#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:17:11 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348231.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_4348231
loop_
_publ_author_name
'Sekine, Yoshihiro'
'Nihei, Masayuki'
'Kumai, Reiji'
'Nakao, Hironori'
'Murakami, Youichi'
'Oshio, Hiroki'
_publ_section_title
;
 Investigation of the light-induced electron-transfer-coupled spin
 transition in a cyanide-bridged [Co2Fe2] complex by X-ray diffraction and
 absorption measurements
;
_journal_issue                   7
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              540
_journal_paper_doi               10.1039/C4QI00074A
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C110 H148 B2 Co2 F12 Fe2 N26 O2 P2'
_chemical_formula_weight         2407.66
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.159(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.56(3)
_cell_length_b                   19.67(2)
_cell_length_c                   29.88(4)
_cell_measurement_temperature    24(2)
_cell_volume                     13171(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      24(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2384
_diffrn_reflns_av_sigmaI/netI    0.3973
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24967
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         9672
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.2931
_refine_ls_R_factor_gt           0.1295
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.3882
_reflns_number_gt                3944
_reflns_number_total             9672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00074a2.cif
_cod_data_source_block           a_photo
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        13170(28)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4348231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.53507(9) 0.35881(8) 0.95197(5) 0.0416(6) Uani 1 1 d . . .
Fe1 Fe 0.34933(9) 0.41788(8) 0.98348(5) 0.0447(6) Uani 1 1 d . . .
P2 P 0.5000 0.0000 0.0000 0.0540(16) Uani 1 2 d SU . .
P1 P 0.5000 0.2639(4) 0.7500 0.147(5) Uani 1 2 d SDU . .
F4 F 0.4805(4) 0.0756(4) 0.0065(3) 0.063(3) Uani 0.855(15) 1 d P A 8
F6 F 0.5219(7) -0.0084(5) 0.0581(3) 0.084(4) Uani 0.855(15) 1 d P A 8
F5 F 0.5635(6) 0.0325(6) 0.0067(5) 0.093(4) Uani 0.855(15) 1 d PU A 8
F5D F 0.576(4) 0.011(4) 0.042(3) 0.07(3) Uani 0.145(15) 1 d PU . 7
F6D F 0.485(2) -0.032(2) 0.0459(13) 0.017(11) Uani 0.145(15) 1 d PU A 7
F4D F 0.430(3) 0.019(3) -0.0311(18) 0.06(2) Uani 0.145(15) 1 d PU . 7
F1 F 0.5090(11) 0.3027(13) 0.7990(6) 0.044(7) Uani 0.32(2) 1 d PDU . 4
F2 F 0.4555(16) 0.1991(14) 0.7233(13) 0.109(14) Uani 0.32(2) 1 d PDU . 4
F3 F 0.5068(15) 0.2359(17) 0.6993(8) 0.092(12) Uani 0.32(2) 1 d PDU . 4
F2D F 0.4852(9) 0.3333(10) 0.7147(7) 0.129(7) Uani 0.68(2) 1 d PDU . 5
F1D F 0.4273(6) 0.2631(8) 0.7377(5) 0.112(7) Uani 0.68(2) 1 d PDU . 5
F3D F 0.4861(16) 0.1969(14) 0.7110(11) 0.232(15) Uani 0.68(2) 1 d PDU . 5
B1 B 0.2219(9) 0.3730(8) 0.9113(5) 0.061(5) Uani 1 1 d . . .
H1 H 0.1809 0.3585 0.8883 0.073 Uiso 1 1 calc R . .
C2 C 0.4231(8) 0.4023(5) 0.9771(4) 0.044(4) Uani 1 1 d . . .
C1 C 0.3802(6) 0.5074(7) 1.0041(4) 0.041(3) Uani 1 1 d . . .
C3 C 0.3918(7) 0.3930(6) 1.0518(5) 0.048(4) Uani 1 1 d . . .
C7 C 0.2612(7) 0.4731(6) 1.0251(4) 0.045(4) Uani 1 1 d . . .
C8 C 0.1967(10) 0.4748(6) 1.0070(4) 0.081(7) Uani 1 1 d . . .
H8 H 0.1746 0.4962 1.0228 0.097 Uiso 1 1 calc R . .
C9 C 0.1720(7) 0.4398(6) 0.9621(5) 0.050(4) Uani 1 1 d . . .
C4 C 0.3482(8) 0.2591(7) 0.9803(5) 0.056(4) Uani 1 1 d . . .
C5 C 0.3021(8) 0.2064(8) 0.9575(6) 0.070(5) Uani 1 1 d . . .
H5 H 0.3059 0.1584 0.9610 0.084 Uiso 1 1 calc R . .
C6 C 0.2533(8) 0.2431(9) 0.9305(6) 0.071(5) Uani 1 1 d . . .
C10 C 0.3220(6) 0.4849(6) 0.8809(4) 0.037(3) Uani 1 1 d . . .
C11 C 0.2747(6) 0.4826(6) 0.8336(4) 0.044(4) Uani 1 1 d . . .
H11 H 0.2724 0.5062 0.8051 0.053 Uiso 1 1 calc R . .
C12 C 0.2327(6) 0.4390(6) 0.8373(4) 0.046(4) Uani 1 1 d . . .
C23 C 0.6094(7) 0.3049(6) 0.8965(4) 0.063(5) Uani 1 1 d . . .
H23 H 0.5925 0.3421 0.8749 0.075 Uiso 1 1 calc R . .
C24 C 0.6426(6) 0.2579(6) 0.8839(4) 0.042(3) Uani 1 1 d . . .
H24 H 0.6475 0.2628 0.8541 0.050 Uiso 1 1 calc R . .
