#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:51:17 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171056 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/23/7222398.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_7222398
loop_
_publ_author_name
'Bovill, Sally M.'
'Saines, Paul J.'
_publ_section_title
;
 Structure and magnetic properties of the AB(HCO2)3(A = Rb+or Cs+, B =
 Mn2+, Co2+or Ni2+) frameworks: probing the effect of size on the phase
 evolution of the ternary formates
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8319
_journal_paper_doi               10.1039/C5CE01628B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C109 H94 Co2 F36 Fe4 N12 O4.5 P6'
_chemical_formula_sum            'C109 H94 Co2 F36 Fe4 N12 O4.5 P6'
_chemical_formula_weight         2855.06
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-08-03 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                81.4130
_cell_angle_beta                 75.4810
_cell_angle_gamma                71.4120
_cell_formula_units_Z            1
_cell_length_a                   12.6886
_cell_length_b                   13.1123
_cell_length_c                   19.4242
_cell_measurement_reflns_used    22694
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.06
_cell_volume                     2956.836
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  unknown
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.019
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1922P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.3503
_reflns_number_gt                6276
_reflns_number_total             13536
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5ce01628b2.cif
_cod_data_source_block           140627
_cod_depositor_comments
'Adding full bibliography for 7222397--7222398.cif.'
_cod_original_cell_volume        2956.8357
_cod_database_code               7222398
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.68694(8) 0.19554(8) 0.69295(5) 0.0380(3) Uani 1 2 d .
Fe1 Fe 0.76560(13) 0.19322(12) 1.05781(7) 0.0692(4) Uani 1 2 d .
Fe2 Fe 0.38415(9) 0.26694(8) 0.40487(6) 0.0424(3) Uani 1 2 d .
P1 P 1.3721(3) 0.2325(3) 0.98131(16) 0.0838(9) Uani 1 2 d .
P2 P 1.16325(18) 1.00860(19) 0.68712(11) 0.0503(5) Uani 1 2 d .
P3 P 1.14019(17) 0.59664(18) 0.60582(12) 0.0506(5) Uani 1 2 d .
F1 F 1.4411(17) 0.1120(10) 0.9908(5) 0.279(10) Uani 1 2 d .
F2 F 1.4804(9) 0.2649(17) 0.9629(6) 0.253(9) Uani 1 2 d .
F3 F 1.3570(7) 0.2437(6) 1.0624(3) 0.111(2) Uani 1 2 d .
F4 F 1.2985(9) 0.3466(7) 0.9712(5) 0.157(4) Uani 1 2 d .
F5 F 1.2732(17) 0.1872(14) 0.9997(7) 0.266(9) Uani 1 2 d .
F6 F 1.3914(9) 0.2209(6) 0.8993(4) 0.132(3) Uani 1 2 d .
F7 F 1.2747(4) 1.0152(5) 0.6283(3) 0.0699(15) Uani 1 2 d .
F8 F 1.1654(5) 1.1081(5) 0.7232(4) 0.0847(18) Uani 1 2 d .
F9 F 1.2436(4) 0.9295(4) 0.7366(2) 0.0565(12) Uani 1 2 d .
F10 F 1.0525(4) 0.9999(5) 0.7457(3) 0.0774(17) Uani 1 2 d .
F11 F 1.1632(4) 0.9073(4) 0.6505(3) 0.0586(12) Uani 1 2 d .
F12 F 1.0844(4) 1.0879(4) 0.6375(3) 0.0649(13) Uani 1 2 d .
F13 F 1.2665(4) 0.5676(4) 0.5578(3) 0.0644(14) Uani 1 2 d .
F14 F 1.1093(4) 0.7027(4) 0.5543(3) 0.0666(14) Uani 1 2 d .
F15 F 1.1769(5) 0.6597(4) 0.6541(3) 0.0733(15) Uani 1 2 d .
F16 F 1.0146(4) 0.6258(6) 0.6514(3) 0.100(2) Uani 1 2 d .
F17 F 1.1753(5) 0.4890(4) 0.6567(3) 0.0661(14) Uani 1 2 d .
F18 F 1.1071(5) 0.5302(5) 0.5552(3) 0.0808(17) Uani 1 2 d .
O1 O 0.9952(13) 0.3358(13) 0.8726(6) 0.084(5) Uani 0.5 2 d .
