#------------------------------------------------------------------------------
#$Date: 2015-06-05 06:34:38 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138192 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/28/4342801.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_4342801
loop_
_publ_author_name
'Rivada-Wheelaghan, Orestes'
'Dauth, Alexander'
'Leitus, Gregory'
'Diskin-Posner, Yael'
'Milstein, David'
_publ_section_title
;
 Synthesis and reactivity of iron complexes with a new pyrazine-based
 pincer ligand, and application in catalytic low-pressure hydrogenation of
 carbon dioxide.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4526
_journal_page_last               4538
_journal_paper_doi               10.1021/acs.inorgchem.5b00366
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C138 H252 Fe6 N12 O6 P12, C6 H6, 2(C5 H12)'
_chemical_formula_sum            'C154 H282 Fe6 N12 O6 P12'
_chemical_formula_weight         3104.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.14(3)
_cell_angle_beta                 102.73(3)
_cell_angle_gamma                109.86(3)
_cell_formula_units_Z            1
_cell_length_a                   13.813(3)
_cell_length_b                   18.712(4)
_cell_length_c                   19.527(4)
_cell_measurement_reflns_used    45583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.24
_cell_volume                     4238(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'Collect package Bruker APEX2'
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39309
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.990
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       prism
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         17168
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0346P)²+2.5155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12281
_reflns_number_total             17168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00366_si_002.cif
_cod_data_source_block           m1728
_cod_depositor_comments
'Adding full bibliography for 4342799--4342802.cif.'
_cod_original_cell_volume        4237.8(18)
_cod_database_code               4342801
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.967
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 0.80112(3) 0.60564(2) 0.35754(2) 0.01289(10) Uani 1 1 d . . . . .
P1 P 0.97934(6) 0.68518(5) 0.38641(5) 0.01401(17) Uani 1 1 d . . . . .
P2 P 0.65393(6) 0.51599(5) 0.37117(5) 0.01559(17) Uani 1 1 d . . . . .
O1 O 0.79722(18) 0.48405(14) 0.22321(14) 0.0274(5) Uani 1 1 d . . . . .
N1 N 0.83728(18) 0.67253(14) 0.46585(15) 0.0151(5) Uani 1 1 d . . . . .
N2 N 0.88753(18) 0.77222(15) 0.62448(14) 0.0147(5) Uani 1 1 d . . . . .
C1 C 0.9967(2) 0.77815(18) 0.46362(19) 0.0162(7) Uani 1 1 d . . . . .
H1A H 1.065(3) 0.8111(19) 0.4955(19) 0.018(8) Uiso 1 1 d . . . . .
H1B H 0.969(2) 0.8084(19) 0.4367(19) 0.019(8) Uiso 1 1 d . . . . .
C2 C 0.9249(2) 0.75059(17) 0.50714(18) 0.0147(6) Uani 1 1 d . . . . .
C3 C 0.9478(2) 0.79750(18) 0.58184(17) 0.0137(6) Uani 1 1 d . . . . .
H3 H 1.0089 0.8507 0.6058 0.016 Uiso 1 1 calc R U . . .
C4 C 0.8058(2) 0.69383(18) 0.58587(18) 0.0164(7) Uani 1 1 d . . . . .
H4 H 0.7625 0.6716 0.6127 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7808(2) 0.64395(18) 0.51029(18) 0.0161(6) Uani 1 1 d . . . . .
C6 C 0.7008(3) 0.5566(2) 0.4751(2) 0.0274(8) Uani 1 1 d . . . . .
H6A H 0.647(3) 0.549(2) 0.499(2) 0.036(10) Uiso 1 1 d . . . . .
H6B H 0.743(4) 0.518(3) 0.489(3) 0.087(16) Uiso 1 1 d . . . . .
C7 C 1.0752(2) 0.64694(19) 0.43386(19) 0.0201(7) Uani 1 1 d . . . . .
C8 C 1.0539(3) 0.5610(2) 0.3786(2) 0.0286(8) Uani 1 1 d . . . . .
H8A H 1.0761 0.5657 0.3352 0.043 Uiso 1 1 calc R U . . .
H8B H 0.9753 0.5236 0.3597 0.043 Uiso 1 1 calc R U . . .
H8C H 1.0967 0.5387 0.4056 0.043 Uiso 1 1 calc R U . . .
C9 C 1.0479(3) 0.6379(2) 0.5033(2) 0.0310(9) Uani 1 1 d . . . . .
H9A H 0.9692 0.6018 0.4871 0.046 Uiso 1 1 calc R U . . .
H9B H 1.0656 0.6927 0.5412 0.046 Uiso 1 1 calc R U . . .
H9C H 1.0913 0.6133 0.5262 0.046 Uiso 1 1 calc R U . . .
C10 C 1.1988(2) 0.7055(2) 0.4626(2) 0.0298(9) Uani 1 1 d . . . . .
H10A H 1.2416 0.6850 0.4921 0.045 Uiso 1 1 calc R U . . .
H10B H 1.2123 0.7614 0.4954 0.045 Uiso 1 1 calc R U . . .
H10C H 1.2212 0.7072 0.4187 0.045 Uiso 1 1 calc R U . . .
C11 C 1.0373(2) 0.72907(19) 0.32116(19) 0.0189(7) Uani 1 1 d . . . . .
C12 C 0.9481(3) 0.7419(2) 0.2705(2) 0.0280(8) Uani 1 1 d . . . . .
H12A H 0.9789 0.7697 0.2397 0.042 Uiso 1 1 calc R U . . .
H12B H 0.9222 0.7763 0.3031 0.042 Uiso 1 1 calc R U . . .
H12C H 0.8862 0.6880 0.2364 0.042 Uiso 1 1 calc R U . . .
C13 C 1.0663(3) 0.6683(2) 0.2673(2) 0.0288(8) Uani 1 1 d . . . . .
H13A H 1.0836 0.6880 0.2283 0.043 Uiso 1 1 calc R U . . .
H13B H 1.0035 0.6133 0.2423 0.043 Uiso 1 1 calc R U . . .
H13C H 1.1303 0.6646 0.2970 0.043 Uiso 1 1 calc R U . . .
C14 C 1.1388(2) 0.8137(2) 0.3648(2) 0.0251(8) Uani 1 1 d . . . . .
H14A H 1.1961 0.8085 0.4000 0.038 Uiso 1 1 calc R U . . .
H14B H 1.1179 0.8546 0.3940 0.038 Uiso 1 1 calc R U . . .
H14C H 1.1672 0.8319 0.3280 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6311(2) 0.40393(19) 0.3446(2) 0.0236(8) Uani 1 1 d . . . . .
C16 C 0.7447(3) 0.4029(2) 0.3604(2) 0.0330(9) Uani 1 1 d . . . . .
H16A H 0.7359 0.3464 0.3514 0.050 Uiso 1 1 calc R U . . .
H16B H 0.7919 0.4400 0.4138 0.050 Uiso 1 1 calc R U . . .
H16C H 0.7787 0.4218 0.3261 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5752(3) 0.3626(2) 0.3913(2) 0.0370(10) Uani 1 1 d . . . . .
H17A H 0.5752 0.3080 0.3797 0.055 Uiso 1 1 calc R U . . .
H17B H 0.4991 0.3561 0.3780 0.055 Uiso 1 1 calc R U . . .
H17C H 0.6155 0.3974 0.4462 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5643(3) 0.3527(2) 0.2587(2) 0.0324(9) Uani 1 1 d . . . . .
H18A H 0.5963 0.3820 0.2293 0.049 Uiso 1 1 calc R U . . .
H18B H 0.4879 0.3449 0.2485 0.049 Uiso 1 1 calc R U . . .
H18C H 0.5659 0.2984 0.2435 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5152(2) 0.5191(2) 0.3443(2) 0.0243(8) Uani 1 1 d . . . . .
C20 C 0.4260(2) 0.4606(2) 0.3624(2) 0.0281(8) Uani 1 1 d . . . . .
H20A H 0.3643 0.4758 0.3582 0.042 Uiso 1 1 calc R U . . .
H20B H 0.4568 0.4654 0.4147 0.042 Uiso 1 1 calc R U . . .
H20C H 0.3999 0.4033 0.3260 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5374(3) 0.6083(2) 0.3929(3) 0.0399(10) Uani 1 1 d . . . . .
