#------------------------------------------------------------------------------
#$Date: 2022-09-08 01:44:49 +0300 (Thu, 08 Sep 2022) $
#$Revision: 277720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245452.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_7245452
loop_
_publ_author_name
'Dworzak, Michael R.'
'Rowland, Casey A.'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 Controlling phase in low-nuclearity calixarene-capped porous coordination
 cages with ligand functionalization
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00861K
_journal_year                    2022
_chemical_formula_moiety         'C208 H164 Mn8 N4 O42 S8, 14[C3H7NO]'
_chemical_formula_sum            'C208 H164 Mn8 N4 O42 S8'
_chemical_formula_weight         4087.42
_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             2021-08-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.54
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.514
_cell_length_b                   22.114
_cell_length_c                   24.366
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      59.01
_cell_measurement_theta_min      2.82
_cell_volume                     11963.439
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            144863
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        59.332
_diffrn_reflns_theta_max         59.332
_diffrn_reflns_theta_min         1.990
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.494
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1556 before and 0.1004 after correction.
The Ratio of minimum to maximum transmission is 0.7342.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       plate
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.790
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         16571
_refine_ls_number_restraints     2241
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.1467
_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)+(0.0832P)²+383.1361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3197
_refine_ls_wR_factor_ref         0.3434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12232
_reflns_number_total             16571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00861k2.cif
_cod_data_source_block           eric525
_cod_original_cell_volume        11963.5
_cod_database_code               7245452
_shelx_shelxl_version_number     2017/1
_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   0.851
_shelx_estimated_absorpt_t_min   0.485
_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
2. Restrained distances
 C7-C3 \\sim C17-C13 \\sim C27-C23 \\sim C37-C33
 with sigma of 0.02
 C17-C18 \\sim C17-C19 \\sim C17-C20
 with sigma of 0.02
 C27-C28 \\sim C27-C29 \\sim C27-C30
 with sigma of 0.02
 C18-C19 \\sim C19-C20 \\sim C20-C18
 with sigma of 0.02
 C7-C8 \\sim C7-C9 \\sim C7-C10
 with sigma of 0.02
 C37-C38 \\sim C37-C39 \\sim C37-C40
 with sigma of 0.02
 C28-C29 \\sim C29-C30 \\sim C30-C28
 with sigma of 0.02
 C38-C39 \\sim C39-C40 \\sim C40-C38
 with sigma of 0.02
 C8-C9 \\sim C9-C10 \\sim C10-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.0005 and sigma
for terminal atoms of 0.001 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C12(H12), C14(H14), C22(H22), C24(H24), C32(H32), C34(H34),
 C43(H43), C46(H46), C52(H52), C49(H49), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C78(H78), C84(H84), C81(H81),
  C88(H88), C89(H89), C90(H90), C91(H91), C87(H87), C93(H93), C94(H94),
 C95(H95), C96(H96), C97(H97), C103(H103), C102(H102), C101(H101), C100(H100),
 C99(H99)
5.b Fitted hexagon refined as free rotating group:
 C6(C1,C2,C3,C4,C5), C16(C11,C12,C13,C14,C15), C26(C21,C22,C23,C24,C25),
 C35(C36,C31,C32,C33,C34), C42(C43,C44,C45,C46,C47), C53(C52,C51,C50,C49,C48),
 C55(C56,C57,C58,C59,C60), C61(C62,C63,C64,C65,C66), C67(C68,C69,C70,C71,C72),
 C74(C75,C76,C77,C78,C79), C85(C84,C83,C82,C81,C80), C88(C89,C90,C91,C92,C87),
 C93(C94,C95,C96,C97,C98), C103(C102,C101,C100,C99,C104)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1080 electrons were 
found in a volume of 3881Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
14[C3H7NO] per Asymmetric Unit 
which account for 1120 electrons 
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
Mn1 Mn 0.74788(9) 0.50305(9) 0.62233(8) 0.0239(4) Uani 1 1 d . . . . .
Mn2 Mn 0.67501(9) 0.50541(9) 0.71981(8) 0.0235(4) Uani 1 1 d . . . . .
Mn3 Mn 0.65028(8) 0.36736(8) 0.70422(8) 0.0226(4) Uani 1 1 d . . . . .
Mn4 Mn 0.72139(9) 0.36691(8) 0.60432(7) 0.0224(4) Uani 1 1 d . . . . .
S1 S 0.88619(14) 0.53702(14) 0.66238(13) 0.0292(4) Uani 1 1 d . U . . .
S2 S 0.75176(14) 0.53638(14) 0.83819(12) 0.0294(4) Uani 1 1 d . U . . .
S3 S 0.70939(14) 0.28810(14) 0.80740(12) 0.0291(4) Uani 1 1 d . U . . .
S4 S 0.84233(14) 0.28855(14) 0.63064(12) 0.0285(4) Uani 1 1 d . U . . .
O1 O 0.8301(4) 0.5517(4) 0.6243(3) 0.0292(4) Uani 1 1 d . U . . .
O2 O 0.9382(4) 0.5717(4) 0.6565(3) 0.0297(6) Uani 1 1 d . U . . .
O3 O 0.7682(4) 0.5188(4) 0.7128(3) 0.0286(4) Uani 1 1 d . U . . .
O4 O 0.6976(4) 0.5504(4) 0.7980(3) 0.0293(4) Uani 1 1 d . U . . .
O5 O 0.7617(4) 0.5716(4) 0.8873(3) 0.0300(6) Uani 1 1 d . U . . .
O6 O 0.7050(4) 0.4234(4) 0.7688(3) 0.0286(4) Uani 1 1 d . U . . .
O7 O 0.6542(4) 0.2984(4) 0.7669(3) 0.0289(4) Uani 1 1 d . U . . .
O8 O 0.7068(4) 0.2400(4) 0.8458(3) 0.0297(6) Uani 1 1 d . U . . .
O9 O 0.7319(4) 0.3252(4) 0.6870(3) 0.0281(4) Uani 1 1 d . U . . .
O10 O 0.7870(4) 0.3000(4) 0.5906(3) 0.0282(4) Uani 1 1 d . U . . .
O11 O 0.8800(4) 0.2407(4) 0.6165(3) 0.0288(6) Uani 1 1 d . U . . .
O12 O 0.8033(4) 0.4217(4) 0.6356(3) 0.0282(4) Uani 1 1 d . U . . .
O13 O 0.6759(4) 0.4406(4) 0.6464(3) 0.0251(6) Uani 1 1 d . . . . .
O14 O 0.5821(4) 0.4996(4) 0.7254(3) 0.0325(5) Uani 1 1 d . U . . .
O15 O 0.5687(4) 0.3999(4) 0.7242(3) 0.0324(5) Uani 1 1 d . U . . .
O16 O 0.2881(4) 0.5998(4) 0.4777(3) 0.0346(6) Uani 1 1 d . U . . .
O17 O 0.2588(4) 0.5051(4) 0.4647(3) 0.0348(6) Uani 1 1 d . U . . .
O18 O 0.6556(4) 0.5930(4) 0.6852(4) 0.0350(5) Uani 1 1 d . U . . .
O19 O 0.6904(4) 0.5779(4) 0.6077(4) 0.0351(6) Uani 1 1 d . U . . .
O20 O 0.3547(4) 0.6864(4) 0.4235(4) 0.0341(6) Uani 1 1 d . U . . .
O21 O 0.4044(4) 0.6902(4) 0.3520(4) 0.0340(6) Uani 1 1 d . U . . .
N1 N 0.3012(5) 0.4791(5) 0.7201(4) 0.0343(5) Uani 1 1 d . U . . .
N2 N 0.5828(5) 0.8310(5) 0.5384(4) 0.0356(5) Uani 1 1 d . U . . .
C6 C 0.8191(3) 0.5362(4) 0.7499(3) 0.0291(4) Uani 1 1 d G U . . .
C1 C 0.8731(3) 0.5446(4) 0.7303(2) 0.0294(4) Uani 1 1 d G U . . .