C25 C 0.6697(6) 0.2017(5) 0.9158(4) 0.041(3) Uani 1 1 d . . .
C26 C 0.6592(5) 0.1978(5) 0.9589(4) 0.034(3) Uani 1 1 d . . .
H26 H 0.6757 0.1612 0.9812 0.041 Uiso 1 1 calc R . .
C27 C 0.6250(6) 0.2471(5) 0.9690(3) 0.039(3) Uani 1 1 d . . .
N13 N 0.5751(5) 0.2988(5) 1.0158(3) 0.048(3) Uani 1 1 d D . .
C28 C 0.6114(5) 0.2470(5) 1.0143(3) 0.033(3) Uani 1 1 d D . .
C29 C 0.6351(6) 0.1976(6) 1.0513(4) 0.049(4) Uani 1 1 d D . .
H29 H 0.6598 0.1623 1.0484 0.058 Uiso 1 1 calc R . .
C30 C 0.6215(7) 0.2013(6) 1.0933(4) 0.054(4) Uani 1 1 d D . .
C51 C 0.6456(7) 0.1494(6) 1.1363(4) 0.059(4) Uani 1 1 d D . .
C31 C 0.5864(6) 0.2564(5) 1.0959(4) 0.049(4) Uani 1 1 d D . .
H31 H 0.5776 0.2622 1.1238 0.059 Uiso 1 1 calc R . .
C32 C 0.5644(6) 0.3031(6) 1.0567(4) 0.049(4) Uani 1 1 d D . .
H32 H 0.5406 0.3397 1.0591 0.059 Uiso 1 1 calc R . .
N10 N 0.4719(5) 0.2826(5) 0.9104(3) 0.055(3) Uani 1 1 d D . .
C17 C 0.4326(7) 0.3041(7) 0.8649(4) 0.068(5) Uani 1 1 d D . .
C16 C 0.3852(8) 0.2633(8) 0.8347(5) 0.105(7) Uani 1 1 d D . .
H16 H 0.3562 0.2805 0.8047 0.126 Uiso 1 1 calc R . .
C15 C 0.3814(10) 0.1950(9) 0.8498(5) 0.146(12) Uani 1 1 d D B .
C39 C 0.3360(10) 0.1415(10) 0.8161(7) 0.157(8) Uani 1 1 d DU . .
C14 C 0.4215(8) 0.1718(8) 0.8961(5) 0.095(6) Uani 1 1 d D . .
H14 H 0.4187 0.1275 0.9077 0.115 Uiso 1 1 calc R B .
C13 C 0.4660(7) 0.2182(6) 0.9243(4) 0.061(4) Uani 1 1 d D B .
H13 H 0.4941 0.2033 0.9555 0.073 Uiso 1 1 calc R . .
C18 C 0.4420(7) 0.3730(7) 0.8498(4) 0.056(4) Uani 1 1 d . . .
C19 C 0.4047(7) 0.4042(8) 0.8035(4) 0.066(4) Uani 1 1 d . . .
H19 H 0.3700 0.3815 0.7815 0.079 Uiso 1 1 calc R . .
C20 C 0.4200(7) 0.4684(7) 0.7910(4) 0.053(4) Uani 1 1 d . C .
C21 C 0.4682(7) 0.5017(7) 0.8252(4) 0.055(4) Uani 1 1 d . . .
H21 H 0.4779 0.5459 0.8179 0.066 Uiso 1 1 calc R . .
C22 C 0.5045(6) 0.4713(6) 0.8716(4) 0.044(3) Uani 1 1 d . . .
H22 H 0.5375 0.4956 0.8947 0.052 Uiso 1 1 calc R . .
C35 C 0.3025(6) 0.5067(6) 1.0697(4) 0.054(4) Uani 1 1 d . . .
H35A H 0.3366 0.4768 1.0869 0.081 Uiso 1 1 calc R . .
H35B H 0.2820 0.5166 1.0911 0.081 Uiso 1 1 calc R . .
H35C H 0.3166 0.5492 1.0610 0.081 Uiso 1 1 calc R . .
C36 C 0.1097(7) 0.4270(7) 0.9276(5) 0.066(4) Uani 1 1 d . . .
H36A H 0.1029 0.4458 0.8954 0.099 Uiso 1 1 calc R . .
H36B H 0.0826 0.4489 0.9399 0.099 Uiso 1 1 calc R . .
H36C H 0.1022 0.3779 0.9247 0.099 Uiso 1 1 calc R . .
C33 C 0.4107(7) 0.2449(7) 1.0145(5) 0.056(4) Uani 1 1 d . . .
H33A H 0.4375 0.2759 1.0076 0.084 Uiso 1 1 calc R . .
H33B H 0.4208 0.1978 1.0103 0.084 Uiso 1 1 calc R . .
H33C H 0.4151 0.2516 1.0484 0.084 Uiso 1 1 calc R . .
C34 C 0.1899(9) 0.2117(10) 0.8972(7) 0.113(7) Uani 1 1 d . . .
H34A H 0.1925 0.1620 0.8985 0.170 Uiso 1 1 calc R . .
H34B H 0.1778 0.2269 0.8633 0.170 Uiso 1 1 calc R . .
H34C H 0.1604 0.2268 0.9094 0.170 Uiso 1 1 calc R . .
C37 C 0.3742(6) 0.5275(6) 0.8954(3) 0.041(4) Uani 1 1 d . . .
H37A H 0.3700 0.5663 0.9143 0.062 Uiso 1 1 calc R . .
H37B H 0.3785 0.5441 0.8660 0.062 Uiso 1 1 calc R . .
H37C H 0.4096 0.5012 0.9156 0.062 Uiso 1 1 calc R . .
C38 C 0.1713(7) 0.4187(8) 0.7990(5) 0.070(5) Uani 1 1 d . . .
