#------------------------------------------------------------------------------
#$Date: 2021-11-12 02:01:11 +0200 (Fri, 12 Nov 2021) $
#$Revision: 270606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708793.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_7708793
loop_
_publ_author_name
'Zhang, Jian-Wei'
'Li, Hui'
'Li, Jieqiong'
'Chen, Ya'
'Qu, Peng'
'Zhai, Quan-Guo'
_publ_section_title
;
 Enhancement of the fluorescence properties via introducing the
 tetraphenylethylene chromophores into a novel Mn--organic framework with
 a rare [Mn4(μ3-OH)2] cluster
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03349B
_journal_year                    2021
_chemical_formula_sum            'C30 H16 Mn2 O10'
_chemical_formula_weight         646.31
_chemical_name_systematic        SQNU-55
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1333(11)
_cell_length_b                   18.1333(11)
_cell_length_c                   12.5930(13)
_cell_measurement_reflns_used    5175
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.38
_cell_volume                     4140.8(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15085
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.071
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_min         1.969
_exptl_absorpt_coefficient_mu    0.649
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.2286
_refine_ls_R_factor_gt           0.1493
_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)+(0.0600P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3100
_refine_ls_wR_factor_ref         0.3491
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1725
_reflns_number_total             3659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03349b2.cif
_cod_data_source_block           i4m_a_sq
_cod_original_cell_volume        4140.8(7)
_cod_database_code               7708793
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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 1.000000 1.000000 0.500000 0.222(8) Uani 1 4 d S T P . .
O1B O 0.500000 0.500000 0.3115(19) 0.124(11) Uani 0.61(4) 2 d DS TU P A 1
O1C O 0.500000 0.500000 0.171906 0.160(8) Uani 0.39(4) 2 d DS TU P A 2
Mn2 Mn 0.500000 0.500000 0.500000 0.182(6) Uani 1 4 d DS T P A 1
Mn3 Mn 0.5754(5) 0.5900(6) 0.2531(11) 0.186(4) Uani 0.5 1 d D U P A 2
O5 O 0.6331(13) 0.6961(11) 0.285(3) 0.199(12) Uani 0.5 1 d D U P A 2
C1 C 0.5215(12) 0.7391(10) 0.469(2) 0.157(6) Uani 0.539(12) 1 d DG U P A 1
C2 C 0.4788(15) 0.7700(12) 0.549(3) 0.155(6) Uani 0.539(12) 1 d DG U P A 1
H2 H 0.450124 0.739833 0.592350 0.186 Uiso 0.539(12) 1 calc R U P A 1
