#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:57:35 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128866.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_7128866
loop_
_publ_author_name
'Yang, Chao'
'Liu, Dingqi'
'Wang, Tongshuai'
'Sun, Fuxing'
'Qiu, Shilun'
'Wu, Gang'
_publ_section_title
;
 Manganese-promoted cleavage of acetylacetonate resembling the β-diketone
 cleaving dioxygenase (Dke1) reactivity.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9462
_journal_page_last               9465
_journal_paper_doi               10.1039/d1cc02774c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C59 H44 Mn3 N3 O11, [+ solvents]'
_chemical_formula_sum            'C59 H44 Mn3 N3 O11'
_chemical_formula_weight         1135.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3760(7)
_cell_length_b                   14.9059(7)
_cell_length_c                   25.2682(10)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    299.62
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.83
_cell_volume                     5878.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299.62
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34537
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.756
_diffrn_reflns_theta_max         24.756
_diffrn_reflns_theta_min         2.429
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+2.5066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8189
_reflns_number_total             10005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02774c2.cif
_cod_data_source_block           dke1-c2
_cod_depositor_comments
'Adding full bibliography for 7128866--7128868.cif.'
_cod_database_code               7128866
_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.
;
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.909
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C14(H14), C39(H39), C3(H3), C11(H11), C24(H24), C50(H50), C52(H52),
 C42(H42), C41(H41), C47(H47), C53(H53), C29(H29), C27(H27), C8(H8), C51(H51),
 C28(H28), C40(H40), C6(H6), C23(H23), C4(H4), C5(H5), C15(H15), C44(H44),
 C57(H57), C17(H17), C35(H35), C9(H9), C21(H21), C22(H22), C10(H10), C32(H32),
 C34(H34), C46(H46), C45(H45), C16(H16), C33(H33)
2.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C55(H55A,H55B,H55C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 283 electrons were 
found in a volume of 1524Å³ in 1 void per unit cell. 
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
Mn3 Mn 0.83550(2) 0.69905(2) 0.76488(2) 0.03297(9) Uani 1 1 d . . . . .
Mn1 Mn 0.63212(2) 0.62941(2) 0.76877(2) 0.03534(9) Uani 1 1 d . . . . .
Mn2 Mn 0.67261(2) 0.69527(2) 0.65457(2) 0.03461(9) Uani 1 1 d . . . . .
O7 O 0.75926(8) 0.76909(9) 0.70514(5) 0.0313(3) Uani 1 1 d . . . . .
O1 O 0.75365(9) 0.69997(10) 0.80629(5) 0.0341(3) Uani 1 1 d . . . . .
O4 O 0.69814(8) 0.60523(9) 0.71120(5) 0.0332(3) Uani 1 1 d . . . . .
O5 O 0.56746(9) 0.64007(11) 0.61854(6) 0.0434(4) Uani 1 1 d . . . . .
O9 O 0.90178(10) 0.67331(10) 0.71742(6) 0.0421(4) Uani 1 1 d . . . . .
O8 O 0.65782(10) 0.77578(11) 0.59656(6) 0.0470(4) Uani 1 1 d . . . . .
O10 O 0.50489(10) 0.60085(11) 0.74954(6) 0.0469(4) Uani 1 1 d . . . . .
O6 O 0.65378(11) 0.51155(11) 0.79263(6) 0.0480(4) Uani 1 1 d . . . . .
O11 O 0.59906(10) 0.74359(11) 0.73134(6) 0.0464(4) Uani 1 1 d . . . . .
O3 O 0.91344(10) 0.63785(12) 0.82225(6) 0.0487(4) Uani 1 1 d . . . . .
O2 O 0.72209(11) 0.87775(11) 0.81404(7) 0.0543(4) Uani 1 1 d . . . . .
H2 H 0.712254 0.827780 0.799973 0.081 Uiso 1 1 calc R U . . .
N3 N 0.89620(11) 0.83400(13) 0.77615(7) 0.0387(4) Uani 1 1 d . . . . .
N2 N 0.73826(12) 0.59227(13) 0.61975(7) 0.0407(4) Uani 1 1 d . . . . .
N1 N 0.63110(12) 0.66978(13) 0.85218(7) 0.0404(4) Uani 1 1 d . . . . .
C37 C 0.80213(13) 0.83655(14) 0.68159(8) 0.0345(5) Uani 1 1 d . . . . .
C38 C 0.87330(14) 0.87916(15) 0.72839(9) 0.0366(5) Uani 1 1 d . . . . .
C1 C 0.78208(13) 0.70592(15) 0.86590(8) 0.0350(5) Uani 1 1 d . . . . .
C2 C 0.70208(14) 0.70739(15) 0.88559(8) 0.0376(5) Uani 1 1 d . . . . .
C12 C 0.89808(14) 0.59513(16) 0.86521(9) 0.0422(5) Uani 1 1 d . . . . .
C30 C 0.53836(14) 0.56084(16) 0.63207(8) 0.0411(5) Uani 1 1 d . . . . .
C48 C 0.66473(15) 0.86404(17) 0.60595(9) 0.0442(6) Uani 1 1 d . . . . .
