#------------------------------------------------------------------------------
#$Date: 2020-04-22 22:53:37 +0300 (Wed, 22 Apr 2020) $
#$Revision: 251028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134760.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134760
loop_
_publ_author_name
'Liu, Tianchang'
'Gau, Michael R.'
'Tomson, Neil C.'
_publ_section_title
;
 Mimicking the Constrained Geometry of a Nitrogen-Fixation Intermediate.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01861
_journal_year                    2020
_chemical_formula_moiety         'C38 H64 Fe2 N8 P2, C4 H10 O, 0.5(C6 H14)'
_chemical_formula_sum            'C45 H81 Fe2 N8 O P2'
_chemical_formula_weight         923.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                91.874(2)
_cell_angle_beta                 92.340(2)
_cell_angle_gamma                106.816(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8631(6)
_cell_length_b                   13.0959(8)
_cell_length_c                   20.1607(12)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.533
_cell_measurement_theta_min      2.885
_cell_volume                     2487.9(3)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2018.7-2'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52187
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.524
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       irregular
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0215P)²+5.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                9330
_reflns_number_total             11406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01861_si_002.cif
_cod_data_source_block           3716
_cod_database_code               4134760
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C15(H15)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C45(H45A,
 H45B,H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.57432(4) 0.40779(3) 0.18607(2) 0.01019(8) Uani 1 1 d . . . . .
Fe2 Fe 0.62046(4) 0.19179(3) 0.35330(2) 0.00925(8) Uani 1 1 d . . . . .
P1 P 0.39594(7) 0.36582(6) 0.11235(3) 0.01631(14) Uani 1 1 d . . . . .
P2 P 0.45621(7) 0.03983(5) 0.36053(3) 0.01237(13) Uani 1 1 d . . . . .
N1 N 0.5152(2) 0.49983(16) 0.24658(10) 0.0121(4) Uani 1 1 d . . . . .
N2 N 0.6866(2) 0.53579(16) 0.16209(10) 0.0109(4) Uani 1 1 d . . . . .
N3 N 0.7077(2) 0.36011(16) 0.13758(10) 0.0117(4) Uani 1 1 d . . . . .
N4 N 0.7564(2) 0.14278(16) 0.30672(10) 0.0123(4) Uani 1 1 d . . . . .
N5 N 0.7521(2) 0.20162(16) 0.42114(10) 0.0101(4) Uani 1 1 d . . . . .
N6 N 0.5578(2) 0.27884(16) 0.41572(10) 0.0101(4) Uani 1 1 d . . . . .
N7 N 0.5335(2) 0.29375(16) 0.23938(10) 0.0112(4) Uani 1 1 d . . . . .
N8 N 0.5493(2) 0.24146(16) 0.28105(10) 0.0109(4) Uani 1 1 d . . . . .
C1 C 0.5675(3) 0.6050(2) 0.23936(12) 0.0131(5) Uani 1 1 d . . . . .
C2 C 0.6683(3) 0.62972(19) 0.18919(12) 0.0124(5) Uani 1 1 d . . . . .
C3 C 0.7512(3) 0.7276(2) 0.16858(12) 0.0140(5) Uani 1 1 d . . . . .
H3 H 0.738443 0.791680 0.187000 0.017 Uiso 1 1 calc R . . . .
C4 C 0.8534(3) 0.7335(2) 0.12106(12) 0.0140(5) Uani 1 1 d . . . . .
C5 C 0.8714(3) 0.6377(2) 0.09555(12) 0.0135(5) Uani 1 1 d . . . . .
H5 H 0.939245 0.639603 0.063144 0.016 Uiso 1 1 calc R . . . .
C6 C 0.7908(3) 0.5393(2) 0.11722(12) 0.0124(5) Uani 1 1 d . . . . .
C7 C 0.8013(3) 0.4343(2) 0.10467(12) 0.0125(5) Uani 1 1 d . . . . .
C8 C 0.7182(3) 0.25014(19) 0.13861(12) 0.0129(5) Uani 1 1 d . . . . .
H8a H 0.763174 0.234165 0.098094 0.015 Uiso 1 1 calc R . . . .
H8b H 0.621842 0.199315 0.138591 0.015 Uiso 1 1 calc R . . . .
