#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:02:58 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707657.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_7707657
loop_
_publ_author_name
'Petit, Julien'
'Cavaillé, Anthony'
'Saffon-Merceron, Nathalie'
'Fustier-Boutignon, Marie'
'Mézailles, Nicolas'
_publ_section_title
;
 Double α,α CH bond insertion into sp³ CH₂ moiety:
 synthesis of a Fe carbene bis-hydride dinitrogen complex.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9554
_journal_page_last               9559
_journal_paper_doi               10.1039/d1dt00610j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C92 H148 Fe2 N6 O4.5 P4'
_chemical_formula_weight         1645.74
_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   mixed
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-12 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.573(2)
_cell_angle_beta                 95.791(3)
_cell_angle_gamma                98.177(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3756(11)
_cell_length_b                   15.4294(11)
_cell_length_c                   22.9638(19)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.75
_cell_volume                     4493.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            100492
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.385
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         18321
_refine_ls_number_restraints     888
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0570
_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)+(0.0703P)²+3.3919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12115
_reflns_number_total             18321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00610j3.cif
_cod_data_source_block           3d
_cod_depositor_comments
'Adding full bibliography for 7707656--7707657.cif.'
_cod_original_formula_sum        'C92 H148 Fe2 N6 O4.50 P4'
_cod_database_code               7707657
_shelx_shelxl_version_number     2018/3
_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   0.916
_shelx_estimated_absorpt_t_max   0.944
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 0.58632(4) 0.87092(3) 0.78502(2) 0.02002(12) Uani 1 1 d . . . . .
H1 H 0.691(2) 0.867(2) 0.8123(15) 0.031(9) Uiso 1 1 d . . . . .
H1' H 0.478(2) 0.873(2) 0.7559(14) 0.027(9) Uiso 1 1 d . . . . .
Fe2 Fe 0.54190(3) 0.54256(3) 0.70515(2) 0.01848(12) Uani 1 1 d . . . . .
H2 H 0.589(2) 0.537(2) 0.7658(15) 0.031(9) Uiso 1 1 d . . . . .
H2' H 0.489(2) 0.5524(18) 0.6466(13) 0.012(7) Uiso 1 1 d . . . . .
P1 P 0.54363(6) 0.87527(5) 0.87342(4) 0.02010(19) Uani 1 1 d . . . . .
P2 P 0.62270(7) 0.89697(5) 0.70092(4) 0.0228(2) Uani 1 1 d . . . . .
P3 P 0.69430(6) 0.54631(5) 0.68297(4) 0.02056(19) Uani 1 1 d . . . . .
P4 P 0.38995(6) 0.50944(5) 0.72511(4) 0.01962(18) Uani 1 1 d . . . . .
N1 N 0.56557(19) 0.74451(18) 0.75610(11) 0.0194(6) Uani 1 1 d . . . . .
N2 N 0.55671(19) 0.66845(18) 0.73886(11) 0.0192(6) Uani 1 1 d . . . . .
N3 N 0.6320(2) 1.04198(16) 0.87799(11) 0.0218(6) Uani 1 1 d . . . . .
N4 N 0.6270(2) 1.05820(17) 0.78053(11) 0.0233(6) Uani 1 1 d . . . . .
N5 N 0.6038(2) 0.37212(17) 0.64977(12) 0.0238(6) Uani 1 1 d . . . . .
N6 N 0.4290(2) 0.36249(17) 0.64811(12) 0.0242(6) Uani 1 1 d . . . . .
C1 C 0.6168(2) 0.9978(2) 0.81623(14) 0.0233(7) Uani 1 1 d . . . . .
C2 C 0.6186(3) 0.9846(2) 0.91930(14) 0.0229(7) Uani 1 1 d . . . . .
H2B H 0.582066 1.012666 0.952572 0.027 Uiso 1 1 calc R U . . .
H2A H 0.685680 0.975882 0.937299 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6172(3) 1.0188(2) 0.71484(14) 0.0282(8) Uani 1 1 d . . . . .
H3A H 0.673347 1.049184 0.698125 0.034 Uiso 1 1 calc R U . . .
H3B H 0.551548 1.027012 0.694749 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6628(3) 1.1357(2) 0.90429(15) 0.0241(7) Uani 1 1 d . . . . .
C5 C 0.6606(3) 1.1926(2) 0.86481(15) 0.0242(7) Uani 1 1 d . . . . .
C6 C 0.6385(3) 1.1530(2) 0.80135(15) 0.0244(7) Uani 1 1 d . . . . .
C7 C 0.6322(3) 1.2085(2) 0.76339(16) 0.0321(8) Uani 1 1 d . . . . .
H7 H 0.615390 1.182434 0.720751 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6502(3) 1.3031(2) 0.78695(17) 0.0386(9) Uani 1 1 d . . . . .
H8 H 0.644565 1.340429 0.760020 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6756(3) 1.3426(2) 0.84770(17) 0.0400(10) Uani 1 1 d . . . . .
H9 H 0.689476 1.406969 0.862571 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6815(3) 1.2887(2) 0.88862(16) 0.0307(8) Uani 1 1 d . . . . .
C11 C 0.7070(3) 1.3253(2) 0.95209(17) 0.0403(10) Uani 1 1 d . . . . .
H11 H 0.720301 1.389279 0.969225 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7124(3) 1.2682(2) 0.98901(17) 0.0400(10) Uani 1 1 d . . . . .
H12 H 0.731523 1.293684 1.031565 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6906(3) 1.1736(2) 0.96577(15) 0.0294(8) Uani 1 1 d . . . . .
H13 H 0.694960 1.135663 0.992388 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4119(3) 0.8888(2) 0.88789(15) 0.0260(7) Uani 1 1 d . . . . .
H14 H 0.409523 0.897846 0.932378 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3789(3) 0.9709(2) 0.87018(17) 0.0334(9) Uani 1 1 d . . . . .
H15A H 0.424682 1.027173 0.894862 0.040 Uiso 1 1 calc R U . . .
H15B H 0.385491 0.965325 0.826887 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2694(3) 0.9780(3) 0.8800(2) 0.0444(10) Uani 1 1 d . . . . .
H16A H 0.264040 0.988534 0.923798 0.053 Uiso 1 1 calc R U . . .
H16B H 0.250149 1.030733 0.867114 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1961(3) 0.8923(3) 0.84428(19) 0.0462(10) Uani 1 1 d . . . . .
H17A H 0.126030 0.897790 0.853224 0.055 Uiso 1 1 calc R U . . .
H17B H 0.196322 0.884830 0.800204 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2264(3) 0.8093(3) 0.86078(18) 0.0416(10) Uani 1 1 d . . . . .
H18A H 0.181611 0.753855 0.834338 0.050 Uiso 1 1 calc R U . . .
H18B H 0.216516 0.812809 0.903395 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3369(3) 0.8026(2) 0.85360(17) 0.0340(9) Uani 1 1 d . . . . .
H19A H 0.343880 0.789225 0.809866 0.041 Uiso 1 1 calc R U . . .
H19B H 0.355064 0.751061 0.868368 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5733(3) 0.7969(2) 0.91952(14) 0.0242(7) Uani 1 1 d . . . . .
H20 H 0.519270 0.741320 0.904784 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5691(3) 0.8350(2) 0.98744(15) 0.0334(9) Uani 1 1 d . . . . .
H21A H 0.619863 0.891682 1.003485 0.040 Uiso 1 1 calc R U . . .
H21B H 0.500664 0.850330 0.992938 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5909(3) 0.7673(3) 1.02368(17) 0.0415(10) Uani 1 1 d . . . . .
H22A H 0.591538 0.795825 1.067479 0.050 Uiso 1 1 calc R U . . .
H22B H 0.536039 0.713255 1.010854 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6927(3) 0.7381(3) 1.01377(18) 0.0453(10) Uani 1 1 d . . . . .
H23A H 0.703339 0.691682 1.035623 0.054 Uiso 1 1 calc R U . . .
