#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:02:31 +0200 (vie 05 de jun de 2020) $
#$Revision: 252842 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/43/7704371.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_7704371
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Wan, Shi-Mao'
'Kirillova, Marina V.'
'Kirillov, Alexander M.'
_publ_section_title
;
 H-Bonded and metal(ii)-organic architectures assembled from an unexplored
 aromatic tricarboxylic acid: structural variety and functional
 properties.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7197
_journal_page_last               7209
_journal_paper_doi               10.1039/d0dt01261k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C60 H44 Mn3 N6 O16'
_chemical_formula_weight         1269.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-08 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                105.013(12)
_cell_angle_beta                 99.708(11)
_cell_angle_gamma                107.961(14)
_cell_formula_units_Z            1
_cell_length_a                   9.4017(13)
_cell_length_b                   10.8041(18)
_cell_length_c                   14.5350(16)
_cell_measurement_reflns_used    7377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.993
_cell_measurement_theta_min      4.561
_cell_volume                     1306.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7377
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        64.993
_diffrn_reflns_theta_max         64.993
_diffrn_reflns_theta_min         4.561
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.518
_exptl_absorpt_correction_T_max  0.328
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             645
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   0.245
_exptl_transmission_factor_min   0.238
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1710P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3493
_reflns_number_total             4266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01261k2.cif
_cod_data_source_block           403-13Mn
_cod_depositor_comments
'Adding full bibliography for 7704363--7704371.cif.'
_cod_original_cell_volume        1306.0(3)
_cod_database_code               7704371
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.293
_shelx_estimated_absorpt_t_max   0.328
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.07687(8) 0.97802(7) 0.26891(5) 0.0307(3) Uani 1 1 d . . . . .
Mn2 Mn 1.0000 1.0000 0.0000 0.0300(3) Uani 1 2 d S . P . .
N1 N -0.0439(5) 0.4912(4) 0.1618(3) 0.0371(9) Uani 1 1 d . . . . .
N2 N 1.1161(5) 0.8361(4) 0.3540(3) 0.0366(9) Uani 1 1 d . . . . .
N3 N 0.8933(5) 0.9407(4) 0.3514(3) 0.0363(9) Uani 1 1 d . . . . .
O1 O 0.9179(4) 0.8069(3) 0.1381(3) 0.0368(8) Uani 1 1 d . . . . .
O2 O 0.7965(4) 0.8586(4) 0.0171(3) 0.0409(8) Uani 1 1 d . . . . .
O3 O 0.0645(4) 0.0980(3) 0.1618(3) 0.0378(8) Uani 1 1 d . . . . .
O4 O 0.0320(4) 0.1995(4) 0.3033(3) 0.0463(9) Uani 1 1 d . . . . .
O5 O -0.7076(4) -0.0260(3) 0.2186(3) 0.0368(8) Uani 1 1 d . . . . .
O6 O -0.6707(4) 0.1603(4) 0.3411(3) 0.0424(8) Uani 1 1 d . . . . .
O7 O 1.1291(4) 0.8652(4) 0.0273(3) 0.0383(8) Uani 1 1 d . . . . .
O8 O 0.3374(7) 0.4314(6) 0.4398(5) 0.0921(18) Uani 1 1 d . . . . .
H2W H 0.4153 0.4879 0.4371 0.110 Uiso 1 1 d R U . . .
H1W H 0.3376 0.3540 0.4069 0.110 Uiso 1 1 d R U . . .
C1 C 0.7954(5) 0.8015(5) 0.0819(4) 0.0321(10) Uani 1 1 d . . . . .
C2 C 0.6425(5) 0.7228(4) 0.0932(3) 0.0287(9) Uani 1 1 d . . . . .
C3 C 0.6377(6) 0.6474(5) 0.1584(4) 0.0406(11) Uani 1 1 d . . . . .
H3 H 0.7290 0.6439 0.1921 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4978(6) 0.5783(5) 0.1728(4) 0.0414(12) Uani 1 1 d . . . . .
H4 H 0.4960 0.5284 0.2163 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3595(5) 0.5815(4) 0.1239(3) 0.0306(9) Uani 1 1 d . . . . .
C6 C 0.3639(5) 0.6530(5) 0.0566(4) 0.0367(11) Uani 1 1 d . . . . .
H6 H 0.2721 0.6530 0.0208 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5049(6) 0.7242(5) 0.0430(4) 0.0378(11) Uani 1 1 d . . . . .
H7 H 0.5068 0.7737 -0.0008 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2103(5) 0.5060(4) 0.1416(4) 0.0312(10) Uani 1 1 d . . . . .
