#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:55:17 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/15/7041504.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_7041504
loop_
_publ_author_name
'Deville, Claire'
'McKee, Vickie'
'McKenzie, Christine J.'
_publ_section_title
;
 Copper-promoted methylene C-H oxidation to a ketone derivative by O2.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              709
_journal_page_last               719
_journal_paper_doi               10.1039/c6dt03349k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C72 H63 Fe3 N18 O6, 4(PF6), 2(C2 H6 O), 3(H2 O)'
_chemical_formula_sum            'C76 H81 F24 Fe3 N18 O11 P4'
_chemical_formula_weight         2170.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-11-25 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                91.302(3)
_cell_angle_beta                 113.159(3)
_cell_angle_gamma                111.623(3)
_cell_formula_units_Z            1
_cell_length_a                   13.0092(7)
_cell_length_b                   14.3276(7)
_cell_length_c                   15.0070(8)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.37
_cell_volume                     2344.3(2)
_computing_cell_refinement       'SAINT v.7.68a (Bruker, 2010)'
_computing_data_collection       'APEX2 v.2010.1-2 (Bruker Nonius, 2010)'
_computing_data_reduction        'SAINT v.7.68a (Bruker, 2010)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'PublCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48623
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.070
_diffrn_source                   'fine-focus sealed-tube'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008, (Sheldrick, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             1105
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0451
_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)+(0.0748P)²+2.1981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7826
_reflns_number_total             9548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03349k2.cif
_cod_data_source_block           cm1378cd_sq
_cod_depositor_comments
'Adding full bibliography for 7041497--7041504.cif.'
_cod_database_code               7041504
_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   0.827
_shelx_estimated_absorpt_t_max   0.922
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 0.85453(3) 0.65718(2) 0.39961(3) 0.02721(11) Uani 1 1 d . . . . .
Fe2 Fe 1.000000 0.500000 0.500000 0.02730(13) Uani 1 2 d S . P . .
O1 O 0.97034(16) 0.53344(12) 0.36398(13) 0.0315(4) Uani 1 1 d . . . . .
O2 O 1.05881(15) 0.64683(12) 0.56007(14) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.82413(15) 0.47087(13) 0.47372(13) 0.0294(4) Uani 1 1 d . . . . .
N1 N 0.9405(2) 0.78977(16) 0.37092(16) 0.0331(5) Uani 1 1 d . . . . .
N2 N 0.95502(19) 0.62143(15) 0.35472(16) 0.0296(4) Uani 1 1 d . . . . .
N3 N 1.0806(2) 0.50653(18) 0.20034(19) 0.0407(5) Uani 1 1 d . . . . .
H3N H 1.148725 0.515899 0.252195 0.049 Uiso 1 1 calc R U . . .
N4 N 0.77813(19) 0.71288(15) 0.46492(16) 0.0305(4) Uani 1 1 d . . . . .
N5 N 0.96816(18) 0.67973(14) 0.53354(16) 0.0287(4) Uani 1 1 d . . . . .
N6 N 1.1938(2) 0.8902(2) 0.7126(2) 0.0528(7) Uani 1 1 d . . . . .
N7 N 0.7124(2) 0.61510(16) 0.26849(16) 0.0312(5) Uani 1 1 d . . . . .
N8 N 0.77211(18) 0.51742(15) 0.40241(15) 0.0271(4) Uani 1 1 d . . . . .
N9 N 0.5145(2) 0.18772(18) 0.20397(19) 0.0430(6) Uani 0.5 1 d . . P A 1
O5 O 0.3619(4) 0.0773(3) 0.2770(3) 0.1053(12) Uani 0.5 1 d D . P B 1
H5C H 0.414(6) 0.106(11) 0.255(7) 0.158 Uiso 0.5 1 d D U P C 1
H5D H 0.293(4) 0.071(5) 0.229(3) 0.158 Uiso 0.5 1 d D U P D 1
N9' N 0.5145(2) 0.18772(18) 0.20397(19) 0.0430(6) Uani 0.5 1 d . . P A 2
H9' H 0.463884 0.164636 0.231567 0.052 Uiso 0.5 1 calc R U P A 2
O5' O 0.3619(4) 0.0773(3) 0.2770(3) 0.1053(12) Uani 0.5 1 d D . P E 2
H5C' H 0.373(5) 0.027(3) 0.258(4) 0.158 Uiso 0.5 1 d D U P F 2
H5D' H 0.293(4) 0.071(5) 0.229(3) 0.158 Uiso 0.5 1 d D U P G 2
O6 O 0.1871(5) -0.0384(4) 0.1062(5) 0.0729(16) Uani 0.5 1 d D . P . .
