#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:03:59 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300700 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/02/7250277.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_7250277
loop_
_publ_author_name
'Wilson, Lucinda R. B.'
'Dalgarno, Scott J.'
'Brechin, Euan K.'
_publ_section_title
;
 Calix[4]arene-supported trigonal and square prisms of Mn and Na
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3041
_journal_page_last               3047
_journal_paper_doi               10.1039/D5CE00285K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C200.2 H256.6 Cl2 Mn6 N8 Na6 O32, 6(C2 H3 N)'
_chemical_formula_sum            'C212.2 H274.6 Cl2 Mn6 N14 Na6 O32'
_chemical_formula_weight         4071.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7181)
;
_audit_update_record
;
2025-03-12 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                91.090(2)
_cell_angle_beta                 110.5190(10)
_cell_angle_gamma                109.8950(10)
_cell_formula_units_Z            1
_cell_length_a                   17.5535(4)
_cell_length_b                   18.1099(4)
_cell_length_c                   20.5110(5)
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.81
_cell_measurement_theta_min      4.28
_cell_volume                     5670.9(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Apex 4 (Bruker)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            223893
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.488
_diffrn_reflns_theta_min         4.276
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.497
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0924 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.8246.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.608
_refine_diff_density_min         -2.087
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.661
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1405
_refine_ls_number_reflns         23081
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.666
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3792
_refine_ls_wR_factor_ref         0.4061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16910
_reflns_number_total             23081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00285k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7250276--7250277.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C212.20 H274.60 Cl2 Mn6 N14 Na6 O32'
_cod_database_code               7250277
_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   0.640
_shelx_estimated_absorpt_t_min   0.513
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C88-C86 = C89-C86 = C87-C86
 1.54 with sigma of 0.02
 N2-C102 = N2-C103
 1.45 with sigma of 0.02
 C88A-C86A = C87A-C86A = C89A-C86A = C86A-C67
 1.54 with sigma of 0.02
 C101-C103
 2.4 with sigma of 0.02
 C102-C101
 2.4 with sigma of 0.02
 C102-C103
 2.5 with sigma of 0.02
 C87A-C89A
 2.54 with sigma of 0.04
 C89A-C88A
 2.54 with sigma of 0.04
 C88A-C87A
 2.54 with sigma of 0.04
 C89-C87
 2.54 with sigma of 0.04
 C87-C88
 2.54 with sigma of 0.04
 C88-C89
 2.54 with sigma of 0.04
 C67-C86 \\sim C67-C86A
 with sigma of 0.02
 C86-C87 \\sim C86A-C87A
 with sigma of 0.02
 C86-C88 \\sim C86A-C88A
 with sigma of 0.02
 C86-C89 \\sim C86A-C89A
 with sigma of 0.02
 C67-C87 \\sim C67-C87A
 with sigma of 0.04
 C67-C88 \\sim C67-C88A
 with sigma of 0.04
 C67-C89 \\sim C67-C89A
 with sigma of 0.04
 C87-C88 \\sim C87A-C88A
 with sigma of 0.04
 C87-C89 \\sim C87A-C89A
 with sigma of 0.04
 C88-C89 \\sim C88A-C89A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C38, C39, C41, C43, C40, C42, C44
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C90, C91, C93, C95, C92, C94, C96
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N3, C105, C106, C107, O17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O18, N4, C108, C109, C110
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O15, O16, C104
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O14, N2, C101, C102, C103
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O19, N1, C98, C99, C100
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O12, C117, O9, O10, C97, O11, O13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C86, C87, C88, C89, C86A, C89A, C87A, C88A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: C86(0.8) C87(0.8) H87A(0.8) H87B(0.8) H87C(0.8) C88(0.8) H88A(0.8)
 H88B(0.8) H88C(0.8) C89(0.8) H89A(0.8) H89B(0.8) H89C(0.8) C101(0.5) H101(0.5)
 C102(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C103(0.5) H10G(0.5) H10H(0.5)
 H10I(0.5) O9(0.4) O13(0.4) O16(0.4) C29(0.333333) H29(0.333333) C39(0.5)
 H39A(0.5) H39B(0.5) H39C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C43(0.5)
 H43A(0.5) H43B(0.5) H43C(0.5) C49(0.333333) H49(0.333333) C91(0.5) H91A(0.5)
 H91B(0.5) H91C(0.5) C93(0.5) H93A(0.5) H93B(0.5) H93C(0.5) C95(0.5) H95A(0.5)
 H95B(0.5) H95C(0.5) O10(0.6) O11(0.6) O15(0.6) C28(0.6667) H28(0.6667)
 C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
 C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C50(0.6667) H50(0.6667) C92(0.5)
 H92A(0.5) H92B(0.5) H92C(0.5) C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5) C96(0.5)
 H96A(0.5) H96B(0.5) H96C(0.5) C97(0.6) C104(0.6) H10S(0.6) H10T(0.6) H10U(0.6)
 C117(0.4) C86A(0.2) C89A(0.2) H89D(0.2) H89E(0.2) H89F(0.2) C87A(0.2)
 H87D(0.2) H87E(0.2) H87F(0.2) C88A(0.2) H88D(0.2) H88E(0.2) H88F(0.2)
5.a Ternary CH refined with riding coordinates:
 C29(H29), C49(H49), C28(H28), C50(H50)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C57(H57A,H57B), C64(H64A,H64B),
 C71(H71A,H71B)
5.c Me refined with riding coordinates:
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C99(H99A,H99B,
 H99C), C100(H10A,H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I),
 C106(H10J,H10K,H10L), C107(H10M,H10N,H10O), C109(H10P,H10Q,H10R), C110(H11A,
 H11B,H11C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C40(H40A,H40B,
 H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C92(H92A,H92B,H92C), C94(H94A,
 H94B,H94C), C96(H96A,H96B,H96C), C104(H10S,H10T,H10U), C89A(H89D,H89E,H89F),
 C87A(H87D,H87E,H87F), C88A(H88D,H88E,H88F)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18), C23(H23), C25(H25),
 C52(H52), C54(H54), C59(H59), C61(H61), C66(H66), C68(H68), C73(H73), C75(H75),
  C98(H98), C101(H101), C105(H105), C108(H108)
5.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,
 H85C), C111(H11D,H11E,H11F), C113(H11G,H11H,H11I), C115(H11J,H11K,H11L)
;
_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, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.03998(7) 0.38382(6) 0.65921(5) 0.0729(3) Uani 1 1 d . . . . .
Mn2 Mn 0.21190(6) 0.68008(5) 0.60165(6) 0.0763(3) Uani 1 1 d . . . . .
Mn3 Mn 0.17751(5) 0.62919(5) 0.43419(4) 0.0589(3) Uani 1 1 d . . . . .
Cl1 Cl 0.16946(10) 0.49602(8) 0.41497(8) 0.0763(4) Uani 1 1 d . . . . .
Na1 Na 0.15891(11) 0.47327(10) 0.55822(10) 0.0566(5) Uani 1 1 d . . . . .
Na2 Na 0.02550(15) 0.74695(13) 0.51870(13) 0.0755(6) Uani 1 1 d . . . . .
Na3 Na -0.02311(11) 0.43421(10) 0.36305(8) 0.0526(4) Uani 1 1 d . . . . .
O1 O 0.1588(3) 0.4138(2) 0.6695(3) 0.0809(12) Uani 1 1 d . . . . .
O2 O 0.0110(3) 0.2813(3) 0.6048(2) 0.0737(10) Uani 1 1 d . . . . .
O3 O -0.0837(3) 0.3463(3) 0.65306(19) 0.0754(11) Uani 1 1 d . . . . .
O4 O 0.0674(3) 0.4791(3) 0.7193(3) 0.0795(12) Uani 1 1 d . . . . .
O5 O 0.1676(3) 0.6631(2) 0.6750(2) 0.0766(11) Uani 1 1 d . . . . .
O6 O 0.1764(3) 0.7698(3) 0.5837(2) 0.0820(12) Uani 1 1 d . . . . .
O7 O 0.2664(3) 0.7038(3) 0.5317(2) 0.0819(12) Uani 1 1 d . . . . .
O8 O 0.2578(3) 0.5971(2) 0.6227(3) 0.0821(13) Uani 1 1 d . . . . .
O14 O 0.0500(6) 0.8809(4) 0.5257(4) 0.136(2) Uani 1 1 d . U . . .
O17 O 0.2786(3) 0.6845(3) 0.3962(2) 0.0859(12) Uani 1 1 d . U . . .
O18 O -0.0030(4) 0.3575(4) 0.2793(4) 0.1095(16) Uani 1 1 d . U . . .
O19 O 0.2602(4) 0.4120(4) 0.5614(3) 0.1077(16) Uani 1 1 d . U . . .
N1 N 0.3779(7) 0.3868(6) 0.6215(5) 0.131(3) Uani 1 1 d . U . . .
N2 N 0.1163(6) 1.0108(5) 0.5221(4) 0.117(2) Uani 1 1 d D U . . .
N3 N 0.3514(6) 0.7178(5) 0.3254(5) 0.128(3) Uani 1 1 d . U . . .
N4 N -0.0466(7) 0.2950(6) 0.1709(5) 0.133(3) Uani 1 1 d . U . . .
C1 C 0.2732(5) 0.4512(3) 0.7875(4) 0.0794(18) Uani 1 1 d . . . . .
C2 C 0.3348(4) 0.4326(3) 0.8385(4) 0.0798(17) Uani 1 1 d . . . . .
H2 H 0.3679 0.4682 0.8818 0.096 Uiso 1 1 calc R U . . .
C3 C 0.3519(4) 0.3642(3) 0.8305(4) 0.0767(16) Uani 1 1 d . . . . .
C4 C 0.2983(4) 0.3119(3) 0.7663(3) 0.0699(14) Uani 1 1 d . . . . .
H4 H 0.3069 0.2637 0.7596 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2336(4) 0.3269(3) 0.7123(4) 0.0697(14) Uani 1 1 d . . . . .
C6 C 0.2211(4) 0.3985(3) 0.7231(4) 0.0726(15) Uani 1 1 d . . . . .
