#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/79/4317904.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_4317904
loop_
_publ_author_name
'Richard J. Parker'
'Leone Spiccia'
'Boujemaa Moubaraki'
'Keith S. Murray'
'David C. R. Hockless'
'A. David Rae'
'Anthony C. Willis'
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony C. Willis '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_publ_section_title
;
 Structure and Magnetism of Heptanuclear Complexes Formed on Encapsulation
 of Hexacyanoferrate(II) with the Mn(II) and Ni(II) Complexes of
 1,4-Bis(2-pyridylmethyl)-1,4,7-triazacyclononane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2489
_journal_page_last               2495
_journal_paper_doi               10.1021/ic010711d
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety
' C114 H150 Fe Mn6 N36 8+, 8(Cl O4 -), 5(H2 O)'
_chemical_formula_sum            'C114 H160 Cl8 Fe Mn6 N36 O37'
_chemical_formula_weight         3295.84
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2001-03-07
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
2001-03-08 - Report on C114 H160 Cl8 Fe Mn6 N36 O37
            by A. David Rae, David C. R. Hockless  and  Anthony C. Willis
            for Richard Parker and Leone Spiccia
2001-03-09 - third version arrives
2001-03-13 - passes checkcif tests with minor warnings
            *  note use of spherically averaged perchlorate ion called Cl7A
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   30.073(3)
_cell_length_b                   30.073
_cell_length_c                   13.303(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      27.6
_cell_volume                     10419(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  RAELS00
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device_details
;
Rigaku AFC6R diffractometer with extended arm and
evacuated collimator and beam tunnel.
Data cannot be collected beyond ψ 60 deg in this configuration.
;
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.03785
_diffrn_orient_matrix_UB_12      -0.01487
_diffrn_orient_matrix_UB_13      -0.00865
_diffrn_orient_matrix_UB_21      -0.00555
_diffrn_orient_matrix_UB_22      -0.03489
_diffrn_orient_matrix_UB_23      0.01620
_diffrn_orient_matrix_UB_31      -0.00326
_diffrn_orient_matrix_UB_32      0.00599
_diffrn_orient_matrix_UB_33      0.07289
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02577
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3724
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.08
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        -5.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.302
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
ψ scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5112.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.5719
_refine_ls_goodness_of_fit_ref   1.8992
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         1926
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.2
_refine_ls_shift/su_mean         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.0016|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1070
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                1923
_reflns_number_total             3436
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ic010711d_1.cif
_cod_data_source_block           PAR3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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      'R -3 '
_cod_original_formula_sum        'C114 H160 Cl8 Fe Mn6 N36 O37 '
_cod_database_code               4317904
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
10 2/3-x,1/3-y,1/3-z
11 2/3+y,1/3-x+y,1/3-z
12 2/3+x-y,1/3+x,1/3-z
13 1/3+x,2/3+y,2/3+z
14 1/3-y,2/3+x-y,2/3+z
15 1/3-x+y,2/3-x,2/3+z
16 1/3-x,2/3-y,2/3-z
17 1/3+y,2/3-x+y,2/3-z
18 1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Fe1 0.0000 0.0000 0.0000 1.0 0.035(1) . Uani d ?
C1 -0.0353(3) 0.0251(3) -0.0801(6) 1.0 0.042(2) . Uani d ?
N1 -0.0581(3) 0.0393(3) -0.1282(6) 1.0 0.055(2) . Uani d ?
Mn1 -0.1245(1) 0.0300(1) -0.2038(1) 1.0 0.051(1) . Uani d ?
N2 -0.1855(3) -0.0507(3) -0.1639(6) 1.0 0.065(2) . Uani d ?
N3 -0.1930(3) 0.0144(3) -0.3112(6) 1.0 0.064(2) . Uani d ?
N4 -0.1164(3) -0.0158(3) -0.3277(7) 1.0 0.078(3) . Uani d ?
N5 -0.1672(3) 0.0394(3) -0.0754(6) 1.0 0.062(2) . Uani d ?
N6 -0.1011(3) 0.1037(3) -0.2763(6) 1.0 0.060(2) . Uani d ?
C2 -0.2353(3) -0.0666(4) -0.2153(9) 1.0 0.076(3) . Uani d ?
C3 -0.2395(3) -0.0225(4) -0.2563(8) 1.0 0.077(3) . Uani d ?
