6456(2) 0.0395(12) Uani 1 1 d . . . . .
C43 C 0.9630(2) 1.1208(3) 0.69585(19) 0.0348(11) Uani 1 1 d . . . . .
H43 H 0.985397 1.140800 0.727010 0.042 Uiso 1 1 calc R U . . .
C44 C 0.92116(19) 1.0546(3) 0.70055(19) 0.0325(10) Uani 1 1 d . . . . .
C45 C 0.9027(2) 1.0030(3) 0.74596(19) 0.0322(10) Uani 1 1 d . . . . .
C46 C 0.9200(2) 1.0018(4) 0.8011(2) 0.0372(11) Uani 1 1 d . . . . .
H46 H 0.950232 1.040476 0.814785 0.045 Uiso 1 1 calc R U . . .
C47 C 0.8929(2) 0.9439(4) 0.8357(2) 0.0392(12) Uani 1 1 d . . . . .
C48 C 0.8491(2) 0.8868(4) 0.8131(2) 0.0430(13) Uani 1 1 d . . . . .
H48 H 0.831184 0.846005 0.836589 0.052 Uiso 1 1 calc R U . . .
C49 C 0.8303(2) 0.8859(4) 0.7589(2) 0.0384(11) Uani 1 1 d . . . . .
C50 C 0.8578(2) 0.9459(3) 0.72439(19) 0.0335(10) Uani 1 1 d . . . . .
C51 C 1.0175(2) 1.2311(4) 0.6368(2) 0.0462(13) Uani 1 1 d . . . . .
C52 C 1.0641(3) 1.1925(5) 0.6031(3) 0.0641(18) Uani 1 1 d . . . . .
H52A H 1.046422 1.170667 0.568629 0.077 Uiso 1 1 calc R U . . .
H52B H 1.092584 1.239655 0.596319 0.077 Uiso 1 1 calc R U . . .
H52C H 1.083545 1.142342 0.622630 0.077 Uiso 1 1 calc R U . . .
C53 C 1.0459(3) 1.2649(5) 0.6906(3) 0.0647(18) Uani 1 1 d . . . . .
H53A H 1.016113 1.290032 0.712765 0.078 Uiso 1 1 calc R U . . .
H53B H 1.065405 1.214503 0.709829 0.078 Uiso 1 1 calc R U . . .
H53C H 1.074445 1.311815 0.683518 0.078 Uiso 1 1 calc R U . . .
C54 C 0.9884(3) 1.3112(5) 0.6067(3) 0.074(2) Uani 1 1 d . . . . .
H54A H 0.958175 1.336418 0.628312 0.088 Uiso 1 1 calc R U . . .
H54B H 1.017515 1.357689 0.600611 0.088 Uiso 1 1 calc R U . . .
H54C H 0.970960 1.290545 0.571766 0.088 Uiso 1 1 calc R U . . .
C55 C 0.9100(3) 0.9380(5) 0.8964(2) 0.0507(15) Uani 1 1 d . . . . .
C56 C 0.8559(3) 0.9525(6) 0.9284(3) 0.080(2) Uani 1 1 d . . . . .
H56A H 0.826255 0.907808 0.917065 0.097 Uiso 1 1 calc R U . . .
H56B H 0.866194 0.945486 0.967130 0.097 Uiso 1 1 calc R U . . .
H56C H 0.840584 1.013397 0.921434 0.097 Uiso 1 1 calc R U . . .
C57 C 0.9553(4) 1.0066(7) 0.9139(3) 0.088(3) Uani 1 1 d . . . . .
H57A H 0.964956 1.000419 0.952770 0.106 Uiso 1 1 calc R U . . .
H57B H 0.990222 0.996573 0.894073 0.106 Uiso 1 1 calc R U . . .
H57C H 0.940284 1.067408 0.906174 0.106 Uiso 1 1 calc R U . . .
C58 C 0.9328(4) 0.8427(6) 0.9093(3) 0.083(2) Uani 1 1 d . . . . .
H58A H 0.903187 0.798199 0.897886 0.100 Uiso 1 1 calc R U . . .
H58B H 0.967997 0.831897 0.890022 0.100 Uiso 1 1 calc R U . . .
H58C H 0.941944 0.837203 0.948343 0.100 Uiso 1 1 calc R U . . .
C59 C 0.8641(2) 1.0247(4) 0.5528(2) 0.0444(13) Uani 1 1 d . . . . .
H59A H 0.876517 0.961586 0.547113 0.053 Uiso 1 1 calc R U . . .
H59B H 0.876668 1.060625 0.521843 0.053 Uiso 1 1 calc R U . . .
C60 C 0.7843(2) 0.8202(4) 0.7379(2) 0.0450(13) Uani 1 1 d . . . . .
H60A H 0.770054 0.786719 0.769013 0.054 Uiso 1 1 calc R U . . .
H60B H 0.802705 0.775750 0.714452 0.054 Uiso 1 1 calc R U . . .
C61 C 0.7623(3) 0.9844(5) 0.4812(3) 0.0661(19) Uani 1 1 d . . . . .
C62 C 0.8003(5) 0.9043(8) 0.4683(4) 0.129(4) Uani 1 1 d . . . . .
H62A H 0.798537 0.858977 0.496946 0.155 Uiso 1 1 calc R U . . .
H62B H 0.786324 0.877811 0.433670 0.155 Uiso 1 1 calc R U . . .
H62C H 0.840465 0.924613 0.465957 0.155 Uiso 1 1 calc R U . . .
C63 C 0.7669(4) 1.0511(7) 0.4359(3) 0.107(4) Uani 1 1 d . . . . .
H63A H 0.742995 1.104078 0.442627 0.128 Uiso 1 1 calc R U . . .
H63B H 0.807490 1.069715 0.433945 0.128 Uiso 1 1 calc R U . . .
H63C H 0.753349 1.022912 0.401658 0.128 Uiso 1 1 calc R U . . .
C64 C 0.7003(4) 0.9501(8) 0.4816(4) 0.117(4) Uani 1 1 d . . . . .
H64A H 0.697340 0.906616 0.511080 0.140 Uiso 1 1 calc R U . . .
H64B H 0.674108 1.000969 0.486838 0.140 Uiso 1 1 calc R U . . .
H64C H 0.689527 0.920562 0.446996 0.140 Uiso 1 1 calc R U . . .
C65 C 0.7641(3) 1.1474(5) 0.5587(3) 0.070(2) Uani 1 1 d . . . . .
C66 C 0.7999(4) 1.2121(5) 0.5278(4) 0.096(3) Uani 1 1 d . . . . .
H66A H 0.841078 1.204002 0.538891 0.116 Uiso 1 1 calc R U . . .
H66B H 0.793815 1.200105 0.488947 0.116 Uiso 1 1 calc R U . . .
H66C H 0.788274 1.274196 0.535381 0.116 Uiso 1 1 calc R U . . .
C67 C 0.7725(5) 1.1686(7) 0.6201(3) 0.106(4) Uani 1 1 d . . . . .
C68 C 0.6991(4) 1.1587(8) 0.5420(5) 0.129(4) Uani 1 1 d . . . . .
H68A H 0.676447 1.116150 0.562435 0.155 Uiso 1 1 calc R U . . .
H68B H 0.687067 1.220581 0.549633 0.155 Uiso 1 1 calc R U . . .
H68C H 0.692608 1.146490 0.503199 0.155 Uiso 1 1 calc R U . . .
C69 C 0.6736(4) 0.7726(6) 0.6794(4) 0.088(3) Uani 1 1 d . . . . .
C70 C 0.6398(7) 0.7358(12) 0.7268(7) 0.225(10) Uani 1 1 d . . . . .
H70A H 0.615515 0.783860 0.740522 0.270 Uiso 1 1 calc R U . . .
H70B H 0.615236 0.685248 0.714064 0.270 Uiso 1 1 calc R U . . .
H70C H 0.667376 0.715008 0.755797 0.270 Uiso 1 1 calc R U . . .
C71 C 0.7086(6) 0.6967(9) 0.6614(8) 0.219(10) Uani 1 1 d . . . . .
H71A H 0.731108 0.716246 0.631136 0.263 Uiso 1 1 calc R U . . .
H71B H 0.735160 0.676544 0.691327 0.263 Uiso 1 1 calc R U . . .
H71C H 0.683020 0.646785 0.649595 0.263 Uiso 1 1 calc R U . . .
C72 C 0.6312(4) 0.8040(8) 0.6322(4) 0.113(4) Uani 1 1 d . . . . .
H72A H 0.607826 0.854627 0.644238 0.136 Uiso 1 1 calc R U . . .
H72B H 0.653348 0.823450 0.601728 0.136 Uiso 1 1 calc R U . . .
H72C H 0.605557 0.753939 0.620722 0.136 Uiso 1 1 calc R U . . .
C73 C 0.6868(4) 0.9473(9) 0.7448(5) 0.127(5) Uani 1 1 d . . . . .
C74 C 0.7284(5) 1.0370(7) 0.7474(5) 0.124(4) Uani 1 1 d . . . . .
C75 C 0.6839(6) 0.9198(15) 0.7996(5) 0.229(11) Uani 1 1 d . . . . .
H75A H 0.722906 0.904519 0.814663 0.275 Uiso 1 1 calc R U . . .
H75B H 0.668125 0.969205 0.820600 0.275 Uiso 1 1 calc R U . . .
H75C H 0.658659 0.866800 0.801375 0.275 Uiso 1 1 calc R U . . .
C76 C 0.6270(6) 0.9710(14) 0.7212(8) 0.321(17) Uani 1 1 d . . . . .
H76A H 0.629408 0.989803 0.683434 0.385 Uiso 1 1 calc R U . . .
H76B H 0.601675 0.918093 0.722736 0.385 Uiso 1 1 calc R U . . .
H76C H 0.611141 1.020498 0.741961 0.385 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N1 1.973(4) . ?
Fe1 Cl1 2.2853(14) . ?
Fe1 P1 2.4349(13) . ?
Fe1 P2 2.5015(13) . ?
Fe2 Fe3 1.616(6) . ?
Fe2 N2 1.958(4) . ?
Fe2 Cl2 2.252(2) . ?
Fe2 P3 2.4637(18) . ?
Fe2 P4 2.5031(19) . ?
Fe3 N2 2.251(7) . ?
Fe3 Cl3 2.268(13) . ?
Fe3 P4 2.356(6) . ?
Fe3 C74 2.510(13) . ?
Fe3 P3 2.711(6) . ?
P1 C21 1.846(5) . ?
P1 C23 1.880(5) . ?
P1 C27 1.884(5) . ?
P2 C22 1.848(5) . ?
P2 C31 1.880(5) . ?
P2 C35 1.891(5) . ?
P3 C59 1.827(5) . ?
P3 C65 1.862(8) . ?
P3 C61 1.880(7) . ?
P4 C73 1.825(9) . ?
P4 C60 1.850(6) . ?
P4 C69 1.854(7) . ?
N1 C1 1.393(6) . ?
N1 C12 1.403(6) . ?
N2 C50 1.383(6) . ?
N2 C39 1.385(6) . ?
C1 C2 1.408(6) . ?
C1 C6 1.414(7) . ?
C2 C3 1.390(7) . ?
C2 C21 1.511(7) . ?
C3 C4 1.406(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(8) . ?
C4 C13 1.534(7) . ?
C5 C6 1.409(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.431(7) . ?
C7 C8 1.395(6) . ?
C7 C12 1.401(6) . ?
C8 C9 1.380(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(7) . ?
C9 C17 1.542(7) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(6) . ?
C11 C22 1.514(7) . ?
C13 C16B 1.39(2) . ?
C13 C14A 1.425(13) . ?
C13 C15B 1.48(2) . ?
C13 C16A 1.535(14) . ?
C13 C15A 1.655(13) . ?
C13 C14B 1.672(18) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 C19 1.514(9) . ?
C17 C18 1.521(9) . ?
C17 C20 1.528(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(8) . ?
C23 C25 1.521(8) . ?
C23 C26 1.531(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 1.504(8) . ?
C27 C30 1.510(8) . ?
C27 C29 1.518(10) . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.528(9) . ?
C31 C34 1.531(8) . ?
C31 C32 1.535(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.521(8) . ?
C35 C37 1.532(8) . ?
C35 C38 1.548(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.407(7) . ?
C39 C40 1.412(7) . ?
C40 C41 1.365(7) . ?
C40 C59 1.517(7) . ?
C41 C42 1.409(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(7) . ?
C42 C51 1.532(7) . ?
C43 C44 1.386(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.446(7) . ?
C45 C46 1.400(7) . ?
C45 C50 1.416(7) . ?
C46 C47 1.388(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.409(8) . ?
C47 C55 1.533(7) . ?
C48 C49 1.384(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.411(7) . ?
C49 C60 1.510(7) . ?
C51 C52 1.513(9) . ?
C51 C53 1.532(8) . ?
C51 C54 1.535(9) . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.502(10) . ?
C55 C58 1.533(9) . ?
C55 C56 1.535(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C63 1.502(10) . ?
C61 C62 1.520(13) . ?
C61 C64 1.520(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.506(12) . ?
C65 C68 1.539(10) . ?
C65 C67 1.555(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.470(14) . ?
C69 C70 1.547(16) . ?
C69 C72 1.550(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C75 1.424(18) . ?
C73 C76 1.507(13) . ?
C73 C74 1.639(17) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
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
N1 Fe1 Cl1 118.30(12) . . ?
N1 Fe1 P1 97.17(11) . . ?
Cl1 Fe1 P1 111.54(5) . . ?
N1 Fe1 P2 88.40(11) . . ?
Cl1 Fe1 P2 108.30(5) . . ?
P1 Fe1 P2 130.67(5) . . ?
Fe3 Fe2 N2 77.4(2) . . ?
Fe3 Fe2 Cl2 172.1(2) . . ?
N2 Fe2 Cl2 105.02(15) . . ?
Fe3 Fe2 P3 80.4(2) . . ?
N2 Fe2 P3 97.65(13) . . ?
Cl2 Fe2 P3 106.43(8) . . ?
Fe3 Fe2 P4 65.7(2) . . ?
N2 Fe2 P4 95.53(13) . . ?
Cl2 Fe2 P4 106.47(9) . . ?
P3 Fe2 P4 139.80(7) . . ?
Fe2 Fe3 N2 58.1(2) . . ?
Fe2 Fe3 Cl3 157.6(6) . . ?
N2 Fe3 Cl3 143.4(5) . . ?
Fe2 Fe3 P4 75.6(2) . . ?
N2 Fe3 P4 92.3(2) . . ?
Cl3 Fe3 P4 103.8(4) . . ?
Fe2 Fe3 C74 136.9(4) . . ?
N2 Fe3 C74 99.3(4) . . ?
Cl3 Fe3 C74 58.5(5) . . ?
P4 Fe3 C74 68.8(3) . . ?
Fe2 Fe3 P3 63.62(19) . . ?
N2 Fe3 P3 84.2(2) . . ?
Cl3 Fe3 P3 106.0(5) . . ?
P4 Fe3 P3 133.8(2) . . ?
C74 Fe3 P3 157.2(4) . . ?
C21 P1 C23 104.8(2) . . ?
C21 P1 C27 102.3(2) . . ?
C23 P1 C27 112.8(2) . . ?
C21 P1 Fe1 102.43(15) . . ?
C23 P1 Fe1 114.46(18) . . ?
C27 P1 Fe1 117.71(18) . . ?
C22 P2 C31 103.7(2) . . ?
C22 P2 C35 105.3(2) . . ?
C31 P2 C35 111.5(2) . . ?
C22 P2 Fe1 92.20(15) . . ?
C31 P2 Fe1 115.22(18) . . ?
C35 P2 Fe1 123.94(17) . . ?
C59 P3 C65 106.1(3) . . ?
C59 P3 C61 103.8(3) . . ?
C65 P3 C61 111.0(3) . . ?
C59 P3 Fe2 92.29(19) . . ?
C65 P3 Fe2 124.1(3) . . ?
C61 P3 Fe2 114.9(2) . . ?
C59 P3 Fe3 107.3(2) . . ?
C65 P3 Fe3 88.3(3) . . ?
C61 P3 Fe3 136.8(3) . . ?
Fe2 P3 Fe3 35.98(13) . . ?
C73 P4 C60 106.6(4) . . ?
C73 P4 C69 112.4(5) . . ?
C60 P4 C69 105.4(4) . . ?
C73 P4 Fe3 87.5(5) . . ?
C60 P4 Fe3 107.8(2) . . ?
C69 P4 Fe3 133.9(4) . . ?
C73 P4 Fe2 126.1(5) . . ?
C60 P4 Fe2 91.64(19) . . ?
C69 P4 Fe2 110.5(3) . . ?
Fe3 P4 Fe2 38.69(15) . . ?
C1 N1 C12 104.9(4) . . ?
C1 N1 Fe1 126.3(3) . . ?
C12 N1 Fe1 124.5(3) . . ?
C50 N2 C39 105.4(4) . . ?
C50 N2 Fe2 127.6(3) . . ?
C39 N2 Fe2 126.2(3) . . ?
C50 N2 Fe3 109.0(3) . . ?
C39 N2 Fe3 114.8(3) . . ?
Fe2 N2 Fe3 44.46(17) . . ?
N1 C1 C2 127.5(4) . . ?
N1 C1 C6 111.5(4) . . ?
C2 C1 C6 120.8(4) . . ?
C3 C2 C1 116.7(5) . . ?
C3 C2 C21 119.7(4) . . ?
C1 C2 C21 122.8(4) . . ?
C2 C3 C4 123.5(5) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 C13 120.3(5) . . ?
C3 C4 C13 121.0(5) . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C7 134.6(5) . . ?
C1 C6 C7 105.5(4) . . ?
C8 C7 C12 120.4(4) . . ?
C8 C7 C6 132.7(4) . . ?
C12 C7 C6 106.8(4) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 118.0(4) . . ?
C8 C9 C17 123.5(5) . . ?
C10 C9 C17 118.4(5) . . ?
C11 C10 C9 123.7(4) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C11 C12 116.8(4) . . ?
C10 C11 C22 119.2(4) . . ?
C12 C11 C22 123.9(4) . . ?
C7 C12 C11 120.9(4) . . ?
C7 C12 N1 111.1(4) . . ?
C11 C12 N1 127.8(4) . . ?
C16B C13 C15B 117.2(17) . . ?
C16B C13 C4 109.9(9) . . ?
C14A C13 C4 112.7(6) . . ?
C15B C13 C4 109.2(9) . . ?
C14A C13 C16A 116.0(11) . . ?
C4 C13 C16A 108.7(7) . . ?
C14A C13 C15A 107.5(9) . . ?
C4 C13 C15A 110.0(6) . . ?
C16A C13 C15A 101.2(9) . . ?
C16B C13 C14B 106.3(14) . . ?
C15B C13 C14B 104.6(12) . . ?
C4 C13 C14B 109.3(7) . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C19 C17 C18 108.1(6) . . ?
C19 C17 C20 108.6(5) . . ?
C18 C17 C20 109.1(6) . . ?
C19 C17 C9 112.1(5) . . ?
C18 C17 C9 109.2(5) . . ?
C20 C17 C9 109.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 P1 118.0(3) . . ?
C2 C21 H21A 107.8 . . ?
P1 C21 H21A 107.8 . . ?
C2 C21 H21B 107.8 . . ?
P1 C21 H21B 107.8 . . ?
H21A C21 H21B 107.2 . . ?
C11 C22 P2 118.3(3) . . ?
C11 C22 H22A 107.7 . . ?
P2 C22 H22A 107.7 . . ?
C11 C22 H22B 107.7 . . ?
P2 C22 H22B 107.7 . . ?
H22A C22 H22B 107.1 . . ?
C24 C23 C25 109.0(5) . . ?
C24 C23 C26 109.8(5) . . ?
C25 C23 C26 108.4(5) . . ?
C24 C23 P1 110.1(4) . . ?
C25 C23 P1 106.0(3) . . ?
C26 C23 P1 113.4(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C30 108.2(6) . . ?
C28 C27 C29 107.7(7) . . ?
C30 C27 C29 110.4(7) . . ?
C28 C27 P1 106.7(4) . . ?
C30 C27 P1 114.3(4) . . ?
C29 C27 P1 109.2(4) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C34 107.5(5) . . ?
C33 C31 C32 107.8(5) . . ?
C34 C31 C32 109.7(5) . . ?
C33 C31 P2 108.7(4) . . ?
C34 C31 P2 107.8(4) . . ?
C32 C31 P2 115.1(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 108.7(5) . . ?
C36 C35 C38 107.7(5) . . ?
C37 C35 C38 109.2(4) . . ?
C36 C35 P2 108.3(3) . . ?
C37 C35 P2 112.4(4) . . ?
C38 C35 P2 110.3(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 C44 111.8(4) . . ?
N2 C39 C40 128.8(4) . . ?
C44 C39 C40 119.4(5) . . ?
C41 C40 C39 117.1(4) . . ?
C41 C40 C59 120.5(5) . . ?
C39 C40 C59 122.3(5) . . ?
C40 C41 C42 124.9(5) . . ?
C40 C41 H41 117.6 . . ?
C42 C41 H41 117.6 . . ?
C43 C42 C41 117.1(5) . . ?
C43 C42 C51 123.3(5) . . ?
C41 C42 C51 119.6(5) . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C39 121.5(4) . . ?
C43 C44 C45 132.8(4) . . ?
C39 C44 C45 105.7(4) . . ?
C46 C45 C50 121.3(5) . . ?
C46 C45 C44 133.3(5) . . ?
C50 C45 C44 105.4(4) . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 117.6(5) . . ?
C46 C47 C55 122.8(5) . . ?
C48 C47 C55 119.5(5) . . ?
C49 C48 C47 124.5(5) . . ?
C49 C48 H48 117.8 . . ?
C47 C48 H48 117.8 . . ?
C48 C49 C50 117.1(5) . . ?
C48 C49 C60 120.9(5) . . ?
C50 C49 C60 121.9(5) . . ?
N2 C50 C49 128.9(5) . . ?
N2 C50 C45 111.6(4) . . ?
C49 C50 C45 119.5(4) . . ?
C52 C51 C53 108.8(5) . . ?
C52 C51 C42 109.0(5) . . ?
C53 C51 C42 111.6(5) . . ?
C52 C51 C54 109.1(5) . . ?
C53 C51 C54 108.8(6) . . ?
C42 C51 C54 109.5(5) . . ?
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 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C47 112.2(5) . . ?
C57 C55 C58 109.7(6) . . ?
C47 C55 C58 108.8(5) . . ?
