#------------------------------------------------------------------------------
#$Date: 2021-11-20 00:57:49 +0100 (Sat 20 de Nov de 2021) $
#$Revision: 270766 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/88/7708896.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_7708896
loop_
_publ_author_name
'Brechin, Euan K.'
'Wilson, Lucinda'
'Coletta, Marco'
'Jose, Reshma'
'Rajaraman, Gopalan'
'Dalgarno, Scott'
_publ_section_title
;
 Oxidation state variation in bis-calix[4]arene supported decametallic Mn
 clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03410C
_journal_year                    2021
_chemical_formula_moiety         'C196 H244 Mn10 N6 O32, 2(C2 N)'
_chemical_formula_sum            'C200 H270 Mn10 N8 O32'
_chemical_formula_weight         3847.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-26 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.949(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.322(6)
_cell_length_b                   18.903(5)
_cell_length_c                   27.501(7)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.97
_cell_measurement_theta_min      2.88
_cell_volume                     11100(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_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  0.1384
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            157579
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.163
_diffrn_reflns_theta_min         2.253
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.960
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1225 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.7305.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       Block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         21932
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.405
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.1271
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3615
_refine_ls_wR_factor_ref         0.3950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14106
_reflns_number_total             21932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03410c2.cif
_cod_data_source_block           488
_cod_original_cell_volume        11101(5)
_cod_database_code               7708896
_shelx_shelxl_version_number     2014/7
_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   0.588
_shelx_estimated_absorpt_t_min   0.382
_olex2_refinement_description
;
1. Restrained distances
 O11-C102
 1.2 with sigma of 0.02
 O15-C101 = O18-C97
 1.45 with sigma of 0.02
 C9-C10 = C9-C8 = C8-C13 = C12-C11 = C11-C10 = C12-C13
 1.39 with sigma of 0.02
 C82-C81 = C84-C81 = C81-C83 = C77-C78 = C77-C79 = C77-C80
 1.54 with sigma of 0.02
 C43-C41 = C44-C41 = C42-C41
 1.54 with sigma of 0.02
 N5-C98
 1.45 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C20)
Uanis(C13) = Uanis(C10) = Uanis(C8) = Uanis(C9) = Uanis(C11) = Uanis(C12)
Uanis(C28) = Uanis(C7) = Uanis(C21) = Uanis(C14)
Uanis(O2) = Uanis(O3) = Uanis(O4) = Uanis(O1)
Uanis(N3) = Uanis(N4)
Uanis(N2) = Uanis(N1)
Uanis(C93) = Uanis(C94)
Uanis(C96) = Uanis(C95)
Uanis(C77) = Uanis(C80) = Uanis(C83) = Uanis(C78) = Uanis(C84) = Uanis(C79) =
Uanis(C81) = Uanis(C82)
Uanis(C34) = Uanis(C33) = Uanis(C35) = Uanis(C36)
Uanis(C44) = Uanis(C41) = Uanis(C42) = Uanis(C43)
Uanis(C91) = Uanis(C90) = Uanis(C92) = Uanis(C89)
3. Others
 Fixed Sof: N1(0.45) N2(0.55) N3(0.75) N4(0.25) C81(0.5) C82(0.5) H82A(0.5)
 H82B(0.5) H82C(0.5) C83(0.5) H83A(0.5) H83B(0.5) H83C(0.5) C84(0.5) H84A(0.5)
 H84B(0.5) H84C(0.5) C77(0.5) C78(0.5) H78A(0.5) H78B(0.5) H78C(0.5) C79(0.5)
 H79A(0.5) H79B(0.5) H79C(0.5) C80(0.5) H80A(0.5) H80B(0.5) H80C(0.5)
4.a Ternary CH refined with riding coordinates:
 C28(H28), C72(H72)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C51(H51A,H51B), C58(H58A,H58B),
 C65(H65A,H65B)
4.c Me refined with riding coordinates:
 C97(H97A,H97B,H97C), C101(H10D,H10E,H10F), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18), C23(H23), C25(H25),
 C46(H46), C48(H48), C53(H53), C55(H55), C60(H60), C62(H62), C67(H67), C69(H69),
  C98(H98), C102(H102)
4.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C99(H99A,H99B,H99C),
 C100(H10A,H10B,H10C), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L)
;
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.27296(6) 0.39612(8) 0.06625(6) 0.0886(4) Uani 1 1 d . . . . .
Mn4 Mn 0.40697(7) 0.48390(7) 0.11182(7) 0.0953(4) Uani 1 1 d . . . . .
Mn3 Mn 0.36514(11) 0.35561(12) -0.00837(6) 0.1295(8) Uani 1 1 d . . . . .
Mn2 Mn 0.51235(5) 0.38636(5) 0.06624(3) 0.0578(3) Uani 1 1 d . . . . .
Mn5 Mn 0.51567(5) 0.54975(5) 0.04453(4) 0.0610(3) Uani 1 1 d . . . . .
O1 O 0.3032(3) 0.3063(3) 0.0499(2) 0.0888(8) Uani 1 1 d . . . . .
O2 O 0.2085(3) 0.3930(3) 0.0029(2) 0.0888(8) Uani 1 1 d . . . . .
O3 O 0.2378(3) 0.4831(3) 0.0820(2) 0.0888(8) Uani 1 1 d . . . . .
O4 O 0.3359(3) 0.3997(3) 0.1321(2) 0.0888(8) Uani 1 1 d . . . . .
O5 O 0.4784(2) 0.4070(2) 0.12257(15) 0.0569(9) Uani 1 1 d . . . . .
O6 O 0.5735(2) 0.4593(2) 0.08892(16) 0.0590(9) Uani 1 1 d . . . . .
O7 O 0.54333(19) 0.3685(2) 0.00902(15) 0.0570(9) Uani 1 1 d . . . . .
O8 O 0.4483(2) 0.31533(19) 0.04160(15) 0.0567(9) Uani 1 1 d . . . . .
O13 O 0.3453(2) 0.4414(3) 0.0395(2) 0.0768(13) Uani 1 1 d . . . . .
O18 O 0.3313(4) 0.5644(4) 0.0940(5) 0.144(4) Uani 1 1 d D . . . .
O12 O 0.4312(4) 0.5099(4) 0.1915(4) 0.111(2) Uani 1 1 d . . . . .
O15 O 0.2777(4) 0.4021(5) -0.0567(3) 0.126(3) Uani 1 1 d D . . . .
O11 O 0.3472(4) 0.2572(6) -0.0464(3) 0.124(3) Uani 1 1 d D . . . .
O17 O 0.4667(2) 0.5777(3) 0.1045(2) 0.0930(19) Uani 1 1 d . . . . .
O14 O 0.4608(2) 0.4664(2) 0.01929(16) 0.0592(9) Uani 1 1 d . . . . .
O16 O 0.3981(3) 0.3772(2) -0.07567(18) 0.0866(18) Uani 1 1 d . . . . .
N1 N 0.2023(15) 0.329(2) 0.1103(16) 0.180(9) Uani 0.45 1 d . . P . .
N2 N 0.0920(12) 0.2268(16) 0.1721(13) 0.180(9) Uani 0.55 1 d . . P . .
N3 N 0.5818(4) 0.3034(4) 0.1152(3) 0.0769(19) Uani 0.75 1 d . . P . .
N4 N 0.6679(13) 0.1426(12) 0.1659(10) 0.0769(19) Uani 0.25 1 d . . P . .
N5 N 0.4430(5) 0.4933(6) 0.2752(4) 0.113(3) Uani 1 1 d D . . . .
N6 N 0.3214(4) 0.1405(5) -0.0573(3) 0.102(2) Uani 1 1 d . . . . .
C1 C 0.3146(3) 0.2119(4) 0.1113(2) 0.0636(14) Uani 1 1 d . . . . .
C2 C 0.2935(4) 0.1453(4) 0.1245(3) 0.0722(16) Uani 1 1 d . . . . .
H2 H 0.3152 0.1235 0.1558 0.087 Uiso 1 1 calc R U . . .
C3 C 0.2416(4) 0.1120(5) 0.0923(3) 0.083(2) Uani 1 1 d . . . . .
C4 C 0.2110(4) 0.1442(6) 0.0465(3) 0.097(3) Uani 1 1 d . . . . .
H4 H 0.1755 0.1217 0.0242 0.117 Uiso 1 1 calc R U . . .
C5 C 0.2308(4) 0.2086(6) 0.0323(3) 0.091(2) Uani 1 1 d . . . . .
C6 C 0.2830(3) 0.2437(4) 0.0643(3) 0.0725(17) Uani 1 1 d . . . . .
C7 C 0.1953(4) 0.2424(5) -0.0176(3) 0.0855(10) Uani 1 1 d . . . . .
H7A H 0.1760 0.2048 -0.0423 0.103 Uiso 1 1 calc R U . . .
H7B H 0.2250 0.2689 -0.0313 0.103 Uiso 1 1 calc R U . . .
C8 C 0.1425(4) 0.2943(8) -0.0116(5) 0.132(2) Uani 1 1 d D . . . .
C9 C 0.0835(4) 0.2616(8) -0.0156(4) 0.132(2) Uani 1 1 d D . . . .