H38A H 0.1698 0.3693 0.7944 0.106 Uiso 1 1 calc R . .
H38B H 0.1641 0.4412 0.7678 0.106 Uiso 1 1 calc R . .
H38C H 0.1406 0.4326 0.8102 0.106 Uiso 1 1 calc R . .
C47 C 0.7045(7) 0.1446(6) 0.9018(4) 0.050(4) Uani 1 1 d . . .
C48 C 0.6586(8) 0.0866(7) 0.8769(5) 0.093(6) Uani 1 1 d D . .
H48A H 0.6275 0.1035 0.8462 0.140 Uiso 1 1 calc R . .
H48B H 0.6404 0.0720 0.8990 0.140 Uiso 1 1 calc R . .
H48C H 0.6791 0.0481 0.8698 0.140 Uiso 1 1 calc R . .
C49 C 0.7317(8) 0.1705(8) 0.8673(5) 0.096(7) Uani 1 1 d D . .
H49A H 0.7643 0.1404 0.8691 0.143 Uiso 1 1 calc R . .
H49B H 0.7472 0.2166 0.8769 0.143 Uiso 1 1 calc R . .
H49C H 0.7010 0.1712 0.8336 0.143 Uiso 1 1 calc R . .
C50 C 0.7566(7) 0.1142(8) 0.9478(5) 0.079(5) Uani 1 1 d D . .
H50A H 0.7742 0.0756 0.9378 0.118 Uiso 1 1 calc R . .
H50B H 0.7410 0.0989 0.9715 0.118 Uiso 1 1 calc R . .
H50C H 0.7871 0.1491 0.9630 0.118 Uiso 1 1 calc R . .
C52 C 0.6795(8) 0.0891(7) 1.1251(5) 0.076(5) Uani 1 1 d D . .
H52A H 0.7123 0.1069 1.1178 0.115 Uiso 1 1 calc R . .
H52B H 0.6519 0.0635 1.0967 0.115 Uiso 1 1 calc R . .
H52C H 0.6957 0.0590 1.1537 0.115 Uiso 1 1 calc R . .
C53 C 0.6876(7) 0.1868(7) 1.1839(4) 0.077(5) Uani 1 1 d D . .
H53A H 0.7055 0.1537 1.2104 0.116 Uiso 1 1 calc R . .
H53B H 0.6645 0.2200 1.1934 0.116 Uiso 1 1 calc R . .
H53C H 0.7191 0.2104 1.1779 0.116 Uiso 1 1 calc R . .
C54 C 0.5908(7) 0.1175(7) 1.1442(4) 0.066(5) Uani 1 1 d D . .
H54A H 0.5690 0.0864 1.1171 0.100 Uiso 1 1 calc R . .
H54B H 0.5641 0.1539 1.1452 0.100 Uiso 1 1 calc R . .
H54C H 0.6056 0.0924 1.1753 0.100 Uiso 1 1 calc R . .
C40 C 0.346(3) 0.130(3) 0.7681(16) 0.09(2) Uani 0.28(2) 1 d PDU B 1
H40A H 0.3803 0.0989 0.7753 0.142 Uiso 0.28(2) 1 calc PR B 1
H40B H 0.3545 0.1731 0.7562 0.142 Uiso 0.28(2) 1 calc PR B 1
H40C H 0.3105 0.1091 0.7429 0.142 Uiso 0.28(2) 1 calc PR B 1
C41 C 0.282(2) 0.186(2) 0.808(2) 0.10(2) Uani 0.28(2) 1 d PDU B 1
H41A H 0.2876 0.2315 0.7972 0.149 Uiso 0.28(2) 1 calc PR B 1
H41B H 0.2773 0.1905 0.8394 0.149 Uiso 0.28(2) 1 calc PR B 1
H41C H 0.2458 0.1655 0.7836 0.149 Uiso 0.28(2) 1 calc PR B 1
C42 C 0.330(3) 0.0687(16) 0.8325(19) 0.08(2) Uani 0.28(2) 1 d PDU B 1
H42A H 0.3633 0.0410 0.8329 0.120 Uiso 0.28(2) 1 calc PR B 1
H42B H 0.2922 0.0489 0.8096 0.120 Uiso 0.28(2) 1 calc PR B 1
H42C H 0.3306 0.0700 0.8655 0.120 Uiso 0.28(2) 1 calc PR B 1
C40D C 0.3080(13) 0.0992(13) 0.8441(9) 0.114(9) Uani 0.72(2) 1 d PDU B 2
H40D H 0.3392 0.0840 0.8753 0.171 Uiso 0.72(2) 1 calc PR B 2
H40E H 0.2879 0.0595 0.8244 0.171 Uiso 0.72(2) 1 calc PR B 2
H40F H 0.2788 0.1269 0.8505 0.171 Uiso 0.72(2) 1 calc PR B 2
C41D C 0.3818(18) 0.079(2) 0.8048(17) 0.25(2) Uani 0.72(2) 1 d PDU B 2
H41D H 0.4108 0.0612 0.8361 0.369 Uiso 0.72(2) 1 calc PR B 2
H41E H 0.4030 0.0999 0.7867 0.369 Uiso 0.72(2) 1 calc PR B 2
H41F H 0.3567 0.0418 0.7853 0.369 Uiso 0.72(2) 1 calc PR B 2
C42D C 0.2988(14) 0.1595(14) 0.7651(8) 0.136(10) Uani 0.72(2) 1 d PDU B 2
H42D H 0.3230 0.1839 0.7511 0.204 Uiso 0.72(2) 1 calc PR B 2
H42E H 0.2659 0.1887 0.7639 0.204 Uiso 0.72(2) 1 calc PR B 2
H42F H 0.2827 0.1181 0.7461 0.204 Uiso 0.72(2) 1 calc PR B 2
C43 C 0.3831(7) 0.4984(8) 0.7402(5) 0.082(5) Uani 1 1 d D . .