H6D H 0.140(7) -0.015(6) 0.108(8) 0.109 Uiso 0.5 1 d D U P . .
H6C H 0.165(8) -0.098(2) 0.106(8) 0.109 Uiso 0.5 1 d D U P . .
C1 C 0.9336(3) 0.8798(2) 0.3864(2) 0.0398(6) Uani 1 1 d . . . . .
H1 H 0.890644 0.886078 0.423176 0.048 Uiso 1 1 calc R U . . .
C2 C 0.9868(3) 0.9632(2) 0.3506(3) 0.0512(8) Uani 1 1 d . . . . .
H2 H 0.981258 1.025929 0.363662 0.061 Uiso 1 1 calc R U . . .
C3 C 1.0480(4) 0.9551(2) 0.2960(3) 0.0584(9) Uani 1 1 d . . . . .
H3 H 1.082395 1.011044 0.268950 0.070 Uiso 1 1 calc R U . . .
C4 C 1.0584(3) 0.8642(2) 0.2813(3) 0.0512(8) Uani 1 1 d . . . . .
H4 H 1.101006 0.856954 0.244572 0.061 Uiso 1 1 calc R U . . .
C5 C 1.0059(3) 0.7836(2) 0.3209(2) 0.0383(6) Uani 1 1 d . . . . .
C6 C 1.0169(2) 0.6864(2) 0.3166(2) 0.0361(6) Uani 1 1 d . . . . .
C7 C 1.1000(3) 0.6642(2) 0.2814(2) 0.0434(7) Uani 1 1 d . . . . .
H7A H 1.143252 0.725133 0.259634 0.052 Uiso 1 1 calc R U . . .
H7B H 1.162415 0.650960 0.336955 0.052 Uiso 1 1 calc R U . . .
C8 C 1.0318(3) 0.5741(2) 0.1979(2) 0.0387(6) Uani 1 1 d . . . . .
C9 C 0.9242(3) 0.5582(3) 0.1175(2) 0.0489(7) Uani 1 1 d . . . . .
H9 H 0.887278 0.605053 0.113487 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8697(3) 0.4736(3) 0.0422(3) 0.0529(8) Uani 1 1 d . . . . .
H10 H 0.794642 0.461760 -0.012957 0.064 Uiso 1 1 calc R U . . .
C11 C 0.9247(3) 0.4065(3) 0.0475(2) 0.0496(7) Uani 1 1 d . . . . .
H11 H 0.888643 0.348758 -0.004021 0.060 Uiso 1 1 calc R U . . .
C12 C 1.0310(3) 0.4246(2) 0.1275(2) 0.0453(7) Uani 1 1 d . . . . .
H12 H 1.070439 0.379586 0.132266 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6737(2) 0.7265(2) 0.4237(2) 0.0375(6) Uani 1 1 d . . . . .
H13 H 0.627509 0.707242 0.353926 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6307(3) 0.7672(2) 0.4781(2) 0.0453(7) Uani 1 1 d . . . . .
H14 H 0.557404 0.777143 0.446028 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6948(3) 0.7932(2) 0.5790(2) 0.0459(7) Uani 1 1 d . . . . .
H15 H 0.665712 0.820216 0.617783 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8026(3) 0.7796(2) 0.6236(2) 0.0373(6) Uani 1 1 d . . . . .
H16 H 0.848201 0.796915 0.693447 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8431(2) 0.74026(18) 0.56482(19) 0.0307(5) Uani 1 1 d . . . . .
C18 C 0.9525(2) 0.72007(17) 0.60311(19) 0.0300(5) Uani 1 1 d . . . . .
C19 C 1.0312(3) 0.7354(2) 0.7110(2) 0.0357(6) Uani 1 1 d . . . . .
H19A H 1.076392 0.691115 0.720625 0.043 Uiso 1 1 calc R U . . .
H19B H 0.977888 0.713323 0.745602 0.043 Uiso 1 1 calc R U . . .
C20 C 1.1226(3) 0.8452(2) 0.7574(2) 0.0404(6) Uani 1 1 d . . . . .