C4 -0.1867(4) -0.0067(4) -0.4031(9) 1.0 0.084(3) . Uani d ?
C5 -0.1355(4) -0.0020(5) -0.4219(9) 1.0 0.085(3) . Uani d ?
C6 -0.1437(4) -0.0704(4) -0.3045(11) 1.0 0.092(4) . Uani d ?
C7 -0.1623(5) -0.0822(4) -0.1961(10) 1.0 0.092(4) . Uani d ?
C8 -0.1902(4) -0.0489(4) -0.0531(9) 1.0 0.078(3) . Uani d ?
C9 -0.1940(4) -0.0025(4) -0.0218(8) 1.0 0.068(3) . Uani d ?
C10 -0.2247(4) -0.0046(6) 0.0592(10) 1.0 0.096(4) . Uani d ?
C11 -0.2257(5) 0.0388(8) 0.0846(11) 1.0 0.116(6) . Uani d ?
C12 -0.1990(5) 0.0824(7) 0.0300(13) 1.0 0.120(6) . Uani d ?
C13 -0.1694(4) 0.0812(4) -0.0495(9) 1.0 0.082(3) . Uani d ?
C14 -0.1913(4) 0.0638(4) -0.3239(9) 1.0 0.081(3) . Uani d ?
C15 -0.1359(4) 0.1077(3) -0.3327(8) 1.0 0.070(3) . Uani d ?
C16 -0.1228(5) 0.1522(5) -0.3885(8) 1.0 0.089(4) . Uani d ?
C17 -0.0741(5) 0.1926(4) -0.3848(10) 1.0 0.090(4) . Uani d ?
C18 -0.0408(5) 0.1872(4) -0.3249(10) 1.0 0.094(4) . Uani d ?
C19 -0.0543(3) 0.1438(3) -0.2748(8) 1.0 0.070(3) . Uani d ?
Cl1 -0.2166(1) 0.0930(1) -0.6282(3) 0.788(6) 0.092(4) . Uani d ?
O1 -0.2630(2) 0.0451(2) -0.6295(8) 0.788(6) 0.177(7) . Uani d ?
O2 -0.2102(4) 0.1182(4) -0.7218(5) 0.788(6) 0.191(7) . Uani d ?
O3 -0.2186(3) 0.1240(3) -0.5498(5) 0.788(6) 0.128(6) . Uani d ?
O4 -0.1746(2) 0.0848(3) -0.6116(6) 0.788(6) 0.114(4) . Uani d ?
Cl1A -0.1850(3) 0.1235(2) -0.6208(5) 0.212(6) 0.091(4) . Uani d ?
O1A -0.1372(4) 0.1699(3) -0.6130(11) 0.212(6) 0.177(3) . Uani d ?
O2A -0.2066(5) 0.1206(5) -0.7171(6) 0.212(6) 0.149(6) . Uani d ?
O3A -0.2189(4) 0.1224(5) -0.5454(7) 0.212(6) 0.138(5) . Uani d ?
O4A -0.1771(4) 0.0811(4) -0.6076(8) 0.212(6) 0.145(6) . Uani d ?
Cl2 0.0000 0.0000 0.4775(7) 0.5 0.074(3) . Uani d ?
O5 0.0000 0.0000 0.5842(7) 0.5 0.160(7) . Uani d ?
O6 0.0393(4) 0.0483(2) 0.4419(7) 0.5 0.092(3) . Uani d ?
Cl7A -0.3257(5) -0.0168(5) -0.4460(11) 0.16667 0.304(8) . Uani d ?
O7 -0.3257(5) -0.0168(5) -0.4460(11) 0.83333 0.304(8) . Uani d ?
H1N4 -0.0792 -0.0043 -0.3365 1.0 0.078 . Uani d ?
H1C2 -0.2637 -0.0854 -0.1658 1.0 0.076 . Uani d ?
H2C2 -0.2392 -0.0900 -0.2721 1.0 0.076 . Uani d ?
H1C3 -0.2695 -0.0362 -0.3031 1.0 0.077 . Uani d ?
H2C3 -0.2452 -0.0043 -0.1992 1.0 0.077 . Uani d ?
H1C4 -0.1936 0.0109 -0.4598 1.0 0.084 . Uani d ?
