#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/06/7200684.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_7200684
loop_
_publ_author_name
'Yang, Weiting'
'Li, Jiyang'
'Pan, Qinhe'
'Xing, Hongzhu'
'Chen, Yan'
'Yu, Jihong'
'Xu, Ruren'
_publ_section_title
;
 Synthesis, structure and magnetic property of a new organo-templated
 mixed-valent iron(ii, iii) borophosphate
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4523
_journal_paper_doi               10.1039/b820130g
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety
'B4 Fe2 P7 O26 (OH)4, (C4 N3 H16) (C4 N3 H15)0.5'
_chemical_formula_sum            'C6 H27.5 B4 Fe2 N4.5 O30 P7'
_chemical_formula_weight         1014.55
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                102.510(2)
_cell_angle_beta                 92.343(2)
_cell_angle_gamma                100.403(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9568(3)
_cell_length_b                   9.8717(3)
_cell_length_c                   17.9905(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.15
_cell_volume                     1522.10(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11183
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+2.0586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                5703
_reflns_number_total             7505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820130g.txt
_cod_data_source_block           FeBPO-CJ28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C6 H27.50 B4 Fe2 N4.50 O30 P7'
_cod_database_code               7200684
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.81263(6) 0.73365(5) 0.36089(3) 0.01079(12) Uani 1 1 d . . .
Fe2 Fe 1.34922(6) 1.13455(5) 0.29687(3) 0.01020(12) Uani 1 1 d . . .
P1 P 1.00277(10) 0.49873(10) 0.27921(5) 0.01139(19) Uani 1 1 d . . .
P2 P 0.56393(10) 0.43593(9) 0.30376(5) 0.01011(18) Uani 1 1 d . . .
P3 P 1.00724(10) 0.96776(10) 0.28283(5) 0.01192(19) Uani 1 1 d . . .
P4 P 0.54796(11) 0.87454(10) 0.29949(5) 0.01217(19) Uani 1 1 d . . .
P5 P 1.21031(11) 1.27083(10) 0.45310(5) 0.0136(2) Uani 1 1 d . . .
P6 P 0.74579(12) 0.60984(11) 0.06678(6) 0.0180(2) Uani 1 1 d . . .
P7 P 1.30706(12) 1.18908(11) 0.12745(5) 0.0156(2) Uani 1 1 d . . .
B1 B 0.7559(5) 0.7904(4) 0.2000(2) 0.0117(8) Uani 1 1 d . . .
B2 B 0.7501(4) 0.5301(4) 0.1990(2) 0.0109(7) Uani 1 1 d . . .
B3 B 1.0563(4) 1.2605(4) 0.3180(2) 0.0112(7) Uani 1 1 d . . .
B4 B 1.2614(4) 1.3946(4) 0.2480(2) 0.0101(7) Uani 1 1 d . . .
O1 O 1.4375(4) 1.2269(4) 0.07475(18) 0.0336(8) Uani 1 1 d . . .
H1 H 1.4066 1.2676 0.0438 0.080 Uiso 1 1 calc . . .
O2 O 1.1719(4) 1.0946(3) 0.07996(19) 0.0349(8) Uani 1 1 d . . .
O3 O 1.3100(4) 1.4221(3) 0.48354(17) 0.0322(8) Uani 1 1 d . . .
H3 H 1.3437 1.4529 0.4475 0.080 Uiso 1 1 calc . . .
O4 O 0.9056(3) 0.6254(4) 0.04442(18) 0.0302(7) Uani 1 1 d . . .
O5 O 0.6304(3) 0.5631(3) -0.00338(16) 0.0258(7) Uani 1 1 d . . .
H5 H 0.6435 0.6223 -0.0294 0.080 Uiso 1 1 calc . . .
O6 O 0.9903(3) 0.6167(3) 0.34476(15) 0.0194(6) Uani 1 1 d . . .
O7 O 0.4095(3) 0.7495(3) 0.26980(18) 0.0265(7) Uani 1 1 d . . .
H7 H 0.4405 0.6753 0.2572 0.080 Uiso 1 1 calc . . .
O8 O 0.8519(3) 0.7865(3) 0.48144(14) 0.0184(6) Uani 1 1 d . . .
O9 O 1.2687(3) 1.3347(3) 0.16622(15) 0.0218(6) Uani 1 1 d . . .
O10 O 1.0746(3) 1.2911(3) 0.40196(15) 0.0225(6) Uani 1 1 d . . .
O11 O 1.1673(3) 0.5042(3) 0.25431(15) 0.0138(5) Uani 1 1 d . . .