C9 C 0.8064(3) 0.23546(19) 0.20067(12) 0.0127(5) Uani 1 1 d . . . . .
H9a H 0.810699 0.293817 0.233900 0.015 Uiso 1 1 calc R . . . .
H9b H 0.904491 0.242761 0.187902 0.015 Uiso 1 1 calc R . . . .
C10 C 0.7493(3) 0.12730(19) 0.23389(12) 0.0136(5) Uani 1 1 d . . . . .
H10a H 0.649725 0.092992 0.217832 0.016 Uiso 1 1 calc R . . . .
H10b H 0.806080 0.079280 0.221181 0.016 Uiso 1 1 calc R . . . .
C11 C 0.8661(3) 0.12916(19) 0.34340(12) 0.0123(5) Uani 1 1 d . . . . .
C12 C 0.8657(3) 0.16161(19) 0.41134(12) 0.0115(5) Uani 1 1 d . . . . .
C13 C 0.9637(3) 0.16562(19) 0.46402(12) 0.0124(5) Uani 1 1 d . . . . .
H13 H 1.039114 0.135288 0.457862 0.015 Uiso 1 1 calc R . . . .
C14 C 0.9524(2) 0.21370(19) 0.52585(12) 0.0113(5) Uani 1 1 d . . . . .
C15 C 0.8380(2) 0.25625(18) 0.53380(12) 0.0109(5) Uani 1 1 d . . . . .
H15 H 0.828427 0.289375 0.575273 0.013 Uiso 1 1 calc R . . . .
C16 C 0.7384(2) 0.25034(18) 0.48149(12) 0.0097(5) Uani 1 1 d . . . . .
C17 C 0.6228(2) 0.29546(18) 0.47645(12) 0.0101(5) Uani 1 1 d . . . . .
C18 C 0.4501(3) 0.33299(19) 0.39787(12) 0.0119(5) Uani 1 1 d . . . . .
H18a H 0.407424 0.350955 0.438598 0.014 Uiso 1 1 calc R . . . .
H18b H 0.373768 0.284503 0.368656 0.014 Uiso 1 1 calc R . . . .
C19 C 0.5187(3) 0.43629(19) 0.36160(12) 0.0117(5) Uani 1 1 d . . . . .
H19a H 0.609555 0.431657 0.344527 0.014 Uiso 1 1 calc R . . . .
H19b H 0.540888 0.497594 0.394345 0.014 Uiso 1 1 calc R . . . .
C20 C 0.4264(3) 0.4591(2) 0.30292(12) 0.0134(5) Uani 1 1 d . . . . .
H20a H 0.351903 0.392618 0.288326 0.016 Uiso 1 1 calc R . . . .
H20b H 0.379325 0.512469 0.317773 0.016 Uiso 1 1 calc R . . . .
C21 C 0.5347(3) 0.6903(2) 0.28221(13) 0.0174(5) Uani 1 1 d . . . . .
H21a H 0.431718 0.675994 0.283441 0.026 Uiso 1 1 calc GR . . . .
H21b H 0.575785 0.760148 0.263690 0.026 Uiso 1 1 calc GR . . . .
H21c H 0.575393 0.690284 0.327380 0.026 Uiso 1 1 calc GR . . . .
C22 C 0.9461(3) 0.8437(2) 0.10192(13) 0.0170(5) Uani 1 1 d . . . . .
C23 C 1.0358(3) 0.9021(2) 0.16359(15) 0.0293(7) Uani 1 1 d . . . . .
H23a H 0.973038 0.909436 0.198733 0.044 Uiso 1 1 calc GR . . . .
H23b H 1.093183 0.973028 0.151900 0.044 Uiso 1 1 calc GR . . . .
H23c H 1.098336 0.860886 0.179407 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.8520(3) 0.9105(2) 0.07604(16) 0.0283(7) Uani 1 1 d . . . . .
H24a H 0.796051 0.874389 0.036233 0.042 Uiso 1 1 calc GR . . . .
H24b H 0.911854 0.981053 0.064957 0.042 Uiso 1 1 calc GR . . . .
H24c H 0.788029 0.918779 0.110427 0.042 Uiso 1 1 calc GR . . . .