H23B H 0.748303 0.791046 1.030514 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6963(3) 0.6991(3) 0.94669(19) 0.0477(11) Uani 1 1 d . . . . .
H24A H 0.645234 0.642588 0.931085 0.057 Uiso 1 1 calc R U . . .
H24B H 0.764566 0.683346 0.941180 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6748(3) 0.7657(3) 0.91023(17) 0.0380(9) Uani 1 1 d . . . . .
H25A H 0.674064 0.736428 0.866524 0.046 Uiso 1 1 calc R U . . .
H25B H 0.730294 0.819354 0.922617 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5382(3) 0.8488(2) 0.62733(15) 0.0264(8) Uani 1 1 d . . . . .
H26 H 0.562893 0.884194 0.599053 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4270(3) 0.8570(2) 0.63000(16) 0.0341(9) Uani 1 1 d . . . . .
H27A H 0.421752 0.921688 0.646689 0.041 Uiso 1 1 calc R U . . .
H27B H 0.399492 0.822623 0.657603 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3639(3) 0.8206(2) 0.56723(17) 0.0394(9) Uani 1 1 d . . . . .
H28A H 0.386973 0.859140 0.540885 0.047 Uiso 1 1 calc R U . . .
H28B H 0.291378 0.824116 0.570753 0.047 Uiso 1 1 calc R U . . .
C29 C 0.3736(3) 0.7226(2) 0.53797(16) 0.0376(9) Uani 1 1 d . . . . .
H29A H 0.342145 0.682741 0.561309 0.045 Uiso 1 1 calc R U . . .
H29B H 0.336386 0.702915 0.496059 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4841(3) 0.7126(2) 0.53621(16) 0.0367(9) Uani 1 1 d . . . . .
H30A H 0.512798 0.745687 0.508232 0.044 Uiso 1 1 calc R U . . .
H30B H 0.488198 0.647528 0.520210 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5472(3) 0.7494(2) 0.59886(15) 0.0292(8) Uani 1 1 d . . . . .
H31A H 0.619633 0.745132 0.595474 0.035 Uiso 1 1 calc R U . . .
H31B H 0.523563 0.711807 0.625624 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7508(3) 0.8894(2) 0.67654(15) 0.0298(8) Uani 1 1 d . . . . .
H32 H 0.758184 0.823974 0.668661 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7685(3) 0.9164(3) 0.61835(17) 0.0409(10) Uani 1 1 d . . . . .
H33A H 0.716224 0.878382 0.584523 0.049 Uiso 1 1 calc R U . . .
H33B H 0.760540 0.980639 0.623764 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8744(3) 0.9049(3) 0.6019(2) 0.0566(12) Uani 1 1 d . . . . .
H34A H 0.879903 0.839630 0.592242 0.068 Uiso 1 1 calc R U . . .
H34B H 0.884096 0.925997 0.565223 0.068 Uiso 1 1 calc R U . . .
C35 C 0.9570(4) 0.9581(4) 0.6534(2) 0.0668(14) Uani 1 1 d . . . . .
H35A H 0.955904 1.023958 0.660559 0.080 Uiso 1 1 calc R U . . .
H35B H 1.024548 0.946893 0.642357 0.080 Uiso 1 1 calc R U . . .
C36 C 0.9409(3) 0.9302(4) 0.7111(2) 0.0613(13) Uani 1 1 d . . . . .
H36A H 0.993612 0.967622 0.744831 0.074 Uiso 1 1 calc R U . . .
H36B H 0.948366 0.865729 0.705082 0.074 Uiso 1 1 calc R U . . .
C37 C 0.8352(3) 0.9422(3) 0.72792(17) 0.0415(10) Uani 1 1 d . . . . .
H37A H 0.825842 0.921087 0.764623 0.050 Uiso 1 1 calc R U . . .
H37B H 0.830308 1.007567 0.737761 0.050 Uiso 1 1 calc R U . . .
C38 C 0.7060(3) 0.4256(2) 0.66420(16) 0.0271(8) Uani 1 1 d . . . . .
H38A H 0.743402 0.410602 0.628951 0.033 Uiso 1 1 calc R U . . .
H38B H 0.744049 0.412047 0.699174 0.033 Uiso 1 1 calc R U . . .
C39 C 0.5240(2) 0.4187(2) 0.66540(14) 0.0219(7) Uani 1 1 d . . . . .
C40 C 0.3415(2) 0.4044(2) 0.66379(15) 0.0260(7) Uani 1 1 d . . . . .
H40A H 0.291949 0.362848 0.677783 0.031 Uiso 1 1 calc R U . . .
H40B H 0.307103 0.418768 0.628015 0.031 Uiso 1 1 calc R U . . .
C41 C 0.5941(3) 0.2772(2) 0.62574(14) 0.0253(8) Uani 1 1 d . . . . .
C42 C 0.4949(3) 0.2264(2) 0.60736(15) 0.0283(8) Uani 1 1 d . . . . .
C43 C 0.4100(3) 0.2706(2) 0.61485(15) 0.0288(8) Uani 1 1 d . . . . .
C44 C 0.3139(3) 0.2233(2) 0.59136(18) 0.0444(10) Uani 1 1 d . . . . .
H44 H 0.256847 0.253620 0.594293 0.053 Uiso 1 1 calc R U . . .
C45 C 0.3000(4) 0.1299(3) 0.5630(2) 0.0533(12) Uani 1 1 d . . . . .
H45 H 0.233095 0.097679 0.546289 0.064 Uiso 1 1 calc R U . . .
C46 C 0.3804(4) 0.0841(3) 0.55865(19) 0.0495(11) Uani 1 1 d . . . . .
H46 H 0.368568 0.020157 0.541106 0.059 Uiso 1 1 calc R U . . .
C47 C 0.4799(3) 0.1311(2) 0.58004(16) 0.0372(9) Uani 1 1 d . . . . .
C48 C 0.5667(3) 0.0898(2) 0.57553(17) 0.0385(10) Uani 1 1 d . . . . .
H48 H 0.558698 0.025804 0.559249 0.046 Uiso 1 1 calc R U . . .
C49 C 0.6620(4) 0.1395(3) 0.59396(17) 0.0416(10) Uani 1 1 d . . . . .
H49 H 0.719412 0.109767 0.589731 0.050 Uiso 1 1 calc R U . . .
C50 C 0.6774(3) 0.2343(2) 0.61924(16) 0.0347(9) Uani 1 1 d . . . . .
H50 H 0.744537 0.268366 0.631680 0.042 Uiso 1 1 calc R U . . .
C51 C 0.8089(2) 0.5989(2) 0.73965(15) 0.0255(7) Uani 1 1 d . . . . .
H51 H 0.868496 0.576180 0.721805 0.031 Uiso 1 1 calc R U . . .
C52 C 0.8063(3) 0.5744(3) 0.80007(16) 0.0357(9) Uani 1 1 d . . . . .
H52A H 0.795072 0.507488 0.792496 0.043 Uiso 1 1 calc R U . . .
H52B H 0.748918 0.597127 0.819582 0.043 Uiso 1 1 calc R U . . .
C53 C 0.9068(3) 0.6163(3) 0.84278(17) 0.0457(11) Uani 1 1 d . . . . .
H53A H 0.902742 0.601284 0.882022 0.055 Uiso 1 1 calc R U . . .
H53B H 0.963434 0.589748 0.824646 0.055 Uiso 1 1 calc R U . . .
C54 C 0.9290(3) 0.7184(3) 0.85394(17) 0.0479(11) Uani 1 1 d . . . . .
H54A H 0.877321 0.745435 0.877127 0.058 Uiso 1 1 calc R U . . .
H54B H 0.996708 0.742482 0.878937 0.058 Uiso 1 1 calc R U . . .
C55 C 0.9279(3) 0.7464(3) 0.79545(17) 0.0386(9) Uani 1 1 d . . . . .