C2 C 0.9245(3) 0.5616(4) 0.7668(3) 0.0299(4) Uani 1 1 d G U . . .
H2 H 0.961434 0.567310 0.753452 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9220(3) 0.5701(4) 0.8229(3) 0.0304(4) Uani 1 1 d DG U . . .
C4 C 0.8680(3) 0.5617(4) 0.8425(2) 0.0300(4) Uani 1 1 d G U . . .
H4 H 0.866304 0.567560 0.880845 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8166(3) 0.5448(4) 0.8060(3) 0.0295(4) Uani 1 1 d G U . . .
C7 C 0.9780(5) 0.5948(5) 0.8641(4) 0.0313(5) Uani 1 1 d D U . . .
C8 C 0.9757(6) 0.6634(5) 0.8665(5) 0.0322(7) Uani 1 1 d D U . . .
H8A H 0.970410 0.679870 0.828608 0.048 Uiso 1 1 calc R U . . .
H8B H 1.013433 0.678741 0.887883 0.048 Uiso 1 1 calc R U . . .
H8C H 0.941881 0.675975 0.884449 0.048 Uiso 1 1 calc R U . . .
C9 C 0.9802(6) 0.5702(5) 0.9218(4) 0.0322(7) Uani 1 1 d D U . . .
H9A H 1.012320 0.590443 0.947282 0.048 Uiso 1 1 calc R U . . .
H9B H 0.988278 0.526607 0.921755 0.048 Uiso 1 1 calc R U . . .
H9C H 0.941486 0.577310 0.934037 0.048 Uiso 1 1 calc R U . . .
C10 C 1.0368(5) 0.5786(5) 0.8449(5) 0.0322(7) Uani 1 1 d D U . . .
H10A H 1.034533 0.589849 0.805740 0.048 Uiso 1 1 calc R U . . .
H10B H 1.043771 0.535033 0.849199 0.048 Uiso 1 1 calc R U . . .
H10C H 1.069954 0.600584 0.867530 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7272(4) 0.4125(3) 0.8241(2) 0.0291(4) Uani 1 1 d G U . . .
C11 C 0.7475(4) 0.4611(3) 0.8584(3) 0.0295(4) Uani 1 1 d G U . . .
C12 C 0.7697(4) 0.4514(3) 0.9144(3) 0.0301(4) Uani 1 1 d G U . . .
H12 H 0.783590 0.484527 0.937851 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7714(4) 0.3932(3) 0.9362(2) 0.0306(4) Uani 1 1 d DG U . . .
C14 C 0.7511(4) 0.3446(3) 0.9019(3) 0.0300(4) Uani 1 1 d G U . . .
H14 H 0.752292 0.304862 0.916739 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7290(4) 0.3543(3) 0.8459(3) 0.0294(4) Uani 1 1 d G U . . .
C17 C 0.7968(5) 0.3794(5) 0.9991(4) 0.0315(5) Uani 1 1 d D U . . .
C18 C 0.8158(5) 0.4377(5) 1.0310(5) 0.0323(7) Uani 1 1 d D U . . .
H18A H 0.824553 0.429113 1.070999 0.049 Uiso 1 1 calc R U . . .
H18B H 0.783084 0.467400 1.023679 0.049 Uiso 1 1 calc R U . . .
H18C H 0.851887 0.454102 1.018804 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8511(5) 0.3370(5) 1.0037(5) 0.0322(7) Uani 1 1 d D U . . .
H19A H 0.883206 0.356594 0.987513 0.048 Uiso 1 1 calc R U . . .
H19B H 0.839141 0.299403 0.983473 0.048 Uiso 1 1 calc R U . . .
H19C H 0.865734 0.327718 1.042918 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7474(5) 0.3485(5) 1.0258(5) 0.0324(7) Uani 1 1 d D U . . .
H20A H 0.735854 0.310290 1.006469 0.049 Uiso 1 1 calc R U . . .
H20B H 0.712161 0.375057 1.022648 0.049 Uiso 1 1 calc R U . . .
H20C H 0.762638 0.340347 1.065104 0.049 Uiso 1 1 calc R U . . .
C26 C 0.7748(3) 0.2887(4) 0.7180(3) 0.0287(4) Uani 1 1 d G U . . .
C21 C 0.7701(3) 0.2733(4) 0.7724(3) 0.0292(4) Uani 1 1 d G U . . .
C22 C 0.8159(3) 0.2409(4) 0.8048(2) 0.0298(4) Uani 1 1 d G U . . .
H22 H 0.812661 0.230419 0.841966 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8666(3) 0.2239(4) 0.7828(3) 0.0303(4) Uani 1 1 d DG U . . .
C24 C 0.8713(3) 0.2393(4) 0.7284(3) 0.0297(4) Uani 1 1 d G U . . .
H24 H 0.905949 0.227637 0.713301 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8255(3) 0.2717(4) 0.6960(2) 0.0289(4) Uani 1 1 d G U . . .
C27 C 0.9191(5) 0.1886(5) 0.8203(4) 0.0313(5) Uani 1 1 d D U . . .
C28 C 0.9248(6) 0.2095(6) 0.8806(4) 0.0325(7) Uani 1 1 d D U . . .
H28A H 0.931789 0.253290 0.882493 0.049 Uiso 1 1 calc R U . . .
H28B H 0.958789 0.188733 0.903230 0.049 Uiso 1 1 calc R U . . .
H28C H 0.887646 0.200054 0.894741 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9064(6) 0.1217(5) 0.8182(5) 0.0325(7) Uani 1 1 d D U . . .
H29A H 0.870204 0.113524 0.834453 0.049 Uiso 1 1 calc R U . . .
H29B H 0.940715 0.100011 0.839303 0.049 Uiso 1 1 calc R U . . .
H29C H 0.899940 0.108017 0.779388 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9795(5) 0.1996(5) 0.8026(5) 0.0320(7) Uani 1 1 d D U . . .
H30A H 0.992778 0.240949 0.812392 0.048 Uiso 1 1 calc R U . . .
H30B H 0.975668 0.194049 0.762245 0.048 Uiso 1 1 calc R U . . .
H30C H 1.009071 0.170846 0.821617 0.048 Uiso 1 1 calc R U . . .
C35 C 0.9041(3) 0.4603(3) 0.6539(3) 0.0291(4) Uani 1 1 d G U . . .
C36 C 0.8643(2) 0.4121(3) 0.6426(3) 0.0286(4) Uani 1 1 d G U . . .
C31 C 0.8863(3) 0.3536(3) 0.6403(3) 0.0288(4) Uani 1 1 d G U . . .
C32 C 0.9480(3) 0.3433(3) 0.6495(3) 0.0293(4) Uani 1 1 d G U . . .
H32 H 0.963047 0.303250 0.647954 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9878(2) 0.3914(3) 0.6608(3) 0.0298(4) Uani 1 1 d DG U . . .
C34 C 0.9658(3) 0.4500(3) 0.6630(3) 0.0295(4) Uani 1 1 d G U . . .
H34 H 0.993001 0.482919 0.670805 0.035 Uiso 1 1 calc R U . . .
C37 C 1.0570(5) 0.3772(5) 0.6707(4) 0.0304(5) Uani 1 1 d D U . . .
C38 C 1.0951(6) 0.4338(5) 0.6893(5) 0.0310(7) Uani 1 1 d D U . . .
H38A H 1.087338 0.464837 0.660262 0.046 Uiso 1 1 calc R U . . .
H38B H 1.137887 0.423041 0.695450 0.046 Uiso 1 1 calc R U . . .
H38C H 1.084196 0.449474 0.723897 0.046 Uiso 1 1 calc R U . . .
C39 C 1.0734(6) 0.3297(5) 0.7167(4) 0.0310(7) Uani 1 1 d D U . . .
H39A H 1.068538 0.347144 0.752656 0.047 Uiso 1 1 calc R U . . .
H39B H 1.115300 0.316993 0.717994 0.047 Uiso 1 1 calc R U . . .