C57 C55 C56 109.3(6) . . ?
C47 C55 C56 109.2(5) . . ?
C58 C55 C56 107.5(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C40 C59 P3 116.9(4) . . ?
C40 C59 H59A 108.1 . . ?
P3 C59 H59A 108.1 . . ?
C40 C59 H59B 108.1 . . ?
P3 C59 H59B 108.1 . . ?
H59A C59 H59B 107.3 . . ?
C49 C60 P4 116.2(4) . . ?
C49 C60 H60A 108.2 . . ?
P4 C60 H60A 108.2 . . ?
C49 C60 H60B 108.2 . . ?
P4 C60 H60B 108.2 . . ?
H60A C60 H60B 107.4 . . ?
C63 C61 C62 106.8(8) . . ?
C63 C61 C64 109.5(7) . . ?
C62 C61 C64 107.2(8) . . ?
C63 C61 P3 115.9(6) . . ?
C62 C61 P3 108.8(5) . . ?
C64 C61 P3 108.3(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C68 110.5(7) . . ?
C66 C65 C67 109.2(8) . . ?
C68 C65 C67 107.7(8) . . ?
C66 C65 P3 113.8(6) . . ?
C68 C65 P3 109.2(7) . . ?
C67 C65 P3 106.2(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C71 C69 C70 105.9(12) . . ?
C71 C69 C72 109.6(10) . . ?
C70 C69 C72 110.8(9) . . ?
C71 C69 P4 110.2(7) . . ?
C70 C69 P4 112.9(8) . . ?
C72 C69 P4 107.6(6) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C75 C73 C76 110.0(13) . . ?
C75 C73 C74 104.8(11) . . ?
C76 C73 C74 110.3(13) . . ?
C75 C73 P4 117.3(11) . . ?
C76 C73 P4 109.1(7) . . ?
C74 C73 P4 105.1(8) . . ?
C73 C74 Fe3 86.6(6) . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 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
P3 Fe2 Fe3 N2 -100.14(14) . . . . ?
P4 Fe2 Fe3 N2 102.05(17) . . . . ?
N2 Fe2 Fe3 Cl3 166.7(13) . . . . ?
P3 Fe2 Fe3 Cl3 66.6(13) . . . . ?
P4 Fe2 Fe3 Cl3 -91.2(13) . . . . ?
N2 Fe2 Fe3 P4 -102.05(17) . . . . ?
P3 Fe2 Fe3 P4 157.81(13) . . . . ?
N2 Fe2 Fe3 C74 -67.3(6) . . . . ?
P3 Fe2 Fe3 C74 -167.5(6) . . . . ?
P4 Fe2 Fe3 C74 34.7(5) . . . . ?
N2 Fe2 Fe3 P3 100.14(14) . . . . ?
P4 Fe2 Fe3 P3 -157.81(14) . . . . ?
C12 N1 C1 C2 -172.3(4) . . . . ?
Fe1 N1 C1 C2 30.4(6) . . . . ?
C12 N1 C1 C6 3.4(5) . . . . ?
Fe1 N1 C1 C6 -154.0(3) . . . . ?
N1 C1 C2 C3 -175.4(4) . . . . ?
C6 C1 C2 C3 9.3(6) . . . . ?
N1 C1 C2 C21 15.0(7) . . . . ?
C6 C1 C2 C21 -160.3(4) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C21 C2 C3 C4 168.2(5) . . . . ?
C2 C3 C4 C5 -5.3(8) . . . . ?
C2 C3 C4 C13 174.5(5) . . . . ?
C3 C4 C5 C6 4.7(7) . . . . ?
C13 C4 C5 C6 -175.1(5) . . . . ?
C4 C5 C6 C1 2.6(7) . . . . ?
C4 C5 C6 C7 -179.9(5) . . . . ?
N1 C1 C6 C5 174.1(4) . . . . ?
C2 C1 C6 C5 -9.9(7) . . . . ?
N1 C1 C6 C7 -4.0(5) . . . . ?
C2 C1 C6 C7 171.9(4) . . . . ?
C5 C6 C7 C8 8.1(9) . . . . ?
C1 C6 C7 C8 -174.1(5) . . . . ?
C5 C6 C7 C12 -174.7(5) . . . . ?
C1 C6 C7 C12 3.0(5) . . . . ?
C12 C7 C8 C9 -2.6(7) . . . . ?
C6 C7 C8 C9 174.2(5) . . . . ?
C7 C8 C9 C10 2.7(7) . . . . ?
C7 C8 C9 C17 -176.5(4) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C17 C9 C10 C11 178.5(4) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C9 C10 C11 C22 174.4(4) . . . . ?
C8 C7 C12 C11 0.5(7) . . . . ?
C6 C7 C12 C11 -177.1(4) . . . . ?
C8 C7 C12 N1 176.5(4) . . . . ?
C6 C7 C12 N1 -1.1(5) . . . . ?
C10 C11 C12 C7 1.5(6) . . . . ?
C22 C11 C12 C7 -174.1(4) . . . . ?
C10 C11 C12 N1 -173.8(4) . . . . ?
C22 C11 C12 N1 10.6(7) . . . . ?
C1 N1 C12 C7 -1.3(5) . . . . ?
Fe1 N1 C12 C7 156.5(3) . . . . ?
C1 N1 C12 C11 174.3(4) . . . . ?
Fe1 N1 C12 C11 -27.8(6) . . . . ?
C5 C4 C13 C16B 111.7(16) . . . . ?
C3 C4 C13 C16B -68.1(16) . . . . ?
C5 C4 C13 C14A -62.1(11) . . . . ?
C3 C4 C13 C14A 118.1(10) . . . . ?
C5 C4 C13 C15B -118.6(12) . . . . ?
C3 C4 C13 C15B 61.7(13) . . . . ?
C5 C4 C13 C16A 68.0(10) . . . . ?
C3 C4 C13 C16A -111.8(10) . . . . ?
C5 C4 C13 C15A 177.9(7) . . . . ?
C3 C4 C13 C15A -1.9(9) . . . . ?
C5 C4 C13 C14B -4.6(10) . . . . ?
C3 C4 C13 C14B 175.6(9) . . . . ?
C8 C9 C17 C19 -2.0(7) . . . . ?
C10 C9 C17 C19 178.8(5) . . . . ?
C8 C9 C17 C18 117.8(6) . . . . ?
C10 C9 C17 C18 -61.4(7) . . . . ?
C8 C9 C17 C20 -122.8(6) . . . . ?
C10 C9 C17 C20 58.1(6) . . . . ?
C3 C2 C21 P1 133.5(4) . . . . ?
C1 C2 C21 P1 -57.2(6) . . . . ?
C23 P1 C21 C2 -75.0(4) . . . . ?
C27 P1 C21 C2 167.2(4) . . . . ?
Fe1 P1 C21 C2 44.8(4) . . . . ?
C10 C11 C22 P2 143.6(4) . . . . ?
C12 C11 C22 P2 -41.0(6) . . . . ?
C31 P2 C22 C11 -180.0(4) . . . . ?
C35 P2 C22 C11 -62.8(4) . . . . ?
Fe1 P2 C22 C11 63.4(3) . . . . ?
C21 P1 C23 C24 -174.7(5) . . . . ?
C27 P1 C23 C24 -64.2(5) . . . . ?
Fe1 P1 C23 C24 73.9(5) . . . . ?
C21 P1 C23 C25 67.5(4) . . . . ?
C27 P1 C23 C25 178.0(4) . . . . ?
Fe1 P1 C23 C25 -43.8(4) . . . . ?
C21 P1 C23 C26 -51.2(5) . . . . ?
C27 P1 C23 C26 59.3(5) . . . . ?
Fe1 P1 C23 C26 -162.6(4) . . . . ?
C21 P1 C27 C28 -69.7(5) . . . . ?
C23 P1 C27 C28 178.4(5) . . . . ?
Fe1 P1 C27 C28 41.7(5) . . . . ?
C21 P1 C27 C30 49.9(5) . . . . ?
C23 P1 C27 C30 -62.1(6) . . . . ?
Fe1 P1 C27 C30 161.3(5) . . . . ?
C21 P1 C27 C29 174.1(7) . . . . ?
C23 P1 C27 C29 62.2(7) . . . . ?
Fe1 P1 C27 C29 -74.5(7) . . . . ?
C22 P2 C31 C33 -45.2(4) . . . . ?
C35 P2 C31 C33 -158.0(4) . . . . ?
Fe1 P2 C31 C33 53.9(4) . . . . ?
C22 P2 C31 C34 -161.4(4) . . . . ?
C35 P2 C31 C34 85.7(5) . . . . ?
Fe1 P2 C31 C34 -62.3(4) . . . . ?
C22 P2 C31 C32 75.8(5) . . . . ?
C35 P2 C31 C32 -37.1(5) . . . . ?
Fe1 P2 C31 C32 174.9(4) . . . . ?
C22 P2 C35 C36 81.9(4) . . . . ?
C31 P2 C35 C36 -166.3(4) . . . . ?
Fe1 P2 C35 C36 -21.5(5) . . . . ?
C22 P2 C35 C37 -38.2(4) . . . . ?
C31 P2 C35 C37 73.6(5) . . . . ?
Fe1 P2 C35 C37 -141.6(4) . . . . ?
C22 P2 C35 C38 -160.4(4) . . . . ?
C31 P2 C35 C38 -48.6(5) . . . . ?
Fe1 P2 C35 C38 96.2(4) . . . . ?
C50 N2 C39 C44 -1.6(5) . . . . ?
Fe2 N2 C39 C44 168.9(3) . . . . ?
Fe3 N2 C39 C44 118.4(4) . . . . ?
C50 N2 C39 C40 176.8(5) . . . . ?
Fe2 N2 C39 C40 -12.7(7) . . . . ?
Fe3 N2 C39 C40 -63.2(6) . . . . ?
N2 C39 C40 C41 -179.9(5) . . . . ?
C44 C39 C40 C41 -1.6(7) . . . . ?
N2 C39 C40 C59 -3.6(8) . . . . ?
C44 C39 C40 C59 174.7(5) . . . . ?
C39 C40 C41 C42 -0.5(8) . . . . ?
C59 C40 C41 C42 -176.8(5) . . . . ?
C40 C41 C42 C43 1.8(8) . . . . ?
C40 C41 C42 C51 -179.1(5) . . . . ?
C41 C42 C43 C44 -1.0(7) . . . . ?
C51 C42 C43 C44 -180.0(5) . . . . ?
C42 C43 C44 C39 -1.1(7) . . . . ?
C42 C43 C44 C45 178.5(5) . . . . ?
N2 C39 C44 C43 -179.0(4) . . . . ?
C40 C39 C44 C43 2.4(7) . . . . ?
N2 C39 C44 C45 1.3(5) . . . . ?
C40 C39 C44 C45 -177.3(4) . . . . ?
C43 C44 C45 C46 0.5(9) . . . . ?
C39 C44 C45 C46 -179.8(5) . . . . ?
C43 C44 C45 C50 179.9(5) . . . . ?
C39 C44 C45 C50 -0.4(5) . . . . ?
C50 C45 C46 C47 -0.2(7) . . . . ?
C44 C45 C46 C47 179.2(5) . . . . ?
C45 C46 C47 C48 1.2(7) . . . . ?
C45 C46 C47 C55 179.2(5) . . . . ?
C46 C47 C48 C49 -1.6(8) . . . . ?
C55 C47 C48 C49 -179.7(5) . . . . ?
C47 C48 C49 C50 0.8(8) . . . . ?
C47 C48 C49 C60 178.1(5) . . . . ?
C39 N2 C50 C49 -179.1(5) . . . . ?
Fe2 N2 C50 C49 10.6(7) . . . . ?
Fe3 N2 C50 C49 57.1(6) . . . . ?
C39 N2 C50 C45 1.3(5) . . . . ?
Fe2 N2 C50 C45 -169.0(3) . . . . ?
Fe3 N2 C50 C45 -122.5(4) . . . . ?
C48 C49 C50 N2 -179.2(5) . . . . ?
C60 C49 C50 N2 3.5(8) . . . . ?
C48 C49 C50 C45 0.3(7) . . . . ?
C60 C49 C50 C45 -176.9(5) . . . . ?
C46 C45 C50 N2 179.0(4) . . . . ?
C44 C45 C50 N2 -0.5(5) . . . . ?
C46 C45 C50 C49 -0.7(7) . . . . ?
C44 C45 C50 C49 179.8(4) . . . . ?
C43 C42 C51 C52 113.9(6) . . . . ?
C41 C42 C51 C52 -65.1(6) . . . . ?
C43 C42 C51 C53 -6.3(8) . . . . ?
C41 C42 C51 C53 174.7(5) . . . . ?
C43 C42 C51 C54 -126.8(6) . . . . ?
C41 C42 C51 C54 54.2(7) . . . . ?
C46 C47 C55 C57 4.7(8) . . . . ?
C48 C47 C55 C57 -177.4(6) . . . . ?
C46 C47 C55 C58 -116.9(6) . . . . ?
C48 C47 C55 C58 61.0(7) . . . . ?
C46 C47 C55 C56 126.0(6) . . . . ?
C48 C47 C55 C56 -56.1(7) . . . . ?
C41 C40 C59 P3 -127.9(5) . . . . ?
C39 C40 C59 P3 56.0(6) . . . . ?
C65 P3 C59 C40 60.2(5) . . . . ?
C61 P3 C59 C40 177.3(5) . . . . ?
Fe2 P3 C59 C40 -66.4(4) . . . . ?
Fe3 P3 C59 C40 -33.1(5) . . . . ?
C48 C49 C60 P4 127.0(5) . . . . ?
C50 C49 C60 P4 -55.9(6) . . . . ?
C73 P4 C60 C49 -60.4(7) . . . . ?
C69 P4 C60 C49 179.9(5) . . . . ?
Fe3 P4 C60 C49 32.3(5) . . . . ?
Fe2 P4 C60 C49 68.1(4) . . . . ?
C59 P3 C61 C63 -77.4(7) . . . . ?
C65 P3 C61 C63 36.2(8) . . . . ?
Fe2 P3 C61 C63 -176.6(6) . . . . ?
Fe3 P3 C61 C63 147.3(6) . . . . ?
C59 P3 C61 C62 42.8(7) . . . . ?
C65 P3 C61 C62 156.5(7) . . . . ?
Fe2 P3 C61 C62 -56.4(7) . . . . ?
Fe3 P3 C61 C62 -92.4(7) . . . . ?
C59 P3 C61 C64 159.1(6) . . . . ?
C65 P3 C61 C64 -87.3(7) . . . . ?
Fe2 P3 C61 C64 59.8(7) . . . . ?
Fe3 P3 C61 C64 23.8(8) . . . . ?
C59 P3 C65 C66 40.5(6) . . . . ?
C61 P3 C65 C66 -71.7(6) . . . . ?
Fe2 P3 C65 C66 144.8(5) . . . . ?
Fe3 P3 C65 C66 148.0(6) . . . . ?
C59 P3 C65 C68 164.5(6) . . . . ?
C61 P3 C65 C68 52.3(7) . . . . ?
Fe2 P3 C65 C68 -91.2(6) . . . . ?
Fe3 P3 C65 C68 -88.0(6) . . . . ?
C59 P3 C65 C67 -79.6(7) . . . . ?
C61 P3 C65 C67 168.2(6) . . . . ?
Fe2 P3 C65 C67 24.6(7) . . . . ?
Fe3 P3 C65 C67 27.9(6) . . . . ?
C73 P4 C69 C71 -158.1(11) . . . . ?
C60 P4 C69 C71 -42.3(11) . . . . ?
Fe3 P4 C69 C71 92.6(11) . . . . ?
Fe2 P4 C69 C71 55.4(11) . . . . ?
C73 P4 C69 C70 -40.0(11) . . . . ?
C60 P4 C69 C70 75.8(10) . . . . ?
Fe3 P4 C69 C70 -149.3(9) . . . . ?
Fe2 P4 C69 C70 173.5(9) . . . . ?
C73 P4 C69 C72 82.5(8) . . . . ?
C60 P4 C69 C72 -161.7(6) . . . . ?
Fe3 P4 C69 C72 -26.8(9) . . . . ?
Fe2 P4 C69 C72 -64.0(7) . . . . ?
C60 P4 C73 C75 -39.5(12) . . . . ?
C69 P4 C73 C75 75.6(11) . . . . ?
Fe3 P4 C73 C75 -147.3(11) . . . . ?
Fe2 P4 C73 C75 -144.2(10) . . . . ?
C60 P4 C73 C76 -165.3(13) . . . . ?
C69 P4 C73 C76 -50.3(15) . . . . ?
Fe3 P4 C73 C76 86.9(14) . . . . ?
Fe2 P4 C73 C76 90.0(14) . . . . ?
C60 P4 C73 C74 76.4(8) . . . . ?
C69 P4 C73 C74 -168.5(7) . . . . ?
Fe3 P4 C73 C74 -31.4(7) . . . . ?
Fe2 P4 C73 C74 -28.3(8) . . . . ?
C75 C73 C74 Fe3 153.5(8) . . . . ?
C76 C73 C74 Fe3 -88.1(10) . . . . ?
P4 C73 C74 Fe3 29.3(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 1546204'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H86 Cl Fe N P2'
_chemical_formula_moiety         'C62 H86 Cl Fe N P2'
_chemical_formula_weight         998.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.7043(3)
_cell_length_b                   25.1225(5)
_cell_length_c                   19.9855(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.203(7)
_cell_angle_gamma                90.0000
_cell_volume                     5867.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43278
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152.00
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.981

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            56900
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13427
_reflns_number_gt                10145
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1274
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13427
_refine_ls_number_parameters     604
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0578P)²+5.0383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.53487(3) 0.18063(2) 0.64156(2) 0.02574(10) Uani 1 1 d . . . . .
Cl1 Cl 0.39646(7) 0.23503(3) 0.67819(4) 0.0476(2) Uani 1 1 d . . . . .
P1 P 0.49167(5) 0.09161(3) 0.68295(3) 0.02510(14) Uani 1 1 d . . . . .
P2 P 0.60642(5) 0.22370(2) 0.54244(3) 0.02387(14) Uani 1 1 d . . . . .
N1 N 0.67628(18) 0.19253(8) 0.70058(9) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.7145(2) 0.16296(9) 0.75491(12) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.6605(2) 0.12105(10) 0.78736(12) 0.0271(5) Uani 1 1 d . . . . .
C3 C 0.7222(2) 0.09605(10) 0.83987(12) 0.0302(6) Uani 1 1 d . . . . .
H3 H 0.686567 0.067590 0.862091 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8340(2) 0.11036(10) 0.86206(12) 0.0286(5) Uani 1 1 d . . . . .
C5 C 0.8855(2) 0.15238(10) 0.83032(12) 0.0287(5) Uani 1 1 d . . . . .
H5 H 0.960673 0.163362 0.844512 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8262(2) 0.17841(10) 0.77739(12) 0.0274(5) Uani 1 1 d . . . . .
C7 C 0.8544(2) 0.22286(9) 0.73536(12) 0.0261(5) Uani 1 1 d . . . . .
C8 C 0.9511(2) 0.25534(10) 0.73363(12) 0.0280(5) Uani 1 1 d . . . . .
H8 H 1.015201 0.249373 0.764009 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9529(2) 0.29623(10) 0.68741(12) 0.0277(5) Uani 1 1 d . . . . .
C10 C 0.8578(2) 0.30251(10) 0.64233(12) 0.0296(5) Uani 1 1 d . . . . .
H10 H 0.859993 0.330374 0.610286 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7605(2) 0.27080(9) 0.64127(12) 0.0259(5) Uani 1 1 d . . . . .
C12 C 0.7587(2) 0.23045(9) 0.69045(12) 0.0263(5) Uani 1 1 d . . . . .
C13 C 0.8936(3) 0.07989(11) 0.92103(13) 0.0359(6) Uani 1 1 d . . . . .
C14 C 0.8225(3) 0.08548(15) 0.98279(14) 0.0541(9) Uani 1 1 d . . . . .
H14A H 0.744688 0.072412 0.972099 0.065 Uiso 1 1 calc R U . . .
H14B H 0.857841 0.064593 1.019822 0.065 Uiso 1 1 calc R U . . .
H14C H 0.819400 0.123018 0.995916 0.065 Uiso 1 1 calc R U . . .
C15 C 1.0142(3) 0.10024(13) 0.93797(16) 0.0517(8) Uani 1 1 d . . . . .
H15A H 1.059979 0.096742 0.898625 0.062 Uiso 1 1 calc R U . . .
H15B H 1.010915 0.137763 0.951149 0.062 Uiso 1 1 calc R U . . .
H15C H 1.049356 0.079338 0.975055 0.062 Uiso 1 1 calc R U . . .
C16 C 0.9008(3) 0.02052(11) 0.90301(16) 0.0480(8) Uani 1 1 d . . . . .
H16A H 0.823769 0.006738 0.891942 0.058 Uiso 1 1 calc R U . . .
H16B H 0.947892 0.016183 0.864325 0.058 Uiso 1 1 calc R U . . .
H16C H 0.935507 0.000800 0.941287 0.058 Uiso 1 1 calc R U . . .
C17 C 1.0545(2) 0.33476(11) 0.68375(13) 0.0352(6) Uani 1 1 d . . . . .
C18 C 1.0134(3) 0.39188(12) 0.6915(2) 0.0573(10) Uani 1 1 d . . . . .
H18A H 0.953606 0.399710 0.656600 0.069 Uiso 1 1 calc R U . . .
H18B H 0.982421 0.396315 0.735709 0.069 Uiso 1 1 calc R U . . .
H18C H 1.077781 0.416348 0.687169 0.069 Uiso 1 1 calc R U . . .
C19 C 1.1069(3) 0.32846(19) 0.61618(17) 0.0707(12) Uani 1 1 d . . . . .
H19A H 1.048585 0.335532 0.580177 0.085 Uiso 1 1 calc R U . . .
H19B H 1.170187 0.353723 0.613023 0.085 Uiso 1 1 calc R U . . .
H19C H 1.135742 0.292070 0.611837 0.085 Uiso 1 1 calc R U . . .
C20 C 1.1470(3) 0.32354(13) 0.73830(16) 0.0453(7) Uani 1 1 d . . . . .
H20A H 1.115002 0.327382 0.782325 0.054 Uiso 1 1 calc R U . . .
H20B H 1.175582 0.287181 0.733282 0.054 Uiso 1 1 calc R U . . .
H20C H 1.210027 0.348835 0.734468 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6640(2) 0.28178(9) 0.59041(12) 0.0262(5) Uani 1 1 d . . . . .