H21A H 0.5980 0.6478 0.3856 0.060 Uiso 1 1 calc R U . . .
H21B H 0.5574 0.6174 0.4471 0.060 Uiso 1 1 calc R U . . .
H21C H 0.4709 0.6163 0.3767 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4711(3) 0.5015(3) 0.2591(2) 0.0375(10) Uani 1 1 d . . . . .
H22A H 0.4035 0.5091 0.2475 0.056 Uiso 1 1 calc R U . . .
H22B H 0.4552 0.4443 0.2282 0.056 Uiso 1 1 calc R U . . .
H22C H 0.5265 0.5399 0.2471 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7965(2) 0.53302(19) 0.27672(19) 0.0180(7) Uani 1 1 d . . . . .
Fe2 Fe 0.59757(3) 0.82456(2) 0.18722(3) 0.01351(10) Uani 1 1 d . . . . .
P3 P 0.56565(6) 0.72120(5) 0.07650(5) 0.01733(18) Uani 1 1 d . . . . .
P4 P 0.58668(6) 0.88068(5) 0.30164(5) 0.01483(17) Uani 1 1 d . . . . .
O2 O 0.44054(18) 0.87214(15) 0.10997(15) 0.0320(6) Uani 1 1 d . . . . .
N3 N 0.65178(18) 0.76164(15) 0.23707(15) 0.0153(5) Uani 1 1 d . . . . .
N4 N 0.73438(18) 0.66971(15) 0.30908(15) 0.0148(5) Uani 1 1 d . . . . .
C31 C 0.5793(3) 0.6449(2) 0.11323(19) 0.0253(8) Uani 1 1 d . . . . .
H31A H 0.5051 0.6030 0.1034 0.030 Uiso 1 1 calc R U . . .
H31B H 0.6161 0.6158 0.0855 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6433(2) 0.68345(18) 0.19578(18) 0.0172(7) Uani 1 1 d . . . . .
C33 C 0.6851(2) 0.64177(18) 0.23238(18) 0.0170(7) Uani 1 1 d . . . . .
H33 H 0.6788 0.5895 0.2013 0.020 Uiso 1 1 calc R U . . .
C34 C 0.7363(2) 0.74365(17) 0.34915(18) 0.0144(6) Uani 1 1 d . . . . .
H34 H 0.7671 0.7660 0.4036 0.017 Uiso 1 1 calc R U . . .
C35 C 0.6964(2) 0.78797(17) 0.31578(17) 0.0131(6) Uani 1 1 d . . . . .
C36 C 0.6960(2) 0.86684(19) 0.36236(19) 0.0158(6) Uani 1 1 d . . . . .
H36A H 0.687(2) 0.866(2) 0.409(2) 0.026(9) Uiso 1 1 d . . . . .
H36B H 0.760(3) 0.915(2) 0.373(2) 0.025(9) Uiso 1 1 d . . . . .
C37 C 0.6695(3) 0.7374(2) 0.0268(2) 0.0350(9) Uani 1 1 d . . . . .
C38 C 0.6442(3) 0.6640(2) -0.0462(2) 0.0444(10) Uani 1 1 d . . . . .
H38A H 0.7085 0.6752 -0.0620 0.067 Uiso 1 1 calc R U . . .
H38B H 0.5810 0.6563 -0.0872 0.067 Uiso 1 1 calc R U . . .
H38C H 0.6268 0.6136 -0.0362 0.067 Uiso 1 1 calc R U . . .
C39 C 0.7776(3) 0.7523(3) 0.0858(3) 0.0486(11) Uani 1 1 d . . . . .
H39A H 0.7675 0.7019 0.0948 0.073 Uiso 1 1 calc R U . . .
H39B H 0.7961 0.7982 0.1342 0.073 Uiso 1 1 calc R U . . .
H39C H 0.8374 0.7664 0.0658 0.073 Uiso 1 1 calc R U . . .
C40 C 0.6866(4) 0.8144(3) 0.0095(3) 0.0607(14) Uani 1 1 d . . . . .
H40A H 0.7425 0.8238 -0.0145 0.091 Uiso 1 1 calc R U . . .
H40B H 0.7114 0.8628 0.0574 0.091 Uiso 1 1 calc R U . . .
H40C H 0.6170 0.8061 -0.0255 0.091 Uiso 1 1 calc R U . . .
C41 C 0.4217(3) 0.6602(2) 0.0015(2) 0.0327(9) Uani 1 1 d . . . . .
C42 C 0.3384(3) 0.6551(2) 0.0413(2) 0.0403(10) Uani 1 1 d . . . . .
H42A H 0.2637 0.6216 0.0029 0.061 Uiso 1 1 calc R U . . .
H42B H 0.3470 0.7111 0.0693 0.061 Uiso 1 1 calc R U . . .
H42C H 0.3506 0.6292 0.0773 0.061 Uiso 1 1 calc R U . . .
C43 C 0.4034(3) 0.7046(3) -0.0522(2) 0.0489(12) Uani 1 1 d . . . . .
H43A H 0.3258 0.6770 -0.0858 0.073 Uiso 1 1 calc R U . . .
H43B H 0.4499 0.7022 -0.0834 0.073 Uiso 1 1 calc R U . . .
H43C H 0.4230 0.7627 -0.0214 0.073 Uiso 1 1 calc R U . . .
C44 C 0.3969(3) 0.5699(2) -0.0478(2) 0.0438(11) Uani 1 1 d . . . . .
H44A H 0.4062 0.5408 -0.0143 0.066 Uiso 1 1 calc R U . . .
H44B H 0.4479 0.5706 -0.0757 0.066 Uiso 1 1 calc R U . . .
H44C H 0.3210 0.5411 -0.0845 0.066 Uiso 1 1 calc R U . . .
C45 C 0.6214(2) 0.99482(19) 0.3501(2) 0.0202(7) Uani 1 1 d . . . . .
C46 C 0.5904(4) 1.0189(2) 0.4213(3) 0.0495(11) Uani 1 1 d . . . . .
H46A H 0.6327 1.0083 0.4613 0.074 Uiso 1 1 calc R U . . .
H46B H 0.5115 0.9859 0.4080 0.074 Uiso 1 1 calc R U . . .
H46C H 0.6073 1.0780 0.4402 0.074 Uiso 1 1 calc R U . . .
C47 C 0.5607(3) 1.0183(2) 0.2913(3) 0.0488(12) Uani 1 1 d . . . . .
H47A H 0.5773 1.0772 0.3149 0.073 Uiso 1 1 calc R U . . .
H47B H 0.4811 0.9845 0.2743 0.073 Uiso 1 1 calc R U . . .
H47C H 0.5846 1.0082 0.2472 0.073 Uiso 1 1 calc R U . . .
C48 C 0.7430(3) 1.0465(2) 0.3717(3) 0.0491(12) Uani 1 1 d . . . . .
H48A H 0.7649 1.0289 0.3274 0.074 Uiso 1 1 calc R U . . .
H48B H 0.7848 1.0388 0.4143 0.074 Uiso 1 1 calc R U . . .
H48C H 0.7584 1.1052 0.3873 0.074 Uiso 1 1 calc R U . . .
C49 C 0.4548(2) 0.8156(2) 0.3113(2) 0.0215(7) Uani 1 1 d . . . . .
C50 C 0.3607(2) 0.8300(3) 0.2700(2) 0.0382(10) Uani 1 1 d . . . . .
H50A H 0.2906 0.7900 0.2673 0.057 Uiso 1 1 calc R U . . .
H50B H 0.3596 0.8227 0.2180 0.057 Uiso 1 1 calc R U . . .
H50C H 0.3712 0.8865 0.2982 0.057 Uiso 1 1 calc R U . . .
C51 C 0.4593(3) 0.8282(3) 0.3926(2) 0.0492(12) Uani 1 1 d . . . . .
H51A H 0.4687 0.8846 0.4202 0.074 Uiso 1 1 calc R U . . .
H51B H 0.5216 0.8204 0.4190 0.074 Uiso 1 1 calc R U . . .
H51C H 0.3906 0.7878 0.3911 0.074 Uiso 1 1 calc R U . . .
C52 C 0.4274(3) 0.7239(2) 0.2687(3) 0.0513(13) Uani 1 1 d . . . . .
H52A H 0.3544 0.6888 0.2664 0.077 Uiso 1 1 calc R U . . .
