#------------------------------------------------------------------------------
#$Date: 2017-11-15 05:57:10 +0200 (Wed, 15 Nov 2017) $
#$Revision: 203206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/47/7044760.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_7044760
loop_
_publ_author_name
'Martins da Silva Almeida Duarte, Gabriel'
'Braun, Jason D.'
'Giesbrecht, Patrick Kendall'
'Herbert, David E.'
_publ_section_title
;
 Redox Non-Innocent Bis(2,6-diimine-pyridine) Ligand-Iron Complexes as
 Anolytes for Flow Battery Applications
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03915H
_journal_year                    2017
_chemical_formula_sum            'C60 H74 Cl4 F12 Fe N6 P2'
_chemical_formula_weight         1366.84
_chemical_name_common            '[bis(tBu-DIP)Fe][PF6]2'
_chemical_name_systematic
'bis(2,6-bis[1-(4-tert-butylphenylimino)ethyl]pyridine)iron hexafluorophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-10 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8756(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5528(7)
_cell_length_b                   15.2508(5)
_cell_length_c                   24.3972(9)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.60
_cell_volume                     6755.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation.monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            162896
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns.reduction_process narrow--frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.524
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.7333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, iPr2O'
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         15595
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0840P)²+13.6739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12260
_reflns_number_total             15595
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03915h2.cif
_cod_data_source_block           1
_cod_database_code               7044760
_shelx_shelxl_version_number     2016/6
_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   0.820
_shelx_estimated_absorpt_t_max   0.906
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.42911(17) 0.4655(2) 0.28270(15) 0.0364(7) Uani 1 1 d . . . . .
H1A H 0.424123 0.493120 0.245840 0.055 Uiso 1 1 calc R U . . .
H1B H 0.466508 0.419258 0.286766 0.055 Uiso 1 1 calc R U . . .
H1C H 0.444007 0.509678 0.312012 0.055 Uiso 1 1 calc R U . . .
C2 C 0.35747(15) 0.42682(19) 0.28797(12) 0.0259(5) Uani 1 1 d . . . . .
C3 C 0.32312(16) 0.3553(2) 0.25135(12) 0.0278(6) Uani 1 1 d . . . . .
C4 C 0.35034(18) 0.3119(2) 0.21007(14) 0.0368(7) Uani 1 1 d . . . . .
H4 H 0.395426 0.329377 0.200655 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3100(2) 0.2421(3) 0.18278(15) 0.0460(9) Uani 1 1 d . . . . .
H5 H 0.327543 0.211602 0.154200 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2444(2) 0.2167(2) 0.19683(14) 0.0430(8) Uani 1 1 d . . . . .
H6 H 0.217191 0.168258 0.178740 0.052 Uiso 1 1 calc R U . . .
C7 C 0.21949(17) 0.2635(2) 0.23792(12) 0.0333(6) Uani 1 1 d . . . . .
C8 C 0.14958(18) 0.2538(2) 0.25610(13) 0.0373(7) Uani 1 1 d . . . . .
C9 C 0.0977(2) 0.1800(3) 0.23502(17) 0.0572(11) Uani 1 1 d . . . . .
H9A H 0.055227 0.182701 0.253074 0.086 Uiso 1 1 calc R U . . .
H9B H 0.123206 0.123928 0.243868 0.086 Uiso 1 1 calc R U . . .
H9C H 0.080912 0.185328 0.194366 0.086 Uiso 1 1 calc R U . . .
C10 C 0.34423(14) 0.51267(18) 0.36795(11) 0.0250(5) Uani 1 1 d . . . . .
C11 C 0.33231(18) 0.6012(2) 0.35978(12) 0.0334(6) Uani 1 1 d . . . . .
H11 H 0.312033 0.623162 0.323431 0.040 Uiso 1 1 calc R U . . .
C12 C 0.35007(19) 0.6586(2) 0.40497(13) 0.0355(7) Uani 1 1 d . . . . .
H12 H 0.341677 0.719579 0.398774 0.043 Uiso 1 1 calc R U . . .
C13 C 0.37965(15) 0.62941(19) 0.45876(12) 0.0276(6) Uani 1 1 d . . . . .
C14 C 0.39234(19) 0.5399(2) 0.46530(13) 0.0365(7) Uani 1 1 d . . . . .