O12 O 0.9679(3) 1.1172(3) 0.28749(16) 0.0181(6) Uani 1 1 d . . .
O13 O 0.7077(3) 0.4980(3) 0.11588(14) 0.0148(5) Uani 1 1 d . . .
O14 O 0.9541(3) 0.3503(3) 0.29594(15) 0.0150(5) Uani 1 1 d . . .
O15 O 1.3014(3) 1.1746(3) 0.40528(15) 0.0190(6) Uani 1 1 d . . .
O16 O 0.7111(3) 0.7485(3) 0.11720(14) 0.0159(5) Uani 1 1 d . . .
O17 O 1.4862(3) 1.0094(3) 0.31587(16) 0.0187(6) Uani 1 1 d . . .
O18 O 0.4108(3) 0.4796(3) 0.28311(16) 0.0168(6) Uani 1 1 d . . .
O19 O 1.2048(3) 1.2827(3) 0.28709(14) 0.0115(5) Uani 1 1 d . . .
O20 O 1.5309(3) 1.2917(3) 0.32200(15) 0.0147(5) Uani 1 1 d . . .
O21 O 0.6513(3) 0.8855(3) 0.23259(15) 0.0185(6) Uani 1 1 d . . .
O22 O 0.6522(3) 0.4229(3) 0.23017(14) 0.0142(5) Uani 1 1 d . . .
O23 O 1.3806(3) 1.1258(3) 0.18567(15) 0.0190(6) Uani 1 1 d . . .
O24 O 0.9632(3) 0.9148(3) 0.35235(15) 0.0198(6) Uani 1 1 d . . .
O25 O 0.6525(3) 0.5506(3) 0.36763(14) 0.0160(5) Uani 1 1 d . . .
O26 O 0.6333(3) 0.8500(3) 0.36709(15) 0.0194(6) Uani 1 1 d . . .
O27 O 1.1740(3) 0.9778(3) 0.26812(16) 0.0175(6) Uani 1 1 d . . .
O28 O 0.7419(3) 0.6718(3) 0.23627(13) 0.0105(5) Uani 1 1 d . . .
O29 O 0.9126(3) 0.8735(3) 0.20884(15) 0.0169(6) Uani 1 1 d . . .
O30 O 0.9093(3) 0.5023(3) 0.20608(14) 0.0140(5) Uani 1 1 d . . .
C1 C 0.7323(7) 0.2422(7) -0.1160(3) 0.0518(15) Uani 1 1 d . . .
H1A H 0.6304 0.2312 -0.1398 0.080 Uiso 1 1 calc . . .
H1B H 0.7819 0.1732 -0.1472 0.080 Uiso 1 1 calc . . .
C2 C 0.7201(6) 0.2101(6) -0.0405(3) 0.0362(11) Uani 1 1 d . . .
H2A H 0.6372 0.1301 -0.0441 0.080 Uiso 1 1 calc . . .
H2B H 0.6940 0.2905 -0.0057 0.080 Uiso 1 1 calc . . .
C3 C 0.8618(5) 0.1983(5) 0.0765(3) 0.0288(10) Uani 1 1 d . . .
H3A H 0.8373 0.2903 0.0968 0.080 Uiso 1 1 calc . . .
H3B H 0.9629 0.1989 0.0983 0.080 Uiso 1 1 calc . . .
C4 C 0.7496(6) 0.0875(5) 0.1012(3) 0.0358(12) Uani 1 1 d . . .
H4A H 0.6556 0.0658 0.0685 0.080 Uiso 1 1 calc . . .
H4B H 0.7903 0.0016 0.0961 0.080 Uiso 1 1 calc . . .
N1 N 0.8168(5) 0.3847(6) -0.1158(3) 0.0487(12) Uani 1 1 d . . .
H1C H 0.8196 0.3956 -0.1636 0.080 Uiso 1 1 calc . . .
H1D H 0.9114 0.3955 -0.0951 0.080 Uiso 1 1 calc . . .
H1E H 0.7705 0.4492 -0.0887 0.080 Uiso 1 1 calc . . .
N2 N 0.8638(4) 0.1763(4) -0.0068(2) 0.0278(8) Uani 1 1 d . . .
H2C H 0.8695 0.0858 -0.0272 0.080 Uiso 1 1 calc . . .
H2D H 0.9463 0.2325 -0.0183 0.080 Uiso 1 1 calc . . .
N3 N 0.7180(4) 0.1380(4) 0.1820(2) 0.0221(7) Uani 1 1 d . . .
H3C H 0.6513 0.0715 0.1958 0.080 Uiso 1 1 calc . . .