H52B H 0.4828 0.7105 0.2960 0.077 Uiso 1 1 calc R U . . .
H52C H 0.4273 0.7138 0.2165 0.077 Uiso 1 1 calc R U . . .
C53 C 0.5051(2) 0.8537(2) 0.1409(2) 0.0236(7) Uani 1 1 d . . . . .
Fe3 Fe 0.91399(3) 0.84481(3) 0.73424(3) 0.01359(10) Uani 1 1 d . . . . .
P5 P 0.84052(6) 0.92882(5) 0.71094(5) 0.01455(17) Uani 1 1 d . . . . .
P6 P 1.02656(6) 0.80730(5) 0.80477(5) 0.01739(18) Uani 1 1 d . . . . .
O3 O 0.71928(18) 0.74722(14) 0.75700(15) 0.0308(6) Uani 1 1 d . . . . .
N5 N 1.05171(18) 0.93860(15) 0.75442(16) 0.0186(6) Uani 1 1 d . . . . .
N6 N 0.74553(18) 0.91881(15) 0.20787(15) 0.0154(5) Uani 1 1 d . . . . .
C61 C 0.9479(2) 0.9941(2) 0.6853(2) 0.0172(7) Uani 1 1 d . . . . .
H61A H 0.953(2) 1.052(2) 0.6952(19) 0.021(8) Uiso 1 1 d . . . . .
H61B H 0.931(3) 0.965(2) 0.634(2) 0.028(10) Uiso 1 1 d . . . . .
C62 C 1.0569(2) 1.00237(18) 0.73043(18) 0.0151(6) Uani 1 1 d . . . . .
C63 C 0.8466(2) 0.93069(18) 0.25141(17) 0.0138(6) Uani 1 1 d . . . . .
H63 H 0.8499 0.8898 0.2701 0.017 Uiso 1 1 calc R U . . .
C64 C 0.7508(2) 0.9804(2) 0.1840(2) 0.0294(9) Uani 1 1 d . . . . .
H64 H 0.6838 0.9755 0.1523 0.035 Uiso 1 1 calc R U . . .
C65 C 1.1546(3) 0.9503(2) 0.7981(3) 0.0421(12) Uani 1 1 d . . . . .
C67 C 0.8382(2) 1.00401(19) 0.79930(19) 0.0196(7) Uani 1 1 d . . . . .
C68 C 0.7921(3) 1.0640(2) 0.7858(2) 0.0305(8) Uani 1 1 d . . . . .
H68A H 0.7135 1.0330 0.7544 0.046 Uiso 1 1 calc R U . . .
H68B H 0.8314 1.0935 0.7591 0.046 Uiso 1 1 calc R U . . .
H68C H 0.8018 1.1042 0.8352 0.046 Uiso 1 1 calc R U . . .
C69 C 0.9583(3) 1.0580(2) 0.8541(2) 0.0279(8) Uani 1 1 d . . . . .
H69A H 0.9989 1.0916 0.8308 0.042 Uiso 1 1 calc R U . . .
H69B H 0.9926 1.0222 0.8640 0.042 Uiso 1 1 calc R U . . .
H69C H 0.9601 1.0945 0.9026 0.042 Uiso 1 1 calc R U . . .
C70 C 0.7746(3) 0.9568(2) 0.8391(2) 0.0330(9) Uani 1 1 d . . . . .
H70A H 0.7768 0.9964 0.8859 0.050 Uiso 1 1 calc R U . . .
H70B H 0.8084 0.9220 0.8523 0.050 Uiso 1 1 calc R U . . .
H70C H 0.6979 0.9216 0.8045 0.050 Uiso 1 1 calc R U . . .
C71 C 0.7095(2) 0.89259(19) 0.62809(19) 0.0193(7) Uani 1 1 d . . . . .
C72 C 0.6086(2) 0.8596(2) 0.6509(2) 0.0316(9) Uani 1 1 d . . . . .
H72A H 0.5412 0.8328 0.6055 0.047 Uiso 1 1 calc R U . . .
H72B H 0.6065 0.9059 0.6895 0.047 Uiso 1 1 calc R U . . .
H72C H 0.6139 0.8192 0.6722 0.047 Uiso 1 1 calc R U . . .
C73 C 0.7053(2) 0.9597(2) 0.5990(2) 0.0268(8) Uani 1 1 d . . . . .
H73A H 0.7650 0.9759 0.5792 0.040 Uiso 1 1 calc R U . . .
H73B H 0.7141 1.0082 0.6413 0.040 Uiso 1 1 calc R U . . .
H73C H 0.6343 0.9377 0.5579 0.040 Uiso 1 1 calc R U . . .
C74 C 0.7012(3) 0.8203(2) 0.5619(2) 0.0298(8) Uani 1 1 d . . . . .
H74A H 0.6946 0.7738 0.5770 0.045 Uiso 1 1 calc R U . . .
H74B H 0.7676 0.8377 0.5488 0.045 Uiso 1 1 calc R U . . .
H74C H 0.6363 0.8028 0.5172 0.045 Uiso 1 1 calc R U . . .
C66 C 1.1608(4) 0.8745(4) 0.8066(4) 0.029(2) Uani 0.608(10) 1 d . . P A 1
H66A H 1.2192 0.8909 0.8557 0.035 Uiso 0.608(10) 1 calc R U P A 1
H66B H 1.1788 0.8443 0.7641 0.035 Uiso 0.608(10) 1 calc R U P A 1
C75 C 1.0446(6) 0.8360(4) 0.9065(3) 0.0201(14) Uani 0.586(7) 1 d . . P A 1
C76 C 1.1504(7) 0.8451(5) 0.9599(4) 0.0348(19) Uani 0.586(7) 1 d . . P A 1
H76A H 1.2136 0.8889 0.9593 0.052 Uiso 0.586(7) 1 calc R U P A 1
H76B H 1.1564 0.7925 0.9427 0.052 Uiso 0.586(7) 1 calc R U P A 1
H76C H 1.1494 0.8596 1.0122 0.052 Uiso 0.586(7) 1 calc R U P A 1
C77 C 1.0451(7) 0.9218(4) 0.9339(4) 0.054(3) Uani 0.586(7) 1 d . . P A 1
H77A H 1.0590 0.9426 0.9891 0.081 Uiso 0.586(7) 1 calc R U P A 1
H77B H 0.9735 0.9176 0.9063 0.081 Uiso 0.586(7) 1 calc R U P A 1
H77C H 1.1032 0.9603 0.9238 0.081 Uiso 0.586(7) 1 calc R U P A 1
C78 C 0.9469(6) 0.7742(5) 0.9158(5) 0.045(2) Uani 0.586(7) 1 d . U P A 1
H78A H 0.9507 0.7954 0.9690 0.068 Uiso 0.586(7) 1 calc R U P A 1
H78B H 0.9500 0.7205 0.9026 0.068 Uiso 0.586(7) 1 calc R U P A 1
H78C H 0.8776 0.7673 0.8816 0.068 Uiso 0.586(7) 1 calc R U P A 1
C79 C 1.0226(5) 0.6980(4) 0.7633(3) 0.0210(14) Uani 0.618(6) 1 d D . P A 1
C80 C 1.0471(7) 0.6866(6) 0.6886(4) 0.044(2) Uani 0.618(6) 1 d . . P A 1
H80A H 1.0284 0.6280 0.6606 0.066 Uiso 0.618(6) 1 calc R U P A 1
H80B H 1.1255 0.7203 0.7009 0.066 Uiso 0.618(6) 1 calc R U P A 1
H80C H 1.0029 0.7042 0.6567 0.066 Uiso 0.618(6) 1 calc R U P A 1
C81 C 0.9050(5) 0.6334(3) 0.7420(4) 0.0395(19) Uani 0.618(6) 1 d . . P A 1
H81A H 0.8530 0.6443 0.7083 0.059 Uiso 0.618(6) 1 calc R U P A 1
H81B H 0.8881 0.6368 0.7888 0.059 Uiso 0.618(6) 1 calc R U P A 1
H81C H 0.8986 0.5778 0.7154 0.059 Uiso 0.618(6) 1 calc R U P A 1
C82 C 1.1498(8) 0.7119(6) 0.8173(5) 0.064(3) Uani 0.618(6) 1 d D U P A 1
H82A H 1.1886 0.6966 0.7832 0.096 Uiso 0.618(6) 1 calc R U P A 1
H82B H 1.1400 0.6768 0.8461 0.096 Uiso 0.618(6) 1 calc R U P A 1
H82C H 1.1930 0.7703 0.8531 0.096 Uiso 0.618(6) 1 calc R U P A 1
C66A C 1.1442(6) 0.9102(6) 0.8593(6) 0.026(3) Uani 0.392(10) 1 d . . P A 2
H66C H 1.1300 0.9443 0.9019 0.031 Uiso 0.392(10) 1 calc R U P A 2
