#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:38:09 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701591.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_7701591
loop_
_publ_author_name
'Cheng, Shan'
'Wu, Yunlong'
'Jin, Jing'
'Liu, Jiao'
'Wu, Dan'
'Yang, Guoping'
'Wang, Yao-Yu'
_publ_section_title
;
 New multifunctional 3D porous metal-organic framework with selective gas
 adsorption, efficient chemical fixation of CO₂ and dye
 adsorption.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7612
_journal_page_last               7618
_journal_paper_doi               10.1039/c9dt01249d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C42 H26 Mn4 N2 O20'
_chemical_formula_sum            'C42 H26 Mn4 N2 O20'
_chemical_formula_weight         1098.41
_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             2017-11-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-10-09 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.044(3)
_cell_angle_beta                 98.639(3)
_cell_angle_gamma                104.313(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5081(18)
_cell_length_b                   12.8515(19)
_cell_length_c                   23.570(3)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.302
_cell_measurement_theta_min      2.567
_cell_volume                     3310.8(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16570
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.649
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0660 before and 0.0470 after correction. The Ratio of minimum to maximum transmission is 0.8758. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11392
_refine_ls_number_restraints     582
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0685
_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)+(0.1419P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7578
_reflns_number_total             11392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01249d2.cif
_cod_data_source_block           qq_sq
_cod_database_code               7701591
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Riding coordinates:
 O11(H11A,H11B), O13(H13A,H13B), O14(H14A,H14B), O20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C41(H41), C42(H42)
;
_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
Mn1 Mn 1.00843(7) -0.01907(6) 0.29384(3) 0.0224(2) Uani 1 1 d . U
Mn2 Mn 1.13850(7) 0.24721(6) 0.27533(3) 0.0186(2) Uani 1 1 d . U
Mn3 Mn 1.22222(8) 0.31262(7) 0.13557(3) 0.0237(2) Uani 1 1 d . U
Mn4 Mn 0.70160(8) -0.10057(7) 0.25714(3) 0.0265(2) Uani 1 1 d . U
O1 O 1.0745(4) 0.0592(3) 0.22376(15) 0.0307(9) Uani 1 1 d . U
O2 O 0.8744(4) 0.8736(3) 0.65424(15) 0.0298(9) Uani 1 1 d . U
O3 O 0.8263(4) 0.6984(3) 0.62741(16) 0.0377(10) Uani 1 1 d . U
O4 O 1.0862(4) 0.1976(3) 0.17533(15) 0.0280(9) Uani 1 1 d . U
O5 O 1.1378(4) 0.4309(3) 0.16327(17) 0.0402(11) Uani 1 1 d . U
O6 O 1.1475(4) 0.4072(3) 0.25610(17) 0.0331(9) Uani 1 1 d . U
O7 O 0.9360(4) 0.9155(3) 0.36433(16) 0.0338(9) Uani 1 1 d . U
O8 O 0.7349(4) 0.8758(3) 0.34668(16) 0.0369(10) Uani 1 1 d . U
O9 O 0.8693(4) 0.8471(3) 0.23975(16) 0.0300(9) Uani 1 1 d . U
O10 O 0.7060(4) 0.7182(3) 0.24047(17) 0.0363(10) Uani 1 1 d . U
O11 O 1.3637(5) 0.4364(5) 0.1067(2) 0.0758(18) Uani 1 1 d . U
H11A H 1.422009 0.484959 0.127615 0.114 Uiso 1 1 d R .
H11B H 1.371969 0.446219 0.072145 0.114 Uiso 1 1 d R .
O12 O 0.8487(3) 0.0524(3) 0.27818(15) 0.0230(8) Uani 1 1 d . U
O13 O 0.6671(4) -0.0612(4) 0.17087(19) 0.0517(13) Uani 1 1 d . U
H13A H 0.616121 -0.102698 0.145352 0.078 Uiso 1 1 d R .
H13B H 0.706531 -0.004578 0.162082 0.078 Uiso 1 1 d R .
O14 O 0.5160(5) -0.1237(6) 0.2627(3) 0.086(2) Uani 1 1 d . U
H14A H 0.484685 -0.121942 0.293128 0.130 Uiso 1 1 d R .
H14B H 0.455655 -0.137082 0.235048 0.130 Uiso 1 1 d R .