H39C H 1.046777 0.294585 0.708763 0.047 Uiso 1 1 calc R U . . .
C40 C 1.0755(6) 0.3526(5) 0.6179(4) 0.0311(7) Uani 1 1 d D U . . .
H40A H 1.072805 0.384899 0.589996 0.047 Uiso 1 1 calc R U . . .
H40B H 1.048547 0.319423 0.603422 0.047 Uiso 1 1 calc R U . . .
H40C H 1.116985 0.337732 0.626099 0.047 Uiso 1 1 calc R U . . .
C41 C 0.5510(6) 0.4530(6) 0.7277(5) 0.0325(5) Uani 1 1 d . U . . .
C42 C 0.3874(3) 0.4879(4) 0.6842(3) 0.0338(5) Uani 1 1 d G U . . .
C43 C 0.4492(3) 0.4845(4) 0.6853(3) 0.0334(5) Uani 1 1 d G U . . .
H43 H 0.466066 0.497728 0.654079 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4864(2) 0.4616(4) 0.7319(3) 0.0331(5) Uani 1 1 d G U . . .
C45 C 0.4618(3) 0.4422(4) 0.7775(3) 0.0336(5) Uani 1 1 d G U . . .
C46 C 0.3999(3) 0.4456(4) 0.7765(3) 0.0337(5) Uani 1 1 d G U . . .
H46 H 0.383103 0.432383 0.807681 0.040 Uiso 1 1 calc R U . . .
C47 C 0.3628(2) 0.4685(4) 0.7299(3) 0.0339(5) Uani 1 1 d G U . . .
C53 C 0.3380(3) 0.5065(4) 0.6427(3) 0.0341(5) Uani 1 1 d G U . . .
C52 C 0.3337(3) 0.5250(4) 0.5877(3) 0.0344(5) Uani 1 1 d G U . . .
H52 H 0.368773 0.526917 0.570841 0.041 Uiso 1 1 calc R U . . .
C51 C 0.2780(3) 0.5407(4) 0.5573(2) 0.0347(5) Uani 1 1 d G U . . .
C50 C 0.2266(3) 0.5379(4) 0.5820(3) 0.0352(5) Uani 1 1 d G U . . .
C49 C 0.2309(3) 0.5194(4) 0.6370(3) 0.0348(5) Uani 1 1 d G U . . .
H49 H 0.195843 0.517530 0.653849 0.042 Uiso 1 1 calc R U . . .
C48 C 0.2866(3) 0.5037(4) 0.6674(2) 0.0344(5) Uani 1 1 d G U . . .
C54 C 0.2743(6) 0.5498(6) 0.4951(5) 0.0347(6) Uani 1 1 d . U . . .
C55 C 0.5534(4) 0.4466(3) 0.8511(3) 0.0343(6) Uani 1 1 d G U . . .
H55 H 0.561287 0.485743 0.837851 0.041 Uiso 1 1 calc R U . . .
C56 C 0.5931(3) 0.4207(3) 0.8945(3) 0.0345(6) Uani 1 1 d G U . . .
H56 H 0.628156 0.442108 0.910876 0.041 Uiso 1 1 calc R U . . .
C57 C 0.5815(3) 0.3635(4) 0.9138(3) 0.0346(6) Uani 1 1 d G U . . .
H57 H 0.608635 0.345796 0.943461 0.041 Uiso 1 1 calc R U . . .
C58 C 0.5302(4) 0.3322(3) 0.8898(3) 0.0344(6) Uani 1 1 d G U . . .
H58 H 0.522244 0.293118 0.903022 0.041 Uiso 1 1 calc R U . . .
C59 C 0.4904(3) 0.3581(4) 0.8464(3) 0.0343(6) Uani 1 1 d G U . . .
H59 H 0.455374 0.336752 0.829996 0.041 Uiso 1 1 calc R U . . .
C60 C 0.5020(3) 0.4153(4) 0.8271(3) 0.0341(5) Uani 1 1 d G U . . .
C61 C 0.2563(3) 0.4068(3) 0.7750(3) 0.0350(6) Uani 1 1 d G U . . .
H61 H 0.280689 0.376245 0.762818 0.042 Uiso 1 1 calc R U . . .
C62 C 0.2160(4) 0.3922(3) 0.8104(3) 0.0352(6) Uani 1 1 d G U . . .
H62 H 0.212781 0.351620 0.822376 0.042 Uiso 1 1 calc R U . . .
C63 C 0.1803(3) 0.4370(4) 0.8283(3) 0.0352(6) Uani 1 1 d G U . . .
H63 H 0.152681 0.426974 0.852497 0.042 Uiso 1 1 calc R U . . .
C64 C 0.1849(3) 0.4964(3) 0.8108(3) 0.0351(6) Uani 1 1 d G U . . .
H64 H 0.160490 0.526954 0.823061 0.042 Uiso 1 1 calc R U . . .
C65 C 0.2252(4) 0.5110(3) 0.7755(3) 0.0349(6) Uani 1 1 d G U . . .
H65 H 0.228397 0.551581 0.763503 0.042 Uiso 1 1 calc R U . . .
C66 C 0.2609(3) 0.4662(4) 0.7576(3) 0.0347(5) Uani 1 1 d G U . . .
C67 C 0.1138(3) 0.5292(3) 0.5557(3) 0.0366(6) Uani 1 1 d G U . . .
H67 H 0.116174 0.491679 0.574998 0.044 Uiso 1 1 calc R U . . .
C68 C 0.0581(3) 0.5518(4) 0.5311(4) 0.0370(6) Uani 1 1 d G U . . .
H68 H 0.022428 0.529713 0.533538 0.044 Uiso 1 1 calc R U . . .
C69 C 0.0546(3) 0.6066(4) 0.5028(3) 0.0371(6) Uani 1 1 d G U . . .
H69 H 0.016576 0.622029 0.486012 0.045 Uiso 1 1 calc R U . . .
C70 C 0.1068(3) 0.6388(3) 0.4992(3) 0.0370(6) Uani 1 1 d G U . . .
H70 H 0.104469 0.676314 0.479947 0.044 Uiso 1 1 calc R U . . .
C71 C 0.1625(3) 0.6162(4) 0.5239(4) 0.0366(6) Uani 1 1 d G U . . .
H71 H 0.198215 0.638282 0.521406 0.044 Uiso 1 1 calc R U . . .
C72 C 0.1660(3) 0.5614(4) 0.5521(3) 0.0362(6) Uani 1 1 d G U . . .
C73 C 0.6648(6) 0.6107(6) 0.6400(6) 0.0352(5) Uani 1 1 d . U . . .
C74 C 0.5787(3) 0.7297(3) 0.5500(3) 0.0354(5) Uani 1 1 d G U . . .
C75 C 0.5976(4) 0.6741(3) 0.5733(3) 0.0355(5) Uani 1 1 d G U . . .
H75 H 0.578695 0.637977 0.558260 0.043 Uiso 1 1 calc R U . . .
C76 C 0.6441(4) 0.6714(3) 0.6185(3) 0.0357(5) Uani 1 1 d G U . . .
C77 C 0.6718(3) 0.7243(3) 0.6405(3) 0.0366(5) Uani 1 1 d G U . . .
C78 C 0.6529(4) 0.7799(3) 0.6173(3) 0.0362(5) Uani 1 1 d G U . . .
H78 H 0.671783 0.816070 0.632276 0.043 Uiso 1 1 calc R U . . .
C79 C 0.6064(4) 0.7826(3) 0.5720(3) 0.0357(5) Uani 1 1 d G U . . .
C85 C 0.5311(3) 0.7472(3) 0.5074(3) 0.0350(5) Uani 1 1 d G U . . .
C84 C 0.4860(4) 0.7143(2) 0.4745(3) 0.0347(5) Uani 1 1 d G U . . .
H84 H 0.482375 0.672054 0.480463 0.042 Uiso 1 1 calc R U . . .
C83 C 0.4463(3) 0.7431(3) 0.4329(3) 0.0344(5) Uani 1 1 d G U . . .