C21 C 1.1325(3) 0.8942(3) 0.8416(3) 0.0553(8) Uani 1 1 d . . . . .
H21 H 1.081150 0.860442 0.872183 0.066 Uiso 1 1 calc R U . . .
C22 C 1.2209(4) 0.9960(3) 0.8821(3) 0.0712(12) Uani 1 1 d . . . . .
H22 H 1.229105 1.032675 0.939810 0.085 Uiso 1 1 calc R U . . .
C23 C 1.2938(4) 1.0404(3) 0.8371(3) 0.0716(12) Uani 1 1 d . . . . .
H23 H 1.354886 1.108413 0.863696 0.086 Uiso 1 1 calc R U . . .
C24 C 1.2786(3) 0.9867(3) 0.7536(3) 0.0670(10) Uani 1 1 d . . . . .
H24 H 1.330195 1.018790 0.722792 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6859(3) 0.6712(2) 0.1991(2) 0.0395(6) Uani 1 1 d . . . . .
H25 H 0.745056 0.738311 0.208211 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5761(3) 0.6350(2) 0.1152(2) 0.0459(7) Uani 1 1 d . . . . .
H26 H 0.560251 0.676829 0.067902 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4900(3) 0.5379(2) 0.1009(2) 0.0450(7) Uani 1 1 d . . . . .
H27 H 0.413190 0.512526 0.044283 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5161(3) 0.4781(2) 0.1690(2) 0.0397(6) Uani 1 1 d . . . . .
H28 H 0.458204 0.410180 0.159423 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6280(2) 0.51759(19) 0.25231(19) 0.0320(5) Uani 1 1 d . . . . .
C30 C 0.6677(2) 0.46092(18) 0.32829(19) 0.0300(5) Uani 1 1 d . . . . .
C31 C 0.6003(3) 0.34753(19) 0.3184(2) 0.0374(6) Uani 1 1 d . . . . .
H31A H 0.514488 0.332262 0.305525 0.045 Uiso 1 1 calc R U . . .
H31B H 0.638824 0.327453 0.381641 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6001(2) 0.28416(19) 0.2363(2) 0.0344(6) Uani 1 1 d . . . . .
C33 C 0.6811(3) 0.3194(2) 0.1951(2) 0.0422(7) Uani 1 1 d . . . . .
H33 H 0.743941 0.386874 0.219284 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6707(3) 0.2560(2) 0.1178(2) 0.0480(7) Uani 1 1 d . . . . .
H34 H 0.725921 0.279982 0.088373 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5799(3) 0.1582(2) 0.0841(2) 0.0502(8) Uani 1 1 d . . . . .
H35 H 0.569836 0.114261 0.030119 0.060 Uiso 1 1 calc R U . . .
C36 C 0.5051(3) 0.1261(2) 0.1300(2) 0.0518(8) Uani 1 1 d . . . . .
H36 H 0.444190 0.057780 0.109041 0.062 Uiso 1 1 calc R U . A 1
P1 P -0.16357(8) -0.23576(6) -0.04259(7) 0.0509(2) Uani 1 1 d D . . . .
F1 F -0.2256(2) -0.35732(17) -0.0649(2) 0.0852(8) Uani 1 1 d D . . . .
F2 F -0.0986(3) -0.11651(18) -0.0170(3) 0.1159(12) Uani 1 1 d D . . . .
F3 F -0.1493(4) -0.2397(3) -0.1403(2) 0.1336(13) Uani 1 1 d D . . . .
F4 F -0.0334(2) -0.24292(18) 0.0093(2) 0.0891(8) Uani 1 1 d D . . . .
F5 F -0.1673(4) -0.2374(3) 0.0604(3) 0.1388(14) Uani 1 1 d D . . . .
F6 F -0.2901(2) -0.2305(2) -0.0911(3) 0.1211(13) Uani 1 1 d D . . . .
P2 P 0.37493(8) -0.21364(7) 0.19685(7) 0.0522(2) Uani 1 1 d D U . . .
F7 F 0.5099(2) -0.2076(2) 0.24441(19) 0.0822(7) Uani 1 1 d D U . . .
F8 F 0.2389(2) -0.2208(2) 0.1503(2) 0.0903(8) Uani 1 1 d D U . . .
