#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:28:22 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060122.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_7060122
loop_
_publ_author_name
'Lu, Lu'
'Wang, Jun'
'Shi, Chuncheng'
'Sun, Yanchun'
'Wu, Weiping'
'Pan, Ying'
'Muddassir, Mohd.'
_publ_section_title
;
 Four structural diversity MOF-photocatalysts readily prepared for the
 degradation of the methyl violet dye under UV-visible light
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              551
_journal_page_last               560
_journal_paper_doi               10.1039/D0NJ04478D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C76 H60 Mn2 N2 O32'
_chemical_formula_sum            'C76 H60 Mn2 N2 O32'
_chemical_formula_weight         1623.14
_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_date             2020-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-13 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                92.819(2)
_cell_angle_beta                 101.376(2)
_cell_angle_gamma                112.551(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9317(11)
_cell_length_b                   10.6571(14)
_cell_length_c                   21.888(3)
_cell_measurement_reflns_used    3800
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.455
_cell_measurement_theta_min      2.416
_cell_volume                     1868.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11336
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         1.916
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0519 before and 0.0293 after correction. The Ratio of minimum to maximum transmission is 0.8953. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0687P)²+0.5282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6060
_reflns_number_total             8160
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04478d2.cif
_cod_data_source_block           yyyy
_cod_depositor_comments
'Adding full bibliography for 7060122--7060125.cif.'
_cod_database_code               7060122
_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_max   0.934
_shelx_estimated_absorpt_t_min   0.896
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C27(H27), C3(H3A), C31(H31), C18(H18), C20(H20), C5(H5A), C29(H29),
 C22(H22), C12(H12), C15(H15), C11(H11), C14(H14A), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O8(H8), O5(H5), O14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.20974(5) 0.52057(4) -0.00188(2) 0.02990(12) Uani 1 1 d . . . . .
O2 O 0.2747(2) 0.5920(2) 0.11272(8) 0.0401(5) Uani 1 1 d . . . . .
O13 O 0.3198(3) 0.0368(2) -0.18712(8) 0.0413(5) Uani 1 1 d . . . . .
O11 O 0.1263(3) 0.5249(2) -0.11910(8) 0.0449(5) Uani 1 1 d . . . . .
O3 O 0.5763(3) 0.1592(2) 0.18689(9) 0.0458(5) Uani 1 1 d . . . . .
H3 H 0.6242 0.1074 0.1931 0.069 Uiso 1 1 calc GR . . . .
O9 O 0.4894(3) 0.5736(2) 0.34980(8) 0.0521(6) Uani 1 1 d . . . . .
O8 O 1.0223(3) 0.6767(2) 0.81040(8) 0.0453(5) Uani 1 1 d . . . . .
H8 H 1.0670 0.6359 0.8332 0.068 Uiso 1 1 calc GR . . . .
O6 O 0.8275(3) 1.1504(2) 0.90571(8) 0.0446(5) Uani 1 1 d . . . . .
O12 O 0.2170(3) 0.3823(2) -0.07356(8) 0.0433(5) Uani 1 1 d . . . . .
O1 O 0.3145(2) 0.4238(2) 0.06785(8) 0.0403(5) Uani 1 1 d . . . . .
C1 C 0.3253(3) 0.4969(2) 0.11656(10) 0.0265(5) Uani 1 1 d . . . . .
O7 O 1.0418(3) 0.7892(2) 0.90224(8) 0.0452(5) Uani 1 1 d . . . . .
O5 O 0.7297(3) 1.2109(2) 0.81534(8) 0.0437(5) Uani 1 1 d . . . . .
H5 H 0.7291 1.2729 0.8388 0.066 Uiso 1 1 calc GR . . . .
O14 O 0.2694(3) 0.0107(2) -0.29227(8) 0.0520(6) Uani 1 1 d . . . . .
H14 H 0.2888 -0.0575 -0.2864 0.078 Uiso 1 1 calc GR . . . .
C2 C 0.3979(3) 0.4665(2) 0.17895(10) 0.0253(5) Uani 1 1 d . . . . .
O4 O 0.6568(3) 0.2029(2) 0.29198(9) 0.0511(5) Uani 1 1 d . . . . .
C7 C 0.4020(3) 0.5365(3) 0.23486(11) 0.0309(5) Uani 1 1 d . . . . .
H7 H 0.3576 0.6025 0.2341 0.037 Uiso 1 1 calc R . . . .
