#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:26:44 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704047.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_7704047
loop_
_publ_author_name
'Braun, Jason D.'
'Gray, Paul A.'
'Sidhu, Baldeep K.'
'Nemez, Dion B.'
'Herbert, David E.'
_publ_section_title
;
 Zn-Templated synthesis of substituted (2,6-diimine)pyridine proligands
 and evaluation of their iron complexes as anolytes for flow battery
 applications.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16175
_journal_page_last               16183
_journal_paper_doi               10.1039/d0dt00543f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C46 H34 Fe N10, 2(C2 H3 N), 2(F6 P)'
_chemical_formula_sum            'C50 H40 F12 Fe N12 P2'
_chemical_formula_weight         1154.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-24
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.732(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5217(6)
_cell_length_b                   32.6571(16)
_cell_length_c                   13.8662(7)
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.754
_cell_measurement_theta_min      2.481
_cell_volume                     5156.9(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            121300
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.850
_diffrn_reflns_theta_max         24.850
_diffrn_reflns_theta_min         2.389
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0838 after correction.
The Ratio of minimum to maximum transmission is 0.8372.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       plates
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0717
_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)+(0.0433P)²+21.8202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7025
_reflns_number_total             8890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00543f2.cif
_cod_data_source_block           3d
_cod_depositor_comments
'Adding full bibliography for 7704046--7704050.cif.'
_cod_database_code               7704047
_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_max   0.969
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15), C18(H18),
 C19(H19), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35),
  C37(H37), C38(H38), C41(H41), C42(H42), C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.2636(4) 0.65598(13) -0.0093(3) 0.0241(9) Uani 1 1 d . . . . .
C2 C 0.2004(4) 0.67809(14) -0.0956(3) 0.0317(10) Uani 1 1 d . . . . .
H2A H 0.251911 0.699120 -0.116504 0.047 Uiso 1 1 calc GR . . . .
H2B H 0.129819 0.691060 -0.078006 0.047 Uiso 1 1 calc GR . . . .
H2C H 0.177891 0.658637 -0.148951 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.3517(4) 0.62472(13) -0.0197(3) 0.0234(9) Uani 1 1 d . . . . .
C4 C 0.3933(4) 0.61280(15) -0.1045(3) 0.0309(10) Uani 1 1 d . . . . .
H4 H 0.367581 0.626189 -0.164805 0.037 Uiso 1 1 calc R . . . .
C5 C 0.4733(4) 0.58092(16) -0.0987(3) 0.0378(12) Uani 1 1 d . . . . .
H5 H 0.502387 0.572019 -0.155733 0.045 Uiso 1 1 calc R . . . .
C6 C 0.5110(4) 0.56197(15) -0.0104(3) 0.0342(11) Uani 1 1 d . . . . .
H6 H 0.565010 0.539848 -0.006566 0.041 Uiso 1 1 calc R . . . .
C7 C 0.4695(4) 0.57545(13) 0.0717(3) 0.0238(9) Uani 1 1 d . . . . .
C8 C 0.5046(4) 0.56255(13) 0.1737(3) 0.0244(9) Uani 1 1 d . . . . .
C9 C 0.5876(4) 0.52815(14) 0.2014(3) 0.0354(11) Uani 1 1 d . . . . .
H9A H 0.579236 0.507796 0.148892 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.570105 0.515378 0.261516 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.668296 0.538619 0.212090 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.1613(4) 0.68973(13) 0.1061(3) 0.0243(9) Uani 1 1 d . . . . .
C11 C 0.1874(4) 0.73086(15) 0.1087(4) 0.0376(12) Uani 1 1 d . . . . .
H11 H 0.258173 0.740292 0.089068 0.045 Uiso 1 1 calc R . . . .
C12 C 0.1100(5) 0.75841(16) 0.1402(4) 0.0440(13) Uani 1 1 d . . . . .
H12 H 0.127957 0.786826 0.142170 0.053 Uiso 1 1 calc R . . . .
C13 C 0.0079(5) 0.74497(16) 0.1683(3) 0.0409(13) Uani 1 1 d . . . . .
C14 C -0.0201(4) 0.70313(17) 0.1636(4) 0.0423(13) Uani 1 1 d . . . . .