H9 H 0.0770 0.2125 -0.0225 0.158 Uiso 1 1 calc R U . . .
C10 C 0.0354(5) 0.3052(8) -0.0090(4) 0.132(2) Uani 1 1 d D . . . .
C11 C 0.0456(5) 0.3765(8) 0.0013(4) 0.132(2) Uani 1 1 d D . . . .
H11 H 0.0120 0.4049 0.0048 0.158 Uiso 1 1 calc R U . . .
C12 C 0.1036(4) 0.4082(8) 0.0069(4) 0.132(2) Uani 1 1 d D . . . .
C13 C 0.1523(5) 0.3658(8) -0.0011(4) 0.132(2) Uani 1 1 d D . . . .
C14 C 0.1151(4) 0.4841(5) 0.0224(3) 0.0855(10) Uani 1 1 d . . . . .
H14A H 0.1501 0.5029 0.0109 0.103 Uiso 1 1 calc R U . . .
H14B H 0.0772 0.5124 0.0063 0.103 Uiso 1 1 calc R U . . .
C15 C 0.1305(5) 0.4896(6) 0.0781(6) 0.1164(16) Uani 1 1 d . . . . .
C16 C 0.0841(5) 0.4948(6) 0.1035(6) 0.1164(16) Uani 1 1 d . . . . .
H16 H 0.0414 0.4960 0.0837 0.140 Uiso 1 1 calc R U . . .
C17 C 0.0977(5) 0.4984(6) 0.1559(6) 0.1164(16) Uani 1 1 d . . . . .
C18 C 0.1635(5) 0.4957(6) 0.1863(6) 0.1164(16) Uani 1 1 d . . . . .
H18 H 0.1749 0.4988 0.2223 0.140 Uiso 1 1 calc R U . . .
C19 C 0.2092(5) 0.4885(6) 0.1610(6) 0.1164(16) Uani 1 1 d . . . . .
C20 C 0.1929(5) 0.4857(6) 0.1080(6) 0.1164(16) Uani 1 1 d . . . . .
C21 C 0.2778(4) 0.4829(5) 0.1932(3) 0.0855(10) Uani 1 1 d . . . . .
H21A H 0.3049 0.5048 0.1746 0.103 Uiso 1 1 calc R U . . .
H21B H 0.2836 0.5093 0.2253 0.103 Uiso 1 1 calc R U . . .
C22 C 0.2970(4) 0.4068(4) 0.2050(4) 0.0812(19) Uani 1 1 d . . . . .
C23 C 0.2842(4) 0.3726(4) 0.2455(3) 0.082(2) Uani 1 1 d . . . . .
H23 H 0.2648 0.3988 0.2663 0.098 Uiso 1 1 calc R U . . .
C24 C 0.2985(4) 0.3022(4) 0.2572(3) 0.0774(18) Uani 1 1 d . . . . .
C25 C 0.3271(3) 0.2649(4) 0.2271(2) 0.0638(14) Uani 1 1 d . . . . .
H25 H 0.3384 0.2170 0.2353 0.077 Uiso 1 1 calc R U . . .
C26 C 0.3404(3) 0.2955(3) 0.1840(2) 0.0585(12) Uani 1 1 d . . . . .
C27 C 0.3244(3) 0.3679(4) 0.1724(3) 0.0687(15) Uani 1 1 d . . . . .
C28 C 0.3686(4) 0.2463(5) 0.1524(3) 0.0855(10) Uani 1 1 d . . . . .
H28 H 0.3889 0.2071 0.1758 0.103 Uiso 1 1 calc R U . . .
C29 C 0.2206(5) 0.0396(5) 0.1101(4) 0.101(3) Uani 1 1 d . . . . .
C30 C 0.2767(6) -0.0139(6) 0.1183(6) 0.121(4) Uani 1 1 d . . . . .
H30A H 0.2617 -0.0621 0.1207 0.181 Uiso 1 1 calc R U . . .
H30B H 0.3092 -0.0020 0.1498 0.181 Uiso 1 1 calc R U . . .
H30C H 0.2942 -0.0108 0.0896 0.181 Uiso 1 1 calc R U . . .
C31 C 0.1682(7) 0.0082(7) 0.0740(5) 0.129(4) Uani 1 1 d . . . . .
H31A H 0.1788 -0.0013 0.0424 0.194 Uiso 1 1 calc R U . . .
H31B H 0.1324 0.0406 0.0669 0.194 Uiso 1 1 calc R U . . .
H31C H 0.1574 -0.0362 0.0877 0.194 Uiso 1 1 calc R U . . .
C32 C 0.2108(7) 0.0483(7) 0.1608(5) 0.132(5) Uani 1 1 d . . . . .
H32A H 0.2016 0.0022 0.1733 0.197 Uiso 1 1 calc R U . . .
H32B H 0.1756 0.0805 0.1582 0.197 Uiso 1 1 calc R U . . .
H32C H 0.2488 0.0681 0.1846 0.197 Uiso 1 1 calc R U . . .
C33 C -0.0274(7) 0.2765(12) -0.0136(9) 0.172(4) Uani 1 1 d . . . . .
C34 C -0.0335(6) 0.2011(10) -0.0231(8) 0.172(4) Uani 1 1 d . . . . .
H34A H -0.0738 0.1848 -0.0196 0.259 Uiso 1 1 calc R U . . .
H34B H 0.0007 0.1762 0.0015 0.259 Uiso 1 1 calc R U . . .
H34C H -0.0316 0.1912 -0.0576 0.259 Uiso 1 1 calc R U . . .
C35 C -0.0812(6) 0.3138(11) -0.0569(8) 0.172(4) Uani 1 1 d . . . . .
H35A H -0.0714 0.3106 -0.0893 0.259 Uiso 1 1 calc R U . . .
H35B H -0.0843 0.3636 -0.0481 0.259 Uiso 1 1 calc R U . . .
H35C H -0.1212 0.2900 -0.0599 0.259 Uiso 1 1 calc R U . . .
C36 C -0.0453(6) 0.2810(11) 0.0364(8) 0.172(4) Uani 1 1 d . . . . .
H36A H -0.0907 0.2750 0.0291 0.259 Uiso 1 1 calc R U . . .
H36B H -0.0329 0.3272 0.0523 0.259 Uiso 1 1 calc R U . . .
H36C H -0.0237 0.2435 0.0596 0.259 Uiso 1 1 calc R U . . .
C37 C 0.0519(5) 0.5054(7) 0.1887(8) 0.140(5) Uani 1 1 d . . . . .
C38 C -0.0139(6) 0.5216(10) 0.1495(9) 0.176(8) Uani 1 1 d . . . . .
H38A H -0.0450 0.5288 0.1679 0.264 Uiso 1 1 calc R U . . .
H38B H -0.0267 0.4816 0.1261 0.264 Uiso 1 1 calc R U . . .
H38C H -0.0110 0.5643 0.1302 0.264 Uiso 1 1 calc R U . . .
C39 C 0.0674(6) 0.5692(8) 0.2244(7) 0.144(6) Uani 1 1 d . . . . .
H39A H 0.0667 0.6123 0.2045 0.217 Uiso 1 1 calc R U . . .
H39B H 0.1092 0.5631 0.2485 0.217 Uiso 1 1 calc R U . . .
H39C H 0.0363 0.5730 0.2431 0.217 Uiso 1 1 calc R U . . .
C40 C 0.0499(9) 0.4391(9) 0.2175(9) 0.171(8) Uani 1 1 d . . . . .
H40A H 0.0239 0.4465 0.2403 0.257 Uiso 1 1 calc R U . . .
H40B H 0.0924 0.4261 0.2375 0.257 Uiso 1 1 calc R U . . .
H40C H 0.0319 0.4009 0.1936 0.257 Uiso 1 1 calc R U . . .
C41 C 0.2834(6) 0.2677(6) 0.3034(4) 0.126(2) Uani 1 1 d D . . . .
C42 C 0.2177(6) 0.2873(7) 0.3035(5) 0.126(2) Uani 1 1 d D . . . .
H42A H 0.2075 0.2630 0.3315 0.189 Uiso 1 1 calc R U . . .
H42B H 0.1879 0.2731 0.2712 0.189 Uiso 1 1 calc R U . . .
H42C H 0.2152 0.3386 0.3079 0.189 Uiso 1 1 calc R U . . .
C43 C 0.3247(7) 0.3116(7) 0.3508(4) 0.126(2) Uani 1 1 d D . . . .
H43A H 0.3149 0.3620 0.3454 0.189 Uiso 1 1 calc R U . . .
H43B H 0.3692 0.3040 0.3543 0.189 Uiso 1 1 calc R U . . .
H43C H 0.3155 0.2957 0.3817 0.189 Uiso 1 1 calc R U . . .
C44 C 0.3005(7) 0.1912(6) 0.3092(5) 0.126(2) Uani 1 1 d D . . . .
H44A H 0.2755 0.1674 0.3283 0.189 Uiso 1 1 calc R U . . .
H44B H 0.3451 0.1865 0.3275 0.189 Uiso 1 1 calc R U . . .
H44C H 0.2921 0.1695 0.2755 0.189 Uiso 1 1 calc R U . . .