C44 C 0.3234(7) 0.4621(9) 0.7136(5) 0.033(5) Uani 0.64(2) 1 d PD C 3
H44A H 0.3021 0.4602 0.7351 0.049 Uiso 0.64(2) 1 calc PR C 3
H44B H 0.3305 0.4158 0.7052 0.049 Uiso 0.64(2) 1 calc PR C 3
H44C H 0.2993 0.4870 0.6836 0.049 Uiso 0.64(2) 1 calc PR C 3
C45 C 0.4215(9) 0.5062(14) 0.7126(7) 0.083(11) Uani 0.64(2) 1 d PD C 3
H45A H 0.4581 0.5306 0.7330 0.125 Uiso 0.64(2) 1 calc PR C 3
H45B H 0.3998 0.5320 0.6824 0.125 Uiso 0.64(2) 1 calc PR C 3
H45C H 0.4319 0.4612 0.7043 0.125 Uiso 0.64(2) 1 calc PR C 3
C46 C 0.3641(10) 0.5724(9) 0.7518(7) 0.066(7) Uani 0.64(2) 1 d PDU C 3
H46A H 0.3390 0.5675 0.7700 0.100 Uiso 0.64(2) 1 calc PR C 3
H46B H 0.3417 0.5963 0.7209 0.100 Uiso 0.64(2) 1 calc PR C 3
H46C H 0.4000 0.5984 0.7715 0.100 Uiso 0.64(2) 1 calc PR C 3
C44D C 0.3148(11) 0.500(3) 0.7210(18) 0.10(2) Uani 0.36(2) 1 d PDU C 4
H44D H 0.3010 0.4606 0.7332 0.157 Uiso 0.36(2) 1 calc PR C 4
H44E H 0.2973 0.4996 0.6850 0.157 Uiso 0.36(2) 1 calc PR C 4
H44F H 0.3026 0.5419 0.7324 0.157 Uiso 0.36(2) 1 calc PR C 4
C45D C 0.3949(19) 0.4441(16) 0.7037(12) 0.072(14) Uani 0.36(2) 1 d PDU C 4
H45D H 0.4380 0.4381 0.7140 0.108 Uiso 0.36(2) 1 calc PR C 4
H45E H 0.3771 0.4613 0.6700 0.108 Uiso 0.36(2) 1 calc PR C 4
H45F H 0.3768 0.4002 0.7053 0.108 Uiso 0.36(2) 1 calc PR C 4
C46D C 0.4079(18) 0.5593(15) 0.7231(15) 0.071(14) Uani 0.36(2) 1 d PDU C 4
H46D H 0.4515 0.5563 0.7367 0.107 Uiso 0.36(2) 1 calc PR C 4
H46E H 0.3962 0.6013 0.7344 0.107 Uiso 0.36(2) 1 calc PR C 4
H46F H 0.3920 0.5594 0.6872 0.107 Uiso 0.36(2) 1 calc PR C 4
C1S C 0.4867(12) 0.2586(17) 0.1831(12) 0.25(2) Uani 1 1 d . . .
H1S1 H 0.4876 0.2166 0.1658 0.372 Uiso 1 1 calc R . .
H1S2 H 0.4452 0.2721 0.1744 0.372 Uiso 1 1 calc R . .
H1S3 H 0.5067 0.2511 0.2186 0.372 Uiso 1 1 calc R . .
N2 N 0.4671(6) 0.3944(5) 0.9718(3) 0.048(3) Uani 1 1 d . . .
N1 N 0.5937(5) 0.4406(5) 0.9805(3) 0.043(3) Uani 1 1 d . . .
N3 N 0.4196(6) 0.3803(5) 1.0930(4) 0.059(3) Uani 1 1 d . . .
N6 N 0.2737(5) 0.4392(5) 0.9919(3) 0.049(3) Uani 1 1 d . . .
N7 N 0.2212(6) 0.4168(5) 0.9549(4) 0.056(3) Uani 1 1 d . . .
N4 N 0.3225(6) 0.3215(5) 0.9669(4) 0.053(3) Uani 1 1 d . . .
N5 N 0.2633(6) 0.3111(5) 0.9348(4) 0.057(3) Uani 1 1 d . . .
N8 N 0.3095(5) 0.4461(5) 0.9130(3) 0.046(3) Uani 1 1 d . . .
N9 N 0.2524(5) 0.4177(5) 0.8855(3) 0.051(3) Uani 1 1 d . . .
N12 N 0.5995(5) 0.3009(5) 0.9379(3) 0.053(3) Uani 1 1 d . . .
N11 N 0.4918(5) 0.4075(5) 0.8826(3) 0.044(3) Uani 1 1 d . . .
O1S O 0.5173(5) 0.3123(6) 0.1691(3) 0.081(4) Uani 1 1 d . . .
H1S H 0.4946 0.3460 0.1588 0.121 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 '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
N1 Co1 N2 97.0(4) . .
N1 Co1 N13 94.2(4) . .
N2 Co1 N13 93.5(4) . .
N1 Co1 N12 92.8(4) . .
N2 Co1 N12 166.7(4) . .
N13 Co1 N12 76.7(4) . .
N1 Co1 N11 92.1(4) . .
N2 Co1 N11 89.2(4) . .
N13 Co1 N11 172.8(4) . .
N12 Co1 N11 99.4(4) . .
N1 Co1 N10 170.0(3) . .
N2 Co1 N10 85.8(5) . .
N13 Co1 N10 95.2(4) . .