C13 C 0.82976(15) 0.79400(16) 0.88386(9) 0.0406(5) Uani 1 1 d . . . . .
C19 C 0.68791(14) 0.51468(15) 0.68837(9) 0.0372(5) Uani 1 1 d . . . . .
C49 C 0.85232(14) 0.78915(15) 0.64752(8) 0.0358(5) Uani 1 1 d . . . . .
C54 C 0.90235(14) 0.71395(15) 0.67025(8) 0.0366(5) Uani 1 1 d . . . . .
C25 C 0.59121(14) 0.49635(15) 0.66548(8) 0.0392(5) Uani 1 1 d . . . . .
C20 C 0.72109(14) 0.51242(16) 0.63782(9) 0.0413(5) Uani 1 1 d . . . . .
C43 C 0.73275(14) 0.90077(15) 0.64868(9) 0.0402(5) Uani 1 1 d . . . . .
C26 C 0.55503(16) 0.41655(17) 0.67612(10) 0.0500(6) Uani 1 1 d . . . . .
H26 H 0.590073 0.372715 0.697735 0.060 Uiso 1 1 calc R U . . .
C7 C 0.83557(14) 0.62332(15) 0.88938(8) 0.0380(5) Uani 1 1 d . . . . .
C36 C 0.71442(15) 0.45666(17) 0.78561(10) 0.0464(6) Uani 1 1 d . . . . .
C14 C 0.90448(16) 0.79897(19) 0.92865(9) 0.0528(6) Uani 1 1 d . . . . .
H14 H 0.929761 0.746461 0.945902 0.063 Uiso 1 1 calc R U . . .
C39 C 0.92048(16) 0.95222(16) 0.71969(10) 0.0493(6) Uani 1 1 d . . . . .
H39 H 0.904661 0.981828 0.685696 0.059 Uiso 1 1 calc R U . . .
C3 C 0.70484(15) 0.73993(17) 0.93776(9) 0.0465(6) Uani 1 1 d . . . . .
H3 H 0.754153 0.767654 0.960051 0.056 Uiso 1 1 calc R U . . .
C31 C 0.73592(15) 0.45336(16) 0.73590(9) 0.0433(5) Uani 1 1 d . . . . .
C18 C 0.79422(16) 0.87467(17) 0.85821(10) 0.0479(6) Uani 1 1 d . . . . .
C11 C 0.94864(16) 0.52076(19) 0.88705(10) 0.0550(7) Uani 1 1 d . . . . .
H11 H 0.990071 0.501989 0.871149 0.066 Uiso 1 1 calc R U . . .
C24 C 0.76335(16) 0.59680(19) 0.57378(10) 0.0543(7) Uani 1 1 d . . . . .
H24 H 0.775194 0.652640 0.561397 0.065 Uiso 1 1 calc R U . . .
C50 C 0.85658(15) 0.82507(16) 0.59727(9) 0.0428(5) Uani 1 1 d . . . . .
H50 H 0.823285 0.874709 0.582126 0.051 Uiso 1 1 calc R U . . .
C52 C 0.95956(17) 0.71604(18) 0.59248(10) 0.0527(6) Uani 1 1 d . . . . .
H52 H 0.995956 0.691757 0.574241 0.063 Uiso 1 1 calc R U . . .
C56 C 0.44216(15) 0.65265(19) 0.72996(10) 0.0486(6) Uani 1 1 d . . . . .
C42 C 0.96596(15) 0.86189(18) 0.81679(10) 0.0493(6) Uani 1 1 d . . . . .
H42 H 0.982526 0.830118 0.850018 0.059 Uiso 1 1 calc R U . . .
C41 C 1.01322(16) 0.9347(2) 0.81122(11) 0.0586(7) Uani 1 1 d . . . . .
H41 H 1.059945 0.953320 0.840415 0.070 Uiso 1 1 calc R U . . .
C47 C 0.60242(17) 0.9199(2) 0.57234(11) 0.0598(7) Uani 1 1 d . . . . .
H47 H 0.559509 0.895899 0.542697 0.072 Uiso 1 1 calc R U . . .
C58 C 0.52447(16) 0.78265(17) 0.71533(10) 0.0470(6) Uani 1 1 d . . . . .
C53 C 0.95706(16) 0.67878(17) 0.64205(10) 0.0483(6) Uani 1 1 d . . . . .
H53 H 0.991912 0.630007 0.656858 0.058 Uiso 1 1 calc R U . . .
C29 C 0.45027(15) 0.54435(19) 0.61103(10) 0.0524(6) Uani 1 1 d . . . . .
H29 H 0.414608 0.587162 0.588824 0.063 Uiso 1 1 calc R U . . .
C27 C 0.46827(18) 0.4013(2) 0.65522(11) 0.0607(7) Uani 1 1 d . . . . .
H27 H 0.445022 0.347746 0.662924 0.073 Uiso 1 1 calc R U . . .
C8 C 0.82611(16) 0.57418(17) 0.93424(9) 0.0485(6) Uani 1 1 d . . . . .