O2 O 0.7745(8) 0.8465(8) 0.7681(5) 0.110(3) Uani 1 2 d .
O3 O 1.3088(17) 1.2550(17) 0.6455(12) 0.124(7) Uani 0.5 2 d .
O4 O 0.713(3) 0.473(3) 0.819(4) 0.22(3) Uani 0.25 2 d .
N1 N 0.8020(5) 0.2709(5) 0.6701(3) 0.0414(14) Uani 1 2 d .
N2 N 0.7382(5) 0.1551(5) 0.7764(3) 0.0432(14) Uani 1 2 d .
N3 N 0.5892(5) 0.1077(5) 0.7379(3) 0.0424(14) Uani 1 2 d .
N4 N 0.7897(5) 0.0791(5) 0.6364(3) 0.0377(13) Uani 1 2 d .
N5 N 0.6312(5) 0.2392(4) 0.6107(3) 0.0393(14) Uani 1 2 d .
N6 N 0.5655(5) 0.3249(5) 0.7266(3) 0.0414(14) Uani 1 2 d .
C1 C 0.8322(7) 0.3275(6) 0.6096(4) 0.0477(18) Uani 1 2 d .
C2 C 0.9176(7) 0.3779(7) 0.6001(5) 0.053(2) Uani 1 2 d .
C3 C 0.9701(7) 0.3689(7) 0.6563(5) 0.057(2) Uani 1 2 d .
C4 C 0.9387(7) 0.3116(7) 0.7187(4) 0.053(2) Uani 1 2 d .
C5 C 0.8562(6) 0.2624(6) 0.7249(4) 0.0403(16) Uani 1 2 d .
C6 C 0.8171(6) 0.1964(6) 0.7880(4) 0.0397(16) Uani 1 2 d .
C7 C 0.8480(7) 0.1771(7) 0.8518(4) 0.0491(18) Uani 1 2 d .
C8 C 0.7997(7) 0.1142(7) 0.9064(5) 0.052(2) Uani 1 2 d .
C9 C 0.7193(7) 0.0701(6) 0.8939(4) 0.0454(17) Uani 1 2 d .
C10 C 0.6902(7) 0.0928(6) 0.8285(4) 0.0454(17) Uani 1 2 d .
C11 C 0.6044(7) 0.0616(7) 0.8038(4) 0.0465(18) Uani 1 2 d .
C12 C 0.5425(8) -0.0053(7) 0.8437(4) 0.055(2) Uani 1 2 d .
C13 C 0.4605(8) -0.0237(8) 0.8146(5) 0.064(2) Uani 1 2 d .
C14 C 0.4438(7) 0.0223(7) 0.7485(5) 0.060(2) Uani 1 2 d .
C15 C 0.5104(7) 0.0876(6) 0.7115(5) 0.0482(18) Uani 1 2 d .
C16 C 0.8296(8) 0.0937(8) 0.9760(4) 0.061(2) Uani 1 2 d .
C17 C 0.9164(8) 0.1258(7) 0.9937(5) 0.061(2) Uani 1 2 d .
C18 C 0.9203(10) 0.0888(9) 1.0663(5) 0.076(3) Uani 1 2 d .
C19 C 0.8375(10) 0.0372(9) 1.0925(5) 0.077(3) Uani 1 2 d .
C20 C 0.7818(9) 0.0387(9) 1.0381(4) 0.069(3) Uani 1 2 d .
C21 C 0.6469(11) 0.3330(8) 1.0320(6) 0.082(3) Uani 1 2 d .
C22 C 0.7447(12) 0.3553(10) 1.0429(8) 0.098(4) Uani 1 2 d .
C23 C 0.7585(12) 0.3144(11) 1.1142(8) 0.105(5) Uani 1 2 d .
C24 C 0.6663(10) 0.2699(10) 1.1439(6) 0.082(3) Uani 1 2 d .
C25 C 0.6013(10) 0.2799(9) 1.0937(6) 0.079(3) Uani 1 2 d .
C26 C 0.8725(6) -0.0037(6) 0.6568(4) 0.0406(16) Uani 1 2 d .
C27 C 0.9383(6) -0.0858(6) 0.6132(4) 0.0401(16) Uani 1 2 d .
C28 C 0.9187(6) -0.0802(6) 0.5459(4) 0.0402(16) Uani 1 2 d .
C29 C 0.8364(6) 0.0043(6) 0.5226(4) 0.0410(16) Uani 1 2 d .