C45 C 0.4744(3) 0.3059(3) 0.1751(2) 0.0543(11) Uani 1 1 d . . . . .
C46 C 0.4996(3) 0.2700(3) 0.2197(2) 0.0605(13) Uani 1 1 d . . . . .
H46 H 0.4806 0.2270 0.2254 0.073 Uiso 1 1 calc R U . . .
C47 C 0.5528(3) 0.2948(3) 0.2576(2) 0.0648(14) Uani 1 1 d . . . . .
C48 C 0.5782(3) 0.3580(3) 0.2486(2) 0.0672(15) Uani 1 1 d . . . . .
H48 H 0.6133 0.3760 0.2741 0.081 Uiso 1 1 calc R U . . .
C49 C 0.5552(3) 0.3972(3) 0.2039(2) 0.0610(13) Uani 1 1 d . . . . .
C50 C 0.5026(3) 0.3697(3) 0.1671(2) 0.0551(12) Uani 1 1 d . . . . .
C51 C 0.5875(3) 0.4644(3) 0.1955(3) 0.0671(15) Uani 1 1 d . . . . .
H51A H 0.5565 0.4956 0.1721 0.080 Uiso 1 1 calc R U . . .
H51B H 0.6035 0.4896 0.2283 0.080 Uiso 1 1 calc R U . . .
C52 C 0.6406(3) 0.4511(3) 0.1738(3) 0.0694(16) Uani 1 1 d . . . . .
C53 C 0.7022(4) 0.4379(5) 0.2057(3) 0.090(2) Uani 1 1 d . . . . .
H53 H 0.7104 0.4414 0.2415 0.108 Uiso 1 1 calc R U . . .
C54 C 0.7517(4) 0.4198(6) 0.1856(4) 0.096(3) Uani 1 1 d . . . . .
C55 C 0.7390(4) 0.4164(5) 0.1342(3) 0.085(2) Uani 1 1 d . . . . .
H55 H 0.7723 0.4052 0.1205 0.102 Uiso 1 1 calc R U . . .
C56 C 0.6809(3) 0.4281(3) 0.1012(3) 0.0658(15) Uani 1 1 d . . . . .
C57 C 0.6313(3) 0.4469(3) 0.1211(2) 0.0625(14) Uani 1 1 d . . . . .
C58 C 0.6692(3) 0.4185(3) 0.0444(3) 0.0609(13) Uani 1 1 d . . . . .
H58A H 0.6344 0.4497 0.0260 0.073 Uiso 1 1 calc R U . . .
H58B H 0.7071 0.4331 0.0351 0.073 Uiso 1 1 calc R U . . .
C59 C 0.6532(3) 0.3426(3) 0.0274(3) 0.0635(14) Uani 1 1 d . . . . .
C60 C 0.6997(4) 0.2954(4) 0.0307(3) 0.0718(16) Uani 1 1 d . . . . .
H60 H 0.7419 0.3113 0.0410 0.086 Uiso 1 1 calc R U . . .
C61 C 0.6872(4) 0.2222(3) 0.0191(3) 0.0736(17) Uani 1 1 d . . . . .
C62 C 0.6255(4) 0.2022(3) 0.0040(3) 0.0720(17) Uani 1 1 d . . . . .
H62 H 0.6157 0.1539 -0.0040 0.086 Uiso 1 1 calc R U . . .
C63 C 0.5760(3) 0.2501(3) -0.0001(2) 0.0627(14) Uani 1 1 d . . . . .
C64 C 0.5904(3) 0.3210(3) 0.0118(2) 0.0565(12) Uani 1 1 d . . . . .
C65 C 0.5073(3) 0.2248(3) -0.0161(2) 0.0662(15) Uani 1 1 d . . . . .
H65A H 0.4797 0.2640 -0.0331 0.079 Uiso 1 1 calc R U . . .
H65B H 0.5024 0.1854 -0.0408 0.079 Uiso 1 1 calc R U . . .
C66 C 0.4878(3) 0.1997(3) 0.0301(2) 0.0579(12) Uani 1 1 d . . . . .
C67 C 0.4981(3) 0.1299(3) 0.0460(3) 0.0642(14) Uani 1 1 d . . . . .
H67 H 0.5155 0.0981 0.0270 0.077 Uiso 1 1 calc R U . . .
C68 C 0.4835(3) 0.1048(3) 0.0897(3) 0.0650(14) Uani 1 1 d . . . . .
C69 C 0.4578(3) 0.1532(3) 0.1161(2) 0.0615(13) Uani 1 1 d . . . . .
H69 H 0.4482 0.1375 0.1458 0.074 Uiso 1 1 calc R U . . .
C70 C 0.4454(3) 0.2233(3) 0.1014(2) 0.0536(11) Uani 1 1 d . . . . .
C71 C 0.4604(3) 0.2464(3) 0.0574(2) 0.0517(11) Uani 1 1 d . . . . .
C72 C 0.4201(3) 0.2767(3) 0.1318(2) 0.0530(11) Uani 1 1 d . . . . .
H72 H 0.4016 0.3170 0.1087 0.064 Uiso 1 1 calc R U . . .
C73 C 0.5785(4) 0.2500(4) 0.3061(3) 0.080(2) Uani 1 1 d . . . . .
C74 C 0.5295(6) 0.2470(6) 0.3357(3) 0.105(3) Uani 1 1 d . . . . .
H74A H 0.5399 0.2083 0.3605 0.158 Uiso 1 1 calc R U . . .
H74B H 0.4879 0.2389 0.3119 0.158 Uiso 1 1 calc R U . . .
H74C H 0.5296 0.2919 0.3536 0.158 Uiso 1 1 calc R U . . .
C75 C 0.6394(5) 0.2815(5) 0.3402(3) 0.104(3) Uani 1 1 d . . . . .
H75A H 0.6315 0.3295 0.3503 0.157 Uiso 1 1 calc R U . . .
H75B H 0.6707 0.2831 0.3216 0.157 Uiso 1 1 calc R U . . .
H75C H 0.6550 0.2520 0.3706 0.157 Uiso 1 1 calc R U . . .
C76 C 0.5930(4) 0.1755(4) 0.2919(3) 0.084(2) Uani 1 1 d . . . . .
H76A H 0.6104 0.1477 0.3228 0.126 Uiso 1 1 calc R U . . .
H76B H 0.6235 0.1778 0.2725 0.126 Uiso 1 1 calc R U . . .
H76C H 0.5544 0.1531 0.2711 0.126 Uiso 1 1 calc R U . . .
C85 C 0.7425(4) 0.1704(4) 0.0226(4) 0.091(2) Uani 1 1 d . . . . .
C86 C 0.7963(5) 0.1823(6) 0.0694(5) 0.117(4) Uani 1 1 d . . . . .
H86A H 0.8112 0.2311 0.0697 0.175 Uiso 1 1 calc R U . . .
H86B H 0.8304 0.1495 0.0695 0.175 Uiso 1 1 calc R U . . .
H86C H 0.7825 0.1741 0.0997 0.175 Uiso 1 1 calc R U . . .
C87 C 0.7646(5) 0.1832(6) -0.0253(5) 0.108(3) Uani 1 1 d . . . . .
H87A H 0.7296 0.1750 -0.0559 0.162 Uiso 1 1 calc R U . . .
H87B H 0.7989 0.1507 -0.0249 0.162 Uiso 1 1 calc R U . . .
H87C H 0.7792 0.2321 -0.0252 0.162 Uiso 1 1 calc R U . . .
C88 C 0.7217(5) 0.0942(5) 0.0226(5) 0.107(3) Uani 1 1 d . . . . .
H88A H 0.7104 0.0846 0.0538 0.161 Uiso 1 1 calc R U . . .
H88B H 0.7560 0.0628 0.0209 0.161 Uiso 1 1 calc R U . . .
H88C H 0.6853 0.0859 -0.0070 0.161 Uiso 1 1 calc R U . . .
C89 C 0.4957(6) 0.0274(5) 0.1052(4) 0.1096(16) Uani 1 1 d . . . . .
C90 C 0.5518(6) -0.0065(5) 0.0953(4) 0.1096(16) Uani 1 1 d . . . . .
H90A H 0.5448 -0.0108 0.0585 0.164 Uiso 1 1 calc R U . . .
H90B H 0.5582 -0.0536 0.1108 0.164 Uiso 1 1 calc R U . . .
H90C H 0.5889 0.0227 0.1100 0.164 Uiso 1 1 calc R U . . .
C91 C 0.4420(6) -0.0164(5) 0.0708(4) 0.1096(16) Uani 1 1 d . . . . .
H91A H 0.4053 -0.0134 0.0834 0.164 Uiso 1 1 calc R U . . .
H91B H 0.4552 -0.0659 0.0710 0.164 Uiso 1 1 calc R U . . .
H91C H 0.4314 0.0021 0.0360 0.164 Uiso 1 1 calc R U . . .
C92 C 0.4950(6) 0.0155(5) 0.1594(4) 0.1096(16) Uani 1 1 d . . . . .
H92A H 0.5319 0.0379 0.1828 0.164 Uiso 1 1 calc R U . . .