H55A H 0.986843 0.728189 0.775524 0.046 Uiso 1 1 calc R U . . .
H55B H 0.935118 0.813362 0.804744 0.046 Uiso 1 1 calc R U . . .
C56 C 0.8288(3) 0.7024(2) 0.75170(16) 0.0318(8) Uani 1 1 d . . . . .
H56A H 0.770793 0.727190 0.769279 0.038 Uiso 1 1 calc R U . . .
H56B H 0.833209 0.718208 0.712726 0.038 Uiso 1 1 calc R U . . .
C57 C 0.7313(2) 0.5791(2) 0.61449(14) 0.0223(7) Uani 1 1 d . . . . .
H57 H 0.726382 0.644849 0.621251 0.027 Uiso 1 1 calc R U . . .
C58 C 0.6551(3) 0.5272(2) 0.55819(15) 0.0282(8) Uani 1 1 d . . . . .
H58A H 0.585831 0.538459 0.565524 0.034 Uiso 1 1 calc R U . . .
H58B H 0.654917 0.461182 0.551333 0.034 Uiso 1 1 calc R U . . .
C59 C 0.6799(3) 0.5548(3) 0.50117(16) 0.0378(9) Uani 1 1 d . . . . .
H59A H 0.631050 0.516691 0.465647 0.045 Uiso 1 1 calc R U . . .
H59B H 0.672269 0.619011 0.505921 0.045 Uiso 1 1 calc R U . . .
C60 C 0.7877(3) 0.5438(3) 0.48993(16) 0.0413(10) Uani 1 1 d . . . . .
H60A H 0.803040 0.565404 0.454160 0.050 Uiso 1 1 calc R U . . .
H60B H 0.793419 0.478680 0.480975 0.050 Uiso 1 1 calc R U . . .
C61 C 0.8648(3) 0.5978(3) 0.54533(16) 0.0413(10) Uani 1 1 d . . . . .
H61A H 0.934169 0.587079 0.537781 0.050 Uiso 1 1 calc R U . . .
H61B H 0.863836 0.663543 0.551729 0.050 Uiso 1 1 calc R U . . .
C62 C 0.8406(3) 0.5702(3) 0.60235(16) 0.0327(8) Uani 1 1 d . . . . .
H62A H 0.889218 0.609103 0.637737 0.039 Uiso 1 1 calc R U . . .
H62B H 0.849869 0.506455 0.597759 0.039 Uiso 1 1 calc R U . . .
C63 C 0.2875(2) 0.5780(2) 0.71942(15) 0.0244(7) Uani 1 1 d . . . . .
H63 H 0.293025 0.622679 0.760088 0.029 Uiso 1 1 calc R U . . .
C64 C 0.3012(3) 0.6334(2) 0.67356(16) 0.0295(8) Uani 1 1 d . . . . .
H64A H 0.297941 0.591671 0.632611 0.035 Uiso 1 1 calc R U . . .
H64B H 0.369349 0.672584 0.684248 0.035 Uiso 1 1 calc R U . . .
C65 C 0.2194(3) 0.6927(3) 0.67215(19) 0.0385(9) Uani 1 1 d . . . . .
H65A H 0.228284 0.739673 0.711515 0.046 Uiso 1 1 calc R U . . .
H65B H 0.227860 0.724210 0.639878 0.046 Uiso 1 1 calc R U . . .
C66 C 0.1126(3) 0.6374(3) 0.66039(19) 0.0426(10) Uani 1 1 d . . . . .
H66A H 0.100118 0.596377 0.618625 0.051 Uiso 1 1 calc R U . . .
H66B H 0.062101 0.678782 0.663452 0.051 Uiso 1 1 calc R U . . .
C67 C 0.0986(3) 0.5813(3) 0.7056(2) 0.0473(11) Uani 1 1 d . . . . .
H67A H 0.102024 0.622513 0.746752 0.057 Uiso 1 1 calc R U . . .
H67B H 0.030286 0.542369 0.694741 0.057 Uiso 1 1 calc R U . . .
C68 C 0.1796(3) 0.5218(3) 0.70646(19) 0.0381(9) Uani 1 1 d . . . . .
H68A H 0.171181 0.475835 0.666678 0.046 Uiso 1 1 calc R U . . .
H68B H 0.170514 0.489113 0.738076 0.046 Uiso 1 1 calc R U . . .
C69 C 0.3675(3) 0.4732(2) 0.79452(15) 0.0261(7) Uani 1 1 d . . . . .
H69 H 0.292759 0.451400 0.792132 0.031 Uiso 1 1 calc R U . . .
C70 C 0.4018(3) 0.5536(2) 0.85083(16) 0.0405(10) Uani 1 1 d . . . . .
H70A H 0.361229 0.601785 0.848351 0.049 Uiso 1 1 calc R U . . .
H70B H 0.474355 0.578923 0.851625 0.049 Uiso 1 1 calc R U . . .
C71 C 0.3893(4) 0.5266(3) 0.90963(18) 0.0560(13) Uani 1 1 d . . . . .
H71A H 0.415760 0.579811 0.944878 0.067 Uiso 1 1 calc R U . . .
H71B H 0.315925 0.507338 0.910991 0.067 Uiso 1 1 calc R U . . .
C72 C 0.4454(4) 0.4506(3) 0.91394(19) 0.0563(12) Uani 1 1 d . . . . .
H72A H 0.433122 0.432342 0.951342 0.068 Uiso 1 1 calc R U . . .
H72B H 0.519536 0.471856 0.916777 0.068 Uiso 1 1 calc R U . . .
C73 C 0.4112(4) 0.3694(3) 0.85940(18) 0.0525(12) Uani 1 1 d . . . . .
H73A H 0.338619 0.344317 0.858768 0.063 Uiso 1 1 calc R U . . .
H73B H 0.451932 0.321553 0.862435 0.063 Uiso 1 1 calc R U . . .
C74 C 0.4242(3) 0.3964(2) 0.80025(17) 0.0389(9) Uani 1 1 d . . . . .
H74A H 0.497723 0.415699 0.799224 0.047 Uiso 1 1 calc R U . . .
H74B H 0.398426 0.342848 0.765125 0.047 Uiso 1 1 calc R U . . .