C30 C 0.7726(6) 0.0839(5) 0.5694(4) 0.0364(15) Uani 1 2 d .
C31 C 0.6798(6) 0.1781(5) 0.5532(4) 0.0355(14) Uani 1 2 d .
C32 C 0.6383(6) 0.2073(5) 0.4923(4) 0.0355(15) Uani 1 2 d .
C33 C 0.5449(6) 0.2998(5) 0.4878(4) 0.0364(15) Uani 1 2 d .
C34 C 0.4978(6) 0.3615(5) 0.5485(4) 0.0371(15) Uani 1 2 d .
C35 C 0.5434(5) 0.3285(5) 0.6083(4) 0.0359(15) Uani 1 2 d .
C36 C 0.5040(6) 0.3766(6) 0.6768(4) 0.0407(16) Uani 1 2 d .
C37 C 0.4123(6) 0.4667(6) 0.6918(4) 0.0427(17) Uani 1 2 d .
C38 C 0.3818(7) 0.5043(6) 0.7596(5) 0.0494(19) Uani 1 2 d .
C39 C 0.4436(7) 0.4498(6) 0.8094(4) 0.0489(19) Uani 1 2 d .
C40 C 0.5340(6) 0.3600(6) 0.7927(4) 0.0445(17) Uani 1 2 d .
C41 C 0.4968(6) 0.3325(6) 0.4262(4) 0.0393(16) Uani 1 2 d .
C42 C 0.5434(6) 0.2820(6) 0.3573(4) 0.0431(17) Uani 1 2 d .
C43 C 0.4655(7) 0.3317(7) 0.3127(4) 0.0502(19) Uani 1 2 d .
C44 C 0.3741(6) 0.4144(6) 0.3503(4) 0.0443(17) Uani 1 2 d .
C45 C 0.3919(6) 0.4152(6) 0.4184(4) 0.0463(18) Uani 1 2 d .
C46 C 0.3538(8) 0.1560(7) 0.4873(5) 0.061(2) Uani 1 2 d .
C47 C 0.3986(8) 0.1068(7) 0.4220(5) 0.057(2) Uani 1 2 d .
C48 C 0.3256(7) 0.1571(7) 0.3762(5) 0.056(2) Uani 1 2 d .
C49 C 0.2323(7) 0.2389(7) 0.4108(5) 0.057(2) Uani 1 2 d .
C50 C 0.2521(8) 0.2354(8) 0.4809(6) 0.066(2) Uani 1 2 d .
C51 C 1.079(3) 0.3608(17) 0.8606(14) 0.089(8) Uani 0.5 2 d .
C52 C 1.187(3) 0.309(2) 0.8150(16) 0.112(11) Uani 0.5 2 d .
C53 C 1.103(2) 0.4582(19) 0.8698(18) 0.118(11) Uani 0.5 2 d .
C54 C 0.7987(15) 0.6552(12) 0.7951(9) 0.144(7) Uani 1 2 d .
C55 C 0.8307(13) 0.7615(12) 0.7945(7) 0.103(4) Uani 1 2 d .
C56 C 0.9327(14) 0.7670(13) 0.8214(9) 0.128(6) Uani 1 2 d .