H66D H 1.2123 0.9051 0.8807 0.031 Uiso 0.392(10) 1 calc R U P A 2
C75A C 0.9905(9) 0.7899(7) 0.8914(6) 0.025(2) Uani 0.414(7) 1 d . . P A 2
C76A C 1.0940(9) 0.8061(7) 0.9576(6) 0.038(3) Uani 0.414(7) 1 d . . P A 2
H76D H 1.1488 0.8638 0.9767 0.057 Uiso 0.414(7) 1 calc R U P A 2
H76E H 1.1260 0.7686 0.9379 0.057 Uiso 0.414(7) 1 calc R U P A 2
H76F H 1.0718 0.7960 0.9995 0.057 Uiso 0.414(7) 1 calc R U P A 2
C77A C 0.9042(8) 0.6961(7) 0.8602(7) 0.051(4) Uani 0.414(7) 1 d . . P A 2
H77D H 0.8822 0.6853 0.9019 0.077 Uiso 0.414(7) 1 calc R U P A 2
H77E H 0.9377 0.6598 0.8407 0.077 Uiso 0.414(7) 1 calc R U P A 2
H77F H 0.8392 0.6852 0.8187 0.077 Uiso 0.414(7) 1 calc R U P A 2
C78A C 0.9346(7) 0.8405(7) 0.9217(5) 0.038(3) Uani 0.414(7) 1 d . U P A 2
H78D H 0.8673 0.8268 0.8807 0.057 Uiso 0.414(7) 1 calc R U P A 2
H78E H 0.9840 0.8996 0.9406 0.057 Uiso 0.414(7) 1 calc R U P A 2
H78F H 0.9156 0.8285 0.9639 0.057 Uiso 0.414(7) 1 calc R U P A 2
C79A C 1.0808(10) 0.7373(7) 0.7635(6) 0.030(3) Uani 0.382(6) 1 d D . P A 2
C80A C 0.9929(10) 0.6577(7) 0.7038(8) 0.041(3) Uani 0.382(6) 1 d . . P A 2
H80D H 0.9457 0.6684 0.6665 0.062 Uiso 0.382(6) 1 calc R U P A 2
H80E H 0.9486 0.6271 0.7275 0.062 Uiso 0.382(6) 1 calc R U P A 2
H80F H 1.0260 0.6247 0.6776 0.062 Uiso 0.382(6) 1 calc R U P A 2
C81A C 1.1495(8) 0.7842(6) 0.7218(6) 0.033(3) Uani 0.382(6) 1 d . . P A 2
H81D H 1.1086 0.8092 0.6971 0.049 Uiso 0.382(6) 1 calc R U P A 2
H81E H 1.1614 0.7445 0.6829 0.049 Uiso 0.382(6) 1 calc R U P A 2
H81F H 1.2208 0.8279 0.7596 0.049 Uiso 0.382(6) 1 calc R U P A 2
C82A C 1.0978(7) 0.6779(5) 0.8141(5) 0.013(2) Uani 0.382(6) 1 d D U P A 2
H82D H 1.0809 0.6224 0.7782 0.019 Uiso 0.382(6) 1 calc R U P A 2
H82E H 1.0479 0.6735 0.8430 0.019 Uiso 0.382(6) 1 calc R U P A 2
H82F H 1.1741 0.7043 0.8497 0.019 Uiso 0.382(6) 1 calc R U P A 2
C83A C 0.7987(2) 0.78565(19) 0.74741(19) 0.0201(7) Uani 1 1 d . . . . .
C91 C 0.5247(12) 1.1214(7) 0.1416(9) 0.079(5) Uani 0.5 1 d . . P . .
H91A H 0.4745 1.1394 0.1623 0.118 Uiso 0.5 1 calc R U P . .
H91B H 0.5773 1.1673 0.1352 0.118 Uiso 0.5 1 calc R U P . .
H91C H 0.5648 1.1048 0.1772 0.118 Uiso 0.5 1 calc R U P . .
C92 C 0.4584(14) 1.0474(10) 0.0637(9) 0.058(4) Uani 0.5 1 d . . P . .
H92A H 0.4093 1.0618 0.0307 0.070 Uiso 0.5 1 calc R U P . .
H92B H 0.4113 0.9994 0.0715 0.070 Uiso 0.5 1 calc R U P . .
C93 C 0.5319(15) 1.0217(13) 0.0215(11) 0.066(7) Uani 0.5 1 d . . P . .
H93A H 0.5796 1.0700 0.0145 0.079 Uiso 0.5 1 calc R U P . .
H93B H 0.5803 1.0067 0.0543 0.079 Uiso 0.5 1 calc R U P . .
C94 C 0.5311(17) 1.0495(11) 0.0548(13) 0.072(7) Uani 0.5 1 d . . P . .
H94A H 0.5878 1.0374 0.0835 0.086 Uiso 0.5 1 calc R U P . .
H94B H 0.5706 1.0990 0.0459 0.086 Uiso 0.5 1 calc R U P . .
C95 C 0.4733(16) 1.0716(12) 0.1035(9) 0.064(5) Uani 0.5 1 d . . P . .
H95A H 0.4383 1.0253 0.1169 0.096 Uiso 0.5 1 calc R U P . .
H95B H 0.4168 1.0843 0.0767 0.096 Uiso 0.5 1 calc R U P . .
H95C H 0.5253 1.1206 0.1504 0.096 Uiso 0.5 1 calc R U P . .
C101 C 0.1114(8) 0.7038(5) 0.0928(6) 0.056(3) Uani 0.5 1 d . . P B 1
H10D H 0.1217 0.7514 0.1367 0.084 Uiso 0.5 1 calc R U P B 1
H10E H 0.1522 0.7235 0.0618 0.084 Uiso 0.5 1 calc R U P B 1
H10F H 0.1389 0.6685 0.1112 0.084 Uiso 0.5 1 calc R U P B 1
C102 C -0.0080(17) 0.6550(10) 0.0451(10) 0.066(5) Uani 0.5 1 d . . P B 1
H10G H -0.0378 0.6933 0.0341 0.079 Uiso 0.5 1 calc R U P B 1
H10H H -0.0471 0.6300 0.0750 0.079 Uiso 0.5 1 calc R U P B 1
C103 C -0.0315(11) 0.5870(9) -0.0298(10) 0.061(4) Uani 0.5 1 d . . P B 1
H10I H 0.0111 0.6122 -0.0580 0.073 Uiso 0.5 1 calc R U P B 1
H10J H -0.0038 0.5480 -0.0182 0.073 Uiso 0.5 1 calc R U P B 1
C104 C -0.148(2) 0.5388(11) -0.0809(14) 0.072(6) Uani 0.5 1 d . . P B 1
H10K H -0.1769 0.5782 -0.0907 0.086 Uiso 0.5 1 calc R U P B 1
H10L H -0.1904 0.5119 -0.0533 0.086 Uiso 0.5 1 calc R U P B 1
C105 C -0.1728(13) 0.4725(9) -0.1576(9) 0.087(5) Uani 0.5 1 d . . P B 1
H10M H -0.1557 0.4283 -0.1493 0.131 Uiso 0.5 1 calc R U P B 1
H10N H -0.1275 0.4970 -0.1842 0.131 Uiso 0.5 1 calc R U P B 1
H10O H -0.2509 0.4493 -0.1888 0.131 Uiso 0.5 1 calc R U P B 1
C106 C 0.952(3) 0.6132(13) 0.0274(18) 0.114(9) Uani 0.5 1 d . . P C 2
H106 H 0.9711 0.6469 0.0798 0.136 Uiso 0.5 1 calc R U P C 2
C107 C 1.0295(14) 0.6071(13) -0.0085(12) 0.085(6) Uani 0.5 1 d . . P C 2
H107 H 1.1046 0.6438 0.0216 0.102 Uiso 0.5 1 calc R U P C 2
C108 C 1.0086(13) 0.5546(9) -0.0816(10) 0.088(4) Uani 0.5 1 d . . P C 2
H108 H 1.0665 0.5540 -0.1002 0.105 Uiso 0.5 1 calc R U P C 2
C109 C 0.9000(13) 0.5028(10) -0.1268(10) 0.075(4) Uani 0.5 1 d . . P C 2
H109 H 0.8830 0.4633 -0.1765 0.090 Uiso 0.5 1 calc R U P C 2
C110 C 0.816(2) 0.5065(12) -0.1024(17) 0.087(7) Uani 0.5 1 d . . P C 2
H110 H 0.7411 0.4733 -0.1353 0.105 Uiso 0.5 1 calc R U P C 2
C111 C 0.8454(11) 0.5635(8) -0.0238(9) 0.064(3) Uani 0.5 1 d . . P C 2
H111 H 0.7872 0.5667 -0.0066 0.077 Uiso 0.5 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C23 Fe1 N1 160.26(12) . .