H2C4 -0.2129 -0.0441 -0.4037 1.0 0.084 . Uani d ?
H1C5 -0.1387 -0.0257 -0.4776 1.0 0.085 . Uani d ?
H2C5 -0.1104 0.0342 -0.4415 1.0 0.085 . Uani d ?
H1C6 -0.1201 -0.0842 -0.3172 1.0 0.092 . Uani d ?
H2C6 -0.1742 -0.0879 -0.3500 1.0 0.092 . Uani d ?
H1C7 -0.1887 -0.1194 -0.1903 1.0 0.092 . Uani d ?
H2C7 -0.1326 -0.0744 -0.1513 1.0 0.092 . Uani d ?
H1C8 -0.1592 -0.0471 -0.0208 1.0 0.078 . Uani d ?
H2C8 -0.2217 -0.0808 -0.0304 1.0 0.078 . Uani d ?
H1C10 -0.2454 -0.0372 0.0976 1.0 0.096 . Uani d ?
H1C11 -0.2462 0.0386 0.1439 1.0 0.116 . Uani d ?
H1C12 -0.2005 0.1142 0.0461 1.0 0.120 . Uani d ?
H1C13 -0.1487 0.1133 -0.0893 1.0 0.082 . Uani d ?
H1C14 -0.2078 0.0700 -0.2644 1.0 0.081 . Uani d ?
H2C14 -0.2105 0.0625 -0.3863 1.0 0.081 . Uani d ?
H1C16 -0.1493 0.1542 -0.4308 1.0 0.089 . Uani d ?
H1C17 -0.0634 0.2246 -0.4244 1.0 0.090 . Uani d ?
H1C18 -0.0050 0.2167 -0.3178 1.0 0.094 . Uani d ?
H1C19 -0.0275 0.1417 -0.2339 1.0 0.070 . Uani d ?
H1O7 -0.3062 0.0063 -0.5033 0.83333 0.304 . Uani d ?
H2O7 -0.3406 -0.0001 -0.4037 0.83333 0.304 . Uani d ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 342 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 480 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl 0 24 0.348 0.702
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Fe 0 3 -1.179 3.204
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Mn 0 18 -0.568 2.808
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 108 0.029 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 111 0.047 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
6 0 0
0 3 0
0 0 3
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C1 91.7(3) . . 2_555 yes
C1 Fe1 C1 180.0(6) . . 4_555 yes
C1 Fe1 C1 88.3(3) . . 5_555 yes
Fe1 C1 N1 178.1(7) . . . yes
C1 N1 Mn1 154.0(6) . . . yes
N1 Mn1 N2 103.6(3) . . . yes
N1 Mn1 N3 170.0(3) . . . yes
N1 Mn1 N4 92.6(3) . . . yes
N1 Mn1 N5 100.5(3) . . . yes
N1 Mn1 N6 105.7(3) . . . yes
N2 Mn1 N3 76.6(3) . . . yes
N2 Mn1 N4 77.9(3) . . . yes
N2 Mn1 N5 75.3(3) . . . yes
N2 Mn1 N6 150.7(3) . . . yes
N3 Mn1 N4 77.6(3) . . . yes
N3 Mn1 N5 89.3(3) . . . yes
N3 Mn1 N6 75.0(3) . . . yes
N4 Mn1 N5 152.3(3) . . . yes
N4 Mn1 N6 102.7(3) . . . yes
N5 Mn1 N6 97.1(3) . . . yes
Mn1 N2 C2 112.5(5) . . . yes
Mn1 N2 C7 103.3(6) . . . yes
Mn1 N2 C8 103.7(5) . . . yes
C2 N2 C7 112.2(8) . . . yes
C2 N2 C8 111.6(8) . . . yes
C7 N2 C8 113.0(8) . . . yes
Mn1 N3 C3 104.8(6) . . . yes