H1 H 0.79478 0.33399 0.57184 0.0573 Uiso 1 2 calc R
H2 H 0.93891 0.41724 0.55644 0.0633 Uiso 1 2 calc R
H3 H 1.02807 0.40246 0.65138 0.0688 Uiso 1 2 calc R
H4 H 0.97384 0.30606 0.75748 0.0636 Uiso 1 2 calc R
H7 H 0.90308 0.20692 0.85911 0.0590 Uiso 1 2 calc R
H9 H 0.68578 0.02536 0.92994 0.0545 Uiso 1 2 calc R
H12 H 0.55527 -0.03748 0.88923 0.0657 Uiso 1 2 calc R
H13 H 0.41599 -0.06857 0.84081 0.0766 Uiso 1 2 calc R
H14 H 0.38823 0.00997 0.72854 0.0717 Uiso 1 2 calc R
H15 H 0.49957 0.11922 0.66555 0.0579 Uiso 1 2 calc R
H17 H 0.96699 0.16551 0.96071 0.0737 Uiso 1 2 calc R
H18 H 0.97339 0.0988 1.09329 0.0910 Uiso 1 2 calc R
H19 H 0.81948 0.00465 1.14233 0.0922 Uiso 1 2 calc R
H20 H 0.71756 0.00766 1.04295 0.0829 Uiso 1 2 calc R
H21 H 0.61821 0.35031 0.9869 0.0983 Uiso 1 2 calc R
H22 H 0.79536 0.39163 1.00689 0.1171 Uiso 1 2 calc R
H23 H 0.81763 0.31901 1.13834 0.1258 Uiso 1 2 calc R
H24 H 0.65172 0.23458 1.19322 0.0989 Uiso 1 2 calc R
H25 H 0.53311 0.25359 1.10109 0.0951 Uiso 1 2 calc R
H26 H 0.88665 -0.00612 0.70288 0.0487 Uiso 1 2 calc R
H27 H 0.99539 -0.14458 0.62931 0.0481 Uiso 1 2 calc R
H28 H 0.96293 -0.13581 0.51517 0.0482 Uiso 1 2 calc R
H29 H 0.82322 0.0087 0.47612 0.0492 Uiso 1 2 calc R
H32 H 0.67279 0.16466 0.45258 0.0426 Uiso 1 2 calc R
H34 H 0.43528 0.42499 0.54779 0.0445 Uiso 1 2 calc R
H37 H 0.37027 0.50262 0.6565 0.0512 Uiso 1 2 calc R
H38 H 0.3192 0.56676 0.77106 0.0593 Uiso 1 2 calc R
H39 H 0.42366 0.4746 0.85578 0.0587 Uiso 1 2 calc R
H40 H 0.57495 0.32194 0.82809 0.0534 Uiso 1 2 calc R
H42 H 0.61511 0.22145 0.34532 0.0518 Uiso 1 2 calc R
H43 H 0.47278 0.31258 0.26344 0.0603 Uiso 1 2 calc R
H44 H 0.30682 0.46191 0.33148 0.0532 Uiso 1 2 calc R
H45 H 0.34 0.46365 0.45588 0.0556 Uiso 1 2 calc R
H46 H 0.38812 0.13693 0.53024 0.0726 Uiso 1 2 calc R
H47 H 0.47065 0.04657 0.41053 0.0688 Uiso 1 2 calc R
H48 H 0.33735 0.13865 0.32617 0.0670 Uiso 1 2 calc R
H49 H 0.16597 0.28698 0.39127 0.0690 Uiso 1 2 calc R
H50 H 0.20218 0.28423 0.5187 0.0796 Uiso 1 2 calc R
H52A H 1.24248 0.34709 0.81474 0.1343 Uiso 0.5 2 calc R
H52B H 1.21515 0.23382 0.83302 0.1343 Uiso 0.5 2 calc R
H52C H 1.17689 0.31171 0.76633 0.1343 Uiso 0.5 2 calc R
H53A H 1.18489 0.44899 0.85337 0.1416 Uiso 0.5 2 calc R
H53B H 1.06092 0.51914 0.84196 0.1416 Uiso 0.5 2 calc R
H53C H 1.07953 0.4724 0.92038 0.1416 Uiso 0.5 2 calc R
H54A H 0.85076 0.59501 0.81767 0.1729 Uiso 1 2 calc R