C25 C 1.0480(3) 0.8352(2) 0.04817(14) 0.0232(6) Uani 1 1 d . . . . .
H25a H 1.110994 0.794701 0.064385 0.035 Uiso 1 1 calc GR . . . .
H25b H 1.104664 0.906991 0.037565 0.035 Uiso 1 1 calc GR . . . .
H25c H 0.993543 0.798559 0.008130 0.035 Uiso 1 1 calc GR . . . .
C26 C 0.9114(3) 0.4102(2) 0.06275(13) 0.0193(6) Uani 1 1 d . . . . .
H26a H 0.957317 0.364122 0.086593 0.029 Uiso 1 1 calc GR . . . .
H26b H 0.982602 0.477032 0.053413 0.029 Uiso 1 1 calc GR . . . .
H26c H 0.866157 0.373760 0.020837 0.029 Uiso 1 1 calc GR . . . .
C27 C 0.9823(3) 0.0906(2) 0.31526(14) 0.0218(6) Uani 1 1 d . . . . .
H27a H 0.942323 0.017714 0.296251 0.033 Uiso 1 1 calc GR . . . .
H27b H 1.053674 0.091372 0.350702 0.033 Uiso 1 1 calc GR . . . .
H27c H 1.026737 0.137719 0.280497 0.033 Uiso 1 1 calc GR . . . .
C28 C 1.0675(3) 0.2296(2) 0.58193(13) 0.0141(5) Uani 1 1 d . . . . .
C29 C 1.1542(3) 0.3472(2) 0.58714(16) 0.0270(7) Uani 1 1 d . . . . .
H29a H 1.202785 0.366279 0.545889 0.040 Uiso 1 1 calc GR . . . .
H29b H 1.224560 0.359267 0.624526 0.040 Uiso 1 1 calc GR . . . .
H29c H 1.090913 0.391601 0.594362 0.040 Uiso 1 1 calc GR . . . .
C30 C 1.1674(3) 0.1613(2) 0.56971(15) 0.0255(6) Uani 1 1 d . . . . .
H30a H 1.111842 0.086151 0.562928 0.038 Uiso 1 1 calc GR . . . .
H30b H 1.234072 0.169358 0.608267 0.038 Uiso 1 1 calc GR . . . .
H30c H 1.220254 0.184658 0.530101 0.038 Uiso 1 1 calc GR . . . .
C31 C 1.0012(3) 0.2002(3) 0.64873(14) 0.0278(7) Uani 1 1 d . . . . .
H31a H 0.939006 0.244433 0.658523 0.042 Uiso 1 1 calc GR . . . .
H31b H 1.076521 0.212541 0.683910 0.042 Uiso 1 1 calc GR . . . .
H31c H 0.945841 0.124671 0.646460 0.042 Uiso 1 1 calc GR . . . .
C32 C 0.5836(3) 0.3582(2) 0.53253(12) 0.0146(5) Uani 1 1 d . . . . .
H32a H 0.593064 0.431084 0.519165 0.022 Uiso 1 1 calc GR . . . .
H32b H 0.646815 0.360375 0.571664 0.022 Uiso 1 1 calc GR . . . .
H32c H 0.485269 0.323901 0.543310 0.022 Uiso 1 1 calc GR . . . .
C33 C 0.3083(3) 0.4700(3) 0.10161(16) 0.0329(8) Uani 1 1 d . . . . .
H33a H 0.250395 0.472677 0.139648 0.049 Uiso 1 1 calc GR . . . .
H33b H 0.247388 0.454007 0.060691 0.049 Uiso 1 1 calc GR . . . .
H33c H 0.379980 0.539180 0.098744 0.049 Uiso 1 1 calc GR . . . .
C34 C 0.2469(4) 0.2474(3) 0.12093(19) 0.0433(9) Uani 1 1 d . . . . .
H34a H 0.280563 0.183946 0.120433 0.065 Uiso 1 1 calc GR . . . .
H34b H 0.176817 0.240913 0.083939 0.065 Uiso 1 1 calc GR . . . .
H34c H 0.202943 0.253556 0.163033 0.065 Uiso 1 1 calc GR . . . .