O1 O 0.881(3) 0.036(2) 0.9636(11) 0.099(2) Uani 0.506(10) 1 d D U P A 1
C76 C 0.9096(15) -0.0039(10) 0.9049(8) 0.100(3) Uani 0.506(10) 1 d D U P A 1
H76A H 0.851101 -0.045621 0.877267 0.120 Uiso 0.506(10) 1 calc R U P A 1
H76B H 0.966937 -0.037184 0.908651 0.120 Uiso 0.506(10) 1 calc R U P A 1
C77 C 0.9410(14) 0.0794(9) 0.8833(6) 0.108(3) Uani 0.506(10) 1 d D U P A 1
H77A H 0.999259 0.071316 0.860234 0.130 Uiso 0.506(10) 1 calc R U P A 1
H77B H 0.883579 0.088784 0.856139 0.130 Uiso 0.506(10) 1 calc R U P A 1
C78 C 0.9700(13) 0.1573(9) 0.9358(6) 0.111(3) Uani 0.506(10) 1 d D U P A 1
H78A H 0.929137 0.205165 0.932829 0.133 Uiso 0.506(10) 1 calc R U P A 1
H78B H 1.043273 0.183160 0.939999 0.133 Uiso 0.506(10) 1 calc R U P A 1
C79 C 0.948(2) 0.1208(16) 0.9865(8) 0.105(3) Uani 0.506(10) 1 d D U P A 1
H79A H 1.012659 0.112472 1.008177 0.126 Uiso 0.506(10) 1 calc R U P A 1
H79B H 0.916272 0.163536 1.015451 0.126 Uiso 0.506(10) 1 calc R U P A 1
O1' O 0.877(4) 0.025(2) 0.9615(11) 0.098(2) Uani 0.494(10) 1 d D U P A 2
C76' C 0.8927(14) 0.0159(13) 0.8995(8) 0.101(3) Uani 0.494(10) 1 d D U P A 2
H76C H 0.841156 0.042030 0.878512 0.121 Uiso 0.494(10) 1 calc R U P A 2
H76D H 0.887126 -0.049081 0.877583 0.121 Uiso 0.494(10) 1 calc R U P A 2
C77' C 0.9988(12) 0.0669(10) 0.9016(6) 0.105(3) Uani 0.494(10) 1 d D U P A 2
H77C H 1.047566 0.024249 0.893445 0.126 Uiso 0.494(10) 1 calc R U P A 2
H77D H 0.999331 0.102184 0.871094 0.126 Uiso 0.494(10) 1 calc R U P A 2
C78' C 1.0253(11) 0.1268(11) 0.9621(7) 0.109(3) Uani 0.494(10) 1 d D U P A 2
H78C H 1.033092 0.191001 0.960841 0.131 Uiso 0.494(10) 1 calc R U P A 2
H78D H 1.090486 0.116705 0.981654 0.131 Uiso 0.494(10) 1 calc R U P A 2
C79' C 0.941(2) 0.1058(16) 0.9967(8) 0.103(3) Uani 0.494(10) 1 d D U P A 2
H79C H 0.969409 0.097591 1.036150 0.123 Uiso 0.494(10) 1 calc R U P A 2
H79D H 0.902184 0.156423 1.004819 0.123 Uiso 0.494(10) 1 calc R U P A 2
C80 C 0.3530(7) 0.0648(6) 0.7259(5) 0.095(2) Uani 0.679(6) 1 d D U P B 1
H80A H 0.388564 0.019994 0.739805 0.114 Uiso 0.679(6) 1 calc R U P B 1
H80B H 0.388240 0.083797 0.694111 0.114 Uiso 0.679(6) 1 calc R U P B 1
C81 C 0.2376(9) 0.0226(8) 0.7006(7) 0.131(3) Uani 0.679(6) 1 d D U P B 1
H81A H 0.227769 -0.004781 0.656109 0.157 Uiso 0.679(6) 1 calc R U P B 1
H81B H 0.211425 -0.023893 0.720774 0.157 Uiso 0.679(6) 1 calc R U P B 1
C82 C 0.1894(10) 0.1011(10) 0.7161(6) 0.142(3) Uani 0.679(6) 1 d D U P B 1
H82A H 0.118348 0.083424 0.722891 0.170 Uiso 0.679(6) 1 calc R U P B 1
H82B H 0.188389 0.131733 0.683035 0.170 Uiso 0.679(6) 1 calc R U P B 1
O2 O 0.2521(7) 0.1629(6) 0.7735(5) 0.161(3) Uani 0.679(6) 1 d D U P B 1
C84 C 0.3513(8) 0.1414(7) 0.7756(6) 0.108(3) Uani 0.679(6) 1 d D U P B 1
H84A H 0.371037 0.127392 0.814443 0.129 Uiso 0.679(6) 1 calc R U P B 1
H84B H 0.400797 0.194082 0.773017 0.129 Uiso 0.679(6) 1 calc R U P B 1
C80' C 0.3325(15) 0.1268(16) 0.7249(14) 0.130(3) Uani 0.321(6) 1 d D U P B 2
H80C H 0.376584 0.126314 0.692729 0.156 Uiso 0.321(6) 1 calc R U P B 2
H80D H 0.374768 0.152696 0.765223 0.156 Uiso 0.321(6) 1 calc R U P B 2
C81' C 0.2448(18) 0.1795(16) 0.7169(14) 0.140(3) Uani 0.321(6) 1 d D U P B 2
H81C H 0.267587 0.245624 0.735416 0.167 Uiso 0.321(6) 1 calc R U P B 2
H81D H 0.218815 0.169065 0.673374 0.167 Uiso 0.321(6) 1 calc R U P B 2
C82' C 0.1668(17) 0.1427(17) 0.7485(15) 0.148(4) Uani 0.321(6) 1 d D U P B 2
H82C H 0.163598 0.186849 0.787612 0.178 Uiso 0.321(6) 1 calc R U P B 2
H82D H 0.098995 0.128447 0.723312 0.178 Uiso 0.321(6) 1 calc R U P B 2
O2' O 0.1972(13) 0.0614(11) 0.7587(9) 0.140(3) Uani 0.321(6) 1 d D U P B 2
C84' C 0.2769(19) 0.0365(15) 0.7194(13) 0.128(3) Uani 0.321(6) 1 d D U P B 2
H84C H 0.320450 -0.001533 0.735401 0.153 Uiso 0.321(6) 1 calc R U P B 2
H84D H 0.246612 0.004846 0.676877 0.153 Uiso 0.321(6) 1 calc R U P B 2
C85 C 1.026(3) 0.3680(18) 0.8044(13) 0.209(4) Uani 0.401(9) 1 d D U P C 1
H85A H 1.092974 0.349305 0.810920 0.251 Uiso 0.401(9) 1 calc R U P C 1
H85B H 1.032498 0.434294 0.822644 0.251 Uiso 0.401(9) 1 calc R U P C 1
C86 C 0.983(3) 0.3416(19) 0.7394(12) 0.207(4) Uani 0.401(9) 1 d D U P C 1
H86A H 1.038547 0.348950 0.714684 0.249 Uiso 0.401(9) 1 calc R U P C 1
H86B H 0.934247 0.381597 0.732106 0.249 Uiso 0.401(9) 1 calc R U P C 1
O3 O 0.9275(18) 0.2407(16) 0.7200(10) 0.214(4) Uani 0.401(9) 1 d D U P C 1
C88 C 0.935(3) 0.2301(18) 0.7821(12) 0.210(4) Uani 0.401(9) 1 d D U P C 1
H88A H 0.870919 0.192308 0.786530 0.251 Uiso 0.401(9) 1 calc R U P C 1
H88B H 0.991944 0.198332 0.789300 0.251 Uiso 0.401(9) 1 calc R U P C 1
C89 C 0.950(2) 0.3181(19) 0.8271(11) 0.211(4) Uani 0.401(9) 1 d D U P C 1
H89A H 0.887167 0.344907 0.828201 0.253 Uiso 0.401(9) 1 calc R U P C 1
H89B H 0.974595 0.313684 0.868250 0.253 Uiso 0.401(9) 1 calc R U P C 1
C85' C 1.0598(12) 0.3229(14) 0.7806(12) 0.209(4) Uani 0.599(9) 1 d D U P C 2
H85C H 1.095995 0.304337 0.745132 0.251 Uiso 0.599(9) 1 calc R U P C 2
H85D H 1.109288 0.359489 0.816253 0.251 Uiso 0.599(9) 1 calc R U P C 2
C86' C 0.9735(15) 0.3724(11) 0.7668(12) 0.206(4) Uani 0.599(9) 1 d D U P C 2