H14 H 0.413576 0.517698 0.501389 0.044 Uiso 1 1 calc R U . . .
C15 C 0.37499(18) 0.4821(2) 0.42083(13) 0.0350(7) Uani 1 1 d . . . . .
H15 H 0.384268 0.421193 0.426713 0.042 Uiso 1 1 calc R U . . .
C16 C 0.39397(18) 0.6899(2) 0.50989(13) 0.0340(6) Uani 1 1 d . . . . .
C17 C 0.3945(2) 0.7865(2) 0.49322(16) 0.0477(9) Uani 1 1 d . . . . .
H17A H 0.433584 0.796469 0.472342 0.072 Uiso 1 1 calc R U . . .
H17B H 0.403469 0.823046 0.526996 0.072 Uiso 1 1 calc R U . . .
H17C H 0.346786 0.801976 0.469650 0.072 Uiso 1 1 calc R U . . .
C18 C 0.4680(2) 0.6689(3) 0.54807(15) 0.0465(8) Uani 1 1 d . . . . .
H18A H 0.467354 0.608529 0.561776 0.070 Uiso 1 1 calc R U . . .
H18B H 0.476780 0.709395 0.579926 0.070 Uiso 1 1 calc R U . . .
H18C H 0.507342 0.675168 0.527022 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3322(2) 0.6749(3) 0.54215(15) 0.0458(8) Uani 1 1 d . . . . .
H19A H 0.284622 0.688970 0.517944 0.069 Uiso 1 1 calc R U . . .
H19B H 0.340235 0.712662 0.575336 0.069 Uiso 1 1 calc R U . . .
H19C H 0.332394 0.613338 0.553768 0.069 Uiso 1 1 calc R U . . .
C20 C 0.06873(16) 0.3224(3) 0.30738(13) 0.0377(7) Uani 1 1 d . . . . .
C21 C 0.0141(2) 0.3686(4) 0.2749(2) 0.0806(18) Uani 1 1 d . . . . .
H21 H 0.021422 0.392713 0.240500 0.097 Uiso 1 1 calc R U . . .
C22 C -0.0524(3) 0.3813(4) 0.2911(3) 0.0853(19) Uani 1 1 d . . . . .
H22 H -0.089622 0.414922 0.267751 0.102 Uiso 1 1 calc R U . . .
C23 C -0.06616(19) 0.3466(3) 0.33985(15) 0.0493(10) Uani 1 1 d . . . . .
C24 C -0.0116(2) 0.2961(5) 0.37038(18) 0.087(2) Uani 1 1 d . . . . .
H24 H -0.019953 0.268097 0.403284 0.104 Uiso 1 1 calc R U . . .
C25 C 0.0558(2) 0.2843(5) 0.35496(19) 0.0818(19) Uani 1 1 d . . . . .
H25 H 0.092850 0.249619 0.377622 0.098 Uiso 1 1 calc R U . . .
C26A C -0.1366(10) 0.3547(9) 0.3586(9) 0.052(3) Uani 0.666(10) 1 d . U P A 1
C27A C -0.1508(5) 0.2832(6) 0.4005(5) 0.093(3) Uani 0.666(10) 1 d . U P A 1
H27A H -0.146013 0.225053 0.384596 0.139 Uiso 0.666(10) 1 calc R U P A 1
H27B H -0.200613 0.290206 0.407564 0.139 Uiso 0.666(10) 1 calc R U P A 1
H27C H -0.114743 0.289375 0.435799 0.139 Uiso 0.666(10) 1 calc R U P A 1
C28A C -0.2017(9) 0.3500(13) 0.3099(5) 0.117(6) Uani 0.666(10) 1 d . U P A 1
H28A H -0.201459 0.401275 0.285761 0.176 Uiso 0.666(10) 1 calc R U P A 1
H28B H -0.247429 0.349072 0.324037 0.176 Uiso 0.666(10) 1 calc R U P A 1
H28C H -0.198291 0.296460 0.288323 0.176 Uiso 0.666(10) 1 calc R U P A 1
C29A C -0.1360(5) 0.4408(7) 0.3898(5) 0.086(3) Uani 0.666(10) 1 d . U P A 1