C25 C 0.1672(3) 0.4253(3) -0.12246(11) 0.0291(5) Uani 1 1 d . . . . .
C26 C 0.1581(3) 0.3532(2) -0.18469(10) 0.0254(5) Uani 1 1 d . . . . .
C32 C 0.2709(3) 0.0694(3) -0.24015(11) 0.0313(5) Uani 1 1 d . . . . .
C27 C 0.2166(3) 0.2493(2) -0.18468(10) 0.0269(5) Uani 1 1 d . . . . .
H27 H 0.2598 0.2261 -0.1468 0.032 Uiso 1 1 calc R . . . .
C24 C 1.0025(3) 0.7702(3) 0.84508(11) 0.0300(5) Uani 1 1 d . . . . .
C3 C 0.4611(3) 0.3660(2) 0.17992(11) 0.0276(5) Uani 1 1 d . . . . .
H3A H 0.4586 0.3194 0.1424 0.033 Uiso 1 1 calc R . . . .
C10 C 0.4953(4) 0.7509(3) 0.42004(12) 0.0431(7) Uani 1 1 d . . . . .
C9 C 0.4347(4) 0.6826(3) 0.35281(12) 0.0480(8) Uani 1 1 d . . . . .
H9A H 0.3140 0.6470 0.3402 0.058 Uiso 1 1 calc R . . . .
H9B H 0.4807 0.7477 0.3250 0.058 Uiso 1 1 calc R . . . .
C8 C 0.5913(3) 0.2255(3) 0.23803(12) 0.0324(6) Uani 1 1 d . . . . .
C30 C 0.0902(3) 0.3188(3) -0.29785(11) 0.0330(6) Uani 1 1 d . . . . .
C21 C 0.9249(3) 0.8543(2) 0.80856(10) 0.0266(5) Uani 1 1 d . . . . .
C13 C 0.6094(4) 0.8783(3) 0.54482(12) 0.0477(8) Uani 1 1 d . . . . .
O10 O 0.7624(3) 0.8827(2) 0.64716(8) 0.0529(6) Uani 1 1 d . . . . .
C31 C 0.0946(3) 0.3875(3) -0.24109(11) 0.0312(5) Uani 1 1 d . . . . .
H31 H 0.0548 0.4563 -0.2413 0.037 Uiso 1 1 calc R . . . .
C23 C 0.7917(3) 1.1354(2) 0.84881(11) 0.0290(5) Uani 1 1 d . . . . .
C18 C 0.7736(3) 1.0102(3) 0.74484(10) 0.0311(5) Uani 1 1 d . . . . .
H18 H 0.7237 1.0628 0.7236 0.037 Uiso 1 1 calc R . . . .
C20 C 0.8933(3) 0.9517(2) 0.84217(10) 0.0260(5) Uani 1 1 d . . . . .
H20 H 0.9220 0.9642 0.8859 0.031 Uiso 1 1 calc R . . . .
C19 C 0.8193(3) 1.0297(2) 0.81061(10) 0.0264(5) Uani 1 1 d . . . . .
C5 C 0.5347(3) 0.4062(3) 0.29324(11) 0.0343(6) Uani 1 1 d . . . . .
H5A H 0.5806 0.3861 0.3315 0.041 Uiso 1 1 calc R . . . .
C28 C 0.2105(3) 0.1808(2) -0.24099(10) 0.0273(5) Uani 1 1 d . . . . .
C16 C 0.6651(4) 0.9464(4) 0.61239(12) 0.0543(9) Uani 1 1 d . . . . .
H16A H 0.7313 1.0438 0.6148 0.065 Uiso 1 1 calc R . . . .
H16B H 0.5691 0.9350 0.6295 0.065 Uiso 1 1 calc R . . . .
C29 C 0.1468(3) 0.2151(3) -0.29838(11) 0.0327(6) Uani 1 1 d . . . . .
H29 H 0.1427 0.1688 -0.3362 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8036(3) 0.9114(3) 0.71175(11) 0.0336(6) Uani 1 1 d . . . . .
C6 C 0.4728(3) 0.5075(3) 0.29200(11) 0.0342(6) Uani 1 1 d . . . . .
C4 C 0.5281(3) 0.3351(2) 0.23716(11) 0.0285(5) Uani 1 1 d . . . . .