H92B H 0.4958 -0.0354 0.1663 0.164 Uiso 1 1 calc R U . . .
H92C H 0.4570 0.0363 0.1643 0.164 Uiso 1 1 calc R U . . .
C93 C 0.1616(6) 0.2972(9) 0.1270(6) 0.141(4) Uani 1 1 d . . . . .
C94 C 0.1225(6) 0.2585(9) 0.1490(6) 0.141(4) Uani 1 1 d . . . . .
C95 C 0.6182(7) 0.2517(9) 0.1375(5) 0.130(3) Uani 1 1 d . . . . .
C96 C 0.6554(7) 0.2110(9) 0.1590(5) 0.130(3) Uani 1 1 d . . . . .
C97 C 0.3246(8) 0.6352(6) 0.1028(7) 0.152(6) Uani 1 1 d D . . . .
H97A H 0.2809 0.6493 0.0872 0.228 Uiso 1 1 calc R U . . .
H97B H 0.3360 0.6437 0.1395 0.228 Uiso 1 1 calc R U . . .
H97C H 0.3520 0.6630 0.0880 0.228 Uiso 1 1 calc R U . . .
C98 C 0.4380(4) 0.4723(7) 0.2268(5) 0.103(3) Uani 1 1 d D . . . .
H98 H 0.4401 0.4230 0.2210 0.123 Uiso 1 1 calc R U . . .
C99 C 0.4358(9) 0.5701(8) 0.2827(8) 0.172(7) Uani 1 1 d . . . . .
H99A H 0.4664 0.5853 0.3143 0.258 Uiso 1 1 calc R U . . .
H99B H 0.3934 0.5797 0.2845 0.258 Uiso 1 1 calc R U . . .
H99C H 0.4429 0.5962 0.2540 0.258 Uiso 1 1 calc R U . . .
C100 C 0.4454(6) 0.4438(9) 0.3144(6) 0.141(5) Uani 1 1 d . . . . .
H10A H 0.4041 0.4406 0.3201 0.211 Uiso 1 1 calc R U . . .
H10B H 0.4764 0.4592 0.3457 0.211 Uiso 1 1 calc R U . . .
H10C H 0.4572 0.3973 0.3044 0.211 Uiso 1 1 calc R U . . .
C101 C 0.2472(6) 0.3964(6) -0.1094(4) 0.129(5) Uani 1 1 d D . . . .
H10D H 0.2087 0.4246 -0.1180 0.193 Uiso 1 1 calc R U . . .
H10E H 0.2750 0.4139 -0.1285 0.193 Uiso 1 1 calc R U . . .
H10F H 0.2369 0.3467 -0.1181 0.193 Uiso 1 1 calc R U . . .
C102 C 0.3410(5) 0.2052(8) -0.0285(4) 0.113(4) Uani 1 1 d D . . . .
H102 H 0.3490 0.2036 0.0074 0.136 Uiso 1 1 calc R U . . .
C103 C 0.3117(9) 0.1462(9) -0.1106(6) 0.168(7) Uani 1 1 d . . . . .
H10G H 0.2714 0.1249 -0.1287 0.252 Uiso 1 1 calc R U . . .
H10H H 0.3454 0.1214 -0.1199 0.252 Uiso 1 1 calc R U . . .
H10I H 0.3118 0.1962 -0.1200 0.252 Uiso 1 1 calc R U . . .
C104 C 0.3207(7) 0.0832(7) -0.0261(7) 0.134(4) Uani 1 1 d . . . . .
H10J H 0.3615 0.0791 -0.0003 0.201 Uiso 1 1 calc R U . . .
H10K H 0.3122 0.0399 -0.0466 0.201 Uiso 1 1 calc R U . . .
H10L H 0.2880 0.0900 -0.0093 0.201 Uiso 1 1 calc R U . . .
C81 C 0.8161(16) 0.4197(16) 0.2237(11) 0.148(4) Uani 0.5 1 d D . P A 1
C82 C 0.8504(13) 0.3560(19) 0.2092(10) 0.148(4) Uani 0.5 1 d D . P A 1
H82A H 0.8929 0.3530 0.2327 0.221 Uiso 0.5 1 calc R U P A 1
H82B H 0.8275 0.3124 0.2112 0.221 Uiso 0.5 1 calc R U P A 1
H82C H 0.8528 0.3621 0.1744 0.221 Uiso 0.5 1 calc R U P A 1
C83 C 0.8159(12) 0.401(2) 0.2779(9) 0.148(4) Uani 0.5 1 d D . P A 1
H83A H 0.8589 0.4015 0.3005 0.221 Uiso 0.5 1 calc R U P A 1
H83B H 0.7905 0.4350 0.2898 0.221 Uiso 0.5 1 calc R U P A 1
H83C H 0.7983 0.3531 0.2781 0.221 Uiso 0.5 1 calc R U P A 1
C84 C 0.8555(12) 0.4866(18) 0.2209(10) 0.148(4) Uani 0.5 1 d D . P A 1
H84A H 0.8964 0.4831 0.2465 0.221 Uiso 0.5 1 calc R U P A 1
H84B H 0.8612 0.4900 0.1870 0.221 Uiso 0.5 1 calc R U P A 1
H84C H 0.8335 0.5288 0.2275 0.221 Uiso 0.5 1 calc R U P A 1
C77 C 0.8158(15) 0.3953(15) 0.2209(11) 0.148(4) Uani 0.5 1 d D . P A 2
C78 C 0.8035(12) 0.3336(18) 0.2534(10) 0.148(4) Uani 0.5 1 d D . P A 2
H78A H 0.7866 0.2931 0.2313 0.221 Uiso 0.5 1 calc R U P A 2
H78B H 0.8429 0.3198 0.2784 0.221 Uiso 0.5 1 calc R U P A 2
H78C H 0.7733 0.3485 0.2710 0.221 Uiso 0.5 1 calc R U P A 2
C79 C 0.8420(12) 0.4554(17) 0.2587(10) 0.148(4) Uani 0.5 1 d D . P A 2
H79A H 0.8508 0.4966 0.2403 0.221 Uiso 0.5 1 calc R U P A 2
H79B H 0.8111 0.4683 0.2763 0.221 Uiso 0.5 1 calc R U P A 2
H79C H 0.8807 0.4397 0.2837 0.221 Uiso 0.5 1 calc R U P A 2
C80 C 0.8654(12) 0.379(2) 0.1925(11) 0.148(4) Uani 0.5 1 d D . P A 2
H80A H 0.8501 0.3407 0.1680 0.221 Uiso 0.5 1 calc R U P A 2
H80B H 0.8725 0.4215 0.1745 0.221 Uiso 0.5 1 calc R U P A 2
H80C H 0.9049 0.3646 0.2171 0.221 Uiso 0.5 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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 O4 92.3(3) . . ?
O1 Mn1 O13 85.5(2) . . ?
O2 Mn1 O1 88.9(3) . . ?
O2 Mn1 O3 89.1(3) . . ?
O2 Mn1 O4 177.7(3) . . ?
O2 Mn1 O13 98.1(2) . . ?
O3 Mn1 O1 176.5(3) . . ?
O3 Mn1 O4 89.6(3) . . ?
O3 Mn1 O13 97.7(2) . . ?
O4 Mn1 O13 83.9(2) . . ?
O5 Mn4 O4 91.95(18) . . ?
O5 Mn4 O13 97.00(18) . . ?
O5 Mn4 O18 175.4(3) . . ?
O5 Mn4 O12 93.4(2) . . ?
O5 Mn4 O17 96.4(2) . . ?
O13 Mn4 O4 72.0(2) . . ?
O13 Mn4 O18 79.4(3) . . ?
O13 Mn4 O17 115.6(2) . . ?
O18 Mn4 O4 89.7(3) . . ?
O18 Mn4 O17 82.7(3) . . ?
O12 Mn4 O4 84.5(3) . . ?
O12 Mn4 O13 154.5(3) . . ?
O12 Mn4 O18 91.0(4) . . ?
O12 Mn4 O17 86.1(3) . . ?
O17 Mn4 O4 167.7(3) . . ?
O8 Mn3 O13 99.68(18) . . ?
O8 Mn3 O15 176.4(3) . . ?
O8 Mn3 O11 90.5(3) . . ?
O8 Mn3 O16 99.6(2) . . ?
O13 Mn3 O16 122.2(2) . . ?
O15 Mn3 O13 76.7(3) . . ?
O15 Mn3 O16 82.8(3) . . ?
O11 Mn3 O13 153.8(3) . . ?
O11 Mn3 O15 92.6(3) . . ?
O11 Mn3 O16 79.0(3) . . ?
O5 Mn2 Mn5 132.35(13) . 3_665 ?
O5 Mn2 O14 94.20(17) . . ?
O5 Mn2 N3 91.3(3) . . ?
O6 Mn2 Mn5 87.75(13) . 3_665 ?
O6 Mn2 O5 90.13(18) . . ?
O6 Mn2 O7 90.06(18) . . ?
O6 Mn2 O8 177.69(18) . . ?
O6 Mn2 O14 83.80(17) . . ?
O6 Mn2 N3 90.3(2) . . ?
O7 Mn2 Mn5 45.36(12) . 3_665 ?