C7 C 0.1785(4) 0.2660(4) 0.6479(4) 0.0777(16) Uani 1 1 d . . . . .
H7A H 0.2137 0.2378 0.6380 0.093 Uiso 1 1 calc R U . . .
H7B H 0.1579 0.2921 0.6070 0.093 Uiso 1 1 calc R U . . .
C8 C 0.1006(4) 0.2070(4) 0.6593(3) 0.0763(16) Uani 1 1 d . . . . .
C9 C 0.1080(4) 0.1434(4) 0.6943(4) 0.086(2) Uani 1 1 d . . . . .
H9 H 0.1626 0.1367 0.7090 0.104 Uiso 1 1 calc R U . . .
C10 C 0.0403(5) 0.0883(4) 0.7094(5) 0.097(2) Uani 1 1 d . . . . .
C11 C -0.0385(4) 0.1013(4) 0.6850(4) 0.096(2) Uani 1 1 d . . . . .
H11 H -0.0875 0.0645 0.6919 0.116 Uiso 1 1 calc R U . . .
C12 C -0.0489(4) 0.1649(4) 0.6514(3) 0.0812(18) Uani 1 1 d . . . . .
C13 C 0.0208(4) 0.2198(4) 0.6383(3) 0.0746(15) Uani 1 1 d . . . . .
C14 C -0.1351(4) 0.1774(5) 0.6317(3) 0.0865(19) Uani 1 1 d . . . . .
H14A H -0.1845 0.1254 0.6173 0.104 Uiso 1 1 calc R U . . .
H14B H -0.1431 0.2075 0.5917 0.104 Uiso 1 1 calc R U . . .
C15 C -0.1335(4) 0.2235(4) 0.6954(3) 0.0789(17) Uani 1 1 d . . . . .
C16 C -0.1552(4) 0.1832(4) 0.7469(3) 0.0836(19) Uani 1 1 d . . . . .
H16 H -0.1750 0.1268 0.7397 0.100 Uiso 1 1 calc R U . . .
C17 C -0.1491(4) 0.2219(4) 0.8086(3) 0.0811(18) Uani 1 1 d . . . . .
C18 C -0.1218(3) 0.3046(4) 0.8158(3) 0.0748(16) Uani 1 1 d . . . . .
H18 H -0.1176 0.3329 0.8571 0.090 Uiso 1 1 calc R U . . .
C19 C -0.1004(4) 0.3476(4) 0.7645(3) 0.0684(14) Uani 1 1 d . . . . .
C20 C -0.1041(4) 0.3074(4) 0.7046(3) 0.0745(16) Uani 1 1 d . . . . .
C21 C -0.0633(4) 0.4378(4) 0.7784(3) 0.0726(15) Uani 1 1 d . . . . .
H21A H -0.0739 0.4586 0.7331 0.087 Uiso 1 1 calc R U . . .
H21B H -0.0929 0.4570 0.8042 0.087 Uiso 1 1 calc R U . . .
C22 C 0.0329(4) 0.4674(3) 0.8211(3) 0.0687(14) Uani 1 1 d . . . . .
C23 C 0.0624(4) 0.4749(4) 0.8949(3) 0.0675(13) Uani 1 1 d . . . . .
H23 H 0.0206 0.4640 0.9163 0.081 Uiso 1 1 calc R U . . .
C24 C 0.1511(4) 0.4979(3) 0.9379(4) 0.0727(15) Uani 1 1 d . . . . .
C25 C 0.2108(4) 0.5142(3) 0.9057(4) 0.0747(16) Uani 1 1 d . . . . .
H25 H 0.2711 0.5292 0.9343 0.090 Uiso 1 1 calc R U . . .
C26 C 0.1869(4) 0.5096(3) 0.8346(4) 0.0749(17) Uani 1 1 d . . . . .
C27 C 0.0960(5) 0.4852(3) 0.7903(3) 0.0712(15) Uani 1 1 d . . . . .
C30 C 0.4215(5) 0.3422(4) 0.8880(4) 0.090(2) Uani 1 1 d . . . . .
C31 C 0.4718(6) 0.4034(5) 0.9542(5) 0.112(3) Uani 1 1 d . . . . .
H31A H 0.5236 0.3930 0.9834 0.169 Uiso 1 1 calc R U . . .
H31B H 0.4342 0.4003 0.9807 0.169 Uiso 1 1 calc R U . . .
H31C H 0.4901 0.4567 0.9413 0.169 Uiso 1 1 calc R U . . .
C32 C 0.4870(5) 0.3327(5) 0.8567(5) 0.099(2) Uani 1 1 d . . . . .
H32A H 0.5085 0.3800 0.8362 0.148 Uiso 1 1 calc R U . . .
H32B H 0.4574 0.2857 0.8201 0.148 Uiso 1 1 calc R U . . .
H32C H 0.5365 0.3264 0.8942 0.148 Uiso 1 1 calc R U . . .
C33 C 0.3743(6) 0.2633(5) 0.9091(5) 0.106(3) Uani 1 1 d . . . . .
H33A H 0.4168 0.2501 0.9479 0.159 Uiso 1 1 calc R U . . .
H33B H 0.3469 0.2207 0.8686 0.159 Uiso 1 1 calc R U . . .
H33C H 0.3291 0.2691 0.9242 0.159 Uiso 1 1 calc R U . . .
C34 C 0.0497(6) 0.0211(5) 0.7518(7) 0.124(4) Uani 1 1 d . . . . .
C35 C 0.1437(7) 0.0253(6) 0.7813(7) 0.129(4) Uani 1 1 d . . . . .
H35A H 0.1466 -0.0204 0.8054 0.194 Uiso 1 1 calc R U . . .
H35B H 0.1809 0.0746 0.8148 0.194 Uiso 1 1 calc R U . . .
H35C H 0.1643 0.0246 0.7427 0.194 Uiso 1 1 calc R U . . .
C36 C -0.0102(9) -0.0577(5) 0.7079(8) 0.169(6) Uani 1 1 d . . . . .
H36A H 0.0015 -0.0626 0.6650 0.254 Uiso 1 1 calc R U . . .
H36B H -0.0711 -0.0624 0.6951 0.254 Uiso 1 1 calc R U . . .
H36C H -0.0003 -0.1001 0.7347 0.254 Uiso 1 1 calc R U . . .
C37 C 0.0218(8) 0.0253(7) 0.8150(7) 0.152(5) Uani 1 1 d . . . . .
H37A H 0.0143 -0.0248 0.8340 0.228 Uiso 1 1 calc R U . . .
H37B H -0.0336 0.0339 0.7993 0.228 Uiso 1 1 calc R U . . .
H37C H 0.0671 0.0693 0.8516 0.228 Uiso 1 1 calc R U . . .
C38 C -0.1687(5) 0.1746(5) 0.8663(4) 0.0981(19) Uani 1 1 d . U . . .
C45 C 0.1791(4) 0.5020(4) 1.0185(4) 0.0836(18) Uani 1 1 d . . . . .
C46 C 0.1350(7) 0.4203(6) 1.0342(4) 0.133(4) Uani 1 1 d . . . . .
H46A H 0.1583 0.4202 1.0851 0.199 Uiso 1 1 calc R U . . .
H46B H 0.1464 0.3805 1.0101 0.199 Uiso 1 1 calc R U . . .
H46C H 0.0717 0.4076 1.0175 0.199 Uiso 1 1 calc R U . . .
C47 C 0.1520(6) 0.5624(7) 1.0464(5) 0.112(3) Uani 1 1 d . . . . .
H47A H 0.0880 0.5439 1.0282 0.168 Uiso 1 1 calc R U . . .
H47B H 0.1754 0.6133 1.0310 0.168 Uiso 1 1 calc R U . . .
H47C H 0.1752 0.5694 1.0980 0.168 Uiso 1 1 calc R U . . .
C48 C 0.2768(5) 0.5286(7) 1.0585(5) 0.117(3) Uani 1 1 d . . . . .
H48A H 0.2908 0.5447 1.1085 0.176 Uiso 1 1 calc R U . . .
H48B H 0.3070 0.5738 1.0397 0.176 Uiso 1 1 calc R U . . .
H48C H 0.2959 0.4847 1.0533 0.176 Uiso 1 1 calc R U . . .
C51 C 0.2683(4) 0.6657(3) 0.7904(4) 0.0711(15) Uani 1 1 d . . . . .
C52 C 0.3161(5) 0.7046(4) 0.8566(4) 0.082(2) Uani 1 1 d . . . . .
H52 H 0.3510 0.6802 0.8878 0.098 Uiso 1 1 calc R U . . .
C53 C 0.3197(4) 0.7797(3) 0.8850(3) 0.0706(14) Uani 1 1 d . . . . .
C54 C 0.2637(4) 0.8099(3) 0.8354(3) 0.0663(13) Uani 1 1 d . . . . .
H54 H 0.2598 0.8581 0.8500 0.080 Uiso 1 1 calc R U . . .
C55 C 0.2140(4) 0.7724(3) 0.7660(3) 0.0657(13) Uani 1 1 d . . . . .
C56 C 0.2172(4) 0.6997(3) 0.7428(4) 0.0742(16) Uani 1 1 d . . . . .
C57 C 0.1630(4) 0.8121(3) 0.7147(3) 0.0749(15) Uani 1 1 d . . . . .
H57A H 0.1399 0.8421 0.7386 0.090 Uiso 1 1 calc R U . . .
H57B H 0.1130 0.7719 0.6763 0.090 Uiso 1 1 calc R U . . .
C58 C 0.2242(4) 0.8678(4) 0.6853(3) 0.0713(15) Uani 1 1 d . . . . .
C59 C 0.2799(4) 0.9424(3) 0.7222(3) 0.0738(16) Uani 1 1 d . . . . .
H59 H 0.2756 0.9591 0.7645 0.089 Uiso 1 1 calc R U . . .
C60 C 0.3415(5) 0.9938(4) 0.7007(3) 0.0820(18) Uani 1 1 d . . . . .
C61 C 0.3439(5) 0.9689(4) 0.6380(3) 0.091(2) Uani 1 1 d . . . . .
H61 H 0.3842 1.0044 0.6212 0.109 Uiso 1 1 calc R U . . .