F9 F 0.3666(8) -0.2387(8) 0.0947(4) 0.129(3) Uani 0.6 1 d D U P H 1
F10 F 0.3066(6) -0.3297(4) 0.1927(6) 0.116(2) Uani 0.6 1 d D U P H 1
F11 F 0.3826(6) -0.1938(8) 0.3058(4) 0.139(3) Uani 0.6 1 d D U P H 1
F12 F 0.4328(6) -0.0967(4) 0.2005(9) 0.143(3) Uani 0.6 1 d D U P H 1
F9' F 0.4059(9) -0.1315(8) 0.1323(7) 0.089(3) Uani 0.4 1 d D U P H 2
F10' F 0.3469(9) -0.2963(7) 0.1094(7) 0.095(3) Uani 0.4 1 d D U P H 2
F11' F 0.3467(7) -0.2985(7) 0.2572(7) 0.086(2) Uani 0.4 1 d D U P H 2
F12' F 0.4041(11) -0.1298(7) 0.2776(6) 0.110(3) Uani 0.4 1 d D U P H 2
O4 O 1.23233(19) 0.49562(18) 0.37574(17) 0.0475(5) Uani 1 1 d . . . . .
H4A H 1.213(4) 0.509(3) 0.418(3) 0.071 Uiso 1 1 d . U . . .
C37 C 1.3564(3) 0.5079(3) 0.4179(2) 0.0465(7) Uani 1 1 d . . . . .
H37A H 1.367387 0.459585 0.463207 0.056 Uiso 1 1 calc R U . . .
H37B H 1.410955 0.578492 0.456178 0.056 Uiso 1 1 calc R U . . .
C38 C 1.3880(3) 0.4872(3) 0.3358(3) 0.0541(8) Uani 1 1 d . . . . .
H38A H 1.473120 0.494436 0.363659 0.081 Uiso 1 1 calc R U . . .
H38B H 1.378453 0.536225 0.292087 0.081 Uiso 1 1 calc R U . . .
H38C H 1.333199 0.417432 0.298023 0.081 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N2 Fe1 N5 91.23(9) . .
N2 Fe1 N8 89.65(8) . .
N5 Fe1 N8 90.24(9) . .
N2 Fe1 N1 80.50(9) . .
N5 Fe1 N1 97.40(9) . .
N8 Fe1 N1 167.62(9) . .
N2 Fe1 N4 169.64(9) . .
N5 Fe1 N4 80.58(9) . .
N8 Fe1 N4 96.66(8) . .
N1 Fe1 N4 94.20(9) . .
N2 Fe1 N7 95.36(9) . .
N5 Fe1 N7 168.64(9) . .
N8 Fe1 N7 80.58(9) . .
N1 Fe1 N7 92.81(9) . .
N4 Fe1 N7 93.77(9) . .
O2 Fe2 O2 180.0 2_766 .
O2 Fe2 O1 88.24(7) 2_766 .
O2 Fe2 O1 91.76(7) . .
O2 Fe2 O1 91.76(7) 2_766 2_766
O2 Fe2 O1 88.24(7) . 2_766
O1 Fe2 O1 180.00(12) . 2_766
O2 Fe2 O3 88.09(7) 2_766 .
O2 Fe2 O3 91.91(7) . .
O1 Fe2 O3 91.10(7) . .
O1 Fe2 O3 88.90(7) 2_766 .
O2 Fe2 O3 91.91(7) 2_766 2_766
O2 Fe2 O3 88.09(7) . 2_766
O1 Fe2 O3 88.90(7) . 2_766
O1 Fe2 O3 91.10(7) 2_766 2_766
O3 Fe2 O3 180.00(11) . 2_766
N2 O1 Fe2 112.77(14) . .
N5 O2 Fe2 113.08(13) . .
N8 O3 Fe2 112.97(13) . .
C1 N1 C5 117.8(2) . .
C1 N1 Fe1 128.8(2) . .
C5 N1 Fe1 113.09(17) . .
C6 N2 O1 117.5(2) . .
C6 N2 Fe1 118.72(17) . .
O1 N2 Fe1 123.75(15) . .
C8 N3 C12 123.4(3) . .
C13 N4 C17 118.0(2) . .
C13 N4 Fe1 128.68(19) . .
C17 N4 Fe1 113.32(17) . .
C18 N5 O2 118.2(2) . .
C18 N5 Fe1 119.41(18) . .
O2 N5 Fe1 122.10(15) . .
C20 N6 C24 118.0(3) . .
C25 N7 C29 117.8(2) . .