N12 Co1 N10 86.1(4) . .
N11 Co1 N10 78.3(4) . .
C1 Fe1 C2 85.0(5) . .
C1 Fe1 C3 85.6(5) . .
C2 Fe1 C3 86.7(5) . .
C1 Fe1 N4 175.3(5) . .
C2 Fe1 N4 93.0(5) . .
C3 Fe1 N4 90.1(5) . .
C1 Fe1 N8 92.4(4) . .
C2 Fe1 N8 90.8(5) . .
C3 Fe1 N8 176.9(5) . .
N4 Fe1 N8 91.9(4) . .
C1 Fe1 N6 91.9(5) . .
C2 Fe1 N6 176.9(5) . .
C3 Fe1 N6 92.7(5) . .
N4 Fe1 N6 90.1(5) . .
N8 Fe1 N6 89.7(4) . .
F4 P2 F4 179.995(1) 5_655 .
F4 P2 F6 87.0(4) 5_655 5_655
F4 P2 F6 93.0(4) . 5_655
F4 P2 F6 93.0(4) 5_655 .
F4 P2 F6 87.0(4) . .
F6 P2 F6 180.0(12) 5_655 .
F4 P2 F5 86.5(6) 5_655 5_655
F4 P2 F5 93.5(6) . 5_655
F6 P2 F5 91.5(7) 5_655 5_655
F6 P2 F5 88.5(7) . 5_655
F4 P2 F5 93.5(6) 5_655 .
F4 P2 F5 86.5(6) . .
F6 P2 F5 88.5(7) 5_655 .
F6 P2 F5 91.5(7) . .
F5 P2 F5 179.998(2) 5_655 .
F4 P2 F4D 64(2) 5_655 5_655
F4 P2 F4D 116(2) . 5_655
F6 P2 F4D 117(2) 5_655 5_655
F6 P2 F4D 63(2) . 5_655
F5 P2 F4D 136(2) 5_655 5_655
F5 P2 F4D 44(2) . 5_655
F4 P2 F4D 116(2) 5_655 .
F4 P2 F4D 64(2) . .
F6 P2 F4D 63(2) 5_655 .
F6 P2 F4D 117(2) . .
F5 P2 F4D 44(2) 5_655 .
F5 P2 F4D 136(2) . .
F4D P2 F4D 179.996(8) 5_655 .
F4 P2 F6D 86.2(13) 5_655 .
F4 P2 F6D 93.8(13) . .
F6 P2 F6D 146.4(14) 5_655 .
F6 P2 F6D 33.6(14) . .
F5 P2 F6D 55.2(16) 5_655 .
F5 P2 F6D 124.8(16) . .
F4D P2 F6D 89(3) 5_655 .
F4D P2 F6D 91(3) . .
F4 P2 F6D 93.8(13) 5_655 5_655
F4 P2 F6D 86.2(13) . 5_655
F6 P2 F6D 33.6(14) 5_655 5_655
F6 P2 F6D 146.4(14) . 5_655
F5 P2 F6D 124.8(16) 5_655 5_655
F5 P2 F6D 55.2(16) . 5_655
F4D P2 F6D 91(3) 5_655 5_655
F4D P2 F6D 89(3) . 5_655
F6D P2 F6D 179.997(7) . 5_655
F4 P2 F5D 86(2) 5_655 .
F4 P2 F5D 94(2) . .
F6 P2 F5D 123(3) 5_655 .
F6 P2 F5D 57(3) . .
F5 P2 F5D 144(2) 5_655 .
F5 P2 F5D 36(2) . .
F4D P2 F5D 22(3) 5_655 .
F4D P2 F5D 158(3) . .
F6D P2 F5D 89(3) . .
F6D P2 F5D 91(3) 5_655 .
F4 P2 F5D 94(2) 5_655 5_655
F4 P2 F5D 86(2) . 5_655
F6 P2 F5D 57(3) 5_655 5_655
F6 P2 F5D 123(3) . 5_655
F5 P2 F5D 36(2) 5_655 5_655
F5 P2 F5D 144(2) . 5_655
F4D P2 F5D 158(3) 5_655 5_655
F4D P2 F5D 22(3) . 5_655
F6D P2 F5D 91(3) . 5_655
F6D P2 F5D 89(3) 5_655 5_655
F5D P2 F5D 180(7) . 5_655
F1 P1 F1 123(2) . 2_656
F1 P1 F2 129.0(18) . .
F1 P1 F2 96.4(15) 2_656 .
F1 P1 F2 96.4(15) . 2_656
F1 P1 F2 129.0(18) 2_656 2_656
F2 P1 F2 79(3) . 2_656
F1 P1 F1D 86.6(11) . .
F1 P1 F1D 94.0(11) 2_656 .
F2 P1 F1D 56.7(15) . .
F2 P1 F1D 122.3(17) 2_656 .
F1 P1 F1D 94.0(11) . 2_656
F1 P1 F1D 86.6(11) 2_656 2_656
F2 P1 F1D 122.3(17) . 2_656
F2 P1 F1D 56.7(15) 2_656 2_656
F1D P1 F1D 178.9(13) . 2_656
F1 P1 F2D 95.9(16) . .
F1 P1 F2D 27.3(9) 2_656 .
F2 P1 F2D 113.2(14) . .
F2 P1 F2D 149.6(17) 2_656 .
F1D P1 F2D 86.1(9) . .
F1D P1 F2D 94.8(9) 2_656 .
F1 P1 F2D 27.3(9) . 2_656
F1 P1 F2D 95.9(16) 2_656 2_656
F2 P1 F2D 149.6(17) . 2_656
F2 P1 F2D 113.2(14) 2_656 2_656
F1D P1 F2D 94.8(9) . 2_656
F1D P1 F2D 86.1(9) 2_656 2_656
F2D P1 F2D 70.6(16) . 2_656
F1 P1 F3 164.1(16) . .