H8 H 0.784239 0.591176 0.950219 0.058 Uiso 1 1 calc R U . . .
C51 C 0.90959(16) 0.78774(18) 0.56990(10) 0.0503(6) Uani 1 1 d . . . . .
H51 H 0.911188 0.811441 0.536176 0.060 Uiso 1 1 calc R U . . .
C28 C 0.41605(18) 0.4656(2) 0.62287(11) 0.0633(8) Uani 1 1 d . . . . .
H28 H 0.357360 0.455623 0.608988 0.076 Uiso 1 1 calc R U . . .
C40 C 0.99019(17) 0.98005(19) 0.76147(12) 0.0599(7) Uani 1 1 d . . . . .
H40 H 1.021888 1.029264 0.756357 0.072 Uiso 1 1 calc R U . . .
C6 C 0.56277(16) 0.66137(18) 0.87073(10) 0.0520(6) Uani 1 1 d . . . . .
H6 H 0.513575 0.634507 0.847669 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7720(2) 0.5218(2) 0.54465(12) 0.0726(9) Uani 1 1 d . . . . .
H23 H 0.791019 0.526320 0.513613 0.087 Uiso 1 1 calc R U . . .
C4 C 0.63458(17) 0.73095(19) 0.95616(10) 0.0550(7) Uani 1 1 d . . . . .
H4 H 0.635792 0.751805 0.991074 0.066 Uiso 1 1 calc R U . . .
C5 C 0.56218(17) 0.69045(19) 0.92191(11) 0.0586(7) Uani 1 1 d . . . . .
H5 H 0.513768 0.683028 0.933422 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9415(2) 0.8808(2) 0.94778(11) 0.0693(9) Uani 1 1 d . . . . .
H15 H 0.991375 0.882949 0.977657 0.083 Uiso 1 1 calc R U . . .
C44 C 0.73038(18) 0.99181(17) 0.65989(11) 0.0553(7) Uani 1 1 d . . . . .
H44 H 0.772086 1.016541 0.689935 0.066 Uiso 1 1 calc R U . . .
C57 C 0.44940(16) 0.74203(19) 0.71445(11) 0.0544(7) Uani 1 1 d . . . . .
H57 H 0.399491 0.775962 0.702752 0.065 Uiso 1 1 calc R U . . .
C17 C 0.8321(2) 0.95595(19) 0.87833(12) 0.0653(8) Uani 1 1 d . . . . .
H17 H 0.807960 1.009152 0.861479 0.078 Uiso 1 1 calc R U . . .
C35 C 0.75545(19) 0.3998(2) 0.82911(11) 0.0639(8) Uani 1 1 d . . . . .
H35 H 0.739774 0.400504 0.861541 0.077 Uiso 1 1 calc R U . . .
C9 C 0.87726(18) 0.5011(2) 0.95548(11) 0.0613(7) Uani 1 1 d . . . . .
H9 H 0.870344 0.469937 0.985727 0.074 Uiso 1 1 calc R U . . .
C21 C 0.72555(19) 0.43467(19) 0.60889(11) 0.0624(7) Uani 1 1 d . . . . .
H21 H 0.710911 0.379594 0.620755 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7522(2) 0.4404(2) 0.56196(13) 0.0785(10) Uani 1 1 d . . . . .
H22 H 0.756581 0.388769 0.542311 0.094 Uiso 1 1 calc R U . . .
C59 C 0.52702(19) 0.87799(19) 0.69760(13) 0.0671(8) Uani 1 1 d . . . . .
H59A H 0.548308 0.915343 0.729792 0.101 Uiso 1 1 calc R U . . .
H59B H 0.470324 0.896989 0.676935 0.101 Uiso 1 1 calc R U . . .
H59C H 0.564079 0.882895 0.674679 0.101 Uiso 1 1 calc R U . . .
C10 C 0.93827(19) 0.4747(2) 0.93173(11) 0.0639(8) Uani 1 1 d . . . . .
H10 H 0.972813 0.425417 0.945877 0.077 Uiso 1 1 calc R U . . .
C32 C 0.80239(19) 0.3967(2) 0.73373(13) 0.0669(8) Uani 1 1 d . . . . .
H32 H 0.819725 0.395812 0.701925 0.080 Uiso 1 1 calc R U . . .
C34 C 0.8185(2) 0.3429(2) 0.82480(15) 0.0816(10) Uani 1 1 d . . . . .
H34 H 0.844808 0.304711 0.854085 0.098 Uiso 1 1 calc R U . . .
C46 C 0.6039(2) 1.0099(2) 0.58259(14) 0.0799(10) Uani 1 1 d . . . . .
H46 H 0.562274 1.046786 0.559583 0.096 Uiso 1 1 calc R U . . .
C45 C 0.6662(2) 1.0464(2) 0.62661(14) 0.0753(9) Uani 1 1 d . . . . .
H45 H 0.665552 1.107454 0.634140 0.090 Uiso 1 1 calc R U . . .
C16 C 0.9049(2) 0.9586(2) 0.92285(13) 0.0759(9) Uani 1 1 d . . . . .