H14 H -0.091778 0.693729 0.181644 0.051 Uiso 1 1 calc R . . . .
C15 C 0.0579(4) 0.67572(15) 0.1324(3) 0.0337(11) Uani 1 1 d . . . . .
H15 H 0.040118 0.647297 0.129205 0.040 Uiso 1 1 calc R . . . .
C16 C -0.0725(6) 0.7736(2) 0.2021(4) 0.0606(18) Uani 1 1 d . . . . .
C17 C 0.4886(4) 0.57889(13) 0.3391(3) 0.0236(9) Uani 1 1 d . . . . .
C18 C 0.5827(4) 0.60016(15) 0.3876(3) 0.0320(11) Uani 1 1 d . . . . .
H18 H 0.627721 0.617604 0.352824 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6112(4) 0.59588(16) 0.4877(3) 0.0392(12) Uani 1 1 d . . . . .
H19 H 0.676723 0.610075 0.521998 0.047 Uiso 1 1 calc R . . . .
C20 C 0.5432(4) 0.57064(16) 0.5379(3) 0.0349(11) Uani 1 1 d . . . . .
C21 C 0.4477(4) 0.55039(16) 0.4890(3) 0.0390(12) Uani 1 1 d . . . . .
H21 H 0.400398 0.533818 0.523829 0.047 Uiso 1 1 calc R . . . .
C22 C 0.4206(4) 0.55420(15) 0.3891(3) 0.0331(11) Uani 1 1 d . . . . .
H22 H 0.355340 0.539881 0.354692 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5760(5) 0.56486(19) 0.6408(4) 0.0463(14) Uani 1 1 d . . . . .
C24 C 0.1666(4) 0.59466(14) 0.2739(3) 0.0261(10) Uani 1 1 d . . . . .
C25 C 0.0688(4) 0.57066(16) 0.3041(3) 0.0359(11) Uani 1 1 d . . . . .
H25A H 0.095986 0.557062 0.366489 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.042255 0.550006 0.254370 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.003488 0.589050 0.311537 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.2190(4) 0.62891(13) 0.3351(3) 0.0245(9) Uani 1 1 d . . . . .
C27 C 0.1935(4) 0.64107(15) 0.4256(3) 0.0337(11) Uani 1 1 d . . . . .
H27 H 0.132766 0.628174 0.453682 0.040 Uiso 1 1 calc R . . . .
C28 C 0.2590(5) 0.67239(16) 0.4736(3) 0.0388(12) Uani 1 1 d . . . . .
H28 H 0.243951 0.680915 0.535994 0.047 Uiso 1 1 calc R . . . .
C29 C 0.3462(4) 0.69147(15) 0.4318(3) 0.0355(11) Uani 1 1 d . . . . .
H29 H 0.390319 0.713275 0.464566 0.043 Uiso 1 1 calc R . . . .
C30 C 0.3682(4) 0.67830(13) 0.3412(3) 0.0266(10) Uani 1 1 d . . . . .
C31 C 0.4576(4) 0.69283(13) 0.2842(3) 0.0265(10) Uani 1 1 d . . . . .
C32 C 0.5321(4) 0.72904(14) 0.3173(4) 0.0372(11) Uani 1 1 d . . . . .
H32A H 0.483912 0.753898 0.309610 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.595551 0.731369 0.277888 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.565694 0.725633 0.386087 0.056 Uiso 1 1 calc GR . . . .
C33 C 0.1869(3) 0.55463(13) 0.1318(3) 0.0234(9) Uani 1 1 d . . . . .
C34 C 0.2176(4) 0.51538(14) 0.1633(3) 0.0308(10) Uani 1 1 d . . . . .
H34 H 0.247134 0.510584 0.230081 0.037 Uiso 1 1 calc R . . . .
C35 C 0.2057(4) 0.48310(15) 0.0982(3) 0.0321(11) Uani 1 1 d . . . . .
H35 H 0.226577 0.456153 0.120101 0.039 Uiso 1 1 calc R . . . .
C36 C 0.1629(4) 0.49023(14) 0.0003(3) 0.0277(10) Uani 1 1 d . . . . .