H54B H 0.72036 0.66398 0.82206 0.1729 Uiso 1 2 calc R
H54C H 0.80515 0.64032 0.74605 0.1729 Uiso 1 2 calc R
H56A H 0.97082 0.69526 0.8411 0.1531 Uiso 1 2 calc R
H56B H 0.98636 0.79102 0.78162 0.1531 Uiso 1 2 calc R
H56C H 0.90586 0.81801 0.85849 0.1531 Uiso 1 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 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_publ_flag
N1 Co1 N2 82.6(3) yes
N1 Co1 N3 164.7(3) yes
N1 Co1 N4 90.4(3) yes
N1 Co1 N5 97.9(3) yes
N1 Co1 N6 92.5(3) yes
N2 Co1 N3 82.1(3) yes
N2 Co1 N4 99.6(3) yes
N2 Co1 N5 178.2(2) yes
N2 Co1 N6 96.2(3) yes
N3 Co1 N4 91.2(3) yes
N3 Co1 N5 97.3(3) yes
N3 Co1 N6 90.1(3) yes
N4 Co1 N5 82.2(2) yes
N4 Co1 N6 164.2(3) yes
N5 Co1 N6 82.0(3) yes
C16 Fe1 C17 41.2(5) yes
C16 Fe1 C18 69.0(4) yes
C16 Fe1 C19 68.1(4) yes
C16 Fe1 C20 40.3(4) yes
C16 Fe1 C21 111.8(4) yes
C16 Fe1 C22 122.9(5) yes
C16 Fe1 C23 155.4(5) yes
C16 Fe1 C24 163.1(5) yes
C16 Fe1 C25 128.0(5) yes
C17 Fe1 C18 41.3(4) yes
C17 Fe1 C19 68.0(4) yes
C17 Fe1 C20 68.0(4) yes
C17 Fe1 C21 125.1(4) yes
C17 Fe1 C22 105.0(5) yes
C17 Fe1 C23 116.7(5) yes
C17 Fe1 C24 153.8(5) yes
C17 Fe1 C25 162.6(4) yes
C18 Fe1 C19 39.6(5) yes
C18 Fe1 C20 67.4(5) yes
C18 Fe1 C21 159.1(5) yes
C18 Fe1 C22 120.0(6) yes
C18 Fe1 C23 101.0(6) yes
C18 Fe1 C24 118.4(5) yes
C18 Fe1 C25 156.0(4) yes
C19 Fe1 C20 40.1(5) yes
C19 Fe1 C21 161.3(5) yes
C19 Fe1 C22 155.7(6) yes
C19 Fe1 C23 119.1(5) yes
C19 Fe1 C24 107.1(4) yes
C19 Fe1 C25 124.6(5) yes
C20 Fe1 C21 127.6(5) yes
C20 Fe1 C22 160.9(5) yes
C20 Fe1 C23 157.6(5) yes
C20 Fe1 C24 125.8(5) yes
C20 Fe1 C25 112.8(5) yes
C21 Fe1 C22 40.9(6) yes
C21 Fe1 C23 69.5(6) yes
C21 Fe1 C24 67.3(5) yes
C21 Fe1 C25 39.6(4) yes
C22 Fe1 C23 41.5(6) yes
C22 Fe1 C24 68.3(5) yes
C22 Fe1 C25 68.3(5) yes
C23 Fe1 C24 41.4(6) yes
C23 Fe1 C25 69.7(6) yes
C24 Fe1 C25 40.4(5) yes
C41 Fe2 C42 42.5(3) yes
C41 Fe2 C43 70.0(4) yes
C41 Fe2 C44 69.2(3) yes
C41 Fe2 C45 41.7(3) yes
C41 Fe2 C46 107.6(4) yes
C41 Fe2 C47 123.2(4) yes
C41 Fe2 C48 158.9(3) yes
C41 Fe2 C49 158.9(3) yes
C41 Fe2 C50 123.0(4) yes
C42 Fe2 C43 40.4(3) yes
C42 Fe2 C44 68.6(3) yes
C42 Fe2 C45 69.8(3) yes
C42 Fe2 C46 124.1(3) yes
C42 Fe2 C47 107.6(3) yes
C42 Fe2 C48 121.6(3) yes
C42 Fe2 C49 156.8(4) yes
C42 Fe2 C50 160.5(4) yes
C43 Fe2 C44 41.2(3) yes
C43 Fe2 C45 69.0(3) yes
C43 Fe2 C46 159.2(3) yes
C43 Fe2 C47 122.4(3) yes
C43 Fe2 C48 106.4(4) yes
C43 Fe2 C49 120.8(4) yes
C43 Fe2 C50 158.4(4) yes
C44 Fe2 C45 40.1(3) yes