H16 H 0.929593 1.013488 0.936195 0.091 Uiso 1 1 calc R U . . .
C33 C 0.8432(2) 0.3418(2) 0.77790(17) 0.0882(11) Uani 1 1 d . . . . .
H33 H 0.887285 0.304217 0.775619 0.106 Uiso 1 1 calc R U . . .
C55 C 0.35502(17) 0.6138(2) 0.72400(14) 0.0745(9) Uani 1 1 d . . . . .
H55A H 0.346689 0.561068 0.701190 0.112 Uiso 1 1 calc R U . . .
H55B H 0.311811 0.657333 0.707007 0.112 Uiso 1 1 calc R U . . .
H55C H 0.350948 0.598315 0.759986 0.112 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 0.0033 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
O7 Mn3 Mn2 33.87(4) . . ?
O7 Mn3 N3 76.76(6) . . ?
O1 Mn3 Mn2 86.58(4) . . ?
O1 Mn3 O7 91.65(6) . . ?
O1 Mn3 N3 106.29(6) . . ?
O9 Mn3 Mn2 86.06(5) . . ?
O9 Mn3 O7 88.48(6) . . ?
O9 Mn3 O1 166.58(7) . . ?
O9 Mn3 N3 86.81(7) . . ?
O3 Mn3 Mn2 149.39(6) . . ?
O3 Mn3 O7 176.36(7) . . ?
O3 Mn3 O1 90.37(6) . . ?
O3 Mn3 O9 90.26(7) . . ?
O3 Mn3 N3 99.76(7) . . ?
N3 Mn3 Mn2 110.33(5) . . ?
O1 Mn1 N1 73.96(6) . . ?
O4 Mn1 O1 77.93(5) . . ?
O4 Mn1 N1 150.56(6) . . ?
O10 Mn1 O1 158.64(6) . . ?
O10 Mn1 O4 120.35(6) . . ?
O10 Mn1 N1 88.97(7) . . ?
O6 Mn1 O1 104.70(6) . . ?
O6 Mn1 O4 88.54(6) . . ?
O6 Mn1 O10 87.76(7) . . ?
O6 Mn1 O11 170.01(7) . . ?
O6 Mn1 N1 90.22(7) . . ?
O11 Mn1 O1 82.72(6) . . ?
O11 Mn1 O4 86.49(6) . . ?
O11 Mn1 O10 87.29(7) . . ?
O11 Mn1 N1 98.35(7) . . ?
O7 Mn2 Mn3 34.01(4) . . ?
O7 Mn2 N2 108.07(6) . . ?
O4 Mn2 Mn3 55.19(4) . . ?
O4 Mn2 O7 87.38(6) . . ?
O4 Mn2 N2 77.72(6) . . ?
O5 Mn2 Mn3 145.57(5) . . ?
O5 Mn2 O7 161.71(6) . . ?
O5 Mn2 O4 90.92(6) . . ?
O5 Mn2 N2 89.30(7) . . ?
O8 Mn2 Mn3 123.28(5) . . ?
O8 Mn2 O7 92.77(6) . . ?
O8 Mn2 O4 173.03(7) . . ?
O8 Mn2 O5 91.10(7) . . ?
O8 Mn2 N2 95.64(7) . . ?
N2 Mn2 Mn3 88.93(5) . . ?
Mn2 O7 Mn3 112.13(7) . . ?
C37 O7 Mn3 114.39(11) . . ?
C37 O7 Mn2 118.08(11) . . ?
Mn3 O1 Mn1 116.67(6) . . ?
C1 O1 Mn3 120.62(12) . . ?
C1 O1 Mn1 116.45(12) . . ?
Mn2 O4 Mn1 110.95(7) . . ?
C19 O4 Mn1 114.42(11) . . ?
C19 O4 Mn2 112.38(11) . . ?
C30 O5 Mn2 126.92(13) . . ?
C54 O9 Mn3 129.38(14) . . ?
C48 O8 Mn2 120.92(13) . . ?
C56 O10 Mn1 128.25(16) . . ?
C36 O6 Mn1 127.71(14) . . ?
C58 O11 Mn1 129.80(15) . . ?
C12 O3 Mn3 127.60(14) . . ?
C18 O2 H2 109.5 . . ?
C38 N3 Mn3 110.40(14) . . ?
C38 N3 C42 118.3(2) . . ?
C42 N3 Mn3 128.21(17) . . ?
C20 N2 Mn2 107.81(14) . . ?
C20 N2 C24 119.4(2) . . ?
C24 N2 Mn2 128.50(18) . . ?
C2 N1 Mn1 117.61(14) . . ?
C2 N1 C6 118.44(19) . . ?
C6 N1 Mn1 123.92(16) . . ?
O7 C37 C38 108.74(16) . . ?
O7 C37 C49 108.61(17) . . ?
O7 C37 C43 106.56(16) . . ?
C38 C37 C49 102.35(16) . . ?
C38 C37 C43 115.46(18) . . ?
C43 C37 C49 114.89(17) . . ?
N3 C38 C37 115.56(18) . . ?