O7 Mn2 O5 177.69(18) . . ?
O7 Mn2 O8 89.81(17) . . ?
O7 Mn2 O14 83.53(17) . . ?
O7 Mn2 N3 91.0(3) . . ?
O8 Mn2 Mn5 90.52(12) . 3_665 ?
O8 Mn2 O5 89.91(17) . . ?
O8 Mn2 O14 93.90(17) . . ?
O8 Mn2 N3 92.0(2) . . ?
O14 Mn2 Mn5 38.26(12) . 3_665 ?
O14 Mn2 N3 172.0(3) . . ?
N3 Mn2 Mn5 136.3(2) . 3_665 ?
O6 Mn5 Mn5 85.86(11) . 3_665 ?
O6 Mn5 O7 172.56(15) . 3_665 ?
O6 Mn5 O17 95.85(16) . . ?
O6 Mn5 O16 88.25(15) . 3_665 ?
O7 Mn5 Mn5 86.81(11) 3_665 3_665 ?
O7 Mn5 O17 90.11(15) 3_665 . ?
O7 Mn5 O16 95.51(14) 3_665 3_665 ?
O17 Mn5 Mn5 133.21(14) . 3_665 ?
O17 Mn5 O16 96.66(16) . 3_665 ?
O14 Mn5 Mn5 41.20(12) . 3_665 ?
O14 Mn5 Mn5 41.07(12) 3_665 3_665 ?
O14 Mn5 O6 77.74(16) . . ?
O14 Mn5 O6 95.92(16) 3_665 . ?
O14 Mn5 O7 97.51(16) . 3_665 ?
O14 Mn5 O7 77.65(16) 3_665 3_665 ?
O14 Mn5 O17 166.28(18) 3_665 . ?
O14 Mn5 O17 93.37(18) . . ?
O14 Mn5 O14 82.27(18) . 3_665 ?
O14 Mn5 O16 90.74(15) 3_665 3_665 ?
O14 Mn5 O16 163.54(17) . 3_665 ?
O16 Mn5 Mn5 130.12(11) 3_665 3_665 ?
C6 O1 Mn1 121.8(5) . . ?
C13 O2 Mn1 121.8(6) . . ?
C20 O3 Mn1 123.2(6) . . ?
Mn1 O4 Mn4 98.8(2) . . ?
C27 O4 Mn1 119.4(5) . . ?
C27 O4 Mn4 140.8(5) . . ?
Mn2 O5 Mn4 118.58(19) . . ?
C50 O5 Mn4 124.0(4) . . ?
C50 O5 Mn2 117.4(4) . . ?
Mn2 O6 Mn5 97.35(18) . . ?
C57 O6 Mn2 122.7(3) . . ?
C57 O6 Mn5 139.9(3) . . ?
Mn2 O7 Mn5 97.57(18) . 3_665 ?
C64 O7 Mn2 121.5(3) . . ?
C64 O7 Mn5 140.7(3) . 3_665 ?
Mn2 O8 Mn3 113.5(2) . . ?
C71 O8 Mn3 127.1(3) . . ?
C71 O8 Mn2 119.4(3) . . ?
Mn1 O13 Mn4 99.7(2) . . ?
Mn1 O13 Mn3 102.3(2) . . ?
Mn3 O13 Mn4 128.4(2) . . ?
C97 O18 Mn4 138.0(10) . . ?
C98 O12 Mn4 129.4(7) . . ?
C101 O15 Mn3 131.8(9) . . ?
C102 O11 Mn3 125.5(8) . . ?
Mn4 O17 Mn5 107.5(3) . . ?
Mn5 O14 Mn2 101.07(18) 3_665 . ?
Mn5 O14 Mn2 100.61(19) . . ?
Mn5 O14 Mn5 97.73(18) . 3_665 ?
Mn3 O16 Mn5 104.0(2) . 3_665 ?
C95 N3 Mn2 172.6(9) . . ?
C98 N5 C99 115.9(13) . . ?
C98 N5 C100 121.7(11) . . ?
C100 N5 C99 121.7(12) . . ?
C103 N6 C102 115.3(11) . . ?
C104 N6 C102 112.2(11) . . ?
C104 N6 C103 132.3(12) . . ?
C2 C1 C28 115.7(6) . . ?
C6 C1 C2 119.6(6) . . ?
C6 C1 C28 124.5(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(7) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 C29 117.8(8) . . ?
C4 C3 C29 123.6(7) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(7) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 C7 120.0(7) . . ?
C6 C5 C7 119.2(8) . . ?
O1 C6 C1 121.0(6) . . ?
O1 C6 C5 120.8(7) . . ?
C5 C6 C1 118.2(7) . . ?
C5 C7 H7A 109.2 . . ?
C5 C7 H7B 109.2 . . ?
C5 C7 C8 112.2(8) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C9 C8 C7 114.9(12) . . ?
C13 C8 C7 123.3(9) . . ?
C13 C8 C9 121.7(13) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.1(13) . . ?
C10 C9 H9 121.4 . . ?
C9 C10 C33 121.0(14) . . ?
C11 C10 C9 120.8(11) . . ?
C11 C10 C33 118.2(13) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.3(13) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 118.0(13) . . ?
C11 C12 C14 121.3(12) . . ?
C13 C12 C14 120.7(9) . . ?
O2 C13 C8 118.8(10) . . ?
O2 C13 C12 121.1(12) . . ?
C8 C13 C12 120.1(11) . . ?
C12 C14 H14A 109.8 . . ?
C12 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 C12 109.5(8) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C16 C15 C14 122.5(11) . . ?
C20 C15 C14 119.9(10) . . ?
C20 C15 C16 117.5(14) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 C15 123.2(12) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 118.1(10) . . ?
C16 C17 C37 128.8(11) . . ?
C18 C17 C37 113.0(13) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.4(14) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 121.1(11) . . ?
C18 C19 C21 118.0(13) . . ?
C20 C19 C21 120.9(9) . . ?
O3 C20 C15 116.3(12) . . ?
O3 C20 C19 122.0(10) . . ?
C19 C20 C15 121.6(10) . . ?
C19 C21 H21A 109.3 . . ?
C19 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C19 111.4(8) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 C27 119.4(7) . . ?
C27 C22 C21 120.1(7) . . ?
C22 C23 H23 118.4 . . ?
C22 C23 C24 123.2(7) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C41 120.3(7) . . ?
C25 C24 C23 117.9(6) . . ?
C25 C24 C41 121.8(8) . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.6(6) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 118.4(6) . . ?
C25 C26 C28 116.6(6) . . ?
C27 C26 C28 125.0(6) . . ?
O4 C27 C22 120.4(7) . . ?
O4 C27 C26 121.1(6) . . ?
C26 C27 C22 118.6(6) . . ?
C1 C28 H28 105.6 . . ?
C26 C28 C1 108.1(6) . . ?
C26 C28 H28 105.6 . . ?
C26 C28 C72 117.4(7) . . ?
C72 C28 C1 113.5(6) . . ?
C72 C28 H28 105.6 . . ?
C3 C29 C30 107.8(8) . . ?
C31 C29 C3 113.9(9) . . ?
C31 C29 C30 106.8(10) . . ?
C31 C29 C32 112.8(10) . . ?
C32 C29 C3 109.6(8) . . ?
C32 C29 C30 105.4(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C33 C35 113.3(15) . . ?
C10 C33 C36 113.0(16) . . ?
C34 C33 C10 114.6(16) . . ?
C34 C33 C35 106.9(17) . . ?
C34 C33 C36 100.3(17) . . ?
C36 C33 C35 107.9(15) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C37 C38 105.0(14) . . ?
C39 C37 C17 112.1(10) . . ?
C39 C37 C38 106.1(11) . . ?
C40 C37 C17 111.3(10) . . ?
C40 C37 C38 111.0(13) . . ?
C40 C37 C39 111.0(17) . . ?
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 . . ?
C24 C41 C43 103.9(9) . . ?
C42 C41 C24 109.9(9) . . ?
C42 C41 C43 101.6(10) . . ?
C44 C41 C24 112.7(8) . . ?
C44 C41 C42 117.1(11) . . ?
C44 C41 C43 110.4(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 118.6(5) . . ?
C46 C45 C72 122.8(5) . . ?
C50 C45 C72 118.4(5) . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C47 122.2(6) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C73 118.4(6) . . ?
C48 C47 C46 117.2(6) . . ?
C48 C47 C73 124.3(6) . . ?
C47 C48 H48 118.2 . . ?
C47 C48 C49 123.6(6) . . ?
C49 C48 H48 118.2 . . ?
C48 C49 C50 116.9(6) . . ?
C48 C49 C51 120.7(6) . . ?
C50 C49 C51 122.3(6) . . ?
O5 C50 C45 120.0(5) . . ?
O5 C50 C49 118.6(5) . . ?
C45 C50 C49 121.4(5) . . ?
C49 C51 H51A 109.0 . . ?
C49 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 C49 112.9(5) . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C53 C52 C51 121.3(7) . . ?
C57 C52 C51 121.7(6) . . ?
C57 C52 C53 116.9(7) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.7(8) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 C81 115.0(14) . . ?
C53 C54 C77 120.8(13) . . ?