C62 C 0.2898(5) 0.8934(4) 0.5973(3) 0.0852(19) Uani 1 1 d . . . . .
C63 C 0.2287(4) 0.8409(4) 0.6213(3) 0.0778(16) Uani 1 1 d . . . . .
C64 C 0.2998(5) 0.8685(5) 0.5305(3) 0.100(3) Uani 1 1 d . . . . .
H64A H 0.2437 0.8278 0.4983 0.120 Uiso 1 1 calc R U . . .
H64B H 0.3139 0.9151 0.5063 0.120 Uiso 1 1 calc R U . . .
C65 C 0.3706(5) 0.8356(5) 0.5468(3) 0.089(2) Uani 1 1 d . . . . .
C66 C 0.4586(5) 0.8832(5) 0.5633(3) 0.109(3) Uani 1 1 d . . . . .
H66 H 0.4726 0.9385 0.5617 0.131 Uiso 1 1 calc R U . . .
C67 C 0.5254(5) 0.8563(6) 0.5813(4) 0.113(3) Uani 1 1 d D . . . .
C68 C 0.5044(4) 0.7746(5) 0.5840(3) 0.096(2) Uani 1 1 d . . . . .
H68 H 0.5498 0.7539 0.5969 0.115 Uiso 1 1 calc R U . . .
C69 C 0.4184(4) 0.7234(5) 0.5682(3) 0.087(2) Uani 1 1 d . . . . .
C70 C 0.3516(4) 0.7528(5) 0.5490(3) 0.086(2) Uani 1 1 d . . . . .
C71 C 0.4008(4) 0.6364(5) 0.5769(4) 0.088(2) Uani 1 1 d . . . . .
H71A H 0.3405 0.6028 0.5450 0.105 Uiso 1 1 calc R U . . .
H71B H 0.4423 0.6186 0.5647 0.105 Uiso 1 1 calc R U . . .
C72 C 0.4120(4) 0.6286(4) 0.6522(3) 0.0717(15) Uani 1 1 d . . . . .
C73 C 0.4949(4) 0.6446(4) 0.7036(3) 0.0722(14) Uani 1 1 d . . . . .
H73 H 0.5433 0.6572 0.6895 0.087 Uiso 1 1 calc R U . . .
C74 C 0.5101(5) 0.6431(4) 0.7745(4) 0.0791(16) Uani 1 1 d . . . . .
C75 C 0.4325(6) 0.6215(4) 0.7905(4) 0.086(2) Uani 1 1 d . . . . .
H75 H 0.4390 0.6172 0.8381 0.103 Uiso 1 1 calc R U . . .
C76 C 0.3501(4) 0.6066(3) 0.7421(4) 0.0751(16) Uani 1 1 d . . . . .
C77 C 0.3393(4) 0.6121(3) 0.6727(4) 0.0729(16) Uani 1 1 d . . . . .
C78 C 0.3752(5) 0.8206(4) 0.9583(4) 0.0831(18) Uani 1 1 d . . . . .
C79 C 0.3552(6) 0.7655(6) 1.0119(4) 0.107(3) Uani 1 1 d . . . . .
H79A H 0.2938 0.7512 1.0058 0.161 Uiso 1 1 calc R U . . .
H79B H 0.3932 0.7932 1.0599 0.161 Uiso 1 1 calc R U . . .
H79C H 0.3661 0.7171 1.0038 0.161 Uiso 1 1 calc R U . . .
C80 C 0.3627(6) 0.8971(4) 0.9772(3) 0.092(2) Uani 1 1 d . . . . .
H80A H 0.3850 0.9376 0.9505 0.138 Uiso 1 1 calc R U . . .
H80B H 0.3948 0.9166 1.0278 0.138 Uiso 1 1 calc R U . . .
H80C H 0.3002 0.8857 0.9652 0.138 Uiso 1 1 calc R U . . .
C81 C 0.4716(5) 0.8415(6) 0.9673(4) 0.102(2) Uani 1 1 d . . . . .
H81A H 0.4811 0.7927 0.9582 0.153 Uiso 1 1 calc R U . . .
H81B H 0.5102 0.8683 1.0155 0.153 Uiso 1 1 calc R U . . .
H81C H 0.4848 0.8769 0.9339 0.153 Uiso 1 1 calc R U . . .
C82 C 0.4040(5) 1.0761(4) 0.7424(4) 0.087(2) Uani 1 1 d . . . . .
C83 C 0.3950(6) 1.0901(4) 0.8111(4) 0.105(3) Uani 1 1 d . . . . .
H83A H 0.3341 1.0828 0.8023 0.158 Uiso 1 1 calc R U . . .
H83B H 0.4333 1.1445 0.8348 0.158 Uiso 1 1 calc R U . . .
H83C H 0.4116 1.0523 0.8411 0.158 Uiso 1 1 calc R U . . .
C84 C 0.3849(7) 1.1417(4) 0.6984(5) 0.109(3) Uani 1 1 d . . . . .
H84A H 0.3783 1.1273 0.6498 0.164 Uiso 1 1 calc R U . . .
H84B H 0.4336 1.1927 0.7193 0.164 Uiso 1 1 calc R U . . .
H84C H 0.3308 1.1462 0.6983 0.164 Uiso 1 1 calc R U . . .
C85 C 0.4970(5) 1.0823(4) 0.7599(5) 0.106(3) Uani 1 1 d . . . . .
H85A H 0.5079 1.0412 0.7881 0.159 Uiso 1 1 calc R U . . .
H85B H 0.5373 1.1349 0.7869 0.159 Uiso 1 1 calc R U . . .
H85C H 0.5063 1.0749 0.7162 0.159 Uiso 1 1 calc R U . . .
C86 C 0.6196(6) 0.9191(8) 0.6037(6) 0.127(3) Uani 0.8 1 d D U P A 1
C87 C 0.6264(8) 1.0075(7) 0.6160(7) 0.133(3) Uani 0.8 1 d D U P A 1
H87A H 0.5907 1.0201 0.5723 0.200 Uiso 0.8 1 calc R U P A 1
H87B H 0.6053 1.0142 0.6532 0.200 Uiso 0.8 1 calc R U P A 1
H87C H 0.6876 1.0435 0.6302 0.200 Uiso 0.8 1 calc R U P A 1
C88 C 0.6460(9) 0.9103(10) 0.5409(7) 0.144(4) Uani 0.8 1 d D U P A 1
H88A H 0.6044 0.9194 0.4985 0.216 Uiso 0.8 1 calc R U P A 1
H88B H 0.7049 0.9493 0.5508 0.216 Uiso 0.8 1 calc R U P A 1
H88C H 0.6456 0.8565 0.5334 0.216 Uiso 0.8 1 calc R U P A 1
C89 C 0.6770(7) 0.9070(9) 0.6744(7) 0.140(4) Uani 0.8 1 d D U P A 1
H89A H 0.6538 0.9140 0.7101 0.210 Uiso 0.8 1 calc R U P A 1
H89B H 0.6775 0.8531 0.6707 0.210 Uiso 0.8 1 calc R U P A 1
H89C H 0.7368 0.9459 0.6881 0.210 Uiso 0.8 1 calc R U P A 1
C90 C 0.6001(6) 0.6618(6) 0.8290(4) 0.1016(19) Uani 1 1 d . U . . .
C98 C 0.3286(7) 0.4259(6) 0.6131(5) 0.105(2) Uani 1 1 d . U . . .
H98 H 0.3454 0.4689 0.6489 0.127 Uiso 1 1 calc R U . . .
C99 C 0.4514(11) 0.4076(10) 0.6823(8) 0.181(6) Uani 1 1 d . U . . .
H99A H 0.4832 0.3725 0.6817 0.271 Uiso 1 1 calc R U . . .
H99B H 0.4894 0.4628 0.6856 0.271 Uiso 1 1 calc R U . . .
H99C H 0.4342 0.4024 0.7231 0.271 Uiso 1 1 calc R U . . .
C100 C 0.3625(12) 0.3166(11) 0.5729(9) 0.198(7) Uani 1 1 d . U . . .
H10A H 0.4108 0.2977 0.5920 0.296 Uiso 1 1 calc R U . . .
H10B H 0.3073 0.2741 0.5680 0.296 Uiso 1 1 calc R U . . .
H10C H 0.3590 0.3316 0.5266 0.296 Uiso 1 1 calc R U . . .
C101 C 0.0766(16) 0.9382(10) 0.4963(11) 0.131(6) Uani 0.5 1 d D U P . .
H101 H 0.0654 0.9254 0.4479 0.157 Uiso 0.5 1 calc R U P . .
C102 C 0.154(3) 1.0745(12) 0.4909(14) 0.228(19) Uani 0.5 1 d D U P . .
H10D H 0.1801 1.1240 0.5243 0.342 Uiso 0.5 1 calc R U P . .
H10E H 0.1989 1.0651 0.4782 0.342 Uiso 0.5 1 calc R U P . .
H10F H 0.1082 1.0787 0.4483 0.342 Uiso 0.5 1 calc R U P . .
C103 C 0.122(2) 1.0296(12) 0.5952(9) 0.171(11) Uani 0.5 1 d D U P . .
H10G H 0.1531 1.0867 0.6120 0.257 Uiso 0.5 1 calc R U P . .
H10H H 0.0622 1.0141 0.5950 0.257 Uiso 0.5 1 calc R U P . .
H10I H 0.1526 1.0001 0.6265 0.257 Uiso 0.5 1 calc R U P . .
C105 C 0.2919(5) 0.6691(5) 0.3452(4) 0.095(2) Uani 1 1 d . U . . .
H105 H 0.2570 0.6182 0.3172 0.114 Uiso 1 1 calc R U . . .
C106 C 0.3574(9) 0.6991(8) 0.2579(7) 0.148(4) Uani 1 1 d . U . . .
H10J H 0.4057 0.7425 0.2526 0.223 Uiso 1 1 calc R U . . .
H10K H 0.3683 0.6496 0.2567 0.223 Uiso 1 1 calc R U . . .
H10L H 0.3024 0.6929 0.2192 0.223 Uiso 1 1 calc R U . . .