C37 C 0.1287(4) 0.52954(14) -0.0313(3) 0.0294(10) Uani 1 1 d . . . . .
H37 H 0.097484 0.534264 -0.097813 0.035 Uiso 1 1 calc R . . . .
C38 C 0.1404(4) 0.56137(14) 0.0340(3) 0.0273(10) Uani 1 1 d . . . . .
H38 H 0.116802 0.588157 0.012664 0.033 Uiso 1 1 calc R . . . .
C39 C 0.1578(4) 0.45642(16) -0.0675(3) 0.0342(11) Uani 1 1 d . . . . .
C40 C 0.5388(4) 0.68171(13) 0.1372(3) 0.0256(9) Uani 1 1 d . . . . .
C41 C 0.6311(4) 0.65600(13) 0.1248(3) 0.0259(10) Uani 1 1 d . . . . .
H41 H 0.648940 0.633197 0.166951 0.031 Uiso 1 1 calc R . . . .
C42 C 0.6970(4) 0.66327(14) 0.0519(3) 0.0307(10) Uani 1 1 d . . . . .
H42 H 0.759714 0.645417 0.043386 0.037 Uiso 1 1 calc R . . . .
C43 C 0.6716(4) 0.69675(14) -0.0093(3) 0.0315(10) Uani 1 1 d . . . . .
C44 C 0.5807(4) 0.72318(15) 0.0039(4) 0.0366(11) Uani 1 1 d . . . . .
H44 H 0.564000 0.746359 -0.037317 0.044 Uiso 1 1 calc R . . . .
C45 C 0.5147(4) 0.71548(14) 0.0774(4) 0.0341(11) Uani 1 1 d . . . . .
H45 H 0.452561 0.733468 0.086710 0.041 Uiso 1 1 calc R . . . .
C46 C 0.7375(5) 0.70496(15) -0.0875(4) 0.0421(13) Uani 1 1 d . . . . .
Fe1 Fe 0.34476(5) 0.62668(2) 0.17940(4) 0.01978(16) Uani 1 1 d . . . . .
N1 N 0.2460(3) 0.66071(10) 0.0808(2) 0.0215(7) Uani 1 1 d . . . . .
N2 N 0.3914(3) 0.60635(10) 0.0660(2) 0.0203(7) Uani 1 1 d . . . . .
N3 N 0.4572(3) 0.58470(10) 0.2354(2) 0.0211(7) Uani 1 1 d . . . . .
N4 N 0.6070(4) 0.5595(2) 0.7223(3) 0.0687(17) Uani 1 1 d . . . . .
N5 N -0.1350(6) 0.7972(2) 0.2270(4) 0.092(2) Uani 1 1 d . . . . .
N6 N 0.2146(3) 0.58915(11) 0.1960(2) 0.0236(8) Uani 1 1 d . . . . .
N7 N 0.3051(3) 0.64732(11) 0.2955(2) 0.0217(8) Uani 1 1 d . . . . .
N8 N 0.4615(3) 0.67137(11) 0.2059(2) 0.0238(8) Uani 1 1 d . . . . .
N9 N 0.1572(4) 0.42955(14) -0.1202(3) 0.0485(12) Uani 1 1 d . . . . .
N10 N 0.7886(5) 0.71230(15) -0.1496(4) 0.0565(13) Uani 1 1 d . . . . .
C47 C 1.1272(6) 0.3726(2) 0.2765(4) 0.072(2) Uani 1 1 d . . . . .
H47A H 1.202485 0.358151 0.290107 0.108 Uiso 1 1 calc GR . . . .
H47B H 1.066584 0.356707 0.302131 0.108 Uiso 1 1 calc GR . . . .
H47C H 1.134569 0.399577 0.307810 0.108 Uiso 1 1 calc GR . . . .
C48 C 1.0950(5) 0.37761(17) 0.1724(5) 0.0484(14) Uani 1 1 d . . . . .
N11 N 1.0708(5) 0.38129(17) 0.0910(4) 0.0677(15) Uani 1 1 d . . . . .
C49 C 0.8867(5) 0.54204(17) 0.4593(4) 0.0498(14) Uani 1 1 d . . . . .