C44 Fe2 C46 158.8(3) yes
C44 Fe2 C47 158.6(4) yes
C44 Fe2 C48 122.5(4) yes
C44 Fe2 C49 106.1(3) yes
C44 Fe2 C50 123.0(3) yes
C45 Fe2 C46 123.7(4) yes
C45 Fe2 C47 160.3(4) yes
C45 Fe2 C48 158.0(3) yes
C45 Fe2 C49 121.6(3) yes
C45 Fe2 C50 108.1(4) yes
C46 Fe2 C47 40.6(4) yes
C46 Fe2 C48 68.0(4) yes
C46 Fe2 C49 68.9(4) yes
C46 Fe2 C50 39.9(4) yes
C47 Fe2 C48 40.1(4) yes
C47 Fe2 C49 68.6(4) yes
C47 Fe2 C50 67.4(4) yes
C48 Fe2 C49 40.8(3) yes
C48 Fe2 C50 67.7(4) yes
C49 Fe2 C50 41.1(4) yes
F1 P1 F2 90.6(10) yes
F1 P1 F3 90.1(5) yes
F1 P1 F4 175.9(10) yes
F1 P1 F5 82.8(10) yes
F1 P1 F6 89.3(5) yes
F2 P1 F3 91.8(6) yes
F2 P1 F4 93.2(8) yes
F2 P1 F5 173.4(10) yes
F2 P1 F6 86.5(6) yes
F3 P1 F4 91.4(5) yes
F3 P1 F5 88.8(7) yes
F3 P1 F6 178.2(6) yes
F4 P1 F5 93.4(8) yes
F4 P1 F6 89.3(5) yes
F5 P1 F6 92.8(7) yes
F7 P2 F8 90.8(3) yes
F7 P2 F9 88.9(3) yes
F7 P2 F10 179.0(4) yes
F7 P2 F11 88.5(3) yes
F7 P2 F12 90.6(3) yes
F8 P2 F9 89.4(3) yes
F8 P2 F10 90.1(4) yes
F8 P2 F11 179.1(3) yes
F8 P2 F12 90.3(3) yes
F9 P2 F10 90.7(3) yes
F9 P2 F11 90.0(3) yes
F9 P2 F12 179.4(3) yes
F10 P2 F11 90.6(3) yes
F10 P2 F12 89.8(3) yes
F11 P2 F12 90.3(3) yes
F13 P3 F14 88.1(3) yes
F13 P3 F15 89.5(3) yes
F13 P3 F16 178.6(4) yes
F13 P3 F17 90.2(3) yes
F13 P3 F18 88.6(3) yes
F14 P3 F15 90.1(3) yes
F14 P3 F16 91.0(3) yes
F14 P3 F17 178.3(3) yes
F14 P3 F18 90.3(3) yes
F15 P3 F16 91.6(4) yes
F15 P3 F17 89.6(3) yes
F15 P3 F18 178.0(3) yes
F16 P3 F17 90.7(3) yes
F16 P3 F18 90.3(4) yes
F17 P3 F18 90.0(3) yes
Co1 N1 C1 127.9(6) yes
Co1 N1 C5 113.4(5) yes
C1 N1 C5 118.7(8) yes
Co1 N2 C6 119.5(5) yes
Co1 N2 C10 120.3(6) yes
C6 N2 C10 119.9(7) yes
Co1 N3 C11 114.6(6) yes
Co1 N3 C15 127.3(5) yes
C11 N3 C15 118.2(7) yes
Co1 N4 C26 126.9(5) yes
Co1 N4 C30 114.7(4) yes
C26 N4 C30 118.4(6) yes
Co1 N5 C31 119.1(4) yes
Co1 N5 C35 120.0(5) yes
C31 N5 C35 120.9(7) yes
Co1 N6 C36 112.8(5) yes
Co1 N6 C40 127.3(5) yes
C36 N6 C40 119.6(6) yes
N1 C1 C2 121.9(8) yes
C1 C2 C3 118.2(8) yes
C2 C3 C4 120.1(9) yes
C3 C4 C5 119.4(9) yes
N1 C5 C4 121.6(7) yes
N1 C5 C6 113.6(7) yes
C4 C5 C6 124.8(8) yes
N2 C6 C5 110.7(7) yes
N2 C6 C7 120.9(7) yes
C5 C6 C7 128.4(8) yes
C6 C7 C8 120.4(9) yes
C7 C8 C9 118.6(8) yes
C7 C8 C16 121.7(10) yes
C9 C8 C16 119.7(8) yes
C8 C9 C10 118.8(7) yes
N2 C10 C9 121.4(9) yes
N2 C10 C11 109.5(7) yes
C9 C10 C11 129.1(7) yes
N3 C11 C10 113.4(7) yes
N3 C11 C12 122.6(9) yes
C10 C11 C12 124.0(8) yes
C11 C12 C13 117.6(8) yes