H29A H -0.096981 0.439540 0.423698 0.129 Uiso 0.666(10) 1 calc R U P A 1
H29B H -0.183723 0.449518 0.400280 0.129 Uiso 0.666(10) 1 calc R U P A 1
H29C H -0.126802 0.489134 0.365654 0.129 Uiso 0.666(10) 1 calc R U P A 1
C26B C -0.148(2) 0.376(2) 0.3539(18) 0.049(5) Uani 0.334(10) 1 d . U P A 2
C27B C -0.1966(19) 0.310(2) 0.3261(15) 0.114(9) Uani 0.334(10) 1 d . U P A 2
H27D H -0.179351 0.252630 0.340759 0.170 Uiso 0.334(10) 1 calc R U P A 2
H27E H -0.197574 0.312522 0.285781 0.170 Uiso 0.334(10) 1 calc R U P A 2
H27F H -0.246230 0.320882 0.332613 0.170 Uiso 0.334(10) 1 calc R U P A 2
C28B C -0.1749(9) 0.4663(13) 0.3288(8) 0.084(5) Uani 0.334(10) 1 d . U P A 2
H28D H -0.194049 0.460121 0.288491 0.126 Uiso 0.334(10) 1 calc R U P A 2
H28E H -0.133835 0.507968 0.335334 0.126 Uiso 0.334(10) 1 calc R U P A 2
H28F H -0.214094 0.487916 0.346822 0.126 Uiso 0.334(10) 1 calc R U P A 2
C29B C -0.1350(9) 0.3855(15) 0.4150(7) 0.071(5) Uani 0.334(10) 1 d . U P A 2
H29D H -0.181759 0.398226 0.426192 0.107 Uiso 0.334(10) 1 calc R U P A 2
H29E H -0.100338 0.433631 0.427036 0.107 Uiso 0.334(10) 1 calc R U P A 2
H29F H -0.114420 0.330819 0.432736 0.107 Uiso 0.334(10) 1 calc R U P A 2
C30 C 0.2509(3) 0.2977(3) 0.48389(14) 0.0558(11) Uani 1 1 d . . . . .
H30A H 0.205068 0.278624 0.494279 0.084 Uiso 1 1 calc R U . . .
H30B H 0.277442 0.337460 0.512627 0.084 Uiso 1 1 calc R U . . .
H30C H 0.281688 0.246384 0.480864 0.084 Uiso 1 1 calc R U . . .
C31 C 0.23349(18) 0.3439(2) 0.42914(13) 0.0360(7) Uani 1 1 d . . . . .
C32 C 0.19339(18) 0.4275(2) 0.42277(13) 0.0384(7) Uani 1 1 d . . . . .
C33 C 0.1644(3) 0.4728(3) 0.46269(16) 0.0631(13) Uani 1 1 d . . . . .
H33 H 0.169413 0.450542 0.499666 0.076 Uiso 1 1 calc R U . . .
C34 C 0.1281(3) 0.5506(4) 0.44741(18) 0.0787(17) Uani 1 1 d . . . . .
H34 H 0.108638 0.582866 0.474374 0.094 Uiso 1 1 calc R U . . .
C35 C 0.1195(3) 0.5827(3) 0.39306(18) 0.0706(15) Uani 1 1 d . . . . .
H35 H 0.094501 0.636371 0.382510 0.085 Uiso 1 1 calc R U . . .
C36 C 0.14864(19) 0.5340(3) 0.35469(14) 0.0442(9) Uani 1 1 d . . . . .
C37 C 0.14652(19) 0.5534(3) 0.29574(14) 0.0416(8) Uani 1 1 d . . . . .
C38 C 0.1128(3) 0.6363(3) 0.26910(18) 0.0658(14) Uani 1 1 d . . . . .
H38A H 0.149311 0.683588 0.276138 0.099 Uiso 1 1 calc R U . . .
H38B H 0.070266 0.652082 0.285092 0.099 Uiso 1 1 calc R U . . .
H38C H 0.096830 0.627397 0.228636 0.099 Uiso 1 1 calc R U . . .
C39 C 0.28509(16) 0.2342(2) 0.37863(11) 0.0284(6) Uani 1 1 d . . . . .
C40 C 0.24436(18) 0.1578(2) 0.37786(13) 0.0365(7) Uani 1 1 d . . . . .