C3 C 0.4791(14) 0.8458(13) 0.565(3) 0.157(6) Uani 0.539(12) 1 d DG U P A 1
H3 H 0.450499 0.866471 0.618574 0.188 Uiso 0.539(12) 1 calc R U P A 1
C4 C 0.5220(9) 0.8909(10) 0.500(2) 0.154(5) Uani 0.539(12) 1 d DG U P A 1
C5 C 0.5647(14) 0.8600(11) 0.420(3) 0.156(6) Uani 0.539(12) 1 d DG U P A 1
H5 H 0.593393 0.890167 0.377080 0.187 Uiso 0.539(12) 1 calc R U P A 1
C6 C 0.5645(15) 0.7842(12) 0.405(2) 0.161(6) Uani 0.539(12) 1 d DG U P A 1
H6 H 0.593018 0.763529 0.350854 0.193 Uiso 0.539(12) 1 calc R U P A 1
O4 O 0.5898(15) 0.6407(14) 0.414(3) 0.160(9) Uani 0.539(12) 1 d D U P A 1
O3 O 0.499(2) 0.6224(16) 0.527(3) 0.155(7) Uani 0.539(12) 1 d D U P A 1
O2 O 0.8568(16) 1.0927(18) 0.571(4) 0.194(11) Uani 0.539(12) 1 d D U P A 1
O1 O 0.8783(15) 0.9929(19) 0.478(4) 0.152(6) Uani 0.539(12) 1 d D U P A 1
C8 C 0.5244(9) 0.9743(10) 0.516(3) 0.151(5) Uani 0.539(12) 1 d D U P A 1
C7 C 0.5243(15) 0.6572(12) 0.448(3) 0.161(6) Uani 0.539(12) 1 d D U P A 1
C9 C 0.6332(11) 1.0553(16) 0.437(3) 0.152(6) Uani 0.539(12) 1 d DG U P A 1
H9 H 0.601313 1.082204 0.394115 0.183 Uiso 0.539(12) 1 calc R U P A 1
C10 C 0.7084(12) 1.0705(15) 0.436(3) 0.159(6) Uani 0.539(12) 1 d DG U P A 1
H10 H 0.726724 1.107482 0.392132 0.190 Uiso 0.539(12) 1 calc R U P A 1
C11 C 0.7560(9) 1.0303(12) 0.500(2) 0.153(6) Uani 0.539(12) 1 d DG U P A 1
C12 C 0.7286(12) 0.9750(14) 0.566(3) 0.149(5) Uani 0.539(12) 1 d DG U P A 1
H12 H 0.760495 0.948136 0.608483 0.179 Uiso 0.539(12) 1 calc R U P A 1
C13 C 0.6535(13) 0.9599(14) 0.567(3) 0.147(5) Uani 0.539(12) 1 d DG U P A 1
H13 H 0.635084 0.922856 0.610469 0.176 Uiso 0.539(12) 1 calc R U P A 1
C14 C 0.6058(9) 1.0000(13) 0.502(3) 0.147(5) Uani 0.539(12) 1 d DG U P A 1
C15 C 0.8379(10) 1.0465(16) 0.499(3) 0.159(6) Uani 0.539(12) 1 d D U P A 1
C1A C 0.491(2) 0.7496(13) 0.429(3) 0.158(6) Uani 0.461(12) 1 d DG U P A 2
C2A C 0.454(2) 0.7760(17) 0.519(3) 0.156(6) Uani 0.461(12) 1 d DG U P A 2
H2A H 0.426897 0.743923 0.560641 0.188 Uiso 0.461(12) 1 calc R U P A 2
C3A C 0.459(2) 0.8502(19) 0.545(3) 0.153(6) Uani 0.461(12) 1 d DG U P A 2
H3A H 0.434510 0.867876 0.604943 0.184 Uiso 0.461(12) 1 calc R U P A 2
C4A C 0.500(2) 0.8981(13) 0.482(4) 0.150(5) Uani 0.461(12) 1 d DG U P A 2
C5A C 0.536(2) 0.8717(17) 0.393(4) 0.156(6) Uani 0.461(12) 1 d DG U P A 2
H5A H 0.563628 0.903752 0.350807 0.187 Uiso 0.461(12) 1 calc R U P A 2
C6A C 0.532(2) 0.7975(19) 0.366(3) 0.158(6) Uani 0.461(12) 1 d DG U P A 2
H6A H 0.556015 0.779799 0.306504 0.190 Uiso 0.461(12) 1 calc R U P A 2
O4A O 0.4681(12) 0.6506(13) 0.303(3) 0.185(7) Uani 0.461(12) 1 d D U P A 2