C12 C13 C14 120.6(9) yes
C13 C14 C15 118.2(10) yes
N3 C15 C14 122.8(8) yes
Fe1 C16 C8 126.9(6) yes
Fe1 C16 C17 68.1(5) yes
Fe1 C16 C20 70.2(6) yes
C8 C16 C17 125.3(8) yes
C8 C16 C20 128.2(11) yes
C17 C16 C20 106.5(9) yes
Fe1 C17 C16 70.7(5) yes
Fe1 C17 C18 70.2(5) yes
C16 C17 C18 107.9(9) yes
Fe1 C18 C17 68.5(5) yes
Fe1 C18 C19 70.6(6) yes
C17 C18 C19 107.8(11) yes
Fe1 C19 C18 69.8(6) yes
Fe1 C19 C20 70.4(6) yes
C18 C19 C20 109.1(9) yes
Fe1 C20 C16 69.5(6) yes
Fe1 C20 C19 69.5(7) yes
C16 C20 C19 108.7(11) yes
Fe1 C21 C22 69.0(7) yes
Fe1 C21 C25 69.2(6) yes
C22 C21 C25 108.4(12) yes
Fe1 C22 C21 70.1(7) yes
Fe1 C22 C23 68.8(8) yes
C21 C22 C23 108.1(12) yes
Fe1 C23 C22 69.7(9) yes
Fe1 C23 C24 68.5(9) yes
C22 C23 C24 104.8(14) yes
Fe1 C24 C23 70.0(7) yes
Fe1 C24 C25 70.7(6) yes
C23 C24 C25 110.4(11) yes
Fe1 C25 C21 71.2(6) yes
Fe1 C25 C24 68.9(6) yes
C21 C25 C24 108.2(12) yes
N4 C26 C27 122.4(7) yes
C26 C27 C28 118.3(6) yes
C27 C28 C29 120.9(7) yes
C28 C29 C30 117.9(7) yes
N4 C30 C29 122.0(6) yes
N4 C30 C31 113.3(6) yes
C29 C30 C31 124.6(7) yes
N5 C31 C30 110.7(6) yes
N5 C31 C32 120.2(5) yes
C30 C31 C32 129.1(6) yes
C31 C32 C33 120.8(6) yes
C32 C33 C34 117.2(7) yes
C32 C33 C41 123.1(6) yes
C34 C33 C41 119.8(6) yes
C33 C34 C35 119.5(6) yes
N5 C35 C34 121.4(7) yes
N5 C35 C36 110.5(6) yes
C34 C35 C36 128.0(6) yes
N6 C36 C35 114.7(5) yes
N6 C36 C37 121.2(7) yes
C35 C36 C37 124.1(7) yes
C36 C37 C38 118.9(7) yes
C37 C38 C39 119.0(6) yes
C38 C39 C40 120.5(8) yes
N6 C40 C39 120.8(7) yes
Fe2 C41 C33 123.2(5) yes
Fe2 C41 C42 69.7(5) yes
Fe2 C41 C45 69.2(5) yes
C33 C41 C42 125.4(6) yes
C33 C41 C45 128.4(6) yes
C42 C41 C45 106.1(7) yes
Fe2 C42 C41 67.9(4) yes
Fe2 C42 C43 69.1(5) yes
C41 C42 C43 107.5(6) yes
Fe2 C43 C42 70.5(4) yes
Fe2 C43 C44 69.5(4) yes
C42 C43 C44 108.3(7) yes
Fe2 C44 C43 69.3(4) yes
Fe2 C44 C45 69.6(4) yes
C43 C44 C45 109.2(7) yes
Fe2 C45 C41 69.1(5) yes
Fe2 C45 C44 70.3(5) yes
C41 C45 C44 108.8(6) yes
Fe2 C46 C47 69.2(5) yes
Fe2 C46 C50 70.0(5) yes
C47 C46 C50 107.3(9) yes
Fe2 C47 C46 70.2(5) yes
Fe2 C47 C48 69.3(5) yes
C46 C47 C48 108.2(7) yes
Fe2 C48 C47 70.5(6) yes
Fe2 C48 C49 70.7(6) yes
C47 C48 C49 109.9(9) yes
Fe2 C49 C48 68.4(6) yes
Fe2 C49 C50 69.3(6) yes
C48 C49 C50 104.9(8) yes
Fe2 C50 C46 70.1(5) yes
Fe2 C50 C49 69.6(5) yes
C46 C50 C49 109.7(8) yes
O1 C51 C52 127(3) yes
O1 C51 C53 133(2) yes
C52 C51 C53 98(3) yes
O2 C55 C54 119.0(16) yes
O2 C55 C56 116.6(15) yes