C23 Fe1 N4 100.27(12) . .
N1 Fe1 N4 99.11(10) . .
C23 Fe1 P1 91.74(11) . .
N1 Fe1 P1 81.60(9) . .
N4 Fe1 P1 98.91(7) . .
C23 Fe1 P2 95.31(11) . .
N1 Fe1 P2 84.06(8) . .
N4 Fe1 P2 102.55(7) . .
P1 Fe1 P2 155.79(4) . .
C1 P1 C11 102.51(14) . .
C1 P1 C7 104.95(15) . .
C11 P1 C7 108.97(14) . .
C1 P1 Fe1 99.21(11) . .
C11 P1 Fe1 124.66(10) . .
C7 P1 Fe1 113.45(10) . .
C6 P2 C19 102.86(18) . .
C6 P2 C15 102.10(17) . .
C19 P2 C15 109.04(14) . .
C6 P2 Fe1 99.12(12) . .
C19 P2 Fe1 120.87(10) . .
C15 P2 Fe1 118.81(11) . .
C2 N1 C5 113.1(3) . .
C2 N1 Fe1 123.9(2) . .
C5 N1 Fe1 122.88(19) . .
C4 N2 C3 113.2(3) . .
C4 N2 Fe3 122.6(2) . .
C3 N2 Fe3 124.15(19) . .
C2 C1 P1 108.0(2) . .
C2 C1 H1A 110(2) . .
P1 C1 H1A 115(2) . .
C2 C1 H1B 109.5(18) . .
P1 C1 H1B 105(2) . .
H1A C1 H1B 109(3) . .
C3 C2 N1 123.5(3) . .
C3 C2 C1 122.1(3) . .
N1 C2 C1 114.4(3) . .
C2 C3 N2 123.6(3) . .
C2 C3 H3 118.2 . .
N2 C3 H3 118.2 . .
N2 C4 C5 124.8(3) . .
N2 C4 H4 117.6 . .
C5 C4 H4 117.6 . .
C4 C5 N1 121.5(3) . .
C4 C5 C6 121.8(3) . .
N1 C5 C6 116.5(3) . .
C5 C6 P2 111.8(2) . .
C5 C6 H6A 109(2) . .
P2 C6 H6A 119(2) . .
C5 C6 H6B 109(2) . .
P2 C6 H6B 103(3) . .
H6A C6 H6B 105(3) . .
C9 C7 C8 107.8(3) . .
C9 C7 C10 107.4(3) . .
C8 C7 C10 109.1(3) . .
C9 C7 P1 107.6(2) . .
C8 C7 P1 110.0(2) . .
C10 C7 P1 114.8(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C13 C11 C12 107.1(3) . .
C13 C11 C14 109.4(3) . .
C12 C11 C14 107.3(3) . .
C13 C11 P1 111.3(2) . .
C12 C11 P1 108.2(2) . .
C14 C11 P1 113.3(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C18 C15 C17 109.7(3) . .
C18 C15 C16 107.8(3) . .
C17 C15 C16 107.2(3) . .
C18 C15 P2 110.2(2) . .
C17 C15 P2 113.9(3) . .
C16 C15 P2 107.7(2) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C22 C19 C20 108.7(3) . .
C22 C19 C21 109.4(3) . .
C20 C19 C21 107.0(3) . .
C22 C19 P2 110.6(2) . .
C20 C19 P2 115.6(2) . .
C21 C19 P2 105.3(2) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O1 C23 Fe1 177.5(3) . .
C53 Fe2 N3 159.15(13) . .
C53 Fe2 N6 101.34(12) . .
N3 Fe2 N6 99.37(10) . .
C53 Fe2 P4 93.75(12) . .
N3 Fe2 P4 81.65(8) . .
N6 Fe2 P4 95.92(9) . .
C53 Fe2 P3 92.31(12) . .
N3 Fe2 P3 84.66(8) . .
N6 Fe2 P3 105.05(9) . .
P4 Fe2 P3 156.56(4) . .
C31 P3 C37 104.14(17) . .
C31 P3 C41 101.51(16) . .
C37 P3 C41 109.09(18) . .
C31 P3 Fe2 99.71(12) . .
C37 P3 Fe2 119.23(12) . .
C41 P3 Fe2 119.55(13) . .
C36 P4 C45 104.46(15) . .
C36 P4 C49 104.74(14) . .
C45 P4 C49 109.31(15) . .
C36 P4 Fe2 99.74(11) . .
C45 P4 Fe2 123.19(12) . .
C49 P4 Fe2 112.89(12) . .
C35 N3 C32 113.7(2) . .
C35 N3 Fe2 123.7(2) . .
C32 N3 Fe2 122.5(2) . .
C33 N4 C34 113.4(2) . .
C33 N4 Fe1 121.9(2) . .
C34 N4 Fe1 124.7(2) . .
C32 C31 P3 111.8(2) . .
C32 C31 H31A 109.3 . .
P3 C31 H31A 109.3 . .
C32 C31 H31B 109.3 . .
P3 C31 H31B 109.3 . .
H31A C31 H31B 107.9 . .
C33 C32 N3 121.1(3) . .
C33 C32 C31 121.7(3) . .
N3 C32 C31 116.9(3) . .
N4 C33 C32 125.0(3) . .
N4 C33 H33 117.5 . .
C32 C33 H33 117.5 . .
N4 C34 C35 124.1(3) . .
N4 C34 H34 118.0 . .
C35 C34 H34 118.0 . .
C34 C35 N3 122.5(3) . .
C34 C35 C36 121.9(3) . .
N3 C35 C36 115.6(2) . .
C35 C36 P4 107.3(2) . .
C35 C36 H36A 110(2) . .
P4 C36 H36A 113.9(19) . .
C35 C36 H36B 113(2) . .
P4 C36 H36B 101.9(19) . .
H36A C36 H36B 110(3) . .
C38 C37 C40 109.5(3) . .
C38 C37 C39 106.6(3) . .
C40 C37 C39 109.7(3) . .
C38 C37 P3 116.3(3) . .
C40 C37 P3 109.8(3) . .
C39 C37 P3 104.7(3) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C43 108.2(3) . .
C42 C41 C44 107.0(3) . .
C43 C41 C44 108.9(3) . .
C42 C41 P3 109.1(3) . .
C43 C41 P3 110.3(3) . .
C44 C41 P3 113.2(2) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C48 C45 C46 108.7(3) . .
C48 C45 C47 106.8(3) . .
C46 C45 C47 108.1(3) . .
C48 C45 P4 109.6(2) . .
C46 C45 P4 115.6(2) . .
C47 C45 P4 107.7(2) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C51 C49 C50 110.3(3) . .
C51 C49 C52 106.9(3) . .
C50 C49 C52 106.6(3) . .
C51 C49 P4 115.9(2) . .
C50 C49 P4 109.0(2) . .
C52 C49 P4 107.6(2) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O2 C53 Fe2 178.3(3) . .
C83A Fe3 N5 159.95(14) . .
C83A Fe3 N2 100.88(14) . .
N5 Fe3 N2 99.06(12) . .
C83A Fe3 P5 92.11(10) . .
N5 Fe3 P5 82.54(8) . .
N2 Fe3 P5 99.66(7) . .