H40 H 0.196178 0.160119 0.385439 0.044 Uiso 1 1 calc R U . . .
C41 C 0.2735(2) 0.0783(2) 0.36610(14) 0.0411(8) Uani 1 1 d . . . . .
H41 H 0.245077 0.026513 0.366123 0.049 Uiso 1 1 calc R U . . .
C42 C 0.3433(2) 0.0722(2) 0.35427(14) 0.0396(7) Uani 1 1 d . . . . .
C50 C 0.23917(17) 0.5625(2) 0.20211(12) 0.0320(6) Uani 1 1 d . . . . .
H50 H 0.262890 0.602541 0.229840 0.038 Uiso 1 1 calc R U . . .
C54 C 0.15242(18) 0.4468(2) 0.17342(13) 0.0387(7) Uani 1 1 d . . . . .
H54 H 0.116969 0.406521 0.181479 0.046 Uiso 1 1 calc R U . . .
C51 C 0.25543(19) 0.5627(2) 0.14946(13) 0.0370(7) Uani 1 1 d . . . . .
H51 H 0.291162 0.602730 0.141508 0.044 Uiso 1 1 calc R U . . .
C49 C 0.18787(16) 0.5032(2) 0.21431(12) 0.0299(6) Uani 1 1 d . . . . .
C53 C 0.1686(2) 0.4492(2) 0.12061(14) 0.0451(9) Uani 1 1 d . . . . .
H53 H 0.143220 0.410839 0.092422 0.054 Uiso 1 1 calc R U . . .
C52 C 0.2209(2) 0.5060(2) 0.10786(13) 0.0415(8) Uani 1 1 d . . . . .
F1 F 0.0740(3) 0.2755(4) 0.0162(2) 0.173(3) Uani 1 1 d . . . . .
F2 F 0.13904(17) 0.1764(3) 0.07450(13) 0.0951(11) Uani 1 1 d . . . . .
F3 F 0.0689(2) 0.2751(2) 0.10819(16) 0.0993(11) Uani 1 1 d . . . . .
F4 F -0.02978(18) 0.2321(2) 0.04307(19) 0.1103(13) Uani 1 1 d . . . . .
F5 F 0.0392(2) 0.1344(3) 0.01048(13) 0.1101(13) Uani 1 1 d . . . . .
F6 F 0.03673(17) 0.13592(19) 0.10042(11) 0.0722(7) Uani 1 1 d . . . . .
F7 F 0.50470(13) 0.77220(15) 0.19197(10) 0.0521(5) Uani 1 1 d . . . . .
F8 F 0.46528(12) 0.79128(15) 0.27276(9) 0.0488(5) Uani 1 1 d . . . . .
F9 F 0.4974(2) 0.65844(17) 0.24742(12) 0.0797(9) Uani 1 1 d . . . . .
F10 F 0.41818(17) 0.6722(2) 0.16428(12) 0.0801(9) Uani 1 1 d . . . . .
F11 F 0.38737(16) 0.8060(2) 0.19039(11) 0.0832(10) Uani 1 1 d . . . . .
F12 F 0.37844(18) 0.6896(2) 0.24571(14) 0.0907(11) Uani 1 1 d . . . . .
Fe1 Fe 0.22171(2) 0.39412(3) 0.31734(2) 0.02514(11) Uani 1 1 d . . . . .
N1 N 0.25869(13) 0.33099(16) 0.26408(9) 0.0259(5) Uani 1 1 d . . . . .
N2 N 0.31896(12) 0.44959(16) 0.32449(9) 0.0251(5) Uani 1 1 d . . . . .
N3 N 0.13838(13) 0.31462(19) 0.29067(10) 0.0332(6) Uani 1 1 d . . . . .
N4 N 0.18450(13) 0.45822(18) 0.37015(10) 0.0310(5) Uani 1 1 d . . . . .
N5 N 0.25158(13) 0.31803(17) 0.38300(10) 0.0278(5) Uani 1 1 d . . . . .
N6 N 0.17791(13) 0.49349(18) 0.27083(10) 0.0311(5) Uani 1 1 d . . . . .
P1 P 0.05469(7) 0.20678(8) 0.05753(5) 0.0595(3) Uani 1 1 d . . . . .
P2 P 0.44079(5) 0.73146(6) 0.21868(3) 0.03541(19) Uani 1 1 d . . . . .