F1 P1 F3 49.7(14) 2_656 .
F2 P1 F3 67(2) . .
F2 P1 F3 83.8(18) 2_656 .
F1D P1 F3 106.8(13) . .
F1D P1 F3 72.8(12) 2_656 .
F2D P1 F3 77.0(14) . .
F2D P1 F3 139.4(15) 2_656 .
F1 P1 F3 49.7(14) . 2_656
F1 P1 F3 164.1(16) 2_656 2_656
F2 P1 F3 83.8(18) . 2_656
F2 P1 F3 67(2) 2_656 2_656
F1D P1 F3 72.8(13) . 2_656
F1D P1 F3 106.8(13) 2_656 2_656
F2D P1 F3 139.4(15) . 2_656
F2D P1 F3 77.0(14) 2_656 2_656
F3 P1 F3 142(2) . 2_656
F1 P1 F3D 80.0(16) . 2_656
F1 P1 F3D 157.0(17) 2_656 2_656
F2 P1 F3D 68.9(13) . 2_656
F2 P1 F3D 33.4(16) 2_656 2_656
F1D P1 F3D 92.3(15) . 2_656
F1D P1 F3D 86.8(14) 2_656 2_656
F2D P1 F3D 175.7(16) . 2_656
F2D P1 F3D 105.6(15) 2_656 2_656
F3 P1 F3D 107(2) . 2_656
F3 P1 F3D 36.4(14) 2_656 2_656
F1 P1 F3D 157.0(17) . .
F1 P1 F3D 80.0(16) 2_656 .
F2 P1 F3D 33.4(16) . .
F2 P1 F3D 68.9(13) 2_656 .
F1D P1 F3D 86.8(14) . .
F1D P1 F3D 92.3(15) 2_656 .
F2D P1 F3D 105.6(15) . .
F2D P1 F3D 175.7(16) 2_656 .
F3 P1 F3D 36.4(14) . .
F3 P1 F3D 107(2) 2_656 .
F3D P1 F3D 78(3) 2_656 .
F4D F5D P2 66(9) 5_655 .
F5D F4D P2 92(10) 5_655 .
F3 F1 P1 69.0(12) 2_656 .
F1 F3 P1 61.4(10) 2_656 .
N9 B1 N5 108.0(13) . .
N9 B1 N7 105.8(11) . .
N5 B1 N7 106.4(11) . .
N9 B1 H1 112.1 . .
N5 B1 H1 112.1 . .
N7 B1 H1 112.1 . .
N2 C2 Fe1 177.5(11) . .
N1 C1 Fe1 171.9(11) 5_667 .
N3 C3 Fe1 176.5(13) . .
N6 C7 C8 106.4(12) . .
N6 C7 C35 128.3(14) . .
C8 C7 C35 125.2(11) . .
C9 C8 C7 108.9(14) . .
C9 C8 H8 125.6 . .
C7 C8 H8 125.6 . .
N7 C9 C8 104.2(15) . .
N7 C9 C36 123.9(12) . .
C8 C9 C36 131.9(15) . .
N4 C4 C5 108.7(14) . .
N4 C4 C33 126.6(13) . .
C5 C4 C33 124.6(13) . .
C6 C5 C4 103.1(13) . .
C6 C5 H5 128.5 . .
C4 C5 H5 128.5 . .
C5 C6 N5 112.9(15) . .
C5 C6 C34 124.7(16) . .
N5 C6 C34 122.5(17) . .
N8 C10 C11 110.9(12) . .
N8 C10 C37 123.1(11) . .
C11 C10 C37 125.7(11) . .
C12 C11 C10 105.9(10) . .
C12 C11 H11 127.0 . .
C10 C11 H11 127.0 . .
C11 C12 N9 108.5(11) . .
C11 C12 C38 130.0(12) . .
N9 C12 C38 121.3(13) . .
N12 C23 C24 123.6(10) . .
N12 C23 H23 118.2 . .
C24 C23 H23 118.2 . .
C23 C24 C25 120.0(10) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 116.2(11) . .
C26 C25 C47 121.7(10) . .
C24 C25 C47 122.0(10) . .
C27 C26 C25 120.5(10) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
N12 C27 C26 122.4(10) . .
N12 C27 C28 113.3(10) . .
C26 C27 C28 124.2(9) . .
C32 N13 C28 116.4(9) . .
C32 N13 Co1 126.2(8) . .
C28 N13 Co1 117.2(6) . .
N13 C28 C29 123.8(9) . .
N13 C28 C27 114.3(8) . .
C29 C28 C27 122.0(10) . .
C28 C29 C30 119.1(11) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C31 C30 C29 117.1(9) . .
C31 C30 C51 119.7(10) . .
C29 C30 C51 123.2(10) . .
C30 C51 C53 109.3(10) . .
C30 C51 C52 112.1(9) . .
C53 C51 C52 110.0(12) . .
C30 C51 C54 108.9(12) . .
C53 C51 C54 109.6(10) . .
C52 C51 C54 106.8(11) . .
C30 C31 C32 119.4(9) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
N13 C32 C31 124.1(10) . .
N13 C32 H32 118.0 . .
C31 C32 H32 118.0 . .
C13 N10 C17 118.0(10) . .
C13 N10 Co1 128.0(8) . .
C17 N10 Co1 114.0(8) . .
N10 C17 C16 121.6(12) . .
N10 C17 C18 116.8(11) . .
C16 C17 C18 121.5(12) . .
C17 C16 C15 118.7(13) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C14 C15 C16 120.3(12) . .