C82 C 0.4516(3) 0.8048(3) 0.4243(3) 0.0344(5) Uani 1 1 d G U . . .
C81 C 0.4966(4) 0.8377(2) 0.4571(3) 0.0347(5) Uani 1 1 d G U . . .
H81 H 0.500268 0.879950 0.451197 0.042 Uiso 1 1 calc R U . . .
C80 C 0.5364(3) 0.8089(3) 0.4987(3) 0.0351(5) Uani 1 1 d G U . . .
C86 C 0.3978(6) 0.7043(6) 0.3999(5) 0.0341(6) Uani 1 1 d . U . . .
C88 C 0.8155(3) 0.6947(4) 0.7402(3) 0.0389(6) Uani 1 1 d G U . . .
H88 H 0.854210 0.678051 0.739195 0.047 Uiso 1 1 calc R U . . .
C89 C 0.8010(3) 0.7156(4) 0.7901(3) 0.0391(6) Uani 1 1 d G U . . .
H89 H 0.829847 0.713234 0.823270 0.047 Uiso 1 1 calc R U . . .
C90 C 0.7444(4) 0.7399(4) 0.7916(3) 0.0390(6) Uani 1 1 d G U . . .
H90 H 0.734491 0.754217 0.825688 0.047 Uiso 1 1 calc R U . . .
C91 C 0.7022(3) 0.7434(4) 0.7430(3) 0.0386(6) Uani 1 1 d G U . . .
H91 H 0.663499 0.760017 0.744031 0.046 Uiso 1 1 calc R U . . .
C92 C 0.7167(3) 0.7225(4) 0.6931(3) 0.0380(6) Uani 1 1 d G U . . .
C87 C 0.7733(4) 0.6981(4) 0.6917(3) 0.0385(6) Uani 1 1 d G U . . .
H87 H 0.783217 0.683851 0.657536 0.046 Uiso 1 1 calc R U . . .
C93 C 0.6591(3) 0.9095(3) 0.5604(4) 0.0365(6) Uani 1 1 d G U . . .
H93 H 0.689526 0.880009 0.559111 0.044 Uiso 1 1 calc R U . . .
C94 C 0.6750(3) 0.9691(3) 0.5738(4) 0.0366(6) Uani 1 1 d G U . . .
H94 H 0.716277 0.980312 0.581689 0.044 Uiso 1 1 calc R U . . .
C95 C 0.6305(4) 1.0123(3) 0.5756(4) 0.0367(6) Uani 1 1 d G U . . .
H95 H 0.641376 1.053003 0.584788 0.044 Uiso 1 1 calc R U . . .
C96 C 0.5701(3) 0.9959(3) 0.5641(4) 0.0365(6) Uani 1 1 d G U . . .
H96 H 0.539724 1.025391 0.565309 0.044 Uiso 1 1 calc R U . . .
C97 C 0.5542(3) 0.9363(3) 0.5506(4) 0.0364(6) Uani 1 1 d G U . . .
H97 H 0.512971 0.925088 0.542732 0.044 Uiso 1 1 calc R U . . .
C98 C 0.5987(4) 0.8931(3) 0.5488(4) 0.0362(6) Uani 1 1 d G U . . .
C103 C 0.3519(3) 0.8246(4) 0.3630(3) 0.0344(6) Uani 1 1 d G U . . .
H103 H 0.332550 0.801178 0.387497 0.041 Uiso 1 1 calc R U . . .
C102 C 0.3186(3) 0.8483(4) 0.3146(3) 0.0344(6) Uani 1 1 d G U . . .
H102 H 0.276525 0.841129 0.306103 0.041 Uiso 1 1 calc R U . . .
C101 C 0.3470(3) 0.8826(4) 0.2787(3) 0.0345(7) Uani 1 1 d G U . . .
H101 H 0.324255 0.898815 0.245663 0.041 Uiso 1 1 calc R U . . .
C100 C 0.4086(3) 0.8931(4) 0.2912(3) 0.0345(6) Uani 1 1 d G U . . .
H100 H 0.428010 0.916551 0.266617 0.041 Uiso 1 1 calc R U . . .
C99 C 0.4419(3) 0.8694(4) 0.3395(3) 0.0344(6) Uani 1 1 d G U . . .
H99 H 0.484036 0.876599 0.348011 0.041 Uiso 1 1 calc R U . . .
C104 C 0.4136(3) 0.8351(4) 0.3754(3) 0.0344(6) Uani 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0980
0.00 2.00 -1.00 0.0960
0.00 -2.00 1.00 0.0570
0.00 -3.00 -2.00 0.0790
0.00 1.00 1.00 0.0700
0.00 -2.00 -3.00 0.0690
0.00 2.00 3.00 0.0620
-3.00 0.00 1.00 0.0220
3.00 0.00 -1.00 0.0160
-1.00 0.00 0.00 0.0010
1.00 0.00 0.00 0.0240
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
O1 Mn1 O3 82.1(3) . . ?
O1 Mn1 O12 86.6(3) . . ?
O1 Mn1 O13 162.0(3) . . ?
O3 Mn1 O13 82.9(3) . . ?
O12 Mn1 O3 87.9(3) . . ?
O12 Mn1 O13 82.8(3) . . ?
O17 Mn1 O1 89.0(3) 3_666 . ?
O17 Mn1 O3 171.1(3) 3_666 . ?
O17 Mn1 O12 91.2(3) 3_666 . ?
O17 Mn1 O13 105.8(3) 3_666 . ?
O19 Mn1 O1 96.6(3) . . ?
O19 Mn1 O3 93.8(3) . . ?
O19 Mn1 O12 176.6(3) . . ?
O19 Mn1 O13 94.4(3) . . ?
O19 Mn1 O17 87.6(3) . 3_666 ?
O3 Mn2 O6 86.6(3) . . ?
O3 Mn2 O13 83.7(3) . . ?
O4 Mn2 O3 85.1(3) . . ?
O4 Mn2 O6 83.9(3) . . ?
O4 Mn2 O13 162.8(3) . . ?
O6 Mn2 O13 82.4(3) . . ?
O14 Mn2 O3 175.5(3) . . ?
O14 Mn2 O4 93.6(3) . . ?
O14 Mn2 O6 97.5(3) . . ?
O14 Mn2 O13 98.5(3) . . ?
O14 Mn2 O18 86.6(3) . . ?
O18 Mn2 O3 89.0(3) . . ?
O18 Mn2 O4 86.1(3) . . ?
O18 Mn2 O6 169.5(3) . . ?
O18 Mn2 O13 106.7(3) . . ?
O6 Mn3 O13 82.7(3) . . ?
O7 Mn3 O6 86.6(3) . . ?
O7 Mn3 O9 84.0(3) . . ?
O7 Mn3 O13 163.2(3) . . ?
O9 Mn3 O6 89.4(3) . . ?
O9 Mn3 O13 82.9(3) . . ?
O15 Mn3 O6 92.8(3) . . ?
O15 Mn3 O7 90.8(3) . . ?
O15 Mn3 O9 174.2(3) . . ?
O15 Mn3 O13 102.7(3) . . ?
O15 Mn3 O21 85.3(3) . 3_666 ?
O21 Mn3 O6 175.2(3) 3_666 . ?
O21 Mn3 O7 89.1(3) 3_666 . ?
O21 Mn3 O9 92.2(3) 3_666 . ?
O21 Mn3 O13 101.9(3) 3_666 . ?
O9 Mn4 O12 87.6(3) . . ?
O9 Mn4 O13 82.8(3) . . ?
O10 Mn4 O9 83.2(3) . . ?
O10 Mn4 O12 82.9(3) . . ?
O10 Mn4 O13 159.9(3) . . ?
O12 Mn4 O13 82.2(3) . . ?
O16 Mn4 O9 175.5(3) 3_666 . ?
O16 Mn4 O10 93.3(3) 3_666 . ?
O16 Mn4 O12 94.7(3) 3_666 . ?