C44 C 0.35565(16) 0.2298(2) 0.36812(13) 0.0319(6) Uani 1 1 d . . . . .
H44 H 0.384283 0.281566 0.368775 0.038 Uiso 1 1 calc R U . . .
C43 C 0.38412(19) 0.1496(2) 0.35666(15) 0.0383(7) Uani 1 1 d . . . . .
H43 H 0.432868 0.147051 0.350235 0.046 Uiso 1 1 calc R U . . .
C46 C 0.3771(3) -0.0026(3) 0.2726(2) 0.0690(14) Uani 1 1 d . . . . .
H46A H 0.394872 -0.057282 0.258997 0.103 Uiso 1 1 calc R U . . .
H46B H 0.410346 0.045489 0.267978 0.103 Uiso 1 1 calc R U . . .
H46C H 0.327488 0.010223 0.251186 0.103 Uiso 1 1 calc R U . . .
C45 C 0.3748(3) -0.0124(2) 0.33530(19) 0.0546(10) Uani 1 1 d . . . . .
C47 C 0.3270(4) -0.0925(3) 0.3410(2) 0.0747(15) Uani 1 1 d . . . . .
H47A H 0.350341 -0.145342 0.329837 0.112 Uiso 1 1 calc R U . . .
H47B H 0.278209 -0.085092 0.316868 0.112 Uiso 1 1 calc R U . . .
H47C H 0.321936 -0.098256 0.380068 0.112 Uiso 1 1 calc R U . . .
C48 C 0.4511(4) -0.0286(3) 0.3691(3) 0.097(2) Uani 1 1 d . . . . .
H48A H 0.468057 -0.086559 0.359967 0.145 Uiso 1 1 calc R U . . .
H48B H 0.450175 -0.026144 0.409124 0.145 Uiso 1 1 calc R U . . .
H48C H 0.484628 0.016442 0.360325 0.145 Uiso 1 1 calc R U . . .
C55 C 0.2415(3) 0.5069(3) 0.05038(17) 0.0654(14) Uani 1 1 d . . . . .
C57 C 0.2249(3) 0.5972(4) 0.02382(18) 0.0784(17) Uani 1 1 d . . . . .
H57A H 0.236622 0.597388 -0.013552 0.118 Uiso 1 1 calc R U . . .
H57B H 0.254811 0.641474 0.047261 0.118 Uiso 1 1 calc R U . . .
H57C H 0.172563 0.610744 0.020700 0.118 Uiso 1 1 calc R U . . .
C58 C 0.1952(5) 0.4430(4) 0.0102(2) 0.126(3) Uani 1 1 d . . . . .
H58A H 0.201372 0.455056 -0.028068 0.189 Uiso 1 1 calc R U . . .
H58B H 0.143233 0.449784 0.012026 0.189 Uiso 1 1 calc R U . . .
H58C H 0.211081 0.382885 0.020517 0.189 Uiso 1 1 calc R U . . .
C56 C 0.3233(5) 0.4905(5) 0.0579(3) 0.119(3) Uani 1 1 d . . . . .
H56A H 0.334359 0.430155 0.070815 0.178 Uiso 1 1 calc R U . . .
H56B H 0.350132 0.531445 0.085770 0.178 Uiso 1 1 calc R U . . .
H56C H 0.338415 0.499174 0.022132 0.178 Uiso 1 1 calc R U . . .