N3 C38 C39 121.4(2) . . ?
C39 C38 C37 122.3(2) . . ?
O1 C1 C2 107.61(16) . . ?
O1 C1 C13 109.82(16) . . ?
O1 C1 C7 108.89(16) . . ?
C13 C1 C2 107.55(17) . . ?
C7 C1 C2 109.37(17) . . ?
C7 C1 C13 113.43(18) . . ?
N1 C2 C1 116.99(18) . . ?
N1 C2 C3 121.1(2) . . ?
C3 C2 C1 121.7(2) . . ?
O3 C12 C7 123.2(2) . . ?
O3 C12 C11 117.5(2) . . ?
C11 C12 C7 119.3(2) . . ?
O5 C30 C25 123.52(19) . . ?
O5 C30 C29 117.2(2) . . ?
C25 C30 C29 119.2(2) . . ?
O8 C48 C43 121.6(2) . . ?
O8 C48 C47 118.4(2) . . ?
C47 C48 C43 120.0(2) . . ?
C14 C13 C1 122.1(2) . . ?
C14 C13 C18 117.9(2) . . ?
C18 C13 C1 119.7(2) . . ?
O4 C19 C25 107.19(17) . . ?
O4 C19 C20 108.84(17) . . ?
O4 C19 C31 105.87(16) . . ?
C20 C19 C25 105.49(16) . . ?
C31 C19 C25 114.64(18) . . ?
C31 C19 C20 114.52(19) . . ?
C54 C49 C37 118.96(18) . . ?
C50 C49 C37 121.1(2) . . ?
C50 C49 C54 119.6(2) . . ?
O9 C54 C49 124.39(18) . . ?
O9 C54 C53 117.4(2) . . ?
C53 C54 C49 118.2(2) . . ?
C30 C25 C19 119.04(19) . . ?
C26 C25 C30 118.9(2) . . ?
C26 C25 C19 122.0(2) . . ?
N2 C20 C19 115.47(19) . . ?
N2 C20 C21 121.1(2) . . ?
C21 C20 C19 123.2(2) . . ?
C48 C43 C37 117.4(2) . . ?
C44 C43 C37 124.3(2) . . ?
C44 C43 C48 118.2(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C12 C7 C1 118.74(18) . . ?
C8 C7 C1 123.2(2) . . ?
C8 C7 C12 118.0(2) . . ?
O6 C36 C31 122.4(2) . . ?
O6 C36 C35 117.9(2) . . ?
C35 C36 C31 119.6(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(2) . . ?
C40 C39 H39 120.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C36 C31 C19 118.3(2) . . ?
C32 C31 C19 123.8(2) . . ?
C32 C31 C36 117.9(2) . . ?
O2 C18 C13 122.9(2) . . ?
O2 C18 C17 117.0(2) . . ?
C17 C18 C13 120.1(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(2) . . ?
C10 C11 H11 119.5 . . ?
N2 C24 H24 119.0 . . ?
N2 C24 C23 122.1(3) . . ?
C23 C24 H24 119.0 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(2) . . ?
C51 C50 H50 119.6 . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.1(2) . . ?
O10 C56 C57 124.3(2) . . ?
O10 C56 C55 116.1(3) . . ?
C57 C56 C55 119.6(2) . . ?
N3 C42 H42 118.6 . . ?
N3 C42 C41 122.8(2) . . ?
C41 C42 H42 118.6 . . ?
C42 C41 H41 120.7 . . ?
C42 C41 C40 118.5(2) . . ?
C40 C41 H41 120.7 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
O11 C58 C57 124.2(2) . . ?
O11 C58 C59 114.2(2) . . ?
C57 C58 C59 121.6(2) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.5(2) . . ?
C52 C53 H53 119.7 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.7(2) . . ?
C52 C51 H51 120.1 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
N1 C6 H6 118.5 . . ?
N1 C6 C5 123.1(2) . . ?
C5 C6 H6 118.5 . . ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C56 C57 H57 117.7 . . ?
C58 C57 C56 124.6(2) . . ?
C58 C57 H57 117.7 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.3 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
Mn3 Mn2 3.2233(4) . ?
Mn3 O7 1.9461(13) . ?
Mn3 O1 1.9338(14) . ?
Mn3 O9 1.8846(14) . ?
Mn3 O3 1.8555(15) . ?
Mn3 N3 2.2236(19) . ?
Mn1 O1 2.1965(14) . ?
Mn1 O4 2.0898(13) . ?
Mn1 O10 2.0361(16) . ?
Mn1 O6 1.8564(17) . ?
Mn1 O11 1.9428(17) . ?
Mn1 N1 2.1967(18) . ?
Mn2 O7 1.9391(13) . ?
Mn2 O4 1.9136(14) . ?
Mn2 O5 1.8768(15) . ?
Mn2 O8 1.8526(15) . ?
Mn2 N2 2.2044(19) . ?
O7 C37 1.453(2) . ?
O1 C1 1.438(2) . ?
O4 C19 1.457(3) . ?
O5 C30 1.355(3) . ?