O15 O 0.9429(3) 0.2240(3) 0.27231(15) 0.0251(8) Uani 1 1 d . U
O16 O 0.3237(4) 0.2402(4) 0.28100(18) 0.0419(11) Uani 1 1 d . U
O17 O 0.3632(4) 0.3039(4) 0.19898(18) 0.0444(11) Uani 1 1 d . U
O18 O 0.7597(4) -0.1651(3) -0.07385(17) 0.0450(12) Uani 1 1 d . U
O19 O 0.8731(4) -0.2705(4) -0.04490(16) 0.0414(11) Uani 1 1 d . U
O20 O 1.1523(5) -0.0975(4) 0.3036(2) 0.0643(15) Uani 1 1 d . U
H20A H 1.193621 -0.106879 0.334929 0.096 Uiso 1 1 d R .
H20B H 1.181211 -0.126319 0.277049 0.096 Uiso 1 1 d R .
N1 N 0.8406(4) 0.6596(3) 0.35961(18) 0.0246(10) Uani 1 1 d . U
N2 N 0.7968(4) 0.1417(3) 0.14547(17) 0.0198(9) Uani 1 1 d . U
C1 C 0.8446(5) 0.7925(5) 0.6152(2) 0.0279(12) Uani 1 1 d . U
C2 C 1.1089(5) 0.4471(4) 0.2118(2) 0.0292(12) Uani 1 1 d . U
C3 C 1.0312(6) 0.5219(4) 0.2189(2) 0.0297(12) Uani 1 1 d . U
C4 C 0.9593(5) 0.5139(4) 0.2617(2) 0.0272(12) Uani 1 1 d . U
H4 H 0.958018 0.458682 0.284816 0.033 Uiso 1 1 calc R .
C5 C 0.8888(5) 0.5863(4) 0.2710(2) 0.0256(11) Uani 1 1 d . U
C6 C 0.8198(5) 0.5749(4) 0.3197(2) 0.0272(12) Uani 1 1 d . U
C7 C 0.7830(5) 0.6500(4) 0.4054(2) 0.0281(12) Uani 1 1 d . U
C8 C 0.8100(5) 0.7438(4) 0.4511(2) 0.0278(12) Uani 1 1 d . U
C9 C 0.8336(5) 0.8517(4) 0.4380(2) 0.0253(12) Uani 1 1 d . U
C10 C 0.8358(6) 0.8802(4) 0.3775(2) 0.0271(12) Uani 1 1 d . U
C11 C 0.8506(6) 0.9370(5) 0.4818(2) 0.0356(15) Uani 1 1 d . U
H11 H 0.860616 1.007199 0.472660 0.043 Uiso 1 1 calc R .
C12 C 0.8529(6) 0.9183(5) 0.5391(2) 0.0385(16) Uani 1 1 d . U
H12 H 0.865501 0.975761 0.568235 0.046 Uiso 1 1 calc R .
C13 C 0.8361(5) 0.8127(4) 0.5526(2) 0.0250(11) Uani 1 1 d . U
C14 C 0.8157(5) 0.7274(5) 0.5089(2) 0.0291(13) Uani 1 1 d . U
H14 H 0.805570 0.657403 0.518456 0.035 Uiso 1 1 calc R .
C15 C 0.7011(7) 0.5528(5) 0.4104(3) 0.054(2) Uani 1 1 d . U
H15 H 0.662312 0.546585 0.442322 0.065 Uiso 1 1 calc R .
C16 C 0.6779(9) 0.4664(6) 0.3681(3) 0.077(3) Uani 1 1 d . U
H16 H 0.620518 0.402172 0.370018 0.093 Uiso 1 1 calc R .
C17 C 0.7402(7) 0.4760(5) 0.3234(3) 0.0487(18) Uani 1 1 d . U
H17 H 0.729550 0.416966 0.295548 0.058 Uiso 1 1 calc R .
C18 C 0.8889(5) 0.6670(4) 0.2349(2) 0.0269(12) Uani 1 1 d . U
C19 C 0.8170(5) 0.7480(4) 0.2394(2) 0.0245(11) Uani 1 1 d . U
C20 C 0.9619(7) 0.6747(5) 0.1919(3) 0.0431(17) Uani 1 1 d . U
H20 H 0.965333 0.730628 0.169237 0.052 Uiso 1 1 calc R .
C21 C 1.0276(6) 0.6025(5) 0.1828(3) 0.0391(15) Uani 1 1 d . U
H21 H 1.070656 0.606502 0.152295 0.047 Uiso 1 1 calc R .