C60A C 0.9312(5) 0.4136(6) 0.1113(4) 0.075(3) Uani 0.6 1 d . U P B 1
H60A H 0.977479 0.379420 0.120482 0.090 Uiso 0.6 1 calc R U P B 1
H60B H 0.918406 0.421637 0.070174 0.090 Uiso 0.6 1 calc R U P B 1
Cl3 Cl 0.94429(17) 0.51494(19) 0.14363(11) 0.0872(8) Uani 0.6 1 d . . P B 1
Cl4 Cl 0.8610(2) 0.3562(2) 0.13319(12) 0.0949(10) Uani 0.6 1 d . . P B 1
C60B C 0.8859(13) 0.3367(15) 0.1178(18) 0.080(9) Uani 0.2 1 d . U P C 2
H60C H 0.926189 0.322813 0.098192 0.096 Uiso 0.2 1 calc R U P C 2
H60D H 0.867045 0.395108 0.104056 0.096 Uiso 0.2 1 calc R U P C 2
Cl3B Cl 0.8143(3) 0.2620(4) 0.0912(3) 0.0759(18) Uani 0.2 1 d . . P C 2
Cl4B Cl 0.9197(5) 0.3487(5) 0.1739(3) 0.095(2) Uani 0.2 1 d . . P C 2
C60C C 1.0076(12) 0.5916(15) 0.0740(11) 0.065(6) Uani 0.2 1 d . . P D 3
H60E H 0.989355 0.648021 0.056282 0.078 Uiso 0.2 1 calc R U P D 3
H60F H 1.061272 0.597112 0.088858 0.078 Uiso 0.2 1 calc R U P D 3
Cl3C Cl 0.9908(5) 0.5090(7) 0.0256(4) 0.103(3) Uani 0.2 1 d . . P D 3
Cl4C Cl 0.9619(4) 0.5667(6) 0.1289(3) 0.0717(18) Uani 0.2 1 d . . P D 3
C59 C 0.4648(3) 0.1407(5) 0.1161(2) 0.090(2) Uani 1 1 d . . . . .
H59A H 0.505242 0.116483 0.099747 0.108 Uiso 1 1 calc R U . . .
H59B H 0.485144 0.153301 0.156069 0.108 Uiso 1 1 calc R U . . .
Cl1 Cl 0.39913(8) 0.06467(9) 0.11188(6) 0.0825(4) Uani 1 1 d . . . . .
Cl2 Cl 0.43409(8) 0.24210(11) 0.08098(6) 0.0817(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'
N N 0.0061 0.0033 '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'
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'
Cl Cl 0.1484 0.1585 '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
N2 C2 C3 112.6(2) .
N2 C2 C1 125.6(3) .
C3 C2 C1 121.8(2) .
N1 C3 C4 120.6(3) .
N1 C3 C2 111.0(2) .
C4 C3 C2 128.3(3) .
C3 C4 C5 118.3(3) .
C6 C5 C4 120.7(3) .
C7 C6 C5 118.3(3) .
N1 C7 C6 120.7(3) .
N1 C7 C8 111.1(3) .
C6 C7 C8 128.0(3) .
N3 C8 C7 113.3(3) .
N3 C8 C9 125.5(3) .
C7 C8 C9 121.2(3) .
C11 C10 C15 119.4(3) .
C11 C10 N2 122.1(3) .
C15 C10 N2 118.2(3) .
C10 C11 C12 119.8(3) .
C13 C12 C11 122.0(3) .
C12 C13 C14 116.7(3) .
C12 C13 C16 123.1(3) .
C14 C13 C16 120.2(3) .
C15 C14 C13 122.0(3) .
C10 C15 C14 120.2(3) .
C18 C16 C17 108.1(3) .
C18 C16 C13 110.7(3) .
C17 C16 C13 112.0(3) .
C18 C16 C19 109.2(3) .
C17 C16 C19 109.1(3) .
C13 C16 C19 107.8(3) .
C21 C20 C25 118.7(3) .
C21 C20 N3 119.1(3) .
C25 C20 N3 122.2(3) .
C20 C21 C22 120.7(4) .
C23 C22 C21 122.0(4) .
C24 C23 C22 116.2(3) .
C24 C23 C26A 118.8(8) .
C22 C23 C26A 124.9(8) .
C24 C23 C26B 129.7(14) .
C22 C23 C26B 114.1(14) .
C23 C24 C25 122.2(4) .
C20 C25 C24 120.1(4) .
C23 C26A C28A 111.5(16) .
C23 C26A C29A 108.2(13) .
C28A C26A C29A 111.0(13) .
C23 C26A C27A 115.3(9) .
C28A C26A C27A 105.5(15) .
C29A C26A C27A 105.2(15) .
C27B C26B C29B 120(4) .
C27B C26B C28B 108(3) .
C29B C26B C28B 107(3) .
C27B C26B C23 103(3) .
C29B C26B C23 106(2) .
C28B C26B C23 113(3) .
N5 C31 C32 112.8(3) .
N5 C31 C30 125.9(3) .
C32 C31 C30 121.3(3) .
N4 C32 C33 120.4(3) .