Mn1 N3 C4 108.0(6) . . . yes
Mn1 N3 C14 106.5(6) . . . yes
C3 N3 C4 112.0(8) . . . yes
C3 N3 C14 111.1(8) . . . yes
C4 N3 C14 113.8(9) . . . yes
Mn1 N4 C5 105.3(6) . . . yes
Mn1 N4 C6 111.4(7) . . . yes
C5 N4 C6 114.0(9) . . . yes
Mn1 N5 C9 114.2(7) . . . yes
Mn1 N5 C13 128.0(7) . . . yes
C9 N5 C13 117.8(9) . . . yes
Mn1 N6 C15 117.9(6) . . . yes
Mn1 N6 C19 125.4(6) . . . yes
C15 N6 C19 116.6(8) . . . yes
N2 C2 C3 113.6(7) . . . yes
N3 C3 C2 112.3(8) . . . yes
N3 C4 C5 117.3(9) . . . yes
N4 C5 C4 110.4(9) . . . yes
N4 C6 C7 113.5(9) . . . yes
N2 C7 C6 110.9(8) . . . yes
N2 C8 C9 111.0(8) . . . yes
N5 C9 C8 116.1(9) . . . yes
N5 C9 C10 122.4(11) . . . yes
C8 C9 C10 121.5(11) . . . yes
C9 C10 C11 118.5(13) . . . yes
C10 C11 C12 120.6(13) . . . yes
C11 C12 C13 117.2(14) . . . yes
N5 C13 C12 123.6(12) . . . yes
N3 C14 C15 110.7(7) . . . yes
N6 C15 C14 116.2(8) . . . yes
N6 C15 C16 121.6(9) . . . yes
C14 C15 C16 121.9(10) . . . yes
C15 C16 C17 119.7(11) . . . yes
C16 C17 C18 116.6(10) . . . yes
C17 C18 C19 122.0(11) . . . yes
N6 C19 C18 123.6(10) . . . yes
O1 Cl1 O2 109.5(0) . . . no
O1 Cl1 O3 109.5(0) . . . no
O1 Cl1 O4 109.5(0) . . . no
O2 Cl1 O3 109.5(0) . . . no
O2 Cl1 O4 109.5(0) . . . no
O3 Cl1 O4 109.5(0) . . . no
O1A Cl1A O2A 109.5(0) . . . no
O1A Cl1A O3A 109.5(0) . . . no
O1A Cl1A O4A 109.5(0) . . . no
O2A Cl1A O3A 109.5(0) . . . no
O2A Cl1A O4A 109.5(0) . . . no
O3A Cl1A O4A 109.5(0) . . . no
O5 Cl2 O6 109.5(0) . . . no
O1 O7 O1 122.2(4) . . 8_455 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.905(8) . . yes
C1 N1 1.166(9) . . yes
N1 Mn1 2.125(7) . . yes
Mn1 N2 2.255(7) . . yes
Mn1 N3 2.354(7) . . yes
Mn1 N4 2.238(8) . . yes
Mn1 N5 2.238(8) . . yes
Mn1 N6 2.184(7) . . yes
N2 C2 1.492(11) . . yes
N2 C7 1.492(13) . . yes
N2 C8 1.484(13) . . yes
N3 C3 1.473(11) . . yes
N3 C4 1.433(13) . . yes
N3 C14 1.471(11) . . yes
N4 C5 1.521(14) . . yes
N4 C6 1.454(12) . . yes
N5 C9 1.315(11) . . yes
N5 C13 1.338(12) . . yes
N6 C15 1.343(11) . . yes
N6 C19 1.318(10) . . yes
C2 C3 1.495(14) . . yes
C4 C5 1.494(14) . . yes
C6 C7 1.524(16) . . yes
C8 C9 1.516(14) . . yes
C9 C10 1.399(16) . . yes
C10 C11 1.364(19) . . yes
C11 C12 1.356(20) . . yes
C12 C13 1.394(17) . . yes
C14 C15 1.528(13) . . yes
C15 C16 1.404(13) . . yes
C16 C17 1.358(16) . . yes
C17 C18 1.350(16) . . yes
C18 C19 1.334(14) . . yes
Cl1 O1 1.420(4) . . yes
Cl1 O2 1.420(4) . . yes
Cl1 O3 1.420(4) . . yes
Cl1 O4 1.420(4) . . yes