C83A Fe3 P6 93.54(10) . .
N5 Fe3 P6 84.19(8) . .
N2 Fe3 P6 102.21(7) . .
P5 Fe3 P6 155.92(4) . .
C61 P5 C67 104.41(15) . .
C61 P5 C71 103.26(14) . .
C67 P5 C71 108.51(14) . .
C61 P5 Fe3 99.82(10) . .
C67 P5 Fe3 114.14(10) . .
C71 P5 Fe3 123.78(10) . .
C75 P6 C66 103.6(3) . .
C79A P6 C66A 106.7(5) . .
C75 P6 C79 108.8(3) . .
C66 P6 C79 101.9(3) . .
C79A P6 C75A 110.7(4) . .
C66A P6 C75A 97.6(5) . .
C79A P6 Fe3 123.5(3) . .
C75 P6 Fe3 117.99(19) . .
C66 P6 Fe3 100.34(16) . .
C66A P6 Fe3 98.1(2) . .
C79 P6 Fe3 120.77(18) . .
C75A P6 Fe3 115.2(3) . .
C62 N5 C65 112.9(2) . .
C62 N5 Fe3 123.99(18) . .
C65 N5 Fe3 123.0(2) . .
C64 N6 C63 112.9(2) . .
C64 N6 Fe2 121.70(19) . .
C63 N6 Fe2 125.21(19) . .
C62 C61 P5 108.2(2) . .
C62 C61 H61A 108.7(17) . .
P5 C61 H61A 114.7(18) . .
C62 C61 H61B 110(2) . .
P5 C61 H61B 105(2) . .
H61A C61 H61B 110(3) . .
C63 C62 N5 122.9(2) 2_776 .
C63 C62 C61 122.0(3) 2_776 .
N5 C62 C61 115.0(2) . .
C62 C63 N6 124.1(3) 2_776 .
C62 C63 H63 117.9 2_776 .
N6 C63 H63 117.9 . .
N6 C64 C65 125.2(3) . 2_776
N6 C64 H64 117.4 . .
C65 C64 H64 117.4 2_776 .
C64 C65 N5 121.9(3) 2_776 .
C64 C65 C66 120.5(3) 2_776 .
N5 C65 C66 115.7(3) . .
C64 C65 C66A 118.9(4) 2_776 .
N5 C65 C66A 110.8(4) . .
C68 C67 C70 109.1(3) . .
C68 C67 C69 106.1(3) . .
C70 C67 C69 108.6(3) . .
C68 C67 P5 115.5(2) . .
C70 C67 P5 110.3(2) . .
C69 C67 P5 107.0(2) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C74 C71 C73 107.8(3) . .
C74 C71 C72 107.1(3) . .
C73 C71 C72 109.9(3) . .
C74 C71 P5 108.1(2) . .
C73 C71 P5 113.7(2) . .
C72 C71 P5 110.0(2) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C65 C66 P6 108.5(4) . .
C65 C66 H66A 110.0 . .
P6 C66 H66A 110.0 . .
C65 C66 H66B 110.0 . .
P6 C66 H66B 110.0 . .
H66A C66 H66B 108.4 . .
C76 C75 C77 106.2(6) . .
C76 C75 C78 108.1(5) . .
C77 C75 C78 109.3(6) . .
C76 C75 P6 117.5(5) . .
C77 C75 P6 105.1(4) . .
C78 C75 P6 110.3(5) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 C77 H77A 109.5 . .
C75 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C75 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C75 C78 H78A 109.5 . .
C75 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C75 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C81 C79 C80 107.3(6) . .
C81 C79 C82 132.8(6) . .
C80 C79 C82 95.1(6) . .
C81 C79 P6 107.9(4) . .
C80 C79 P6 108.4(5) . .
C82 C79 P6 103.2(5) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C79 C81 H81A 109.5 . .
C79 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C79 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C79 C82 H82A 109.5 . .
C79 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C79 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C65 C66A P6 104.5(6) . .
C65 C66A H66C 110.8 . .
P6 C66A H66C 110.8 . .
C65 C66A H66D 110.8 . .
P6 C66A H66D 110.8 . .
H66C C66A H66D 108.9 . .
C78A C75A C76A 110.3(9) . .
C78A C75A C77A 106.1(9) . .
C76A C75A C77A 108.7(8) . .
C78A C75A P6 112.1(7) . .
C76A C75A P6 112.4(7) . .
C77A C75A P6 107.0(7) . .
C75A C76A H76D 109.5 . .
C75A C76A H76E 109.5 . .
H76D C76A H76E 109.5 . .
C75A C76A H76F 109.5 . .
H76D C76A H76F 109.5 . .
H76E C76A H76F 109.5 . .
C75A C77A H77D 109.5 . .
C75A C77A H77E 109.5 . .
H77D C77A H77E 109.5 . .
C75A C77A H77F 109.5 . .
H77D C77A H77F 109.5 . .
H77E C77A H77F 109.5 . .
C75A C78A H78D 109.5 . .
C75A C78A H78E 109.5 . .
H78D C78A H78E 109.5 . .
C75A C78A H78F 109.5 . .
H78D C78A H78F 109.5 . .
H78E C78A H78F 109.5 . .
C80A C79A C81A 107.2(10) . .
C80A C79A C82A 84.3(9) . .
C81A C79A C82A 135.4(8) . .
C80A C79A P6 112.0(9) . .
C81A C79A P6 102.4(6) . .
C82A C79A P6 113.1(7) . .
C79A C80A H80D 109.5 . .
C79A C80A H80E 109.5 . .
H80D C80A H80E 109.5 . .
C79A C80A H80F 109.5 . .
H80D C80A H80F 109.5 . .
H80E C80A H80F 109.5 . .
C79A C81A H81D 109.5 . .
C79A C81A H81E 109.5 . .
H81D C81A H81E 109.5 . .
C79A C81A H81F 109.5 . .
H81D C81A H81F 109.5 . .
H81E C81A H81F 109.5 . .
C79A C82A H82D 109.5 . .
C79A C82A H82E 109.5 . .
H82D C82A H82E 109.5 . .
C79A C82A H82F 109.5 . .
H82D C82A H82F 109.5 . .
H82E C82A H82F 109.5 . .
O3 C83A Fe3 178.0(3) . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C91 C92 C93 113.2(13) . .
C91 C92 H92A 108.9 . .
C93 C92 H92A 108.9 . .
C91 C92 H92B 108.9 . .
C93 C92 H92B 108.9 . .
H92A C92 H92B 107.7 . .
C94 C93 C92 114.0(11) 2_675 .
C94 C93 H93A 108.7 2_675 .
C92 C93 H93A 108.7 . .
C94 C93 H93B 108.7 2_675 .
C92 C93 H93B 108.7 . .
H93A C93 H93B 107.6 . .
C95 C94 C93 119.2(13) . 2_675
C95 C94 H94A 107.5 . .
C93 C94 H94A 107.5 2_675 .
C95 C94 H94B 107.5 . .
C93 C94 H94B 107.5 2_675 .
H94A C94 H94B 107.0 . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C102 C101 H10D 109.5 . .
C102 C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
C102 C101 H10F 109.5 . .
H10D C101 H10F 109.5 . .
H10E C101 H10F 109.5 . .
C101 C102 C103 113.7(15) . .
C101 C102 H10G 108.8 . .
C103 C102 H10G 108.8 . .
C101 C102 H10H 108.8 . .
C103 C102 H10H 108.8 . .
H10G C102 H10H 107.7 . .
C104 C103 C102 116.0(18) . .
C104 C103 H10I 108.3 . .
C102 C103 H10I 108.3 . .
C104 C103 H10J 108.3 . .
C102 C103 H10J 108.3 . .
H10I C103 H10J 107.4 . .
C103 C104 C105 117(2) . .
C103 C104 H10K 108.1 . .
C105 C104 H10K 108.1 . .
C103 C104 H10L 108.1 . .
C105 C104 H10L 108.1 . .
H10K C104 H10L 107.3 . .
C104 C105 H10M 109.5 . .
C104 C105 H10N 109.5 . .
H10M C105 H10N 109.5 . .
C104 C105 H10O 109.5 . .
H10M C105 H10O 109.5 . .
H10N C105 H10O 109.5 . .
C111 C106 C107 111(2) . .
C111 C106 H106 124.5 . .