H21A H 0.690559 0.308339 0.558158 0.031 Uiso 1 1 calc R U . . .
H21B H 0.600488 0.298209 0.613824 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5373(2) 0.10513(10) 0.77165(11) 0.0279(5) Uani 1 1 d . . . . .
H22A H 0.487910 0.133802 0.787974 0.033 Uiso 1 1 calc R U . . .
H22B H 0.521880 0.072787 0.797966 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7270(2) 0.19724(10) 0.49437(12) 0.0283(5) Uani 1 1 d . . . . .
C24 C 0.7894(2) 0.23988(11) 0.45397(14) 0.0358(6) Uani 1 1 d . . . . .
H24A H 0.734190 0.257426 0.421761 0.043 Uiso 1 1 calc R U . . .
H24B H 0.822409 0.267389 0.484824 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8856(3) 0.21360(12) 0.41580(16) 0.0463(8) Uani 1 1 d . . . . .
H25 H 0.924135 0.241306 0.389077 0.056 Uiso 1 1 calc R U . . .
C26 C 0.9725(3) 0.18931(13) 0.46650(18) 0.0502(8) Uani 1 1 d . . . . .
H26A H 1.036013 0.173167 0.442831 0.060 Uiso 1 1 calc R U . . .
H26B H 1.004763 0.217418 0.496705 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9147(3) 0.14702(12) 0.50724(16) 0.0431(7) Uani 1 1 d . . . . .
H27 H 0.972002 0.131216 0.540543 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8175(2) 0.17281(11) 0.54440(14) 0.0344(6) Uani 1 1 d . . . . .
H28A H 0.849339 0.200950 0.574712 0.041 Uiso 1 1 calc R U . . .
H28B H 0.781010 0.145646 0.572050 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8361(3) 0.17104(13) 0.36897(16) 0.0494(8) Uani 1 1 d . . . . .
H29A H 0.897761 0.155240 0.343399 0.059 Uiso 1 1 calc R U . . .
H29B H 0.778835 0.187043 0.336663 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7795(3) 0.12759(12) 0.40977(15) 0.0425(7) Uani 1 1 d . . . . .
H30 H 0.748526 0.099094 0.378868 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8680(3) 0.10364(12) 0.46006(16) 0.0441(7) Uani 1 1 d . . . . .
H31A H 0.832115 0.075246 0.486103 0.053 Uiso 1 1 calc R U . . .
H31B H 0.931183 0.087644 0.436006 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6813(2) 0.15210(11) 0.44725(13) 0.0329(6) Uani 1 1 d . . . . .
H32A H 0.644871 0.124233 0.473866 0.040 Uiso 1 1 calc R U . . .
H32B H 0.622673 0.166573 0.414549 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4859(2) 0.25037(10) 0.48497(11) 0.0263(5) Uani 1 1 d . . . . .
C34 C 0.5177(2) 0.27006(11) 0.41483(12) 0.0331(6) Uani 1 1 d . . . . .
H34A H 0.570997 0.300589 0.419844 0.040 Uiso 1 1 calc R U . . .
H34B H 0.556600 0.241188 0.391209 0.040 Uiso 1 1 calc R U . . .
C35 C 0.4087(3) 0.28710(12) 0.37354(13) 0.0396(7) Uani 1 1 d . . . . .
H35 H 0.430005 0.299223 0.328249 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3517(3) 0.33310(12) 0.40908(14) 0.0430(7) Uani 1 1 d . . . . .
H36A H 0.405012 0.363632 0.413733 0.052 Uiso 1 1 calc R U . . .
H36B H 0.282361 0.344808 0.382425 0.052 Uiso 1 1 calc R U . . .
C37 C 0.3192(2) 0.31448(11) 0.47817(14) 0.0380(6) Uani 1 1 d . . . . .
H37 H 0.281918 0.344435 0.501647 0.046 Uiso 1 1 calc R U . . .
C38 C 0.4274(2) 0.29713(10) 0.51934(12) 0.0313(6) Uani 1 1 d . . . . .
H38A H 0.406860 0.286219 0.564725 0.038 Uiso 1 1 calc R U . . .
H38B H 0.481207 0.327481 0.524131 0.038 Uiso 1 1 calc R U . . .
C39 C 0.2358(2) 0.26770(12) 0.47064(16) 0.0422(7) Uani 1 1 d . . . . .
H39A H 0.214460 0.255615 0.515414 0.051 Uiso 1 1 calc R U . . .
H39B H 0.165237 0.279087 0.444926 0.051 Uiso 1 1 calc R U . . .
C40 C 0.2921(2) 0.22204(12) 0.43414(14) 0.0391(6) Uani 1 1 d . . . . .
H40 H 0.237176 0.191639 0.428743 0.047 Uiso 1 1 calc R U . . .
C41 C 0.3262(3) 0.24037(13) 0.36546(14) 0.0446(7) Uani 1 1 d . . . . .
H41A H 0.363337 0.210713 0.342307 0.053 Uiso 1 1 calc R U . . .
H41B H 0.257282 0.251246 0.337894 0.053 Uiso 1 1 calc R U . . .
C42 C 0.3992(2) 0.20397(11) 0.47570(13) 0.0310(6) Uani 1 1 d . . . . .
H42A H 0.435460 0.173923 0.452837 0.037 Uiso 1 1 calc R U . . .
H42B H 0.377218 0.191402 0.520130 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5791(2) 0.03268(10) 0.65889(12) 0.0261(5) Uani 1 1 d . . . . .
C44 C 0.6942(2) 0.05584(11) 0.63753(13) 0.0328(6) Uani 1 1 d . . . . .
H44A H 0.679692 0.080366 0.599227 0.039 Uiso 1 1 calc R U . . .
H44B H 0.730749 0.076432 0.675142 0.039 Uiso 1 1 calc R U . . .
C45 C 0.7752(2) 0.01122(12) 0.61740(14) 0.0374(6) Uani 1 1 d . . . . .
H45 H 0.849138 0.027077 0.604487 0.045 Uiso 1 1 calc R U . . .
C46 C 0.7976(2) -0.02626(12) 0.67691(15) 0.0415(7) Uani 1 1 d . . . . .
H46A H 0.833628 -0.006402 0.715327 0.050 Uiso 1 1 calc R U . . .
H46B H 0.850398 -0.055013 0.664704 0.050 Uiso 1 1 calc R U . . .
C47 C 0.6834(2) -0.05025(11) 0.69640(14) 0.0384(6) Uani 1 1 d . . . . .
H47 H 0.698254 -0.075276 0.734819 0.046 Uiso 1 1 calc R U . . .
C48 C 0.6036(2) -0.00621(10) 0.71761(12) 0.0298(5) Uani 1 1 d . . . . .
H48A H 0.639409 0.013219 0.756454 0.036 Uiso 1 1 calc R U . . .
H48B H 0.530957 -0.021928 0.731317 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7206(3) -0.01942(12) 0.55823(14) 0.0408(7) Uani 1 1 d . . . . .
H49A H 0.772179 -0.048413 0.545242 0.049 Uiso 1 1 calc R U . . .
H49B H 0.707509 0.004682 0.519364 0.049 Uiso 1 1 calc R U . . .
C50 C 0.6058(2) -0.04288(11) 0.57841(14) 0.0364(6) Uani 1 1 d . . . . .
H50 H 0.569361 -0.063052 0.539717 0.044 Uiso 1 1 calc R U . . .
C51 C 0.6285(3) -0.08069(11) 0.63769(15) 0.0411(7) Uani 1 1 d . . . . .
H51A H 0.555575 -0.096654 0.650570 0.049 Uiso 1 1 calc R U . . .
H51B H 0.679797 -0.109820 0.624755 0.049 Uiso 1 1 calc R U . . .
C52 C 0.5264(2) 0.00226(10) 0.59781(13) 0.0321(6) Uani 1 1 d . . . . .
H52A H 0.451259 -0.012594 0.608617 0.039 Uiso 1 1 calc R U . . .
H52B H 0.513915 0.027029 0.559560 0.039 Uiso 1 1 calc R U . . .
C53 C 0.3356(2) 0.07477(10) 0.68726(12) 0.0296(5) Uani 1 1 d . . . . .
C54 C 0.3101(2) 0.01813(12) 0.71186(17) 0.0428(7) Uani 1 1 d . . . . .
H54A H 0.344041 0.013231 0.757952 0.051 Uiso 1 1 calc R U . . .
H54B H 0.344950 -0.008327 0.682444 0.051 Uiso 1 1 calc R U . . .
C55 C 0.1796(3) 0.00934(14) 0.7110(2) 0.0582(9) Uani 1 1 d . . . . .
H55 H 0.163707 -0.027701 0.726295 0.070 Uiso 1 1 calc R U . . .
C56 C 0.1257(3) 0.04875(16) 0.75718(19) 0.0632(10) Uani 1 1 d . . . . .
H56A H 0.157500 0.043625 0.803677 0.076 Uiso 1 1 calc R U . . .
H56B H 0.042020 0.042842 0.756485 0.076 Uiso 1 1 calc R U . . .
C57 C 0.1503(3) 0.10516(14) 0.73397(16) 0.0481(8) Uani 1 1 d . . . . .
H57 H 0.116075 0.131198 0.764964 0.058 Uiso 1 1 calc R U . . .
C58 C 0.2800(2) 0.11374(12) 0.73505(14) 0.0387(7) Uani 1 1 d . . . . .
H58A H 0.313433 0.108421 0.781166 0.046 Uiso 1 1 calc R U . . .
H58B H 0.296262 0.150757 0.721474 0.046 Uiso 1 1 calc R U . . .
C59 C 0.0971(3) 0.11310(14) 0.66336(17) 0.0501(8) Uani 1 1 d . . . . .
H59A H 0.111489 0.149841 0.648004 0.060 Uiso 1 1 calc R U . . .
H59B H 0.013310 0.107575 0.663047 0.060 Uiso 1 1 calc R U . . .
C60 C 0.1506(2) 0.07286(14) 0.61633(16) 0.0479(8) Uani 1 1 d . . . . .
H60 H 0.115720 0.077520 0.569878 0.057 Uiso 1 1 calc R U . . .
C61 C 0.1295(3) 0.01676(14) 0.6397(2) 0.0599(10) Uani 1 1 d . . . . .
H61A H 0.165274 -0.008845 0.609561 0.072 Uiso 1 1 calc R U . . .
H61B H 0.046207 0.009648 0.638061 0.072 Uiso 1 1 calc R U . . .
C62 C 0.2797(2) 0.08320(12) 0.61628(13) 0.0362(6) Uani 1 1 d . . . . .
H62A H 0.293549 0.120132 0.601445 0.043 Uiso 1 1 calc R U . . .
H62B H 0.314603 0.058646 0.584474 0.043 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N1 2.000(2) . ?
Fe1 Cl1 2.2716(8) . ?
Fe1 P2 2.4459(7) . ?
Fe1 P1 2.4471(7) . ?
P1 C22 1.854(2) . ?
P1 C43 1.877(3) . ?
P1 C53 1.882(3) . ?
P2 C21 1.852(2) . ?
P2 C23 1.873(3) . ?
P2 C33 1.891(2) . ?
N1 C1 1.370(3) . ?
N1 C12 1.379(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.390(3) . ?
C2 C22 1.512(3) . ?
C3 C4 1.405(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C13 1.539(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.446(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.409(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(4) . ?
C9 C17 1.538(4) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(3) . ?
C11 C21 1.502(3) . ?
C13 C15 1.522(4) . ?
C13 C14 1.533(4) . ?
C13 C16 1.538(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.520(4) . ?
C17 C19 1.523(4) . ?
C17 C18 1.524(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.543(4) . ?
C23 C24 1.549(3) . ?
C23 C32 1.550(4) . ?
C24 C25 1.543(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C29 1.514(5) . ?
C25 C26 1.523(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.520(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C31 1.523(4) . ?
C27 C28 1.536(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.535(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.526(4) . ?
C30 C32 1.535(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.541(4) . ?
C33 C42 1.550(3) . ?
C33 C34 1.551(3) . ?
C34 C35 1.541(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C41 1.522(4) . ?
C35 C36 1.529(4) . ?
C35 H35 1.0000 . ?
C36 C37 1.526(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C39 1.530(4) . ?
C37 C38 1.534(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.528(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.522(4) . ?
C40 C42 1.534(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C52 1.540(3) . ?
C43 C48 1.542(3) . ?
C43 C44 1.549(4) . ?
C44 C45 1.536(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C49 1.521(4) . ?
C45 C46 1.528(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.536(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C51 1.514(4) . ?
C47 C48 1.524(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.541(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.530(4) . ?
C50 C52 1.530(4) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C58 1.537(4) . ?
C53 C54 1.540(4) . ?
C53 C62 1.543(4) . ?
C54 C55 1.543(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.515(5) . ?
C55 C61 1.522(5) . ?
C55 H55 1.0000 . ?
C56 C57 1.524(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C59 1.524(5) . ?
C57 C58 1.532(4) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.538(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.509(5) . ?
C60 C62 1.533(4) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 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
N1 Fe1 Cl1 107.55(7) . . ?
N1 Fe1 P2 95.85(6) . . ?
Cl1 Fe1 P2 106.11(3) . . ?
N1 Fe1 P1 96.72(6) . . ?
Cl1 Fe1 P1 106.04(3) . . ?
P2 Fe1 P1 139.87(3) . . ?
C22 P1 C43 104.92(11) . . ?
C22 P1 C53 103.05(11) . . ?
C43 P1 C53 112.26(11) . . ?
C22 P1 Fe1 95.84(8) . . ?
C43 P1 Fe1 120.55(8) . . ?
C53 P1 Fe1 116.12(9) . . ?
C21 P2 C23 106.41(12) . . ?
C21 P2 C33 105.82(11) . . ?
C23 P2 C33 111.84(11) . . ?
C21 P2 Fe1 93.45(8) . . ?
C23 P2 Fe1 124.08(8) . . ?
C33 P2 Fe1 111.79(8) . . ?
C1 N1 C12 106.9(2) . . ?
C1 N1 Fe1 127.52(16) . . ?
C12 N1 Fe1 125.41(15) . . ?
N1 C1 C2 129.5(2) . . ?
N1 C1 C6 111.0(2) . . ?
C2 C1 C6 119.4(2) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 C22 119.1(2) . . ?
C1 C2 C22 123.4(2) . . ?
C2 C3 C4 123.9(2) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C13 122.6(2) . . ?
C3 C4 C13 119.2(2) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 C7 133.0(2) . . ?
C1 C6 C7 105.3(2) . . ?
C8 C7 C12 121.4(2) . . ?
C8 C7 C6 132.6(2) . . ?
C12 C7 C6 106.0(2) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.2(2) . . ?
C8 C9 C17 122.7(2) . . ?
C10 C9 C17 119.1(2) . . ?
C11 C10 C9 124.5(2) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C10 C11 C12 116.4(2) . . ?
C10 C11 C21 119.3(2) . . ?
C12 C11 C21 124.3(2) . . ?
N1 C12 C7 110.5(2) . . ?
N1 C12 C11 129.4(2) . . ?
C7 C12 C11 119.9(2) . . ?
C15 C13 C14 109.2(3) . . ?
C15 C13 C16 108.4(3) . . ?
C14 C13 C16 108.5(3) . . ?
C15 C13 C4 112.2(2) . . ?
C14 C13 C4 109.1(2) . . ?
C16 C13 C4 109.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C19 108.1(3) . . ?
C20 C17 C18 108.5(2) . . ?
C19 C17 C18 109.5(3) . . ?
C20 C17 C9 111.8(2) . . ?
C19 C17 C9 109.1(2) . . ?
C18 C17 C9 109.8(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 P2 116.33(17) . . ?
C11 C21 H21A 108.2 . . ?
P2 C21 H21A 108.2 . . ?
C11 C21 H21B 108.2 . . ?
P2 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C2 C22 P1 117.86(17) . . ?
C2 C22 H22A 107.8 . . ?
P1 C22 H22A 107.8 . . ?
C2 C22 H22B 107.8 . . ?
P1 C22 H22B 107.8 . . ?
H22A C22 H22B 107.2 . . ?
C28 C23 C24 106.6(2) . . ?
C28 C23 C32 107.7(2) . . ?
C24 C23 C32 110.2(2) . . ?
C28 C23 P2 108.58(17) . . ?
C24 C23 P2 114.38(18) . . ?
C32 C23 P2 109.08(17) . . ?
C25 C24 C23 109.9(2) . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C29 C25 C26 110.3(3) . . ?
C29 C25 C24 110.1(3) . . ?
C26 C25 C24 108.7(3) . . ?
C29 C25 H25 109.2 . . ?
C26 C25 H25 109.2 . . ?
C24 C25 H25 109.2 . . ?
C27 C26 C25 109.6(2) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C26 C27 C31 108.9(3) . . ?
C26 C27 C28 109.1(2) . . ?
C31 C27 C28 110.5(2) . . ?
C26 C27 H27 109.4 . . ?
C31 C27 H27 109.4 . . ?
C28 C27 H27 109.4 . . ?
C27 C28 C23 110.8(2) . . ?
C27 C28 H28A 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C25 C29 C30 109.6(2) . . ?
C25 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
C25 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C32 109.6(2) . . ?
C31 C30 C29 109.4(3) . . ?
C32 C30 C29 109.4(2) . . ?
C31 C30 H30 109.5 . . ?
C32 C30 H30 109.5 . . ?
C29 C30 H30 109.5 . . ?
C27 C31 C30 109.5(2) . . ?
C27 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
C27 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C30 C32 C23 110.3(2) . . ?
C30 C32 H32A 109.6 . . ?
C23 C32 H32A 109.6 . . ?
C30 C32 H32B 109.6 . . ?
C23 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C38 C33 C42 108.8(2) . . ?
C38 C33 C34 107.1(2) . . ?
C42 C33 C34 108.7(2) . . ?
C38 C33 P2 109.54(16) . . ?
C42 C33 P2 105.50(16) . . ?
C34 C33 P2 116.97(18) . . ?
C35 C34 C33 109.8(2) . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C41 C35 C36 110.0(3) . . ?
C41 C35 C34 110.1(2) . . ?
C36 C35 C34 109.3(2) . . ?
C41 C35 H35 109.1 . . ?
C36 C35 H35 109.1 . . ?
C34 C35 H35 109.1 . . ?
C37 C36 C35 109.0(2) . . ?
C37 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C36 C37 C39 109.7(2) . . ?
C36 C37 C38 109.4(2) . . ?
C39 C37 C38 109.7(2) . . ?
C36 C37 H37 109.3 . . ?
C39 C37 H37 109.3 . . ?
C38 C37 H37 109.3 . . ?
C37 C38 C33 110.6(2) . . ?
C37 C38 H38A 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C37 109.5(2) . . ?
C40 C39 H39A 109.8 . . ?
C37 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C37 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C41 C40 C39 110.2(3) . . ?
C41 C40 C42 109.2(2) . . ?
C39 C40 C42 109.0(2) . . ?
C41 C40 H40 109.5 . . ?
C39 C40 H40 109.5 . . ?
C42 C40 H40 109.5 . . ?
C35 C41 C40 109.5(2) . . ?
C35 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C35 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C40 C42 C33 110.6(2) . . ?
C40 C42 H42A 109.5 . . ?
C33 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C33 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C52 C43 C48 109.8(2) . . ?
C52 C43 C44 106.5(2) . . ?
C48 C43 C44 108.7(2) . . ?
C52 C43 P1 113.23(17) . . ?
C48 C43 P1 112.69(17) . . ?
C44 C43 P1 105.61(16) . . ?
C45 C44 C43 110.9(2) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.0 . . ?
C49 C45 C46 109.9(2) . . ?
C49 C45 C44 109.5(2) . . ?
C46 C45 C44 109.1(2) . . ?
C49 C45 H45 109.4 . . ?
C46 C45 H45 109.4 . . ?
C44 C45 H45 109.4 . . ?
C45 C46 C47 109.0(2) . . ?
C45 C46 H46A 109.9 . . ?
C47 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
C47 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C51 C47 C48 110.0(2) . . ?
C51 C47 C46 109.9(2) . . ?
C48 C47 C46 110.0(2) . . ?
C51 C47 H47 109.0 . . ?
C48 C47 H47 109.0 . . ?
C46 C47 H47 109.0 . . ?
C47 C48 C43 109.8(2) . . ?
C47 C48 H48A 109.7 . . ?
C43 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C43 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C45 C49 C50 108.9(2) . . ?
C45 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
C45 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C51 C50 C52 110.2(2) . . ?
C51 C50 C49 108.9(2) . . ?
C52 C50 C49 109.5(2) . . ?
C51 C50 H50 109.4 . . ?
C52 C50 H50 109.4 . . ?
C49 C50 H50 109.4 . . ?
C47 C51 C50 109.5(2) . . ?
C47 C51 H51A 109.8 . . ?
C50 C51 H51A 109.8 . . ?
C47 C51 H51B 109.8 . . ?
C50 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
C50 C52 C43 110.3(2) . . ?
C50 C52 H52A 109.6 . . ?
C43 C52 H52A 109.6 . . ?
C50 C52 H52B 109.6 . . ?
C43 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C58 C53 C54 107.1(2) . . ?
C58 C53 C62 108.2(2) . . ?
C54 C53 C62 109.9(2) . . ?
C58 C53 P1 109.31(18) . . ?
C54 C53 P1 115.32(19) . . ?
C62 C53 P1 106.82(17) . . ?
C53 C54 C55 109.7(2) . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
C55 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 C61 109.8(3) . . ?
C56 C55 C54 110.2(3) . . ?
C61 C55 C54 108.8(3) . . ?
C56 C55 H55 109.3 . . ?
C61 C55 H55 109.3 . . ?
C54 C55 H55 109.3 . . ?
C55 C56 C57 109.3(3) . . ?
C55 C56 H56A 109.8 . . ?
C57 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C59 C57 C56 109.2(3) . . ?
C59 C57 C58 110.4(3) . . ?
C56 C57 C58 109.3(3) . . ?
C59 C57 H57 109.3 . . ?
C56 C57 H57 109.3 . . ?
C58 C57 H57 109.3 . . ?
C57 C58 C53 110.8(2) . . ?
C57 C58 H58A 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C57 C59 C60 108.7(3) . . ?
C57 C59 H59A 110.0 . . ?
C60 C59 H59A 110.0 . . ?
C57 C59 H59B 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.3 . . ?
C61 C60 C62 109.7(3) . . ?
C61 C60 C59 110.2(3) . . ?