Cl1A O1A 1.420(4) . . yes
Cl1A O2A 1.420(4) . . yes
Cl1A O3A 1.420(4) . . yes
Cl1A O4A 1.420(4) . . yes
Cl2 O5 1.420(4) . . yes
Cl2 O6 1.420(4) . . yes
Cl7A C3 3.682(16) . . yes
Cl7A C3 3.780(17) . 15_444 yes
Cl7A C10 4.004(18) . 15_444 yes
Cl7A C11 3.933(16) . 8_454 yes
Cl7A C11 3.655(18) . 15_444 yes
Cl7A C12 3.601(17) . 15_444 yes
Cl7A C13 3.955(16) . 15_444 yes
Cl7A C14 3.879(17) . . yes
Cl7A C17 3.774(19) . 6_554 yes
Cl7A O1A 4.007(15) . 6_554 yes
O7 O1 3.076(15) . . yes
O7 O1 3.177(17) . 8_455 yes
O1A C12 2.640(22) . 10_454 yes
O1A C13 2.958(16) . 10_454 yes
O1A C2 3.132(18) . 5_554 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl7A C3 3.682(16) . . yes
Cl7A C3 3.780(17) . 15_444 yes
Cl7A C10 4.004(18) . 15_444 yes
Cl7A C11 3.933(16) . 8_454 yes
Cl7A C11 3.655(18) . 15_444 yes
Cl7A C12 3.601(17) . 15_444 yes
Cl7A C13 3.955(16) . 15_444 yes
Cl7A C14 3.879(17) . . yes
Cl7A C17 3.774(19) . 6_554 yes
Cl7A O1A 4.007(15) . 6_554 yes
O7 O1 3.076(15) . . yes
O7 O1 3.177(17) . 8_455 yes
O1A C12 2.640(22) . 10_454 yes
O1A C13 2.958(16) . 10_454 yes
O1A C2 3.132(18) . 5_554 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 Mn1 N1 -176.4(6) . . . . no
C7 N2 Mn1 N1 -55.2(6) . . . . no
C8 N2 Mn1 N1 62.8(6) . . . . no
C2 N2 Mn1 N3 -6.7(6) . . . . no
C7 N2 Mn1 N3 114.5(6) . . . . no
C8 N2 Mn1 N3 -127.5(6) . . . . no
C2 N2 Mn1 N4 -86.6(7) . . . . no
C7 N2 Mn1 N4 34.6(6) . . . . no
C8 N2 Mn1 N4 152.6(6) . . . . no
C2 N2 Mn1 N5 86.1(7) . . . . no
C7 N2 Mn1 N5 -152.7(7) . . . . no
C8 N2 Mn1 N5 -34.6(6) . . . . no
C2 N2 Mn1 N6 7.9(10) . . . . no
C7 N2 Mn1 N6 129.2(7) . . . . no
C8 N2 Mn1 N6 -112.8(7) . . . . no
C3 N3 Mn1 N1 121.2(15) . . . . no
C4 N3 Mn1 N1 1.6(18) . . . . no
C14 N3 Mn1 N1 -121.0(15) . . . . no
C3 N3 Mn1 N2 28.8(6) . . . . no
C4 N3 Mn1 N2 -90.8(6) . . . . no
C14 N3 Mn1 N2 146.6(7) . . . . no
C3 N3 Mn1 N4 109.2(6) . . . . no
C4 N3 Mn1 N4 -10.4(6) . . . . no
C14 N3 Mn1 N4 -133.0(7) . . . . no
C3 N3 Mn1 N5 -46.2(6) . . . . no
C4 N3 Mn1 N5 -165.8(6) . . . . no
C14 N3 Mn1 N5 71.6(6) . . . . no
C3 N3 Mn1 N6 -143.8(6) . . . . no
C4 N3 Mn1 N6 96.6(6) . . . . no
C14 N3 Mn1 N6 -26.0(6) . . . . no
C5 N4 Mn1 N1 -146.2(6) . . . . no
C6 N4 Mn1 N1 89.7(7) . . . . no
C5 N4 Mn1 N2 110.4(6) . . . . no
C6 N4 Mn1 N2 -13.7(7) . . . . no
C5 N4 Mn1 N3 31.7(6) . . . . no
C6 N4 Mn1 N3 -92.4(7) . . . . no
C5 N4 Mn1 N5 95.2(9) . . . . no
C6 N4 Mn1 N5 -28.9(11) . . . . no
C5 N4 Mn1 N6 -39.5(6) . . . . no