C9 C 0.1921(5) 0.3867(4) 0.1653(3) 0.0305(9) Uani 1 1 d . . . . .
H9 H 0.2696 0.3501 0.1653 0.037 Uiso 1 1 calc R U . . .
C10 C 0.0565(5) 0.3217(4) 0.1891(3) 0.0276(9) Uani 1 1 d . . . . .
C11 C 0.0479(5) 0.1986(5) 0.2191(4) 0.0331(10) Uani 1 1 d . . . . .
C12 C -0.0597(5) 0.3763(5) 0.1859(3) 0.0315(10) Uani 1 1 d . . . . .
C13 C 0.0884(6) 0.5519(5) 0.1412(4) 0.0379(11) Uani 1 1 d . . . . .
H13 H 0.0992 0.6317 0.1252 0.045 Uiso 1 1 calc R U . . .
C14 C -0.2100(5) 0.3062(5) 0.2046(4) 0.0314(10) Uani 1 1 d . . . . .
C15 C -0.2924(5) 0.1666(5) 0.1580(4) 0.0350(10) Uani 1 1 d . . . . .
H15 H -0.2551 0.1164 0.1125 0.042 Uiso 1 1 calc R U . . .
C16 C -0.4288(5) 0.1003(5) 0.1774(4) 0.0335(10) Uani 1 1 d . . . . .
H16 H -0.4846 0.0069 0.1435 0.040 Uiso 1 1 calc R U . . .
C17 C -0.4828(5) 0.1739(5) 0.2480(3) 0.0310(9) Uani 1 1 d . . . . .
C18 C -0.6283(5) 0.0977(5) 0.2712(3) 0.0339(10) Uani 1 1 d . . . . .
C19 C -0.4019(6) 0.3131(5) 0.2938(4) 0.0395(11) Uani 1 1 d . . . . .
H19 H -0.4371 0.3631 0.3408 0.047 Uiso 1 1 calc R U . . .
C20 C -0.2686(6) 0.3795(5) 0.2705(4) 0.0416(12) Uani 1 1 d . . . . .
H20 H -0.2180 0.4745 0.2996 0.050 Uiso 1 1 calc R U . . .
C21 C 1.2294(7) 0.7868(6) 0.3523(4) 0.0453(12) Uani 1 1 d . . . . .
H21 H 1.3000 0.8143 0.3170 0.054 Uiso 1 1 calc R U . . .
C22 C 1.2456(8) 0.6956(7) 0.4014(5) 0.0579(16) Uani 1 1 d . . . . .
H22 H 1.3230 0.6595 0.3967 0.070 Uiso 1 1 calc R U . . .
C23 C 1.1454(9) 0.6593(7) 0.4573(5) 0.0626(17) Uani 1 1 d . . . . .
H23 H 1.1563 0.6006 0.4925 0.075 Uiso 1 1 calc R U . . .
C24 C 1.0296(7) 0.7106(6) 0.4604(4) 0.0502(14) Uani 1 1 d . . . . .
H24 H 0.9609 0.6873 0.4978 0.060 Uiso 1 1 calc R U . . .
C25 C 1.0155(6) 0.7983(5) 0.4068(4) 0.0361(11) Uani 1 1 d . . . . .
C26 C 0.8902(6) 0.8531(5) 0.4029(4) 0.0358(10) Uani 1 1 d . . . . .
C27 C 0.7750(7) 0.8206(7) 0.4516(4) 0.0549(15) Uani 1 1 d . . . . .
H27 H 0.7746 0.7618 0.4884 0.066 Uiso 1 1 calc R U . . .
C28 C 0.6621(7) 0.8766(8) 0.4445(5) 0.0589(17) Uani 1 1 d . . . . .
H28 H 0.5853 0.8568 0.4772 0.071 Uiso 1 1 calc R U . . .
C29 C 0.6636(7) 0.9618(7) 0.3889(5) 0.0550(15) Uani 1 1 d . . . . .
H29 H 0.5871 0.9991 0.3820 0.066 Uiso 1 1 calc R U . . .
C30 C 0.7813(6) 0.9905(6) 0.3438(4) 0.0467(13) Uani 1 1 d . . . . .
H30 H 0.7822 1.0479 0.3058 0.056 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Mn1 N3 90.01(14) . . ?
O1 Mn1 O5 93.80(13) . 1_765 ?
N3 Mn1 O5 159.48(14) . 1_765 ?
O1 Mn1 O3 81.55(12) . 1_665 ?