C22 C 0.8801(3) 0.8335(3) 0.74335(11) 0.0327(6) Uani 1 1 d . . . . .
H22 H 0.9010 0.7680 0.7209 0.039 Uiso 1 1 calc R . . . .
C12 C 0.6706(5) 0.9449(4) 0.49821(15) 0.0713(11) Uani 1 1 d . . . . .
H12 H 0.7511 1.0344 0.5078 0.086 Uiso 1 1 calc R . . . .
C15 C 0.4329(6) 0.6826(5) 0.46678(16) 0.0965(17) Uani 1 1 d . . . . .
H15 H 0.3513 0.5936 0.4570 0.116 Uiso 1 1 calc R . . . .
C11 C 0.6143(5) 0.8806(4) 0.43581(14) 0.0666(10) Uani 1 1 d . . . . .
H11 H 0.6592 0.9277 0.4046 0.080 Uiso 1 1 calc R . . . .
C14 C 0.4911(7) 0.7459(5) 0.52875(16) 0.108(2) Uani 1 1 d . . . . .
H14A H 0.4491 0.6977 0.5601 0.130 Uiso 1 1 calc R . . . .
O15 O 0.0286(3) 0.3633(2) -0.35121(8) 0.0525(6) Uani 1 1 d . . . . .
C33 C 0.0689(4) 0.3296(3) -0.40804(12) 0.0478(8) Uani 1 1 d . . . . .
H33A H 0.0033 0.2335 -0.4244 0.057 Uiso 1 1 calc R . . . .
H33B H 0.1860 0.3457 -0.4000 0.057 Uiso 1 1 calc R . . . .
C34 C 0.0313(4) 0.4186(3) -0.45522(12) 0.0448(7) Uani 1 1 d . . . . .
C35 C 0.0440(5) 0.5482(3) -0.43678(13) 0.0584(9) Uani 1 1 d . . . . .
H35 H 0.0727 0.5816 -0.3942 0.070 Uiso 1 1 calc R . . . .
C36 C -0.0141(5) 0.3705(3) -0.51865(13) 0.0590(9) Uani 1 1 d . . . . .
H36 H -0.0249 0.2825 -0.5318 0.071 Uiso 1 1 calc R . . . .
O1W O 0.0574(2) 0.64177(19) -0.00170(9) 0.0286(4) Uani 1 1 d . . . . .
N1 N 0.4394(3) 0.7013(3) -0.00143(12) 0.0499(6) Uani 1 1 d . . . . .
C37 C 0.5673(4) 0.7804(3) 0.00029(14) 0.0490(7) Uani 1 1 d . . . . .
C38 C 0.7350(5) 0.8816(4) 0.0029(2) 0.0815(12) Uani 1 1 d . . . . .
H38A H 0.8112 0.8372 0.0070 0.122 Uiso 1 1 calc GR . . . .
H38B H 0.7688 0.9510 0.0384 0.122 Uiso 1 1 calc GR . . . .
H38C H 0.7354 0.9231 -0.0351 0.122 Uiso 1 1 calc GR . . . .
H1WA H 0.054(4) 0.684(3) -0.0337(16) 0.059(10) Uiso 1 1 d . . . . .
H1WB H 0.087(4) 0.693(3) 0.0261(15) 0.045(10) Uiso 1 1 d . . . . .
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'
Mn Mn 0.3368 0.7283 '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'
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
O12 Mn1 O2 145.32(6) . . ?
O12 Mn1 O1 89.48(7) . . ?
O12 Mn1 O1W 131.67(7) . . ?
O12 Mn1 O1W 88.87(7) . 2_565 ?
O12 Mn1 N1 100.12(9) . . ?
O1 Mn1 O2 55.85(6) . . ?
O1 Mn1 O1W 87.89(7) . 2_565 ?
O1 Mn1 O1W 134.01(7) . . ?
O1 Mn1 N1 98.44(9) . . ?
O1W Mn1 O2 81.29(6) . . ?
O1W Mn1 O2 90.41(7) 2_565 . ?
O1W Mn1 O1W 75.50(7) . 2_565 ?
O1W Mn1 N1 93.70(9) . . ?
N1 Mn1 O2 85.79(8) . . ?
N1 Mn1 O1W 169.00(8) . 2_565 ?
C1 O2 Mn1 84.16(13) . . ?
C8 O3 H3 109.5 . . ?
C6 O9 C9 118.77(19) . . ?