O3A O 0.495(3) 0.624(2) 0.475(3) 0.146(9) Uani 0.461(12) 1 d D U P A 2
O2A O 0.8326(10) 0.9503(15) 0.657(3) 0.169(9) Uani 0.461(12) 1 d D U P A 2
O1A O 0.8830(18) 1.001(3) 0.508(4) 0.153(6) Uani 0.461(12) 1 d D U P A 2
C8A C 0.5200(14) 0.9799(16) 0.500(6) 0.151(5) Uani 0.461(12) 1 d D U P A 2
C7A C 0.493(3) 0.6692(16) 0.397(3) 0.165(6) Uani 0.461(12) 1 d D U P A 2
C9A C 0.6526(15) 1.028(2) 0.432(3) 0.151(6) Uani 0.461(12) 1 d DG U P A 2
H9A H 0.636083 1.047583 0.368323 0.182 Uiso 0.461(12) 1 calc R U P A 2
C10A C 0.7278(14) 1.020(2) 0.451(3) 0.150(6) Uani 0.461(12) 1 d DG U P A 2
H10A H 0.761536 1.034523 0.399201 0.179 Uiso 0.461(12) 1 calc R U P A 2
C11A C 0.7525(11) 0.991(2) 0.546(3) 0.150(5) Uani 0.461(12) 1 d DG U P A 2
C12A C 0.7020(17) 0.969(2) 0.623(3) 0.150(6) Uani 0.461(12) 1 d DG U P A 2
H12A H 0.718496 0.949702 0.687406 0.180 Uiso 0.461(12) 1 calc R U P A 2
C13A C 0.6268(15) 0.977(2) 0.605(3) 0.149(6) Uani 0.461(12) 1 d DG U P A 2
H13A H 0.593043 0.962761 0.656530 0.179 Uiso 0.461(12) 1 calc R U P A 2
C14A C 0.6021(10) 1.006(2) 0.509(4) 0.148(5) Uani 0.461(12) 1 d DG U P A 2
C15A C 0.8330(14) 0.974(3) 0.562(3) 0.156(6) Uani 0.461(12) 1 d D U P A 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'
Mn Mn 0.3368 0.7283 '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'
H H 0.0000 0.0000 '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
O1A Mn1 O1A 90.14(16) 4_756 2_775 ?
O1A Mn1 O1A 174(3) 4_756 3_576 ?
O1A Mn1 O1A 90.14(16) 2_775 3_576 ?
O1A Mn1 O1A 90.14(17) 4_756 . ?
O1A Mn1 O1A 174(3) 2_775 . ?
O1A Mn1 O1A 90.14(16) 3_576 . ?
O1A Mn1 O1C 92.9(15) 4_756 5 ?
O1A Mn1 O1C 87.1(15) 2_775 5 ?
O1A Mn1 O1C 92.9(15) 3_576 5 ?
O1A Mn1 O1C 87.1(15) . 5 ?
O1A Mn1 O1 174.3(14) 4_756 3_576 ?
O1A Mn1 O1 93(2) 2_775 3_576 ?
O1A Mn1 O1 11(2) 3_576 3_576 ?
O1A Mn1 O1 86(2) . 3_576 ?
O1C Mn1 O1 82.9(12) 5 3_576 ?
O1C Mn1 O1 97.1(12) 7_565 3_576 ?
O1A Mn1 O1 93(2) 4_756 2_775 ?
O1A Mn1 O1 11(2) 2_775 2_775 ?
O1A Mn1 O1 86(2) 3_576 2_775 ?
O1A Mn1 O1 174.3(14) . 2_775 ?
O1C Mn1 O1 97.1(12) 5 2_775 ?
O1C Mn1 O1 82.9(12) 7_565 2_775 ?
O1 Mn1 O1 90.9(3) 3_576 2_775 ?
O1 Mn1 O1 166(2) 3_576 4_756 ?
O1 Mn1 O1 90.9(3) 2_775 4_756 ?
O1 Mn1 O1 90.9(3) 3_576 . ?
O1 Mn1 O1 166(2) 2_775 . ?
O1 Mn1 O1 90.9(3) 4_756 . ?
Mn1 O1C Mn3 115.7(3) 5_444 . ?
Mn1 O1C Mn3 115.7(3) 5_444 2_665 ?
O3 Mn2 O3 162(2) 4_656 3_566 ?
O3 Mn2 O3 91.4(3) 4_656 2_665 ?
O3 Mn2 O3 91.4(3) 3_566 2_665 ?
O3 Mn2 O3 91.4(3) 4_656 . ?
O3 Mn2 O3 91.4(3) 3_566 . ?
O3 Mn2 O3 162(2) 2_665 . ?
O3 Mn2 O1B 98.8(10) 4_656 3_566 ?
O3 Mn2 O1B 98.8(10) 3_566 3_566 ?
O3 Mn2 O1B 81.2(10) 2_665 3_566 ?
O3 Mn2 O1B 81.2(10) . 3_566 ?