N3 Mn1 O3 119.18(15) . 1_665 ?
O5 Mn1 O3 81.34(13) 1_765 1_665 ?
O1 Mn1 N2 93.43(14) . . ?
N3 Mn1 N2 72.05(15) . . ?
O5 Mn1 N2 87.59(14) 1_765 . ?
O3 Mn1 N2 167.47(15) 1_665 . ?
O1 Mn1 O6 146.98(13) . 1_765 ?
N3 Mn1 O6 122.99(14) . 1_765 ?
O5 Mn1 O6 55.90(12) 1_765 1_765 ?
O3 Mn1 O6 81.10(12) 1_665 1_765 ?
N2 Mn1 O6 97.56(14) . 1_765 ?
O1 Mn1 O4 116.95(13) . 1_665 ?
N3 Mn1 O4 78.49(13) . 1_665 ?
O5 Mn1 O4 117.12(12) 1_765 1_665 ?
O3 Mn1 O4 54.27(12) 1_665 1_665 ?
N2 Mn1 O4 137.42(14) . 1_665 ?
O6 Mn1 O4 73.50(13) 1_765 1_665 ?
O2 Mn2 O2 180.00(19) . 2_775 ?
O2 Mn2 O3 93.77(13) . 2_665 ?
O2 Mn2 O3 86.23(13) 2_775 2_665 ?
O2 Mn2 O3 86.23(13) . 1_665 ?
O2 Mn2 O3 93.77(13) 2_775 1_665 ?
O3 Mn2 O3 180.00(9) 2_665 1_665 ?
O2 Mn2 O7 89.50(13) . . ?
O2 Mn2 O7 90.50(13) 2_775 . ?
O3 Mn2 O7 93.03(12) 2_665 . ?
O3 Mn2 O7 86.97(12) 1_665 . ?
O2 Mn2 O7 90.50(13) . 2_775 ?
O2 Mn2 O7 89.50(13) 2_775 2_775 ?
O3 Mn2 O7 86.97(12) 2_665 2_775 ?
O3 Mn2 O7 93.03(12) 1_665 2_775 ?
O7 Mn2 O7 180.0 . 2_775 ?
C13 N1 C12 117.6(4) . . ?
C21 N2 C25 119.0(4) . . ?
C21 N2 Mn1 123.7(4) . . ?
C25 N2 Mn1 117.3(3) . . ?
C30 N3 C26 119.0(4) . . ?
C30 N3 Mn1 122.9(3) . . ?
C26 N3 Mn1 117.8(3) . . ?
C1 O1 Mn1 127.8(3) . . ?
C1 O2 Mn2 125.0(3) . . ?
C11 O3 Mn2 134.8(3) . 1_445 ?
C11 O3 Mn1 97.3(3) . 1_445 ?
Mn2 O3 Mn1 122.82(14) 1_445 1_445 ?
C11 O4 Mn1 87.3(3) . 1_445 ?
C18 O5 Mn1 93.2(3) . 1_345 ?
C18 O6 Mn1 87.0(3) . 1_345 ?
H2W O8 H1W 104.7 . . ?
O2 C1 O1 123.4(4) . . ?
O2 C1 C2 118.2(4) . . ?
O1 C1 C2 118.4(4) . . ?
C7 C2 C3 118.8(4) . . ?
C7 C2 C1 122.0(4) . . ?
C3 C2 C1 119.2(4) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 C8 120.1(4) . . ?
C6 C5 C8 121.5(4) . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C2 C7 C6 121.1(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C13 116.5(4) . . ?
C9 C8 C5 119.7(4) . . ?
C13 C8 C5 123.7(4) . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C12 C10 C9 119.1(4) . . ?
C12 C10 C11 123.8(4) . . ?
C9 C10 C11 117.0(4) . . ?
O4 C11 O3 120.9(4) . . ?
O4 C11 C10 119.6(4) . . ?
O3 C11 C10 119.4(4) . . ?
N1 C12 C10 121.6(4) . . ?
N1 C12 C14 117.2(4) . . ?
C10 C12 C14 121.2(4) . . ?
N1 C13 C8 125.5(4) . . ?
N1 C13 H13 117.3 . . ?
C8 C13 H13 117.3 . . ?
C15 C14 C20 118.5(4) . . ?
C15 C14 C12 121.1(4) . . ?
C20 C14 C12 120.4(4) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C19 C17 C16 119.0(4) . . ?
C19 C17 C18 122.3(4) . . ?
C16 C17 C18 118.7(4) . . ?