C62 C60 C59 108.9(3) . . ?
C61 C60 H60 109.3 . . ?
C62 C60 H60 109.3 . . ?
C59 C60 H60 109.3 . . ?
C60 C61 C55 110.1(3) . . ?
C60 C61 H61A 109.6 . . ?
C55 C61 H61A 109.6 . . ?
C60 C61 H61B 109.6 . . ?
C55 C61 H61B 109.6 . . ?
H61A C61 H61B 108.2 . . ?
C60 C62 C53 110.1(2) . . ?
C60 C62 H62A 109.6 . . ?
C53 C62 H62A 109.6 . . ?
C60 C62 H62B 109.6 . . ?
C53 C62 H62B 109.6 . . ?
H62A C62 H62B 108.2 . . ?

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
C12 N1 C1 C2 177.0(2) . . . . ?
Fe1 N1 C1 C2 -7.5(4) . . . . ?
C12 N1 C1 C6 -4.8(3) . . . . ?
Fe1 N1 C1 C6 170.69(17) . . . . ?
N1 C1 C2 C3 176.8(2) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
N1 C1 C2 C22 -8.2(4) . . . . ?
C6 C1 C2 C22 173.8(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C22 C2 C3 C4 -175.1(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 C13 179.7(2) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C13 C4 C5 C6 -179.6(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C7 179.2(3) . . . . ?
N1 C1 C6 C5 -177.1(2) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
N1 C1 C6 C7 3.4(3) . . . . ?
C2 C1 C6 C7 -178.2(2) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C1 C6 C7 C8 179.0(3) . . . . ?
C5 C6 C7 C12 179.9(3) . . . . ?
C1 C6 C7 C12 -0.6(3) . . . . ?
C12 C7 C8 C9 0.7(4) . . . . ?
C6 C7 C8 C9 -179.0(3) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C7 C8 C9 C17 178.1(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C17 C9 C10 C11 -179.1(2) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C9 C10 C11 C21 179.8(2) . . . . ?
C1 N1 C12 C7 4.4(3) . . . . ?
Fe1 N1 C12 C7 -171.27(16) . . . . ?
C1 N1 C12 C11 -179.6(2) . . . . ?
Fe1 N1 C12 C11 4.7(4) . . . . ?
C8 C7 C12 N1 178.0(2) . . . . ?
C6 C7 C12 N1 -2.3(3) . . . . ?
C8 C7 C12 C11 1.6(4) . . . . ?
C6 C7 C12 C11 -178.7(2) . . . . ?
C10 C11 C12 N1 -178.2(2) . . . . ?
C21 C11 C12 N1 3.4(4) . . . . ?
C10 C11 C12 C7 -2.5(4) . . . . ?
C21 C11 C12 C7 179.1(2) . . . . ?
C5 C4 C13 C15 -1.7(4) . . . . ?
C3 C4 C13 C15 179.5(3) . . . . ?
C5 C4 C13 C14 119.5(3) . . . . ?
C3 C4 C13 C14 -59.3(3) . . . . ?
C5 C4 C13 C16 -122.0(3) . . . . ?
C3 C4 C13 C16 59.2(3) . . . . ?
C8 C9 C17 C20 -2.6(4) . . . . ?
C10 C9 C17 C20 177.4(2) . . . . ?
C8 C9 C17 C19 116.9(3) . . . . ?
C10 C9 C17 C19 -63.1(4) . . . . ?
C8 C9 C17 C18 -123.1(3) . . . . ?
C10 C9 C17 C18 56.8(3) . . . . ?
C10 C11 C21 P2 131.4(2) . . . . ?
C12 C11 C21 P2 -50.2(3) . . . . ?
C23 P2 C21 C11 -62.0(2) . . . . ?
C33 P2 C21 C11 178.85(18) . . . . ?
Fe1 P2 C21 C11 65.04(18) . . . . ?
C3 C2 C22 P1 -132.4(2) . . . . ?
C1 C2 C22 P1 52.6(3) . . . . ?
C43 P1 C22 C2 63.2(2) . . . . ?
C53 P1 C22 C2 -179.17(19) . . . . ?
Fe1 P1 C22 C2 -60.6(2) . . . . ?
C21 P2 C23 C28 68.80(19) . . . . ?
C33 P2 C23 C28 -176.10(17) . . . . ?
Fe1 P2 C23 C28 -37.2(2) . . . . ?
C21 P2 C23 C24 -50.1(2) . . . . ?
C33 P2 C23 C24 65.0(2) . . . . ?
Fe1 P2 C23 C24 -156.10(16) . . . . ?
C21 P2 C23 C32 -174.11(17) . . . . ?
C33 P2 C23 C32 -59.0(2) . . . . ?
Fe1 P2 C23 C32 79.93(18) . . . . ?
C28 C23 C24 C25 60.7(3) . . . . ?
C32 C23 C24 C25 -55.9(3) . . . . ?
P2 C23 C24 C25 -179.2(2) . . . . ?
C23 C24 C25 C29 58.7(3) . . . . ?
C23 C24 C25 C26 -62.1(3) . . . . ?
C29 C25 C26 C27 -59.8(3) . . . . ?
C24 C25 C26 C27 61.0(3) . . . . ?
C25 C26 C27 C31 60.6(3) . . . . ?
C25 C26 C27 C28 -60.2(3) . . . . ?
C26 C27 C28 C23 60.8(3) . . . . ?
C31 C27 C28 C23 -59.0(3) . . . . ?
C24 C23 C28 C27 -60.2(3) . . . . ?
C32 C23 C28 C27 58.1(3) . . . . ?
P2 C23 C28 C27 176.12(19) . . . . ?
C26 C25 C29 C30 58.5(3) . . . . ?
C24 C25 C29 C30 -61.5(3) . . . . ?
C25 C29 C30 C31 -58.7(3) . . . . ?
C25 C29 C30 C32 61.4(3) . . . . ?
C26 C27 C31 C30 -61.1(3) . . . . ?
C28 C27 C31 C30 58.7(3) . . . . ?
C32 C30 C31 C27 -59.7(3) . . . . ?
C29 C30 C31 C27 60.2(3) . . . . ?
C31 C30 C32 C23 61.1(3) . . . . ?
C29 C30 C32 C23 -58.9(3) . . . . ?
C28 C23 C32 C30 -59.4(3) . . . . ?
C24 C23 C32 C30 56.5(3) . . . . ?
P2 C23 C32 C30 -177.08(19) . . . . ?
C21 P2 C33 C38 -32.5(2) . . . . ?
C23 P2 C33 C38 -147.95(17) . . . . ?
Fe1 P2 C33 C38 67.93(18) . . . . ?
C21 P2 C33 C42 -149.44(17) . . . . ?
C23 P2 C33 C42 95.10(18) . . . . ?
Fe1 P2 C33 C42 -49.03(18) . . . . ?
C21 P2 C33 C34 89.6(2) . . . . ?
C23 P2 C33 C34 -25.8(2) . . . . ?
Fe1 P2 C33 C34 -169.97(16) . . . . ?
C38 C33 C34 C35 -60.1(3) . . . . ?
C42 C33 C34 C35 57.3(3) . . . . ?
P2 C33 C34 C35 176.59(18) . . . . ?
C33 C34 C35 C41 -59.5(3) . . . . ?
C33 C34 C35 C36 61.5(3) . . . . ?
C41 C35 C36 C37 60.3(3) . . . . ?
C34 C35 C36 C37 -60.7(3) . . . . ?
C35 C36 C37 C39 -60.2(3) . . . . ?
C35 C36 C37 C38 60.3(3) . . . . ?
C36 C37 C38 C33 -61.1(3) . . . . ?
C39 C37 C38 C33 59.2(3) . . . . ?
C42 C33 C38 C37 -57.3(3) . . . . ?
C34 C33 C38 C37 60.1(3) . . . . ?
P2 C33 C38 C37 -172.13(18) . . . . ?
C36 C37 C39 C40 59.6(3) . . . . ?
C38 C37 C39 C40 -60.7(3) . . . . ?
C37 C39 C40 C41 -58.9(3) . . . . ?
C37 C39 C40 C42 61.0(3) . . . . ?
C36 C35 C41 C40 -59.6(3) . . . . ?
C34 C35 C41 C40 60.9(3) . . . . ?
C39 C40 C41 C35 58.8(3) . . . . ?
C42 C40 C41 C35 -60.8(3) . . . . ?
C41 C40 C42 C33 60.2(3) . . . . ?
C39 C40 C42 C33 -60.3(3) . . . . ?
C38 C33 C42 C40 58.1(3) . . . . ?
C34 C33 C42 C40 -58.3(3) . . . . ?
P2 C33 C42 C40 175.54(18) . . . . ?
C22 P1 C43 C52 158.96(17) . . . . ?
C53 P1 C43 C52 47.8(2) . . . . ?
Fe1 P1 C43 C52 -94.81(18) . . . . ?
C22 P1 C43 C48 33.6(2) . . . . ?
C53 P1 C43 C48 -77.6(2) . . . . ?
Fe1 P1 C43 C48 139.84(15) . . . . ?
C22 P1 C43 C44 -84.88(17) . . . . ?
C53 P1 C43 C44 163.92(16) . . . . ?
Fe1 P1 C43 C44 21.36(19) . . . . ?
C52 C43 C44 C45 -60.2(3) . . . . ?
C48 C43 C44 C45 58.0(3) . . . . ?
P1 C43 C44 C45 179.16(18) . . . . ?
C43 C44 C45 C49 60.8(3) . . . . ?
C43 C44 C45 C46 -59.5(3) . . . . ?
C49 C45 C46 C47 -60.0(3) . . . . ?
C44 C45 C46 C47 60.1(3) . . . . ?
C45 C46 C47 C51 59.6(3) . . . . ?
C45 C46 C47 C48 -61.6(3) . . . . ?
C51 C47 C48 C43 -60.2(3) . . . . ?
C46 C47 C48 C43 60.9(3) . . . . ?
C52 C43 C48 C47 57.8(3) . . . . ?
C44 C43 C48 C47 -58.3(3) . . . . ?
P1 C43 C48 C47 -174.95(18) . . . . ?
C46 C45 C49 C50 60.7(3) . . . . ?
C44 C45 C49 C50 -59.1(3) . . . . ?
C45 C49 C50 C51 -60.5(3) . . . . ?
C45 C49 C50 C52 60.0(3) . . . . ?
C48 C47 C51 C50 60.8(3) . . . . ?
C46 C47 C51 C50 -60.4(3) . . . . ?
C52 C50 C51 C47 -59.5(3) . . . . ?
C49 C50 C51 C47 60.6(3) . . . . ?
C51 C50 C52 C43 57.7(3) . . . . ?
C49 C50 C52 C43 -62.0(3) . . . . ?
C48 C43 C52 C50 -56.8(3) . . . . ?
C44 C43 C52 C50 60.7(3) . . . . ?
P1 C43 C52 C50 176.35(18) . . . . ?
C22 P1 C53 C58 42.6(2) . . . . ?
C43 P1 C53 C58 155.01(18) . . . . ?
Fe1 P1 C53 C58 -60.7(2) . . . . ?
C22 P1 C53 C54 -78.1(2) . . . . ?
C43 P1 C53 C54 34.3(2) . . . . ?
Fe1 P1 C53 C54 178.64(17) . . . . ?
C22 P1 C53 C62 159.44(18) . . . . ?
C43 P1 C53 C62 -88.19(19) . . . . ?
Fe1 P1 C53 C62 56.14(19) . . . . ?
C58 C53 C54 C55 59.7(3) . . . . ?
C62 C53 C54 C55 -57.6(3) . . . . ?
P1 C53 C54 C55 -178.4(2) . . . . ?
C53 C54 C55 C56 -60.7(4) . . . . ?
C53 C54 C55 C61 59.7(4) . . . . ?
C61 C55 C56 C57 -60.2(4) . . . . ?
C54 C55 C56 C57 59.6(4) . . . . ?
C55 C56 C57 C59 61.6(3) . . . . ?
C55 C56 C57 C58 -59.3(4) . . . . ?
C59 C57 C58 C53 -59.1(3) . . . . ?
C56 C57 C58 C53 61.1(3) . . . . ?
C54 C53 C58 C57 -60.6(3) . . . . ?
C62 C53 C58 C57 57.9(3) . . . . ?
P1 C53 C58 C57 173.8(2) . . . . ?
C56 C57 C59 C60 -60.5(3) . . . . ?
C58 C57 C59 C60 59.7(4) . . . . ?
C57 C59 C60 C61 59.3(3) . . . . ?
C57 C59 C60 C62 -61.1(4) . . . . ?
C62 C60 C61 C55 61.5(3) . . . . ?
C59 C60 C61 C55 -58.4(3) . . . . ?
C56 C55 C61 C60 58.9(3) . . . . ?
C54 C55 C61 C60 -61.8(4) . . . . ?
C61 C60 C62 C53 -58.7(3) . . . . ?
C59 C60 C62 C53 62.0(3) . . . . ?
C58 C53 C62 C60 -59.7(3) . . . . ?
C54 C53 C62 C60 56.9(3) . . . . ?
P1 C53 C62 C60 -177.3(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 1546202'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C76 H124 Fe2 N4 P4'
_chemical_formula_moiety         'C76 H124 Fe2 N4 P4'
_chemical_formula_weight         1329.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   25.4160(5)
_cell_length_b                   13.1322(3)
_cell_length_c                   24.3186(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.791(7)
_cell_angle_gamma                90.0000
_cell_volume                     7915.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51761
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880.00
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.990

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            74187
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17614
_reflns_number_gt                11188
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1423
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17614
_refine_ls_number_parameters     810
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0755P)²+3.2458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.41837(2) 0.57313(3) 0.13220(2) 0.03045(12) Uani 1 1 d . . . . .
Fe2 Fe 0.42595(2) 0.57943(3) 0.32029(2) 0.03074(12) Uani 1 1 d . . . . .
P1 P 0.37667(4) 0.71163(7) 0.07899(4) 0.0318(2) Uani 1 1 d . . . . .
P2 P 0.42254(4) 0.39333(6) 0.11797(4) 0.0300(2) Uani 1 1 d . . . . .
P3 P 0.52826(3) 0.57762(6) 0.34946(3) 0.02772(19) Uani 1 1 d . . . . .
P4 P 0.34730(4) 0.64066(7) 0.35028(4) 0.0342(2) Uani 1 1 d . . . . .
N1 N 0.49612(11) 0.59457(18) 0.12319(11) 0.0267(6) Uani 1 1 d . . . . .
N2 N 0.42448(11) 0.44312(19) 0.35269(11) 0.0293(6) Uani 1 1 d . . . . .
N3 N 0.40872(12) 0.58426(19) 0.20083(12) 0.0322(6) Uani 1 1 d . . . . .
N4 N 0.41318(11) 0.58939(19) 0.24705(12) 0.0319(6) Uani 1 1 d . . . . .
C1 C 0.51947(13) 0.6867(2) 0.11273(13) 0.0262(7) Uani 1 1 d . . . . .
C2 C 0.49237(14) 0.7705(2) 0.08400(13) 0.0303(7) Uani 1 1 d . . . . .
C3 C 0.52463(14) 0.8570(2) 0.08159(13) 0.0322(7) Uani 1 1 d . . . . .
H3 H 0.507234 0.915931 0.063467 0.039 Uiso 1 1 calc R U . . .
C4 C 0.58246(14) 0.8632(2) 0.10465(13) 0.0297(7) Uani 1 1 d . . . . .
C5 C 0.60960(14) 0.7770(2) 0.12872(13) 0.0287(7) Uani 1 1 d . . . . .
H5 H 0.647658 0.777058 0.142169 0.034 Uiso 1 1 calc R U . . .
C6 C 0.57842(13) 0.6885(2) 0.13254(12) 0.0267(7) Uani 1 1 d . . . . .
C7 C 0.59339(13) 0.5874(2) 0.15318(12) 0.0272(7) Uani 1 1 d . . . . .
C8 C 0.64456(14) 0.5400(2) 0.17534(14) 0.0312(7) Uani 1 1 d . . . . .
H8 H 0.677170 0.577210 0.178582 0.037 Uiso 1 1 calc R U . . .
C9 C 0.64548(14) 0.4400(2) 0.19174(14) 0.0323(7) Uani 1 1 d . . . . .
C10 C 0.59344(15) 0.3887(3) 0.18611(14) 0.0348(8) Uani 1 1 d . . . . .
H10 H 0.594342 0.319366 0.197469 0.042 Uiso 1 1 calc R U . . .
C11 C 0.54129(13) 0.4326(2) 0.16517(13) 0.0285(7) Uani 1 1 d . . . . .
C12 C 0.54152(13) 0.5343(2) 0.14731(13) 0.0283(7) Uani 1 1 d . . . . .
C13 C 0.61481(15) 0.9610(2) 0.09824(15) 0.0375(8) Uani 1 1 d . . . . .
C14 C 0.6270(3) 0.9607(4) 0.0421(2) 0.097(2) Uani 1 1 d . . . . .
H14A H 0.646943 0.898570 0.037372 0.117 Uiso 1 1 calc R U . . .
H14B H 0.649056 1.020366 0.038137 0.117 Uiso 1 1 calc R U . . .
H14C H 0.593323 0.962940 0.013310 0.117 Uiso 1 1 calc R U . . .
C15 C 0.6696(3) 0.9670(4) 0.1374(3) 0.119(3) Uani 1 1 d . . . . .
H15A H 0.688316 1.028333 0.128816 0.143 Uiso 1 1 calc R U . . .
H15B H 0.690729 0.906675 0.132289 0.143 Uiso 1 1 calc R U . . .
H15C H 0.665542 0.970038 0.176470 0.143 Uiso 1 1 calc R U . . .
C16 C 0.5809(2) 1.0551(3) 0.1019(3) 0.0871(19) Uani 1 1 d . . . . .
H16A H 0.549313 1.055333 0.070356 0.104 Uiso 1 1 calc R U . . .
H16B H 0.602513 1.116296 0.100184 0.104 Uiso 1 1 calc R U . . .
H16C H 0.568977 1.054245 0.137584 0.104 Uiso 1 1 calc R U . . .
C17 C 0.70030(15) 0.3849(3) 0.21780(16) 0.0394(8) Uani 1 1 d . . . . .
C18 C 0.7042(3) 0.2839(4) 0.1898(3) 0.111(2) Uani 1 1 d . . . . .
H18A H 0.674716 0.239600 0.195304 0.134 Uiso 1 1 calc R U . . .
H18B H 0.738862 0.251865 0.206602 0.134 Uiso 1 1 calc R U . . .
H18C H 0.701506 0.294286 0.149417 0.134 Uiso 1 1 calc R U . . .
C19 C 0.7001(3) 0.3599(7) 0.2748(2) 0.146(4) Uani 1 1 d . . . . .
H19A H 0.726535 0.305926 0.287893 0.176 Uiso 1 1 calc R U . . .
H19B H 0.664085 0.336141 0.277075 0.176 Uiso 1 1 calc R U . . .
H19C H 0.709512 0.420338 0.298526 0.176 Uiso 1 1 calc R U . . .
C20 C 0.7508(2) 0.4424(5) 0.2147(4) 0.168(5) Uani 1 1 d . . . . .
H20A H 0.750308 0.458909 0.175239 0.202 Uiso 1 1 calc R U . . .
H20B H 0.752649 0.505393 0.236565 0.202 Uiso 1 1 calc R U . . .
H20C H 0.782465 0.400166 0.230115 0.202 Uiso 1 1 calc R U . . .
C21 C 0.43314(14) 0.7653(3) 0.04947(14) 0.0373(8) Uani 1 1 d . . . . .
H21A H 0.433755 0.726076 0.014863 0.045 Uiso 1 1 calc R U . . .
H21B H 0.422601 0.835754 0.037247 0.045 Uiso 1 1 calc R U . . .
C22 C 0.48894(14) 0.3721(2) 0.16787(14) 0.0333(8) Uani 1 1 d . . . . .
H22A H 0.482782 0.382543 0.206276 0.040 Uiso 1 1 calc R U . . .
H22B H 0.497676 0.299124 0.165049 0.040 Uiso 1 1 calc R U . . .
C23 C 0.35435(18) 0.8203(3) 0.11775(16) 0.0465(10) Uani 1 1 d . . . . .
C24 C 0.3062(2) 0.7872(4) 0.1424(3) 0.0905(19) Uani 1 1 d . . . . .
H24A H 0.274012 0.780327 0.111799 0.109 Uiso 1 1 calc R U . . .
H24B H 0.299632 0.838576 0.169295 0.109 Uiso 1 1 calc R U . . .
H24C H 0.314287 0.721669 0.161643 0.109 Uiso 1 1 calc R U . . .
C25 C 0.3367(3) 0.9182(3) 0.0853(2) 0.109(3) Uani 1 1 d . . . . .
H25A H 0.365569 0.942085 0.067652 0.131 Uiso 1 1 calc R U . . .
H25B H 0.329094 0.970395 0.111317 0.131 Uiso 1 1 calc R U . . .
H25C H 0.304075 0.905263 0.056099 0.131 Uiso 1 1 calc R U . . .
C26 C 0.4048(2) 0.8441(4) 0.1632(2) 0.0776(16) Uani 1 1 d . . . . .
H26A H 0.396376 0.896974 0.188407 0.093 Uiso 1 1 calc R U . . .
H26B H 0.433471 0.868293 0.145403 0.093 Uiso 1 1 calc R U . . .
H26C H 0.416818 0.782363 0.185015 0.093 Uiso 1 1 calc R U . . .
C27 C 0.32120(16) 0.6822(3) 0.01579(16) 0.0454(9) Uani 1 1 d . . . . .
C28 C 0.2691(2) 0.6412(6) 0.0321(3) 0.121(3) Uani 1 1 d . . . . .
H28A H 0.242844 0.621348 -0.002049 0.145 Uiso 1 1 calc R U . . .
H28B H 0.253653 0.694659 0.051852 0.145 Uiso 1 1 calc R U . . .
H28C H 0.278212 0.581961 0.056916 0.145 Uiso 1 1 calc R U . . .
C29 C 0.3444(2) 0.5990(4) -0.0136(2) 0.0817(17) Uani 1 1 d . . . . .
H29A H 0.375161 0.625431 -0.027410 0.098 Uiso 1 1 calc R U . . .
H29B H 0.316817 0.573912 -0.045449 0.098 Uiso 1 1 calc R U . . .
H29C H 0.356520 0.543027 0.012880 0.098 Uiso 1 1 calc R U . . .
C30 C 0.3049(3) 0.7695(4) -0.0232(2) 0.101(2) Uani 1 1 d . . . . .