H86C H 0.942550 0.394863 0.803921 0.247 Uiso 0.599(9) 1 calc R U P C 2
H86D H 0.999334 0.424911 0.751803 0.247 Uiso 0.599(9) 1 calc R U P C 2
O3' O 0.8982(10) 0.3062(10) 0.7201(7) 0.198(4) Uani 0.599(9) 1 d D U P C 2
C88' C 0.9009(15) 0.2351(14) 0.7552(13) 0.205(4) Uani 0.599(9) 1 d D U P C 2
H88C H 0.846921 0.239086 0.781740 0.246 Uiso 0.599(9) 1 calc R U P C 2
H88D H 0.886722 0.173804 0.726248 0.246 Uiso 0.599(9) 1 calc R U P C 2
C89' C 1.0014(16) 0.2481(14) 0.7928(11) 0.209(4) Uani 0.599(9) 1 d D U P C 2
H89C H 0.994226 0.260910 0.836515 0.251 Uiso 0.599(9) 1 calc R U P C 2
H89D H 1.033319 0.193269 0.781280 0.251 Uiso 0.599(9) 1 calc R U P C 2
C90 C 0.9087(10) 0.2762(12) 0.5264(7) 0.165(4) Uani 0.673(7) 1 d D U P D 1
H90A H 0.836215 0.279066 0.530458 0.198 Uiso 0.673(7) 1 calc R U P D 1
H90B H 0.924621 0.295919 0.490025 0.198 Uiso 0.673(7) 1 calc R U P D 1
C91 C 0.9741(10) 0.3341(10) 0.5801(7) 0.168(4) Uani 0.673(7) 1 d D U P D 1
H91A H 0.999516 0.394245 0.574065 0.202 Uiso 0.673(7) 1 calc R U P D 1
H91B H 0.937006 0.343106 0.615797 0.202 Uiso 0.673(7) 1 calc R U P D 1
O4 O 1.0564(8) 0.2866(8) 0.5884(5) 0.178(3) Uani 0.673(7) 1 d D U P D 1
C93 C 1.0249(12) 0.1903(12) 0.5620(8) 0.174(4) Uani 0.673(7) 1 d D U P D 1
H93A H 1.011213 0.157914 0.593224 0.209 Uiso 0.673(7) 1 calc R U P D 1
H93B H 1.076065 0.163568 0.538167 0.209 Uiso 0.673(7) 1 calc R U P D 1
C94 C 0.9265(13) 0.1895(11) 0.5208(8) 0.175(4) Uani 0.673(7) 1 d D U P D 1
H94A H 0.932689 0.160479 0.478012 0.210 Uiso 0.673(7) 1 calc R U P D 1
H94B H 0.868150 0.153280 0.532265 0.210 Uiso 0.673(7) 1 calc R U P D 1
C90' C 0.934(3) 0.219(2) 0.4945(14) 0.167(4) Uani 0.327(7) 1 d D U P D 2
H90C H 0.955027 0.221224 0.454740 0.201 Uiso 0.327(7) 1 calc R U P D 2
H90D H 0.880834 0.257317 0.502892 0.201 Uiso 0.327(7) 1 calc R U P D 2
C91' C 0.893(2) 0.122(2) 0.4939(13) 0.170(5) Uani 0.327(7) 1 d D U P D 2
H91C H 0.820125 0.113960 0.498817 0.204 Uiso 0.327(7) 1 calc R U P D 2
H91D H 0.902404 0.078499 0.455813 0.204 Uiso 0.327(7) 1 calc R U P D 2
O4' O 0.9550(16) 0.1108(15) 0.5453(10) 0.176(4) Uani 0.327(7) 1 d D U P D 2
C93' C 0.995(3) 0.198(2) 0.5862(11) 0.176(4) Uani 0.327(7) 1 d D U P D 2
H93C H 1.057323 0.196665 0.612904 0.211 Uiso 0.327(7) 1 calc R U P D 2
H93D H 0.943642 0.221518 0.611361 0.211 Uiso 0.327(7) 1 calc R U P D 2
C94' C 1.017(2) 0.250(2) 0.5401(15) 0.173(4) Uani 0.327(7) 1 d D U P D 2
H94C H 1.023837 0.315785 0.558542 0.207 Uiso 0.327(7) 1 calc R U P D 2
H94D H 1.080627 0.236880 0.523802 0.207 Uiso 0.327(7) 1 calc R U P D 2
C95 C 0.979(2) 0.416(2) 0.9937(15) 0.241(7) Uani 0.5 1 d D U P E -1
H95A H 0.934789 0.356102 0.974548 0.290 Uiso 0.5 1 calc R U P E -1
H95B H 0.972507 0.433780 1.037430 0.290 Uiso 0.5 1 calc R U P E -1
C96 C 1.083(2) 0.410(2) 0.9860(14) 0.249(7) Uani 0.5 1 d D U P E -1
H96A H 1.125006 0.422129 1.026257 0.299 Uiso 0.5 1 calc R U P E -1
H96B H 1.087518 0.347551 0.962302 0.299 Uiso 0.5 1 calc R U P E -1
O6 O 1.1201(17) 0.4699(16) 0.9570(10) 0.260(6) Uani 0.5 1 d D U P E -1
C98 C 1.050(2) 0.525(2) 0.9586(16) 0.248(7) Uani 0.5 1 d D U P E -1
H98A H 1.042470 0.543633 0.920200 0.297 Uiso 0.5 1 calc R U P E -1
H98B H 1.072637 0.581198 0.992564 0.297 Uiso 0.5 1 calc R U P E -1
C99 C 0.9533(17) 0.479(2) 0.9667(15) 0.241(7) Uani 0.5 1 d D U P E -1
H99A H 0.916553 0.520886 0.992788 0.289 Uiso 0.5 1 calc R U P E -1
H99B H 0.909780 0.449872 0.927062 0.289 Uiso 0.5 1 calc R U P E -1
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'
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'
O O 0.0106 0.0060 '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 C1 175.92(13) . . ?
N1 Fe1 P1 96.45(8) . . ?
C1 Fe1 P1 83.54(10) . . ?
N1 Fe1 P2 95.53(8) . . ?
C1 Fe1 P2 84.82(10) . . ?
P1 Fe1 P2 167.32(4) . . ?
N1 Fe1 H1 88.0(12) . . ?
C1 Fe1 H1 87.9(12) . . ?
P1 Fe1 H1 86.0(12) . . ?
P2 Fe1 H1 98.5(13) . . ?
N1 Fe1 H1' 90.9(11) . . ?
C1 Fe1 H1' 93.2(11) . . ?
P1 Fe1 H1' 94.5(12) . . ?
P2 Fe1 H1' 81.1(12) . . ?
H1 Fe1 H1' 178.8(17) . . ?
C39 Fe2 N2 175.34(13) . . ?
C39 Fe2 P3 84.75(10) . . ?
N2 Fe2 P3 95.05(8) . . ?
C39 Fe2 P4 84.26(10) . . ?
N2 Fe2 P4 96.27(8) . . ?
P3 Fe2 P4 168.13(4) . . ?
C39 Fe2 H2 97.4(12) . . ?
N2 Fe2 H2 87.2(12) . . ?
P3 Fe2 H2 84.4(12) . . ?
P4 Fe2 H2 92.6(12) . . ?
C39 Fe2 H2' 85.8(10) . . ?
N2 Fe2 H2' 89.7(10) . . ?
P3 Fe2 H2' 99.1(10) . . ?
P4 Fe2 H2' 84.5(11) . . ?
H2 Fe2 H2' 175.5(16) . . ?
C2 P1 C20 102.32(15) . . ?
C2 P1 C14 102.13(15) . . ?
C20 P1 C14 101.62(15) . . ?
C2 P1 Fe1 101.42(10) . . ?
C20 P1 Fe1 125.56(11) . . ?
C14 P1 Fe1 120.00(11) . . ?
C3 P2 C26 101.49(15) . . ?
C3 P2 C32 102.97(16) . . ?
C26 P2 C32 101.12(15) . . ?
C3 P2 Fe1 102.04(11) . . ?
C26 P2 Fe1 123.48(12) . . ?
C32 P2 Fe1 122.11(12) . . ?
C38 P3 C51 101.93(15) . . ?
C38 P3 C57 101.88(15) . . ?
C51 P3 C57 101.93(15) . . ?
C38 P3 Fe2 102.19(11) . . ?
C51 P3 Fe2 122.93(11) . . ?
C57 P3 Fe2 122.17(11) . . ?
C40 P4 C69 102.70(15) . . ?
C40 P4 C63 102.51(15) . . ?
C69 P4 C63 101.34(15) . . ?
C40 P4 Fe2 100.63(11) . . ?
C69 P4 Fe2 121.03(12) . . ?
C63 P4 Fe2 124.95(11) . . ?
N2 N1 Fe1 177.5(2) . . ?
N1 N2 Fe2 176.4(2) . . ?
