#------------------------------------------------------------------------------
#$Date: 2015-08-07 04:57:55 +0300 (Fri, 07 Aug 2015) $
#$Revision: 153017 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/00/2020074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020074
loop_
_publ_author_name
'Wang, Jing'
'Jia, Chunmei'
'Feng, Xiao'
'Yuan, Wenbing'
_publ_section_title
;
 A new one-dimensional coordination polymer of
 5-(1,3-dioxo-4,5,6,7-tetraphenylisoindolin-2-yl)isophthalic acid with
 manganese
;
_journal_coeditor_code           DT3035
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615014217
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Mn (C40 H23 N1 O6) (C H4 O) (C3 H7 N O)], C3 H7 NO'
_chemical_formula_moiety         'C44 H34 Mn N2 O8, C3 H7 NO'
_chemical_formula_sum            'C47 H41 Mn N3 O9'
_chemical_formula_weight         846.77
_chemical_name_systematic
'catena-Poly[[(dimethylformamide-κO)[μ₃-5-(1,3-dioxo-4,5,6,7-tetraphenylisoindolin-2-yl)isophthalato-κ⁴O¹,O^1'^:O³:O^3'^](methanol-κO)manganese(III)] dimethylformamide monosolvate]'
_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                90.673(5)
_cell_angle_beta                 98.120(4)
_cell_angle_gamma                110.761(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3336(4)
_cell_length_b                   14.3984(10)
_cell_length_c                   15.2649(8)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.34
_cell_volume                     2097.8(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXL (Sheldrick, 2008)
;
_computing_publication_material
;
APEX2 (Bruker, 2014)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14942
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7389
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+0.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                5223
_reflns_number_total             7389
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            dt3035sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               2020074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.1812(2) 0.42880(17) 0.38770(16) 0.0280(6) Uani d . 1 1
C C2 0.2430(2) 0.45821(18) 0.47640(16) 0.0295(6) Uani d . 1 1
C C3 0.2575(2) 0.55645(18) 0.50517(16) 0.0295(6) Uani d . 1 1
C C4 0.2150(2) 0.61977(18) 0.44780(16) 0.0315(6) Uani d . 1 1
C C5 0.1557(2) 0.58829(18) 0.35810(16) 0.0305(6) Uani d . 1 1
C C6 0.1379(2) 0.49097(18) 0.33217(16) 0.0294(6) Uani d . 1 1
C C7 0.0684(2) 0.43477(19) 0.24478(18) 0.0343(6) Uani d . 1 1
C C8 0.1540(2) 0.33317(19) 0.33483(17) 0.0321(6) Uani d . 1 1
C C9 0.1132(3) 0.65298(18) 0.29307(17) 0.0362(6) Uani d . 1 1