C107 C 0.3953(11) 0.7992(8) 0.3597(9) 0.185(7) Uani 1 1 d . U . . .
H10M H 0.4376 0.8279 0.3393 0.277 Uiso 1 1 calc R U . . .
H10N H 0.3522 0.8242 0.3529 0.277 Uiso 1 1 calc R U . . .
H10O H 0.4261 0.8010 0.4102 0.277 Uiso 1 1 calc R U . . .
C108 C -0.0434(6) 0.3472(5) 0.2153(5) 0.0978(19) Uani 1 1 d . U . . .
H108 H -0.0748 0.3808 0.1975 0.117 Uiso 1 1 calc R U . . .
C109 C -0.0932(8) 0.3006(8) 0.1061(7) 0.145(3) Uani 1 1 d . U . . .
H10P H -0.0949 0.2601 0.0726 0.217 Uiso 1 1 calc R U . . .
H10Q H -0.1529 0.2925 0.1020 0.217 Uiso 1 1 calc R U . . .
H10R H -0.0661 0.3535 0.0955 0.217 Uiso 1 1 calc R U . . .
C110 C -0.0039(14) 0.2375(11) 0.1898(9) 0.213(8) Uani 1 1 d . U . . .
H11A H -0.0155 0.2035 0.1469 0.320 Uiso 1 1 calc R U . . .
H11B H 0.0594 0.2659 0.2140 0.320 Uiso 1 1 calc R U . . .
H11C H -0.0269 0.2045 0.2209 0.320 Uiso 1 1 calc R U . . .
O9 O 0.1045(6) 0.5751(5) 0.5570(5) 0.0640(19) Uani 0.4 1 d . U P B 1
O13 O 0.0510(7) 0.5975(6) 0.4460(5) 0.074(2) Uani 0.4 1 d . U P B 1
O16 O -0.0633(15) 0.7227(14) 0.5886(13) 0.151(8) Uani 0.4 1 d . . P C 1
C29 C 0.2258(9) 0.5212(8) 0.7663(8) 0.051(3) Uani 0.3333 1 d . . P D 1
H29 H 0.1846 0.5172 0.7169 0.061 Uiso 0.3333 1 calc R U P D 1
C39 C -0.1424(14) 0.2280(11) 0.9355(9) 0.112(4) Uani 0.5 1 d . U P E 1
H39A H -0.0801 0.2614 0.9523 0.168 Uiso 0.5 1 calc R U P E 1
H39B H -0.1771 0.2618 0.9276 0.168 Uiso 0.5 1 calc R U P E 1
H39C H -0.1534 0.1949 0.9709 0.168 Uiso 0.5 1 calc R U P E 1
C41 C -0.1061(14) 0.1323(14) 0.8925(11) 0.123(4) Uani 0.5 1 d . U P E 1
H41A H -0.0458 0.1705 0.9069 0.185 Uiso 0.5 1 calc R U P E 1
H41B H -0.1139 0.1076 0.9330 0.185 Uiso 0.5 1 calc R U P E 1
H41C H -0.1176 0.0911 0.8548 0.185 Uiso 0.5 1 calc R U P E 1
C43 C -0.2598(12) 0.1267(14) 0.8433(11) 0.119(5) Uani 0.5 1 d . U P E 1
H43A H -0.2944 0.1601 0.8274 0.179 Uiso 0.5 1 calc R U P E 1
H43B H -0.2756 0.0853 0.8042 0.179 Uiso 0.5 1 calc R U P E 1
H43C H -0.2719 0.1017 0.8824 0.179 Uiso 0.5 1 calc R U P E 1
C49 C 0.3074(10) 0.5976(8) 0.8011(8) 0.055(3) Uani 0.3333 1 d . . P D 1
H49 H 0.3467 0.5979 0.8502 0.066 Uiso 0.3333 1 calc R U P D 1
C91 C 0.6611(12) 0.7547(13) 0.8266(9) 0.121(4) Uani 0.5 1 d . U P F 1
H91A H 0.6343 0.7912 0.8357 0.182 Uiso 0.5 1 calc R U P F 1
H91B H 0.7201 0.7694 0.8627 0.182 Uiso 0.5 1 calc R U P F 1
H91C H 0.6645 0.7580 0.7800 0.182 Uiso 0.5 1 calc R U P F 1
C93 C 0.6528(11) 0.6204(13) 0.8143(8) 0.103(3) Uani 0.5 1 d . U P F 1
H93A H 0.7100 0.6372 0.8534 0.154 Uiso 0.5 1 calc R U P F 1
H93B H 0.6225 0.5629 0.8093 0.154 Uiso 0.5 1 calc R U P F 1
H93C H 0.6611 0.6337 0.7706 0.154 Uiso 0.5 1 calc R U P F 1
C95 C 0.6076(17) 0.6593(17) 0.9067(10) 0.133(6) Uani 0.5 1 d . U P F 1
H95A H 0.5725 0.6868 0.9166 0.199 Uiso 0.5 1 calc R U P F 1
H95B H 0.5859 0.6039 0.9140 0.199 Uiso 0.5 1 calc R U P F 1
H95C H 0.6690 0.6857 0.9385 0.199 Uiso 0.5 1 calc R U P F 1
O10 O 0.1094(3) 0.6088(3) 0.5051(2) 0.0512(11) Uani 0.6 1 d . U P B 2
O11 O -0.0227(3) 0.5487(2) 0.4218(2) 0.0430(10) Uani 0.6 1 d . U P B 2
O12 O -0.0115(2) 0.6063(2) 0.52172(18) 0.0610(8) Uani 1 1 d . U . . .
O15 O -0.1105(7) 0.7288(6) 0.5297(6) 0.103(3) Uani 0.6 1 d . U P C 2
C28 C 0.2650(4) 0.5284(3) 0.8112(4) 0.0444(13) Uani 0.6667 1 d . . P D 2
H28 H 0.3188 0.5563 0.8543 0.053 Uiso 0.6667 1 calc R U P D 2
C40 C -0.0837(12) 0.2004(12) 0.9298(8) 0.106(4) Uani 0.5 1 d . U P E 2
H40A H -0.0388 0.1912 0.9165 0.158 Uiso 0.5 1 calc R U P E 2
H40B H -0.0648 0.2571 0.9469 0.158 Uiso 0.5 1 calc R U P E 2
H40C H -0.0923 0.1696 0.9671 0.158 Uiso 0.5 1 calc R U P E 2
C42 C -0.1881(14) 0.0870(11) 0.8503(10) 0.117(4) Uani 0.5 1 d . U P E 2
H42A H -0.1387 0.0797 0.8429 0.175 Uiso 0.5 1 calc R U P E 2
H42B H -0.1970 0.0610 0.8899 0.175 Uiso 0.5 1 calc R U P E 2
H42C H -0.2411 0.0633 0.8076 0.175 Uiso 0.5 1 calc R U P E 2
C44 C -0.2410(14) 0.1841(14) 0.8769(13) 0.125(4) Uani 0.5 1 d . U P E 2
H44A H -0.2291 0.2409 0.8874 0.187 Uiso 0.5 1 calc R U P E 2
H44B H -0.2939 0.1601 0.8342 0.187 Uiso 0.5 1 calc R U P E 2
H44C H -0.2497 0.1579 0.9165 0.187 Uiso 0.5 1 calc R U P E 2
C50 C 0.2651(4) 0.5860(4) 0.7571(4) 0.0448(13) Uani 0.6667 1 d . . P D 2
H50 H 0.2121 0.5625 0.7126 0.054 Uiso 0.6667 1 calc R U P D 2
C92 C 0.6649(11) 0.6744(15) 0.7972(9) 0.109(4) Uani 0.5 1 d . U P F 2
H92A H 0.7228 0.6864 0.8343 0.164 Uiso 0.5 1 calc R U P F 2
H92B H 0.6496 0.6263 0.7651 0.164 Uiso 0.5 1 calc R U P F 2
H92C H 0.6658 0.7191 0.7709 0.164 Uiso 0.5 1 calc R U P F 2
C94 C 0.5934(12) 0.5824(13) 0.8614(10) 0.114(4) Uani 0.5 1 d . U P F 2
H94A H 0.5503 0.5712 0.8836 0.171 Uiso 0.5 1 calc R U P F 2
H94B H 0.5750 0.5384 0.8238 0.171 Uiso 0.5 1 calc R U P F 2
H94C H 0.6507 0.5885 0.8968 0.171 Uiso 0.5 1 calc R U P F 2
C96 C 0.6110(12) 0.7227(13) 0.8888(9) 0.109(4) Uani 0.5 1 d . U P F 2
H96A H 0.5606 0.7030 0.9027 0.163 Uiso 0.5 1 calc R U P F 2
H96B H 0.6647 0.7301 0.9294 0.163 Uiso 0.5 1 calc R U P F 2
H96C H 0.6148 0.7737 0.8720 0.163 Uiso 0.5 1 calc R U P F 2
C97 C 0.0245(7) 0.5874(7) 0.4856(5) 0.0471(18) Uani 0.6 1 d . U P B 2
C104 C -0.1170(10) 0.7419(8) 0.5928(8) 0.096(3) Uani 0.6 1 d . U P C 2
H10S H -0.1783 0.7309 0.5854 0.144 Uiso 0.6 1 calc R U P C 2
H10T H -0.0957 0.7067 0.6238 0.144 Uiso 0.6 1 calc R U P C 2
H10U H -0.0815 0.7974 0.6146 0.144 Uiso 0.6 1 calc R U P C 2
N5 N 0.1627(6) 0.2244(6) 0.9473(6) 0.146(4) Uani 1 1 d . . . . .
C111 C 0.1051(4) 0.2867(4) 0.8363(4) 0.0840(18) Uani 1 1 d . . . . .
H11D H 0.1389 0.2879 0.8069 0.126 Uiso 1 1 calc R U . . .
H11E H 0.1116 0.3411 0.8511 0.126 Uiso 1 1 calc R U . . .
H11F H 0.0431 0.2550 0.8092 0.126 Uiso 1 1 calc R U . . .
C112 C 0.1367(5) 0.2518(5) 0.8974(4) 0.094(2) Uani 1 1 d . . . . .