O16 Mn4 O13 101.3(3) 3_666 . ?
O20 Mn4 O9 91.1(3) 3_666 . ?
O20 Mn4 O10 96.2(3) 3_666 . ?
O20 Mn4 O12 178.5(3) 3_666 . ?
O20 Mn4 O13 98.3(3) 3_666 . ?
O20 Mn4 O16 86.6(3) 3_666 3_666 ?
O1 S1 C1 108.4(4) . . ?
O1 S1 C35 109.1(4) . . ?
O2 S1 O1 116.7(5) . . ?
O2 S1 C1 108.5(4) . . ?
O2 S1 C35 107.3(5) . . ?
C1 S1 C35 106.4(4) . . ?
O4 S2 C5 109.6(4) . . ?
O4 S2 C11 108.2(5) . . ?
O5 S2 O4 116.6(5) . . ?
O5 S2 C5 106.8(5) . . ?
O5 S2 C11 107.2(4) . . ?
C11 S2 C5 108.1(4) . . ?
O7 S3 C15 109.8(4) . . ?
O7 S3 C21 109.9(4) . . ?
O8 S3 O7 115.8(5) . . ?
O8 S3 C15 107.8(4) . . ?
O8 S3 C21 107.5(5) . . ?
C15 S3 C21 105.5(4) . . ?
O10 S4 C25 110.8(4) . . ?
O10 S4 C31 110.3(4) . . ?
O11 S4 O10 115.9(5) . . ?
O11 S4 C25 106.9(4) . . ?
O11 S4 C31 107.3(4) . . ?
C25 S4 C31 105.0(4) . . ?
S1 O1 Mn1 123.5(5) . . ?
Mn2 O3 Mn1 90.8(3) . . ?
C6 O3 Mn1 134.9(6) . . ?
C6 O3 Mn2 134.0(6) . . ?
S2 O4 Mn2 123.2(5) . . ?
Mn3 O6 Mn2 89.5(3) . . ?
C16 O6 Mn2 134.3(6) . . ?
C16 O6 Mn3 131.8(6) . . ?
S3 O7 Mn3 121.1(5) . . ?
Mn3 O9 Mn4 91.8(3) . . ?
C26 O9 Mn3 133.3(6) . . ?
C26 O9 Mn4 134.9(6) . . ?
S4 O10 Mn4 122.9(5) . . ?
Mn1 O12 Mn4 88.7(3) . . ?
C36 O12 Mn1 132.9(6) . . ?
C36 O12 Mn4 135.4(6) . . ?
Mn1 O13 Mn2 85.4(3) . . ?
Mn1 O13 Mn3 148.4(4) . . ?
Mn3 O13 Mn2 85.8(3) . . ?
Mn4 O13 Mn1 85.7(3) . . ?
Mn4 O13 Mn2 150.1(4) . . ?
Mn4 O13 Mn3 87.0(3) . . ?
C41 O14 Mn2 128.1(8) . . ?
C41 O15 Mn3 129.7(8) . . ?
C54 O16 Mn4 130.0(8) . 3_666 ?
C54 O17 Mn1 129.1(9) . 3_666 ?
C73 O18 Mn2 126.6(9) . . ?
C73 O19 Mn1 132.3(8) . . ?
C86 O20 Mn4 132.4(8) . 3_666 ?
C86 O21 Mn3 127.8(9) . 3_666 ?
C47 N1 C66 125.7(9) . . ?
C48 N1 C47 107.6(8) . . ?
C48 N1 C66 126.8(9) . . ?
C79 N2 C98 124.8(9) . . ?
C80 N2 C79 107.9(8) . . ?
C80 N2 C98 126.7(9) . . ?
C1 C6 O3 119.1(6) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 O3 120.9(6) . . ?
C6 C1 S1 127.6(4) . . ?
C2 C1 S1 112.4(4) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C7 121.0(6) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C7 118.8(6) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 S2 126.1(4) . . ?
C4 C5 S2 113.9(4) . . ?
C4 C5 C6 120.0 . . ?
C8 C7 C3 110.1(9) . . ?
C9 C7 C3 111.7(9) . . ?
C9 C7 C8 108.8(8) . . ?
C9 C7 C10 107.9(8) . . ?
C10 C7 C3 111.7(8) . . ?
C10 C7 C8 106.5(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C16 C11 118.9(6) . . ?
O6 C16 C15 121.1(6) . . ?
C11 C16 C15 120.0 . . ?
C16 C11 S2 126.6(4) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 S2 113.4(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C17 122.2(6) . . ?
C14 C13 C17 117.8(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 S3 125.5(4) . . ?
C14 C15 S3 114.4(4) . . ?
C14 C15 C16 120.0 . . ?
C18 C17 C13 110.9(8) . . ?
C18 C17 C19 109.1(8) . . ?
C18 C17 C20 108.8(8) . . ?
C19 C17 C13 110.2(8) . . ?
C19 C17 C20 108.8(8) . . ?
C20 C17 C13 109.1(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C26 C21 120.3(6) . . ?
O9 C26 C25 119.5(6) . . ?
C21 C26 C25 120.0 . . ?
C26 C21 S3 127.4(4) . . ?
C22 C21 S3 112.6(4) . . ?
C22 C21 C26 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C27 119.6(6) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C27 120.3(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 S4 127.8(4) . . ?
C24 C25 S4 112.1(4) . . ?
C24 C25 C26 120.0 . . ?
C28 C27 C23 110.1(8) . . ?
C29 C27 C23 110.2(9) . . ?
C29 C27 C28 108.5(8) . . ?
C29 C27 C30 108.8(8) . . ?
C30 C27 C23 112.2(8) . . ?
C30 C27 C28 106.8(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C35 S1 127.5(4) . . ?
C36 C35 C34 120.0 . . ?
C34 C35 S1 112.4(4) . . ?
O12 C36 C35 120.4(6) . . ?
O12 C36 C31 119.6(6) . . ?
C31 C36 C35 120.0 . . ?
C36 C31 S4 125.2(4) . . ?
C36 C31 C32 120.0 . . ?
C32 C31 S4 114.6(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C37 117.9(6) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C37 122.1(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C38 C37 C33 111.9(8) . . ?
C39 C37 C33 111.2(8) . . ?
C39 C37 C38 106.7(8) . . ?
C40 C37 C33 110.3(8) . . ?
C40 C37 C38 108.8(8) . . ?
C40 C37 C39 107.9(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O14 C41 C44 117.3(11) . . ?
O15 C41 O14 125.7(12) . . ?
O15 C41 C44 116.9(11) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C53 133.3(6) . . ?
C47 C42 C53 106.7(6) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C41 116.9(7) . . ?
C43 C44 C45 120.0 . . ?
C45 C44 C41 122.7(7) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C60 119.7(6) . . ?
C46 C45 C60 120.3(6) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
N1 C47 C42 109.3(6) . . ?
N1 C47 C46 130.6(6) . . ?
C46 C47 C42 120.0 . . ?
C52 C53 C42 133.4(6) . . ?
C52 C53 C48 120.0 . . ?
C48 C53 C42 106.6(6) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 C54 117.4(7) . . ?
C50 C51 C54 121.7(7) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 C72 121.4(6) . . ?
C49 C50 C72 118.3(6) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
N1 C48 C53 109.4(6) . . ?
N1 C48 C49 130.3(6) . . ?
C49 C48 C53 120.0 . . ?
O16 C54 O17 124.2(12) . . ?
O16 C54 C51 118.9(11) . . ?
O17 C54 C51 116.9(11) . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C60 120.0 . . ?
C60 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C45 119.3(6) . . ?
C59 C60 C45 120.6(6) . . ?
C59 C60 C55 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C66 120.0 . . ?
C66 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 N1 118.4(7) . . ?
C65 C66 N1 121.5(7) . . ?
C65 C66 C61 120.0 . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C72 120.0 . . ?
C72 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C50 119.6(6) . . ?
C71 C72 C50 120.3(6) . . ?