C C10 0.1763(3) 0.6769(2) 0.2184(2) 0.0553(8) Uani d . 1 1
H H10 0.2526 0.6570 0.2106 0.066 Uiso calc R 1 1
C C11 0.1286(4) 0.7299(3) 0.1548(2) 0.0726(10) Uani d . 1 1
H H11 0.1730 0.7467 0.1038 0.087 Uiso calc R 1 1
C C12 0.0181(4) 0.7585(3) 0.1648(2) 0.0717(10) Uani d . 1 1
H H12 -0.0159 0.7931 0.1200 0.086 Uiso calc R 1 1
C C13 -0.0429(3) 0.7369(2) 0.2397(2) 0.0614(9) Uani d . 1 1
H H13 -0.1185 0.7575 0.2475 0.074 Uiso calc R 1 1
C C14 0.0051(3) 0.6854(2) 0.3038(2) 0.0450(7) Uani d . 1 1
H H14 -0.0366 0.6719 0.3561 0.054 Uiso calc R 1 1
C C15 0.2338(2) 0.72254(19) 0.48178(17) 0.0364(6) Uani d . 1 1
C C16 0.3170(3) 0.8053(2) 0.4445(2) 0.0497(8) Uani d . 1 1
H H16 0.3607 0.7970 0.3958 0.060 Uiso calc R 1 1
C C17 0.3372(3) 0.8999(2) 0.4774(2) 0.0671(10) Uani d . 1 1
H H17 0.3946 0.9563 0.4513 0.081 Uiso calc R 1 1
C C18 0.2739(4) 0.9128(3) 0.5484(3) 0.0723(11) Uani d . 1 1
H H18 0.2889 0.9780 0.5716 0.087 Uiso calc R 1 1
C C19 0.1900(3) 0.8316(3) 0.5850(2) 0.0616(9) Uani d . 1 1
H H19 0.1456 0.8402 0.6333 0.074 Uiso calc R 1 1
C C20 0.1696(3) 0.7372(2) 0.55206(19) 0.0452(7) Uani d . 1 1
H H20 0.1106 0.6812 0.5778 0.054 Uiso calc R 1 1
C C21 0.3198(2) 0.59491(18) 0.59910(16) 0.0328(6) Uani d . 1 1
C C22 0.4483(3) 0.6727(2) 0.61892(19) 0.0442(7) Uani d . 1 1
H H22 0.4999 0.7004 0.5727 0.053 Uiso calc R 1 1
C C23 0.5009(3) 0.7097(2) 0.7056(2) 0.0580(9) Uani d . 1 1
H H23 0.5889 0.7627 0.7187 0.070 Uiso calc R 1 1
C C24 0.4278(3) 0.6708(3) 0.7728(2) 0.0655(10) Uani d . 1 1
H H24 0.4642 0.6975 0.8321 0.079 Uiso calc R 1 1
C C25 0.3019(3) 0.5932(3) 0.75458(19) 0.0620(9) Uani d . 1 1
H H25 0.2515 0.5655 0.8013 0.074 Uiso calc R 1 1
C C26 0.2486(3) 0.5554(2) 0.66821(18) 0.0444(7) Uani d . 1 1
H H26 0.1616 0.5013 0.6560 0.053 Uiso calc R 1 1
C C27 0.2915(2) 0.39208(18) 0.53592(16) 0.0323(6) Uani d . 1 1
C C28 0.4247(3) 0.4253(2) 0.58625(17) 0.0414(7) Uani d . 1 1
H H28 0.4864 0.4917 0.5825 0.050 Uiso calc R 1 1
C C29 0.4684(3) 0.3637(3) 0.6413(2) 0.0547(8) Uani d . 1 1
H H29 0.5599 0.3878 0.6749 0.066 Uiso calc R 1 1
C C30 0.3815(4) 0.2679(3) 0.6483(2) 0.0644(9) Uani d . 1 1
H H30 0.4116 0.2259 0.6870 0.077 Uiso calc R 1 1
C C31 0.2507(3) 0.2334(2) 0.5989(2) 0.0570(8) Uani d . 1 1
H H31 0.1903 0.1667 0.6029 0.068 Uiso calc R 1 1
C C32 0.2056(3) 0.2947(2) 0.54328(18) 0.0414(7) Uani d . 1 1
H H32 0.1143 0.2695 0.5096 0.050 Uiso calc R 1 1
C C33 0.0371(2) 0.26727(18) 0.18019(16) 0.0305(6) Uani d . 1 1
C C34 -0.1031(2) 0.22500(18) 0.14403(16) 0.0320(6) Uani d . 1 1
H H34 -0.1709 0.2438 0.1679 0.038 Uiso calc R 1 1
C C35 -0.1440(2) 0.15485(17) 0.07257(15) 0.0280(6) Uani d . 1 1
C C36 -0.0431(2) 0.12884(17) 0.03781(15) 0.0276(5) Uani d . 1 1
H H36 -0.0708 0.0799 -0.0103 0.033 Uiso calc R 1 1