C25 N7 Fe1 128.89(19) . .
C29 N7 Fe1 113.18(17) . .
C30 N8 O3 118.0(2) . .
C30 N8 Fe1 119.27(18) . .
O3 N8 Fe1 122.30(15) . .
C36 N9 C32 120.7(3) . .
C36 N9' C32 120.7(3) . .
N1 C1 C2 122.2(3) . .
C3 C2 C1 119.7(3) . .
C2 C3 C4 118.8(3) . .
C3 C4 C5 119.2(3) . .
N1 C5 C4 122.1(3) . .
N1 C5 C6 113.1(2) . .
C4 C5 C6 124.8(3) . .
N2 C6 C5 113.3(2) . .
N2 C6 C7 121.7(2) . .
C5 C6 C7 124.8(2) . .
C8 C7 C6 112.3(2) . .
N3 C8 C9 118.0(3) . .
N3 C8 C7 117.7(3) . .
C9 C8 C7 124.2(3) . .
C8 C9 C10 119.9(3) . .
C11 C10 C9 119.8(3) . .
C12 C11 C10 118.8(3) . .
N3 C12 C11 119.9(3) . .
N4 C13 C14 122.9(3) . .
C15 C14 C13 119.3(3) . .
C14 C15 C16 119.1(3) . .
C15 C16 C17 119.1(3) . .
N4 C17 C16 121.6(2) . .
N4 C17 C18 114.2(2) . .
C16 C17 C18 124.2(2) . .
N5 C18 C17 112.5(2) . .
N5 C18 C19 124.1(2) . .
C17 C18 C19 123.2(2) . .
C18 C19 C20 113.5(2) . .
N6 C20 C21 122.4(3) . .
N6 C20 C19 116.4(3) . .
C21 C20 C19 121.2(3) . .
C20 C21 C22 118.4(4) . .
C23 C22 C21 118.8(4) . .
C22 C23 C24 119.4(3) . .
N6 C24 C23 123.0(4) . .
N7 C25 C26 122.6(3) . .
C27 C26 C25 119.4(3) . .
C28 C27 C26 119.2(3) . .
C27 C28 C29 119.4(3) . .
N7 C29 C28 121.6(3) . .
N7 C29 C30 113.8(2) . .
C28 C29 C30 124.6(2) . .
N8 C30 C29 112.6(2) . .
N8 C30 C31 123.8(2) . .
C29 C30 C31 123.4(2) . .
C30 C31 C32 113.1(2) . .
N9' C32 C33 119.7(3) . .
N9 C32 C33 119.7(3) . .
N9' C32 C31 116.1(2) . .
N9 C32 C31 116.1(2) . .
C33 C32 C31 124.2(2) . .
C32 C33 C34 119.7(3) . .
C35 C34 C33 119.5(3) . .
C36 C35 C34 118.3(3) . .
N9' C36 C35 122.0(3) . .
N9 C36 C35 122.0(3) . .
F6 P1 F3 94.2(2) . .
F6 P1 F2 90.26(16) . .
F3 P1 F2 92.0(2) . .
F6 P1 F5 91.8(2) . .
F3 P1 F5 173.5(2) . .
F2 P1 F5 90.4(2) . .
F6 P1 F1 91.61(14) . .
F3 P1 F1 89.05(19) . .
F2 P1 F1 177.79(17) . .
F5 P1 F1 88.4(2) . .
F6 P1 F4 178.68(19) . .
F3 P1 F4 86.8(2) . .
F2 P1 F4 90.51(15) . .
F5 P1 F4 87.2(2) . .
F1 P1 F4 87.59(13) . .
F9 P2 F12 92.1(5) . .
F12' P2 F11' 92.9(5) . .
F9 P2 F10 89.8(5) . .
F12 P2 F10 174.9(4) . .
F12' P2 F10' 176.8(6) . .
F11' P2 F10' 90.2(5) . .
F12' P2 F9' 90.1(5) . .
F11' P2 F9' 176.6(5) . .
F10' P2 F9' 86.7(5) . .
F12' P2 F7 92.9(4) . .
F9 P2 F7 89.5(4) . .
F12 P2 F7 87.1(3) . .
F11' P2 F7 85.6(3) . .
F10 P2 F7 97.6(3) . .
F10' P2 F7 87.0(4) . .
F9' P2 F7 92.7(4) . .
F12' P2 F8 87.0(5) . .