N6 N 0.1539(7) -0.0582(7) 0.9529(6) 0.175(5) Uani 1 1 d . . . . .
C113 C 0.2757(7) 0.0783(6) 0.9905(6) 0.137(4) Uani 1 1 d . . . . .
H11G H 0.2867 0.0959 0.9486 0.206 Uiso 1 1 calc R U . . .
H11H H 0.3289 0.0746 1.0251 0.206 Uiso 1 1 calc R U . . .
H11I H 0.2592 0.1168 1.0112 0.206 Uiso 1 1 calc R U . . .
C114 C 0.2082(6) 0.0044(7) 0.9715(5) 0.113(3) Uani 1 1 d . . . . .
N7 N 0.4132(6) 0.0739(6) 1.1598(5) 0.166(5) Uani 1 1 d . . . . .
C115 C 0.5571(4) 0.1704(4) 1.2547(3) 0.0789(17) Uani 1 1 d . . . . .
H11J H 0.5863 0.2132 1.2332 0.118 Uiso 1 1 calc R U . . .
H11K H 0.5953 0.1412 1.2754 0.118 Uiso 1 1 calc R U . . .
H11L H 0.5444 0.1931 1.2916 0.118 Uiso 1 1 calc R U . . .
C116 C 0.4770(5) 0.1173(4) 1.2021(4) 0.099(3) Uani 1 1 d . . . . .
C117 C 0.0472(13) 0.5946(12) 0.5046(10) 0.061(4) Uani 0.4 1 d . U P B 1
C86A C 0.6241(9) 0.8951(16) 0.5930(13) 0.110(10) Uani 0.2 1 d D U P A 2
C89A C 0.6857(14) 0.8489(17) 0.6113(17) 0.107(9) Uani 0.2 1 d D U P A 2
H89D H 0.6857 0.8264 0.6543 0.160 Uiso 0.2 1 calc R U P A 2
H89E H 0.6657 0.8058 0.5724 0.160 Uiso 0.2 1 calc R U P A 2
H89F H 0.7452 0.8849 0.6187 0.160 Uiso 0.2 1 calc R U P A 2
C87A C 0.666(3) 0.965(2) 0.6564(16) 0.138(12) Uani 0.2 1 d D U P A 2
H87D H 0.6296 0.9971 0.6484 0.206 Uiso 0.2 1 calc R U P A 2
H87E H 0.6687 0.9424 0.7000 0.206 Uiso 0.2 1 calc R U P A 2
H87F H 0.7249 0.9976 0.6603 0.206 Uiso 0.2 1 calc R U P A 2
C88A C 0.623(2) 0.931(2) 0.5249(15) 0.112(11) Uani 0.2 1 d D U P A 2
H88D H 0.5833 0.9606 0.5141 0.167 Uiso 0.2 1 calc R U P A 2
H88E H 0.6822 0.9677 0.5320 0.167 Uiso 0.2 1 calc R U P A 2
H88F H 0.6026 0.8887 0.4857 0.167 Uiso 0.2 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'
Cl Cl 0.3639 0.7018 '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'
Na Na 0.1353 0.1239 '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 O2 90.31(19) . . ?
O1 Mn1 O3 175.69(16) . . ?
O1 Mn1 O4 91.1(2) . . ?
O1 Mn1 O13 114.8(3) . 2_566 ?
O1 Mn1 O11 88.31(18) . 2_566 ?
O2 Mn1 O3 88.1(2) . . ?
O2 Mn1 O13 82.8(3) . 2_566 ?
O2 Mn1 O11 99.72(17) . 2_566 ?
O3 Mn1 O13 69.0(3) . 2_566 ?
O3 Mn1 O11 95.91(17) . 2_566 ?
O4 Mn1 O2 174.90(16) . . ?
O4 Mn1 O3 90.1(2) . . ?
O4 Mn1 O13 101.0(3) . 2_566 ?
O4 Mn1 O11 85.22(18) . 2_566 ?
O5 Mn2 O6 90.4(2) . . ?
O5 Mn2 O7 175.37(15) . . ?
O5 Mn2 O8 91.4(2) . . ?
O5 Mn2 O9 78.8(3) . . ?
O5 Mn2 O10 108.10(19) . . ?
O6 Mn2 O7 89.2(2) . . ?
O6 Mn2 O9 110.0(3) . . ?
O6 Mn2 O10 91.92(19) . . ?
O7 Mn2 O9 105.7(3) . . ?
O7 Mn2 O10 76.52(18) . . ?
O8 Mn2 O6 174.96(16) . . ?
O8 Mn2 O7 88.6(2) . . ?
O8 Mn2 O9 75.0(3) . . ?
O8 Mn2 O10 92.0(2) . . ?
O3 Mn3 Cl1 111.38(14) 2_566 . ?
O3 Mn3 O13 68.7(3) 2_566 . ?
O3 Mn3 O10 99.52(18) 2_566 . ?
O7 Mn3 Cl1 119.58(15) . . ?
O7 Mn3 O3 129.0(2) . 2_566 ?
O7 Mn3 O17 85.19(17) . . ?
O7 Mn3 O13 102.2(3) . . ?
O7 Mn3 O10 73.36(17) . . ?
O17 Mn3 Cl1 97.65(15) . . ?
O17 Mn3 O3 91.07(17) . 2_566 ?
O17 Mn3 O13 158.8(3) . . ?
O17 Mn3 O10 158.25(18) . . ?
O13 Mn3 Cl1 95.8(3) . . ?
O10 Mn3 Cl1 96.08(15) . . ?
Mn3 Cl1 Na1 89.54(6) . . ?
Mn3 Cl1 Na3 91.57(7) . . ?
Na3 Cl1 Na1 84.35(6) . . ?
Cl1 Na1 Na3 123.27(7) . 2_566 ?
O1 Na1 Cl1 161.31(13) . . ?
O1 Na1 Na3 73.76(11) . 2_566 ?
O1 Na1 O10 130.15(17) . . ?
O8 Na1 Cl1 99.84(14) . . ?
O8 Na1 Na3 74.04(12) . 2_566 ?
O8 Na1 O1 92.15(18) . . ?
O8 Na1 O19 98.9(2) . . ?
O8 Na1 O10 65.99(17) . . ?
O8 Na1 O11 106.08(17) . 2_566 ?
O8 Na1 O12 147.69(18) . 2_566 ?
O19 Na1 Cl1 79.90(15) . . ?
O19 Na1 Na3 156.31(16) . 2_566 ?
O19 Na1 O1 84.13(18) . . ?
O19 Na1 O10 140.7(2) . . ?
O19 Na1 O11 142.2(2) . 2_566 ?
O19 Na1 O12 112.1(2) . 2_566 ?
O10 Na1 Cl1 68.31(12) . . ?
O10 Na1 Na3 57.63(12) . 2_566 ?
O11 Na1 Cl1 121.95(12) 2_566 . ?
O11 Na1 Na3 32.50(11) 2_566 2_566 ?
O11 Na1 O1 67.23(15) 2_566 . ?
O11 Na1 O10 76.44(16) 2_566 . ?
O12 Na1 Cl1 77.65(10) 2_566 . ?
O12 Na1 Na3 80.57(11) 2_566 2_566 ?
O12 Na1 O1 99.69(15) 2_566 . ?
O12 Na1 O10 83.68(13) 2_566 . ?
O12 Na1 O11 53.37(14) 2_566 2_566 ?
Na1 Na2 Na3 59.04(4) 2_566 2_566 ?
O2 Na2 Na1 70.29(12) 2_566 2_566 ?
O2 Na2 Na3 119.23(13) 2_566 2_566 ?
O2 Na2 O6 111.09(18) 2_566 . ?
O2 Na2 O16 132.1(7) 2_566 . ?
O2 Na2 O12 87.91(15) 2_566 . ?
O2 Na2 O15 104.7(3) 2_566 . ?
O6 Na2 Na1 122.53(14) . 2_566 ?
O6 Na2 Na3 74.93(14) . 2_566 ?
O6 Na2 O16 114.5(6) . . ?
O6 Na2 O12 89.94(17) . . ?
O14 Na2 Na1 144.3(2) . 2_566 ?
O14 Na2 Na3 143.0(2) . 2_566 ?
O14 Na2 O2 97.8(2) . 2_566 ?
O14 Na2 O6 93.2(3) . . ?
O14 Na2 O16 94.0(6) . . ?
O14 Na2 O12 172.0(3) . . ?
O14 Na2 O15 86.9(3) . . ?
O16 Na2 Na1 73.3(7) . 2_566 ?
O16 Na2 Na3 61.7(5) . 2_566 ?
O16 Na2 O12 78.1(6) . . ?
O12 Na2 Na1 33.51(9) . 2_566 ?
O12 Na2 Na3 31.69(9) . 2_566 ?
O15 Na2 Na1 65.3(2) . 2_566 ?
O15 Na2 Na3 83.5(3) . 2_566 ?
O15 Na2 O6 143.8(3) . . ?
O15 Na2 O12 86.3(3) . . ?
Mn1 Na3 Mn2 104.98(6) 2_566 2_566 ?
Cl1 Na3 Mn1 95.01(5) . 2_566 ?
Cl1 Na3 Mn2 145.46(6) . 2_566 ?
Cl1 Na3 O13 69.9(2) . . ?
O4 Na3 Mn1 32.85(12) 2_566 2_566 ?
O4 Na3 Mn2 106.82(12) 2_566 2_566 ?
O4 Na3 Cl1 105.22(13) 2_566 . ?
O4 Na3 O9 105.8(2) 2_566 2_566 ?
O4 Na3 O13 73.1(2) 2_566 . ?
O5 Na3 Mn1 107.71(13) 2_566 2_566 ?
O5 Na3 Mn2 29.31(11) 2_566 2_566 ?
O5 Na3 Cl1 157.19(14) 2_566 . ?
O5 Na3 O4 93.31(18) 2_566 2_566 ?
O5 Na3 O18 85.98(18) 2_566 . ?
O5 Na3 O9 62.4(2) 2_566 2_566 ?
O5 Na3 O13 129.5(3) 2_566 . ?