C55 C54 C53 118.0(8) . . ?
C55 C54 C81 126.0(14) . . ?
C55 C54 C77 120.8(13) . . ?
C54 C55 H55 118.3 . . ?
C54 C55 C56 123.4(8) . . ?
C56 C55 H55 118.3 . . ?
C55 C56 C57 118.8(7) . . ?
C55 C56 C58 120.5(7) . . ?
C57 C56 C58 120.6(6) . . ?
O6 C57 C52 119.3(6) . . ?
O6 C57 C56 119.7(6) . . ?
C52 C57 C56 121.0(6) . . ?
C56 C58 H58A 109.1 . . ?
C56 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 C56 112.6(5) . . ?
C59 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C60 C59 C58 119.7(6) . . ?
C60 C59 C64 120.6(6) . . ?
C64 C59 C58 119.5(5) . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.8(7) . . ?
C61 C60 H60 119.1 . . ?
C60 C61 C85 119.7(7) . . ?
C62 C61 C60 116.6(7) . . ?
C62 C61 C85 123.7(6) . . ?
C61 C62 H62 118.5 . . ?
C61 C62 C63 122.9(6) . . ?
C63 C62 H62 118.5 . . ?
C62 C63 C65 121.0(6) . . ?
C64 C63 C62 118.5(6) . . ?
C64 C63 C65 120.5(6) . . ?
O7 C64 C59 120.7(5) . . ?
O7 C64 C63 119.8(6) . . ?
C63 C64 C59 119.5(6) . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 C63 110.9(5) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C67 C66 C65 119.5(6) . . ?
C67 C66 C71 119.1(6) . . ?
C71 C66 C65 121.4(5) . . ?
C66 C67 H67 119.1 . . ?
C66 C67 C68 121.8(6) . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C89 119.4(7) . . ?
C69 C68 C67 117.1(5) . . ?
C69 C68 C89 123.4(7) . . ?
C68 C69 H69 118.3 . . ?
C70 C69 C68 123.5(6) . . ?
C70 C69 H69 118.3 . . ?
C69 C70 C71 117.8(6) . . ?
C69 C70 C72 123.1(5) . . ?
C71 C70 C72 119.0(5) . . ?
O8 C71 C66 120.1(5) . . ?
O8 C71 C70 119.2(5) . . ?
C66 C71 C70 120.7(5) . . ?
C28 C72 C45 110.9(5) . . ?
C28 C72 H72 107.8 . . ?
C45 C72 H72 107.8 . . ?
C70 C72 C28 113.2(5) . . ?
C70 C72 C45 109.2(5) . . ?
C70 C72 H72 107.8 . . ?
C74 C73 C47 109.6(7) . . ?
C75 C73 C47 110.9(6) . . ?
C75 C73 C74 109.3(8) . . ?
C76 C73 C47 109.7(6) . . ?
C76 C73 C74 109.8(7) . . ?
C76 C73 C75 107.4(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C86 C85 C61 112.4(8) . . ?
C86 C85 C87 109.4(9) . . ?
C86 C85 C88 108.2(9) . . ?
C87 C85 C61 106.9(7) . . ?
C88 C85 C61 111.2(7) . . ?
C88 C85 C87 108.8(9) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C68 C89 C91 107.5(8) . . ?
C90 C89 C68 116.7(9) . . ?
C90 C89 C91 101.5(9) . . ?
C90 C89 C92 111.4(9) . . ?
C92 C89 C68 111.5(8) . . ?
C92 C89 C91 107.3(10) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N1 C93 C94 174(2) . . ?
N2 C94 C93 174(2) . . ?
C96 C95 N3 172.9(18) . . ?
C95 C96 N4 144(2) . . ?
O18 C97 H97A 109.5 . . ?
O18 C97 H97B 109.5 . . ?
O18 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O12 C98 N5 125.8(11) . . ?
O12 C98 H98 117.1 . . ?
N5 C98 H98 117.1 . . ?
N5 C99 H99A 109.5 . . ?
N5 C99 H99B 109.5 . . ?
N5 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N5 C100 H10A 109.5 . . ?
N5 C100 H10B 109.5 . . ?
N5 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O15 C101 H10D 109.5 . . ?
O15 C101 H10E 109.5 . . ?
O15 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O11 C102 N6 123.5(10) . . ?
O11 C102 H102 118.3 . . ?
N6 C102 H102 118.3 . . ?
N6 C103 H10G 109.5 . . ?
N6 C103 H10H 109.5 . . ?
N6 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N6 C104 H10J 109.5 . . ?
N6 C104 H10K 109.5 . . ?
N6 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C54 C81 C82 105(2) . . ?
C54 C81 C83 114(2) . . ?
C54 C81 C84 113.6(19) . . ?
C82 C81 C84 107(3) . . ?
C83 C81 C82 102(2) . . ?
C83 C81 C84 114(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C54 C77 C80 114(2) . . ?
C78 C77 C54 108(2) . . ?
C78 C77 C80 114(3) . . ?
C79 C77 C54 108(2) . . ?
C79 C77 C78 105(3) . . ?
C79 C77 C80 107(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
Mn1 O1 1.929(7) . ?
Mn1 O2 1.910(6) . ?
Mn1 O3 1.925(7) . ?
Mn1 O4 1.942(6) . ?
Mn1 O13 2.140(5) . ?
Mn4 O4 2.425(6) . ?
Mn4 O5 2.113(4) . ?
Mn4 O13 2.214(6) . ?
Mn4 O18 2.220(7) . ?
Mn4 O12 2.154(9) . ?
Mn4 O17 2.262(4) . ?
Mn3 O8 2.104(4) . ?
Mn3 O13 2.212(6) . ?
Mn3 O15 2.198(7) . ?
Mn3 O11 2.116(9) . ?
Mn3 O16 2.219(4) . ?
Mn2 Mn5 3.1655(15) 3_665 ?
Mn2 O5 1.953(4) . ?
Mn2 O6 1.912(4) . ?
Mn2 O7 1.925(4) . ?
Mn2 O8 1.934(4) . ?
Mn2 O14 2.102(4) . ?
Mn2 N3 2.336(8) . ?
Mn5 Mn5 3.005(2) 3_665 ?
Mn5 O6 2.272(4) . ?
Mn5 O7 2.272(4) 3_665 ?
Mn5 O17 2.291(7) . ?
Mn5 O14 1.997(4) 3_665 ?
Mn5 O14 1.992(4) . ?
Mn5 O16 2.321(7) 3_665 ?
O1 C6 1.365(9) . ?
O2 C13 1.330(13) . ?
O3 C20 1.390(13) . ?
O4 C27 1.349(9) . ?
O5 C50 1.380(7) . ?
O6 C57 1.356(8) . ?
O7 Mn5 2.272(4) 3_665 ?
O7 C64 1.366(8) . ?
O8 C71 1.375(7) . ?
O18 C97 1.377(12) . ?
O12 C98 1.176(14) . ?
O15 C101 1.415(11) . ?
O11 C102 1.125(12) . ?
O14 Mn5 1.997(4) 3_665 ?
O16 Mn5 2.321(7) 3_665 ?
N1 C93 1.28(3) . ?
N2 C94 1.22(2) . ?
N3 C95 1.305(18) . ?
N4 C96 1.33(3) . ?
N5 C98 1.364(12) . ?
N5 C99 1.482(18) . ?
N5 C100 1.41(2) . ?
N6 C102 1.454(15) . ?
N6 C103 1.423(19) . ?
N6 C104 1.384(16) . ?
C1 C2 1.428(10) . ?
C1 C6 1.415(10) . ?
C1 C28 1.537(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(10) . ?
C3 C4 1.387(13) . ?
C3 C29 1.569(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(14) . ?
C5 C6 1.406(11) . ?
C5 C7 1.511(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.581(17) . ?
C8 C9 1.430(13) . ?
C8 C13 1.387(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(14) . ?
C10 C11 1.382(15) . ?
C10 C33 1.473(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(13) . ?
C12 C13 1.418(15) . ?
C12 C14 1.496(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.472(17) . ?
C15 C16 1.412(16) . ?
C15 C20 1.398(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.38(2) . ?
C17 C18 1.464(17) . ?
C17 C37 1.555(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(16) . ?
C19 C20 1.40(2) . ?
C19 C21 1.531(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.509(12) . ?
C22 C23 1.387(12) . ?
C22 C27 1.429(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(12) . ?
C24 C25 1.378(10) . ?
C24 C41 1.550(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.423(9) . ?
C26 C27 1.428(10) . ?
C26 C28 1.527(12) . ?
C28 H28 1.0000 . ?
C28 C72 1.532(10) . ?
C29 C30 1.574(17) . ?
C29 C31 1.424(16) . ?
C29 C32 1.483(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.45(3) . ?
C33 C35 1.59(3) . ?
C33 C36 1.54(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.58(2) . ?
C37 C39 1.53(2) . ?
C37 C40 1.49(2) . ?
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 C42 1.514(14) . ?
C41 C43 1.593(15) . ?
C41 C44 1.491(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.371(9) . ?
C45 C50 1.407(8) . ?
C45 C72 1.533(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.412(9) . ?