N4 C32 C31 111.3(3) .
C33 C32 C31 128.2(3) .
C34 C33 C32 118.5(3) .
C33 C34 C35 121.0(3) .
C36 C35 C34 118.0(4) .
N4 C36 C35 120.6(3) .
N4 C36 C37 111.2(3) .
C35 C36 C37 128.3(3) .
N6 C37 C36 113.2(3) .
N6 C37 C38 125.3(3) .
C36 C37 C38 121.5(3) .
C44 C39 C40 119.3(3) .
C44 C39 N5 119.8(3) .
C40 C39 N5 120.4(3) .
C41 C40 C39 120.3(3) .
C40 C41 C42 121.6(3) .
C41 C42 C43 117.2(3) .
C41 C42 C45 123.4(3) .
C43 C42 C45 119.3(3) .
C51 C50 C49 119.5(3) .
C49 C54 C53 119.8(3) .
C50 C51 C52 121.6(3) .
C54 C49 C50 119.8(3) .
C54 C49 N6 119.6(3) .
C50 C49 N6 120.2(3) .
C54 C53 C52 121.5(3) .
C53 C52 C51 117.8(3) .
C53 C52 C55 122.1(3) .
C51 C52 C55 120.2(3) .
N1 Fe1 N4 179.44(11) .
N1 Fe1 N5 100.45(10) .
N4 Fe1 N5 80.10(10) .
N1 Fe1 N6 99.45(10) .
N4 Fe1 N6 80.01(11) .
N5 Fe1 N6 160.10(10) .
N1 Fe1 N3 80.07(10) .
N4 Fe1 N3 100.06(11) .
N5 Fe1 N3 88.64(10) .
N6 Fe1 N3 94.64(11) .
N1 Fe1 N2 79.68(10) .
N4 Fe1 N2 100.19(11) .
N5 Fe1 N2 94.71(10) .
N6 Fe1 N2 88.99(10) .
N3 Fe1 N2 159.75(10) .
C7 N1 C3 121.4(2) .
C7 N1 Fe1 119.18(19) .
C3 N1 Fe1 119.41(19) .
C2 N2 C10 122.9(2) .
C2 N2 Fe1 116.62(19) .
C10 N2 Fe1 120.48(17) .
C8 N3 C20 121.1(3) .
C8 N3 Fe1 115.8(2) .
C20 N3 Fe1 123.1(2) .
C32 N4 C36 121.5(3) .
C32 N4 Fe1 119.2(2) .
C36 N4 Fe1 119.3(2) .
C31 N5 C39 121.8(3) .
C31 N5 Fe1 116.6(2) .
C39 N5 Fe1 121.31(17) .
C37 N6 C49 122.3(3) .
C37 N6 Fe1 116.4(2) .
C49 N6 Fe1 120.9(2) .
F1 P1 F5 91.9(3) .
F1 P1 F4 92.3(3) .
F5 P1 F4 89.1(2) .
F1 P1 F6 178.8(2) .
F5 P1 F6 88.36(19) .
F4 P1 F6 88.9(2) .
F1 P1 F3 92.2(3) .
F5 P1 F3 176.0(2) .
F4 P1 F3 90.7(2) .
F6 P1 F3 87.59(18) .
F1 P1 F2 91.2(3) .
F5 P1 F2 90.4(2) .
F4 P1 F2 176.5(2) .
F6 P1 F2 87.64(19) .
F3 P1 F2 89.5(2) .
F11 P2 F12 91.5(2) .
F11 P2 F10 90.60(18) .
F12 P2 F10 91.64(15) .
F11 P2 F9 177.8(2) .
F12 P2 F9 90.4(2) .
F10 P2 F9 90.40(18) .
F11 P2 F8 89.78(15) .
F12 P2 F8 89.67(14) .
F10 P2 F8 178.62(14) .
F9 P2 F8 89.18(15) .
F11 P2 F7 89.62(16) .
F12 P2 F7 178.89(19) .
F10 P2 F7 88.34(14) .
F9 P2 F7 88.49(16) .
F8 P2 F7 90.34(12) .
C43 C44 C39 119.6(3) .
C44 C43 C42 122.0(3) .
C48 C45 C42 110.3(4) .
C48 C45 C47 108.4(4) .