C14 C15 C39 116.3(13) . .
C16 C15 C39 123.4(13) . .
C42D C39 C40D 118(2) . .
C42D C39 C41 65(2) . .
C40D C39 C41 81(2) . .
C42D C39 C42 117(3) . .
C40D C39 C42 37(2) . .
C41 C39 C42 113(2) . .
C42D C39 C15 119.0(18) . .
C40D C39 C15 112.1(18) . .
C41 C39 C15 93(3) . .
C42 C39 C15 124(3) . .
C42D C39 C40 50(2) . .
C40D C39 C40 134(2) . .
C41 C39 C40 114(2) . .
C42 C39 C40 103(2) . .
C15 C39 C40 111(3) . .
C42D C39 C41D 98.1(19) . .
C40D C39 C41D 100.9(18) . .
C41 C39 C41D 160(3) . .
C42 C39 C41D 65(2) . .
C15 C39 C41D 104(2) . .
C40 C39 C41D 51(2) . .
C15 C14 C13 116.0(12) . .
C15 C14 H14 122.0 . .
C13 C14 H14 122.0 . .
N10 C13 C14 125.1(12) . .
N10 C13 H13 117.5 . .
C14 C13 H13 117.5 . .
N11 C18 C19 119.7(12) . .
N11 C18 C17 115.8(11) . .
C19 C18 C17 124.4(13) . .
C20 C19 C18 120.1(12) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 118.2(11) . .
C21 C20 C43 122.3(12) . .
C19 C20 C43 119.5(12) . .
C20 C21 C22 121.7(12) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
N11 C22 C21 120.2(12) . .
N11 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C7 C35 H35A 109.5 . .
C7 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C7 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C9 C36 H36A 109.5 . .
C9 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C9 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C4 C33 H33A 109.5 . .
C4 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C4 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C6 C34 H34A 109.5 . .
C6 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C6 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C10 C37 H37A 109.5 . .
C10 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C10 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C12 C38 H38A 109.5 . .
C12 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C12 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C49 C47 C48 110.6(12) . .
C49 C47 C50 107.2(13) . .
C48 C47 C50 108.1(11) . .
C49 C47 C25 112.2(10) . .
C48 C47 C25 106.5(11) . .
C50 C47 C25 112.2(10) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C39 C40D H40D 109.5 . .
C39 C40D H40E 109.5 . .
H40D C40D H40E 109.5 . .
C39 C40D H40F 109.5 . .
H40D C40D H40F 109.5 . .
H40E C40D H40F 109.5 . .
C39 C41D H41D 109.5 . .
C39 C41D H41E 109.5 . .
H41D C41D H41E 109.5 . .
C39 C41D H41F 109.5 . .
H41D C41D H41F 109.5 . .
H41E C41D H41F 109.5 . .
C39 C42D H42D 109.5 . .
C39 C42D H42E 109.5 . .
H42D C42D H42E 109.5 . .
C39 C42D H42F 109.5 . .
H42D C42D H42F 109.5 . .
H42E C42D H42F 109.5 . .
C45 C43 C46D 45.9(15) . .
C45 C43 C44 116.7(13) . .
C46D C43 C44 128.5(19) . .
C45 C43 C20 109.6(13) . .
C46D C43 C20 118.6(19) . .
C44 C43 C20 112.9(11) . .
C45 C43 C44D 129(2) . .
C46D C43 C44D 112(2) . .
C44 C43 C44D 31.6(18) . .
C20 C43 C44D 120(2) . .
C45 C43 C46 109.2(15) . .
C46D C43 C46 63.4(18) . .
C44 C43 C46 103.5(13) . .
C20 C43 C46 103.9(12) . .
C44D C43 C46 72(2) . .
C45 C43 C45D 51.3(15) . .
C46D C43 C45D 94.9(17) . .
C44 C43 C45D 75.1(16) . .
C20 C43 C45D 102.4(17) . .
C44D C43 C45D 103(2) . .
C46 C43 C45D 151.7(17) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C44D H44D 109.5 . .
C43 C44D H44E 109.5 . .
H44D C44D H44E 109.5 . .
C43 C44D H44F 109.5 . .
H44D C44D H44F 109.5 . .
H44E C44D H44F 109.5 . .
C43 C45D H45D 109.5 . .
C43 C45D H45E 109.5 . .
H45D C45D H45E 109.5 . .
C43 C45D H45F 109.5 . .
H45D C45D H45F 109.5 . .
H45E C45D H45F 109.5 . .
C43 C46D H46D 109.5 . .
C43 C46D H46E 109.5 . .
H46D C46D H46E 109.5 . .
C43 C46D H46F 109.5 . .
H46D C46D H46F 109.5 . .
H46E C46D H46F 109.5 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C2 N2 Co1 165.6(11) . .
C1 N1 Co1 170.3(10) 5_667 .
C7 N6 N7 109.4(12) . .
C7 N6 Fe1 134.6(11) . .
N7 N6 Fe1 116.0(7) . .
N6 N7 C9 111.0(11) . .
N6 N7 B1 121.1(13) . .
C9 N7 B1 127.9(14) . .
C4 N4 N5 107.3(12) . .
C4 N4 Fe1 135.6(11) . .
N5 N4 Fe1 117.0(8) . .
C6 N5 N4 108.0(13) . .
C6 N5 B1 131.9(15) . .
N4 N5 B1 120.1(11) . .
C10 N8 N9 105.5(10) . .
C10 N8 Fe1 138.2(10) . .
N9 N8 Fe1 116.3(7) . .
C12 N9 N8 109.1(10) . .
C12 N9 B1 130.9(13) . .
N8 N9 B1 119.9(10) . .
C23 N12 C27 117.3(10) . .
C23 N12 Co1 125.0(8) . .