H3D H 0.6797 0.2163 0.1865 0.080 Uiso 1 1 calc . . .
H3E H 0.8042 0.1567 0.2119 0.080 Uiso 1 1 calc . . .
N4 N 0.4830(9) 1.0416(8) 0.4968(4) 0.0252(16) Uiso 0.50 1 d P . .
N5 N 0.1519(9) 0.9210(8) 0.5094(4) 0.0283(16) Uiso 0.50 1 d P A -1
C5 C 0.4226(11) 0.8897(9) 0.4968(5) 0.0241(18) Uiso 0.50 1 d P . -1
C6 C 0.2595(13) 0.8450(12) 0.4631(6) 0.039(2) Uiso 0.50 1 d P A -1
N5' N 0.1667(13) 0.6846(12) 0.4864(6) 0.060(3) Uiso 0.50 1 d P B -2
C5' C 0.3504(12) 0.9097(10) 0.4857(5) 0.029(2) Uiso 0.50 1 d P . -2
C6' C 0.3173(16) 0.7546(15) 0.4941(8) 0.057(3) Uiso 0.50 1 d P B -2
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'
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
_geom_angle_publ_flag
O24 Fe1 O8 91.38(10) . . ?
O24 Fe1 O6 90.10(11) . . ?
O8 Fe1 O6 93.96(11) . . ?
O24 Fe1 O25 178.00(11) . . ?
O8 Fe1 O25 89.67(10) . . ?
O6 Fe1 O25 91.52(11) . . ?
O24 Fe1 O26 88.85(11) . . ?
O8 Fe1 O26 90.72(11) . . ?
O6 Fe1 O26 175.23(10) . . ?
O25 Fe1 O26 89.45(11) . . ?
O24 Fe1 O28 93.49(10) . . ?
O8 Fe1 O28 173.15(10) . . ?
O6 Fe1 O28 90.84(10) . . ?
O25 Fe1 O28 85.32(9) . . ?
O26 Fe1 O28 84.58(10) . . ?
O27 Fe2 O17 92.60(11) . . ?
O27 Fe2 O15 92.10(12) . . ?
O17 Fe2 O15 91.92(11) . . ?
O27 Fe2 O20 177.65(11) . . ?
O17 Fe2 O20 86.86(11) . . ?
O15 Fe2 O20 90.20(11) . . ?
O27 Fe2 O23 90.30(11) . . ?
O17 Fe2 O23 98.47(11) . . ?
O15 Fe2 O23 169.21(11) . . ?
O20 Fe2 O23 87.52(11) . . ?
O27 Fe2 O19 90.30(10) . . ?
O17 Fe2 O19 174.56(11) . . ?
O15 Fe2 O19 83.37(10) . . ?
O20 Fe2 O19 90.43(10) . . ?
O23 Fe2 O19 86.11(10) . . ?
O6 P1 O30 112.61(15) . . ?
O6 P1 O14 113.50(16) . . ?
O30 P1 O14 107.93(15) . . ?
O6 P1 O11 113.21(15) . . ?
O30 P1 O11 103.55(14) . . ?
O14 P1 O11 105.28(14) . . ?
O25 P2 O20 114.06(15) . 1_445 ?
O25 P2 O22 110.41(15) . . ?
O20 P2 O22 107.63(15) 1_445 . ?
O25 P2 O18 108.51(15) . . ?
O20 P2 O18 109.57(14) 1_445 . ?
O22 P2 O18 106.39(15) . . ?
O24 P3 O27 115.07(16) . . ?
O24 P3 O29 111.74(15) . . ?
O27 P3 O29 106.98(15) . . ?
O24 P3 O12 110.65(16) . . ?
O27 P3 O12 107.68(15) . . ?
O29 P3 O12 104.05(15) . . ?
O26 P4 O17 113.82(16) . 1_455 ?
O26 P4 O21 111.57(16) . . ?
O17 P4 O21 105.60(15) 1_455 . ?
O26 P4 O7 110.13(17) . . ?
O17 P4 O7 107.35(16) 1_455 . ?
O21 P4 O7 108.09(17) . . ?
O8 P5 O15 112.41(16) 2_776 . ?
O8 P5 O10 108.69(16) 2_776 . ?
O15 P5 O10 109.58(15) . . ?
O8 P5 O3 109.95(16) 2_776 . ?
O15 P5 O3 110.32(18) . . ?
O10 P5 O3 105.66(18) . . ?
O4 P6 O5 111.45(18) . . ?
O4 P6 O13 112.81(17) . . ?
O5 P6 O13 106.60(15) . . ?
O4 P6 O16 113.12(17) . . ?