O9 C54 1.339(2) . ?
O8 C48 1.336(3) . ?
O10 C56 1.260(3) . ?
O6 C36 1.339(3) . ?
O11 C58 1.302(3) . ?
O3 C12 1.346(3) . ?
O2 H2 0.8200 . ?
O2 C18 1.359(3) . ?
N3 C38 1.333(3) . ?
N3 C42 1.350(3) . ?
N2 C20 1.335(3) . ?
N2 C24 1.346(3) . ?
N1 C2 1.336(3) . ?
N1 C6 1.343(3) . ?
C37 C38 1.525(3) . ?
C37 C49 1.531(3) . ?
C37 C43 1.525(3) . ?
C38 C39 1.391(3) . ?
C1 C2 1.536(3) . ?
C1 C13 1.525(3) . ?
C1 C7 1.523(3) . ?
C2 C3 1.392(3) . ?
C12 C7 1.406(3) . ?
C12 C11 1.394(3) . ?
C30 C25 1.394(3) . ?
C30 C29 1.400(3) . ?
C48 C43 1.407(3) . ?
C48 C47 1.390(3) . ?
C13 C14 1.395(3) . ?
C13 C18 1.406(3) . ?
C19 C25 1.537(3) . ?
C19 C20 1.532(3) . ?
C19 C31 1.525(3) . ?
C49 C54 1.405(3) . ?
C49 C50 1.399(3) . ?
C54 C53 1.404(3) . ?
C25 C26 1.391(3) . ?
C20 C21 1.384(3) . ?
C43 C44 1.389(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C7 C8 1.397(3) . ?
C36 C31 1.404(3) . ?
C36 C35 1.390(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(3) . ?
C31 C32 1.392(4) . ?
C18 C17 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.369(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(3) . ?
C52 C51 1.362(4) . ?
C56 C57 1.404(4) . ?
C56 C55 1.505(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.365(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.375(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.364(4) . ?
C58 C57 1.365(3) . ?
C58 C59 1.494(4) . ?
C53 H53 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.372(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(4) . ?
C51 H51 0.9300 . ?
C28 H28 0.9300 . ?
C40 H40 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.367(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.361(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.368(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.393(4) . ?
C57 H57 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.370(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.365(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C10 H10 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.382(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.363(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.375(4) . ?
C45 H45 0.9300 . ?
C16 H16 0.9300 . ?
C33 H33 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 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
Mn3 Mn2 O5 C30 -15.1(2) . . . . ?
Mn3 Mn2 O8 C48 -50.49(18) . . . . ?
Mn3 O7 C37 C38 -38.91(19) . . . . ?
Mn3 O7 C37 C49 71.73(17) . . . . ?
Mn3 O7 C37 C43 -163.97(12) . . . . ?
Mn3 O1 C1 C2 178.65(13) . . . . ?
Mn3 O1 C1 C13 61.9(2) . . . . ?
Mn3 O1 C1 C7 -62.9(2) . . . . ?
Mn3 O9 C54 C49 2.1(3) . . . . ?
Mn3 O9 C54 C53 -178.14(16) . . . . ?
Mn3 O3 C12 C7 -32.2(3) . . . . ?
Mn3 O3 C12 C11 149.33(19) . . . . ?
Mn3 N3 C38 C37 9.7(2) . . . . ?
Mn3 N3 C38 C39 -160.64(18) . . . . ?
Mn3 N3 C42 C41 159.00(19) . . . . ?
Mn1 O1 C1 C2 -30.1(2) . . . . ?
Mn1 O1 C1 C13 -146.86(13) . . . . ?
Mn1 O1 C1 C7 88.38(17) . . . . ?
Mn1 O4 C19 C25 53.24(17) . . . . ?
Mn1 O4 C19 C20 166.88(13) . . . . ?
Mn1 O4 C19 C31 -69.55(17) . . . . ?
Mn1 O10 C56 C57 3.8(3) . . . . ?
Mn1 O10 C56 C55 -175.57(18) . . . . ?
Mn1 O6 C36 C31 -40.1(3) . . . . ?
Mn1 O6 C36 C35 141.5(2) . . . . ?
Mn1 O11 C58 C57 -10.9(3) . . . . ?
Mn1 O11 C58 C59 168.92(17) . . . . ?
Mn1 N1 C2 C1 -9.0(3) . . . . ?
Mn1 N1 C2 C3 175.94(17) . . . . ?
Mn1 N1 C6 C5 -177.1(2) . . . . ?
Mn2 Mn3 O9 C54 50.42(18) . . . . ?
Mn2 Mn3 O3 C12 -69.1(2) . . . . ?
Mn2 O7 C37 C38 -174.20(12) . . . . ?
Mn2 O7 C37 C49 -63.56(18) . . . . ?
Mn2 O7 C37 C43 60.74(18) . . . . ?
Mn2 O4 C19 C25 -74.47(16) . . . . ?
Mn2 O4 C19 C20 39.16(19) . . . . ?
Mn2 O4 C19 C31 162.73(13) . . . . ?
Mn2 O5 C30 C25 -18.1(3) . . . . ?