C27 N12 Co1 116.6(8) . .
C22 N11 C18 120.1(10) . .
C22 N11 Co1 125.2(8) . .
C18 N11 Co1 114.1(8) . .
C1S O1S H1S 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.093(12) .
Co1 N2 2.105(13) .
Co1 N13 2.112(9) .
Co1 N12 2.127(10) .
Co1 N11 2.130(9) .
Co1 N10 2.149(10) .
Fe1 C1 1.916(15) .
Fe1 C2 1.923(18) .
Fe1 C3 1.936(13) .
Fe1 N4 2.002(12) .
Fe1 N8 2.002(10) .
Fe1 N6 2.019(12) .
P2 F4 1.599(8) 5_655
P2 F4 1.599(8) .
P2 F6 1.602(9) 5_655
P2 F6 1.602(9) .
P2 F5 1.620(13) 5_655
P2 F5 1.620(13) .
P2 F4D 1.63(5) 5_655
P2 F4D 1.63(5) .
P2 F6D 1.68(4) .
P2 F6D 1.68(4) 5_655
P2 F5D 1.78(8) .
P2 F5D 1.78(8) 5_655
P1 F1 1.584(14) .
P1 F1 1.584(14) 2_656
P1 F2 1.657(18) .
P1 F2 1.657(18) 2_656
P1 F1D 1.669(15) .
P1 F1D 1.669(15) 2_656
P1 F2D 1.671(14) .
P1 F2D 1.672(14) 2_656
P1 F3 1.684(17) .
P1 F3 1.684(17) 2_656
P1 F3D 1.699(18) 2_656
P1 F3D 1.699(18) .
F5D F4D 0.67(7) 5_655
F4D F5D 0.67(7) 5_655
F1 F3 1.38(4) 2_656
F3 F1 1.38(4) 2_656
B1 N9 1.551(19) .
B1 N5 1.56(2) .
B1 N7 1.569(17) .
B1 H1 1.0000 .
C2 N2 1.166(17) .
C1 N1 1.196(15) 5_667
C3 N3 1.164(14) .
C7 N6 1.331(15) .
C7 C8 1.45(2) .
C7 C35 1.461(18) .
C8 C9 1.405(18) .
C8 H8 0.9500 .
C9 N7 1.386(17) .
C9 C36 1.47(2) .
C4 N4 1.363(16) .
C4 C5 1.48(2) .
C4 C33 1.48(2) .
C5 C6 1.35(2) .
C5 H5 0.9500 .
C6 N5 1.356(18) .
C6 C34 1.59(2) .
C10 N8 1.358(14) .
C10 C11 1.416(17) .
C10 C37 1.442(16) .
C11 C12 1.381(18) .
C11 H11 0.9500 .
C12 N9 1.381(15) .
C12 C38 1.527(19) .
C23 N12 1.357(15) .
C23 C24 1.384(16) .
C23 H23 0.9500 .
C24 C25 1.433(15) .
C24 H24 0.9500 .
C25 C26 1.414(15) .
C25 C47 1.569(17) .
C26 C27 1.394(15) .
C26 H26 0.9500 .
C27 N12 1.378(13) .
C27 C28 1.524(14) .
N13 C32 1.353(12) .
N13 C28 1.367(12) .
C28 C29 1.405(13) .
C29 C30 1.426(14) .
C29 H29 0.9500 .
C30 C31 1.408(15) .
C30 C51 1.554(14) .
C51 C53 1.558(17) .
C51 C52 1.565(17) .
C51 C54 1.59(2) .
C31 C32 1.410(13) .
C31 H31 0.9500 .
C32 H32 0.9500 .
N10 C13 1.360(13) .
N10 C17 1.373(14) .
C17 C16 1.398(16) .
C17 C18 1.475(17) .
C16 C15 1.432(16) .
C16 H16 0.9500 .
C15 C14 1.407(17) .
C15 C39 1.563(17) .
C39 C42D 1.464(17) .
C39 C40D 1.529(17) .
C39 C41 1.533(19) .
C39 C42 1.540(19) .
C39 C40 1.572(19) .
C39 C41D 1.79(4) .
C14 C13 1.409(15) .
C14 H14 0.9500 .
C13 H13 0.9500 .
C18 N11 1.392(17) .
C18 C19 1.448(17) .
C19 C20 1.409(18) .
C19 H19 0.9500 .
C20 C21 1.373(18) .
C20 C43 1.532(17) .
C21 C22 1.436(16) .
C21 H21 0.9500 .
C22 N11 1.364(14) .
C22 H22 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C47 C49 1.528(18) .
C47 C48 1.562(19) .
C47 C50 1.563(18) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C40D H40D 0.9800 .
C40D H40E 0.9800 .
C40D H40F 0.9800 .
C41D H41D 0.9800 .
C41D H41E 0.9800 .
C41D H41F 0.9800 .
C42D H42D 0.9800 .
C42D H42E 0.9800 .
C42D H42F 0.9800 .
C43 C45 1.496(16) .
C43 C46D 1.525(18) .
C43 C44 1.528(15) .
C43 C44D 1.533(19) .
C43 C46 1.609(16) .
C43 C45D 1.635(18) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C44D H44D 0.9800 .
C44D H44E 0.9800 .
C44D H44F 0.9800 .
C45D H45D 0.9800 .
C45D H45E 0.9800 .
C45D H45F 0.9800 .
C46D H46D 0.9800 .
C46D H46E 0.9800 .
C46D H46F 0.9800 .
C1S O1S 1.45(3) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
N1 C1 1.196(15) 5_667
N6 N7 1.383(15) .
N4 N5 1.391(16) .
N8 N9 1.418(14) .
O1S H1S 0.8400 .