C C37 0.0976(2) 0.17370(17) 0.07278(15) 0.0277(6) Uani d . 1 1
C C38 0.1373(2) 0.24164(17) 0.14548(16) 0.0305(6) Uani d . 1 1
H H38 0.2331 0.2705 0.1714 0.037 Uiso calc R 1 1
C C39 0.2107(2) 0.15265(18) 0.03247(17) 0.0328(6) Uani d . 1 1
C C40 -0.2964(2) 0.10917(19) 0.03119(16) 0.0323(6) Uani d . 1 1
C C41 -0.4282(6) 0.4761(4) -0.1133(3) 0.1265(17) Uani d . 1 1
H H41A -0.3774 0.4970 -0.1635 0.190 Uiso calc R 1 1
H H41B -0.4460 0.5326 -0.0881 0.190 Uiso calc R 1 1
H H41C -0.5175 0.4219 -0.1336 0.190 Uiso calc R 1 1
C C42 -0.2125(5) 0.5149(3) -0.0003(3) 0.1153(17) Uani d . 1 1
H H42A -0.1613 0.4807 0.0375 0.173 Uiso calc R 1 1
H H42B -0.2324 0.5631 0.0364 0.173 Uiso calc R 1 1
H H42C -0.1554 0.5499 -0.0443 0.173 Uiso calc R 1 1
C C43 -0.3851(4) 0.3475(3) -0.0270(3) 0.0763(11) Uani d . 1 1
H H43 -0.3265 0.3289 0.0175 0.092 Uiso calc R 1 1
H H9 -0.6942 0.0447 -0.1913 0.104(13) Uiso d RD 1 1
C C44 0.0833(4) 0.0247(3) 0.3879(2) 0.0824(11) Uani d . 1 1
H H44A -0.0012 0.0328 0.4031 0.124 Uiso calc R 1 1
H H44B 0.1649 0.0848 0.4085 0.124 Uiso calc R 1 1
H H44C 0.0960 -0.0327 0.4165 0.124 Uiso calc R 1 1
C C45 0.1913(4) 0.0118(3) 0.2553(3) 0.0964(14) Uani d . 1 1
H H45A 0.1710 0.0105 0.1906 0.145 Uiso calc R 1 1
H H45B 0.2160 -0.0459 0.2723 0.145 Uiso calc R 1 1
H H45C 0.2699 0.0731 0.2777 0.145 Uiso calc R 1 1
C C46 -0.0539(4) -0.0119(2) 0.2437(2) 0.0569(8) Uani d . 1 1
H H46 -0.0589 -0.0214 0.1814 0.068 Uiso calc R 1 1
C C47 -0.5165(4) 0.0373(4) -0.2054(2) 0.1001(15) Uani d . 1 1
H H47A -0.4258 0.0512 -0.1677 0.150 Uiso calc R 1 1
H H47B -0.5021 0.0722 -0.2600 0.150 Uiso calc R 1 1
H H47C -0.5612 -0.0345 -0.2203 0.150 Uiso calc R 1 1
Mn Mn1 -0.58074(3) 0.12182(3) -0.02265(3) 0.03688(14) Uani d . 1 1
N N1 0.08109(19) 0.34133(15) 0.25275(13) 0.0325(5) Uani d . 1 1
N N2 -0.3446(3) 0.4419(2) -0.0459(2) 0.0818(9) Uani d . 1 1
N N3 0.0691(3) 0.00866(18) 0.29286(18) 0.0579(7) Uani d . 1 1
O O1 0.18705(19) 0.26302(14) 0.35369(12) 0.0471(5) Uani d . 1 1
O O2 0.0113(2) 0.45931(14) 0.17947(13) 0.0501(5) Uani d . 1 1
O O3 -0.37364(15) 0.15721(13) 0.04385(13) 0.0479(5) Uani d . 1 1
O O4 -0.33606(15) 0.02934(13) -0.01469(12) 0.0414(5) Uani d . 1 1
O O5 0.18580(16) 0.11786(13) -0.04591(12) 0.0411(5) Uani d . 1 1
O O6 0.32789(16) 0.17261(14) 0.08006(12) 0.0472(5) Uani d . 1 1
O O7 -0.4975(2) 0.27984(18) -0.06437(17) 0.0812(7) Uani d . 1 1
O O8 -0.1625(2) -0.01978(18) 0.27139(14) 0.0717(7) Uani d . 1 1
O O9 -0.6035(2) 0.07047(18) -0.15961(13) 0.0672(7) Uani d D 1 1
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'
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'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 122.3(2) ?