H49A H 0.829686 0.558164 0.415308 0.075 Uiso 1 1 calc GR . . . .
H49B H 0.915917 0.519494 0.423013 0.075 Uiso 1 1 calc GR . . . .
H49C H 0.952536 0.559600 0.486740 0.075 Uiso 1 1 calc GR . . . .
C50 C 0.8302(4) 0.52542(15) 0.5384(4) 0.0359(11) Uani 1 1 d . . . . .
N12 N 0.7876(4) 0.51238(14) 0.5977(3) 0.0467(11) Uani 1 1 d . . . . .
F1 F -0.0347(3) 0.68822(11) 0.3874(3) 0.0650(10) Uani 1 1 d . . . . .
F2 F -0.2265(3) 0.67509(11) 0.3344(2) 0.0635(10) Uani 1 1 d . . . . .
F3 F -0.1728(3) 0.73201(9) 0.4220(2) 0.0531(8) Uani 1 1 d . . . . .
F4 F -0.2658(3) 0.68099(11) 0.4858(3) 0.0683(10) Uani 1 1 d . . . . .
F5 F -0.0740(4) 0.69368(11) 0.5400(2) 0.0750(12) Uani 1 1 d . . . . .
F6 F -0.1280(3) 0.63688(9) 0.4545(3) 0.0721(11) Uani 1 1 d . . . . .
P1 P -0.14948(12) 0.68429(4) 0.43657(10) 0.0380(3) Uani 1 1 d . . . . .
F7 F 0.8151(5) 0.4446(2) 0.4296(4) 0.138(2) Uani 1 1 d . . . . .
F8 F 0.7477(5) 0.4617(2) 0.2672(9) 0.250(6) Uani 1 1 d . . . . .
F9 F 0.9328(4) 0.45641(16) 0.3192(3) 0.1016(16) Uani 1 1 d . . . . .
F10 F 0.8437(4) 0.40834(14) 0.2298(3) 0.0966(15) Uani 1 1 d . . . . .
F11 F 0.8972(6) 0.3942(2) 0.3784(5) 0.174(3) Uani 1 1 d . . . . .
F12 F 0.7050(4) 0.40492(17) 0.3283(3) 0.1091(18) Uani 1 1 d . . . . .
P2 P 0.82042(13) 0.43064(5) 0.32407(10) 0.0489(4) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C2 121.5(4) . . ?
N1 C1 C2 125.7(4) . . ?
N1 C1 C3 112.8(4) . . ?
C4 C3 C1 127.8(4) . . ?
N2 C3 C1 111.8(3) . . ?
N2 C3 C4 120.4(4) . . ?
C5 C4 C3 118.2(4) . . ?
C6 C5 C4 120.3(4) . . ?
C7 C6 C5 119.3(4) . . ?
C6 C7 C8 128.7(4) . . ?
N2 C7 C6 120.4(4) . . ?
N2 C7 C8 110.8(3) . . ?
C7 C8 C9 122.4(4) . . ?
N3 C8 C7 113.0(4) . . ?
N3 C8 C9 124.6(4) . . ?
C11 C10 C15 120.8(4) . . ?
C11 C10 N1 119.7(4) . . ?
C15 C10 N1 119.4(4) . . ?
C10 C11 C12 119.7(5) . . ?
C13 C12 C11 120.3(5) . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 C16 120.5(5) . . ?
C14 C13 C16 119.5(5) . . ?
C15 C14 C13 119.3(5) . . ?
C10 C15 C14 119.8(5) . . ?
N5 C16 C13 177.9(7) . . ?
C18 C17 C22 121.0(4) . . ?
C18 C17 N3 118.8(4) . . ?
C22 C17 N3 120.1(4) . . ?
C17 C18 C19 119.3(4) . . ?
C18 C19 C20 119.7(5) . . ?
C19 C20 C23 119.5(5) . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 C23 119.9(5) . . ?
C20 C21 C22 119.7(4) . . ?
C21 C22 C17 119.9(4) . . ?
N4 C23 C20 176.8(6) . . ?
C26 C24 C25 120.0(4) . . ?
N6 C24 C25 126.8(4) . . ?
N6 C24 C26 113.2(4) . . ?