O5 P6 O16 108.03(17) . . ?
O13 P6 O16 104.34(14) . . ?
O2 P7 O23 115.25(18) . . ?
O2 P7 O9 110.99(18) . . ?
O23 P7 O9 110.79(15) . . ?
O2 P7 O1 109.9(2) . . ?
O23 P7 O1 104.69(17) . . ?
O9 P7 O1 104.44(17) . . ?
O28 B1 O16 113.4(3) . . ?
O28 B1 O29 112.8(3) . . ?
O16 B1 O29 106.3(3) . . ?
O28 B1 O21 109.8(3) . . ?
O16 B1 O21 105.3(3) . . ?
O29 B1 O21 108.9(3) . . ?
O28 B2 O22 113.0(3) . . ?
O28 B2 O13 112.9(3) . . ?
O22 B2 O13 107.2(3) . . ?
O28 B2 O30 111.9(3) . . ?
O22 B2 O30 106.4(3) . . ?
O13 B2 O30 105.0(3) . . ?
O19 B3 O12 112.4(3) . . ?
O19 B3 O10 110.4(3) . . ?
O12 B3 O10 110.3(3) . . ?
O19 B3 O14 113.2(3) . 1_565 ?
O12 B3 O14 102.4(3) . 1_565 ?
O10 B3 O14 107.7(3) . 1_565 ?
O19 B4 O9 110.4(3) . . ?
O19 B4 O11 113.8(3) . 1_565 ?
O9 B4 O11 107.6(3) . 1_565 ?
O19 B4 O18 112.3(3) . 1_665 ?
O9 B4 O18 110.9(3) . 1_665 ?
O11 B4 O18 101.5(3) 1_565 1_665 ?
P7 O1 H1 109.5 . . ?
P5 O3 H3 109.5 . . ?
P6 O5 H5 109.5 . . ?
P1 O6 Fe1 127.63(16) . . ?
P4 O7 H7 109.5 . . ?
P5 O8 Fe1 136.89(17) 2_776 . ?
B4 O9 P7 128.5(2) . . ?
B3 O10 P5 127.3(2) . . ?
B4 O11 P1 128.7(2) 1_545 . ?
B3 O12 P3 132.1(2) . . ?
B2 O13 P6 122.6(2) . . ?
B3 O14 P1 126.7(2) 1_545 . ?
P5 O15 Fe2 135.44(17) . . ?
B1 O16 P6 121.4(2) . . ?
P4 O17 Fe2 154.44(19) 1_655 . ?
B4 O18 P2 131.7(2) 1_445 . ?
B3 O19 B4 125.4(3) . . ?
B3 O19 Fe2 117.3(2) . . ?
B4 O19 Fe2 117.3(2) . . ?
P2 O20 Fe2 132.28(16) 1_665 . ?
B1 O21 P4 128.5(2) . . ?
B2 O22 P2 131.5(2) . . ?
P7 O23 Fe2 131.44(16) . . ?
P3 O24 Fe1 129.53(16) . . ?
P2 O25 Fe1 128.88(15) . . ?
P4 O26 Fe1 124.79(16) . . ?
P3 O27 Fe2 131.77(16) . . ?
B2 O28 B1 125.2(3) . . ?
B2 O28 Fe1 115.7(2) . . ?
B1 O28 Fe1 113.7(2) . . ?
B1 O29 P3 129.1(2) . . ?
B2 O30 P1 127.8(2) . . ?
C2 C1 N1 115.0(5) . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
N1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 N2 114.5(4) . . ?
C1 C2 H2A 108.6 . . ?
N2 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
N2 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C4 113.5(4) . . ?
N2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N3 C4 C3 110.4(4) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C3 N2 C2 109.9(4) . . ?
C3 N2 H2C 109.7 . . ?
C2 N2 H2C 109.7 . . ?
C3 N2 H2D 109.7 . . ?
C2 N2 H2D 109.7 . . ?
H2C N2 H2D 108.2 . . ?
C4 N3 H3C 109.5 . . ?
C4 N3 H3D 109.5 . . ?
H3C N3 H3D 109.5 . . ?
C4 N3 H3E 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
N4 N4 C5 102.6(12) 2_676 2_676 ?
N4 N4 C5 39.1(8) 2_676 . ?
C5 N4 C5 141.7(8) 2_676 . ?
N4 N4 C5' 76.8(10) 2_676 2_676 ?
C5 N4 C5' 25.9(7) 2_676 2_676 ?
C5 N4 C5' 115.9(6) . 2_676 ?
N4 C5 N4 38.3(8) 2_676 . ?
N4 C5 C6 147.3(11) 2_676 . ?