C24 O8 H8 109.5 . . ?
C25 O12 Mn1 101.81(16) . . ?
C1 O1 Mn1 99.46(15) . . ?
O2 C1 C2 121.3(2) . . ?
O1 C1 O2 120.5(2) . . ?
O1 C1 C2 118.1(2) . . ?
C23 O5 H5 109.5 . . ?
C32 O14 H14 109.5 . . ?
C7 C2 C1 121.1(2) . . ?
C7 C2 C3 120.3(2) . . ?
C3 C2 C1 118.6(2) . . ?
C2 C7 H7 120.1 . . ?
C2 C7 C6 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
O11 C25 O12 120.6(2) . . ?
O11 C25 C26 121.5(2) . . ?
O12 C25 C26 117.8(2) . . ?
C27 C26 C25 118.3(2) . . ?
C31 C26 C25 121.9(2) . . ?
C31 C26 C27 119.8(2) . . ?
O13 C32 C28 118.0(2) . . ?
O14 C32 O13 123.6(2) . . ?
O14 C32 C28 118.4(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
O8 C24 C21 114.5(2) . . ?
O7 C24 O8 124.1(2) . . ?
O7 C24 C21 121.3(2) . . ?
C2 C3 H3A 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3A 120.1 . . ?
C15 C10 C9 120.6(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 C15 118.5(3) . . ?
O9 C9 C10 106.8(2) . . ?
O9 C9 H9A 110.4 . . ?
O9 C9 H9B 110.4 . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
O3 C8 O4 123.8(2) . . ?
O3 C8 C4 118.6(2) . . ?
O4 C8 C4 117.6(2) . . ?
C29 C30 C31 120.7(2) . . ?
O15 C30 C31 115.3(2) . . ?
O15 C30 C29 124.0(2) . . ?
C20 C21 C24 117.9(2) . . ?
C22 C21 C24 121.7(2) . . ?
C22 C21 C20 120.3(2) . . ?
C12 C13 C16 121.9(3) . . ?
C12 C13 C14 117.8(3) . . ?
C14 C13 C16 120.3(3) . . ?
C17 O10 C16 117.9(2) . . ?
C26 C31 C30 120.0(2) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
O6 C23 O5 123.9(2) . . ?
O6 C23 C19 121.8(2) . . ?
O5 C23 C19 114.3(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C18 C19 C23 121.6(2) . . ?
C20 C19 C23 118.0(2) . . ?
C20 C19 C18 120.4(2) . . ?
C6 C5 H5A 120.1 . . ?
C6 C5 C4 119.8(2) . . ?
C4 C5 H5A 120.1 . . ?
C27 C28 C32 119.3(2) . . ?
C27 C28 C29 120.6(2) . . ?
C29 C28 C32 120.0(2) . . ?
C13 C16 H16A 110.2 . . ?
C13 C16 H16B 110.2 . . ?
O10 C16 C13 107.4(2) . . ?
O10 C16 H16A 110.2 . . ?
O10 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
O10 C17 C18 124.1(2) . . ?
O10 C17 C22 115.3(2) . . ?
C18 C17 C22 120.7(2) . . ?
O9 C6 C7 124.8(2) . . ?
O9 C6 C5 115.0(2) . . ?
C5 C6 C7 120.2(2) . . ?
C3 C4 C8 119.6(2) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 C8 120.2(2) . . ?
C21 C22 C17 119.4(2) . . ?
C21 C22 H22 120.3 . . ?
C17 C22 H22 120.3 . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C10 C15 H15 119.9 . . ?
C10 C15 C14 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C30 O15 C33 117.2(2) . . ?
O15 C33 H33A 110.1 . . ?
O15 C33 H33B 110.1 . . ?
O15 C33 C34 108.2(2) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C35 C34 C33 121.8(2) . . ?
C35 C34 C36 118.6(3) . . ?
C36 C34 C33 119.6(3) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(3) . 2_564 ?
C36 C35 H35 119.8 2_564 . ?
C34 C36 C35 120.9(3) . 2_564 ?
C34 C36 H36 119.6 . . ?
C35 C36 H36 119.6 2_564 . ?
Mn1 O1W Mn1 104.50(7) . 2_565 ?
Mn1 O1W H1WA 112(2) 2_565 . ?
Mn1 O1W H1WA 113(2) . . ?
Mn1 O1W H1WB 112(3) . . ?