C22 C 1.0503(5) 0.0984(4) 0.1770(2) 0.0204(10) Uani 1 1 d . U
C23 C 0.9868(5) 0.0222(4) 0.1239(2) 0.0207(11) Uani 1 1 d . U
C24 C 0.8959(5) 0.0476(4) 0.0839(2) 0.0240(11) Uani 1 1 d . U
C25 C 0.8506(5) 0.1433(4) 0.0988(2) 0.0238(11) Uani 1 1 d . U
C26 C 0.7543(5) 0.2260(4) 0.1623(2) 0.0200(10) Uani 1 1 d . U
C27 C 0.6866(5) 0.2161(4) 0.2111(2) 0.0215(11) Uani 1 1 d . U
C28 C 0.7299(5) 0.1747(4) 0.2619(2) 0.0184(10) Uani 1 1 d . U
C29 C 0.8512(5) 0.1501(4) 0.2711(2) 0.0197(10) Uani 1 1 d . U
C30 C 0.6576(5) 0.1598(4) 0.3050(2) 0.0274(12) Uani 1 1 d . U
H30 H 0.683613 0.129821 0.337464 0.033 Uiso 1 1 calc R .
C31 C 0.5488(5) 0.1886(5) 0.3004(2) 0.0293(12) Uani 1 1 d . U
H31 H 0.503363 0.179889 0.329955 0.035 Uiso 1 1 calc R .
C32 C 0.5080(4) 0.2308(4) 0.2508(2) 0.0183(10) Uani 1 1 d . U
C33 C 0.3879(5) 0.2616(4) 0.2440(2) 0.0246(11) Uani 1 1 d . U
C34 C 0.5758(5) 0.2446(4) 0.2072(2) 0.0231(11) Uani 1 1 d . U
H34 H 0.547732 0.273421 0.174668 0.028 Uiso 1 1 calc R .
C35 C 0.7633(6) 0.3156(5) 0.1312(3) 0.0359(14) Uani 1 1 d . U
H35 H 0.735288 0.374191 0.143488 0.043 Uiso 1 1 calc R .
C36 C 0.8153(6) 0.3140(5) 0.0815(3) 0.0424(16) Uani 1 1 d . U
H36 H 0.821753 0.371718 0.059969 0.051 Uiso 1 1 calc R .
C37 C 0.8570(6) 0.2269(5) 0.0644(3) 0.0397(15) Uani 1 1 d . U
H37 H 0.888993 0.223731 0.030552 0.048 Uiso 1 1 calc R .
C38 C 0.8455(5) -0.0223(5) 0.0321(2) 0.0293(12) Uani 1 1 d . U
H38 H 0.785309 -0.007220 0.005666 0.035 Uiso 1 1 calc R .
C39 C 0.8862(5) -0.1151(4) 0.0203(2) 0.0278(12) Uani 1 1 d . U
C40 C 0.8341(6) -0.1861(5) -0.0357(2) 0.0314(13) Uani 1 1 d . U
C41 C 0.9686(6) -0.1413(5) 0.0603(2) 0.0313(13) Uani 1 1 d . U
H41 H 0.991382 -0.205232 0.053540 0.038 Uiso 1 1 calc R .
C42 C 1.0189(5) -0.0711(4) 0.1120(2) 0.0278(12) Uani 1 1 d . U
H42 H 1.075985 -0.089093 0.138996 0.033 Uiso 1 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O1 Mn1 O2 83.13(14) . 2_766
O1 Mn1 O9 96.20(15) . 1_545
O1 Mn1 O12 87.94(14) . .
O2 Mn1 O9 171.49(15) 2_766 1_545
O2 Mn1 O12 93.49(14) 2_766 .
O7 Mn1 O1 174.77(16) 1_545 .
O7 Mn1 O2 94.56(15) 1_545 2_766
O7 Mn1 O9 85.40(15) 1_545 1_545
O7 Mn1 O12 87.52(15) 1_545 .
O7 Mn1 O20 92.97(18) 1_545 .
O9 Mn1 O12 78.00(13) 1_545 .
O20 Mn1 O1 91.76(17) . .
O20 Mn1 O2 91.0(2) . 2_766
O20 Mn1 O9 97.52(19) . 1_545
O20 Mn1 O12 175.44(19) . .
O2 Mn2 O1 72.04(12) 2_766 .
O3 Mn2 O1 128.23(13) 2_766 .
O3 Mn2 O2 56.22(13) 2_766 2_766
O3 Mn2 O4 174.63(15) 2_766 .
O4 Mn2 O1 53.75(12) . .
O4 Mn2 O2 125.66(13) . 2_766
O6 Mn2 O1 138.56(14) . .
O6 Mn2 O2 147.52(14) . 2_766
O6 Mn2 O3 92.12(15) . 2_766
O6 Mn2 O4 85.20(14) . .