C42 C45 C47 112.5(4) .
C48 C45 C46 110.1(5) .
C42 C45 C46 108.0(3) .
C47 C45 C46 107.6(4) .
C56 C55 C58 113.2(6) .
C56 C55 C57 108.1(4) .
C58 C55 C57 105.5(5) .
C56 C55 C52 108.7(4) .
C58 C55 C52 111.9(3) .
C57 C55 C52 109.3(4) .
Cl3 C60A Cl4 110.7(5) .
Cl4B C60B Cl3B 127(2) .
Cl3C C60C Cl4C 108.4(13) .
Cl3C Cl3C C60C 136.2(13) 3_765
Cl1 C59 Cl2 114.3(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.484(4) .
C2 N2 1.299(3) .
C2 C3 1.469(4) .
C3 N1 1.348(4) .
C3 C4 1.385(4) .
C4 C5 1.390(5) .
C5 C6 1.386(5) .
C6 C7 1.386(4) .
C7 N1 1.343(4) .
C7 C8 1.462(4) .
C8 N3 1.298(4) .
C8 C9 1.501(5) .
C10 C11 1.376(4) .
C10 C15 1.380(4) .
C10 N2 1.437(3) .
C11 C12 1.393(4) .
C12 C13 1.387(4) .
C13 C14 1.389(4) .
C13 C16 1.530(4) .
C14 C15 1.384(4) .
C16 C18 1.526(5) .
C16 C17 1.529(5) .
C16 C19 1.535(5) .
C20 C21 1.350(5) .
C20 C25 1.363(5) .
C20 N3 1.438(4) .
C21 C22 1.385(6) .
C22 C23 1.373(6) .
C23 C24 1.365(7) .
C23 C26A 1.48(2) .
C23 C26B 1.68(4) .
C24 C25 1.389(6) .
C26A C28A 1.51(2) .
C26A C29A 1.517(18) .
C26A C27A 1.55(2) .
C26B C27B 1.43(5) .
C26B C29B 1.47(5) .
C26B C28B 1.54(3) .
C30 C31 1.486(5) .
C31 N5 1.300(4) .
C31 C32 1.468(5) .
C32 N4 1.345(4) .
C32 C33 1.390(4) .
C33 C34 1.378(6) .
C34 C35 1.392(6) .
C35 C36 1.389(5) .
C36 N4 1.348(4) .
C36 C37 1.461(4) .
C37 N6 1.300(4) .
C37 C38 1.497(5) .
C39 C44 1.386(4) .
C39 C40 1.387(4) .
C39 N5 1.436(4) .
C40 C41 1.382(5) .
C41 C42 1.386(5) .
C42 C43 1.396(5) .
C42 C45 1.527(5) .
C50 C51 1.379(4) .
C50 C49 1.388(4) .
C54 C49 1.377(4) .
C54 C53 1.382(4) .
C51 C52 1.385(5) .
C49 N6 1.436(4) .
C53 C52 1.385(5) .
C52 C55 1.527(4) .
F1 P1 1.546(4) .
F2 P1 1.603(3) .
F3 P1 1.597(3) .
F4 P1 1.582(4) .
F5 P1 1.576(3) .
F6 P1 1.587(3) .
F7 P2 1.592(2) .
F8 P2 1.592(2) .
F9 P2 1.591(3) .
F10 P2 1.589(2) .
F11 P2 1.572(3) .
F12 P2 1.580(3) .
Fe1 N1 1.858(2) .
Fe1 N4 1.860(2) .
Fe1 N5 1.963(3) .
Fe1 N6 1.966(3) .
Fe1 N3 1.967(3) .
Fe1 N2 1.968(2) .
C44 C43 1.384(4) .
C46 C45 1.545(6) .
C45 C48 1.505(8) .
C45 C47 1.532(6) .
C55 C56 1.511(9) .
C55 C58 1.518(7) .
C55 C57 1.527(7) .
C60A Cl3 1.729(9) .
C60A Cl4 1.743(11) .
C60B Cl4B 1.40(4) .
C60B Cl3B 1.77(2) .
C60C Cl3C 1.71(3) .
C60C Cl4C 1.77(2) .
Cl3C Cl3C 1.390(17) 3_765
C59 Cl1 1.670(7) .
C59 Cl2 1.803(6) .