C6 C1 C8 . . 108.0(2) ?
C2 C1 C8 . . 129.7(2) ?
C1 C2 C3 . . 115.2(2) ?
C1 C2 C27 . . 122.4(2) ?
C3 C2 C27 . . 122.3(2) ?
C4 C3 C2 . . 122.1(2) ?
C4 C3 C21 . . 118.2(2) ?
C2 C3 C21 . . 119.8(2) ?
C3 C4 C5 . . 121.1(2) ?
C3 C4 C15 . . 119.6(2) ?
C5 C4 C15 . . 119.3(2) ?
C6 C5 C4 . . 115.9(2) ?
C6 C5 C9 . . 120.3(2) ?
C4 C5 C9 . . 123.8(2) ?
C1 C6 C5 . . 123.3(2) ?
C1 C6 C7 . . 108.6(2) ?
C5 C6 C7 . . 128.0(2) ?
O2 C7 N1 . . 124.5(2) ?
O2 C7 C6 . . 130.4(2) ?
N1 C7 C6 . . 105.0(2) ?
O1 C8 N1 . . 124.3(2) ?
O1 C8 C1 . . 130.5(2) ?
N1 C8 C1 . . 105.2(2) ?
C10 C9 C14 . . 118.7(3) ?
C10 C9 C5 . . 120.4(2) ?
C14 C9 C5 . . 120.9(2) ?
C9 C10 C11 . . 120.0(3) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 120.7(3) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
C13 C12 C11 . . 119.5(3) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C12 C13 C14 . . 120.1(3) ?
C12 C13 H13 . . 119.9 ?
C14 C13 H13 . . 119.9 ?
C13 C14 C9 . . 120.9(3) ?
C13 C14 H14 . . 119.5 ?
C9 C14 H14 . . 119.5 ?
C16 C15 C20 . . 118.3(2) ?
C16 C15 C4 . . 120.7(2) ?
C20 C15 C4 . . 121.0(2) ?
C17 C16 C15 . . 120.7(3) ?
C17 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C16 C17 C18 . . 120.1(3) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C19 C18 C17 . . 119.7(3) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C18 C19 C20 . . 120.1(3) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C19 C20 C15 . . 121.1(3) ?
C19 C20 H20 . . 119.4 ?
C15 C20 H20 . . 119.4 ?
C26 C21 C22 . . 118.3(2) ?
C26 C21 C3 . . 120.5(2) ?
C22 C21 C3 . . 121.1(2) ?
C23 C22 C21 . . 120.1(3) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C24 C23 C22 . . 120.7(3) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C23 C24 C25 . . 120.0(3) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C24 C25 C26 . . 119.8(3) ?
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
C25 C26 C21 . . 121.1(2) ?
C25 C26 H26 . . 119.5 ?
C21 C26 H26 . . 119.5 ?
C32 C27 C28 . . 117.4(3) ?
C32 C27 C2 . . 121.1(2) ?
C28 C27 C2 . . 121.5(2) ?
C29 C28 C27 . . 121.1(3) ?
C29 C28 H28 . . 119.5 ?
C27 C28 H28 . . 119.5 ?
C30 C29 C28 . . 120.6(3) ?
C30 C29 H29 . . 119.7 ?
C28 C29 H29 . . 119.7 ?
C31 C30 C29 . . 119.3(3) ?
C31 C30 H30 . . 120.3 ?
C29 C30 H30 . . 120.3 ?
C30 C31 C32 . . 120.6(3) ?
C30 C31 H31 . . 119.7 ?
C32 C31 H31 . . 119.7 ?
C31 C32 C27 . . 121.0(3) ?