O6 Mn2 O15 87.71(15) . .
O6 Mn2 O16 102.57(17) . 1_655
O15 Mn2 O1 83.64(13) . .
O15 Mn2 O2 85.58(13) . 2_766
O15 Mn2 O3 90.25(15) . 2_766
O15 Mn2 O4 85.00(13) . .
O16 Mn2 O1 88.25(16) 1_655 .
O16 Mn2 O2 85.91(15) 1_655 2_766
O16 Mn2 O3 89.82(16) 1_655 2_766
O16 Mn2 O4 95.30(15) 1_655 .
O16 Mn2 O15 169.71(16) 1_655 .
O4 Mn3 O18 89.45(15) . 2_755
O5 Mn3 O4 85.54(15) . .
O5 Mn3 O11 91.2(2) . .
O5 Mn3 O18 155.08(17) . 2_755
O5 Mn3 O19 99.42(16) . 2_755
O11 Mn3 O4 173.33(18) . .
O11 Mn3 O18 95.9(2) . 2_755
O17 Mn3 O4 91.20(16) 1_655 .
O17 Mn3 O5 110.76(17) 1_655 .
O17 Mn3 O11 84.5(2) 1_655 .
O17 Mn3 O18 93.71(16) 1_655 2_755
O17 Mn3 O19 149.08(17) 1_655 2_755
O19 Mn3 O4 97.85(16) 2_755 .
O19 Mn3 O11 88.41(19) 2_755 .
O19 Mn3 O18 57.10(15) 2_755 2_755
O8 Mn4 O9 92.19(15) 1_545 1_545
O8 Mn4 O10 83.72(15) 1_545 1_545
O8 Mn4 O12 88.54(15) 1_545 .
O9 Mn4 O10 56.33(14) 1_545 1_545
O12 Mn4 O9 76.85(13) . 1_545
O12 Mn4 O10 132.02(14) . 1_545
O13 Mn4 O8 174.29(18) . 1_545
O13 Mn4 O9 91.37(17) . 1_545
O13 Mn4 O10 101.98(16) . 1_545
O13 Mn4 O12 87.92(16) . .
O14 Mn4 O8 88.2(2) . 1_545
O14 Mn4 O9 155.4(2) . 1_545
O14 Mn4 O10 99.4(2) . 1_545
O14 Mn4 O12 127.7(2) . .
O14 Mn4 O13 90.5(2) . .
Mn1 O1 Mn2 96.80(14) . .
C22 O1 Mn1 148.0(4) . .
C22 O1 Mn2 88.2(3) . .
Mn1 O2 Mn2 100.14(14) 2_766 2_766
C1 O2 Mn1 156.8(4) . 2_766
C1 O2 Mn2 88.8(3) . 2_766
C1 O3 Mn2 93.4(3) . 2_766
Mn3 O4 Mn2 106.79(15) . .
C22 O4 Mn2 96.1(3) . .
C22 O4 Mn3 138.7(3) . .
C2 O5 Mn3 127.3(4) . .
C2 O6 Mn2 134.4(4) . .
C10 O7 Mn1 138.4(4) . 1_565
C10 O8 Mn4 127.3(4) . 1_565
Mn1 O9 Mn4 98.34(14) 1_565 1_565
C19 O9 Mn1 140.7(3) . 1_565
C19 O9 Mn4 92.5(3) . 1_565
C19 O10 Mn4 89.9(3) . 1_565
Mn3 O11 H11A 127.7 . .
Mn3 O11 H11B 127.8 . .
H11A O11 H11B 104.5 . .
Mn4 O12 Mn1 98.39(13) . .
C29 O12 Mn1 127.3(3) . .
C29 O12 Mn4 132.5(3) . .
Mn4 O13 H13A 121.7 . .
Mn4 O13 H13B 120.5 . .
H13A O13 H13B 117.8 . .
Mn4 O14 H14A 127.8 . .
Mn4 O14 H14B 127.7 . .
H14A O14 H14B 104.5 . .
C29 O15 Mn2 139.1(3) . .
C33 O16 Mn2 126.3(4) . 1_455
C33 O17 Mn3 143.5(4) . 1_455
C40 O18 Mn3 88.6(3) . 2_755
C40 O19 Mn3 94.4(3) . 2_755
Mn1 O20 H20A 127.8 . .
Mn1 O20 H20B 127.7 . .
H20A O20 H20B 104.5 . .
C6 N1 C7 119.2(5) . .
C25 N2 C26 119.7(4) . .