C1 N3 C4 126.3(3) . . ?
C1 N3 C2 116.6(2) . . ?
C4 N3 C2 117.1(2) . . ?
C1 N4 C6 125.8(3) . . ?
C1 N4 C3 116.9(2) . . ?
C6 N4 C3 117.1(3) . . ?
C39 N5 C41 125.5(3) . . ?
C39 N5 C38 116.7(3) . . ?
C41 N5 C38 117.6(3) . . ?
C39 N6 C43 126.1(3) . . ?
C39 N6 C40 116.5(2) . . ?
C43 N6 C40 117.3(3) . . ?
N4 C1 N3 112.4(3) . . ?
N4 C1 Fe1 124.1(2) . . ?
N3 C1 Fe1 123.6(2) . . ?
N3 C2 P1 106.2(2) . . ?
N3 C2 H2B 110.5 . . ?
P1 C2 H2B 110.5 . . ?
N3 C2 H2A 110.5 . . ?
P1 C2 H2A 110.5 . . ?
H2B C2 H2A 108.7 . . ?
N4 C3 P2 108.0(2) . . ?
N4 C3 H3A 110.1 . . ?
P2 C3 H3A 110.1 . . ?
N4 C3 H3B 110.1 . . ?
P2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C13 C4 N3 123.3(3) . . ?
C13 C4 C5 119.6(3) . . ?
N3 C4 C5 117.1(3) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 C10 120.4(3) . . ?
C6 C5 C10 120.3(3) . . ?
C7 C6 N4 123.4(3) . . ?
C7 C6 C5 119.1(3) . . ?
N4 C6 C5 117.5(3) . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 123.3(3) . . ?
C9 C10 C5 118.3(3) . . ?
C11 C10 C5 118.4(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C4 C13 C12 119.8(3) . . ?
C4 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C19 C14 C15 109.7(3) . . ?
C19 C14 P1 110.1(2) . . ?
C15 C14 P1 112.6(2) . . ?
C19 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
P1 C14 H14 108.1 . . ?
C16 C15 C14 111.5(3) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 111.5(3) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 110.7(3) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 111.7(3) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C14 113.5(3) . . ?
C18 C19 H19A 108.9 . . ?
C14 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C14 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C25 C20 C21 110.2(3) . . ?
C25 C20 P1 112.5(2) . . ?
C21 C20 P1 113.6(2) . . ?
C25 C20 H20 106.7 . . ?
C21 C20 H20 106.7 . . ?
P1 C20 H20 106.7 . . ?
C22 C21 C20 112.1(3) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 110.9(3) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 110.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 111.9(3) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C20 111.9(3) . . ?
C24 C25 H25A 109.2 . . ?
C20 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C20 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C31 110.0(3) . . ?
C27 C26 P2 114.5(2) . . ?
C31 C26 P2 111.6(2) . . ?
C27 C26 H26 106.8 . . ?
C31 C26 H26 106.8 . . ?
P2 C26 H26 106.8 . . ?
C26 C27 C28 111.2(3) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 111.6(3) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 111.2(3) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 111.7(3) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C26 111.3(3) . . ?
C30 C31 H31A 109.4 . . ?
C26 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C26 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C37 C32 C33 109.9(3) . . ?
C37 C32 P2 110.8(2) . . ?
C33 C32 P2 116.5(3) . . ?
C37 C32 H32 106.4 . . ?
C33 C32 H32 106.4 . . ?
P2 C32 H32 106.4 . . ?
C34 C33 C32 111.9(3) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 111.3(4) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 110.4(4) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 111.1(4) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C32 C37 C36 111.9(3) . . ?
C32 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C32 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N5 C38 P3 108.0(2) . . ?
N5 C38 H38A 110.1 . . ?
P3 C38 H38A 110.1 . . ?
N5 C38 H38B 110.1 . . ?
P3 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
N6 C39 N5 112.5(3) . . ?
N6 C39 Fe2 123.4(2) . . ?
N5 C39 Fe2 124.1(2) . . ?
N6 C40 P4 106.8(2) . . ?
N6 C40 H40A 110.4 . . ?
P4 C40 H40A 110.4 . . ?
N6 C40 H40B 110.4 . . ?
P4 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C50 C41 C42 120.0(3) . . ?
C50 C41 N5 122.4(3) . . ?
C42 C41 N5 117.6(3) . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 C47 120.4(3) . . ?
C43 C42 C47 119.9(3) . . ?
C44 C43 N6 122.9(3) . . ?
C44 C43 C42 119.9(3) . . ?
N6 C43 C42 117.2(3) . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 121.5(4) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 123.7(3) . . ?
C46 C47 C42 118.6(4) . . ?
C48 C47 C42 117.7(4) . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C50 121.2(4) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C41 C50 C49 119.3(4) . . ?
C41 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C52 C51 C56 109.3(3) . . ?
C52 C51 P3 114.3(2) . . ?
C56 C51 P3 111.3(2) . . ?
C52 C51 H51 107.2 . . ?
C56 C51 H51 107.2 . . ?
P3 C51 H51 107.2 . . ?
C51 C52 C53 110.7(3) . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 111.4(3) . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C55 C54 C53 112.2(3) . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 111.6(3) . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C51 C56 C55 111.8(3) . . ?
C51 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C51 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
C58 C57 C62 110.3(3) . . ?
C58 C57 P3 110.7(2) . . ?
C62 C57 P3 115.4(2) . . ?
C58 C57 H57 106.6 . . ?
C62 C57 H57 106.6 . . ?
P3 C57 H57 106.6 . . ?
C57 C58 C59 112.6(3) . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
C59 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 C58 111.1(3) . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C61 110.8(3) . . ?
C59 C60 H60A 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C62 C61 C60 111.3(3) . . ?
C62 C61 H61A 109.4 . . ?
C60 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C57 112.2(3) . . ?
C61 C62 H62A 109.2 . . ?
C57 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C57 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C68 110.3(3) . . ?
C64 C63 P4 112.7(2) . . ?
C68 C63 P4 113.5(2) . . ?
C64 C63 H63 106.6 . . ?
C68 C63 H63 106.6 . . ?
P4 C63 H63 106.6 . . ?
C63 C64 C65 111.7(3) . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C65 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C64 111.9(3) . . ?
C66 C65 H65A 109.2 . . ?
C64 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C64 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 C67 111.3(3) . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C68 C67 C66 111.7(3) . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
C66 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C67 C68 C63 111.6(3) . . ?
C67 C68 H68A 109.3 . . ?
C63 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
C63 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C74 C69 C70 109.3(3) . . ?
C74 C69 P4 111.4(2) . . ?
C70 C69 P4 110.0(2) . . ?
C74 C69 H69 108.7 . . ?
C70 C69 H69 108.7 . . ?
P4 C69 H69 108.7 . . ?
C69 C70 C71 112.2(3) . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C72 C71 C70 111.1(3) . . ?
C72 C71 H71A 109.4 . . ?
C70 C71 H71A 109.4 . . ?
C72 C71 H71B 109.4 . . ?
C70 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 C73 111.3(4) . . ?
C71 C72 H72A 109.4 . . ?
C73 C72 H72A 109.4 . . ?
C71 C72 H72B 109.4 . . ?
C73 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C72 C73 C74 110.7(3) . . ?
C72 C73 H73A 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C69 C74 C73 111.9(3) . . ?
C69 C74 H74A 109.2 . . ?
C73 C74 H74A 109.2 . . ?
C69 C74 H74B 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C79 O1 C76 105.1(12) . . ?
O1 C76 C77 101.8(18) . . ?
O1 C76 H76A 111.4 . . ?
C77 C76 H76A 111.4 . . ?
O1 C76 H76B 111.4 . . ?
C77 C76 H76B 111.4 . . ?
H76A C76 H76B 109.3 . . ?
C78 C77 C76 108.5(11) . . ?
C78 C77 H77A 110.0 . . ?
C76 C77 H77A 110.0 . . ?