C47 C48 1.376(10) . ?
C47 C73 1.542(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(9) . ?
C49 C50 1.408(8) . ?
C49 C51 1.511(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.498(11) . ?
C52 C53 1.421(11) . ?
C52 C57 1.405(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.413(14) . ?
C54 C55 1.360(13) . ?
C54 C81 1.51(3) . ?
C54 C77 1.55(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.368(11) . ?
C56 C57 1.414(10) . ?
C56 C58 1.519(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.519(9) . ?
C59 C60 1.351(10) . ?
C59 C64 1.403(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.430(10) . ?
C61 C62 1.371(11) . ?
C61 C85 1.557(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.408(10) . ?
C63 C64 1.395(8) . ?
C63 C65 1.542(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.534(9) . ?
C66 C67 1.389(9) . ?
C66 C71 1.408(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.415(10) . ?
C68 C69 1.392(9) . ?
C68 C89 1.527(11) . ?
C69 H69 0.9500 . ?
C69 C70 1.390(8) . ?
C70 C71 1.415(8) . ?
C70 C72 1.522(8) . ?
C72 H72 1.0000 . ?
C73 C74 1.542(14) . ?
C73 C75 1.529(12) . ?
C73 C76 1.522(12) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C85 C86 1.500(16) . ?
C85 C87 1.554(15) . ?
C85 C88 1.513(14) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.500(17) . ?
C89 C91 1.535(18) . ?
C89 C92 1.512(16) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.40(2) . ?
C95 C96 1.16(2) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H102 0.9500 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C81 C82 1.541(19) . ?
C81 C83 1.535(19) . ?
C81 C84 1.555(19) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C77 C78 1.541(19) . ?
C77 C79 1.535(19) . ?
C77 C80 1.563(19) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
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 O1 C6 C1 -90.4(8) . . . . ?
Mn1 O1 C6 C5 90.7(9) . . . . ?
Mn1 O2 C13 C8 -89.9(12) . . . . ?
Mn1 O2 C13 C12 88.2(11) . . . . ?
Mn1 O3 C20 C15 -95.5(9) . . . . ?
Mn1 O3 C20 C19 88.1(13) . . . . ?
Mn1 O4 C27 C22 -92.3(8) . . . . ?
Mn1 O4 C27 C26 89.1(7) . . . . ?
Mn4 O4 C27 C22 73.3(10) . . . . ?
Mn4 O4 C27 C26 -105.3(9) . . . . ?
Mn4 O5 C50 C45 88.3(6) . . . . ?
Mn4 O5 C50 C49 -91.3(6) . . . . ?
Mn4 O12 C98 N5 -168.2(7) . . . . ?
Mn3 O8 C71 C66 91.2(6) . . . . ?
Mn3 O8 C71 C70 -89.4(6) . . . . ?
Mn3 O11 C102 N6 172.4(7) . . . . ?
Mn2 O5 C50 C45 -91.2(6) . . . . ?
Mn2 O5 C50 C49 89.2(6) . . . . ?
Mn2 O6 C57 C52 -89.2(6) . . . . ?
Mn2 O6 C57 C56 89.2(6) . . . . ?
Mn2 O7 C64 C59 -89.9(6) . . . . ?
Mn2 O7 C64 C63 89.0(6) . . . . ?
Mn2 O8 C71 C66 -88.8(5) . . . . ?
Mn2 O8 C71 C70 90.7(5) . . . . ?
Mn5 O6 C57 C52 92.8(7) . . . . ?
Mn5 O6 C57 C56 -88.8(7) . . . . ?
Mn5 O7 C64 C59 84.1(7) 3_665 . . . ?
Mn5 O7 C64 C63 -97.0(6) 3_665 . . . ?
C1 C2 C3 C4 0.9(13) . . . . ?
C1 C2 C3 C29 -178.8(8) . . . . ?
C1 C28 C72 C45 -176.3(6) . . . . ?
C1 C28 C72 C70 -53.2(8) . . . . ?
C2 C1 C6 O1 -178.0(7) . . . . ?
C2 C1 C6 C5 0.9(11) . . . . ?
C2 C1 C28 C26 -92.3(8) . . . . ?
C2 C1 C28 C72 135.6(7) . . . . ?
C2 C3 C4 C5 -0.1(15) . . . . ?
C2 C3 C29 C30 -59.7(11) . . . . ?
C2 C3 C29 C31 -178.1(11) . . . . ?
C2 C3 C29 C32 54.5(13) . . . . ?
C3 C4 C5 C6 -0.2(16) . . . . ?
C3 C4 C5 C7 -178.9(9) . . . . ?
C4 C3 C29 C30 120.6(11) . . . . ?
C4 C3 C29 C31 2.2(16) . . . . ?
C4 C3 C29 C32 -125.2(12) . . . . ?
C4 C5 C6 O1 178.7(9) . . . . ?
C4 C5 C6 C1 -0.2(14) . . . . ?
C4 C5 C7 C8 91.3(12) . . . . ?
C5 C7 C8 C9 -86.9(11) . . . . ?
C5 C7 C8 C13 90.4(12) . . . . ?
C6 C1 C2 C3 -1.3(11) . . . . ?
C6 C1 C28 C26 83.2(9) . . . . ?
C6 C1 C28 C72 -48.9(10) . . . . ?
C6 C5 C7 C8 -87.5(10) . . . . ?
C7 C5 C6 O1 -2.5(13) . . . . ?
C7 C5 C6 C1 178.5(8) . . . . ?
C7 C8 C9 C10 178.1(9) . . . . ?
C7 C8 C13 O2 1.9(16) . . . . ?
C7 C8 C13 C12 -176.1(9) . . . . ?
C8 C9 C10 C11 -0.5(16) . . . . ?
C8 C9 C10 C33 178.6(14) . . . . ?
C9 C8 C13 O2 179.1(9) . . . . ?
C9 C8 C13 C12 1.0(17) . . . . ?
C9 C10 C11 C12 -1.5(18) . . . . ?
C9 C10 C33 C34 3(3) . . . . ?
C9 C10 C33 C35 -120.4(17) . . . . ?
C9 C10 C33 C36 116.5(17) . . . . ?
C10 C11 C12 C13 3.2(17) . . . . ?
C10 C11 C12 C14 -174.7(10) . . . . ?
C11 C10 C33 C34 -178.4(16) . . . . ?
C11 C10 C33 C35 59(2) . . . . ?
C11 C10 C33 C36 -64(2) . . . . ?
C11 C12 C13 O2 179.0(10) . . . . ?
C11 C12 C13 C8 -2.9(16) . . . . ?
C11 C12 C14 C15 82.8(12) . . . . ?
C12 C14 C15 C16 -85.7(11) . . . . ?
C12 C14 C15 C20 90.7(11) . . . . ?
C13 C8 C9 C10 0.7(17) . . . . ?
C13 C12 C14 C15 -95.1(11) . . . . ?
C14 C12 C13 O2 -3.0(16) . . . . ?
C14 C12 C13 C8 175.0(10) . . . . ?
C14 C15 C16 C17 178.4(10) . . . . ?
C14 C15 C20 O3 5.7(15) . . . . ?
C14 C15 C20 C19 -177.9(10) . . . . ?
C15 C16 C17 C18 -0.7(17) . . . . ?
C15 C16 C17 C37 178.9(11) . . . . ?
C16 C15 C20 O3 -177.8(9) . . . . ?
C16 C15 C20 C19 -1.4(16) . . . . ?
C16 C17 C18 C19 -1.1(15) . . . . ?
C16 C17 C37 C38 -9.8(17) . . . . ?
C16 C17 C37 C39 -124.6(16) . . . . ?
C16 C17 C37 C40 110.3(17) . . . . ?
C17 C18 C19 C20 1.6(16) . . . . ?
C17 C18 C19 C21 -177.7(9) . . . . ?
C18 C17 C37 C38 169.8(11) . . . . ?
C18 C17 C37 C39 55.1(15) . . . . ?
C18 C17 C37 C40 -70.0(17) . . . . ?
C18 C19 C20 O3 175.8(9) . . . . ?
C18 C19 C20 C15 -0.4(17) . . . . ?
C18 C19 C21 C22 91.2(12) . . . . ?
C19 C21 C22 C23 -83.4(12) . . . . ?
C19 C21 C22 C27 92.0(10) . . . . ?
C20 C15 C16 C17 2.0(17) . . . . ?
C20 C19 C21 C22 -88.2(11) . . . . ?
C21 C19 C20 O3 -4.9(16) . . . . ?
C21 C19 C20 C15 178.9(9) . . . . ?
C21 C22 C23 C24 177.4(8) . . . . ?
C21 C22 C27 O4 3.1(12) . . . . ?
C21 C22 C27 C26 -178.3(7) . . . . ?
C22 C23 C24 C25 0.5(13) . . . . ?
C22 C23 C24 C41 179.4(10) . . . . ?
C23 C22 C27 O4 178.5(8) . . . . ?
C23 C22 C27 C26 -2.9(12) . . . . ?
C23 C24 C25 C26 -2.1(12) . . . . ?
C23 C24 C41 C42 46.0(14) . . . . ?
C23 C24 C41 C43 -62.0(12) . . . . ?