O5 Na3 O12 90.26(15) 2_566 2_566 ?
O18 Na3 Mn1 123.08(18) . 2_566 ?
O18 Na3 Mn2 110.49(15) . 2_566 ?
O18 Na3 Cl1 79.80(16) . . ?
O18 Na3 O4 93.6(2) . 2_566 ?
O18 Na3 O9 143.2(2) . 2_566 ?
O18 Na3 O13 141.7(3) . . ?
O18 Na3 O12 113.9(2) . 2_566 ?
O9 Na3 Mn1 86.4(2) 2_566 2_566 ?
O9 Na3 Mn2 34.25(19) 2_566 2_566 ?
O9 Na3 Cl1 122.7(2) 2_566 . ?
O9 Na3 O13 74.8(3) 2_566 . ?
O13 Na3 Mn1 41.29(19) . 2_566 ?
O13 Na3 Mn2 107.8(2) . 2_566 ?
O11 Na3 Mn1 36.56(11) . 2_566 ?
O11 Na3 Mn2 87.85(12) . 2_566 ?
O11 Na3 Cl1 92.11(12) . . ?
O11 Na3 O4 68.51(16) . 2_566 ?
O11 Na3 O5 107.22(16) . 2_566 ?
O11 Na3 O18 157.9(2) . . ?
O11 Na3 O12 84.32(15) . 2_566 ?
O12 Na3 Mn1 120.72(11) 2_566 2_566 ?
O12 Na3 Mn2 66.11(9) 2_566 2_566 ?
O12 Na3 Cl1 79.51(10) 2_566 . ?
O12 Na3 O4 152.43(17) 2_566 2_566 ?
O12 Na3 O9 52.6(2) 2_566 2_566 ?
O12 Na3 O13 83.6(2) 2_566 . ?
Mn1 O1 Na1 102.3(2) . . ?
C6 O1 Mn1 124.5(3) . . ?
C6 O1 Na1 133.1(4) . . ?
Mn1 O2 Na2 127.00(19) . 2_566 ?
C13 O2 Mn1 119.9(4) . . ?
C13 O2 Na2 112.6(4) . 2_566 ?
Mn1 O3 Mn3 117.73(18) . 2_566 ?
C20 O3 Mn1 118.9(3) . . ?
C20 O3 Mn3 123.3(3) . 2_566 ?
Mn1 O4 Na3 103.6(2) . 2_566 ?
C27 O4 Mn1 122.7(3) . . ?
C27 O4 Na3 133.4(4) . 2_566 ?
Mn2 O5 Na3 113.06(19) . 2_566 ?
C56 O5 Mn2 122.3(3) . . ?
C56 O5 Na3 124.5(3) . 2_566 ?
Mn2 O6 Na2 119.20(19) . . ?
C63 O6 Mn2 119.9(4) . . ?
C63 O6 Na2 118.7(4) . . ?
Mn2 O7 Mn3 108.52(18) . . ?
C70 O7 Mn2 122.7(3) . . ?
C70 O7 Mn3 128.2(4) . . ?
Mn2 O8 Na1 112.9(2) . . ?
C77 O8 Mn2 121.3(3) . . ?
C77 O8 Na1 125.8(4) . . ?
C101 O14 Na2 139.7(10) . . ?
C105 O17 Mn3 133.9(5) . . ?
C108 O18 Na3 124.2(6) . . ?
C98 O19 Na1 122.1(6) . . ?
C98 N1 C99 118.4(11) . . ?
C98 N1 C100 126.3(11) . . ?
C99 N1 C100 115.2(11) . . ?
C101 N2 C102 128.7(13) . . ?
C101 N2 C103 113.7(12) . . ?
C102 N2 C103 117.6(12) . . ?
C105 N3 C106 121.5(9) . . ?
C105 N3 C107 119.1(9) . . ?
C107 N3 C106 117.1(9) . . ?
C108 N4 C109 110.5(11) . . ?
C108 N4 C110 124.3(11) . . ?
C109 N4 C110 125.2(12) . . ?
C2 C1 C6 119.9(6) . . ?
C2 C1 C29 144.2(7) . . ?
C2 C1 C28 112.6(6) . . ?
C6 C1 C29 95.9(7) . . ?
C6 C1 C28 127.4(7) . . ?
C1 C2 H2 118.4 . . ?
C1 C2 C3 123.3(6) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 115.9(6) . . ?
C2 C3 C30 123.9(6) . . ?
C4 C3 C30 120.1(6) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.6(6) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 C6 117.5(6) . . ?
C4 C5 C7 119.0(5) . . ?
C6 C5 C7 123.4(6) . . ?
O1 C6 C1 122.9(5) . . ?
O1 C6 C5 117.4(6) . . ?
C5 C6 C1 119.7(6) . . ?
C5 C7 H7A 109.8 . . ?
C5 C7 H7B 109.8 . . ?
C5 C7 C8 109.5(6) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 C13 119.2(6) . . ?
C13 C8 C7 119.7(5) . . ?
C8 C9 H9 117.8 . . ?
C8 C9 C10 124.4(6) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C34 124.6(7) . . ?
C11 C10 C9 114.4(6) . . ?
C11 C10 C34 121.0(8) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 C10 123.6(7) . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 C14 119.7(7) . . ?
C13 C12 C14 119.8(6) . . ?
O2 C13 C8 121.2(6) . . ?
O2 C13 C12 120.9(5) . . ?
C12 C13 C8 117.9(6) . . ?
C12 C14 H14A 109.9 . . ?
C12 C14 H14B 109.9 . . ?
C12 C14 C15 108.7(5) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C16 C15 C14 119.6(7) . . ?
C16 C15 C20 119.8(7) . . ?
C20 C15 C14 120.4(6) . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.7(7) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 116.4(6) . . ?
C16 C17 C38 120.6(7) . . ?
C18 C17 C38 123.0(7) . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.7(7) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C21 120.1(6) . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 C21 120.2(5) . . ?
O3 C20 C15 119.2(6) . . ?
O3 C20 C19 121.8(6) . . ?
C19 C20 C15 118.9(6) . . ?
C19 C21 H21A 109.7 . . ?
C19 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C19 109.8(5) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 C27 118.0(6) . . ?
C27 C22 C21 122.7(6) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.4(5) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C45 120.0(5) . . ?
C25 C24 C23 117.8(6) . . ?
C25 C24 C45 122.2(6) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 C24 122.9(6) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 C29 144.5(7) . . ?
C25 C26 C28 113.1(6) . . ?
C27 C26 C29 96.1(7) . . ?
C27 C26 C28 127.4(7) . . ?
O4 C27 C22 117.7(6) . . ?
O4 C27 C26 122.8(5) . . ?
C22 C27 C26 119.5(6) . . ?
C3 C30 C32 108.1(7) . . ?
C31 C30 C3 113.5(7) . . ?
C31 C30 C32 108.9(6) . . ?
C31 C30 C33 107.4(7) . . ?
C33 C30 C3 108.1(6) . . ?
C33 C30 C32 110.8(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C34 C37 111.1(9) . . ?
C35 C34 C10 111.7(8) . . ?
C35 C34 C37 107.2(10) . . ?
C36 C34 C10 110.6(9) . . ?
C36 C34 C35 110.6(10) . . ?
C36 C34 C37 105.4(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C17 113.0(8) . . ?
C41 C38 C17 109.7(10) . . ?
C41 C38 C39 98.4(13) . . ?
C43 C38 C17 110.8(9) . . ?
C43 C38 C39 108.1(14) . . ?
C43 C38 C41 116.4(15) . . ?
C40 C38 C17 106.6(7) . . ?
C42 C38 C17 113.6(9) . . ?
C42 C38 C40 101.3(13) . . ?
C44 C38 C17 110.0(11) . . ?
C44 C38 C40 116.5(15) . . ?
C44 C38 C42 108.7(13) . . ?
C46 C45 C24 108.6(6) . . ?
C47 C45 C24 109.2(6) . . ?
C47 C45 C46 110.4(8) . . ?
C47 C45 C48 105.4(7) . . ?
C48 C45 C24 114.4(7) . . ?
C48 C45 C46 108.8(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C51 C56 118.6(5) . . ?
C52 C51 C49 94.6(7) . . ?
C52 C51 C50 128.1(6) . . ?
C56 C51 C49 146.3(8) . . ?
C56 C51 C50 113.3(6) . . ?
C51 C52 H52 116.7 . . ?
C51 C52 C53 126.6(6) . . ?
C53 C52 H52 116.7 . . ?
C52 C53 C78 124.2(6) . . ?
C54 C53 C52 112.4(6) . . ?
C54 C53 C78 123.4(6) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 123.1(5) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 C56 120.0(6) . . ?
C54 C55 C57 119.9(5) . . ?
C56 C55 C57 120.0(6) . . ?
O5 C56 C51 121.2(5) . . ?
O5 C56 C55 119.5(6) . . ?
C51 C56 C55 119.2(6) . . ?
C55 C57 H57A 110.2 . . ?
C55 C57 H57B 110.2 . . ?
C55 C57 C58 107.6(5) . . ?
H57A C57 H57B 108.5 . . ?
C58 C57 H57A 110.2 . . ?
C58 C57 H57B 110.2 . . ?
C59 C58 C57 120.3(6) . . ?
C59 C58 C63 119.8(6) . . ?
C63 C58 C57 119.7(5) . . ?
C58 C59 H59 118.4 . . ?
C60 C59 C58 123.2(6) . . ?
C60 C59 H59 118.4 . . ?
C59 C60 C82 123.0(6) . . ?
C61 C60 C59 116.9(6) . . ?
C61 C60 C82 120.1(6) . . ?
C60 C61 H61 118.3 . . ?
C60 C61 C62 123.4(7) . . ?
C62 C61 H61 118.3 . . ?
C61 C62 C63 118.6(7) . . ?
C61 C62 C64 120.2(7) . . ?
C63 C62 C64 121.2(6) . . ?
O6 C63 C58 122.2(6) . . ?
O6 C63 C62 119.7(6) . . ?
C62 C63 C58 118.1(6) . . ?
C62 C64 H64A 109.4 . . ?
C62 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 C62 111.1(5) . . ?