O6 C18 O5 121.4(4) . . ?
O6 C18 C17 119.3(4) . . ?
O5 C18 C17 119.3(4) . . ?
C17 C19 C20 120.6(5) . . ?
C17 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C14 C20 C19 120.6(5) . . ?
C14 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N2 C21 C22 122.1(6) . . ?
N2 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 119.1(6) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N2 C25 C24 121.3(5) . . ?
N2 C25 C26 116.1(4) . . ?
C24 C25 C26 122.6(5) . . ?
N3 C26 C27 120.6(5) . . ?
N3 C26 C25 116.6(4) . . ?
C27 C26 C25 122.8(5) . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 119.5(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 118.1(6) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
N3 C30 C29 123.5(5) . . ?
N3 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
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
Mn1 O1 2.187(4) . ?
Mn1 N3 2.258(4) . ?
Mn1 O5 2.276(3) 1_765 ?
Mn1 O3 2.280(3) 1_665 ?
Mn1 N2 2.280(4) . ?
Mn1 O6 2.412(4) 1_765 ?
Mn1 O4 2.495(4) 1_665 ?
Mn2 O2 2.147(3) . ?
Mn2 O2 2.147(3) 2_775 ?
Mn2 O3 2.202(3) 2_665 ?
Mn2 O3 2.202(3) 1_665 ?
Mn2 O7 2.231(3) . ?
Mn2 O7 2.231(3) 2_775 ?
N1 C13 1.339(6) . ?
N1 C12 1.347(6) . ?
N2 C21 1.331(7) . ?
N2 C25 1.348(7) . ?
N3 C30 1.324(7) . ?
N3 C26 1.346(6) . ?
O1 C1 1.271(6) . ?
O2 C1 1.252(6) . ?
O3 C11 1.257(6) . ?
O3 Mn2 2.202(3) 1_445 ?
O3 Mn1 2.280(3) 1_445 ?
O4 C11 1.256(6) . ?
O4 Mn1 2.495(4) 1_445 ?
O5 C18 1.261(6) . ?
O5 Mn1 2.276(3) 1_345 ?
O6 C18 1.263(6) . ?
O6 Mn1 2.412(4) 1_345 ?
O8 H2W 0.8109 . ?
O8 H1W 0.8501 . ?
C1 C2 1.489(6) . ?
C2 C7 1.381(7) . ?
C2 C3 1.397(6) . ?
C3 C4 1.379(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(7) . ?
C5 C8 1.491(6) . ?
C6 C7 1.389(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.387(6) . ?
C8 C13 1.382(7) . ?
C9 C10 1.401(6) . ?
C9 H9 0.9300 . ?
C10 C12 1.393(6) . ?
C10 C11 1.486(6) . ?
C12 C14 1.490(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(7) . ?
C14 C20 1.380(7) . ?
C15 C16 1.377(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(7) . ?
C16 H16 0.9300 . ?
C17 C19 1.374(7) . ?
C17 C18 1.505(6) . ?
C19 C20 1.384(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.387(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.472(7) . ?
C26 C27 1.397(8) . ?
C27 C28 1.377(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
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
Mn2 O2 C1 O1 -9.3(7) . . . . ?
Mn2 O2 C1 C2 171.0(3) . . . . ?
Mn1 O1 C1 O2 77.9(6) . . . . ?
Mn1 O1 C1 C2 -102.4(4) . . . . ?
O2 C1 C2 C7 -7.6(7) . . . . ?
O1 C1 C2 C7 172.8(5) . . . . ?
O2 C1 C2 C3 173.9(5) . . . . ?
O1 C1 C2 C3 -5.7(7) . . . . ?
C7 C2 C3 C4 -1.1(8) . . . . ?
C1 C2 C3 C4 177.4(5) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 C6 2.1(8) . . . . ?
C3 C4 C5 C8 -179.7(5) . . . . ?
C4 C5 C6 C7 -2.9(8) . . . . ?
C8 C5 C6 C7 179.0(5) . . . . ?
C3 C2 C7 C6 0.3(8) . . . . ?
C1 C2 C7 C6 -178.2(5) . . . . ?
C5 C6 C7 C2 1.8(8) . . . . ?
C4 C5 C8 C9 -30.5(7) . . . . ?
C6 C5 C8 C9 147.6(5) . . . . ?
C4 C5 C8 C13 145.8(5) . . . . ?
C6 C5 C8 C13 -36.1(8) . . . . ?
C13 C8 C9 C10 -1.3(7) . . . . ?
C5 C8 C9 C10 175.2(4) . . . . ?