C31 C32 H32 . . 119.5 ?
C27 C32 H32 . . 119.5 ?
C38 C33 C34 . . 120.9(2) ?
C38 C33 N1 . . 118.92(19) ?
C34 C33 N1 . . 120.13(19) ?
C33 C34 C35 . . 119.6(2) ?
C33 C34 H34 . . 120.2 ?
C35 C34 H34 . . 120.2 ?
C34 C35 C36 . . 119.4(2) ?
C34 C35 C40 . . 120.33(19) ?
C36 C35 C40 . . 120.2(2) ?
C37 C36 C35 . . 120.6(2) ?
C37 C36 H36 . . 119.7 ?
C35 C36 H36 . . 119.7 ?
C38 C37 C36 . . 119.66(19) ?
C38 C37 C39 . . 118.43(19) ?
C36 C37 C39 . . 121.9(2) ?
C33 C38 C37 . . 119.7(2) ?
C33 C38 H38 . . 120.1 ?
C37 C38 H38 . . 120.1 ?
O5 C39 O6 . . 122.6(2) ?
O5 C39 C37 . . 119.7(2) ?
O6 C39 C37 . . 117.7(2) ?
O5 C39 Mn1 . 1_655 65.55(12) ?
O6 C39 Mn1 . 1_655 57.05(11) ?
C37 C39 Mn1 . 1_655 174.74(18) ?
O4 C40 O3 . . 124.5(2) ?
O4 C40 C35 . . 118.6(2) ?
O3 C40 C35 . . 116.8(2) ?
N2 C41 H41A . . 109.5 ?
N2 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
N2 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
N2 C42 H42A . . 109.5 ?
N2 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
N2 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
O7 C43 N2 . . 124.3(4) ?
O7 C43 H43 . . 117.8 ?
N2 C43 H43 . . 117.8 ?
N3 C44 H44A . . 109.5 ?
N3 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
N3 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
N3 C45 H45A . . 109.5 ?
N3 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
N3 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
O8 C46 N3 . . 125.4(3) ?
O8 C46 H46 . . 117.3 ?
N3 C46 H46 . . 117.3 ?
O9 C47 H47A . . 109.5 ?
O9 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
O9 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
O3 Mn1 O4 . 2_455 97.45(7) y
O3 Mn1 O9 . . 111.99(7) y
O4 Mn1 O9 2_455 . 90.86(8) y
O3 Mn1 O6 . 1_455 99.95(7) y
O4 Mn1 O6 2_455 1_455 91.10(7) y
O9 Mn1 O6 . 1_455 147.45(7) y
O3 Mn1 O7 . . 83.79(8) y
O4 Mn1 O7 2_455 . 178.70(8) y
O9 Mn1 O7 . . 88.30(9) y
O6 Mn1 O7 1_455 . 89.07(8) y
O3 Mn1 O5 . 1_455 157.22(6) y
O4 Mn1 O5 2_455 1_455 87.08(6) y
O9 Mn1 O5 . 1_455 90.16(7) y
O6 Mn1 O5 1_455 1_455 57.52(6) y
O7 Mn1 O5 . 1_455 91.92(8) y
O3 Mn1 C39 . 1_455 128.77(8) ?
O4 Mn1 C39 2_455 1_455 88.64(7) ?
O9 Mn1 C39 . 1_455 118.76(8) ?
O6 Mn1 C39 1_455 1_455 28.87(7) ?
O7 Mn1 C39 . 1_455 90.89(8) ?
O5 Mn1 C39 1_455 1_455 28.65(6) ?
C8 N1 C7 . . 112.8(2) ?
C8 N1 C33 . . 124.2(2) ?
C7 N1 C33 . . 122.7(2) ?
C43 N2 C41 . . 121.2(4) ?
C43 N2 C42 . . 120.8(4) ?
C41 N2 C42 . . 118.0(4) ?
C46 N3 C44 . . 119.7(3) ?
C46 N3 C45 . . 122.0(3) ?