N4 C5 C6 110.8(8) . . ?
N5 C6 C5 113.4(8) . . ?
N4 C5' C6' 105.4(9) 2_676 . ?
N5' C6' C5' 118.1(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O24 2.075(3) . ?
Fe1 O8 2.117(3) . ?
Fe1 O6 2.123(3) . ?
Fe1 O25 2.124(3) . ?
Fe1 O26 2.130(3) . ?
Fe1 O28 2.225(2) . ?
Fe2 O27 1.958(3) . ?
Fe2 O17 1.961(3) . ?
Fe2 O15 1.985(3) . ?
Fe2 O20 1.996(3) . ?
Fe2 O23 2.017(3) . ?
Fe2 O19 2.149(2) . ?
P1 O6 1.491(3) . ?
P1 O30 1.541(3) . ?
P1 O14 1.549(3) . ?
P1 O11 1.553(3) . ?
P2 O25 1.506(3) . ?
P2 O20 1.510(3) 1_445 ?
P2 O22 1.563(3) . ?
P2 O18 1.564(3) . ?
P3 O24 1.497(3) . ?
P3 O27 1.517(3) . ?
P3 O29 1.563(3) . ?
P3 O12 1.563(3) . ?
P4 O26 1.497(3) . ?
P4 O17 1.508(3) 1_455 ?
P4 O21 1.558(3) . ?
P4 O7 1.566(3) . ?
P5 O8 1.499(3) 2_776 ?
P5 O15 1.513(3) . ?
P5 O10 1.562(3) . ?
P5 O3 1.566(3) . ?
P6 O4 1.493(3) . ?
P6 O5 1.531(3) . ?
P6 O13 1.558(3) . ?
P6 O16 1.559(3) . ?
P7 O2 1.493(3) . ?
P7 O23 1.516(3) . ?
P7 O9 1.560(3) . ?
P7 O1 1.578(3) . ?
B1 O28 1.449(5) . ?
B1 O16 1.474(5) . ?
B1 O29 1.476(5) . ?
B1 O21 1.493(5) . ?
B2 O28 1.430(5) . ?
B2 O22 1.472(5) . ?
B2 O13 1.478(5) . ?
B2 O30 1.505(5) . ?
B3 O19 1.461(4) . ?
B3 O12 1.468(5) . ?
B3 O10 1.471(5) . ?
B3 O14 1.481(5) 1_565 ?
B4 O19 1.461(4) . ?
B4 O9 1.472(5) . ?
B4 O11 1.475(4) 1_565 ?
B4 O18 1.480(5) 1_665 ?
O1 H1 0.8200 . ?
O3 H3 0.8200 . ?
O5 H5 0.8200 . ?
O7 H7 0.8200 . ?
O8 P5 1.499(3) 2_776 ?
O11 B4 1.475(4) 1_545 ?
O14 B3 1.481(5) 1_545 ?
O17 P4 1.508(3) 1_655 ?
O18 B4 1.480(5) 1_445 ?
O20 P2 1.510(3) 1_665 ?
C1 C2 1.463(7) . ?
C1 N1 1.472(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.522(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.469(6) . ?
C3 C4 1.501(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.487(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8901 . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N4 N4 0.952(14) 2_676 ?
N4 C5 0.969(11) 2_676 ?
N4 C5 1.499(12) . ?
N4 C5' 1.481(13) 2_676 ?
N5 C6 1.496(13) . ?
C5 N4 0.969(11) 2_676 ?
C5 C6 1.508(14) . ?
N5' C6' 1.387(17) . ?
C5' N4 1.481(13) 2_676 ?
C5' C6' 1.548(17) . ?
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
O1 H1 O5 0.82 2.03 2.804(4) 156.1 2_775
O5 H5 O1 0.82 2.07 2.804(4) 149.1 2_775
O7 H7 O18 0.82 2.06 2.728(4) 138.8 .
N1 H1C O11 0.89 2.08 2.930(5) 159.5 2_765
N1 H1D O4 0.89 1.91 2.780(6) 165.6 2_765
N1 H1E O5 0.89 2.26 3.127(6) 163.9 .
N2 H2C O2 0.90 1.79 2.668(5) 163.6 2_765
N2 H2D O4 0.90 1.90 2.790(5) 169.0 2_765
N3 H3C O21 0.89 2.08 2.809(4) 138.3 1_545
N3 H3D O22 0.89 2.08 2.932(4) 158.8 .
N3 H3E O12 0.89 2.10 2.940(4) 156.4 1_545
N3 H3E O14 0.89 2.32 3.041(4) 137.8 .