C27 C26 C24 127.7(4) . . ?
N7 C26 C24 111.5(3) . . ?
N7 C26 C27 120.7(4) . . ?
C28 C27 C26 118.2(4) . . ?
C27 C28 C29 120.7(4) . . ?
C28 C29 C30 119.0(5) . . ?
C29 C30 C31 128.8(4) . . ?
N7 C30 C29 119.9(4) . . ?
N7 C30 C31 111.3(4) . . ?
C30 C31 C32 120.6(4) . . ?
N8 C31 C30 113.0(4) . . ?
N8 C31 C32 126.4(4) . . ?
C34 C33 C38 119.6(4) . . ?
C34 C33 N6 120.5(4) . . ?
C38 C33 N6 119.5(4) . . ?
C35 C34 C33 120.4(4) . . ?
C34 C35 C36 119.7(4) . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 C39 118.7(4) . . ?
C37 C36 C39 121.1(4) . . ?
C38 C37 C36 119.7(4) . . ?
C37 C38 C33 120.4(4) . . ?
N9 C39 C36 178.0(5) . . ?
C41 C40 N8 120.3(4) . . ?
C45 C40 C41 119.7(4) . . ?
C45 C40 N8 119.7(4) . . ?
C42 C41 C40 120.5(4) . . ?
C41 C42 C43 119.9(4) . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 C46 121.4(4) . . ?
C44 C43 C46 118.5(4) . . ?
C45 C44 C43 119.5(4) . . ?
C40 C45 C44 120.3(4) . . ?
N10 C46 C43 178.5(6) . . ?
N2 Fe1 N1 79.97(14) . . ?
N2 Fe1 N3 80.05(14) . . ?
N2 Fe1 N6 101.45(14) . . ?
N2 Fe1 N7 177.45(15) . . ?
N2 Fe1 N8 98.34(14) . . ?
N3 Fe1 N1 159.98(14) . . ?
N3 Fe1 N6 89.29(14) . . ?
N3 Fe1 N8 93.02(14) . . ?
N6 Fe1 N1 93.55(14) . . ?
N6 Fe1 N8 160.18(14) . . ?
N7 Fe1 N1 101.70(14) . . ?
N7 Fe1 N3 98.31(14) . . ?
N7 Fe1 N6 80.44(15) . . ?
N7 Fe1 N8 79.75(15) . . ?
N8 Fe1 N1 90.99(14) . . ?
C1 N1 C10 121.3(3) . . ?
C1 N1 Fe1 116.0(3) . . ?
C10 N1 Fe1 122.7(2) . . ?
C3 N2 Fe1 118.9(3) . . ?
C7 N2 C3 121.3(3) . . ?
C7 N2 Fe1 119.6(3) . . ?
C8 N3 C17 121.0(3) . . ?
C8 N3 Fe1 116.5(3) . . ?
C17 N3 Fe1 122.5(3) . . ?
C24 N6 C33 122.6(4) . . ?
C24 N6 Fe1 115.9(3) . . ?
C33 N6 Fe1 120.9(3) . . ?
C26 N7 C30 121.5(4) . . ?
C26 N7 Fe1 118.9(3) . . ?
C30 N7 Fe1 119.4(3) . . ?
C31 N8 C40 122.0(4) . . ?
C31 N8 Fe1 116.4(3) . . ?
C40 N8 Fe1 121.4(3) . . ?
N11 C48 C47 179.3(7) . . ?
N12 C50 C49 179.1(6) . . ?
F1 P1 F3 90.11(19) . . ?
F1 P1 F4 179.2(2) . . ?
F1 P1 F5 89.7(2) . . ?
F2 P1 F1 91.2(2) . . ?
F2 P1 F3 90.63(19) . . ?
F2 P1 F4 88.7(2) . . ?
F2 P1 F5 179.0(2) . . ?
F3 P1 F4 89.07(19) . . ?
F3 P1 F5 89.12(18) . . ?
F5 P1 F4 90.4(2) . . ?
F6 P1 F1 91.5(2) . . ?
F6 P1 F2 90.4(2) . . ?
F6 P1 F3 178.1(2) . . ?
F6 P1 F4 89.3(2) . . ?