C44 N3 C45 . . 118.2(3) ?
C40 O3 Mn1 . . 124.13(16) ?
C40 O4 Mn1 . 2_455 130.13(17) ?
C39 O5 Mn1 . 1_655 85.80(13) ?
C39 O6 Mn1 . 1_655 94.08(14) ?
C43 O7 Mn1 . . 124.8(2) ?
C47 O9 Mn1 . . 131.5(2) ?
C47 O9 H9 . . 107.8 ?
Mn1 O9 H9 . . 117.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.384(3) ?
C1 C2 . 1.404(3) ?
C1 C8 . 1.504(3) ?
C2 C3 . 1.426(3) ?
C2 C27 . 1.488(4) ?
C3 C4 . 1.409(3) ?
C3 C21 . 1.498(3) ?
C4 C5 . 1.417(3) ?
C4 C15 . 1.499(3) ?
C5 C6 . 1.392(3) ?
C5 C9 . 1.495(4) ?
C6 C7 . 1.497(3) ?
C7 O2 . 1.207(3) ?
C7 N1 . 1.402(3) ?
C8 O1 . 1.201(3) ?
C8 N1 . 1.397(3) ?
C9 C10 . 1.380(4) ?
C9 C14 . 1.382(4) ?
C10 C11 . 1.384(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.371(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.370(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.377(4) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.383(4) ?
C15 C20 . 1.390(3) ?
C16 C17 . 1.379(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.386(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.366(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.376(4) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C26 . 1.384(3) ?
C21 C22 . 1.390(3) ?
C22 C23 . 1.380(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.368(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.370(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.380(4) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 C32 . 1.384(3) ?
C27 C28 . 1.392(3) ?
C28 C29 . 1.376(4) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.368(4) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.366(4) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.384(4) ?
C31 H31 . 0.9500 ?
C32 H32 . 0.9500 ?
C33 C38 . 1.382(3) ?
C33 C34 . 1.384(3) ?
C33 N1 . 1.434(3) ?
C34 C35 . 1.389(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.392(3) ?
C35 C40 . 1.512(3) ?
C36 C37 . 1.386(3) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.385(3) ?
C37 C39 . 1.512(3) ?
C38 H38 . 0.9500 ?
C39 O5 . 1.247(3) ?
C39 O6 . 1.256(3) ?
C39 Mn1 1_655 2.595(2) ?
C40 O4 . 1.243(3) ?
C40 O3 . 1.259(3) ?
C41 N2 . 1.452(5) ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 N2 . 1.467(5) ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 O7 . 1.274(4) ?
C43 N2 . 1.320(4) ?
C43 H43 . 0.9500 ?
C44 N3 . 1.445(4) ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C45 N3 . 1.445(4) ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 0.9800 ?
C46 O8 . 1.223(3) ?
C46 N3 . 1.314(4) ?
C46 H46 . 0.9500 ?
C47 O9 . 1.414(3) ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?
Mn1 O3 . 2.1145(16) y
Mn1 O4 2_455 2.1545(19) y
Mn1 O9 . 2.162(2) y
Mn1 O6 1_455 2.1829(16) y
Mn1 O7 . 2.264(2) y
Mn1 O5 1_455 2.3685(16) y
Mn1 C39 1_455 2.595(2) ?
O4 Mn1 2_455 2.1545(19) ?
O5 Mn1 1_655 2.3685(16) ?
O6 Mn1 1_655 2.1829(16) ?