O2 C1 C13 118.4(5) . .
O3 C1 O2 121.6(5) . .
O3 C1 C13 119.9(5) . .
O5 C2 O6 123.7(5) . .
O5 C2 C3 118.2(5) . .
O6 C2 C3 118.1(5) . .
C4 C3 C2 120.8(5) . .
C4 C3 C21 118.1(5) . .
C21 C3 C2 121.1(5) . .
C3 C4 H4 119.0 . .
C3 C4 C5 122.0(5) . .
C5 C4 H4 119.0 . .
C4 C5 C6 118.3(5) . .
C18 C5 C4 118.4(5) . .
C18 C5 C6 123.3(5) . .
N1 C6 C5 118.0(5) . .
N1 C6 C17 122.0(5) . .
C17 C6 C5 119.9(5) . .
N1 C7 C8 119.0(5) . .
N1 C7 C15 120.6(5) . .
C15 C7 C8 120.4(5) . .
C9 C8 C7 121.9(5) . .
C14 C8 C7 120.0(5) . .
C14 C8 C9 118.1(5) . .
C8 C9 C10 123.1(5) . .
C11 C9 C8 119.9(5) . .
C11 C9 C10 117.0(5) . .
O7 C10 O8 125.4(5) . .
O7 C10 C9 117.3(5) . .
O8 C10 C9 117.0(5) . .
C9 C11 H11 119.6 . .
C12 C11 C9 120.8(5) . .
C12 C11 H11 119.6 . .
C11 C12 H12 120.3 . .
C11 C12 C13 119.4(5) . .
C13 C12 H12 120.3 . .
C12 C13 C1 119.6(5) . .
C14 C13 C1 120.4(5) . .
C14 C13 C12 120.0(5) . .
C8 C14 H14 119.2 . .
C13 C14 C8 121.6(5) . .
C13 C14 H14 119.2 . .
C7 C15 H15 120.1 . .
C16 C15 C7 119.7(6) . .
C16 C15 H15 120.1 . .
C15 C16 H16 120.5 . .
C17 C16 C15 118.9(6) . .
C17 C16 H16 120.5 . .
C6 C17 H17 120.3 . .
C16 C17 C6 119.4(6) . .
C16 C17 H17 120.3 . .
C5 C18 C19 124.0(5) . .
C5 C18 C20 119.1(5) . .
C20 C18 C19 116.9(5) . .
O9 C19 C18 119.0(5) . .
O10 C19 O9 120.6(5) . .
O10 C19 C18 120.4(5) . .
C18 C20 H20 119.2 . .
C21 C20 C18 121.6(5) . .
C21 C20 H20 119.2 . .
C3 C21 H21 119.7 . .
C20 C21 C3 120.5(5) . .
C20 C21 H21 119.7 . .
O1 C22 C23 118.4(5) . .
O4 C22 O1 120.3(5) . .
O4 C22 C23 121.2(4) . .
C24 C23 C22 120.8(5) . .
C42 C23 C22 120.0(5) . .
C42 C23 C24 119.1(5) . .
C23 C24 C25 119.9(4) . .
C38 C24 C23 118.9(5) . .
C38 C24 C25 121.1(5) . .
N2 C25 C24 115.9(5) . .
N2 C25 C37 121.8(5) . .
C37 C25 C24 122.1(5) . .
N2 C26 C27 117.4(4) . .
N2 C26 C35 121.3(5) . .
C35 C26 C27 121.0(5) . .
C28 C27 C26 121.1(5) . .
C34 C27 C26 120.1(4) . .
C34 C27 C28 118.8(5) . .
C27 C28 C29 121.9(4) . .
C30 C28 C27 118.6(5) . .
C30 C28 C29 119.5(4) . .
O12 C29 C28 115.4(4) . .
O15 C29 O12 126.0(5) . .
O15 C29 C28 118.5(4) . .
C28 C30 H30 119.1 . .
C31 C30 C28 121.8(5) . .
C31 C30 H30 119.1 . .
C30 C31 H31 120.4 . .
C30 C31 C32 119.1(5) . .
C32 C31 H31 120.4 . .
C31 C32 C33 120.5(5) . .
C34 C32 C31 120.5(5) . .
C34 C32 C33 119.0(4) . .
O16 C33 O17 126.9(5) . .
O16 C33 C32 118.0(5) . .
O17 C33 C32 115.0(5) . .
C27 C34 H34 119.4 . .
C32 C34 C27 121.2(5) . .
C32 C34 H34 119.4 . .
C26 C35 H35 120.9 . .