C54 C55 C56 124.3(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 1.942(7) yes
Co1 N2 1.839(7) yes
Co1 N3 1.922(7) yes
Co1 N4 1.937(5) yes
Co1 N5 1.848(7) yes
Co1 N6 1.959(5) yes
Fe1 C16 2.046(9) yes
Fe1 C17 2.012(8) yes
Fe1 C18 2.034(11) yes
Fe1 C19 2.044(10) yes
Fe1 C20 2.055(12) yes
Fe1 C21 2.055(10) yes
Fe1 C22 2.041(13) yes
Fe1 C23 2.028(17) yes
Fe1 C24 2.008(11) yes
Fe1 C25 2.030(10) yes
Fe2 C41 2.034(9) yes
Fe2 C42 2.059(8) yes
Fe2 C43 2.042(8) yes
Fe2 C44 2.044(7) yes
Fe2 C45 2.035(9) yes
Fe2 C46 2.045(9) yes
Fe2 C47 2.032(9) yes
Fe2 C48 2.016(11) yes
Fe2 C49 2.047(10) yes
Fe2 C50 2.043(10) yes
P1 F1 1.552(12) yes
P1 F2 1.509(17) yes
P1 F3 1.562(8) yes
P1 F4 1.504(8) yes
P1 F5 1.50(2) yes
P1 F6 1.573(8) yes
P2 F7 1.597(5) yes
P2 F8 1.581(8) yes
P2 F9 1.599(5) yes
P2 F10 1.595(5) yes
P2 F11 1.597(6) yes
P2 F12 1.591(5) yes
P3 F13 1.597(5) yes
P3 F14 1.589(5) yes
P3 F15 1.574(7) yes
P3 F16 1.573(5) yes
P3 F17 1.603(5) yes
P3 F18 1.611(8) yes
O1 C51 1.17(4) yes
O2 C55 1.232(16) yes
N1 C1 1.331(9) yes
N1 C5 1.379(11) yes
N2 C6 1.358(12) yes
N2 C10 1.350(10) yes
N3 C11 1.363(10) yes
N3 C15 1.342(12) yes
N4 C26 1.339(8) yes
N4 C30 1.361(10) yes
N5 C31 1.369(9) yes
N5 C35 1.340(8) yes
N6 C36 1.360(10) yes
N6 C40 1.350(10) yes
C1 C2 1.402(14) yes
C2 C3 1.387(15) yes
C3 C4 1.367(12) yes
C4 C5 1.367(13) yes
C5 C6 1.466(10) yes
C6 C7 1.358(12) yes
C7 C8 1.383(11) yes
C8 C9 1.406(14) yes
C8 C16 1.459(13) yes
C9 C10 1.374(12) yes
C10 C11 1.480(14) yes
C11 C12 1.385(13) yes
C12 C13 1.400(16) yes
C13 C14 1.371(14) yes
C14 C15 1.391(13) yes
C16 C17 1.427(17) yes
C16 C20 1.413(13) yes
C17 C18 1.428(14) yes
C18 C19 1.380(18) yes
C19 C20 1.405(17) yes
C21 C22 1.43(2) yes
C21 C25 1.384(16) yes
C22 C23 1.44(2) yes
C23 C24 1.43(2) yes
C24 C25 1.395(19) yes
C26 C27 1.386(10) yes
C27 C28 1.378(12) yes
C28 C29 1.368(9) yes
C29 C30 1.395(10) yes
C30 C31 1.467(9) yes
C31 C32 1.369(11) yes
C32 C33 1.410(8) yes
C33 C34 1.423(10) yes
C33 C41 1.427(11) yes
C34 C35 1.379(11) yes
C35 C36 1.462(10) yes
C36 C37 1.375(9) yes
C37 C38 1.394(12) yes
C38 C39 1.371(12) yes
C39 C40 1.368(9) yes
C41 C42 1.482(10) yes
C41 C45 1.449(10) yes
C42 C43 1.416(12) yes
C43 C44 1.436(10) yes
C44 C45 1.398(12) yes
C46 C47 1.413(13) yes
C46 C50 1.396(12) yes
C47 C48 1.389(14) yes
C48 C49 1.418(11) yes
C49 C50 1.436(15) yes
C51 C52 1.45(4) yes
C51 C53 1.45(4) yes
C54 C55 1.57(3) yes
C55 C56 1.54(3) yes