O9 H9 . 0.9339 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O9 H9 O8 2_455 0.93 1.71 2.617(3) 163.4
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C6 C1 C2 C3 . . 0.2(3)
C8 C1 C2 C3 . . 177.9(2)
C6 C1 C2 C27 . . -179.13(19)
C8 C1 C2 C27 . . -1.5(3)
C1 C2 C3 C4 . . -1.2(3)
C27 C2 C3 C4 . . 178.18(19)
C1 C2 C3 C21 . . 178.91(18)
C27 C2 C3 C21 . . -1.8(3)
C2 C3 C4 C5 . . -0.1(3)
C21 C3 C4 C5 . . 179.79(19)
C2 C3 C4 C15 . . -179.6(2)
C21 C3 C4 C15 . . 0.3(3)
C3 C4 C5 C6 . . 2.3(3)
C15 C4 C5 C6 . . -178.21(19)
C3 C4 C5 C9 . . -177.74(19)
C15 C4 C5 C9 . . 1.7(3)
C2 C1 C6 C5 . . 2.2(3)
C8 C1 C6 C5 . . -175.9(2)
C2 C1 C6 C7 . . -176.29(19)
C8 C1 C6 C7 . . 5.6(2)
C4 C5 C6 C1 . . -3.4(3)
C9 C5 C6 C1 . . 176.7(2)
C4 C5 C6 C7 . . 174.8(2)
C9 C5 C6 C7 . . -5.1(3)
C1 C6 C7 O2 . . 176.7(2)
C5 C6 C7 O2 . . -1.6(4)
C1 C6 C7 N1 . . -2.8(2)
C5 C6 C7 N1 . . 178.9(2)
C6 C1 C8 O1 . . 172.0(2)
C2 C1 C8 O1 . . -5.9(4)
C6 C1 C8 N1 . . -6.4(2)
C2 C1 C8 N1 . . 175.7(2)
C6 C5 C9 C10 . . -61.9(3)
C4 C5 C9 C10 . . 118.2(3)
C6 C5 C9 C14 . . 114.5(3)
C4 C5 C9 C14 . . -65.4(3)
C14 C9 C10 C11 . . -1.8(4)
C5 C9 C10 C11 . . 174.7(3)
C9 C10 C11 C12 . . -0.5(5)
C10 C11 C12 C13 . . 1.9(6)
C11 C12 C13 C14 . . -1.1(5)
C12 C13 C14 C9 . . -1.3(5)
C10 C9 C14 C13 . . 2.7(4)
C5 C9 C14 C13 . . -173.8(3)
C3 C4 C15 C16 . . 119.3(3)
C5 C4 C15 C16 . . -60.1(3)
C3 C4 C15 C20 . . -59.9(3)
C5 C4 C15 C20 . . 120.6(3)
C20 C15 C16 C17 . . 1.0(4)
C4 C15 C16 C17 . . -178.3(3)
C15 C16 C17 C18 . . 0.0(5)
C16 C17 C18 C19 . . -0.9(5)
C17 C18 C19 C20 . . 0.7(5)
C18 C19 C20 C15 . . 0.3(5)
C16 C15 C20 C19 . . -1.2(4)
C4 C15 C20 C19 . . 178.1(3)
C4 C3 C21 C26 . . 111.6(3)
C2 C3 C21 C26 . . -68.4(3)
C4 C3 C21 C22 . . -66.6(3)
C2 C3 C21 C22 . . 113.3(3)
C26 C21 C22 C23 . . -1.0(4)
C3 C21 C22 C23 . . 177.3(3)
C21 C22 C23 C24 . . -0.2(5)
C22 C23 C24 C25 . . 1.1(5)
C23 C24 C25 C26 . . -0.8(5)
C24 C25 C26 C21 . . -0.4(5)
C22 C21 C26 C25 . . 1.3(4)
C3 C21 C26 C25 . . -177.0(3)
C1 C2 C27 C32 . . -49.3(3)
C3 C2 C27 C32 . . 131.4(2)
C1 C2 C27 C28 . . 130.6(2)
C3 C2 C27 C28 . . -48.7(3)
C32 C27 C28 C29 . . -0.3(4)