C35 C 0.4468(3) 0.3459(3) 0.02785(14) 0.0279(7) Uani 1 1 d . . . . .
H35a H 0.526938 0.406494 0.017336 0.042 Uiso 1 1 calc GR . . . .
H35b H 0.366353 0.340666 -0.003564 0.042 Uiso 1 1 calc GR . . . .
H35c H 0.474520 0.279923 0.024445 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.5261(4) -0.0718(2) 0.37740(17) 0.0300(7) Uani 1 1 d . . . . .
H36a H 0.575221 -0.087534 0.338787 0.045 Uiso 1 1 calc GR . . . .
H36b H 0.447854 -0.134853 0.386172 0.045 Uiso 1 1 calc GR . . . .
H36c H 0.592892 -0.053140 0.416291 0.045 Uiso 1 1 calc GR . . . .
C37 C 0.3362(3) -0.0132(3) 0.28823(15) 0.0303(7) Uani 1 1 d . . . . .
H37a H 0.278579 0.034868 0.278848 0.045 Uiso 1 1 calc GR . . . .
H37b H 0.273987 -0.083983 0.297277 0.045 Uiso 1 1 calc GR . . . .
H37c H 0.391483 -0.018914 0.249723 0.045 Uiso 1 1 calc GR . . . .
C38 C 0.3361(3) 0.0350(2) 0.42755(14) 0.0234(6) Uani 1 1 d . . . . .
H38a H 0.391406 0.060395 0.469439 0.035 Uiso 1 1 calc GR . . . .
H38b H 0.276993 -0.038701 0.431457 0.035 Uiso 1 1 calc GR . . . .
H38c H 0.275379 0.080637 0.417775 0.035 Uiso 1 1 calc GR . . . .
O1 O 1.0995(2) 0.53439(15) 0.31397(9) 0.0204(4) Uani 1 1 d . . . . .
C39 C 1.1465(3) 0.6349(3) 0.21670(15) 0.0292(7) Uani 1 1 d . . . . .
H39a H 1.109365 0.641633 0.171735 0.044 Uiso 1 1 calc GR . . . .
H39b H 1.239701 0.622752 0.214399 0.044 Uiso 1 1 calc GR . . . .
H39c H 1.155651 0.700722 0.243360 0.044 Uiso 1 1 calc GR . . . .
C40 C 1.0465(3) 0.5424(3) 0.24830(15) 0.0296(7) Uani 1 1 d . . . . .
H40a H 0.951304 0.553181 0.249559 0.036 Uiso 1 1 calc R . . . .
H40b H 1.037632 0.475488 0.221866 0.036 Uiso 1 1 calc R . . . .
C41 C 1.0172(3) 0.4415(2) 0.34463(15) 0.0251(6) Uani 1 1 d . . . . .
H41a H 1.019898 0.376472 0.318881 0.030 Uiso 1 1 calc R . . . .
H41b H 0.917169 0.442218 0.345543 0.030 Uiso 1 1 calc R . . . .
C42 C 1.0770(3) 0.4405(2) 0.41425(15) 0.0257(6) Uani 1 1 d . . . . .
H42a H 1.174310 0.435914 0.412886 0.039 Uiso 1 1 calc GR . . . .
H42b H 1.018582 0.378615 0.436322 0.039 Uiso 1 1 calc GR . . . .
H42c H 1.077177 0.506190 0.438974 0.039 Uiso 1 1 calc GR . . . .
C43 C 0.4822(3) 0.9432(3) 0.01335(16) 0.0352(8) Uani 1 1 d . . . . .
H43a H 0.393134 0.898424 -0.009530 0.042 Uiso 1 1 calc R . . . .
H43b H 0.558661 0.911405 0.002360 0.042 Uiso 1 1 calc R . . . .
C44 C 0.4657(4) 0.9409(3) 0.08651(18) 0.0463(9) Uani 1 1 d . . . . .
H44a H 0.387840 0.971106 0.097599 0.056 Uiso 1 1 calc R . . . .
H44b H 0.554109 0.986495 0.109575 0.056 Uiso 1 1 calc R . . . .
C45 C 0.4326(5) 0.8249(4) 0.1123(2) 0.0599(12) Uani 1 1 d . . . . .