C23 C24 C41 C44 178.5(11) . . . . ?
C24 C25 C26 C27 1.2(10) . . . . ?
C24 C25 C26 C28 -176.3(7) . . . . ?
C25 C24 C41 C42 -135.2(10) . . . . ?
C25 C24 C41 C43 116.8(10) . . . . ?
C25 C24 C41 C44 -2.7(15) . . . . ?
C25 C26 C27 O4 180.0(6) . . . . ?
C25 C26 C27 C22 1.4(10) . . . . ?
C25 C26 C28 C1 89.4(7) . . . . ?
C25 C26 C28 C72 -140.6(6) . . . . ?
C26 C28 C72 C45 56.3(8) . . . . ?
C26 C28 C72 C70 179.4(6) . . . . ?
C27 C22 C23 C24 2.0(14) . . . . ?
C27 C26 C28 C1 -87.9(8) . . . . ?
C27 C26 C28 C72 42.1(10) . . . . ?
C28 C1 C2 C3 174.5(8) . . . . ?
C28 C1 C6 O1 6.6(12) . . . . ?
C28 C1 C6 C5 -174.4(8) . . . . ?
C28 C26 C27 O4 -2.8(11) . . . . ?
C28 C26 C27 C22 178.6(7) . . . . ?
C29 C3 C4 C5 179.5(10) . . . . ?
C33 C10 C11 C12 179.4(14) . . . . ?
C37 C17 C18 C19 179.2(10) . . . . ?
C41 C24 C25 C26 179.0(8) . . . . ?
C45 C46 C47 C48 1.5(10) . . . . ?
C45 C46 C47 C73 -178.9(7) . . . . ?
C46 C45 C50 O5 179.9(5) . . . . ?
C46 C45 C50 C49 -0.5(9) . . . . ?
C46 C45 C72 C28 45.1(8) . . . . ?
C46 C45 C72 C70 -80.3(7) . . . . ?
C46 C47 C48 C49 -1.8(11) . . . . ?
C46 C47 C73 C74 -64.5(9) . . . . ?
C46 C47 C73 C75 174.7(8) . . . . ?
C46 C47 C73 C76 56.2(9) . . . . ?
C47 C48 C49 C50 0.9(11) . . . . ?
C47 C48 C49 C51 -176.8(7) . . . . ?
C48 C47 C73 C74 115.1(9) . . . . ?
C48 C47 C73 C75 -5.7(12) . . . . ?
C48 C47 C73 C76 -124.3(8) . . . . ?
C48 C49 C50 O5 179.9(6) . . . . ?
C48 C49 C50 C45 0.2(9) . . . . ?
C48 C49 C51 C52 85.0(8) . . . . ?
C49 C51 C52 C53 -88.2(8) . . . . ?
C49 C51 C52 C57 88.0(8) . . . . ?
C50 C45 C46 C47 -0.4(9) . . . . ?
C50 C45 C72 C28 -139.6(6) . . . . ?
C50 C45 C72 C70 95.0(6) . . . . ?
C50 C49 C51 C52 -92.6(8) . . . . ?
C51 C49 C50 O5 -2.4(9) . . . . ?
C51 C49 C50 C45 177.9(6) . . . . ?
C51 C52 C53 C54 174.9(8) . . . . ?
C51 C52 C57 O6 4.0(9) . . . . ?
C51 C52 C57 C56 -174.4(6) . . . . ?
C52 C53 C54 C55 1.1(15) . . . . ?
C52 C53 C54 C81 170.1(14) . . . . ?
C52 C53 C54 C77 -171.1(14) . . . . ?
C53 C52 C57 O6 -179.7(6) . . . . ?
C53 C52 C57 C56 2.0(9) . . . . ?
C53 C54 C55 C56 -1.3(15) . . . . ?
C53 C54 C81 C82 141.4(19) . . . . ?
C53 C54 C81 C83 30(3) . . . . ?
C53 C54 C81 C84 -102(2) . . . . ?
C53 C54 C77 C78 53(3) . . . . ?
C53 C54 C77 C79 -60(2) . . . . ?
C53 C54 C77 C80 -179(2) . . . . ?
C54 C55 C56 C57 1.9(12) . . . . ?
C54 C55 C56 C58 -175.8(8) . . . . ?
C55 C54 C81 C82 -51(3) . . . . ?
C55 C54 C81 C83 -162(2) . . . . ?
C55 C54 C81 C84 66(3) . . . . ?
C55 C54 C77 C78 -119(2) . . . . ?
C55 C54 C77 C79 128.2(19) . . . . ?
C55 C54 C77 C80 9(3) . . . . ?
C55 C56 C57 O6 179.5(6) . . . . ?
C55 C56 C57 C52 -2.2(9) . . . . ?
C55 C56 C58 C59 86.2(8) . . . . ?
C56 C58 C59 C60 -84.4(8) . . . . ?
C56 C58 C59 C64 91.1(7) . . . . ?
C57 C52 C53 C54 -1.4(12) . . . . ?
C57 C56 C58 C59 -91.4(7) . . . . ?
C58 C56 C57 O6 -2.8(8) . . . . ?
C58 C56 C57 C52 175.5(5) . . . . ?
C58 C59 C60 C61 174.9(7) . . . . ?
C58 C59 C64 O7 3.7(9) . . . . ?
C58 C59 C64 C63 -175.2(6) . . . . ?
C59 C60 C61 C62 0.4(12) . . . . ?
C59 C60 C61 C85 178.9(7) . . . . ?
C60 C59 C64 O7 179.3(6) . . . . ?
C60 C59 C64 C63 0.4(9) . . . . ?
C60 C61 C62 C63 -0.1(11) . . . . ?
C60 C61 C85 C86 43.6(12) . . . . ?
C60 C61 C85 C87 -76.4(11) . . . . ?
C60 C61 C85 C88 165.0(9) . . . . ?
C61 C62 C63 C64 -0.1(10) . . . . ?
C61 C62 C63 C65 -178.8(7) . . . . ?
C62 C61 C85 C86 -138.0(9) . . . . ?
C62 C61 C85 C87 102.0(10) . . . . ?
C62 C61 C85 C88 -16.6(13) . . . . ?
C62 C63 C64 O7 -178.9(5) . . . . ?
C62 C63 C64 C59 0.0(9) . . . . ?
C62 C63 C65 C66 87.0(7) . . . . ?
C63 C65 C66 C67 -87.8(7) . . . . ?
C63 C65 C66 C71 91.2(7) . . . . ?
C64 C59 C60 C61 -0.6(11) . . . . ?
C64 C63 C65 C66 -91.6(7) . . . . ?
C65 C63 C64 O7 -0.2(8) . . . . ?
C65 C63 C64 C59 178.7(5) . . . . ?
C65 C66 C67 C68 177.3(6) . . . . ?
C65 C66 C71 O8 2.5(9) . . . . ?
C65 C66 C71 C70 -176.9(5) . . . . ?
C66 C67 C68 C69 0.3(10) . . . . ?
C66 C67 C68 C89 179.8(8) . . . . ?
C67 C66 C71 O8 -178.4(5) . . . . ?
C67 C66 C71 C70 2.1(9) . . . . ?
C67 C68 C69 C70 0.9(10) . . . . ?
C67 C68 C89 C90 34.1(14) . . . . ?
C67 C68 C89 C91 -79.0(11) . . . . ?
C67 C68 C89 C92 163.7(9) . . . . ?
C68 C69 C70 C71 -0.5(9) . . . . ?
C68 C69 C70 C72 -177.1(6) . . . . ?
C69 C68 C89 C90 -146.4(9) . . . . ?
C69 C68 C89 C91 100.5(10) . . . . ?
C69 C68 C89 C92 -16.9(14) . . . . ?
C69 C70 C71 O8 179.6(5) . . . . ?
C69 C70 C71 C66 -1.0(8) . . . . ?
C69 C70 C72 C28 -41.9(8) . . . . ?
C69 C70 C72 C45 82.2(7) . . . . ?
C71 C66 C67 C68 -1.8(10) . . . . ?
C71 C70 C72 C28 141.6(6) . . . . ?
C71 C70 C72 C45 -94.4(6) . . . . ?
C72 C45 C46 C47 174.8(6) . . . . ?
C72 C45 C50 O5 4.5(8) . . . . ?
C72 C45 C50 C49 -175.9(5) . . . . ?
C72 C70 C71 O8 -3.7(8) . . . . ?
C72 C70 C71 C66 175.7(5) . . . . ?
C73 C47 C48 C49 178.7(7) . . . . ?
C85 C61 C62 C63 -178.5(8) . . . . ?
C89 C68 C69 C70 -178.6(8) . . . . ?
C99 N5 C98 O12 3.4(17) . . . . ?
C100 N5 C98 O12 174.2(11) . . . . ?
C103 N6 C102 O11 1.5(18) . . . . ?
C104 N6 C102 O11 176.6(12) . . . . ?
C81 C54 C55 C56 -169.0(16) . . . . ?
C77 C54 C55 C56 170.9(14) . . . . ?
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 0.000 0.000 0.000 1153.0 184.5 ?
2 0.500 0.500 0.500 1153.0 184.5 ?