Mn2 O5 C30 C29 161.74(16) . . . . ?
Mn2 O8 C48 C43 45.9(3) . . . . ?
Mn2 O8 C48 C47 -133.92(19) . . . . ?
Mn2 N2 C20 C19 -17.8(2) . . . . ?
Mn2 N2 C20 C21 156.2(2) . . . . ?
Mn2 N2 C24 C23 -153.8(2) . . . . ?
O7 Mn3 O9 C54 16.59(18) . . . . ?
O7 Mn2 O5 C30 -90.2(3) . . . . ?
O7 Mn2 O8 C48 -34.45(17) . . . . ?
O7 C37 C38 N3 16.2(2) . . . . ?
O7 C37 C38 C39 -173.6(2) . . . . ?
O7 C37 C49 C54 -45.6(2) . . . . ?
O7 C37 C49 C50 141.45(19) . . . . ?
O7 C37 C43 C48 -57.7(2) . . . . ?
O7 C37 C43 C44 119.1(2) . . . . ?
O1 Mn3 O9 C54 107.3(3) . . . . ?
O1 Mn3 O3 C12 14.78(19) . . . . ?
O1 Mn1 O6 C36 -56.99(19) . . . . ?
O1 C1 C2 N1 25.1(3) . . . . ?
O1 C1 C2 C3 -159.8(2) . . . . ?
O1 C1 C13 C14 -138.8(2) . . . . ?
O1 C1 C13 C18 47.1(3) . . . . ?
O1 C1 C7 C12 45.5(3) . . . . ?
O1 C1 C7 C8 -135.0(2) . . . . ?
O4 Mn1 O6 C36 20.13(18) . . . . ?
O4 Mn2 O5 C30 -5.76(17) . . . . ?
O4 C19 C25 C30 47.3(2) . . . . ?
O4 C19 C25 C26 -134.1(2) . . . . ?
O4 C19 C20 N2 -10.5(3) . . . . ?
O4 C19 C20 C21 175.6(2) . . . . ?
O4 C19 C31 C36 55.0(3) . . . . ?
O4 C19 C31 C32 -122.3(2) . . . . ?
O5 Mn2 O8 C48 127.67(17) . . . . ?
O5 C30 C25 C19 -0.3(3) . . . . ?
O5 C30 C25 C26 -179.0(2) . . . . ?
O5 C30 C29 C28 179.9(2) . . . . ?
O9 Mn3 O3 C12 -151.8(2) . . . . ?
O9 C54 C53 C52 178.5(2) . . . . ?
O8 Mn2 O5 C30 167.57(18) . . . . ?
O8 C48 C43 C37 4.1(3) . . . . ?
O8 C48 C43 C44 -172.9(2) . . . . ?
O8 C48 C47 C46 175.9(3) . . . . ?
O10 Mn1 O6 C36 140.58(19) . . . . ?
O10 C56 C57 C58 4.2(4) . . . . ?
O6 C36 C31 C19 -0.1(3) . . . . ?
O6 C36 C31 C32 177.3(2) . . . . ?
O6 C36 C35 C34 -179.3(3) . . . . ?
O11 C58 C57 C56 -0.8(4) . . . . ?
O3 Mn3 O9 C54 -159.99(18) . . . . ?
O3 C12 C7 C1 0.3(3) . . . . ?
O3 C12 C7 C8 -179.3(2) . . . . ?
O3 C12 C11 C10 178.5(2) . . . . ?
O2 C18 C17 C16 179.8(3) . . . . ?
N3 Mn3 O9 C54 -60.23(18) . . . . ?
N3 Mn3 O3 C12 121.38(19) . . . . ?
N3 C38 C39 C40 -2.0(4) . . . . ?
N3 C42 C41 C40 -1.9(4) . . . . ?
N2 Mn2 O5 C30 71.95(18) . . . . ?
N2 Mn2 O8 C48 -142.92(17) . . . . ?
N2 C20 C21 C22 3.0(4) . . . . ?
N2 C24 C23 C22 1.9(5) . . . . ?
N1 Mn1 O6 C36 -130.45(19) . . . . ?
N1 C2 C3 C4 2.1(4) . . . . ?
N1 C6 C5 C4 0.5(4) . . . . ?
C37 C38 C39 C40 -171.7(2) . . . . ?
C37 C49 C54 O9 8.4(3) . . . . ?
C37 C49 C54 C53 -171.4(2) . . . . ?
C37 C49 C50 C51 172.6(2) . . . . ?
C37 C43 C44 C45 177.8(2) . . . . ?
C38 N3 C42 C41 0.8(3) . . . . ?
C38 C37 C49 C54 69.3(2) . . . . ?
C38 C37 C49 C50 -103.7(2) . . . . ?
C38 C37 C43 C48 -178.53(18) . . . . ?
C38 C37 C43 C44 -1.7(3) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C1 C2 C3 C4 -172.8(2) . . . . ?
C1 C13 C14 C15 -173.1(2) . . . . ?
C1 C13 C18 O2 -6.2(3) . . . . ?