O3 Mn2 O1B 81.2(10) 4_656 . ?
O3 Mn2 O1B 81.2(10) 3_566 . ?
O3 Mn2 O1B 98.8(10) 2_665 . ?
O3 Mn2 O1B 98.8(10) . . ?
O1B Mn2 O1B 180.0 3_566 . ?
O2A Mn3 O5 91.7(7) 6_664 . ?
O2A Mn3 O5 91.7(7) 6_664 . ?
O2A Mn3 O4A 161.4(12) 6_664 . ?
O2A Mn3 O4A 161.4(12) 6_664 . ?
O5 Mn3 O4A 86.3(7) . . ?
O2A Mn3 O1C 88.4(7) 6_664 . ?
O2A Mn3 O1C 88.4(7) 6_664 . ?
O5 Mn3 O1C 161.3(11) . . ?
O4A Mn3 O1C 87.6(6) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 122.8(10) . . ?
C6 C1 C7 117.2(10) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 118.3(6) . . ?
C3 C4 C8 121.7(6) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C7 O3 Mn2 112(2) . . ?
C15 O1 Mn1 120.7(19) . . ?
C8 C8 C4 134(2) 2_675 . ?
C8 C8 C14 116(2) 2_675 . ?
C4 C8 C14 108.1(9) . . ?
O3 C7 O4 118.2(18) . . ?
O3 C7 C1 109.9(16) . . ?
O4 C7 C1 108.4(15) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 H9 120.0 . . ?
C14 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C15 119.7(11) . . ?
C10 C11 C15 120.3(11) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 C8 111.8(18) . . ?
C9 C14 C8 128.2(18) . . ?
O1 C15 O2 120.3(18) . . ?
O1 C15 C11 115.3(17) . . ?
O2 C15 C11 112.7(18) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7A 124(2) . . ?
C6A C1A C7A 116(2) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C8A 110(3) . . ?
C3A C4A C8A 130(3) . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C7A O4A Mn3 94(3) . . ?
C15A O1A Mn1 139(3) . . ?
C8A C8A C4A 121(3) 2_675 . ?
C8A C8A C14A 117(4) 2_675 . ?
C4A C8A C14A 122(2) . . ?
O3A C7A O4A 123(3) . . ?
O3A C7A C1A 114(3) . . ?
O4A C7A C1A 118(3) . . ?
C10A C9A C14A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C14A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A C15A 119(2) . . ?
C10A C11A C15A 120(2) . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A C8A 105(3) . . ?
C9A C14A C8A 131(3) . . ?
O1A C15A O2A 131(4) . . ?
O1A C15A C11A 124(3) . . ?
O2A C15A C11A 101(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 O1A 2.12(3) 4_756 ?
Mn1 O1A 2.12(3) 2_775 ?
Mn1 O1A 2.12(3) 3_576 ?
Mn1 O1A 2.12(3) . ?
Mn1 O1C 2.1648(2) 5 ?
Mn1 O1C 2.1648(2) 7_565 ?
Mn1 O1 2.23(3) 3_576 ?
Mn1 O1 2.23(3) 2_775 ?
Mn1 O1 2.23(3) 4_756 ?
Mn1 O1 2.23(3) . ?
O1B Mn2 2.37(2) . ?
O1C Mn3 2.362(9) . ?
O1C Mn3 2.362(9) 2_665 ?
Mn2 O3 2.25(3) 4_656 ?
Mn2 O3 2.25(3) 3_566 ?
Mn2 O3 2.25(3) 2_665 ?
Mn2 O3 2.25(3) . ?
Mn3 O2A 2.184(13) 6_664 ?
Mn3 O2A 2.184(13) 6_664 ?
Mn3 O5 2.226(14) . ?
Mn3 O4A 2.32(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.510(12) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C8 1.526(13) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
O4 C7 1.295(14) . ?
O3 C7 1.266(14) . ?
O2 C15 1.280(14) . ?
O1 C15 1.247(14) . ?
C8 C8 1.28(3) 2_675 ?