C107 C106 H106 124.5 . .
C108 C107 C106 128(2) . .
C108 C107 H107 116.2 . .
C106 C107 H107 116.2 . .
C107 C108 C109 117.0(14) . .
C107 C108 H108 121.5 . .
C109 C108 H108 121.5 . .
C110 C109 C108 122(2) . .
C110 C109 H109 119.0 . .
C108 C109 H109 119.0 . .
C109 C110 C111 117(2) . .
C109 C110 H110 121.3 . .
C111 C110 H110 121.3 . .
C106 C111 C110 124.6(17) . .
C106 C111 H111 117.7 . .
C110 C111 H111 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C23 1.725(4) .
Fe1 N1 1.959(3) .
Fe1 N4 2.054(2) .
Fe1 P1 2.2355(13) .
Fe1 P2 2.2809(12) .
P1 C1 1.835(3) .
P1 C11 1.887(3) .
P1 C7 1.902(3) .
P2 C6 1.814(4) .
P2 C19 1.897(3) .
P2 C15 1.898(3) .
O1 C23 1.174(4) .
N1 C2 1.387(4) .
N1 C5 1.391(4) .
N2 C4 1.358(4) .
N2 C3 1.371(4) .
N2 Fe3 2.043(3) .
C1 C2 1.501(4) .
C1 H1A 0.88(3) .
C1 H1B 0.99(3) .
C2 C3 1.361(4) .
C3 H3 0.9500 .
C4 C5 1.383(4) .
C4 H4 0.9500 .
C5 C6 1.463(4) .
C6 H6A 0.95(4) .
C6 H6B 1.13(5) .
C7 C9 1.526(5) .
C7 C8 1.534(5) .
C7 C10 1.540(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C13 1.533(5) .
C11 C12 1.537(4) .
C11 C14 1.539(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C18 1.534(5) .
C15 C17 1.532(5) .
C15 C16 1.539(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C22 1.530(5) .
C19 C20 1.531(4) .
C19 C21 1.540(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
Fe2 C53 1.732(3) .
Fe2 N3 1.962(2) .
Fe2 N6 2.054(2) .
Fe2 P4 2.2337(12) .
Fe2 P3 2.2683(14) .
P3 C31 1.821(3) .
P3 C37 1.893(4) .
P3 C41 1.895(3) .
P4 C36 1.847(3) .
P4 C45 1.898(3) .
P4 C49 1.902(3) .
O2 C53 1.172(4) .
N3 C35 1.384(4) .
N3 C32 1.396(4) .
N4 C33 1.352(4) .
N4 C34 1.362(4) .
C31 C32 1.467(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.381(4) .
C33 H33 0.9500 .
C34 C35 1.374(4) .
C34 H34 0.9500 .
C35 C36 1.491(4) .
C36 H36A 0.96(4) .
C36 H36B 0.95(3) .
C37 C38 1.530(5) .
C37 C40 1.529(5) .
C37 C39 1.551(5) .
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 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.516(6) .
C41 C43 1.546(5) .
C41 C44 1.551(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C48 1.510(4) .
C45 C46 1.530(5) .
C45 C47 1.529(5) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C51 1.517(5) .
C49 C50 1.522(4) .
C49 C52 1.536(5) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
Fe3 C83A 1.726(3) .
Fe3 N5 1.962(3) .
Fe3 P5 2.2383(10) .
Fe3 P6 2.2747(11) .
P5 C61 1.844(3) .
P5 C67 1.892(3) .
P5 C71 1.893(3) .
P6 C79A 1.799(10) .
P6 C75 1.832(6) .
P6 C66 1.838(5) .
P6 C66A 1.840(9) .
P6 C79 1.941(6) .
P6 C75A 1.950(10) .
O3 C83A 1.179(4) .
N5 C62 1.391(4) .
N5 C65 1.393(4) .
N6 C64 1.352(4) .
N6 C63 1.370(3) .
C61 C62 1.497(4) .
C61 H61A 1.03(3) .
C61 H61B 0.92(4) .
C62 C63 1.366(4) 2_776
C63 C62 1.366(4) 2_776
C63 H63 0.9500 .
C64 C65 1.375(4) 2_776
C64 H64 0.9500 .
C65 C64 1.375(4) 2_776
C65 C66 1.505(6) .
C65 C66A 1.595(10) .
C67 C68 1.524(4) .
C67 C70 1.528(4) .
C67 C69 1.536(4) .
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 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C74 1.521(5) .
C71 C73 1.535(4) .
C71 C72 1.541(4) .
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 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C75 C76 1.520(9) .
C75 C77 1.532(8) .
C75 C78 1.538(9) .
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 C81 1.532(8) .
C79 C80 1.540(10) .
C79 C82 1.725(8) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C66A H66C 0.9900 .
C66A H66D 0.9900 .
C75A C78A 1.488(14) .
C75A C76A 1.570(13) .
C75A C77A 1.581(14) .
C76A H76D 0.9800 .
C76A H76E 0.9800 .
C76A H76F 0.9800 .
C77A H77D 0.9800 .
C77A H77E 0.9800 .
C77A H77F 0.9800 .
C78A H78D 0.9800 .
C78A H78E 0.9800 .
C78A H78F 0.9800 .
C79A C80A 1.475(16) .
C79A C81A 1.592(15) .
C79A C82A 1.728(11) .
C80A H80D 0.9800 .
C80A H80E 0.9800 .
C80A H80F 0.9800 .
C81A H81D 0.9800 .
C81A H81E 0.9800 .
C81A H81F 0.9800 .
C82A H82D 0.9800 .
C82A H82E 0.9800 .
C82A H82F 0.9800 .
C91 C92 1.535(19) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 C93 1.55(2) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C94 1.49(2) 2_675
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.43(2) .
C94 C93 1.49(2) 2_675
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C101 C102 1.49(2) .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C101 H10F 0.9800 .
C102 C103 1.51(3) .
C102 H10G 0.9900 .
C102 H10H 0.9900 .
C103 C104 1.48(2) .
C103 H10I 0.9900 .
C103 H10J 0.9900 .
C104 C105 1.51(3) .
C104 H10K 0.9900 .
C104 H10L 0.9900 .
C105 H10M 0.9800 .
C105 H10N 0.9800 .
C105 H10O 0.9800 .
C106 C111 1.38(3) .
C106 C107 1.42(3) .
C106 H106 0.9500 .
C107 C108 1.37(2) .
C107 H107 0.9500 .
C108 C109 1.376(19) .
C108 H108 0.9500 .
C109 C110 1.36(3) .
C109 H109 0.9500 .
C110 C111 1.46(3) .
C110 H110 0.9500 .
C111 H111 0.9500 .
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_4
C11 P1 C1 C2 163.5(2) . .
C7 P1 C1 C2 -82.6(2) . .
Fe1 P1 C1 C2 34.8(2) . .
C5 N1 C2 C3 -5.3(4) . .
Fe1 N1 C2 C3 178.3(2) . .
C5 N1 C2 C1 172.0(2) . .
Fe1 N1 C2 C1 -4.4(3) . .
P1 C1 C2 C3 154.4(2) . .
P1 C1 C2 N1 -23.0(3) . .
N1 C2 C3 N2 0.9(4) . .
C1 C2 C3 N2 -176.3(3) . .
C4 N2 C3 C2 3.1(4) . .
Fe3 N2 C3 C2 -175.6(2) . .
C3 N2 C4 C5 -2.3(4) . .
Fe3 N2 C4 C5 176.3(2) . .
N2 C4 C5 N1 -2.3(4) . .
N2 C4 C5 C6 172.2(3) . .
C2 N1 C5 C4 5.9(4) . .
Fe1 N1 C5 C4 -177.6(2) . .
C2 N1 C5 C6 -168.9(3) . .
Fe1 N1 C5 C6 7.5(4) . .
C4 C5 C6 P2 162.5(2) . .
N1 C5 C6 P2 -22.7(4) . .
C19 P2 C6 C5 -100.4(3) . .
C15 P2 C6 C5 146.6(3) . .
Fe1 P2 C6 C5 24.4(3) . .
C1 P1 C11 C13 161.3(2) . .
C7 P1 C11 C13 50.4(3) . .
Fe1 P1 C11 C13 -88.1(2) . .
C1 P1 C11 C12 -81.3(2) . .