C1 C13 C18 C17 172.8(2) . . . . ?
C1 C7 C8 C9 -178.2(2) . . . . ?
C2 N1 C6 C5 0.8(4) . . . . ?
C2 C1 C13 C14 104.4(2) . . . . ?
C2 C1 C13 C18 -69.7(2) . . . . ?
C2 C1 C7 C12 162.82(19) . . . . ?
C2 C1 C7 C8 -17.7(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
C12 C11 C10 C9 0.4(4) . . . . ?
C30 C25 C26 C27 -1.3(3) . . . . ?
C30 C29 C28 C27 -0.7(4) . . . . ?
C48 C43 C44 C45 -5.4(4) . . . . ?
C48 C47 C46 C45 -0.8(5) . . . . ?
C13 C1 C2 N1 143.38(19) . . . . ?
C13 C1 C2 C3 -41.6(3) . . . . ?
C13 C1 C7 C12 -77.1(2) . . . . ?
C13 C1 C7 C8 102.4(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C13 C18 C17 C16 0.8(4) . . . . ?
C19 C25 C26 C27 -180.0(2) . . . . ?
C19 C20 C21 C22 176.6(3) . . . . ?
C19 C31 C32 C33 -179.3(3) . . . . ?
C49 C37 C38 N3 -98.6(2) . . . . ?
C49 C37 C38 C39 71.6(3) . . . . ?
C49 C37 C43 C48 62.6(3) . . . . ?
C49 C37 C43 C44 -120.6(2) . . . . ?
C49 C54 C53 C52 -1.7(3) . . . . ?
C49 C50 C51 C52 -1.2(4) . . . . ?
C54 C49 C50 C51 -0.3(3) . . . . ?
C25 C30 C29 C28 -0.2(4) . . . . ?
C25 C19 C20 N2 104.3(2) . . . . ?
C25 C19 C20 C21 -69.6(3) . . . . ?
C25 C19 C31 C36 -63.0(3) . . . . ?
C25 C19 C31 C32 119.7(3) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C20 N2 C24 C23 0.0(4) . . . . ?
C20 C19 C25 C30 -68.6(2) . . . . ?
C20 C19 C25 C26 110.0(2) . . . . ?
C20 C19 C31 C36 174.9(2) . . . . ?
C20 C19 C31 C32 -2.4(3) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C43 C37 C38 N3 135.83(19) . . . . ?
C43 C37 C38 C39 -53.9(3) . . . . ?
C43 C37 C49 C54 -164.81(19) . . . . ?
C43 C37 C49 C50 22.3(3) . . . . ?
C43 C48 C47 C46 -3.9(4) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C7 C1 C2 N1 -93.0(2) . . . . ?
C7 C1 C2 C3 82.0(3) . . . . ?
C7 C1 C13 C14 -16.7(3) . . . . ?
C7 C1 C13 C18 169.21(19) . . . . ?
C7 C12 C11 C10 0.0(4) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C36 C31 C32 C33 3.4(4) . . . . ?
C36 C35 C34 C33 0.9(5) . . . . ?
C14 C13 C18 O2 179.5(2) . . . . ?
C14 C13 C18 C17 -1.5(3) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C31 C19 C25 C30 164.46(19) . . . . ?
C31 C19 C25 C26 -16.9(3) . . . . ?
C31 C19 C20 N2 -128.7(2) . . . . ?
C31 C19 C20 C21 57.4(3) . . . . ?
C31 C36 C35 C34 2.3(4) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
C18 C17 C16 C15 0.5(5) . . . . ?
C11 C12 C7 C1 178.7(2) . . . . ?
C11 C12 C7 C8 -0.9(3) . . . . ?
C24 N2 C20 C19 -176.5(2) . . . . ?
C24 N2 C20 C21 -2.5(3) . . . . ?
C24 C23 C22 C21 -1.3(5) . . . . ?
C50 C49 C54 O9 -178.6(2) . . . . ?
C50 C49 C54 C53 1.7(3) . . . . ?
C42 N3 C38 C37 171.60(19) . . . . ?
C42 N3 C38 C39 1.3(3) . . . . ?
C42 C41 C40 C39 1.1(4) . . . . ?
C47 C48 C43 C37 -176.1(2) . . . . ?
C47 C48 C43 C44 6.9(3) . . . . ?
C47 C46 C45 C44 2.4(5) . . . . ?
C53 C52 C51 C50 1.2(4) . . . . ?
C29 C30 C25 C19 179.87(19) . . . . ?
C29 C30 C25 C26 1.2(3) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C51 C52 C53 C54 0.3(4) . . . . ?
C6 N1 C2 C1 173.0(2) . . . . ?
C6 N1 C2 C3 -2.1(3) . . . . ?
C35 C36 C31 C19 178.3(2) . . . . ?
C35 C36 C31 C32 -4.3(4) . . . . ?
C35 C34 C33 C32 -1.9(6) . . . . ?
C59 C58 C57 C56 179.3(2) . . . . ?
C55 C56 C57 C58 -176.4(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 -0.208 -0.398 1524.0 282.9 '4 ?'