C8 C14 1.556(13) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 C15 1.513(12) . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C7A 1.513(18) . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9300 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9300 . ?
C4A C5A 1.3900 . ?
C4A C8A 1.543(18) . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
O4A C7A 1.318(19) . ?
O3A C7A 1.276(19) . ?
O2A C15A 1.27(2) . ?
O1A C15A 1.23(2) . ?
C8A C8A 1.03(6) 2_675 ?
C8A C14A 1.570(18) . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C9A H9A 0.9300 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.3900 . ?
C11A C15A 1.506(18) . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.3900 . ?
C13A H13A 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
C6 C1 C2 C3 0.0 . . . . ?
C7 C1 C2 C3 179.5(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C8 -179.4(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C8 C4 C5 C6 179.4(4) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 C1 C6 C5 -179.6(4) . . . . ?
C5 C4 C8 C8 123.1(15) . . . 2_675 ?
C3 C4 C8 C8 -57.5(15) . . . 2_675 ?
C5 C4 C8 C14 -41(2) . . . . ?
C3 C4 C8 C14 138(2) . . . . ?
Mn2 O3 C7 O4 -56(4) . . . . ?
Mn2 O3 C7 C1 179.0(15) . . . . ?
C2 C1 C7 O3 -17(3) . . . . ?
C6 C1 C7 O3 163(3) . . . . ?
C2 C1 C7 O4 -147(2) . . . . ?
C6 C1 C7 O4 32(2) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C15 -180.0(4) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C15 C11 C12 C13 180.0(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C13 C14 C8 179.9(4) . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C9 C14 C8 -179.9(4) . . . . ?
C8 C8 C14 C13 140.7(14) 2_675 . . . ?
C4 C8 C14 C13 -52.0(17) . . . . ?
C8 C8 C14 C9 -39.4(14) 2_675 . . . ?
C4 C8 C14 C9 127.9(17) . . . . ?
Mn1 O1 C15 O2 -29(6) . . . . ?
Mn1 O1 C15 C11 -169(2) . . . . ?
C12 C11 C15 O1 56(3) . . . . ?
C10 C11 C15 O1 -124(3) . . . . ?
C12 C11 C15 O2 -87(3) . . . . ?
C10 C11 C15 O2 93(3) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C7A C1A C2A C3A 176(4) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C8A -173(4) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C8A C4A C5A C6A 174(3) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C7A C1A C6A C5A -176(4) . . . . ?
C5A C4A C8A C8A 120(2) . . . 2_675 ?
C3A C4A C8A C8A -66(4) . . . 2_675 ?
C5A C4A C8A C14A -55(5) . . . . ?
C3A C4A C8A C14A 119(4) . . . . ?
Mn3 O4A C7A O3A -79(6) . . . . ?
Mn3 O4A C7A C1A 126(4) . . . . ?
C2A C1A C7A O3A -35(6) . . . . ?
C6A C1A C7A O3A 142(4) . . . . ?
C2A C1A C7A O4A 122(4) . . . . ?
C6A C1A C7A O4A -62(5) . . . . ?
C14A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C11A C15A 173(4) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C15A C11A C12A C13A -173(4) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C9A 0.0 . . . . ?
C12A C13A C14A C8A 160(3) . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
C10A C9A C14A C8A -153(4) . . . . ?
C8A C8A C14A C13A 116.4(17) 2_675 . . . ?
C4A C8A C14A C13A -68(5) . . . . ?
C8A C8A C14A C9A -87(3) 2_675 . . . ?
C4A C8A C14A C9A 88(5) . . . . ?
Mn1 O1A C15A O2A 26(12) . . . . ?
Mn1 O1A C15A C11A 177(4) . . . . ?
Mn3 O2A C15A O1A -25(9) 6_665 . . . ?
Mn3 O2A C15A C11A 179(2) 6_665 . . . ?
C12A C11A C15A O1A -167(5) . . . . ?
C10A C11A C15A O1A 20(7) . . . . ?
C12A C11A C15A O2A -9(5) . . . . ?
C10A C11A C15A O2A 179(3) . . . . ?