H30A H 0.281181 0.745211 -0.058141 0.122 Uiso 1 1 calc R U . . .
H30B H 0.337139 0.800788 -0.031880 0.122 Uiso 1 1 calc R U . . .
H30C H 0.285743 0.819918 -0.005303 0.122 Uiso 1 1 calc R U . . .
C31 C 0.36898(16) 0.3167(3) 0.14482(15) 0.0388(9) Uani 1 1 d . . . . .
C32 C 0.37984(16) 0.3285(3) 0.20628(15) 0.0414(9) Uani 1 1 d . . . . .
H32A H 0.413250 0.292615 0.223458 0.050 Uiso 1 1 calc R U . . .
H32B H 0.349827 0.299753 0.220503 0.050 Uiso 1 1 calc R U . . .
H32C H 0.383687 0.400947 0.215947 0.050 Uiso 1 1 calc R U . . .
C33 C 0.3678(2) 0.2020(3) 0.13300(19) 0.0681(15) Uani 1 1 d . . . . .
H33A H 0.340539 0.169609 0.149987 0.082 Uiso 1 1 calc R U . . .
H33B H 0.403332 0.172677 0.149282 0.082 Uiso 1 1 calc R U . . .
H33C H 0.358954 0.190421 0.092184 0.082 Uiso 1 1 calc R U . . .
C34 C 0.31175(17) 0.3655(4) 0.11994(18) 0.0572(12) Uani 1 1 d . . . . .
H34A H 0.311787 0.436774 0.131872 0.069 Uiso 1 1 calc R U . . .
H34B H 0.284049 0.327838 0.133866 0.069 Uiso 1 1 calc R U . . .
H34C H 0.303966 0.362099 0.078673 0.069 Uiso 1 1 calc R U . . .
C35 C 0.43529(16) 0.3352(3) 0.05395(15) 0.0394(9) Uani 1 1 d . . . . .
C36 C 0.37974(18) 0.3199(3) 0.01232(15) 0.0501(11) Uani 1 1 d . . . . .
H36A H 0.385523 0.299514 -0.024662 0.060 Uiso 1 1 calc R U . . .
H36B H 0.359384 0.383831 0.008631 0.060 Uiso 1 1 calc R U . . .
H36C H 0.359374 0.266700 0.026788 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4685(2) 0.2350(3) 0.06304(18) 0.0581(12) Uani 1 1 d . . . . .
H37A H 0.473868 0.210193 0.026682 0.070 Uiso 1 1 calc R U . . .
H37B H 0.448880 0.183576 0.079852 0.070 Uiso 1 1 calc R U . . .
H37C H 0.503575 0.247875 0.088326 0.070 Uiso 1 1 calc R U . . .
C38 C 0.47116(16) 0.4109(3) 0.03063(15) 0.0426(9) Uani 1 1 d . . . . .
H38A H 0.506256 0.416466 0.057079 0.051 Uiso 1 1 calc R U . . .
H38B H 0.453705 0.477872 0.025881 0.051 Uiso 1 1 calc R U . . .
H38C H 0.476362 0.386652 -0.005901 0.051 Uiso 1 1 calc R U . . .
C39 C 0.45403(14) 0.3622(2) 0.33718(13) 0.0315(7) Uani 1 1 d . . . . .
C40 C 0.50392(14) 0.3651(2) 0.31832(14) 0.0320(8) Uani 1 1 d . . . . .
C41 C 0.52474(15) 0.2715(2) 0.30501(16) 0.0391(8) Uani 1 1 d . . . . .
H41 H 0.557516 0.271482 0.292340 0.047 Uiso 1 1 calc R U . . .
C42 C 0.49922(16) 0.1775(2) 0.30958(16) 0.0411(9) Uani 1 1 d . . . . .
C43 C 0.45164(16) 0.1765(3) 0.33093(15) 0.0404(9) Uani 1 1 d . . . . .
H43 H 0.434776 0.113481 0.335549 0.048 Uiso 1 1 calc R U . . .
C44 C 0.42929(15) 0.2673(2) 0.34526(14) 0.0345(8) Uani 1 1 d . . . . .
C45 C 0.38314(15) 0.2916(2) 0.37016(14) 0.0348(8) Uani 1 1 d . . . . .
C46 C 0.34485(15) 0.2317(3) 0.39009(15) 0.0402(9) Uani 1 1 d . . . . .
H46 H 0.345251 0.159731 0.386313 0.048 Uiso 1 1 calc R U . . .
C47 C 0.30665(16) 0.2776(3) 0.41518(15) 0.0415(9) Uani 1 1 d . . . . .
C48 C 0.30761(16) 0.3846(3) 0.42009(14) 0.0411(9) Uani 1 1 d . . . . .
H48 H 0.281894 0.416274 0.437518 0.049 Uiso 1 1 calc R U . . .
C49 C 0.34486(14) 0.4473(3) 0.40043(13) 0.0338(8) Uani 1 1 d . . . . .
C50 C 0.38295(14) 0.3989(3) 0.37469(13) 0.0320(7) Uani 1 1 d . . . . .
C51 C 0.5244(2) 0.0801(3) 0.2915(2) 0.0624(13) Uani 1 1 d . . . . .
C52 C 0.5240(4) 0.0872(4) 0.2311(3) 0.132(3) Uani 1 1 d . . . . .
H52A H 0.547273 0.143523 0.224786 0.159 Uiso 1 1 calc R U . . .
H52B H 0.487093 0.099420 0.209723 0.159 Uiso 1 1 calc R U . . .
H52C H 0.537440 0.023315 0.218463 0.159 Uiso 1 1 calc R U . . .
C53 C 0.4906(2) -0.0131(3) 0.2978(2) 0.0623(12) Uani 1 1 d . . . . .
H53A H 0.506967 -0.073782 0.285070 0.075 Uiso 1 1 calc R U . . .
H53B H 0.453965 -0.004293 0.274902 0.075 Uiso 1 1 calc R U . . .
H53C H 0.489082 -0.021367 0.337475 0.075 Uiso 1 1 calc R U . . .
C54 C 0.5839(2) 0.0666(4) 0.3232(4) 0.129(3) Uani 1 1 d . . . . .
H54A H 0.605474 0.123080 0.313750 0.155 Uiso 1 1 calc R U . . .
H54B H 0.597766 0.002088 0.312008 0.155 Uiso 1 1 calc R U . . .
H54C H 0.585977 0.066198 0.363939 0.155 Uiso 1 1 calc R U . . .
C55 C 0.26583(18) 0.2155(3) 0.44138(17) 0.0514(11) Uani 1 1 d . . . . .
C56 C 0.2055(2) 0.2500(4) 0.4196(3) 0.0814(16) Uani 1 1 d . . . . .
H56A H 0.201834 0.321702 0.429348 0.098 Uiso 1 1 calc R U . . .
H56B H 0.182002 0.208086 0.437318 0.098 Uiso 1 1 calc R U . . .
H56C H 0.195146 0.241842 0.378563 0.098 Uiso 1 1 calc R U . . .
C57 C 0.2689(2) 0.1007(3) 0.43025(19) 0.0590(12) Uani 1 1 d . . . . .
H57A H 0.242371 0.064778 0.446855 0.071 Uiso 1 1 calc R U . . .
H57B H 0.305174 0.075727 0.447296 0.071 Uiso 1 1 calc R U . . .
H57C H 0.261085 0.088363 0.389504 0.071 Uiso 1 1 calc R U . . .
C58 C 0.2816(3) 0.2298(4) 0.50214(19) 0.092(2) Uani 1 1 d . . . . .
H58A H 0.278154 0.301842 0.511160 0.110 Uiso 1 1 calc R U . . .
H58B H 0.319189 0.208206 0.515678 0.110 Uiso 1 1 calc R U . . .
H58C H 0.258209 0.188860 0.520509 0.110 Uiso 1 1 calc R U . . .
C59 C 0.53749(14) 0.4601(2) 0.31224(14) 0.0312(7) Uani 1 1 d . . . . .
H59A H 0.530775 0.476595 0.271561 0.037 Uiso 1 1 calc R U . . .
H59B H 0.575980 0.440780 0.324216 0.037 Uiso 1 1 calc R U . . .
C60 C 0.34684(16) 0.5606(3) 0.41043(14) 0.0394(8) Uani 1 1 d . . . . .
H60A H 0.379583 0.575966 0.439792 0.047 Uiso 1 1 calc R U . . .
H60B H 0.315280 0.579702 0.425848 0.047 Uiso 1 1 calc R U . . .
C61 C 0.57055(14) 0.6712(2) 0.31783(14) 0.0317(7) Uani 1 1 d . . . . .
C62 C 0.62465(15) 0.6298(3) 0.30477(16) 0.0398(9) Uani 1 1 d . . . . .
H62A H 0.642163 0.684123 0.287703 0.048 Uiso 1 1 calc R U . . .
H62B H 0.616706 0.572290 0.278594 0.048 Uiso 1 1 calc R U . . .
H62C H 0.648757 0.607379 0.339903 0.048 Uiso 1 1 calc R U . . .
C63 C 0.58407(16) 0.7660(3) 0.35400(15) 0.0414(9) Uani 1 1 d . . . . .
H63A H 0.596918 0.819532 0.332132 0.050 Uiso 1 1 calc R U . . .
H63B H 0.612296 0.749939 0.387387 0.050 Uiso 1 1 calc R U . . .
H63C H 0.551718 0.789728 0.365824 0.050 Uiso 1 1 calc R U . . .
C64 C 0.53213(14) 0.7052(2) 0.26416(14) 0.0348(8) Uani 1 1 d . . . . .
H64A H 0.499675 0.734468 0.273380 0.042 Uiso 1 1 calc R U . . .
H64B H 0.522064 0.646521 0.239135 0.042 Uiso 1 1 calc R U . . .
H64C H 0.549777 0.756586 0.245218 0.042 Uiso 1 1 calc R U . . .
C65 C 0.56579(15) 0.5511(3) 0.42189(14) 0.0365(8) Uani 1 1 d . . . . .
C66 C 0.62949(16) 0.5392(3) 0.42978(16) 0.0470(10) Uani 1 1 d . . . . .
H66A H 0.645526 0.521033 0.469001 0.056 Uiso 1 1 calc R U . . .
H66B H 0.644855 0.603696 0.420499 0.056 Uiso 1 1 calc R U . . .
H66C H 0.637216 0.485511 0.404702 0.056 Uiso 1 1 calc R U . . .
C67 C 0.54314(18) 0.4504(3) 0.44011(16) 0.0532(11) Uani 1 1 d . . . . .
H67A H 0.503767 0.455063 0.433710 0.064 Uiso 1 1 calc R U . . .
H67B H 0.558404 0.438350 0.480238 0.064 Uiso 1 1 calc R U . . .
H67C H 0.552882 0.393989 0.417927 0.064 Uiso 1 1 calc R U . . .
C68 C 0.55211(18) 0.6360(3) 0.45780(15) 0.0520(11) Uani 1 1 d . . . . .
H68A H 0.570802 0.624960 0.497135 0.062 Uiso 1 1 calc R U . . .
H68B H 0.513064 0.637146 0.455062 0.062 Uiso 1 1 calc R U . . .
H68C H 0.563556 0.701080 0.444602 0.062 Uiso 1 1 calc R U . . .
C69 C 0.27639(16) 0.6159(3) 0.30470(16) 0.0445(9) Uani 1 1 d . . . . .
C70 C 0.2613(2) 0.7001(4) 0.26290(19) 0.0680(13) Uani 1 1 d . . . . .
H70A H 0.227580 0.682891 0.236299 0.082 Uiso 1 1 calc R U . . .
H70B H 0.290047 0.709438 0.242283 0.082 Uiso 1 1 calc R U . . .
H70C H 0.256539 0.763283 0.282684 0.082 Uiso 1 1 calc R U . . .
C71 C 0.22846(17) 0.6046(4) 0.3348(2) 0.0587(11) Uani 1 1 d . . . . .
H71A H 0.194648 0.597496 0.306397 0.070 Uiso 1 1 calc R U . . .
H71B H 0.226559 0.665085 0.357834 0.070 Uiso 1 1 calc R U . . .
H71C H 0.234069 0.544055 0.358918 0.070 Uiso 1 1 calc R U . . .
C72 C 0.28123(17) 0.5153(3) 0.27488(17) 0.0508(10) Uani 1 1 d . . . . .
H72A H 0.310106 0.520348 0.254175 0.061 Uiso 1 1 calc R U . . .
H72B H 0.247025 0.500198 0.248457 0.061 Uiso 1 1 calc R U . . .
H72C H 0.289660 0.460559 0.302866 0.061 Uiso 1 1 calc R U . . .
C73 C 0.35214(18) 0.7749(3) 0.37709(17) 0.0470(10) Uani 1 1 d . . . . .
C74 C 0.3659(2) 0.8458(3) 0.3339(2) 0.0654(13) Uani 1 1 d . . . . .
H74A H 0.397176 0.819151 0.321030 0.078 Uiso 1 1 calc R U . . .
H74B H 0.374598 0.913238 0.350729 0.078 Uiso 1 1 calc R U . . .
H74C H 0.335073 0.851237 0.301748 0.078 Uiso 1 1 calc R U . . .
C75 C 0.4019(2) 0.7784(3) 0.4254(2) 0.0744(15) Uani 1 1 d . . . . .
H75A H 0.410544 0.849361 0.436201 0.089 Uiso 1 1 calc R U . . .
H75B H 0.432448 0.747081 0.413312 0.089 Uiso 1 1 calc R U . . .
H75C H 0.394636 0.740931 0.457803 0.089 Uiso 1 1 calc R U . . .
C76 C 0.2999(2) 0.8148(3) 0.3943(2) 0.0718(15) Uani 1 1 d . . . . .
H76A H 0.269893 0.815699 0.361103 0.086 Uiso 1 1 calc R U . . .
H76B H 0.306149 0.883853 0.409625 0.086 Uiso 1 1 calc R U . . .
H76C H 0.290869 0.769676 0.423016 0.086 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N3 1.746(3) . ?
Fe1 N1 2.055(3) . ?
Fe1 P1 2.3449(10) . ?
Fe1 P2 2.3922(9) . ?
Fe2 N4 1.743(3) . ?
Fe2 N2 1.959(3) . ?
Fe2 P4 2.4122(10) . ?
Fe2 P3 2.5396(10) . ?
P1 C23 1.866(4) . ?
P1 C21 1.879(3) . ?
P1 C27 1.882(4) . ?
P2 C35 1.826(3) . ?
P2 C22 1.869(4) . ?
P2 C31 1.920(3) . ?
P3 C59 1.830(3) . ?
P3 C65 1.841(3) . ?
P3 C61 1.903(3) . ?
P4 C60 1.804(3) . ?
P4 C73 1.875(4) . ?
P4 C69 1.923(4) . ?
N1 C1 1.396(4) . ?
N1 C12 1.415(4) . ?
N2 C39 1.401(4) . ?
N2 C50 1.410(4) . ?
N3 N4 1.106(4) . ?
C1 C2 1.400(4) . ?
C1 C6 1.469(5) . ?
C2 C3 1.409(4) . ?
C2 C21 1.554(5) . ?
C3 C4 1.455(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 C13 1.552(4) . ?
C5 C6 1.422(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(4) . ?
C7 C8 1.435(5) . ?
C7 C12 1.470(4) . ?
C8 C9 1.371(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.464(5) . ?
C9 C17 1.573(5) . ?
C10 C11 1.432(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(4) . ?
C11 C22 1.564(4) . ?
C13 C14 1.465(6) . ?
C13 C15 1.505(6) . ?
C13 C16 1.521(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.425(7) . ?
C17 C18 1.504(6) . ?
C17 C20 1.507(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.524(5) . ?
C23 C26 1.528(7) . ?
C23 C24 1.539(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C30 1.487(6) . ?
C27 C29 1.497(6) . ?
C27 C28 1.559(6) . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.467(5) . ?
C31 C33 1.532(5) . ?
C31 C34 1.582(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.540(5) . ?
C35 C37 1.552(5) . ?
C35 C36 1.557(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.429(4) . ?
C39 C40 1.441(5) . ?
C40 C41 1.404(4) . ?
C40 C59 1.537(4) . ?
C41 C42 1.410(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.418(5) . ?
C42 C51 1.537(5) . ?
C43 C44 1.397(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.470(5) . ?
C45 C50 1.413(5) . ?
C45 C46 1.418(5) . ?
C46 C47 1.393(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.410(5) . ?
C47 C55 1.562(5) . ?
C48 C49 1.416(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.415(5) . ?
C49 C60 1.506(5) . ?
C51 C52 1.470(7) . ?
C51 C53 1.523(6) . ?
C51 C54 1.548(8) . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C58 1.455(6) . ?
C55 C57 1.537(6) . ?
C55 C56 1.574(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C64 1.514(5) . ?
C61 C63 1.519(5) . ?
C61 C62 1.575(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C68 1.504(5) . ?
C65 C67 1.545(5) . ?
C65 C66 1.595(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.493(5) . ?
C69 C72 1.526(5) . ?
C69 C71 1.560(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.502(6) . ?
C73 C75 1.524(6) . ?
C73 C76 1.569(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
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
N3 Fe1 N1 115.61(12) . . ?
N3 Fe1 P1 108.70(9) . . ?
N1 Fe1 P1 99.36(7) . . ?
N3 Fe1 P2 103.95(9) . . ?
N1 Fe1 P2 92.60(7) . . ?
P1 Fe1 P2 135.63(4) . . ?
N4 Fe2 N2 117.62(12) . . ?
N4 Fe2 P4 107.74(10) . . ?
N2 Fe2 P4 95.29(8) . . ?
N4 Fe2 P3 103.50(10) . . ?
N2 Fe2 P3 89.34(8) . . ?
P4 Fe2 P3 141.67(4) . . ?
C23 P1 C21 104.44(18) . . ?
C23 P1 C27 108.25(19) . . ?
C21 P1 C27 105.23(17) . . ?
C23 P1 Fe1 117.72(12) . . ?
C21 P1 Fe1 102.23(11) . . ?
C27 P1 Fe1 117.17(13) . . ?
C35 P2 C22 100.73(17) . . ?
C35 P2 C31 110.10(16) . . ?
C22 P2 C31 107.91(16) . . ?
C35 P2 Fe1 123.91(11) . . ?
C22 P2 Fe1 96.64(10) . . ?
C31 P2 Fe1 114.26(12) . . ?
C59 P3 C65 102.56(16) . . ?
C59 P3 C61 101.47(14) . . ?
C65 P3 C61 106.84(16) . . ?
C59 P3 Fe2 96.04(12) . . ?
C65 P3 Fe2 123.40(12) . . ?
C61 P3 Fe2 121.06(11) . . ?
C60 P4 C73 106.14(17) . . ?
C60 P4 C69 101.27(18) . . ?
C73 P4 C69 109.89(18) . . ?
C60 P4 Fe2 101.86(12) . . ?
C73 P4 Fe2 115.08(13) . . ?
C69 P4 Fe2 120.21(12) . . ?
C1 N1 C12 102.7(2) . . ?
C1 N1 Fe1 126.6(2) . . ?
C12 N1 Fe1 126.45(19) . . ?
C39 N2 C50 106.3(3) . . ?
C39 N2 Fe2 121.7(2) . . ?
C50 N2 Fe2 127.7(2) . . ?
N4 N3 Fe1 166.3(3) . . ?
N3 N4 Fe2 170.9(3) . . ?
N1 C1 C2 126.2(3) . . ?
N1 C1 C6 113.4(3) . . ?
C2 C1 C6 120.3(3) . . ?
C1 C2 C3 115.3(3) . . ?
C1 C2 C21 123.1(3) . . ?
C3 C2 C21 121.0(3) . . ?
C2 C3 C4 125.2(3) . . ?
C2 C3 H3 117.4 . . ?
C4 C3 H3 117.4 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 C13 119.6(3) . . ?
C3 C4 C13 121.3(3) . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C5 C6 C7 131.9(3) . . ?
C5 C6 C1 122.3(3) . . ?
C7 C6 C1 105.8(3) . . ?
C6 C7 C8 132.7(3) . . ?
C6 C7 C12 104.0(3) . . ?
C8 C7 C12 123.3(3) . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 117.2(3) . . ?
C8 C9 C17 120.9(3) . . ?
C10 C9 C17 121.8(3) . . ?
C11 C10 C9 126.4(3) . . ?
C11 C10 H10 116.8 . . ?
C9 C10 H10 116.8 . . ?
C12 C11 C10 115.2(3) . . ?
C12 C11 C22 123.9(3) . . ?
C10 C11 C22 120.6(3) . . ?
C11 C12 N1 127.0(3) . . ?
C11 C12 C7 119.1(3) . . ?
N1 C12 C7 113.9(3) . . ?
C14 C13 C15 103.4(5) . . ?
C14 C13 C16 107.3(4) . . ?
C15 C13 C16 112.2(4) . . ?
C14 C13 C4 108.5(3) . . ?
C15 C13 C4 114.6(3) . . ?
C16 C13 C4 110.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 104.5(5) . . ?
C19 C17 C20 110.6(6) . . ?
C18 C17 C20 106.1(5) . . ?
C19 C17 C9 107.7(3) . . ?
C18 C17 C9 111.4(4) . . ?
C20 C17 C9 116.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 P1 122.7(2) . . ?
C2 C21 H21A 106.7 . . ?
P1 C21 H21A 106.7 . . ?
C2 C21 H21B 106.7 . . ?
P1 C21 H21B 106.7 . . ?
H21A C21 H21B 106.6 . . ?
C11 C22 P2 123.5(2) . . ?
C11 C22 H22A 106.5 . . ?
P2 C22 H22A 106.5 . . ?
C11 C22 H22B 106.5 . . ?
P2 C22 H22B 106.5 . . ?
H22A C22 H22B 106.5 . . ?
C25 C23 C26 107.8(4) . . ?
C25 C23 C24 105.7(4) . . ?
C26 C23 C24 112.8(4) . . ?
C25 C23 P1 118.1(3) . . ?
C26 C23 P1 102.8(3) . . ?
C24 C23 P1 109.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C29 110.0(4) . . ?
C30 C27 C28 107.3(5) . . ?
C29 C27 C28 108.5(4) . . ?
C30 C27 P1 114.5(3) . . ?
C29 C27 P1 103.7(3) . . ?
C28 C27 P1 112.8(3) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 106.7(3) . . ?
C32 C31 C34 107.3(3) . . ?
C33 C31 C34 110.4(3) . . ?
C32 C31 P2 107.7(2) . . ?