C36 C35 C26 118.2(6) . .
C36 C35 H35 120.9 . .
C35 C36 H36 120.0 . .
C37 C36 C35 119.9(5) . .
C37 C36 H36 120.0 . .
C25 C37 H37 120.6 . .
C36 C37 C25 118.9(5) . .
C36 C37 H37 120.6 . .
C24 C38 H38 120.0 . .
C24 C38 C39 120.0(5) . .
C39 C38 H38 120.0 . .
C38 C39 C40 118.9(5) . .
C41 C39 C38 120.4(5) . .
C41 C39 C40 120.7(5) . .
O18 C40 O19 119.7(5) . .
O18 C40 C39 123.1(5) . .
O19 C40 C39 117.2(5) . .
C39 C41 H41 120.3 . .
C39 C41 C42 119.4(5) . .
C42 C41 H41 120.3 . .
C23 C42 C41 122.1(5) . .
C23 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.147(4) .
Mn1 O2 2.160(4) 2_766
Mn1 O7 2.116(4) 1_545
Mn1 O9 2.188(4) 1_545
Mn1 O12 2.247(3) .
Mn1 O20 2.136(4) .
Mn2 O1 2.489(4) .
Mn2 O2 2.367(4) 2_766
Mn2 O3 2.282(4) 2_766
Mn2 O4 2.333(4) .
Mn2 O6 2.125(4) .
Mn2 O15 2.185(4) .
Mn2 O16 2.140(4) 1_655
Mn3 O4 2.248(4) .
Mn3 O5 2.104(4) .
Mn3 O11 2.211(5) .
Mn3 O17 2.066(4) 1_655
Mn3 O18 2.357(4) 2_755
Mn3 O19 2.205(4) 2_755
Mn4 O8 2.150(4) 1_545
Mn4 O9 2.275(4) 1_545
Mn4 O10 2.342(4) 1_545
Mn4 O12 2.215(4) .
Mn4 O13 2.141(4) .
Mn4 O14 2.108(6) .
O1 C22 1.272(6) .
O2 C1 1.269(6) .
O3 C1 1.242(7) .
O4 C22 1.246(6) .
O5 C2 1.253(7) .
O6 C2 1.272(6) .
O7 C10 1.226(7) .
O8 C10 1.260(7) .
O9 C19 1.266(6) .
O10 C19 1.245(7) .
O11 H11A 0.8500 .
O11 H11B 0.8498 .
O12 C29 1.275(6) .
O13 H13A 0.8208 .
O13 H13B 0.8181 .
O14 H14A 0.8500 .
O14 H14B 0.8500 .
O15 C29 1.228(6) .
O16 C33 1.232(7) .
O17 C33 1.260(6) .
O18 C40 1.241(7) .
O19 C40 1.285(7) .
O20 H20A 0.8504 .
O20 H20B 0.8501 .
N1 C6 1.324(7) .
N1 C7 1.349(7) .
N2 C25 1.340(6) .
N2 C26 1.346(6) .
C1 C13 1.515(7) .
C2 C3 1.482(8) .
C3 C4 1.393(8) .
C3 C21 1.402(8) .
C4 H4 0.9300 .
C4 C5 1.401(8) .
C5 C6 1.488(7) .
C5 C18 1.399(7) .
C6 C17 1.389(8) .
C7 C8 1.481(7) .
C7 C15 1.392(9) .
C8 C9 1.417(8) .
C8 C14 1.392(7) .
C9 C10 1.505(7) .
C9 C11 1.393(7) .
C11 H11 0.9300 .
C11 C12 1.390(7) .
C12 H12 0.9300 .
C12 C13 1.394(8) .
C13 C14 1.385(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C15 C16 1.370(9) .
C16 H16 0.9300 .
C16 C17 1.358(9) .
C17 H17 0.9300 .
C18 C19 1.487(7) .
C18 C20 1.405(8) .
C20 H20 0.9300 .
C20 C21 1.356(8) .
C21 H21 0.9300 .
C22 C23 1.489(7) .
C23 C24 1.421(7) .
C23 C42 1.357(7) .
C24 C25 1.484(7) .
C24 C38 1.404(7) .
C25 C37 1.396(8) .
C26 C27 1.482(7) .
C26 C35 1.410(7) .
C27 C28 1.423(7) .
C27 C34 1.403(7) .
C28 C29 1.495(7) .
C28 C30 1.404(7) .
C30 H30 0.9300 .
C30 C31 1.382(8) .
C31 H31 0.9300 .
C31 C32 1.399(7) .
C32 C33 1.519(7) .