C65 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C66 C65 C64 122.9(8) . . ?
C66 C65 C70 116.3(8) . . ?
C70 C65 C64 120.8(6) . . ?
C65 C66 H66 117.6 . . ?
C67 C66 C65 124.8(8) . . ?
C67 C66 H66 117.6 . . ?
C66 C67 C68 117.3(6) . . ?
C66 C67 C86 117.3(9) . . ?
C66 C67 C86A 133.7(12) . . ?
C68 C67 C86 125.1(10) . . ?
C68 C67 C86A 108.7(13) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.2(9) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 C71 118.5(7) . . ?
C70 C69 C68 120.0(8) . . ?
C70 C69 C71 121.4(6) . . ?
O7 C70 C65 118.3(7) . . ?
O7 C70 C69 121.3(7) . . ?
C69 C70 C65 120.4(6) . . ?
C69 C71 H71A 110.0 . . ?
C69 C71 H71B 110.0 . . ?
H71A C71 H71B 108.4 . . ?
C72 C71 C69 108.5(5) . . ?
C72 C71 H71A 110.0 . . ?
C72 C71 H71B 110.0 . . ?
C73 C72 C71 120.4(5) . . ?
C73 C72 C77 119.2(6) . . ?
C77 C72 C71 120.1(6) . . ?
C72 C73 H73 118.4 . . ?
C74 C73 C72 123.1(6) . . ?
C74 C73 H73 118.4 . . ?
C73 C74 C75 114.3(7) . . ?
C73 C74 C90 122.1(6) . . ?
C75 C74 C90 123.6(7) . . ?
C74 C75 H75 117.7 . . ?
C76 C75 C74 124.7(6) . . ?
C76 C75 H75 117.7 . . ?
C75 C76 C77 118.5(6) . . ?
C75 C76 C49 93.4(8) . . ?
C75 C76 C50 126.6(6) . . ?
C77 C76 C49 147.7(8) . . ?
C77 C76 C50 114.9(6) . . ?
O8 C77 C72 119.7(6) . . ?
O8 C77 C76 120.1(5) . . ?
C76 C77 C72 120.0(6) . . ?
C53 C78 C79 110.7(6) . . ?
C53 C78 C80 114.0(6) . . ?
C53 C78 C81 107.4(6) . . ?
C80 C78 C79 106.6(7) . . ?
C80 C78 C81 108.9(7) . . ?
C81 C78 C79 109.1(6) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C60 C82 C84 109.9(6) . . ?
C83 C82 C60 111.9(6) . . ?
C83 C82 C84 108.3(7) . . ?
C83 C82 C85 106.7(7) . . ?
C85 C82 C60 109.2(7) . . ?
C85 C82 C84 110.7(7) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C67 C86 C87 114.3(10) . . ?
C88 C86 C67 104.6(9) . . ?
C88 C86 C87 107.2(10) . . ?
C89 C86 C67 109.5(8) . . ?
C89 C86 C87 104.5(10) . . ?
C89 C86 C88 116.9(12) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C74 C90 C91 107.4(8) . . ?
C74 C90 C95 116.5(11) . . ?
C74 C90 C94 103.7(9) . . ?
C74 C90 C96 106.1(9) . . ?
C93 C90 C74 116.7(9) . . ?
C93 C90 C91 98.8(13) . . ?
C93 C90 C95 109.4(12) . . ?
C95 C90 C91 106.1(14) . . ?
C92 C90 C74 111.7(9) . . ?
C92 C90 C94 106.3(14) . . ?
C92 C90 C96 122.4(13) . . ?
C96 C90 C94 105.0(12) . . ?
O19 C98 N1 124.3(10) . . ?
O19 C98 H98 117.9 . . ?
N1 C98 H98 117.9 . . ?
N1 C99 H99A 109.5 . . ?
N1 C99 H99B 109.5 . . ?
N1 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N1 C100 H10A 109.5 . . ?
N1 C100 H10B 109.5 . . ?
N1 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O14 C101 N2 128.8(17) . . ?
O14 C101 H101 115.6 . . ?
N2 C101 H101 115.6 . . ?
N2 C102 H10D 109.5 . . ?
N2 C102 H10E 109.5 . . ?
N2 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N2 C103 H10G 109.5 . . ?
N2 C103 H10H 109.5 . . ?
N2 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
O17 C105 N3 124.3(8) . . ?
O17 C105 H105 117.9 . . ?
N3 C105 H105 117.9 . . ?
N3 C106 H10J 109.5 . . ?
N3 C106 H10K 109.5 . . ?
N3 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
N3 C107 H10M 109.5 . . ?
N3 C107 H10N 109.5 . . ?
N3 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
O18 C108 N4 125.1(10) . . ?
O18 C108 H108 117.4 . . ?
N4 C108 H108 117.4 . . ?
N4 C109 H10P 109.5 . . ?
N4 C109 H10Q 109.5 . . ?
N4 C109 H10R 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
N4 C110 H11A 109.5 . . ?
N4 C110 H11B 109.5 . . ?
N4 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
Mn2 O9 Na3 103.0(4) . 2_566 ?
C117 O9 Mn2 105.1(10) . . ?
C117 O9 Na3 94.2(11) . 2_566 ?
Mn1 O13 Na3 79.6(3) 2_566 . ?
Mn3 O13 Mn1 103.8(4) . 2_566 ?
Mn3 O13 Na3 94.1(4) . . ?
C117 O13 Mn1 132.5(13) . 2_566 ?
C117 O13 Mn3 120.5(11) . . ?
C117 O13 Na3 111.0(11) . . ?
C1 C29 C26 93.7(7) . . ?
C1 C29 H29 119.8 . . ?
C26 C29 H29 119.8 . . ?
C49 C29 C1 99.6(10) . . ?
C49 C29 C26 98.8(10) . . ?
C49 C29 H29 119.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C51 C49 C76 101.9(8) . . ?
C51 C49 H49 116.3 . . ?
C76 C49 H49 116.3 . . ?
C29 C49 C51 103.2(11) . . ?
C29 C49 C76 100.5(10) . . ?
C29 C49 H49 116.3 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Mn2 O10 Na1 85.99(17) . . ?
Mn3 O10 Mn2 101.1(2) . . ?
Mn3 O10 Na1 95.8(2) . . ?
C97 O10 Mn2 128.8(6) . . ?
C97 O10 Mn3 124.6(5) . . ?
C97 O10 Na1 108.4(6) . . ?
Mn1 O11 Na1 99.63(19) 2_566 2_566 ?
Mn1 O11 Na3 100.59(19) 2_566 . ?
Na3 O11 Na1 113.57(16) . 2_566 ?
C97 O11 Mn1 116.9(5) . 2_566 ?
C97 O11 Na1 91.1(5) . 2_566 ?
C97 O11 Na3 131.0(6) . . ?
Na2 O12 Na1 113.10(16) . 2_566 ?
Na2 O12 Na3 116.72(15) . 2_566 ?
Na3 O12 Na1 112.08(14) 2_566 2_566 ?
C97 O12 Na1 95.0(5) . 2_566 ?
C97 O12 Na2 103.0(6) . . ?
C97 O12 Na3 114.6(5) . 2_566 ?
C117 O12 Na1 113.1(8) . 2_566 ?
C117 O12 Na2 100.8(10) . . ?
C117 O12 Na3 99.7(9) . 2_566 ?
C104 O15 Na2 122.8(10) . . ?
C1 C28 H28 106.2 . . ?
C26 C28 C1 110.6(4) . . ?
C26 C28 H28 106.2 . . ?
C50 C28 C1 113.2(6) . . ?
C50 C28 C26 113.7(6) . . ?
C50 C28 H28 106.2 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 C50 H50 110.8 . . ?
C76 C50 C51 106.2(4) . . ?
C76 C50 H50 110.8 . . ?
C28 C50 C51 108.6(5) . . ?
C28 C50 C76 109.5(5) . . ?
C28 C50 H50 110.8 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O10 C97 Na1 174.7(8) . 2_566 ?
O11 C97 Na1 61.3(5) . 2_566 ?
O11 C97 O10 116.1(9) . . ?
O12 C97 Na1 59.1(4) . 2_566 ?
O12 C97 O10 124.1(9) . . ?
O12 C97 O11 119.6(8) . . ?
O15 C104 H10S 109.5 . . ?
O15 C104 H10T 109.5 . . ?
O15 C104 H10U 109.5 . . ?
H10S C104 H10T 109.5 . . ?
H10S C104 H10U 109.5 . . ?
H10T C104 H10U 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C112 C111 H11D 109.5 . . ?
C112 C111 H11E 109.5 . . ?
C112 C111 H11F 109.5 . . ?
N5 C112 C111 179.2(10) . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C114 C113 H11G 109.5 . . ?
C114 C113 H11H 109.5 . . ?
C114 C113 H11I 109.5 . . ?
N6 C114 C113 176.0(15) . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C116 C115 H11J 109.5 . . ?
C116 C115 H11K 109.5 . . ?
C116 C115 H11L 109.5 . . ?
N7 C116 C115 179.1(12) . . ?
O9 C117 Na3 58.6(9) . 2_566 ?
O13 C117 Na3 172.4(14) . 2_566 ?
O13 C117 O9 121.7(18) . . ?
O13 C117 O12 125.2(18) . . ?
O12 C117 Na3 54.8(8) . 2_566 ?
O12 C117 O9 113.0(16) . . ?
C67 C86A C87A 106.0(19) . . ?
C89A C86A C67 122.7(17) . . ?
C89A C86A C87A 104.7(16) . . ?
C89A C86A C88A 110.6(17) . . ?
C88A C86A C67 103.7(16) . . ?
C88A C86A C87A 108.6(17) . . ?
C86A C89A H89D 109.5 . . ?
C86A C89A H89E 109.5 . . ?
C86A C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C86A C87A H87D 109.5 . . ?
C86A C87A H87E 109.5 . . ?
C86A C87A H87F 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C86A C88A H88D 109.5 . . ?
C86A C88A H88E 109.5 . . ?
C86A C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 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 1.899(5) . ?
Mn1 O2 1.958(5) . ?
Mn1 O3 1.998(4) . ?