C71 C72 C67 120.0 . . ?
O18 C73 O19 122.5(12) . . ?
O18 C73 C76 121.2(12) . . ?
O19 C73 C76 116.3(11) . . ?
C75 C74 C79 120.0 . . ?
C75 C74 C85 133.1(6) . . ?
C79 C74 C85 106.8(6) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C73 117.9(7) . . ?
C77 C76 C73 122.0(7) . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C92 120.2(6) . . ?
C78 C77 C76 120.0 . . ?
C78 C77 C92 119.4(6) . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C74 C79 N2 108.4(7) . . ?
C78 C79 N2 131.3(7) . . ?
C78 C79 C74 120.0 . . ?
C84 C85 C74 132.1(6) . . ?
C84 C85 C80 120.0 . . ?
C80 C85 C74 107.8(6) . . ?
C85 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 C86 116.7(7) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 C86 123.3(7) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 C104 120.4(6) . . ?
C81 C82 C104 119.2(6) . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
N2 C80 C85 108.2(6) . . ?
N2 C80 C81 131.7(6) . . ?
C81 C80 C85 120.0 . . ?
O20 C86 C83 118.4(11) . . ?
O21 C86 O20 124.5(12) . . ?
O21 C86 C83 117.0(11) . . ?
C89 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C77 121.2(6) . . ?
C87 C92 C77 118.8(6) . . ?
C87 C92 C91 120.0 . . ?
C88 C87 H87 120.0 . . ?
C92 C87 C88 120.0 . . ?
C92 C87 H87 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C98 120.0 . . ?
C98 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C93 C98 N2 119.6(7) . . ?
C97 C98 N2 120.3(7) . . ?
C97 C98 C93 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C100 C99 C104 120.0 . . ?
C104 C99 H99 120.0 . . ?
C103 C104 C82 121.0(6) . . ?
C99 C104 C82 118.7(6) . . ?
C99 C104 C103 120.0 . . ?
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 O1 2.134(8) . ?
Mn1 O3 2.205(8) . ?
Mn1 O12 2.183(8) . ?
Mn1 O13 2.279(8) . ?
Mn1 O17 2.108(9) 3_666 ?
Mn1 O19 2.094(9) . ?
Mn2 O3 2.154(8) . ?
Mn2 O4 2.134(8) . ?
Mn2 O6 2.213(8) . ?
Mn2 O13 2.295(8) . ?
Mn2 O14 2.123(9) . ?
Mn2 O18 2.129(8) . ?
Mn3 O6 2.210(8) . ?
Mn3 O7 2.150(8) . ?
Mn3 O9 2.162(8) . ?
Mn3 O13 2.283(8) . ?
Mn3 O15 2.104(8) . ?
Mn3 O21 2.111(9) 3_666 ?
Mn4 O9 2.193(8) . ?
Mn4 O10 2.156(8) . ?
Mn4 O12 2.231(8) . ?
Mn4 O13 2.259(8) . ?
Mn4 O16 2.106(8) 3_666 ?
Mn4 O20 2.096(9) 3_666 ?
S1 O1 1.474(9) . ?
S1 O2 1.427(9) . ?
S1 C1 1.738(6) . ?
S1 C35 1.763(6) . ?
S2 O4 1.465(9) . ?
S2 O5 1.413(9) . ?
S2 C5 1.777(6) . ?
S2 C11 1.744(6) . ?
S3 O7 1.471(9) . ?
S3 O8 1.424(9) . ?
S3 C15 1.755(6) . ?
S3 C21 1.757(6) . ?
S4 O10 1.470(8) . ?
S4 O11 1.433(9) . ?
S4 C25 1.737(6) . ?
S4 C31 1.740(6) . ?
O3 C6 1.390(9) . ?
O6 C16 1.380(9) . ?
O9 C26 1.383(9) . ?
O12 C36 1.373(9) . ?
O14 C41 1.252(15) . ?
O15 C41 1.247(15) . ?
O16 C54 1.244(16) . ?
O17 C54 1.249(16) . ?
O18 C73 1.218(15) . ?
O19 C73 1.278(16) . ?
O20 C86 1.270(16) . ?
O21 C86 1.242(15) . ?
N1 C47 1.387(12) . ?
N1 C48 1.384(12) . ?
N1 C66 1.417(12) . ?
N2 C79 1.399(12) . ?
N2 C80 1.389(12) . ?
N2 C98 1.431(12) . ?
C6 C1 1.3900 . ?
C6 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C7 1.573(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C7 C8 1.519(12) . ?
C7 C9 1.502(12) . ?
C7 C10 1.516(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 C11 1.3900 . ?
C16 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C17 1.576(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C17 C18 1.531(12) . ?
C17 C19 1.531(12) . ?
C17 C20 1.537(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 C21 1.3900 . ?
C26 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C27 1.577(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C27 C28 1.525(12) . ?
C27 C29 1.506(12) . ?
C27 C30 1.512(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 C36 1.3900 . ?
C35 C34 1.3900 . ?
C36 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 C37 1.568(11) . ?
C34 H34 0.9500 . ?
C37 C38 1.541(12) . ?
C37 C39 1.536(12) . ?
C37 C40 1.518(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.486(14) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C42 C53 1.434(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C60 1.506(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C53 C52 1.3900 . ?
C53 C48 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 C50 1.3900 . ?
C51 C54 1.518(14) . ?
C50 C49 1.3900 . ?
C50 C72 1.527(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C73 C76 1.488(14) . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C74 C85 1.418(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 C92 1.496(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C85 C84 1.3900 . ?
C85 C80 1.3900 . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 C82 1.3900 . ?
C83 C86 1.511(14) . ?
C82 C81 1.3900 . ?
C82 C104 1.504(7) . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C88 C87 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C92 C87 1.3900 . ?
C87 H87 0.9500 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C103 H103 0.9500 . ?
C103 C102 1.3900 . ?
C103 C104 1.3900 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C104 1.3900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O3 C6 C1 -3.3(11) . . . . ?
Mn1 O3 C6 C5 177.2(5) . . . . ?
Mn1 O12 C36 C35 14.0(11) . . . . ?
Mn1 O12 C36 C31 -168.5(5) . . . . ?
Mn1 O17 C54 O16 1.4(19) 3_666 . . . ?
Mn1 O17 C54 C51 -176.7(6) 3_666 . . . ?
Mn1 O19 C73 O18 -22(2) . . . . ?
Mn1 O19 C73 C76 160.1(7) . . . . ?
Mn2 O3 C6 C1 -175.5(5) . . . . ?
Mn2 O3 C6 C5 5.1(12) . . . . ?
Mn2 O6 C16 C11 -15.1(11) . . . . ?
Mn2 O6 C16 C15 164.4(6) . . . . ?
Mn2 O14 C41 O15 -4.0(19) . . . . ?
Mn2 O14 C41 C44 179.5(6) . . . . ?
Mn2 O18 C73 O19 -2.8(19) . . . . ?
Mn2 O18 C73 C76 174.5(7) . . . . ?
Mn3 O6 C16 C11 -164.2(5) . . . . ?
Mn3 O6 C16 C15 15.2(11) . . . . ?
Mn3 O9 C26 C21 -1.0(11) . . . . ?
Mn3 O9 C26 C25 -175.7(5) . . . . ?
Mn3 O15 C41 O14 -8.0(19) . . . . ?
Mn3 O15 C41 C44 168.5(6) . . . . ?
Mn3 O21 C86 O20 -1.2(19) 3_666 . . . ?
Mn3 O21 C86 C83 175.8(6) 3_666 . . . ?
Mn4 O9 C26 C21 175.0(5) . . . . ?
Mn4 O9 C26 C25 0.4(11) . . . . ?
Mn4 O12 C36 C35 168.0(5) . . . . ?
Mn4 O12 C36 C31 -14.5(11) . . . . ?
Mn4 O16 C54 O17 10.5(19) 3_666 . . . ?
Mn4 O16 C54 C51 -171.5(7) 3_666 . . . ?