C2 C27 C28 C29 . . 179.8(2)
C27 C28 C29 C30 . . -0.3(4)
C28 C29 C30 C31 . . 0.8(5)
C29 C30 C31 C32 . . -0.8(5)
C30 C31 C32 C27 . . 0.2(4)
C28 C27 C32 C31 . . 0.3(4)
C2 C27 C32 C31 . . -179.8(2)
C38 C33 C34 C35 . . 0.8(4)
N1 C33 C34 C35 . . 178.7(2)
C33 C34 C35 C36 . . -0.6(4)
C33 C34 C35 C40 . . -178.9(2)
C34 C35 C36 C37 . . -1.3(4)
C40 C35 C36 C37 . . 177.0(2)
C35 C36 C37 C38 . . 3.0(4)
C35 C36 C37 C39 . . -175.5(2)
C34 C33 C38 C37 . . 0.9(4)
N1 C33 C38 C37 . . -177.0(2)
C36 C37 C38 C33 . . -2.7(4)
C39 C37 C38 C33 . . 175.8(2)
C38 C37 C39 O5 . . -158.0(2)
C36 C37 C39 O5 . . 20.5(4)
C38 C37 C39 O6 . . 21.1(4)
C36 C37 C39 O6 . . -160.4(2)
C38 C37 C39 Mn1 . 1_655 24(2)
C36 C37 C39 Mn1 . 1_655 -157.4(18)
C34 C35 C40 O4 . . -160.5(2)
C36 C35 C40 O4 . . 21.2(4)
C34 C35 C40 O3 . . 21.6(4)
C36 C35 C40 O3 . . -156.7(2)
O1 C8 N1 C7 . . -173.8(2)
C1 C8 N1 C7 . . 4.8(2)
O1 C8 N1 C33 . . -0.4(4)
C1 C8 N1 C33 . . 178.11(18)
O2 C7 N1 C8 . . 179.0(2)
C6 C7 N1 C8 . . -1.5(2)
O2 C7 N1 C33 . . 5.5(3)
C6 C7 N1 C33 . . -174.95(18)
C38 C33 N1 C8 . . -59.7(3)
C34 C33 N1 C8 . . 122.4(3)
C38 C33 N1 C7 . . 113.0(3)
C34 C33 N1 C7 . . -64.9(3)
O7 C43 N2 C41 . . -0.2(6)
O7 C43 N2 C42 . . -179.3(3)
O8 C46 N3 C44 . . -0.5(5)
O8 C46 N3 C45 . . 176.9(3)
O4 C40 O3 Mn1 . . -7.8(4)
C35 C40 O3 Mn1 . . 169.92(15)
O4 Mn1 O3 C40 2_455 . 56.7(2)
O9 Mn1 O3 C40 . . -37.3(2)
O6 Mn1 O3 C40 1_455 . 149.1(2)
O7 Mn1 O3 C40 . . -122.9(2)
O5 Mn1 O3 C40 1_455 . 156.97(19)
C39 Mn1 O3 C40 1_455 . 150.93(19)
O3 C40 O4 Mn1 . 2_455 -91.2(3)
C35 C40 O4 Mn1 . 2_455 91.1(2)
O6 C39 O5 Mn1 . 1_655 1.2(3)
C37 C39 O5 Mn1 . 1_655 -179.8(2)
O5 C39 O6 Mn1 . 1_655 -1.3(3)
C37 C39 O6 Mn1 . 1_655 179.67(19)
N2 C43 O7 Mn1 . . -172.9(2)
O3 Mn1 O7 C43 . . -17.8(3)
O4 Mn1 O7 C43 2_455 . 18E1(10)
O9 Mn1 O7 C43 . . -130.2(3)
O6 Mn1 O7 C43 1_455 . 82.3(3)
O5 Mn1 O7 C43 1_455 . 139.7(3)
C39 Mn1 O7 C43 1_455 . 111.1(3)
O3 Mn1 O9 C47 . . 15.3(4)
O4 Mn1 O9 C47 2_455 . -83.1(3)
O6 Mn1 O9 C47 1_455 . -176.5(3)
O7 Mn1 O9 C47 . . 97.9(3)
O5 Mn1 O9 C47 1_455 . -170.2(3)
C39 Mn1 O9 C47 1_455 . -172.0(3)

_cod_database_fobs_code 2020074