F9 P2 F8 91.1(4) . .
F12 P2 F8 93.5(3) . .
F11' P2 F8 93.6(3) . .
F10 P2 F8 81.8(3) . .
F10' P2 F8 93.2(4) . .
F9' P2 F8 88.2(4) . .
F7 P2 F8 179.11(15) . .
F9 P2 F11 176.7(6) . .
F12 P2 F11 91.1(5) . .
F10 P2 F11 87.1(4) . .
F7 P2 F11 89.7(3) . .
F8 P2 F11 89.7(3) . .
O4 C37 C38 108.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.896(2) .
Fe1 N5 1.900(2) .
Fe1 N8 1.902(2) .
Fe1 N1 1.974(2) .
Fe1 N4 1.975(2) .
Fe1 N7 1.979(2) .
Fe2 O2 2.0022(16) 2_766
Fe2 O2 2.0022(16) .
Fe2 O1 2.0264(18) .
Fe2 O1 2.0265(18) 2_766
Fe2 O3 2.0355(16) .
Fe2 O3 2.0355(16) 2_766
O1 N2 1.349(3) .
O2 N5 1.349(3) .
O3 N8 1.358(3) .
N1 C1 1.346(3) .
N1 C5 1.361(4) .
N2 C6 1.295(3) .
N3 C8 1.334(4) .
N3 C12 1.348(4) .
N4 C13 1.344(3) .
N4 C17 1.359(3) .
N5 C18 1.300(3) .
N6 C20 1.339(4) .
N6 C24 1.345(4) .
N7 C25 1.344(4) .
N7 C29 1.364(3) .
N8 C30 1.303(3) .
N9 C36 1.340(4) .
N9 C32 1.340(3) .
N9' C36 1.340(4) .
N9' C32 1.340(3) .
C1 C2 1.381(4) .
C2 C3 1.376(5) .
C3 C4 1.380(4) .
C4 C5 1.386(4) .
C5 C6 1.453(4) .
C6 C7 1.497(4) .
C7 C8 1.494(4) .
C8 C9 1.375(4) .
C9 C10 1.387(5) .
C10 C11 1.380(5) .
C11 C12 1.355(5) .
C13 C14 1.378(4) .
C14 C15 1.371(5) .
C15 C16 1.387(4) .
C16 C17 1.391(4) .
C17 C18 1.453(4) .
C18 C19 1.494(4) .
C19 C20 1.515(4) .
C20 C21 1.368(4) .
C21 C22 1.412(5) .
C22 C23 1.356(6) .
C23 C24 1.361(6) .
C25 C26 1.380(4) .
C26 C27 1.372(5) .
C27 C28 1.371(4) .
C28 C29 1.390(4) .
C29 C30 1.454(4) .
C30 C31 1.506(3) .
C31 C32 1.512(4) .
C32 C33 1.372(4) .
C33 C34 1.388(4) .
C34 C35 1.376(4) .
C35 C36 1.359(5) .
P1 F6 1.548(3) .
P1 F3 1.551(3) .
P1 F2 1.559(2) .
P1 F5 1.565(3) .
P1 F1 1.588(2) .
P1 F4 1.606(3) .
P2 F12' 1.514(7) .
P2 F9 1.519(6) .
P2 F12 1.553(5) .
P2 F11' 1.554(6) .
P2 F10 1.557(5) .
P2 F10' 1.579(7) .
P2 F9' 1.579(7) .
P2 F7 1.581(2) .
P2 F8 1.587(2) .
P2 F11 1.610(5) .
O4 C37 1.421(3) .
C37 C38 1.499(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N O4 0.88 1.84 2.647(3) 152.1 .
N9' H9' O5' 0.88 1.82 2.669(5) 160.8 .
O5 H5C N9 0.85(2) 1.83(4) 2.669(5) 168(14) .
O5 H5D O6 0.871(14) 2.01(5) 2.633(8) 128(5) .
O5' H5C' F12' 0.853(19) 2.42(3) 3.210(9) 154(5) .
O6 H6D F2 0.81(2) 2.45(8) 2.975(7) 123(8) 2
O6 H6C F4 0.80(2) 2.46(8) 3.042(5) 131(9) .
O6 H6C F8 0.80(2) 2.29(6) 2.957(6) 142(9) .
O4 H4A O3 0.81(4) 1.91(4) 2.718(3) 173(4) 2_766