C78 C77 H77B 110.0 . . ?
C76 C77 H77B 110.0 . . ?
H77A C77 H77B 108.4 . . ?
C77 C78 C79 103.9(11) . . ?
C77 C78 H78A 111.0 . . ?
C79 C78 H78A 111.0 . . ?
C77 C78 H78B 111.0 . . ?
C79 C78 H78B 111.0 . . ?
H78A C78 H78B 109.0 . . ?
O1 C79 C78 108.7(14) . . ?
O1 C79 H79A 110.0 . . ?
C78 C79 H79A 110.0 . . ?
O1 C79 H79B 110.0 . . ?
C78 C79 H79B 110.0 . . ?
H79A C79 H79B 108.3 . . ?
C79' O1' C76' 107.1(12) . . ?
O1' C76' C77' 106.1(16) . . ?
O1' C76' H76C 110.5 . . ?
C77' C76' H76C 110.5 . . ?
O1' C76' H76D 110.5 . . ?
C77' C76' H76D 110.5 . . ?
H76C C76' H76D 108.7 . . ?
C78' C77' C76' 105.6(10) . . ?
C78' C77' H77C 110.6 . . ?
C76' C77' H77C 110.6 . . ?
C78' C77' H77D 110.6 . . ?
C76' C77' H77D 110.6 . . ?
H77C C77' H77D 108.7 . . ?
C77' C78' C79' 107.1(11) . . ?
C77' C78' H78C 110.3 . . ?
C79' C78' H78C 110.3 . . ?
C77' C78' H78D 110.3 . . ?
C79' C78' H78D 110.3 . . ?
H78C C78' H78D 108.6 . . ?
O1' C79' C78' 107.9(12) . . ?
O1' C79' H79C 110.1 . . ?
C78' C79' H79C 110.1 . . ?
O1' C79' H79D 110.1 . . ?
C78' C79' H79D 110.1 . . ?
H79C C79' H79D 108.4 . . ?
C84 C80 C81 105.6(8) . . ?
C84 C80 H80A 110.6 . . ?
C81 C80 H80A 110.6 . . ?
C84 C80 H80B 110.6 . . ?
C81 C80 H80B 110.6 . . ?
H80A C80 H80B 108.8 . . ?
C82 C81 C80 101.7(9) . . ?
C82 C81 H81A 111.4 . . ?
C80 C81 H81A 111.4 . . ?
C82 C81 H81B 111.4 . . ?
C80 C81 H81B 111.4 . . ?
H81A C81 H81B 109.3 . . ?
C81 C82 O2 106.0(10) . . ?
C81 C82 H82A 110.5 . . ?
O2 C82 H82A 110.5 . . ?
C81 C82 H82B 110.5 . . ?
O2 C82 H82B 110.5 . . ?
H82A C82 H82B 108.7 . . ?
C84 O2 C82 107.4(9) . . ?
O2 C84 C80 109.2(9) . . ?
O2 C84 H84A 109.8 . . ?
C80 C84 H84A 109.8 . . ?
O2 C84 H84B 109.8 . . ?
C80 C84 H84B 109.8 . . ?
H84A C84 H84B 108.3 . . ?
C84' C80' C81' 101.7(16) . . ?
C84' C80' H80C 111.4 . . ?
C81' C80' H80C 111.4 . . ?
C84' C80' H80D 111.4 . . ?
C81' C80' H80D 111.4 . . ?
H80C C80' H80D 109.3 . . ?
C82' C81' C80' 104.1(16) . . ?
C82' C81' H81C 110.9 . . ?
C80' C81' H81C 110.9 . . ?
C82' C81' H81D 110.9 . . ?
C80' C81' H81D 110.9 . . ?
H81C C81' H81D 109.0 . . ?
O2' C82' C81' 105.6(16) . . ?
O2' C82' H82C 110.6 . . ?
C81' C82' H82C 110.6 . . ?
O2' C82' H82D 110.6 . . ?
C81' C82' H82D 110.6 . . ?
H82C C82' H82D 108.8 . . ?
C82' O2' C84' 108.1(17) . . ?
C80' C84' O2' 99.4(16) . . ?
C80' C84' H84C 111.9 . . ?
O2' C84' H84C 111.9 . . ?
C80' C84' H84D 111.9 . . ?
O2' C84' H84D 111.9 . . ?
H84C C84' H84D 109.6 . . ?
C89 C85 C86 100.1(16) . . ?
C89 C85 H85A 111.8 . . ?
C86 C85 H85A 111.8 . . ?
C89 C85 H85B 111.8 . . ?
C86 C85 H85B 111.7 . . ?
H85A C85 H85B 109.5 . . ?
C85 C86 O3 110.0(16) . . ?
C85 C86 H86A 109.7 . . ?
O3 C86 H86A 109.7 . . ?
C85 C86 H86B 109.7 . . ?
O3 C86 H86B 109.7 . . ?
H86A C86 H86B 108.2 . . ?
C88 O3 C86 95.2(15) . . ?
C89 C88 O3 111.1(18) . . ?
C89 C88 H88A 109.4 . . ?
O3 C88 H88A 109.4 . . ?
C89 C88 H88B 109.4 . . ?
O3 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C85 C89 C88 100.8(17) . . ?
C85 C89 H89A 111.6 . . ?
C88 C89 H89A 111.6 . . ?
C85 C89 H89B 111.6 . . ?
C88 C89 H89B 111.6 . . ?
H89A C89 H89B 109.4 . . ?
C89' C85' C86' 98.4(12) . . ?
C89' C85' H85C 112.1 . . ?
C86' C85' H85C 112.1 . . ?
C89' C85' H85D 112.1 . . ?
C86' C85' H85D 112.1 . . ?
H85C C85' H85D 109.7 . . ?
O3' C86' C85' 106.4(15) . . ?
O3' C86' H86C 110.4 . . ?
C85' C86' H86C 110.4 . . ?
O3' C86' H86D 110.4 . . ?
C85' C86' H86D 110.4 . . ?
H86C C86' H86D 108.6 . . ?
C86' O3' C88' 91.7(13) . . ?
C89' C88' O3' 111.4(13) . . ?
C89' C88' H88C 109.3 . . ?
O3' C88' H88C 109.3 . . ?
C89' C88' H88D 109.3 . . ?
O3' C88' H88D 109.3 . . ?
H88C C88' H88D 108.0 . . ?
C85' C89' C88' 104.7(12) . . ?
C85' C89' H89C 110.8 . . ?
C88' C89' H89C 110.8 . . ?
C85' C89' H89D 110.8 . . ?
C88' C89' H89D 110.8 . . ?
H89C C89' H89D 108.9 . . ?
C94 C90 C91 107.2(11) . . ?
C94 C90 H90A 110.3 . . ?
C91 C90 H90A 110.3 . . ?
C94 C90 H90B 110.3 . . ?
C91 C90 H90B 110.3 . . ?
H90A C90 H90B 108.5 . . ?
O4 C91 C90 104.6(12) . . ?
O4 C91 H91A 110.8 . . ?
C90 C91 H91A 110.8 . . ?
O4 C91 H91B 110.8 . . ?
C90 C91 H91B 110.8 . . ?
H91A C91 H91B 108.9 . . ?
C91 O4 C93 110.9(11) . . ?
O4 C93 C94 100.3(11) . . ?
O4 C93 H93A 111.7 . . ?
C94 C93 H93A 111.7 . . ?
O4 C93 H93B 111.7 . . ?
C94 C93 H93B 111.7 . . ?
H93A C93 H93B 109.5 . . ?
C90 C94 C93 110.5(11) . . ?
C90 C94 H94A 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C94' C90' C91' 106.5(14) . . ?
C94' C90' H90C 110.4 . . ?
C91' C90' H90C 110.4 . . ?
C94' C90' H90D 110.4 . . ?
C91' C90' H90D 110.4 . . ?
H90C C90' H90D 108.6 . . ?