C6 N4 Mn1 N6 -163.6(7) . . . . no
C9 N5 Mn1 N1 -82.4(6) . . . . no
C13 N5 Mn1 N1 99.5(8) . . . . no
C9 N5 Mn1 N2 19.0(6) . . . . no
C13 N5 Mn1 N2 -159.1(8) . . . . no
C9 N5 Mn1 N3 95.4(6) . . . . no
C13 N5 Mn1 N3 -82.7(8) . . . . no
C9 N5 Mn1 N4 34.4(10) . . . . no
C13 N5 Mn1 N4 -143.7(8) . . . . no
C9 N5 Mn1 N6 170.2(6) . . . . no
C13 N5 Mn1 N6 -8.0(8) . . . . no
C15 N6 Mn1 N1 177.9(7) . . . . no
C19 N6 Mn1 N1 2.6(8) . . . . no
C15 N6 Mn1 N2 -6.5(11) . . . . no
C19 N6 Mn1 N2 178.2(7) . . . . no
C15 N6 Mn1 N3 8.3(7) . . . . no
C19 N6 Mn1 N3 -167.1(8) . . . . no
C15 N6 Mn1 N4 81.4(7) . . . . no
C19 N6 Mn1 N4 -93.9(8) . . . . no
C15 N6 Mn1 N5 -79.1(7) . . . . no
C19 N6 Mn1 N5 105.6(8) . . . . no
C3 C2 N2 Mn1 -17.1(11) . . . . no
C3 C2 N2 C7 -133.1(10) . . . . no
C3 C2 N2 C8 98.9(10) . . . . no
C6 C7 N2 Mn1 -51.8(9) . . . . no
C6 C7 N2 C2 69.6(11) . . . . no
C6 C7 N2 C8 -163.1(8) . . . . no
C9 C8 N2 Mn1 47.3(8) . . . . no
C9 C8 N2 C2 -74.0(9) . . . . no
C9 C8 N2 C7 158.4(8) . . . . no
C2 C3 N3 Mn1 -48.2(9) . . . . no
C2 C3 N3 C4 68.6(11) . . . . no
C2 C3 N3 C14 -162.8(9) . . . . no
C5 C4 N3 Mn1 -14.8(11) . . . . no
C5 C4 N3 C3 -129.8(10) . . . . no
C5 C4 N3 C14 103.2(11) . . . . no
C15 C14 N3 Mn1 39.3(10) . . . . no
C15 C14 N3 C3 152.8(8) . . . . no
C15 C14 N3 C4 -79.6(11) . . . . no
C4 C5 N4 Mn1 -50.0(10) . . . . no
C4 C5 N4 C6 72.4(11) . . . . no
C7 C6 N4 Mn1 -10.7(11) . . . . no
C7 C6 N4 C5 -129.8(10) . . . . no
C8 C9 N5 Mn1 2.1(10) . . . . no
C10 C9 N5 Mn1 -177.6(8) . . . . no
C8 C9 N5 C13 -179.6(8) . . . . no
C10 C9 N5 C13 0.7(14) . . . . no
C12 C13 N5 Mn1 177.3(8) . . . . no
C12 C13 N5 C9 -0.8(15) . . . . no
C14 C15 N6 Mn1 11.6(12) . . . . no
C16 C15 N6 Mn1 -174.6(7) . . . . no
C14 C15 N6 C19 -172.7(9) . . . . no
C16 C15 N6 C19 1.1(15) . . . . no
C18 C19 N6 Mn1 176.0(8) . . . . no
C18 C19 N6 C15 0.6(15) . . . . no
N3 C3 C2 N2 46.0(12) . . . . no
N4 C5 C4 N3 45.0(13) . . . . no
N2 C7 C6 N4 43.8(13) . . . . no
N5 C9 C8 N2 -35.2(11) . . . . no
C10 C9 C8 N2 144.5(9) . . . . no
C11 C10 C9 N5 -1.6(17) . . . . no
C11 C10 C9 C8 178.7(10) . . . . no
C12 C11 C10 C9 2.5(19) . . . . no
C13 C12 C11 C10 -2.5(20) . . . . no
N5 C13 C12 C11 1.7(18) . . . . no
N6 C15 C14 N3 -36.1(13) . . . . no
C16 C15 C14 N3 150.1(10) . . . . no
C17 C16 C15 N6 -0.9(17) . . . . no
C17 C16 C15 C14 172.5(10) . . . . no
C18 C17 C16 C15 -0.9(17) . . . . no
C19 C18 C17 C16 2.6(18) . . . . no
N6 C19 C18 C17 -2.6(18) . . . . no