F6 P1 F5 89.8(2) . . ?
F7 P2 F9 92.0(2) . . ?
F7 P2 F10 166.5(4) . . ?
F7 P2 F11 82.6(4) . . ?
F7 P2 F12 88.1(2) . . ?
F8 P2 F7 101.8(6) . . ?
F8 P2 F9 90.8(3) . . ?
F8 P2 F10 91.7(5) . . ?
F8 P2 F11 175.1(6) . . ?
F8 P2 F12 88.4(4) . . ?
F9 P2 F10 88.1(2) . . ?
F9 P2 F11 91.1(4) . . ?
F9 P2 F12 179.2(3) . . ?
F10 P2 F11 83.9(3) . . ?
F10 P2 F12 92.1(2) . . ?
F12 P2 F11 89.7(4) . . ?
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
C1 C2 1.489(6) . ?
C1 C3 1.461(6) . ?
C1 N1 1.305(5) . ?
C3 C4 1.391(6) . ?
C3 N2 1.348(5) . ?
C4 C5 1.385(7) . ?
C5 C6 1.382(7) . ?
C6 C7 1.372(6) . ?
C7 C8 1.473(6) . ?
C7 N2 1.347(5) . ?
C8 C9 1.488(6) . ?
C8 N3 1.302(5) . ?
C10 C11 1.376(6) . ?
C10 C15 1.377(6) . ?
C10 N1 1.441(5) . ?
C11 C12 1.382(7) . ?
C12 C13 1.368(7) . ?
C13 C14 1.403(8) . ?
C13 C16 1.442(7) . ?
C14 C15 1.383(7) . ?
C16 N5 1.144(7) . ?
C17 C18 1.375(6) . ?
C17 C22 1.382(6) . ?
C17 N3 1.441(5) . ?
C18 C19 1.383(6) . ?
C19 C20 1.394(7) . ?
C20 C21 1.372(7) . ?
C20 C23 1.432(6) . ?
C21 C22 1.379(6) . ?
C23 N4 1.146(6) . ?
C24 C25 1.484(6) . ?
C24 C26 1.476(6) . ?
C24 N6 1.299(5) . ?
C26 C27 1.389(6) . ?
C26 N7 1.346(5) . ?
C27 C28 1.380(7) . ?
C28 C29 1.382(7) . ?
C29 C30 1.387(6) . ?
C30 C31 1.468(6) . ?
C30 N7 1.347(5) . ?
C31 C32 1.492(6) . ?
C31 N8 1.299(5) . ?
C33 C34 1.383(6) . ?
C33 C38 1.398(6) . ?
C33 N6 1.442(5) . ?
C34 C35 1.381(6) . ?
C35 C36 1.391(6) . ?
C36 C37 1.394(6) . ?
C36 C39 1.446(7) . ?
C37 C38 1.372(6) . ?
C39 N9 1.141(6) . ?
C40 C41 1.386(6) . ?
C40 C45 1.383(6) . ?
C40 N8 1.440(5) . ?
C41 C42 1.374(6) . ?
C42 C43 1.387(6) . ?
C43 C44 1.391(7) . ?
C43 C46 1.440(7) . ?
C44 C45 1.384(6) . ?
C46 N10 1.140(6) . ?
Fe1 N1 1.981(3) . ?
Fe1 N2 1.860(3) . ?
Fe1 N3 1.963(3) . ?
Fe1 N6 1.977(4) . ?
Fe1 N7 1.865(3) . ?
Fe1 N8 1.980(4) . ?
C47 C48 1.444(8) . ?
C48 N11 1.128(7) . ?
C49 C50 1.462(7) . ?
C50 N12 1.105(6) . ?
F1 P1 1.583(4) . ?
F2 P1 1.582(3) . ?
F3 P1 1.589(3) . ?
F4 P1 1.597(4) . ?
F5 P1 1.590(3) . ?
F6 P1 1.581(3) . ?
F7 P2 1.542(5) . ?
F8 P2 1.466(5) . ?
F9 P2 1.554(4) . ?
F10 P2 1.555(4) . ?
F11 P2 1.600(6) . ?
F12 P2 1.581(4) . ?