C33 C31 P2 115.9(3) . . ?
C34 C31 P2 108.6(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C35 C37 104.6(3) . . ?
C38 C35 C36 111.7(3) . . ?
C37 C35 C36 111.7(3) . . ?
C38 C35 P2 106.0(2) . . ?
C37 C35 P2 115.2(3) . . ?
C36 C35 P2 107.6(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 C44 110.3(3) . . ?
N2 C39 C40 128.8(3) . . ?
C44 C39 C40 120.8(3) . . ?
C41 C40 C39 116.9(3) . . ?
C41 C40 C59 116.3(3) . . ?
C39 C40 C59 126.8(3) . . ?
C40 C41 C42 123.0(3) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 118.8(3) . . ?
C41 C42 C51 118.6(3) . . ?
C43 C42 C51 122.7(3) . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C39 119.6(3) . . ?
C43 C44 C45 134.0(3) . . ?
C39 C44 C45 106.4(3) . . ?
C50 C45 C46 120.8(3) . . ?
C50 C45 C44 105.4(3) . . ?
C46 C45 C44 133.7(3) . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 117.9(3) . . ?
C46 C47 C55 122.9(3) . . ?
C48 C47 C55 119.1(3) . . ?
C47 C48 C49 123.5(3) . . ?
C47 C48 H48 118.3 . . ?
C49 C48 H48 118.3 . . ?
C48 C49 C50 117.5(3) . . ?
C48 C49 C60 121.4(3) . . ?
C50 C49 C60 120.9(3) . . ?
N2 C50 C45 111.4(3) . . ?
N2 C50 C49 128.7(3) . . ?
C45 C50 C49 119.8(3) . . ?
C52 C51 C53 105.8(5) . . ?
C52 C51 C42 108.8(4) . . ?
C53 C51 C42 111.2(3) . . ?
C52 C51 C54 107.1(6) . . ?
C53 C51 C54 111.6(4) . . ?
C42 C51 C54 112.0(4) . . ?
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 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C55 C57 107.0(4) . . ?
C58 C55 C47 106.7(3) . . ?
C57 C55 C47 112.1(3) . . ?
C58 C55 C56 109.5(4) . . ?
C57 C55 C56 107.9(4) . . ?
C47 C55 C56 113.4(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C40 C59 P3 120.1(2) . . ?
C40 C59 H59A 107.3 . . ?
P3 C59 H59A 107.3 . . ?
C40 C59 H59B 107.3 . . ?
P3 C59 H59B 107.3 . . ?
H59A C59 H59B 106.9 . . ?
C49 C60 P4 116.8(2) . . ?
C49 C60 H60A 108.1 . . ?
P4 C60 H60A 108.1 . . ?
C49 C60 H60B 108.1 . . ?
P4 C60 H60B 108.1 . . ?
H60A C60 H60B 107.3 . . ?
C64 C61 C63 106.1(3) . . ?
C64 C61 C62 110.7(3) . . ?
C63 C61 C62 107.7(3) . . ?
C64 C61 P3 103.0(2) . . ?
C63 C61 P3 111.8(2) . . ?
C62 C61 P3 117.1(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68 C65 C67 108.6(3) . . ?
C68 C65 C66 111.2(3) . . ?
C67 C65 C66 108.3(3) . . ?
C68 C65 P3 106.1(2) . . ?
C67 C65 P3 106.8(2) . . ?
C66 C65 P3 115.5(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C72 110.7(3) . . ?
C70 C69 C71 106.3(4) . . ?
C72 C69 C71 107.0(3) . . ?
C70 C69 P4 109.5(3) . . ?
C72 C69 P4 104.9(3) . . ?
C71 C69 P4 118.4(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C75 103.8(4) . . ?
C74 C73 C76 108.9(3) . . ?
C75 C73 C76 113.0(4) . . ?
C74 C73 P4 110.3(3) . . ?
C75 C73 P4 106.0(3) . . ?
C76 C73 P4 114.4(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 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
N1 Fe1 N3 N4 -16.1(11) . . . . ?
P1 Fe1 N3 N4 -126.8(11) . . . . ?
P2 Fe1 N3 N4 83.7(11) . . . . ?
C12 N1 C1 C2 173.6(3) . . . . ?
Fe1 N1 C1 C2 -28.6(4) . . . . ?
C12 N1 C1 C6 -3.3(3) . . . . ?
Fe1 N1 C1 C6 154.5(2) . . . . ?
N1 C1 C2 C3 176.7(3) . . . . ?
C6 C1 C2 C3 -6.6(4) . . . . ?
N1 C1 C2 C21 -12.0(5) . . . . ?
C6 C1 C2 C21 164.7(3) . . . . ?
C1 C2 C3 C4 2.0(5) . . . . ?
C21 C2 C3 C4 -169.5(3) . . . . ?
C2 C3 C4 C5 3.4(5) . . . . ?
C2 C3 C4 C13 178.1(3) . . . . ?
C3 C4 C5 C6 -3.8(4) . . . . ?
C13 C4 C5 C6 -178.6(3) . . . . ?
C4 C5 C6 C7 178.0(3) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
N1 C1 C6 C5 -176.5(3) . . . . ?
C2 C1 C6 C5 6.4(5) . . . . ?
N1 C1 C6 C7 4.4(3) . . . . ?
C2 C1 C6 C7 -172.7(3) . . . . ?
C5 C6 C7 C8 -2.2(6) . . . . ?
C1 C6 C7 C8 176.8(3) . . . . ?
C5 C6 C7 C12 177.7(3) . . . . ?
C1 C6 C7 C12 -3.4(3) . . . . ?
C6 C7 C8 C9 -179.9(3) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C7 C8 C9 C17 -178.4(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C17 C9 C10 C11 177.4(3) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
C9 C10 C11 C22 -173.1(3) . . . . ?
C10 C11 C12 N1 177.7(3) . . . . ?
C22 C11 C12 N1 -7.7(5) . . . . ?
C10 C11 C12 C7 -2.2(4) . . . . ?
C22 C11 C12 C7 172.4(3) . . . . ?
C1 N1 C12 C11 -178.9(3) . . . . ?
Fe1 N1 C12 C11 23.3(4) . . . . ?
C1 N1 C12 C7 0.9(3) . . . . ?
Fe1 N1 C12 C7 -156.9(2) . . . . ?
C6 C7 C12 C11 -178.5(3) . . . . ?
C8 C7 C12 C11 1.4(5) . . . . ?
C6 C7 C12 N1 1.6(3) . . . . ?
C8 C7 C12 N1 -178.5(3) . . . . ?
C5 C4 C13 C14 93.2(5) . . . . ?
C3 C4 C13 C14 -81.5(5) . . . . ?
C5 C4 C13 C15 -21.8(6) . . . . ?
C3 C4 C13 C15 163.5(5) . . . . ?
C5 C4 C13 C16 -149.6(4) . . . . ?
C3 C4 C13 C16 35.8(5) . . . . ?
C8 C9 C17 C19 114.9(5) . . . . ?
C10 C9 C17 C19 -62.6(6) . . . . ?
C8 C9 C17 C18 -131.0(4) . . . . ?
C10 C9 C17 C18 51.5(5) . . . . ?
C8 C9 C17 C20 -9.6(7) . . . . ?
C10 C9 C17 C20 173.0(5) . . . . ?
C1 C2 C21 P1 50.6(4) . . . . ?
C3 C2 C21 P1 -138.6(3) . . . . ?
C23 P1 C21 C2 84.7(3) . . . . ?
C27 P1 C21 C2 -161.4(3) . . . . ?
Fe1 P1 C21 C2 -38.5(3) . . . . ?
C12 C11 C22 P2 32.3(4) . . . . ?
C10 C11 C22 P2 -153.4(3) . . . . ?
C35 P2 C22 C11 73.0(3) . . . . ?
C31 P2 C22 C11 -171.6(3) . . . . ?
Fe1 P2 C22 C11 -53.4(3) . . . . ?
C21 P1 C23 C25 56.6(5) . . . . ?
C27 P1 C23 C25 -55.2(5) . . . . ?
Fe1 P1 C23 C25 169.1(4) . . . . ?
C21 P1 C23 C26 -61.9(3) . . . . ?
C27 P1 C23 C26 -173.6(3) . . . . ?
Fe1 P1 C23 C26 50.6(3) . . . . ?
C21 P1 C23 C24 177.8(3) . . . . ?
C27 P1 C23 C24 66.1(4) . . . . ?
Fe1 P1 C23 C24 -69.7(4) . . . . ?
C23 P1 C27 C30 57.1(4) . . . . ?
C21 P1 C27 C30 -54.2(4) . . . . ?
Fe1 P1 C27 C30 -166.9(4) . . . . ?
C23 P1 C27 C29 176.9(3) . . . . ?
C21 P1 C27 C29 65.7(3) . . . . ?
Fe1 P1 C27 C29 -47.1(3) . . . . ?
C23 P1 C27 C28 -66.0(4) . . . . ?
C21 P1 C27 C28 -177.2(4) . . . . ?
Fe1 P1 C27 C28 70.1(4) . . . . ?
C22 P2 C35 C38 -75.3(3) . . . . ?
C31 P2 C35 C38 170.9(3) . . . . ?
Fe1 P2 C35 C38 30.3(3) . . . . ?
C22 P2 C35 C37 39.9(3) . . . . ?
C31 P2 C35 C37 -73.9(3) . . . . ?
Fe1 P2 C35 C37 145.5(2) . . . . ?
C22 P2 C35 C36 165.1(2) . . . . ?
C31 P2 C35 C36 51.4(3) . . . . ?
Fe1 P2 C35 C36 -89.3(2) . . . . ?
C50 N2 C39 C44 4.3(3) . . . . ?
Fe2 N2 C39 C44 -154.1(2) . . . . ?
C50 N2 C39 C40 -172.5(3) . . . . ?
Fe2 N2 C39 C40 29.1(4) . . . . ?
N2 C39 C40 C41 -179.6(3) . . . . ?
C44 C39 C40 C41 4.0(5) . . . . ?
N2 C39 C40 C59 1.7(5) . . . . ?
C44 C39 C40 C59 -174.8(3) . . . . ?
C39 C40 C41 C42 -0.2(5) . . . . ?
C59 C40 C41 C42 178.7(3) . . . . ?
C40 C41 C42 C43 -2.9(6) . . . . ?
C40 C41 C42 C51 177.5(4) . . . . ?
C41 C42 C43 C44 2.3(6) . . . . ?
C51 C42 C43 C44 -178.1(4) . . . . ?
C42 C43 C44 C39 1.3(5) . . . . ?
C42 C43 C44 C45 -176.7(4) . . . . ?
N2 C39 C44 C43 178.4(3) . . . . ?
C40 C39 C44 C43 -4.6(5) . . . . ?
N2 C39 C44 C45 -3.1(4) . . . . ?
C40 C39 C44 C45 174.0(3) . . . . ?
C43 C44 C45 C50 178.9(4) . . . . ?
C39 C44 C45 C50 0.7(4) . . . . ?
C43 C44 C45 C46 1.7(7) . . . . ?
C39 C44 C45 C46 -176.5(4) . . . . ?
C50 C45 C46 C47 -0.8(5) . . . . ?
C44 C45 C46 C47 176.1(4) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C45 C46 C47 C55 -176.0(3) . . . . ?
C46 C47 C48 C49 0.6(6) . . . . ?
C55 C47 C48 C49 176.6(3) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C47 C48 C49 C60 -175.5(3) . . . . ?
C39 N2 C50 C45 -3.9(4) . . . . ?
Fe2 N2 C50 C45 152.8(2) . . . . ?
C39 N2 C50 C49 174.2(3) . . . . ?
Fe2 N2 C50 C49 -29.1(5) . . . . ?
C46 C45 C50 N2 179.6(3) . . . . ?
C44 C45 C50 N2 2.0(4) . . . . ?
C46 C45 C50 C49 1.3(5) . . . . ?
C44 C45 C50 C49 -176.3(3) . . . . ?
C48 C49 C50 N2 -178.8(3) . . . . ?
C60 C49 C50 N2 -3.4(5) . . . . ?
C48 C49 C50 C45 -0.8(5) . . . . ?
C60 C49 C50 C45 174.6(3) . . . . ?
C41 C42 C51 C52 -62.3(6) . . . . ?
C43 C42 C51 C52 118.1(5) . . . . ?
C41 C42 C51 C53 -178.4(4) . . . . ?
C43 C42 C51 C53 2.0(6) . . . . ?
C41 C42 C51 C54 56.0(6) . . . . ?
C43 C42 C51 C54 -123.6(5) . . . . ?
C46 C47 C55 C58 110.5(5) . . . . ?
C48 C47 C55 C58 -65.3(5) . . . . ?
C46 C47 C55 C57 -6.3(5) . . . . ?
C48 C47 C55 C57 177.9(4) . . . . ?
C46 C47 C55 C56 -128.8(4) . . . . ?
C48 C47 C55 C56 55.4(5) . . . . ?
C41 C40 C59 P3 -159.4(3) . . . . ?
C39 C40 C59 P3 19.4(5) . . . . ?
C65 P3 C59 C40 78.1(3) . . . . ?
C61 P3 C59 C40 -171.5(3) . . . . ?
Fe2 P3 C59 C40 -48.1(3) . . . . ?
C48 C49 C60 P4 -131.3(3) . . . . ?
C50 C49 C60 P4 53.4(4) . . . . ?
C73 P4 C60 C49 -178.2(3) . . . . ?
C69 P4 C60 C49 67.0(3) . . . . ?
Fe2 P4 C60 C49 -57.4(3) . . . . ?
C59 P3 C65 C68 -170.0(3) . . . . ?
C61 P3 C65 C68 83.7(3) . . . . ?
Fe2 P3 C65 C68 -64.0(3) . . . . ?
C59 P3 C65 C67 -54.3(3) . . . . ?
C61 P3 C65 C67 -160.5(3) . . . . ?
Fe2 P3 C65 C67 51.8(3) . . . . ?
C59 P3 C65 C66 66.3(3) . . . . ?
C61 P3 C65 C66 -40.0(3) . . . . ?
Fe2 P3 C65 C66 172.3(2) . . . . ?
C60 P4 C73 C74 166.6(3) . . . . ?
C69 P4 C73 C74 -84.6(3) . . . . ?
Fe2 P4 C73 C74 54.8(4) . . . . ?
C60 P4 C73 C75 54.9(3) . . . . ?
C69 P4 C73 C75 163.6(3) . . . . ?
Fe2 P4 C73 C75 -56.9(3) . . . . ?
C60 P4 C73 C76 -70.3(4) . . . . ?
C69 P4 C73 C76 38.4(4) . . . . ?
Fe2 P4 C73 C76 177.9(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_8a
_database_code_depnum_ccdc_archive 'CCDC 1546203'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C82 H140 Fe2 N2 O P4'
_chemical_formula_moiety         'C82 H140 Fe2 N2 O P4'
_chemical_formula_weight         1405.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   23.1407(4)
_cell_length_b                   14.8928(3)
_cell_length_c                   24.4042(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.8868(7)
_cell_angle_gamma                90.0000
_cell_volume                     8399.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51411
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064.00
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.986

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            79684
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             19147
_reflns_number_gt                12482
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1077
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19147
_refine_ls_number_parameters     853
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 1.14618(2) 0.22299(2) 0.23660(2) 0.02414(9) Uani 1 1 d . . . . .
Fe2 Fe 0.78287(2) 0.41096(2) 0.11876(2) 0.02639(9) Uani 1 1 d . . . . .
P1 P 1.19976(3) 0.35508(4) 0.27128(2) 0.02524(14) Uani 1 1 d . . . . .
P2 P 1.05206(3) 0.22377(4) 0.18013(2) 0.02512(14) Uani 1 1 d . . . . .
P3 P 0.72184(3) 0.37233(4) 0.19395(3) 0.02837(15) Uani 1 1 d . . . . .
P4 P 0.78513(3) 0.53152(4) 0.05118(2) 0.02717(15) Uani 1 1 d . . . . .
O1 O 1.03740(14) 0.1869(2) 0.45615(10) 0.0802(8) Uani 1 1 d . . . . .
N1 N 1.18557(8) 0.21480(12) 0.16574(7) 0.0233(4) Uani 1 1 d . . . . .
N2 N 0.84782(9) 0.46021(13) 0.16719(7) 0.0256(4) Uani 1 1 d . . . . .
C1 C 1.24106(10) 0.24342(15) 0.15570(9) 0.0236(5) Uani 1 1 d . . . . .
C2 C 1.27221(11) 0.31564(16) 0.18038(9) 0.0257(5) Uani 1 1 d . . . . .
C3 C 1.32890(11) 0.32676(17) 0.16609(10) 0.0313(6) Uani 1 1 d . . . . .
H3 H 1.351177 0.372872 0.183841 0.038 Uiso 1 1 calc R U . . .
C4 C 1.35560(11) 0.27349(18) 0.12661(10) 0.0315(6) Uani 1 1 d . . . . .
C5 C 1.32193(11) 0.20953(16) 0.09874(10) 0.0296(6) Uani 1 1 d . . . . .
H5 H 1.337737 0.175523 0.070157 0.036 Uiso 1 1 calc R U . . .
C6 C 1.26497(10) 0.19500(15) 0.11257(9) 0.0237(5) Uani 1 1 d . . . . .
C7 C 1.21938(11) 0.13665(15) 0.09145(9) 0.0242(5) Uani 1 1 d . . . . .
C8 C 1.21408(11) 0.07833(15) 0.04641(9) 0.0274(5) Uani 1 1 d . . . . .
H8 H 1.246387 0.067563 0.024803 0.033 Uiso 1 1 calc R U . . .
C9 C 1.16188(11) 0.03649(15) 0.03341(9) 0.0283(5) Uani 1 1 d . . . . .
C10 C 1.11579(11) 0.05205(15) 0.06784(9) 0.0282(5) Uani 1 1 d . . . . .
H10 H 1.079973 0.023026 0.059001 0.034 Uiso 1 1 calc R U . . .
C11 C 1.11936(11) 0.10708(15) 0.11386(9) 0.0245(5) Uani 1 1 d . . . . .
C12 C 1.17251(10) 0.15096(15) 0.12524(9) 0.0233(5) Uani 1 1 d . . . . .
C13 C 1.41982(12) 0.2867(2) 0.11528(11) 0.0392(7) Uani 1 1 d . . . . .
C14A C 1.4523(3) 0.2042(4) 0.1322(3) 0.065(2) Uani 0.6 1 d . . P A 1
H14A H 1.436346 0.152596 0.111593 0.078 Uiso 0.6 1 calc R U P A 1
H14B H 1.448754 0.194008 0.171545 0.078 Uiso 0.6 1 calc R U P A 1
H14C H 1.493202 0.211593 0.124543 0.078 Uiso 0.6 1 calc R U P A 1
C15A C 1.4481(2) 0.3663(4) 0.1519(2) 0.0465(12) Uani 0.6 1 d . . P A 1
H15A H 1.445658 0.351519 0.190889 0.056 Uiso 0.6 1 calc R U P A 1
H15B H 1.427251 0.422327 0.143867 0.056 Uiso 0.6 1 calc R U P A 1
H15C H 1.488830 0.373492 0.143465 0.056 Uiso 0.6 1 calc R U P A 1
C16A C 1.4265(2) 0.3134(5) 0.0569(2) 0.0587(16) Uani 0.6 1 d . . P A 1
H16A H 1.467581 0.321892 0.050477 0.070 Uiso 0.6 1 calc R U P A 1
H16B H 1.405571 0.369622 0.049290 0.070 Uiso 0.6 1 calc R U P A 1
H16C H 1.410611 0.266129 0.032544 0.070 Uiso 0.6 1 calc R U P A 1
C14B C 1.4555(4) 0.2450(11) 0.1620(4) 0.085(4) Uani 0.4 1 d . . P A 2
H14D H 1.496626 0.250137 0.154806 0.102 Uiso 0.4 1 calc R U P A 2
H14E H 1.445120 0.181495 0.165243 0.102 Uiso 0.4 1 calc R U P A 2
H14F H 1.447826 0.276260 0.196182 0.102 Uiso 0.4 1 calc R U P A 2
C15B C 1.4335(4) 0.3770(7) 0.1033(5) 0.079(3) Uani 0.4 1 d . . P A 2
H15D H 1.405232 0.400453 0.075650 0.095 Uiso 0.4 1 calc R U P A 2
H15E H 1.472320 0.379861 0.089135 0.095 Uiso 0.4 1 calc R U P A 2
H15F H 1.432349 0.413070 0.136790 0.095 Uiso 0.4 1 calc R U P A 2
C16B C 1.4365(3) 0.2279(7) 0.0626(3) 0.054(2) Uani 0.4 1 d . . P A 2
H16D H 1.408698 0.239992 0.031873 0.064 Uiso 0.4 1 calc R U P A 2
H16E H 1.435554 0.163901 0.071850 0.064 Uiso 0.4 1 calc R U P A 2
H16F H 1.475513 0.244159 0.052093 0.064 Uiso 0.4 1 calc R U P A 2
C17 C 1.15161(12) -0.02489(17) -0.01663(10) 0.0345(6) Uani 1 1 d . . . . .
C18 C 1.12993(15) -0.11627(19) 0.00109(12) 0.0485(8) Uani 1 1 d . . . . .
H18A H 1.094678 -0.108609 0.021234 0.058 Uiso 1 1 calc R U . . .
H18B H 1.121423 -0.153603 -0.031385 0.058 Uiso 1 1 calc R U . . .
H18C H 1.159716 -0.145481 0.024854 0.058 Uiso 1 1 calc R U . . .
C19 C 1.20609(15) -0.0384(2) -0.04767(12) 0.0539(9) Uani 1 1 d . . . . .
H19A H 1.220604 0.019970 -0.059383 0.065 Uiso 1 1 calc R U . . .
H19B H 1.235590 -0.067935 -0.023724 0.065 Uiso 1 1 calc R U . . .
H19C H 1.197296 -0.076057 -0.079963 0.065 Uiso 1 1 calc R U . . .
C20 C 1.10565(17) 0.0187(2) -0.05598(13) 0.0643(10) Uani 1 1 d . . . . .
H20A H 1.069981 0.028131 -0.036739 0.077 Uiso 1 1 calc R U . . .
H20B H 1.120029 0.076634 -0.068665 0.077 Uiso 1 1 calc R U . . .
H20C H 1.097700 -0.020795 -0.087565 0.077 Uiso 1 1 calc R U . . .