Mn1 O1W H1WB 108(2) 2_565 . ?
H1WA O1W H1WB 108(3) . . ?
C37 N1 Mn1 169.9(3) . . ?
N1 C37 C38 178.9(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 O2 2.4715(17) . ?
Mn1 O12 2.1269(18) . ?
Mn1 O1 2.1450(18) . ?
Mn1 O1W 2.2068(18) . ?
Mn1 O1W 2.3692(19) 2_565 ?
Mn1 N1 2.209(3) . ?
O2 C1 1.258(3) . ?
O13 C32 1.271(3) . ?
O11 C25 1.252(3) . ?
O3 H3 0.8200 . ?
O3 C8 1.249(3) . ?
O9 C9 1.426(3) . ?
O9 C6 1.370(3) . ?
O8 H8 0.8200 . ?
O8 C24 1.309(3) . ?
O6 C23 1.210(3) . ?
O12 C25 1.253(3) . ?
O1 C1 1.254(3) . ?
C1 C2 1.498(3) . ?
O7 C24 1.215(3) . ?
O5 H5 0.8200 . ?
O5 C23 1.315(3) . ?
O14 H14 0.8200 . ?
O14 C32 1.269(3) . ?
C2 C7 1.388(3) . ?
C2 C3 1.389(3) . ?
O4 C8 1.288(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.391(3) . ?
C25 C26 1.503(3) . ?
C26 C27 1.394(3) . ?
C26 C31 1.380(3) . ?
C32 C28 1.480(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(3) . ?
C24 C21 1.501(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.390(3) . ?
C10 C9 1.505(3) . ?
C10 C15 1.369(5) . ?
C10 C11 1.357(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 C4 1.479(3) . ?
C30 C31 1.396(3) . ?
C30 C29 1.382(3) . ?
C30 O15 1.376(3) . ?
C21 C20 1.389(3) . ?
C21 C22 1.386(3) . ?
C13 C16 1.513(4) . ?
C13 C12 1.356(4) . ?
C13 C14 1.375(5) . ?
O10 C16 1.428(3) . ?
O10 C17 1.376(3) . ?
C31 H31 0.9300 . ?
C23 C19 1.493(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(3) . ?
C18 C17 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.380(3) . ?
C5 H5A 0.9300 . ?
C5 C6 1.388(4) . ?
C5 C4 1.389(3) . ?
C28 C29 1.399(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C29 H29 0.9300 . ?
C17 C22 1.393(3) . ?
C22 H22 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.400(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.388(5) . ?
C11 H11 0.9300 . ?
C14 H14A 0.9300 . ?
O15 C33 1.428(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.511(4) . ?
C34 C35 1.375(4) . ?
C34 C36 1.380(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(4) 2_564 ?
C36 C35 1.390(4) 2_564 ?
C36 H36 0.9300 . ?
O1W Mn1 2.3692(19) 2_565 ?
O1W H1WA 0.85(3) . ?
O1W H1WB 0.73(3) . ?
N1 C37 1.122(4) . ?
C37 C38 1.460(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
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
Mn1 O2 C1 O1 -1.6(2) . . . . ?
Mn1 O2 C1 C2 179.1(2) . . . . ?
Mn1 O12 C25 O11 -1.3(3) . . . . ?
Mn1 O12 C25 C26 178.91(17) . . . . ?
Mn1 O1 C1 O2 1.8(3) . . . . ?
Mn1 O1 C1 C2 -178.86(18) . . . . ?
O2 C1 C2 C7 4.2(4) . . . . ?
O2 C1 C2 C3 -176.0(2) . . . . ?
O13 C32 C28 C27 3.0(4) . . . . ?
O13 C32 C28 C29 -176.5(2) . . . . ?
O11 C25 C26 C27 175.6(2) . . . . ?
O11 C25 C26 C31 -4.1(4) . . . . ?
O3 C8 C4 C3 -3.0(4) . . . . ?
O3 C8 C4 C5 176.7(2) . . . . ?
O8 C24 C21 C20 177.3(2) . . . . ?
O8 C24 C21 C22 -0.5(4) . . . . ?
O6 C23 C19 C18 178.3(2) . . . . ?
O6 C23 C19 C20 -2.3(4) . . . . ?
O12 C25 C26 C27 -4.6(3) . . . . ?
O12 C25 C26 C31 175.7(2) . . . . ?