H45a H 0.346662 0.778934 0.088681 0.090 Uiso 1 1 calc GR . . . .
H45b H 0.417881 0.826783 0.160066 0.090 Uiso 1 1 calc GR . . . .
H45c H 0.512453 0.796565 0.104294 0.090 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 P1 100.99(6) . . ?
N2 Fe1 P1 104.84(7) . . ?
N2 Fe1 N1 80.58(9) . . ?
N2 Fe1 N3 80.69(9) . . ?
N2 Fe1 N7 152.23(9) . . ?
N3 Fe1 P1 99.22(6) . . ?
N3 Fe1 N1 155.33(9) . . ?
N7 Fe1 P1 102.92(7) . . ?
N7 Fe1 N1 94.98(9) . . ?
N7 Fe1 N3 94.14(9) . . ?
N4 Fe2 P2 99.49(7) . . ?
N5 Fe2 P2 107.26(7) . . ?
N5 Fe2 N4 80.53(9) . . ?
N5 Fe2 N6 80.54(9) . . ?
N6 Fe2 P2 100.25(6) . . ?
N6 Fe2 N4 155.92(9) . . ?
N8 Fe2 P2 99.58(7) . . ?
N8 Fe2 N4 95.48(9) . . ?
N8 Fe2 N5 153.16(9) . . ?
N8 Fe2 N6 94.70(9) . . ?
C33 P1 Fe1 114.29(11) . . ?
C34 P1 Fe1 120.32(12) . . ?
C34 P1 C33 102.40(18) . . ?
C34 P1 C35 102.23(17) . . ?
C35 P1 Fe1 113.67(10) . . ?
C35 P1 C33 101.50(15) . . ?
C36 P2 Fe2 113.68(11) . . ?
C37 P2 Fe2 118.45(11) . . ?
C37 P2 C36 101.51(16) . . ?
C37 P2 C38 103.22(14) . . ?
C38 P2 Fe2 115.48(9) . . ?
C38 P2 C36 102.31(15) . . ?
C1 N1 Fe1 116.87(17) . . ?
C1 N1 C20 120.5(2) . . ?
C20 N1 Fe1 122.40(16) . . ?
C2 N2 Fe1 119.76(16) . . ?
C6 N2 Fe1 119.78(17) . . ?
C6 N2 C2 120.5(2) . . ?
C7 N3 Fe1 116.51(16) . . ?
C7 N3 C8 120.1(2) . . ?
C8 N3 Fe1 123.29(16) . . ?
C10 N4 Fe2 122.73(16) . . ?
C11 N4 Fe2 116.67(16) . . ?
C11 N4 C10 120.5(2) . . ?
C12 N5 Fe2 119.53(16) . . ?
C16 N5 Fe2 119.58(16) . . ?
C16 N5 C12 120.9(2) . . ?
C17 N6 Fe2 117.07(16) . . ?
C17 N6 C18 120.2(2) . . ?
C18 N6 Fe2 122.60(15) . . ?
N8 N7 Fe1 157.99(19) . . ?
N7 N8 Fe2 162.88(19) . . ?
N1 C1 C2 112.7(2) . . ?
N1 C1 C21 124.9(2) . . ?
C2 C1 C21 122.2(2) . . ?
N2 C2 C1 109.6(2) . . ?
N2 C2 C3 119.4(2) . . ?
C3 C2 C1 130.9(2) . . ?
C2 C3 C4 121.3(2) . . ?
C3 C4 C22 119.3(2) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C22 122.6(2) . . ?
C6 C5 C4 120.8(2) . . ?
N2 C6 C5 119.8(2) . . ?
N2 C6 C7 109.3(2) . . ?
C5 C6 C7 130.7(2) . . ?
N3 C7 C6 112.9(2) . . ?
N3 C7 C26 123.6(2) . . ?
C6 C7 C26 123.4(2) . . ?
N3 C8 C9 110.96(19) . . ?
C8 C9 C10 115.0(2) . . ?
N4 C10 C9 110.90(19) . . ?
N4 C11 C12 112.7(2) . . ?
N4 C11 C27 123.9(2) . . ?