C21 C 1.24341(11) 0.38740(16) 0.21335(9) 0.0287(6) Uani 1 1 d . . . . .
H21A H 1.218126 0.422732 0.187499 0.034 Uiso 1 1 calc R U . . .
H21B H 1.274161 0.428436 0.227878 0.034 Uiso 1 1 calc R U . . .
C22 C 1.06798(11) 0.11315(16) 0.14962(10) 0.0290(5) Uani 1 1 d . . . . .
H22A H 1.073972 0.069443 0.179943 0.035 Uiso 1 1 calc R U . . .
H22B H 1.033222 0.093693 0.127437 0.035 Uiso 1 1 calc R U . . .
C23 C 1.25495(12) 0.32768(17) 0.32807(10) 0.0334(6) Uani 1 1 d . . . . .
C24 C 1.28852(13) 0.24679(18) 0.30760(11) 0.0398(7) Uani 1 1 d . . . . .
H24A H 1.261515 0.197770 0.298336 0.048 Uiso 1 1 calc R U . . .
H24B H 1.308889 0.263909 0.274940 0.048 Uiso 1 1 calc R U . . .
H24C H 1.316652 0.226894 0.336433 0.048 Uiso 1 1 calc R U . . .
C25 C 1.22483(15) 0.2971(2) 0.37945(11) 0.0580(9) Uani 1 1 d . . . . .
H25A H 1.197309 0.249041 0.369637 0.070 Uiso 1 1 calc R U . . .
H25B H 1.253823 0.274853 0.406799 0.070 Uiso 1 1 calc R U . . .
H25C H 1.204114 0.347962 0.394752 0.070 Uiso 1 1 calc R U . . .
C26 C 1.29808(14) 0.40256(19) 0.34210(13) 0.0503(8) Uani 1 1 d . . . . .
H26A H 1.277419 0.455095 0.355316 0.060 Uiso 1 1 calc R U . . .
H26B H 1.326161 0.381853 0.370751 0.060 Uiso 1 1 calc R U . . .
H26C H 1.318398 0.418868 0.309258 0.060 Uiso 1 1 calc R U . . .
C27 C 1.16052(12) 0.46350(17) 0.28480(10) 0.0348(6) Uani 1 1 d . . . . .
C28 C 1.13512(19) 0.4605(2) 0.34128(14) 0.0737(12) Uani 1 1 d . . . . .
H28A H 1.166550 0.456180 0.369613 0.088 Uiso 1 1 calc R U . . .
H28B H 1.112733 0.515243 0.346955 0.088 Uiso 1 1 calc R U . . .
H28C H 1.109776 0.408018 0.343545 0.088 Uiso 1 1 calc R U . . .
C29 C 1.11183(15) 0.4701(2) 0.24124(14) 0.0590(9) Uani 1 1 d . . . . .
H29A H 1.087255 0.416673 0.242778 0.071 Uiso 1 1 calc R U . . .
H29B H 1.088678 0.523808 0.247734 0.071 Uiso 1 1 calc R U . . .
H29C H 1.128029 0.474128 0.204978 0.071 Uiso 1 1 calc R U . . .
C30 C 1.19768(14) 0.54763(18) 0.28108(14) 0.0523(8) Uani 1 1 d . . . . .
H30A H 1.229622 0.544973 0.308963 0.063 Uiso 1 1 calc R U . . .
H30B H 1.213323 0.551157 0.244563 0.063 Uiso 1 1 calc R U . . .
H30C H 1.173972 0.600837 0.287319 0.063 Uiso 1 1 calc R U . . .
C31 C 0.98643(11) 0.20012(18) 0.22041(10) 0.0342(6) Uani 1 1 d . . . . .
C32 C 0.99843(13) 0.1143(2) 0.25392(12) 0.0465(7) Uani 1 1 d . . . . .
H32A H 1.034847 0.121044 0.275824 0.056 Uiso 1 1 calc R U . . .
H32B H 0.966747 0.104046 0.278342 0.056 Uiso 1 1 calc R U . . .
H32C H 1.001373 0.063129 0.228991 0.056 Uiso 1 1 calc R U . . .
C33 C 0.92951(12) 0.1874(2) 0.18683(12) 0.0474(7) Uani 1 1 d . . . . .
H33A H 0.933468 0.137746 0.160938 0.057 Uiso 1 1 calc R U . . .
H33B H 0.898567 0.173647 0.211500 0.057 Uiso 1 1 calc R U . . .
H33C H 0.919970 0.242647 0.166518 0.057 Uiso 1 1 calc R U . . .
C34 C 0.98058(14) 0.2776(2) 0.26097(11) 0.0488(8) Uani 1 1 d . . . . .
H34A H 1.017186 0.285502 0.282398 0.059 Uiso 1 1 calc R U . . .
H34B H 0.971103 0.332961 0.240741 0.059 Uiso 1 1 calc R U . . .
H34C H 0.949700 0.263961 0.285723 0.059 Uiso 1 1 calc R U . . .
C35 C 1.03249(12) 0.29879(17) 0.11920(10) 0.0328(6) Uani 1 1 d . . . . .
C36 C 0.99717(13) 0.38000(19) 0.13689(12) 0.0437(7) Uani 1 1 d . . . . .
H36A H 1.018547 0.411786 0.166657 0.052 Uiso 1 1 calc R U . . .
H36B H 0.990468 0.420610 0.105616 0.052 Uiso 1 1 calc R U . . .
H36C H 0.959941 0.359479 0.149685 0.052 Uiso 1 1 calc R U . . .
C37 C 1.08918(12) 0.33403(18) 0.09727(11) 0.0376(6) Uani 1 1 d . . . . .
H37A H 1.111105 0.366194 0.126533 0.045 Uiso 1 1 calc R U . . .
H37B H 1.112187 0.283462 0.084750 0.045 Uiso 1 1 calc R U . . .
H37C H 1.080457 0.374957 0.066510 0.045 Uiso 1 1 calc R U . . .
C38 C 0.99915(13) 0.2488(2) 0.07259(11) 0.0450(7) Uani 1 1 d . . . . .
H38A H 1.021794 0.196990 0.061356 0.054 Uiso 1 1 calc R U . . .
H38B H 0.961918 0.228250 0.085348 0.054 Uiso 1 1 calc R U . . .
H38C H 0.992446 0.289381 0.041279 0.054 Uiso 1 1 calc R U . . .
C39 C 1.14840(12) 0.11540(18) 0.28995(11) 0.0381(6) Uani 1 1 d . . . . .
H39A H 1.127140 0.130595 0.322417 0.046 Uiso 1 1 calc R U . . .
H39B H 1.130432 0.063089 0.271649 0.046 Uiso 1 1 calc R U . . .
H39C H 1.188667 0.101419 0.301106 0.046 Uiso 1 1 calc R U . . .
C40 C 0.85804(10) 0.44590(16) 0.22336(9) 0.0261(5) Uani 1 1 d . . . . .
C41 C 0.82933(11) 0.38784(16) 0.25828(10) 0.0285(5) Uani 1 1 d . . . . .
C42 C 0.84768(11) 0.38753(17) 0.31327(10) 0.0320(6) Uani 1 1 d . . . . .
H42 H 0.828642 0.348328 0.337218 0.038 Uiso 1 1 calc R U . . .
C43 C 0.89287(11) 0.44182(17) 0.33589(10) 0.0308(6) Uani 1 1 d . . . . .
C44 C 0.92036(11) 0.49861(16) 0.30072(9) 0.0290(5) Uani 1 1 d . . . . .
H44 H 0.950957 0.536145 0.314474 0.035 Uiso 1 1 calc R U . . .
C45 C 0.90328(10) 0.50093(15) 0.24505(9) 0.0243(5) Uani 1 1 d . . . . .
C46 C 0.92269(10) 0.55246(16) 0.19949(9) 0.0261(5) Uani 1 1 d . . . . .
C47 C 0.96492(11) 0.61829(16) 0.19510(10) 0.0294(5) Uani 1 1 d . . . . .
H47 H 0.987503 0.636613 0.226724 0.035 Uiso 1 1 calc R U . . .
C48 C 0.97408(11) 0.65723(17) 0.14451(10) 0.0311(6) Uani 1 1 d . . . . .
C49 C 0.93986(11) 0.62634(18) 0.09901(10) 0.0334(6) Uani 1 1 d . . . . .
H49 H 0.946567 0.651666 0.064174 0.040 Uiso 1 1 calc R U . . .
C50 C 0.89731(11) 0.56192(16) 0.10150(9) 0.0285(5) Uani 1 1 d . . . . .
C51 C 0.88800(10) 0.52402(15) 0.15336(9) 0.0255(5) Uani 1 1 d . . . . .
C52 C 0.91067(12) 0.43362(19) 0.39711(10) 0.0380(7) Uani 1 1 d . . . . .
C53 C 0.85822(15) 0.4510(2) 0.43168(11) 0.0561(9) Uani 1 1 d . . . . .
H53A H 0.827209 0.408777 0.420936 0.067 Uiso 1 1 calc R U . . .
H53B H 0.869440 0.442741 0.470609 0.067 Uiso 1 1 calc R U . . .
H53C H 0.844510 0.512640 0.425563 0.067 Uiso 1 1 calc R U . . .
C54 C 0.95837(16) 0.5003(2) 0.41466(12) 0.0609(10) Uani 1 1 d . . . . .
H54A H 0.944751 0.561659 0.407330 0.073 Uiso 1 1 calc R U . . .
H54B H 0.968152 0.493369 0.453971 0.073 Uiso 1 1 calc R U . . .
H54C H 0.992760 0.488623 0.393919 0.073 Uiso 1 1 calc R U . . .
C55 C 0.93294(15) 0.3384(2) 0.40895(12) 0.0531(8) Uani 1 1 d . . . . .
H55A H 0.902824 0.294848 0.397917 0.064 Uiso 1 1 calc R U . . .
H55B H 0.967431 0.327363 0.388235 0.064 Uiso 1 1 calc R U . . .
H55C H 0.942823 0.332109 0.448287 0.064 Uiso 1 1 calc R U . . .
C56 C 1.02004(12) 0.72926(19) 0.13612(11) 0.0412(7) Uani 1 1 d . . . . .
C57 C 1.04878(14) 0.7606(2) 0.19025(13) 0.0538(8) Uani 1 1 d . . . . .
H57A H 1.067001 0.709224 0.209382 0.065 Uiso 1 1 calc R U . . .
H57B H 1.078271 0.805708 0.183098 0.065 Uiso 1 1 calc R U . . .
H57C H 1.019572 0.786894 0.213130 0.065 Uiso 1 1 calc R U . . .
C58 C 0.99208(16) 0.8108(2) 0.10736(14) 0.0622(10) Uani 1 1 d . . . . .
H58A H 0.973281 0.792068 0.072328 0.075 Uiso 1 1 calc R U . . .
H58B H 0.963172 0.836865 0.130677 0.075 Uiso 1 1 calc R U . . .
H58C H 1.021871 0.855680 0.100645 0.075 Uiso 1 1 calc R U . . .
C59 C 1.06666(14) 0.6905(2) 0.10027(13) 0.0574(9) Uani 1 1 d . . . . .
H59A H 1.048656 0.670074 0.065255 0.069 Uiso 1 1 calc R U . . .
H59B H 1.095401 0.736968 0.093450 0.069 Uiso 1 1 calc R U . . .
H59C H 1.085689 0.639652 0.119231 0.069 Uiso 1 1 calc R U . . .
C60 C 0.78076(12) 0.32477(18) 0.23894(11) 0.0372(6) Uani 1 1 d . . . . .
H60A H 0.763333 0.299476 0.271799 0.045 Uiso 1 1 calc R U . . .
H60B H 0.798150 0.274197 0.219230 0.045 Uiso 1 1 calc R U . . .
C61 C 0.86478(11) 0.53161(18) 0.04933(9) 0.0318(6) Uani 1 1 d . . . . .
H61A H 0.877587 0.470044 0.040625 0.038 Uiso 1 1 calc R U . . .
H61B H 0.875836 0.571191 0.018994 0.038 Uiso 1 1 calc R U . . .
C62 C 0.67144(13) 0.2743(2) 0.18017(11) 0.0427(7) Uani 1 1 d . . . . .
C63 C 0.62353(18) 0.3041(3) 0.1396(2) 0.1021(17) Uani 1 1 d . . . . .
H63A H 0.640492 0.331555 0.107605 0.122 Uiso 1 1 calc R U . . .
H63B H 0.600207 0.252031 0.127808 0.122 Uiso 1 1 calc R U . . .
H63C H 0.598912 0.348122 0.157073 0.122 Uiso 1 1 calc R U . . .
C64 C 0.6479(3) 0.2315(3) 0.23035(16) 0.126(2) Uani 1 1 d . . . . .
H64A H 0.680106 0.213166 0.255526 0.151 Uiso 1 1 calc R U . . .
H64B H 0.623540 0.274778 0.248719 0.151 Uiso 1 1 calc R U . . .
H64C H 0.624835 0.178688 0.219453 0.151 Uiso 1 1 calc R U . . .
C65 C 0.70471(17) 0.2019(2) 0.15063(16) 0.0708(11) Uani 1 1 d . . . . .
H65A H 0.720678 0.227525 0.117630 0.085 Uiso 1 1 calc R U . . .
H65B H 0.736313 0.179339 0.175088 0.085 Uiso 1 1 calc R U . . .
H65C H 0.678490 0.152440 0.140200 0.085 Uiso 1 1 calc R U . . .
C66 C 0.68549(14) 0.4594(2) 0.23560(13) 0.0546(8) Uani 1 1 d . . . . .
C67 C 0.6367(2) 0.4992(4) 0.2006(3) 0.194(4) Uani 1 1 d . . . . .
H67A H 0.651406 0.519710 0.165724 0.233 Uiso 1 1 calc R U . . .
H67B H 0.606721 0.453698 0.193367 0.233 Uiso 1 1 calc R U . . .
H67C H 0.620259 0.550271 0.219756 0.233 Uiso 1 1 calc R U . . .
C68 C 0.72792(15) 0.5337(2) 0.24941(14) 0.0571(9) Uani 1 1 d . . . . .
H68A H 0.760376 0.509909 0.272318 0.069 Uiso 1 1 calc R U . . .
H68B H 0.742376 0.558446 0.215492 0.069 Uiso 1 1 calc R U . . .
H68C H 0.708588 0.581237 0.269402 0.069 Uiso 1 1 calc R U . . .
C69 C 0.6657(4) 0.4265(4) 0.2899(2) 0.195(4) Uani 1 1 d . . . . .
H69A H 0.698753 0.401087 0.311382 0.234 Uiso 1 1 calc R U . . .
H69B H 0.649590 0.476740 0.310053 0.234 Uiso 1 1 calc R U . . .
H69C H 0.636051 0.380168 0.283664 0.234 Uiso 1 1 calc R U . . .
C70 C 0.75970(13) 0.49560(19) -0.02020(10) 0.0383(7) Uani 1 1 d . . . . .
C71 C 0.69833(15) 0.4594(3) -0.01682(13) 0.0656(10) Uani 1 1 d . . . . .
H71A H 0.697813 0.412745 0.011494 0.079 Uiso 1 1 calc R U . . .
H71B H 0.672342 0.508359 -0.007434 0.079 Uiso 1 1 calc R U . . .
H71C H 0.685417 0.433721 -0.052332 0.079 Uiso 1 1 calc R U . . .
C72 C 0.79839(17) 0.4190(2) -0.03847(12) 0.0606(10) Uani 1 1 d . . . . .
H72A H 0.838106 0.440958 -0.040898 0.073 Uiso 1 1 calc R U . . .
H72B H 0.797804 0.369985 -0.011715 0.073 Uiso 1 1 calc R U . . .
H72C H 0.784045 0.397049 -0.074482 0.073 Uiso 1 1 calc R U . . .
C73 C 0.76113(15) 0.5684(2) -0.06421(11) 0.0519(8) Uani 1 1 d . . . . .
H73A H 0.800685 0.591280 -0.066108 0.062 Uiso 1 1 calc R U . . .
H73B H 0.748348 0.542983 -0.099831 0.062 Uiso 1 1 calc R U . . .
H73C H 0.735272 0.617621 -0.054933 0.062 Uiso 1 1 calc R U . . .
C74 C 0.76516(13) 0.65201(17) 0.06385(10) 0.0374(6) Uani 1 1 d . . . . .
C75 C 0.70011(15) 0.6645(2) 0.05118(15) 0.0630(10) Uani 1 1 d . . . . .
H75A H 0.691063 0.652466 0.012205 0.076 Uiso 1 1 calc R U . . .
H75B H 0.678550 0.622668 0.073488 0.076 Uiso 1 1 calc R U . . .
H75C H 0.689128 0.726264 0.059743 0.076 Uiso 1 1 calc R U . . .
C76 C 0.79880(16) 0.7202(2) 0.03123(12) 0.0547(9) Uani 1 1 d . . . . .
H76A H 0.791641 0.709148 -0.008111 0.066 Uiso 1 1 calc R U . . .
H76B H 0.786097 0.781038 0.040080 0.066 Uiso 1 1 calc R U . . .
H76C H 0.840261 0.714160 0.040802 0.066 Uiso 1 1 calc R U . . .
C77 C 0.77737(16) 0.6713(2) 0.12481(11) 0.0505(8) Uani 1 1 d . . . . .
H77A H 0.756193 0.628301 0.146633 0.061 Uiso 1 1 calc R U . . .
H77B H 0.818955 0.665567 0.133810 0.061 Uiso 1 1 calc R U . . .
H77C H 0.764792 0.732445 0.133088 0.061 Uiso 1 1 calc R U . . .
C78 C 0.81463(14) 0.29629(17) 0.08485(11) 0.0428(7) Uani 1 1 d . . . . .
H78A H 0.784577 0.268910 0.060529 0.051 Uiso 1 1 calc R U . . .
H78B H 0.848224 0.311235 0.063712 0.051 Uiso 1 1 calc R U . . .
H78C H 0.826254 0.253921 0.114082 0.051 Uiso 1 1 calc R U . . .
C79 C 1.0960(3) 0.3106(4) 0.4853(2) 0.1201(19) Uani 1 1 d . . . . .
H79A H 1.133220 0.338453 0.478309 0.144 Uiso 1 1 calc R U . . .
H79B H 1.064715 0.353704 0.477231 0.144 Uiso 1 1 calc R U . . .
H79C H 1.095666 0.292480 0.523932 0.144 Uiso 1 1 calc R U . . .
C80 C 1.0876(2) 0.2328(4) 0.4509(2) 0.1074(16) Uani 1 1 d . . . . .
H80A H 1.089362 0.252114 0.412205 0.129 Uiso 1 1 calc R U . . .
H80B H 1.120219 0.191077 0.458765 0.129 Uiso 1 1 calc R U . . .
C81 C 1.0261(2) 0.1141(4) 0.4240(2) 0.1114(18) Uani 1 1 d . . . . .
H81A H 1.055348 0.067380 0.433547 0.134 Uiso 1 1 calc R U . . .
H81B H 1.030948 0.131418 0.385297 0.134 Uiso 1 1 calc R U . . .
C82 C 0.9701(2) 0.0756(4) 0.4279(2) 0.1171(18) Uani 1 1 d . . . . .
H82A H 0.966100 0.023769 0.403245 0.140 Uiso 1 1 calc R U . . .
H82B H 0.965026 0.056253 0.465694 0.140 Uiso 1 1 calc R U . . .
H82C H 0.940562 0.120456 0.417319 0.140 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N1 1.9986(19) . ?
Fe1 C39 2.064(2) . ?
Fe1 P1 2.4530(7) . ?
Fe1 P2 2.5181(7) . ?
Fe2 N2 2.0037(19) . ?
Fe2 C78 2.050(3) . ?
Fe2 P3 2.4400(8) . ?
Fe2 P4 2.4404(7) . ?
P1 C21 1.842(3) . ?
P1 C23 1.882(2) . ?
P1 C27 1.890(3) . ?
P2 C22 1.852(2) . ?
P2 C31 1.883(3) . ?
P2 C35 1.896(3) . ?
P3 C60 1.848(3) . ?
P3 C66 1.873(3) . ?
P3 C62 1.888(3) . ?
P4 C61 1.846(3) . ?
P4 C74 1.882(3) . ?
P4 C70 1.888(2) . ?
O1 C80 1.359(6) . ?
O1 C81 1.357(5) . ?
N1 C1 1.387(3) . ?
N1 C12 1.394(3) . ?
N2 C51 1.383(3) . ?
N2 C40 1.396(3) . ?
C1 C6 1.411(3) . ?
C1 C2 1.413(3) . ?
C2 C3 1.384(3) . ?
C2 C21 1.513(3) . ?
C3 C4 1.414(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 C13 1.538(4) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.442(3) . ?
C7 C8 1.401(3) . ?
C7 C12 1.411(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(4) . ?
C9 C17 1.534(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(3) . ?
C11 C22 1.513(3) . ?
C13 C15B 1.414(10) . ?
C13 C14A 1.488(7) . ?
C13 C16A 1.495(5) . ?
C13 C14B 1.506(11) . ?
C13 C15A 1.604(6) . ?
C13 C16B 1.619(8) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 C19 1.517(4) . ?
C17 C18 1.521(4) . ?
C17 C20 1.540(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.524(4) . ?
C23 C24 1.531(4) . ?
C23 C25 1.534(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 1.513(4) . ?
C27 C30 1.525(4) . ?
C27 C28 1.526(4) . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.528(4) . ?
C31 C34 1.531(4) . ?
C31 C32 1.535(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.534(4) . ?
C35 C36 1.534(4) . ?
C35 C37 1.534(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.404(3) . ?
C40 C45 1.412(3) . ?
C41 C42 1.387(3) . ?
C41 C60 1.521(3) . ?
C42 C43 1.412(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(3) . ?
C43 C52 1.535(3) . ?
C44 C45 1.396(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.441(3) . ?
C46 C47 1.392(3) . ?
C46 C51 1.414(3) . ?
C47 C48 1.390(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.408(3) . ?
C48 C56 1.532(4) . ?
C49 C50 1.378(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.412(3) . ?
C50 C61 1.515(3) . ?
C52 C54 1.530(4) . ?
C52 C55 1.531(4) . ?
C52 C53 1.535(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
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 C57 1.522(4) . ?
C56 C58 1.530(4) . ?
C56 C59 1.536(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C64 1.507(4) . ?
C62 C63 1.516(4) . ?
C62 C65 1.526(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.503(6) . ?
C66 C69 1.506(6) . ?
C66 C68 1.507(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.525(4) . ?
C70 C73 1.528(4) . ?