O4' C91' C90' 102.4(15) . . ?
O4' C91' H91C 111.3 . . ?
C90' C91' H91C 111.3 . . ?
O4' C91' H91D 111.3 . . ?
C90' C91' H91D 111.3 . . ?
H91C C91' H91D 109.2 . . ?
C93' O4' C91' 109.4(18) . . ?
O4' C93' C94' 98.4(17) . . ?
O4' C93' H93C 112.1 . . ?
C94' C93' H93C 112.1 . . ?
O4' C93' H93D 112.1 . . ?
C94' C93' H93D 112.1 . . ?
H93C C93' H93D 109.7 . . ?
C90' C94' C93' 105.2(16) . . ?
C90' C94' H94C 110.7 . . ?
C93' C94' H94C 110.7 . . ?
C90' C94' H94D 110.7 . . ?
C93' C94' H94D 110.7 . . ?
H94C C94' H94D 108.8 . . ?
C99 C95 C96 106.5(18) . . ?
C99 C95 H95A 110.4 . . ?
C96 C95 H95A 110.4 . . ?
C99 C95 H95B 110.4 . . ?
C96 C95 H95B 110.4 . . ?
H95A C95 H95B 108.6 . . ?
O6 C96 C95 110(2) . . ?
O6 C96 H96A 109.6 . . ?
C95 C96 H96A 109.6 . . ?
O6 C96 H96B 109.6 . . ?
C95 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
C96 O6 C98 104(3) . . ?
O6 C98 C99 109(2) . . ?
O6 C98 H98A 109.8 . . ?
C99 C98 H98A 109.8 . . ?
O6 C98 H98B 109.8 . . ?
C99 C98 H98B 109.8 . . ?
H98A C98 H98B 108.2 . . ?
C95 C99 C98 103.7(17) . . ?
C95 C99 H99A 111.0 . . ?
C98 C99 H99A 111.0 . . ?
C95 C99 H99B 111.0 . . ?
C98 C99 H99B 111.0 . . ?
H99A C99 H99B 109.0 . . ?
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 1.865(3) . ?
Fe1 C1 1.877(3) . ?
Fe1 P1 2.1512(9) . ?
Fe1 P2 2.1569(9) . ?
Fe1 H1 1.48(3) . ?
Fe1 H1' 1.53(3) . ?
Fe2 C39 1.869(3) . ?
Fe2 N2 1.875(3) . ?
Fe2 P3 2.1469(9) . ?
Fe2 P4 2.1476(9) . ?
Fe2 H2 1.50(3) . ?
Fe2 H2' 1.51(3) . ?
P1 C2 1.836(3) . ?
P1 C20 1.854(3) . ?
P1 C14 1.857(3) . ?
P2 C3 1.839(3) . ?
P2 C26 1.852(3) . ?
P2 C32 1.866(4) . ?
P3 C38 1.837(3) . ?
P3 C51 1.848(3) . ?
P3 C57 1.860(3) . ?
P4 C40 1.843(3) . ?
P4 C69 1.855(3) . ?
P4 C63 1.861(3) . ?
N1 N2 1.125(3) . ?
N3 C1 1.390(4) . ?
N3 C4 1.402(4) . ?
N3 C2 1.459(4) . ?
N4 C1 1.389(4) . ?
N4 C6 1.401(4) . ?
N4 C3 1.462(4) . ?
N5 C39 1.396(4) . ?
N5 C41 1.411(4) . ?
N5 C38 1.452(4) . ?
N6 C39 1.391(4) . ?
N6 C43 1.404(4) . ?
N6 C40 1.449(4) . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C13 1.375(4) . ?
C4 C5 1.413(4) . ?
C5 C6 1.414(4) . ?
C5 C10 1.421(4) . ?
C6 C7 1.371(5) . ?
C7 C8 1.399(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.360(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.411(5) . ?
C11 C12 1.371(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.526(5) . ?
C14 C15 1.533(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.519(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.519(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.518(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.521(5) . ?
C20 C21 1.532(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.531(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.514(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.515(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.519(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(5) . ?
C26 C31 1.535(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.522(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.523(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.510(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.521(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.522(5) . ?
C32 C33 1.527(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.525(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.512(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.518(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.526(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C50 1.376(5) . ?
C41 C42 1.406(5) . ?
C42 C43 1.409(5) . ?
C42 C47 1.422(5) . ?
C43 C44 1.368(5) . ?
C44 C45 1.401(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(5) . ?
C48 C49 1.357(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.408(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.529(5) . ?
C51 C56 1.530(5) . ?
C51 H51 1.0000 . ?
C52 C53 1.535(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.511(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.510(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.536(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.528(4) . ?
C57 C62 1.534(4) . ?
C57 H57 1.0000 . ?
C58 C59 1.528(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.515(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.528(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.525(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.523(5) . ?
C63 C68 1.533(5) . ?
C63 H63 1.0000 . ?
C64 C65 1.526(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.516(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.519(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.519(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C74 1.520(5) . ?
C69 C70 1.527(5) . ?
C69 H69 1.0000 . ?
C70 C71 1.528(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.497(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.509(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.536(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O1 C79 1.424(12) . ?
O1 C76 1.445(17) . ?
C76 C77 1.512(16) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.446(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.452(17) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
O1' C79' 1.408(13) . ?
O1' C76' 1.433(16) . ?
C76' C77' 1.512(15) . ?
C76' H76C 0.9900 . ?
C76' H76D 0.9900 . ?
C77' C78' 1.438(13) . ?
C77' H77C 0.9900 . ?
C77' H77D 0.9900 . ?
C78' C79' 1.485(18) . ?
C78' H78C 0.9900 . ?
C78' H78D 0.9900 . ?
C79' H79C 0.9900 . ?
C79' H79D 0.9900 . ?
C80 C84 1.426(12) . ?
C80 C81 1.577(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.434(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 O2 1.506(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O2 C84 1.411(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C80' C84' 1.453(19) . ?
C80' C81' 1.54(2) . ?
C80' H80C 0.9900 . ?
C80' H80D 0.9900 . ?
C81' C82' 1.46(2) . ?
C81' H81C 0.9900 . ?
C81' H81D 0.9900 . ?
C82' O2' 1.438(18) . ?
C82' H82C 0.9900 . ?
C82' H82D 0.9900 . ?
O2' C84' 1.50(2) . ?
C84' H84C 0.9900 . ?
C84' H84D 0.9900 . ?
C85 C89 1.41(2) . ?
C85 C86 1.475(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O3 1.558(16) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O3 C88 1.470(9) . ?
C88 C89 1.458(18) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C85' C89' 1.405(18) . ?
C85' C86' 1.521(16) . ?
C85' H85C 0.9900 . ?
C85' H85D 0.9900 . ?
C86' O3' 1.465(15) . ?
C86' H86C 0.9900 . ?
C86' H86D 0.9900 . ?
O3' C88' 1.517(14) . ?
C88' C89' 1.482(16) . ?
C88' H88C 0.9900 . ?
C88' H88D 0.9900 . ?
C89' H89C 0.9900 . ?
C89' H89D 0.9900 . ?
C90 C94 1.368(18) . ?
C90 C91 1.447(15) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 O4 1.430(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
O4 C93 1.438(15) . ?
C93 C94 1.537(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C90' C94' 1.38(2) . ?
C90' C91' 1.514(19) . ?
C90' H90C 0.9900 . ?
C90' H90D 0.9900 . ?
C91' O4' 1.432(18) . ?
C91' H91C 0.9900 . ?
C91' H91D 0.9900 . ?
O4' C93' 1.42(2) . ?
C93' C94' 1.510(19) . ?
C93' H93C 0.9900 . ?
C93' H93D 0.9900 . ?
C94' H94C 0.9900 . ?
C94' H94D 0.9900 . ?
C95 C99 1.35(3) . ?
C95 C96 1.43(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 O6 1.34(2) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O6 C98 1.36(2) . ?
C98 C99 1.44(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