C32 C34 1.379(7) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C35 C36 1.393(8) .
C36 H36 0.9300 .
C36 C37 1.375(9) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C38 C39 1.406(8) .
C39 C40 1.489(7) .
C39 C41 1.359(8) .
C41 H41 0.9300 .
C41 C42 1.404(7) .
C42 H42 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
Mn1 O1 C22 O4 112.7(6) .
Mn1 O1 C22 C23 -71.8(8) .
Mn1 O2 C1 O3 111.9(9) 2_766
Mn1 O2 C1 C13 -65.8(11) 2_766
Mn1 O7 C10 O8 -1.6(10) 1_565
Mn1 O7 C10 C9 -174.1(4) 1_565
Mn1 O9 C19 O10 115.0(6) 1_565
Mn1 O9 C19 C18 -67.9(7) 1_565
Mn1 O12 C29 O15 -1.1(7) .
Mn1 O12 C29 C28 -179.5(3) .
Mn2 O1 C22 O4 12.7(5) .
Mn2 O1 C22 C23 -171.8(4) .
Mn2 O2 C1 O3 -1.4(6) 2_766
Mn2 O2 C1 C13 -179.1(4) 2_766
Mn2 O3 C1 O2 1.4(6) 2_766
Mn2 O3 C1 C13 179.1(4) 2_766
Mn2 O4 C22 O1 -13.7(5) .
Mn2 O4 C22 C23 171.0(4) .
Mn2 O6 C2 O5 -58.4(8) .
Mn2 O6 C2 C3 125.3(5) .
Mn2 O15 C29 O12 8.9(8) .
Mn2 O15 C29 C28 -172.7(3) .
Mn2 O16 C33 O17 9.3(9) 1_455
Mn2 O16 C33 C32 -168.2(3) 1_455
Mn3 O4 C22 O1 110.4(5) .
Mn3 O4 C22 C23 -64.9(7) .
Mn3 O5 C2 O6 14.1(9) .
Mn3 O5 C2 C3 -169.5(4) .
Mn3 O17 C33 O16 -34.0(10) 1_455
Mn3 O17 C33 C32 143.6(5) 1_455
Mn3 O18 C40 O19 -4.5(6) 2_755
Mn3 O18 C40 C39 172.5(5) 2_755
Mn3 O19 C40 O18 4.8(6) 2_755
Mn3 O19 C40 C39 -172.4(4) 2_755
Mn4 O8 C10 O7 12.2(8) 1_565
Mn4 O8 C10 C9 -175.3(3) 1_565
Mn4 O9 C19 O10 8.7(5) 1_565
Mn4 O9 C19 C18 -174.2(4) 1_565
Mn4 O10 C19 O9 -8.4(5) 1_565
Mn4 O10 C19 C18 174.5(4) 1_565
Mn4 O12 C29 O15 -162.3(4) .
Mn4 O12 C29 C28 19.2(6) .
O1 C22 C23 C24 141.4(5) .
O1 C22 C23 C42 -41.2(7) .
O2 C1 C13 C12 -4.3(8) .
O2 C1 C13 C14 173.6(5) .
O3 C1 C13 C12 177.9(6) .
O3 C1 C13 C14 -4.1(8) .
O4 C22 C23 C24 -43.1(7) .
O4 C22 C23 C42 134.2(6) .
O5 C2 C3 C4 155.8(6) .
O5 C2 C3 C21 -24.1(9) .
O6 C2 C3 C4 -27.7(8) .
O6 C2 C3 C21 152.4(6) .
N1 C6 C17 C16 2.5(11) .
N1 C7 C8 C9 35.9(8) .
N1 C7 C8 C14 -142.4(6) .
N1 C7 C15 C16 -0.6(12) .
N2 C25 C37 C36 5.1(9) .
N2 C26 C27 C28 44.7(7) .
N2 C26 C27 C34 -133.4(5) .
N2 C26 C35 C36 1.3(9) .
C1 C13 C14 C8 -178.7(5) .
C2 C3 C4 C5 177.3(5) .
C2 C3 C21 C20 -175.9(6) .
C3 C4 C5 C6 -177.0(5) .
C3 C4 C5 C18 1.8(8) .
C4 C3 C21 C20 4.2(10) .
C4 C5 C6 N1 123.0(6) .
C4 C5 C6 C17 -54.4(8) .
C4 C5 C18 C19 179.1(5) .
C4 C5 C18 C20 -1.9(8) .
C5 C6 C17 C16 179.8(7) .
C5 C18 C19 O9 131.6(6) .