Mn4 O20 C86 O21 -3.1(19) 3_666 . . . ?
Mn4 O20 C86 C83 180.0(6) 3_666 . . . ?
S1 C1 C2 C3 179.5(6) . . . . ?
S1 C35 C36 O12 1.2(8) . . . . ?
S1 C35 C36 C31 -176.3(7) . . . . ?
S1 C35 C34 C33 176.8(6) . . . . ?
S2 C11 C12 C13 -177.5(6) . . . . ?
S3 C21 C22 C23 178.1(6) . . . . ?
S4 C31 C32 C33 -176.5(6) . . . . ?
O1 S1 C1 C6 29.5(7) . . . . ?
O1 S1 C1 C2 -150.0(5) . . . . ?
O1 S1 C35 C36 -35.3(7) . . . . ?
O1 S1 C35 C34 148.2(5) . . . . ?
O2 S1 O1 Mn1 176.6(5) . . . . ?
O2 S1 C1 C6 157.2(6) . . . . ?
O2 S1 C1 C2 -22.3(6) . . . . ?
O2 S1 C35 C36 -162.7(5) . . . . ?
O2 S1 C35 C34 20.8(6) . . . . ?
O3 C6 C1 S1 1.1(8) . . . . ?
O3 C6 C1 C2 -179.5(8) . . . . ?
O3 C6 C5 S2 -0.8(8) . . . . ?
O3 C6 C5 C4 179.5(8) . . . . ?
O4 S2 C5 C6 -29.5(7) . . . . ?
O4 S2 C5 C4 150.3(5) . . . . ?
O4 S2 C11 C16 40.6(7) . . . . ?
O4 S2 C11 C12 -142.1(5) . . . . ?
O5 S2 O4 Mn2 177.7(5) . . . . ?
O5 S2 C5 C6 -156.6(6) . . . . ?
O5 S2 C5 C4 23.1(6) . . . . ?
O5 S2 C11 C16 167.0(6) . . . . ?
O5 S2 C11 C12 -15.7(6) . . . . ?
O6 C16 C11 S2 -3.4(8) . . . . ?
O6 C16 C11 C12 179.5(8) . . . . ?
O6 C16 C15 S3 4.7(8) . . . . ?
O6 C16 C15 C14 -179.4(8) . . . . ?
O7 S3 C15 C16 -42.7(7) . . . . ?
O7 S3 C15 C14 141.3(5) . . . . ?
O7 S3 C21 C26 21.6(7) . . . . ?
O7 S3 C21 C22 -156.4(5) . . . . ?
O8 S3 O7 Mn3 -178.4(5) . . . . ?
O8 S3 C15 C16 -169.6(6) . . . . ?
O8 S3 C15 C14 14.3(6) . . . . ?
O8 S3 C21 C26 148.4(6) . . . . ?
O8 S3 C21 C22 -29.5(6) . . . . ?
O9 C26 C21 S3 7.6(8) . . . . ?
O9 C26 C21 C22 -174.6(8) . . . . ?
O9 C26 C25 S4 -2.4(8) . . . . ?
O9 C26 C25 C24 174.7(8) . . . . ?
O10 S4 C25 C26 -25.4(7) . . . . ?
O10 S4 C25 C24 157.3(5) . . . . ?
O10 S4 C31 C36 38.0(7) . . . . ?
O10 S4 C31 C32 -145.7(5) . . . . ?
O11 S4 O10 Mn4 177.4(5) . . . . ?
O11 S4 C25 C26 -152.6(6) . . . . ?
O11 S4 C25 C24 30.2(6) . . . . ?
O11 S4 C31 C36 165.2(5) . . . . ?
O11 S4 C31 C32 -18.6(6) . . . . ?
O12 C36 C31 S4 -1.5(8) . . . . ?
O12 C36 C31 C32 -177.5(8) . . . . ?
O14 C41 C44 C43 69.4(12) . . . . ?
O14 C41 C44 C45 -117.3(10) . . . . ?
O15 C41 C44 C43 -107.4(11) . . . . ?
O15 C41 C44 C45 65.9(13) . . . . ?
O18 C73 C76 C75 -110.8(12) . . . . ?
O18 C73 C76 C77 72.4(14) . . . . ?
O19 C73 C76 C75 66.6(13) . . . . ?
O19 C73 C76 C77 -110.2(11) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 S1 O1 Mn1 -60.6(6) . . . . ?
C1 S1 C35 C36 81.4(6) . . . . ?
C1 S1 C35 C34 -95.1(5) . . . . ?
C1 C6 C5 S2 179.7(7) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C7 -174.5(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C7 C8 90.3(9) . . . . ?
C2 C3 C7 C9 -148.7(7) . . . . ?
C2 C3 C7 C10 -27.8(10) . . . . ?
C3 C4 C5 S2 -179.8(6) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C7 C8 -84.3(9) . . . . ?
C4 C3 C7 C9 36.7(10) . . . . ?
C4 C3 C7 C10 157.6(7) . . . . ?
C5 S2 O4 Mn2 56.3(7) . . . . ?
C5 S2 C11 C16 -78.1(6) . . . . ?
C5 S2 C11 C12 99.2(5) . . . . ?
C5 C6 C1 S1 -179.5(7) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C7 C3 C4 C5 174.6(8) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C11 S2 O4 Mn2 -61.4(6) . . . . ?
C11 S2 C5 C6 88.3(6) . . . . ?
C11 S2 C5 C4 -92.0(5) . . . . ?
C11 C16 C15 S3 -175.8(7) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C17 179.2(8) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C17 C18 2.0(10) . . . . ?
C12 C13 C17 C19 -118.8(8) . . . . ?
C12 C13 C17 C20 121.8(8) . . . . ?
C13 C14 C15 S3 176.3(6) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C17 C18 -178.7(7) . . . . ?
C14 C13 C17 C19 60.4(9) . . . . ?
C14 C13 C17 C20 -59.0(9) . . . . ?
C15 S3 O7 Mn3 59.3(6) . . . . ?
C15 S3 C21 C26 -96.8(6) . . . . ?
C15 S3 C21 C22 85.3(5) . . . . ?
C15 C16 C11 S2 177.1(7) . . . . ?
C15 C16 C11 C12 0.0 . . . . ?
C17 C13 C14 C15 -179.3(8) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C21 S3 O7 Mn3 -56.4(6) . . . . ?
C21 S3 C15 C16 75.8(6) . . . . ?
C21 S3 C15 C14 -100.3(5) . . . . ?
C21 C26 C25 S4 -177.1(7) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C27 178.4(8) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C27 C28 -33.6(10) . . . . ?
C22 C23 C27 C29 86.1(9) . . . . ?
C22 C23 C27 C30 -152.4(7) . . . . ?
C23 C24 C25 S4 177.5(6) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C27 C28 144.9(7) . . . . ?
C24 C23 C27 C29 -95.4(8) . . . . ?
C24 C23 C27 C30 26.0(10) . . . . ?
C25 S4 O10 Mn4 55.4(7) . . . . ?
C25 S4 C31 C36 -81.4(6) . . . . ?
C25 S4 C31 C32 94.9(5) . . . . ?
C25 C26 C21 S3 -177.8(7) . . . . ?
C25 C26 C21 C22 0.0 . . . . ?
C27 C23 C24 C25 -178.4(8) . . . . ?
C35 S1 O1 Mn1 54.8(6) . . . . ?
C35 S1 C1 C6 -87.6(6) . . . . ?
C35 S1 C1 C2 92.9(5) . . . . ?
C35 C36 C31 S4 176.1(7) . . . . ?
C35 C36 C31 C32 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C31 S4 O10 Mn4 -60.5(6) . . . . ?
C31 S4 C25 C26 93.7(6) . . . . ?
C31 S4 C25 C24 -83.6(5) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C37 -179.9(8) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C37 C38 -173.6(6) . . . . ?
C32 C33 C37 C39 -54.4(9) . . . . ?
C32 C33 C37 C40 65.2(9) . . . . ?