C7 P1 C11 C12 167.8(2) . .
Fe1 P1 C11 C12 29.3(3) . .
C1 P1 C11 C14 37.5(2) . .
C7 P1 C11 C14 -73.3(2) . .
Fe1 P1 C11 C14 148.17(18) . .
C6 P2 C15 C18 166.0(2) . .
C19 P2 C15 C18 57.7(3) . .
Fe1 P2 C15 C18 -86.4(2) . .
C6 P2 C15 C17 42.2(3) . .
C19 P2 C15 C17 -66.2(3) . .
Fe1 P2 C15 C17 149.8(2) . .
C6 P2 C15 C16 -76.6(3) . .
C19 P2 C15 C16 175.0(2) . .
Fe1 P2 C15 C16 31.0(3) . .
C6 P2 C19 C22 169.9(2) . .
C15 P2 C19 C22 -82.3(3) . .
Fe1 P2 C19 C22 60.9(3) . .
C6 P2 C19 C20 -66.1(3) . .
C15 P2 C19 C20 41.8(3) . .
Fe1 P2 C19 C20 -175.1(2) . .
C6 P2 C19 C21 51.8(3) . .
C15 P2 C19 C21 159.6(2) . .
Fe1 P2 C19 C21 -57.3(3) . .
C37 P3 C31 C32 102.2(3) . .
C41 P3 C31 C32 -144.5(3) . .
Fe2 P3 C31 C32 -21.4(3) . .
C35 N3 C32 C33 -5.1(4) . .
Fe2 N3 C32 C33 178.1(2) . .
C35 N3 C32 C31 169.5(3) . .
Fe2 N3 C32 C31 -7.3(4) . .
P3 C31 C32 C33 -165.2(2) . .
P3 C31 C32 N3 20.3(4) . .
C34 N4 C33 C32 2.2(4) . .
Fe1 N4 C33 C32 -176.8(2) . .
N3 C32 C33 N4 1.7(5) . .
C31 C32 C33 N4 -172.6(3) . .
C33 N4 C34 C35 -2.4(4) . .
Fe1 N4 C34 C35 176.5(2) . .
N4 C34 C35 N3 -1.2(4) . .
N4 C34 C35 C36 177.3(3) . .
C32 N3 C35 C34 4.9(4) . .
Fe2 N3 C35 C34 -178.3(2) . .
C32 N3 C35 C36 -173.7(2) . .
Fe2 N3 C35 C36 3.1(3) . .
C34 C35 C36 P4 -155.7(2) . .
N3 C35 C36 P4 22.9(3) . .
C45 P4 C36 C35 -161.9(2) . .
C49 P4 C36 C35 83.3(2) . .
Fe2 P4 C36 C35 -33.7(2) . .
C31 P3 C37 C38 68.2(3) . .
C41 P3 C37 C38 -39.5(3) . .
Fe2 P3 C37 C38 178.1(2) . .
C31 P3 C37 C40 -166.8(3) . .
C41 P3 C37 C40 85.5(3) . .
Fe2 P3 C37 C40 -56.9(3) . .
C31 P3 C37 C39 -49.1(3) . .
C41 P3 C37 C39 -156.8(2) . .
Fe2 P3 C37 C39 60.8(3) . .
C31 P3 C41 C42 76.4(3) . .
C37 P3 C41 C42 -174.1(2) . .
Fe2 P3 C41 C42 -31.9(3) . .
C31 P3 C41 C43 -164.9(3) . .
C37 P3 C41 C43 -55.4(3) . .
Fe2 P3 C41 C43 86.8(3) . .
C31 P3 C41 C44 -42.6(3) . .
C37 P3 C41 C44 66.9(3) . .
Fe2 P3 C41 C44 -150.9(3) . .
C36 P4 C45 C48 45.4(3) . .
C49 P4 C45 C48 157.0(3) . .
Fe2 P4 C45 C48 -66.8(3) . .
C36 P4 C45 C46 -77.9(3) . .
C49 P4 C45 C46 33.8(3) . .
Fe2 P4 C45 C46 170.0(2) . .
C36 P4 C45 C47 161.2(3) . .
C49 P4 C45 C47 -87.1(3) . .
Fe2 P4 C45 C47 49.1(3) . .
C67 P5 C61 C62 86.0(2) . .
C71 P5 C61 C62 -160.6(2) . .
Fe3 P5 C61 C62 -32.2(2) . .
C65 N5 C62 C63 -0.3(5) . 2_776
Fe3 N5 C62 C63 176.5(2) . 2_776
C65 N5 C62 C61 -178.1(3) . .
Fe3 N5 C62 C61 -1.4(4) . .
P5 C61 C62 C63 -153.5(3) . 2_776
P5 C61 C62 N5 24.3(4) . .
C64 N6 C63 C62 0.4(5) . 2_776
Fe2 N6 C63 C62 -174.4(2) . 2_776
C63 N6 C64 C65 -1.6(6) . 2_776
Fe2 N6 C64 C65 173.3(3) . 2_776
C62 N5 C65 C64 1.5(6) . 2_776
Fe3 N5 C65 C64 -175.3(3) . 2_776
C62 N5 C65 C66 -162.9(5) . .
Fe3 N5 C65 C66 20.3(6) . .
C62 N5 C65 C66A 149.2(5) . .
Fe3 N5 C65 C66A -27.6(6) . .
C61 P5 C67 C68 70.2(3) . .
C71 P5 C67 C68 -39.5(3) . .
Fe3 P5 C67 C68 178.11(19) . .
C61 P5 C67 C70 -165.6(2) . .
C71 P5 C67 C70 84.8(2) . .
Fe3 P5 C67 C70 -57.7(2) . .
C61 P5 C67 C69 -47.7(2) . .
C71 P5 C67 C69 -157.3(2) . .
Fe3 P5 C67 C69 60.3(2) . .
C61 P5 C71 C74 80.5(2) . .
C67 P5 C71 C74 -169.1(2) . .
Fe3 P5 C71 C74 -31.2(3) . .
C61 P5 C71 C73 -39.2(3) . .
C67 P5 C71 C73 71.2(3) . .
Fe3 P5 C71 C73 -150.8(2) . .
C61 P5 C71 C72 -162.9(2) . .
C67 P5 C71 C72 -52.5(2) . .
Fe3 P5 C71 C72 85.5(2) . .
C64 C65 C66 P6 164.1(4) 2_776 .
N5 C65 C66 P6 -31.3(6) . .
C75 P6 C66 C65 -95.5(5) . .
C79 P6 C66 C65 151.6(5) . .
Fe3 P6 C66 C65 26.8(5) . .
C66 P6 C75 C76 -44.9(5) . .
C79 P6 C75 C76 62.9(6) . .
Fe3 P6 C75 C76 -154.7(4) . .
C66 P6 C75 C77 72.9(5) . .
C79 P6 C75 C77 -179.2(5) . .
Fe3 P6 C75 C77 -36.8(6) . .
C66 P6 C75 C78 -169.4(5) . .
C79 P6 C75 C78 -61.6(5) . .
Fe3 P6 C75 C78 80.9(5) . .
C64 C65 C66A P6 -165.7(4) 2_776 .
N5 C65 C66A P6 45.5(7) . .
C79A P6 C66A C65 87.7(6) . .
C75A P6 C66A C65 -158.0(5) . .
Fe3 P6 C66A C65 -41.0(6) . .
C66A P6 C79A C80A -166.3(9) . .
C75A P6 C79A C80A 88.5(10) . .
Fe3 P6 C79A C80A -54.3(11) . .
C66A P6 C79A C81A -51.8(7) . .
C75A P6 C79A C81A -156.9(6) . .
Fe3 P6 C79A C81A 60.3(7) . .
C66A P6 C79A C82A 100.5(8) . .
C75A P6 C79A C82A -4.7(9) . .
Fe3 P6 C79A C82A -147.5(5) . .
C91 C92 C93 C94 -179.3(11) . 2_675
C101 C102 C103 C104 -177.5(14) . .
C102 C103 C104 C105 177.8(15) . .
C111 C106 C107 C108 -6(3) . .
C106 C107 C108 C109 2(2) . .
C107 C108 C109 C110 4(2) . .
C108 C109 C110 C111 -5(3) . .
C107 C106 C111 C110 5(2) . .
C109 C110 C111 C106 -1(3) . .