C5 C18 C19 O10 -51.3(8) .
C5 C18 C20 C21 3.3(10) .
C6 N1 C7 C8 177.8(5) .
C6 N1 C7 C15 -1.0(9) .
C6 C5 C18 C19 -2.3(8) .
C6 C5 C18 C20 176.8(5) .
C7 N1 C6 C5 -177.2(5) .
C7 N1 C6 C17 0.1(9) .
C7 C8 C9 C10 -1.3(9) .
C7 C8 C9 C11 175.8(6) .
C7 C8 C14 C13 -177.5(5) .
C7 C15 C16 C17 3.1(14) .
C8 C7 C15 C16 -179.4(8) .
C8 C9 C10 O7 -103.2(7) .
C8 C9 C10 O8 83.7(7) .
C8 C9 C11 C12 4.3(9) .
C9 C8 C14 C13 4.0(9) .
C9 C11 C12 C13 -0.9(10) .
C10 C9 C11 C12 -178.4(6) .
C11 C9 C10 O7 79.6(7) .
C11 C9 C10 O8 -93.5(7) .
C11 C12 C13 C1 177.1(6) .
C11 C12 C13 C14 -0.9(9) .
C12 C13 C14 C8 -0.7(9) .
C14 C8 C9 C10 177.1(5) .
C14 C8 C9 C11 -5.8(9) .
C15 C7 C8 C9 -145.3(7) .
C15 C7 C8 C14 36.4(9) .
C15 C16 C17 C6 -4.0(14) .
C18 C5 C6 N1 -55.6(8) .
C18 C5 C6 C17 127.0(7) .
C18 C20 C21 C3 -4.5(11) .
C19 C18 C20 C21 -177.6(6) .
C20 C18 C19 O9 -47.5(7) .
C20 C18 C19 O10 129.6(6) .
C21 C3 C4 C5 -2.9(9) .
C22 C23 C24 C25 -8.8(7) .
C22 C23 C24 C38 174.8(5) .
C22 C23 C42 C41 -174.8(5) .
C23 C24 C25 N2 -61.2(7) .
C23 C24 C25 C37 122.4(6) .
C23 C24 C38 C39 -0.7(8) .
C24 C23 C42 C41 2.6(8) .
C24 C25 C37 C36 -178.8(6) .
C24 C38 C39 C40 -178.2(5) .
C24 C38 C39 C41 4.2(8) .
C25 N2 C26 C27 175.0(5) .
C25 N2 C26 C35 1.1(8) .
C25 C24 C38 C39 -177.0(5) .
C26 N2 C25 C24 179.3(5) .
C26 N2 C25 C37 -4.4(8) .
C26 C27 C28 C29 6.4(7) .
C26 C27 C28 C30 -175.5(5) .
C26 C27 C34 C32 176.6(5) .
C26 C35 C36 C37 -0.5(10) .
C27 C26 C35 C36 -172.4(5) .
C27 C28 C29 O12 -121.4(5) .
C27 C28 C29 O15 60.0(7) .
C27 C28 C30 C31 -2.8(8) .
C28 C27 C34 C32 -1.6(8) .
C28 C30 C31 C32 1.8(8) .
C29 C28 C30 C31 175.4(5) .
C30 C28 C29 O12 60.4(6) .
C30 C28 C29 O15 -118.1(5) .
C30 C31 C32 C33 179.0(5) .
C30 C31 C32 C34 -0.6(8) .
C31 C32 C33 O16 -5.6(8) .
C31 C32 C33 O17 176.6(5) .
C31 C32 C34 C27 0.5(8) .
C33 C32 C34 C27 -179.1(5) .
C34 C27 C28 C29 -175.5(5) .
C34 C27 C28 C30 2.7(7) .
C34 C32 C33 O16 174.0(5) .
C34 C32 C33 O17 -3.8(7) .
C35 C26 C27 C28 -141.5(5) .
C35 C26 C27 C34 40.4(8) .
C35 C36 C37 C25 -2.5(10) .
C38 C24 C25 N2 115.1(6) .
C38 C24 C25 C37 -61.3(8) .
C38 C39 C40 O18 3.1(9) .
C38 C39 C40 O19 -179.7(5) .
C38 C39 C41 C42 -4.2(9) .
C39 C41 C42 C23 0.9(9) .
C40 C39 C41 C42 178.1(5) .
C41 C39 C40 O18 -179.2(6) .
C41 C39 C40 O19 -2.1(8) .
C42 C23 C24 C25 173.8(5) .
C42 C23 C24 C38 -2.6(8) .