O1 C1 C2 C7 -175.1(2) . . . . ?
O1 C1 C2 C3 4.7(3) . . . . ?
C1 C2 C7 C6 -178.9(2) . . . . ?
C1 C2 C3 C4 -179.5(2) . . . . ?
O7 C24 C21 C20 -2.4(4) . . . . ?
O7 C24 C21 C22 179.9(2) . . . . ?
O5 C23 C19 C18 -3.2(4) . . . . ?
O5 C23 C19 C20 176.2(2) . . . . ?
O14 C32 C28 C27 -177.7(2) . . . . ?
O14 C32 C28 C29 2.8(4) . . . . ?
C2 C7 C6 O9 177.4(2) . . . . ?
C2 C7 C6 C5 -1.9(4) . . . . ?
C2 C3 C4 C8 178.4(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
O4 C8 C4 C3 178.0(2) . . . . ?
O4 C8 C4 C5 -2.4(4) . . . . ?
C7 C2 C3 C4 0.2(4) . . . . ?
C25 C26 C27 C28 -179.9(2) . . . . ?
C25 C26 C31 C30 179.2(2) . . . . ?
C26 C27 C28 C32 -179.1(2) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C32 C28 C29 C30 179.5(2) . . . . ?
C27 C26 C31 C30 -0.4(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C24 C21 C20 C19 -178.8(2) . . . . ?
C24 C21 C22 C17 178.0(2) . . . . ?
C3 C2 C7 C6 1.3(4) . . . . ?
C10 C15 C14 C13 1.2(9) . . . . ?
C9 O9 C6 C7 -1.6(4) . . . . ?
C9 O9 C6 C5 177.7(3) . . . . ?
C9 C10 C15 C14 179.2(4) . . . . ?
C9 C10 C11 C12 179.7(3) . . . . ?
C30 O15 C33 C34 -164.7(2) . . . . ?
C21 C20 C19 C23 -178.5(2) . . . . ?
C21 C20 C19 C18 0.9(4) . . . . ?
C13 C12 C11 C10 1.0(6) . . . . ?
O10 C17 C22 C21 -179.4(2) . . . . ?
C31 C26 C27 C28 -0.2(4) . . . . ?
C31 C30 C29 C28 -0.7(4) . . . . ?
C31 C30 O15 C33 160.7(3) . . . . ?
C18 C17 C22 C21 0.7(4) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C19 C18 C17 O10 179.3(2) . . . . ?
C19 C18 C17 C22 -0.8(4) . . . . ?
C16 C13 C12 C11 -178.6(3) . . . . ?
C16 C13 C14 C15 177.5(5) . . . . ?
C16 O10 C17 C18 -7.8(4) . . . . ?
C16 O10 C17 C22 172.3(3) . . . . ?
C29 C30 C31 C26 0.9(4) . . . . ?
C29 C30 O15 C33 -18.6(4) . . . . ?
C17 O10 C16 C13 -169.3(3) . . . . ?
C17 C18 C19 C23 179.4(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C6 O9 C9 C10 -170.2(3) . . . . ?
C6 C5 C4 C3 0.6(4) . . . . ?
C6 C5 C4 C8 -179.0(2) . . . . ?
C4 C5 C6 O9 -178.4(2) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C22 C21 C20 C19 -1.0(4) . . . . ?
C12 C13 C16 O10 -110.1(4) . . . . ?
C12 C13 C14 C15 -1.3(8) . . . . ?
C15 C10 C9 O9 -66.9(4) . . . . ?
C15 C10 C11 C12 -1.1(6) . . . . ?
C11 C10 C9 O9 112.3(4) . . . . ?
C11 C10 C15 C14 0.0(7) . . . . ?
C14 C13 C16 O10 71.1(5) . . . . ?
C14 C13 C12 C11 0.2(6) . . . . ?
O15 C30 C31 C26 -178.4(2) . . . . ?
O15 C30 C29 C28 178.5(2) . . . . ?
O15 C33 C34 C35 30.5(4) . . . . ?
O15 C33 C34 C36 -150.7(3) . . . . ?
C33 C34 C35 C36 177.8(3) . . . 2_564 ?
C33 C34 C36 C35 -177.8(3) . . . 2_564 ?
C35 C34 C36 C35 1.0(6) . . . 2_564 ?
C36 C34 C35 C36 -1.0(6) . . . 2_564 ?