C8 C9 C10 C12 1.7(7) . . . . ?
C8 C9 C10 C11 -176.7(4) . . . . ?
Mn1 O4 C11 O3 4.8(4) 1_445 . . . ?
Mn1 O4 C11 C10 -171.6(4) 1_445 . . . ?
Mn2 O3 C11 O4 148.5(4) 1_445 . . . ?
Mn1 O3 C11 O4 -5.3(5) 1_445 . . . ?
Mn2 O3 C11 C10 -35.1(6) 1_445 . . . ?
Mn1 O3 C11 C10 171.1(3) 1_445 . . . ?
C12 C10 C11 O4 -58.5(7) . . . . ?
C9 C10 C11 O4 119.9(5) . . . . ?
C12 C10 C11 O3 125.1(5) . . . . ?
C9 C10 C11 O3 -56.6(6) . . . . ?
C13 N1 C12 C10 -0.2(7) . . . . ?
C13 N1 C12 C14 -177.5(5) . . . . ?
C9 C10 C12 N1 -0.9(7) . . . . ?
C11 C10 C12 N1 177.4(5) . . . . ?
C9 C10 C12 C14 176.2(4) . . . . ?
C11 C10 C12 C14 -5.4(7) . . . . ?
C12 N1 C13 C8 0.6(8) . . . . ?
C9 C8 C13 N1 0.2(8) . . . . ?
C5 C8 C13 N1 -176.2(5) . . . . ?
N1 C12 C14 C15 129.1(5) . . . . ?
C10 C12 C14 C15 -48.2(7) . . . . ?
N1 C12 C14 C20 -52.0(6) . . . . ?
C10 C12 C14 C20 130.7(5) . . . . ?
C20 C14 C15 C16 -1.1(7) . . . . ?
C12 C14 C15 C16 177.8(4) . . . . ?
C14 C15 C16 C17 -2.3(7) . . . . ?
C15 C16 C17 C19 2.9(7) . . . . ?
C15 C16 C17 C18 -177.3(4) . . . . ?
Mn1 O6 C18 O5 -15.6(4) 1_345 . . . ?
Mn1 O6 C18 C17 162.4(4) 1_345 . . . ?
Mn1 O5 C18 O6 16.6(5) 1_345 . . . ?
Mn1 O5 C18 C17 -161.5(3) 1_345 . . . ?
C19 C17 C18 O6 -6.5(7) . . . . ?
C16 C17 C18 O6 173.7(4) . . . . ?
C19 C17 C18 O5 171.5(5) . . . . ?
C16 C17 C18 O5 -8.2(6) . . . . ?
C16 C17 C19 C20 -0.2(8) . . . . ?
C18 C17 C19 C20 -180.0(5) . . . . ?
C15 C14 C20 C19 3.9(8) . . . . ?
C12 C14 C20 C19 -175.1(5) . . . . ?
C17 C19 C20 C14 -3.2(8) . . . . ?
C25 N2 C21 C22 1.3(9) . . . . ?
Mn1 N2 C21 C22 -177.0(5) . . . . ?
N2 C21 C22 C23 -2.8(10) . . . . ?
C21 C22 C23 C24 2.0(11) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
C21 N2 C25 C24 1.0(8) . . . . ?
Mn1 N2 C25 C24 179.4(4) . . . . ?
C21 N2 C25 C26 -178.1(5) . . . . ?
Mn1 N2 C25 C26 0.3(6) . . . . ?
C23 C24 C25 N2 -1.7(9) . . . . ?
C23 C24 C25 C26 177.4(6) . . . . ?
C30 N3 C26 C27 -3.2(8) . . . . ?
Mn1 N3 C26 C27 -176.9(4) . . . . ?
C30 N3 C26 C25 178.5(5) . . . . ?
Mn1 N3 C26 C25 4.7(6) . . . . ?
N2 C25 C26 N3 -3.3(7) . . . . ?
C24 C25 C26 N3 177.6(5) . . . . ?
N2 C25 C26 C27 178.4(5) . . . . ?
C24 C25 C26 C27 -0.7(8) . . . . ?
N3 C26 C27 C28 1.6(9) . . . . ?
C25 C26 C27 C28 179.8(6) . . . . ?
C26 C27 C28 C29 0.8(10) . . . . ?
C27 C28 C29 C30 -1.4(10) . . . . ?
C26 N3 C30 C29 2.6(9) . . . . ?
Mn1 N3 C30 C29 176.0(5) . . . . ?
C28 C29 C30 N3 -0.3(10) . . . . ?