C12 C11 C27 123.3(2) . . ?
N5 C12 C11 110.0(2) . . ?
N5 C12 C13 119.5(2) . . ?
C13 C12 C11 130.3(2) . . ?
C12 C13 C14 121.0(2) . . ?
C13 C14 C15 118.2(2) . . ?
C13 C14 C28 121.7(2) . . ?
C15 C14 C28 119.9(2) . . ?
C16 C15 C14 120.8(2) . . ?
N5 C16 C15 119.6(2) . . ?
N5 C16 C17 109.9(2) . . ?
C15 C16 C17 130.3(2) . . ?
N6 C17 C16 112.3(2) . . ?
N6 C17 C32 124.3(2) . . ?
C16 C17 C32 123.3(2) . . ?
N6 C18 C19 110.27(19) . . ?
C18 C19 C20 115.0(2) . . ?
N1 C20 C19 110.46(19) . . ?
C4 C22 C23 109.2(2) . . ?
C24 C22 C4 110.1(2) . . ?
C24 C22 C23 109.2(2) . . ?
C25 C22 C4 112.3(2) . . ?
C25 C22 C23 107.7(2) . . ?
C25 C22 C24 108.3(2) . . ?
C29 C28 C14 108.7(2) . . ?
C29 C28 C30 108.9(2) . . ?
C29 C28 C31 108.3(2) . . ?
C30 C28 C14 112.2(2) . . ?
C30 C28 C31 107.7(2) . . ?
C31 C28 C14 110.9(2) . . ?
C40 O1 C41 112.1(2) . . ?
O1 C40 C39 109.2(2) . . ?
O1 C41 C42 108.9(2) . . ?
C44 C43 C43 113.5(3) . 2_675 ?
C43 C44 C45 112.3(3) . . ?
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 P1 2.1863(8) . ?
Fe1 N1 1.910(2) . ?
Fe1 N2 1.814(2) . ?
Fe1 N3 1.902(2) . ?
Fe1 N7 1.828(2) . ?
Fe2 P2 2.1861(7) . ?
Fe2 N4 1.911(2) . ?
Fe2 N5 1.822(2) . ?
Fe2 N6 1.909(2) . ?
Fe2 N8 1.811(2) . ?
P1 C33 1.828(3) . ?
P1 C34 1.821(3) . ?
P1 C35 1.827(3) . ?
P2 C36 1.824(3) . ?
P2 C37 1.823(3) . ?
P2 C38 1.824(3) . ?
N1 C1 1.339(3) . ?
N1 C20 1.481(3) . ?
N2 C2 1.391(3) . ?
N2 C6 1.388(3) . ?
N3 C7 1.345(3) . ?
N3 C8 1.474(3) . ?
N4 C10 1.472(3) . ?
N4 C11 1.343(3) . ?
N5 C12 1.385(3) . ?
N5 C16 1.385(3) . ?
N6 C17 1.340(3) . ?
N6 C18 1.477(3) . ?
N7 N8 1.135(3) . ?
C1 C2 1.426(3) . ?
C1 C21 1.506(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.407(4) . ?
C4 C5 1.401(4) . ?
C4 C22 1.539(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.424(3) . ?
C7 C26 1.500(3) . ?
C8 C9 1.544(3) . ?
C9 C10 1.550(3) . ?
C11 C12 1.422(3) . ?
C11 C27 1.503(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.401(3) . ?
C14 C15 1.408(3) . ?
C14 C28 1.534(3) . ?
C15 C16 1.396(3) . ?
C16 C17 1.430(3) . ?
C17 C32 1.504(3) . ?
C18 C19 1.548(3) . ?
C19 C20 1.552(3) . ?
C22 C23 1.540(4) . ?
C22 C24 1.536(4) . ?
C22 C25 1.531(4) . ?
C28 C29 1.528(4) . ?
C28 C30 1.532(4) . ?
C28 C31 1.533(4) . ?
O1 C40 1.422(3) . ?
O1 C41 1.429(3) . ?
C39 C40 1.503(4) . ?
C41 C42 1.502(4) . ?
C43 C43 1.546(7) 2_675 ?
C43 C44 1.491(5) . ?
C44 C45 1.570(6) . ?