C70 C72 1.530(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C77 1.528(4) . ?
C74 C76 1.528(4) . ?
C74 C75 1.533(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.438(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.425(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 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
N1 Fe1 C39 120.04(10) . . ?
N1 Fe1 P1 95.90(6) . . ?
C39 Fe1 P1 114.14(8) . . ?
N1 Fe1 P2 86.92(6) . . ?
C39 Fe1 P2 110.01(8) . . ?
P1 Fe1 P2 126.39(2) . . ?
N2 Fe2 C78 105.64(10) . . ?
N2 Fe2 P3 95.05(6) . . ?
C78 Fe2 P3 109.88(9) . . ?
N2 Fe2 P4 95.07(6) . . ?
C78 Fe2 P4 108.65(8) . . ?
P3 Fe2 P4 135.61(3) . . ?
C21 P1 C23 104.11(12) . . ?
C21 P1 C27 101.40(12) . . ?
C23 P1 C27 111.78(11) . . ?
C21 P1 Fe1 103.41(8) . . ?
C23 P1 Fe1 113.12(8) . . ?
C27 P1 Fe1 120.44(9) . . ?
C22 P2 C31 103.02(12) . . ?
C22 P2 C35 104.68(11) . . ?
C31 P2 C35 110.63(12) . . ?
C22 P2 Fe1 91.82(8) . . ?
C31 P2 Fe1 114.30(8) . . ?
C35 P2 Fe1 126.70(9) . . ?
C60 P3 C66 106.31(14) . . ?
C60 P3 C62 103.89(12) . . ?
C66 P3 C62 109.97(15) . . ?
C60 P3 Fe2 95.71(9) . . ?
C66 P3 Fe2 122.54(11) . . ?
C62 P3 Fe2 115.10(9) . . ?
C61 P4 C74 104.90(13) . . ?
C61 P4 C70 104.06(12) . . ?
C74 P4 C70 110.73(12) . . ?
C61 P4 Fe2 94.16(8) . . ?
C74 P4 Fe2 125.21(8) . . ?
C70 P4 Fe2 113.50(9) . . ?
C80 O1 C81 119.2(4) . . ?
C1 N1 C12 104.72(18) . . ?
C1 N1 Fe1 126.94(14) . . ?
C12 N1 Fe1 124.28(15) . . ?
C51 N2 C40 105.19(18) . . ?
C51 N2 Fe2 126.94(14) . . ?
C40 N2 Fe2 127.47(16) . . ?
N1 C1 C6 112.09(19) . . ?
N1 C1 C2 128.0(2) . . ?
C6 C1 C2 119.8(2) . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 C21 119.9(2) . . ?
C1 C2 C21 122.4(2) . . ?
C2 C3 C4 123.8(2) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C13 121.6(2) . . ?
C3 C4 C13 120.7(2) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 C7 133.7(2) . . ?
C1 C6 C7 105.5(2) . . ?
C8 C7 C12 120.8(2) . . ?
C8 C7 C6 133.4(2) . . ?
C12 C7 C6 105.66(19) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 117.9(2) . . ?
C8 C9 C17 123.4(2) . . ?
C10 C9 C17 118.7(2) . . ?
C11 C10 C9 124.3(2) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C10 C11 C12 116.7(2) . . ?
C10 C11 C22 119.0(2) . . ?
C12 C11 C22 124.2(2) . . ?
N1 C12 C11 127.8(2) . . ?
N1 C12 C7 111.8(2) . . ?
C11 C12 C7 120.3(2) . . ?
C14A C13 C16A 114.1(5) . . ?
C15B C13 C14B 115.4(7) . . ?
C15B C13 C4 112.8(5) . . ?
C14A C13 C4 108.9(3) . . ?
C16A C13 C4 110.6(3) . . ?
C14B C13 C4 108.0(4) . . ?
C14A C13 C15A 105.6(4) . . ?
C16A C13 C15A 106.1(4) . . ?
C4 C13 C15A 111.5(3) . . ?
C15B C13 C16B 106.6(6) . . ?
C14B C13 C16B 103.5(7) . . ?
C4 C13 C16B 110.2(3) . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C19 C17 C18 108.5(2) . . ?
C19 C17 C9 112.2(2) . . ?
C18 C17 C9 110.3(2) . . ?
C19 C17 C20 108.1(2) . . ?
C18 C17 C20 109.1(3) . . ?
C9 C17 C20 108.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 P1 119.79(17) . . ?
C2 C21 H21A 107.4 . . ?
P1 C21 H21A 107.4 . . ?
C2 C21 H21B 107.4 . . ?
P1 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C11 C22 P2 117.58(17) . . ?
C11 C22 H22A 107.9 . . ?
P2 C22 H22A 107.9 . . ?
C11 C22 H22B 107.9 . . ?
P2 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C26 C23 C24 108.2(2) . . ?
C26 C23 C25 110.7(2) . . ?
C24 C23 C25 107.0(2) . . ?
C26 C23 P1 114.80(18) . . ?
C24 C23 P1 105.50(16) . . ?
C25 C23 P1 110.3(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C30 107.9(2) . . ?
C29 C27 C28 109.2(3) . . ?
C30 C27 C28 108.8(3) . . ?
C29 C27 P1 106.28(18) . . ?
C30 C27 P1 114.5(2) . . ?
C28 C27 P1 110.04(19) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C34 109.8(2) . . ?
C33 C31 C32 108.1(2) . . ?
C34 C31 C32 107.6(2) . . ?
C33 C31 P2 116.07(18) . . ?
C34 C31 P2 107.25(19) . . ?
C32 C31 P2 107.74(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C35 C36 109.6(2) . . ?
C38 C35 C37 108.3(2) . . ?
C36 C35 C37 107.8(2) . . ?
C38 C35 P2 112.77(19) . . ?
C36 C35 P2 110.71(18) . . ?
C37 C35 P2 107.49(17) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Fe1 C39 H39A 109.5 . . ?
Fe1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Fe1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 C41 128.9(2) . . ?
N2 C40 C45 111.4(2) . . ?
C41 C40 C45 119.7(2) . . ?
C42 C41 C40 117.3(2) . . ?
C42 C41 C60 118.9(2) . . ?
C40 C41 C60 123.8(2) . . ?
C41 C42 C43 124.1(2) . . ?
C41 C42 H42 117.9 . . ?
C43 C42 H42 117.9 . . ?
C44 C43 C42 117.5(2) . . ?
C44 C43 C52 122.9(2) . . ?
C42 C43 C52 119.5(2) . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 121.2(2) . . ?
C44 C45 C46 132.8(2) . . ?
C40 C45 C46 105.90(19) . . ?
C47 C46 C51 121.5(2) . . ?
C47 C46 C45 133.0(2) . . ?
C51 C46 C45 105.6(2) . . ?
C48 C47 C46 120.1(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 117.3(2) . . ?
C47 C48 C56 123.3(2) . . ?
C49 C48 C56 119.4(2) . . ?
C50 C49 C48 124.6(2) . . ?
C50 C49 H49 117.7 . . ?
C48 C49 H49 117.7 . . ?
C49 C50 C51 117.3(2) . . ?
C49 C50 C61 119.8(2) . . ?
C51 C50 C61 122.8(2) . . ?
N2 C51 C50 128.9(2) . . ?
N2 C51 C46 111.9(2) . . ?
C50 C51 C46 119.2(2) . . ?
C54 C52 C55 108.5(3) . . ?
C54 C52 C43 112.0(2) . . ?
C55 C52 C43 109.2(2) . . ?
C54 C52 C53 108.4(3) . . ?
C55 C52 C53 108.7(2) . . ?
C43 C52 C53 109.9(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C58 108.1(3) . . ?
C57 C56 C48 112.0(2) . . ?
C58 C56 C48 109.7(2) . . ?
C57 C56 C59 108.7(3) . . ?
C58 C56 C59 109.3(3) . . ?
C48 C56 C59 109.0(2) . . ?
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 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C41 C60 P3 117.32(17) . . ?
C41 C60 H60A 108.0 . . ?
P3 C60 H60A 108.0 . . ?
C41 C60 H60B 108.0 . . ?
P3 C60 H60B 108.0 . . ?
H60A C60 H60B 107.2 . . ?
C50 C61 P4 115.74(18) . . ?
C50 C61 H61A 108.3 . . ?
P4 C61 H61A 108.3 . . ?
C50 C61 H61B 108.3 . . ?
P4 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C64 C62 C63 111.9(4) . . ?
C64 C62 C65 107.2(3) . . ?
C63 C62 C65 105.5(3) . . ?
C64 C62 P3 115.3(2) . . ?
C63 C62 P3 108.3(2) . . ?
C65 C62 P3 108.0(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C69 112.1(5) . . ?
C67 C66 C68 107.4(4) . . ?
C69 C66 C68 105.4(3) . . ?
C67 C66 P3 108.0(3) . . ?
C69 C66 P3 114.7(3) . . ?
C68 C66 P3 108.9(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C73 110.0(2) . . ?
C71 C70 C72 108.2(3) . . ?
C73 C70 C72 106.9(2) . . ?
C71 C70 P4 107.3(2) . . ?
C73 C70 P4 115.52(19) . . ?
C72 C70 P4 108.68(18) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C77 C74 C76 108.0(2) . . ?
C77 C74 C75 107.8(3) . . ?
C76 C74 C75 109.6(2) . . ?
C77 C74 P4 107.72(17) . . ?
C76 C74 P4 114.3(2) . . ?
C75 C74 P4 109.2(2) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Fe2 C78 H78A 109.5 . . ?
Fe2 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
Fe2 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O1 C80 C79 116.2(5) . . ?
O1 C80 H80A 108.2 . . ?
C79 C80 H80A 108.2 . . ?
O1 C80 H80B 108.2 . . ?
C79 C80 H80B 108.2 . . ?
H80A C80 H80B 107.4 . . ?
O1 C81 C82 115.6(4) . . ?
O1 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
O1 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.4 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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
C12 N1 C1 C6 -4.3(2) . . . . ?
Fe1 N1 C1 C6 153.58(16) . . . . ?
C12 N1 C1 C2 171.3(2) . . . . ?
Fe1 N1 C1 C2 -30.9(3) . . . . ?
N1 C1 C2 C3 175.5(2) . . . . ?
C6 C1 C2 C3 -9.3(3) . . . . ?
N1 C1 C2 C21 -14.6(4) . . . . ?
C6 C1 C2 C21 160.6(2) . . . . ?
C1 C2 C3 C4 3.5(3) . . . . ?
C21 C2 C3 C4 -166.7(2) . . . . ?
C2 C3 C4 C5 3.4(4) . . . . ?
C2 C3 C4 C13 -176.7(2) . . . . ?
C3 C4 C5 C6 -4.4(3) . . . . ?
C13 C4 C5 C6 175.6(2) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C4 C5 C6 C7 178.4(2) . . . . ?
N1 C1 C6 C5 -175.5(2) . . . . ?
C2 C1 C6 C5 8.5(3) . . . . ?
N1 C1 C6 C7 4.6(2) . . . . ?
C2 C1 C6 C7 -171.4(2) . . . . ?
C5 C6 C7 C8 -6.1(4) . . . . ?
C1 C6 C7 C8 173.7(2) . . . . ?
C5 C6 C7 C12 177.2(2) . . . . ?
C1 C6 C7 C12 -3.0(2) . . . . ?
C12 C7 C8 C9 2.4(3) . . . . ?
C6 C7 C8 C9 -173.9(2) . . . . ?
C7 C8 C9 C10 -2.2(3) . . . . ?
C7 C8 C9 C17 177.1(2) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C17 C9 C10 C11 -179.1(2) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C9 C10 C11 C22 -175.8(2) . . . . ?
C1 N1 C12 C11 -173.6(2) . . . . ?
Fe1 N1 C12 C11 27.8(3) . . . . ?
C1 N1 C12 C7 2.2(2) . . . . ?
Fe1 N1 C12 C7 -156.36(15) . . . . ?
C10 C11 C12 N1 174.2(2) . . . . ?
C22 C11 C12 N1 -8.7(4) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C22 C11 C12 C7 175.8(2) . . . . ?
C8 C7 C12 N1 -176.69(19) . . . . ?
C6 C7 C12 N1 0.5(2) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C6 C7 C12 C11 176.7(2) . . . . ?
C5 C4 C13 C15B 127.1(6) . . . . ?
C3 C4 C13 C15B -52.8(6) . . . . ?
C5 C4 C13 C14A -65.3(4) . . . . ?
C3 C4 C13 C14A 114.8(4) . . . . ?
C5 C4 C13 C16A 60.9(4) . . . . ?
C3 C4 C13 C16A -119.0(4) . . . . ?
C5 C4 C13 C14B -104.2(7) . . . . ?
C3 C4 C13 C14B 75.9(7) . . . . ?
C5 C4 C13 C15A 178.7(3) . . . . ?
C3 C4 C13 C15A -1.3(4) . . . . ?
C5 C4 C13 C16B 8.2(5) . . . . ?
C3 C4 C13 C16B -171.7(4) . . . . ?
C8 C9 C17 C19 3.5(3) . . . . ?
C10 C9 C17 C19 -177.1(2) . . . . ?
C8 C9 C17 C18 124.6(3) . . . . ?
C10 C9 C17 C18 -56.0(3) . . . . ?
C8 C9 C17 C20 -115.9(3) . . . . ?
C10 C9 C17 C20 63.5(3) . . . . ?
C3 C2 C21 P1 -135.9(2) . . . . ?
C1 C2 C21 P1 54.5(3) . . . . ?
C23 P1 C21 C2 77.4(2) . . . . ?
C27 P1 C21 C2 -166.43(19) . . . . ?
Fe1 P1 C21 C2 -41.03(19) . . . . ?
C10 C11 C22 P2 -143.11(19) . . . . ?
C12 C11 C22 P2 39.8(3) . . . . ?
C31 P2 C22 C11 -179.88(18) . . . . ?
C35 P2 C22 C11 64.4(2) . . . . ?
Fe1 P2 C22 C11 -64.42(18) . . . . ?
C21 P1 C23 C26 55.5(2) . . . . ?
C27 P1 C23 C26 -53.2(2) . . . . ?
Fe1 P1 C23 C26 167.01(19) . . . . ?
C21 P1 C23 C24 -63.5(2) . . . . ?
C27 P1 C23 C24 -172.17(18) . . . . ?
Fe1 P1 C23 C24 48.0(2) . . . . ?
C21 P1 C23 C25 -178.7(2) . . . . ?
C27 P1 C23 C25 72.6(2) . . . . ?
Fe1 P1 C23 C25 -67.2(2) . . . . ?
C21 P1 C27 C29 78.1(2) . . . . ?
C23 P1 C27 C29 -171.5(2) . . . . ?
Fe1 P1 C27 C29 -35.0(2) . . . . ?
C21 P1 C27 C30 -40.9(2) . . . . ?
C23 P1 C27 C30 69.5(2) . . . . ?
Fe1 P1 C27 C30 -153.98(17) . . . . ?
C21 P1 C27 C28 -163.7(2) . . . . ?
C23 P1 C27 C28 -53.3(3) . . . . ?
Fe1 P1 C27 C28 83.1(2) . . . . ?
C22 P2 C31 C33 -74.0(2) . . . . ?
C35 P2 C31 C33 37.4(2) . . . . ?
Fe1 P2 C31 C33 -172.06(18) . . . . ?
C22 P2 C31 C34 162.90(19) . . . . ?
C35 P2 C31 C34 -85.7(2) . . . . ?
Fe1 P2 C31 C34 64.8(2) . . . . ?
C22 P2 C31 C32 47.3(2) . . . . ?
C35 P2 C31 C32 158.71(18) . . . . ?
Fe1 P2 C31 C32 -50.8(2) . . . . ?
C22 P2 C35 C38 35.7(2) . . . . ?
C31 P2 C35 C38 -74.6(2) . . . . ?
Fe1 P2 C35 C38 139.36(17) . . . . ?
C22 P2 C35 C36 158.92(19) . . . . ?
C31 P2 C35 C36 48.6(2) . . . . ?
Fe1 P2 C35 C36 -97.42(19) . . . . ?
C22 P2 C35 C37 -83.60(19) . . . . ?
C31 P2 C35 C37 166.07(17) . . . . ?
Fe1 P2 C35 C37 20.1(2) . . . . ?
C51 N2 C40 C41 179.8(2) . . . . ?
Fe2 N2 C40 C41 6.7(4) . . . . ?
C51 N2 C40 C45 1.1(3) . . . . ?
Fe2 N2 C40 C45 -172.04(16) . . . . ?
N2 C40 C41 C42 -179.0(2) . . . . ?
C45 C40 C41 C42 -0.3(4) . . . . ?
N2 C40 C41 C60 2.4(4) . . . . ?
C45 C40 C41 C60 -179.0(2) . . . . ?
C40 C41 C42 C43 0.2(4) . . . . ?
C60 C41 C42 C43 178.9(2) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C41 C42 C43 C52 -178.1(2) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
C52 C43 C44 C45 178.0(2) . . . . ?
C43 C44 C45 C40 -0.1(4) . . . . ?
C43 C44 C45 C46 179.2(3) . . . . ?
N2 C40 C45 C44 179.1(2) . . . . ?
C41 C40 C45 C44 0.3(4) . . . . ?
N2 C40 C45 C46 -0.3(3) . . . . ?
C41 C40 C45 C46 -179.2(2) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?
C40 C45 C46 C47 178.8(3) . . . . ?
C44 C45 C46 C51 -179.9(3) . . . . ?
C40 C45 C46 C51 -0.6(3) . . . . ?
C51 C46 C47 C48 -0.5(4) . . . . ?
C45 C46 C47 C48 -179.8(3) . . . . ?
C46 C47 C48 C49 -0.9(4) . . . . ?
C46 C47 C48 C56 -179.3(2) . . . . ?
C47 C48 C49 C50 1.5(4) . . . . ?
C56 C48 C49 C50 180.0(3) . . . . ?
C48 C49 C50 C51 -0.6(4) . . . . ?
C48 C49 C50 C61 -177.7(2) . . . . ?
C40 N2 C51 C50 179.0(2) . . . . ?
Fe2 N2 C51 C50 -7.9(4) . . . . ?
C40 N2 C51 C46 -1.4(3) . . . . ?
Fe2 N2 C51 C46 171.70(16) . . . . ?
C49 C50 C51 N2 178.7(2) . . . . ?
C61 C50 C51 N2 -4.3(4) . . . . ?
C49 C50 C51 C46 -0.9(4) . . . . ?
C61 C50 C51 C46 176.2(2) . . . . ?
C47 C46 C51 N2 -178.2(2) . . . . ?
C45 C46 C51 N2 1.3(3) . . . . ?
C47 C46 C51 C50 1.4(4) . . . . ?
C45 C46 C51 C50 -179.1(2) . . . . ?
C44 C43 C52 C54 4.5(4) . . . . ?
C42 C43 C52 C54 -177.5(3) . . . . ?
C44 C43 C52 C55 -115.7(3) . . . . ?
C42 C43 C52 C55 62.3(3) . . . . ?
C44 C43 C52 C53 125.1(3) . . . . ?
C42 C43 C52 C53 -56.9(3) . . . . ?
C47 C48 C56 C57 -7.0(4) . . . . ?
C49 C48 C56 C57 174.7(3) . . . . ?
C47 C48 C56 C58 -127.0(3) . . . . ?
C49 C48 C56 C58 54.6(4) . . . . ?
C47 C48 C56 C59 113.4(3) . . . . ?
C49 C48 C56 C59 -65.0(3) . . . . ?
C42 C41 C60 P3 133.5(2) . . . . ?
C40 C41 C60 P3 -47.9(3) . . . . ?
C66 P3 C60 C41 -63.6(2) . . . . ?
C62 P3 C60 C41 -179.6(2) . . . . ?
Fe2 P3 C60 C41 62.8(2) . . . . ?
C49 C50 C61 P4 -130.0(2) . . . . ?
C51 C50 C61 P4 53.0(3) . . . . ?
C74 P4 C61 C50 61.3(2) . . . . ?
C70 P4 C61 C50 177.68(18) . . . . ?
Fe2 P4 C61 C50 -66.83(18) . . . . ?
C60 P3 C62 C64 58.2(4) . . . . ?
C66 P3 C62 C64 -55.2(4) . . . . ?
Fe2 P3 C62 C64 161.5(3) . . . . ?
C60 P3 C62 C63 -175.5(3) . . . . ?
C66 P3 C62 C63 71.1(3) . . . . ?
Fe2 P3 C62 C63 -72.3(3) . . . . ?
C60 P3 C62 C65 -61.6(2) . . . . ?
C66 P3 C62 C65 -175.1(2) . . . . ?
Fe2 P3 C62 C65 41.6(2) . . . . ?
C60 P3 C66 C67 -179.5(4) . . . . ?
C62 P3 C66 C67 -67.6(4) . . . . ?
Fe2 P3 C66 C67 72.5(4) . . . . ?
C60 P3 C66 C69 -53.6(4) . . . . ?
C62 P3 C66 C69 58.3(4) . . . . ?
Fe2 P3 C66 C69 -161.6(4) . . . . ?
C60 P3 C66 C68 64.2(3) . . . . ?
C62 P3 C66 C68 176.1(2) . . . . ?
Fe2 P3 C66 C68 -43.8(3) . . . . ?
C61 P4 C70 C71 158.7(2) . . . . ?
C74 P4 C70 C71 -89.1(2) . . . . ?
Fe2 P4 C70 C71 57.7(2) . . . . ?
C61 P4 C70 C73 -78.2(2) . . . . ?
C74 P4 C70 C73 34.0(3) . . . . ?
Fe2 P4 C70 C73 -179.2(2) . . . . ?
C61 P4 C70 C72 41.9(2) . . . . ?
C74 P4 C70 C72 154.1(2) . . . . ?
Fe2 P4 C70 C72 -59.1(2) . . . . ?
C61 P4 C74 C77 -78.1(2) . . . . ?
C70 P4 C74 C77 170.3(2) . . . . ?
Fe2 P4 C74 C77 28.2(3) . . . . ?
C61 P4 C74 C76 41.9(2) . . . . ?
C70 P4 C74 C76 -69.8(2) . . . . ?
Fe2 P4 C74 C76 148.16(17) . . . . ?
C61 P4 C74 C75 165.2(2) . . . . ?
C70 P4 C74 C75 53.5(2) . . . . ?
Fe2 P4 C74 C75 -88.6(2) . . . . ?
C81 O1 C80 C79 178.5(5) . . . . ?
C80 O1 C81 C82 -173.5(5) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