C34 C35 C36 O12 177.5(8) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C34 C33 C37 C38 6.5(10) . . . . ?
C34 C33 C37 C39 125.7(7) . . . . ?
C34 C33 C37 C40 -114.7(8) . . . . ?
C37 C33 C34 C35 179.9(8) . . . . ?
C41 C44 C45 C46 -173.1(10) . . . . ?
C41 C44 C45 C60 4.7(10) . . . . ?
C42 C43 C44 C41 173.5(10) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C53 C52 C51 -179.9(11) . . . . ?
C42 C53 C48 N1 -5.4(8) . . . . ?
C42 C53 C48 C49 179.9(8) . . . . ?
C43 C42 C47 N1 177.1(9) . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C43 C42 C53 C52 3.7(14) . . . . ?
C43 C42 C53 C48 -176.2(7) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C60 177.8(8) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C60 C55 51.3(8) . . . . ?
C44 C45 C60 C59 -124.4(6) . . . . ?
C45 C46 C47 N1 -176.4(11) . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C46 C45 C60 C55 -130.9(6) . . . . ?
C46 C45 C60 C59 53.3(8) . . . . ?
C47 N1 C48 C53 2.4(10) . . . . ?
C47 N1 C48 C49 176.3(7) . . . . ?
C47 N1 C66 C61 -59.1(13) . . . . ?
C47 N1 C66 C65 122.8(10) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C47 C42 C53 C52 -173.7(7) . . . . ?
C47 C42 C53 C48 6.4(7) . . . . ?
C53 C42 C43 C44 -177.2(11) . . . . ?
C53 C42 C47 N1 -5.1(8) . . . . ?
C53 C42 C47 C46 177.8(8) . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C53 C52 C51 C54 -169.5(10) . . . . ?
C52 C53 C48 N1 174.7(9) . . . . ?
C52 C53 C48 C49 0.0 . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C52 C51 C50 C72 173.1(9) . . . . ?
C52 C51 C54 O16 -84.6(12) . . . . ?
C52 C51 C54 O17 93.5(12) . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C51 C50 C72 C67 139.6(6) . . . . ?
C51 C50 C72 C71 -43.7(9) . . . . ?
C50 C51 C54 O16 106.1(11) . . . . ?
C50 C51 C54 O17 -75.8(13) . . . . ?
C50 C49 C48 N1 -173.4(11) . . . . ?
C50 C49 C48 C53 0.0 . . . . ?
C49 C50 C72 C67 -47.1(8) . . . . ?
C49 C50 C72 C71 129.6(6) . . . . ?
C48 N1 C47 C42 1.8(10) . . . . ?
C48 N1 C47 C46 178.5(7) . . . . ?
C48 N1 C66 C61 120.0(11) . . . . ?
C48 N1 C66 C65 -58.0(14) . . . . ?
C48 C53 C52 C51 0.0 . . . . ?
C54 C51 C50 C49 169.0(10) . . . . ?
C54 C51 C50 C72 -17.8(11) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C45 -175.8(8) . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C45 175.7(8) . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C45 C46 C47 -177.7(9) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 N1 -178.1(9) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 N1 178.0(9) . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 N1 C47 C42 -178.9(9) . . . . ?
C66 N1 C47 C46 -2.2(16) . . . . ?
C66 N1 C48 C53 -176.9(9) . . . . ?
C66 N1 C48 C49 -3.0(17) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C50 176.7(8) . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C50 -176.7(8) . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C50 C49 C48 -173.4(8) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C73 C76 C77 C78 176.8(10) . . . . ?
C73 C76 C77 C92 -10.5(10) . . . . ?
C74 C75 C76 C73 -176.9(10) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C74 C85 C84 C83 -176.4(10) . . . . ?
C74 C85 C80 N2 -5.4(8) . . . . ?
C74 C85 C80 C81 177.2(8) . . . . ?
C75 C74 C79 N2 174.9(9) . . . . ?
C75 C74 C79 C78 0.0 . . . . ?
C75 C74 C85 C84 1.1(14) . . . . ?
C75 C74 C85 C80 -175.7(7) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C75 C76 C77 C92 172.7(9) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C76 C77 C92 C91 -105.8(7) . . . . ?
C76 C77 C92 C87 72.8(8) . . . . ?
C77 C78 C79 N2 -173.6(11) . . . . ?
C77 C78 C79 C74 0.0 . . . . ?
C77 C92 C87 C88 -178.7(8) . . . . ?
C78 C77 C92 C91 66.9(8) . . . . ?
C78 C77 C92 C87 -114.4(6) . . . . ?
C79 N2 C80 C85 -0.1(10) . . . . ?
C79 N2 C80 C81 176.8(7) . . . . ?
C79 N2 C98 C93 49.4(14) . . . . ?
C79 N2 C98 C97 -126.8(10) . . . . ?
C79 C74 C75 C76 0.0 . . . . ?
C79 C74 C85 C84 -174.4(7) . . . . ?
C79 C74 C85 C80 8.8(7) . . . . ?
C85 C74 C75 C76 -175.0(11) . . . . ?
C85 C74 C79 N2 -8.9(8) . . . . ?
C85 C74 C79 C78 176.2(8) . . . . ?
C85 C84 C83 C82 0.0 . . . . ?
C85 C84 C83 C86 -178.7(9) . . . . ?
C84 C85 C80 N2 177.4(9) . . . . ?
C84 C85 C80 C81 0.0 . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C84 C83 C82 C104 173.0(9) . . . . ?
C84 C83 C86 O20 72.4(12) . . . . ?
C84 C83 C86 O21 -104.8(11) . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C83 C82 C104 C103 47.4(9) . . . . ?
C83 C82 C104 C99 -126.3(6) . . . . ?
C82 C83 C86 O20 -106.3(11) . . . . ?
C82 C83 C86 O21 76.6(13) . . . . ?
C82 C81 C80 N2 -176.7(11) . . . . ?
C82 C81 C80 C85 0.0 . . . . ?
C81 C82 C104 C103 -139.5(6) . . . . ?
C81 C82 C104 C99 46.7(8) . . . . ?
C80 N2 C79 C74 5.7(10) . . . . ?
C80 N2 C79 C78 179.8(7) . . . . ?
C80 N2 C98 C93 -140.1(10) . . . . ?
C80 N2 C98 C97 43.7(14) . . . . ?
C80 C85 C84 C83 0.0 . . . . ?
C86 C83 C82 C81 178.6(10) . . . . ?
C86 C83 C82 C104 -8.4(10) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C88 C87 C92 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C77 178.6(8) . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C91 C92 C87 C88 0.0 . . . . ?
C92 C77 C78 C79 -172.8(9) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C93 C98 N2 -176.2(9) . . . . ?
C94 C93 C98 C97 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 N2 176.2(9) . . . . ?
C96 C97 C98 C93 0.0 . . . . ?
C98 N2 C79 C74 177.7(9) . . . . ?
C98 N2 C79 C78 -8.1(17) . . . . ?
C98 N2 C80 C85 -171.9(10) . . . . ?
C98 N2 C80 C81 5.0(17) . . . . ?
C98 C93 C94 C95 0.0 . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
C102 C103 C104 C82 -173.7(8) . . . . ?
C102 C103 C104 C99 0.0 . . . . ?
C102 C101 C100 C99 0.0 . . . . ?
C101 C100 C99 C104 0.0 . . . . ?
C100 C99 C104 C82 173.8(8) . . . . ?
C100 C99 C104 C103 0.0 . . . . ?
C104 C82 C81 C80 -173.1(8) . . . . ?
C104 C103 C102 C101 0.0 . . . . ?
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 -0.435 -0.130 -0.031 3833.1 1080.0 '28 C3H7NO'
2 0.177 0.632 0.842 11.8 0.0 ?
3 0.177 0.868 0.342 11.8 0.0 ?
4 0.823 0.132 0.658 11.8 0.0 ?
5 0.823 0.368 0.158 11.8 0.0 ?