Mn1 O4 1.915(5) . ?
Mn1 O13 2.303(10) 2_566 ?
Mn1 O11 2.080(4) 2_566 ?
Mn2 O5 1.908(4) . ?
Mn2 O6 1.928(5) . ?
Mn2 O7 1.966(5) . ?
Mn2 O8 1.924(5) . ?
Mn2 O9 2.071(8) . ?
Mn2 O10 2.156(5) . ?
Mn3 Cl1 2.3843(17) . ?
Mn3 O3 2.139(4) 2_566 ?
Mn3 O7 2.130(4) . ?
Mn3 O17 2.132(5) . ?
Mn3 O13 2.198(12) . ?
Mn3 O10 2.150(6) . ?
Cl1 Na1 3.035(3) . ?
Cl1 Na3 2.944(2) . ?
Na1 Na3 4.051(3) 2_566 ?
Na1 O1 2.544(5) . ?
Na1 O8 2.327(4) . ?
Na1 O19 2.379(7) . ?
Na1 O10 2.976(6) . ?
Na1 O11 2.467(5) 2_566 ?
Na1 O12 2.421(4) 2_566 ?
Na2 Na1 4.033(3) 2_566 ?
Na2 Na3 4.114(3) 2_566 ?
Na2 O2 2.383(5) 2_566 ?
Na2 O6 2.392(5) . ?
Na2 O14 2.306(7) . ?
Na2 O16 2.409(19) . ?
Na2 O12 2.413(4) . ?
Na2 O15 2.390(10) . ?
Na3 Mn1 3.432(2) 2_566 ?
Na3 Mn2 3.5862(19) 2_566 ?
Na3 O4 2.434(4) 2_566 ?
Na3 O5 2.380(4) 2_566 ?
Na3 O18 2.382(7) . ?
Na3 O9 2.499(11) 2_566 ?
Na3 O13 2.994(11) . ?
Na3 O11 2.375(5) . ?
Na3 O12 2.420(4) 2_566 ?
O1 C6 1.362(8) . ?
O2 Na2 2.383(5) 2_566 ?
O2 C13 1.349(7) . ?
O3 Mn3 2.139(4) 2_566 ?
O3 C20 1.365(7) . ?
O4 Na3 2.434(4) 2_566 ?
O4 C27 1.353(8) . ?
O5 Na3 2.380(4) 2_566 ?
O5 C56 1.362(8) . ?
O6 C63 1.326(7) . ?
O7 C70 1.365(7) . ?
O8 C77 1.367(8) . ?
O14 C101 1.24(2) . ?
O17 C105 1.197(9) . ?
O18 C108 1.230(11) . ?
O19 C98 1.234(11) . ?
N1 C98 1.262(13) . ?
N1 C99 1.374(16) . ?
N1 C100 1.488(17) . ?
N2 C101 1.260(17) . ?
N2 C102 1.406(14) . ?
N2 C103 1.496(14) . ?
N3 C105 1.311(10) . ?
N3 C106 1.467(14) . ?
N3 C107 1.438(15) . ?
N4 C108 1.272(12) . ?
N4 C109 1.322(14) . ?
N4 C110 1.462(17) . ?
C1 C2 1.359(11) . ?
C1 C6 1.415(10) . ?
C1 C29 1.726(16) . ?
C1 C28 1.541(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(9) . ?
C3 C4 1.414(9) . ?
C3 C30 1.544(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(9) . ?
C5 C6 1.411(8) . ?
C5 C7 1.490(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(9) . ?
C8 C9 1.389(9) . ?
C8 C13 1.415(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(10) . ?
C10 C11 1.399(11) . ?
C10 C34 1.529(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(10) . ?
C12 C13 1.404(9) . ?
C12 C14 1.521(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(11) . ?
C15 C16 1.384(9) . ?
C15 C20 1.413(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(11) . ?
C17 C18 1.396(10) . ?
C17 C38 1.542(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(8) . ?
C19 C20 1.386(10) . ?
C19 C21 1.517(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.494(8) . ?
C22 C23 1.403(9) . ?
C22 C27 1.410(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(8) . ?
C24 C25 1.381(9) . ?
C24 C45 1.542(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.361(10) . ?
C26 C27 1.434(10) . ?
C26 C29 1.747(16) . ?
C26 C28 1.540(9) . ?
C30 C31 1.512(10) . ?
C30 C32 1.553(12) . ?
C30 C33 1.543(11) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.520(14) . ?
C34 C36 1.490(14) . ?
C34 C37 1.546(18) . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.53(2) . ?
C38 C41 1.50(2) . ?
C38 C43 1.431(19) . ?
C38 C40 1.509(18) . ?
C38 C42 1.51(2) . ?
C38 C44 1.42(2) . ?
C45 C46 1.518(11) . ?
C45 C47 1.508(13) . ?
C45 C48 1.510(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 C52 1.344(10) . ?
C51 C56 1.386(10) . ?
C51 C49 1.588(16) . ?
C51 C50 1.560(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.440(9) . ?
C53 C54 1.410(8) . ?
C53 C78 1.483(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(8) . ?
C55 C56 1.417(8) . ?
C55 C57 1.493(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.508(9) . ?
C58 C59 1.378(8) . ?
C58 C63 1.428(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(10) . ?
C60 C61 1.376(11) . ?
C60 C82 1.528(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.409(9) . ?
C62 C63 1.410(10) . ?
C62 C64 1.520(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.495(13) . ?
C65 C66 1.400(10) . ?
C65 C70 1.425(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.358(15) . ?
C67 C68 1.405(14) . ?
C67 C86 1.550(11) . ?
C67 C86A 1.558(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(8) . ?
C69 C70 1.387(12) . ?
C69 C71 1.526(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.504(9) . ?
C72 C73 1.392(9) . ?
C72 C77 1.419(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(9) . ?
C74 C75 1.439(10) . ?
C74 C90 1.499(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.367(11) . ?
C76 C77 1.379(10) . ?
C76 C49 1.616(17) . ?
C76 C50 1.551(9) . ?
C78 C79 1.549(9) . ?
C78 C80 1.537(11) . ?
C78 C81 1.544(11) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.499(12) . ?
C82 C84 1.562(11) . ?
C82 C85 1.506(12) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.574(13) . ?
C86 C88 1.538(12) . ?
C86 C89 1.518(12) . ?
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 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.67(2) . ?
C90 C93 1.47(2) . ?
C90 C95 1.55(2) . ?
C90 C92 1.45(2) . ?
C90 C94 1.58(2) . ?
C90 C96 1.55(2) . ?
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 H101 0.9500 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C105 H105 0.9500 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H108 0.9500 . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
O9 Na3 2.499(11) 2_566 ?
O9 C117 1.34(2) . ?
O13 Mn1 2.303(10) 2_566 ?
O13 C117 1.23(2) . ?
C29 H29 1.0000 . ?
C29 C49 1.54(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C49 H49 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O10 C97 1.309(11) . ?
O11 Mn1 2.080(4) 2_566 ?
O11 Na1 2.467(5) 2_566 ?
O11 C97 1.304(11) . ?
O12 Na1 2.421(4) 2_566 ?
O12 Na3 2.420(4) 2_566 ?
O12 C97 1.236(12) . ?
O12 C117 1.28(2) . ?
O15 C104 1.360(17) . ?
C28 H28 1.0000 . ?
C28 C50 1.538(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C50 H50 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 Na1 2.812(10) 2_566 ?
C104 H10S 0.9800 . ?
C104 H10T 0.9800 . ?
C104 H10U 0.9800 . ?
N5 C112 1.162(10) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C111 C112 1.435(9) . ?
N6 C114 1.154(13) . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 C114 1.387(14) . ?
N7 C116 1.148(9) . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C115 C116 1.428(8) . ?
C117 Na3 2.92(2) 2_566 ?
C86A C89A 1.534(14) . ?
C86A C87A 1.566(15) . ?
C86A C88A 1.552(14) . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 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 -89.5(6) . . . . ?
Mn1 O1 C6 C5 91.2(6) . . . . ?
Mn1 O2 C13 C8 -90.1(7) . . . . ?
Mn1 O2 C13 C12 92.2(6) . . . . ?
Mn1 O3 C20 C15 -92.5(6) . . . . ?
Mn1 O3 C20 C19 90.3(6) . . . . ?
Mn1 O4 C27 C22 -92.1(6) . . . . ?
Mn1 O4 C27 C26 88.6(6) . . . . ?
Mn1 O13 C117 O9 173.3(10) 2_566 . . . ?
Mn1 O13 C117 O12 -4(3) 2_566 . . . ?
Mn1 O11 C97 Na1 101.4(4) 2_566 . . 2_566 ?
Mn1 O11 C97 O10 -83.8(9) 2_566 . . . ?
Mn1 O11 C97 O12 91.2(9) 2_566 . . . ?
Mn2 O5 C56 C51 -89.3(6) . . . . ?
Mn2 O5 C56 C55 93.2(6) . . . . ?
Mn2 O6 C63 C58 -90.4(7) . . . . ?
Mn2 O6 C63 C62 91.3(7) . . . . ?
Mn2 O7 C70 C65 -89.9(6) . . . . ?
Mn2 O7 C70 C69 90.1(7) . . . . ?
Mn2 O8 C77 C72 -95.0(6) . . . . ?
Mn2 O8 C77 C76 88.8(6) . . . . ?
Mn2 O9 C117 Na3 -104.7(6) . . . 2_566 ?
Mn2 O9 C117 O13 84.2(18) . . . . ?
Mn2 O9 C117 O12 -98.2(14) . . . . ?
Mn2 O10 C97 O11 175.2(5) . . . . ?
Mn2 O10 C97 O12 0.4(14) . . . . ?
Mn3 O3 C20 C15 88.3(6) 2_566 . . . ?
Mn3 O3 C20 C19 -88.9(6) 2_566 . . . ?
Mn3 O7 C70 C65 99.7(7) . . . . ?
Mn3 O7 C70 C69 -80.3(7) . . . . ?
Mn3 O17 C105 N3 168.7(7) . . . . ?
Mn3 O13 C117 O9 -30(2) . . . . ?
Mn3 O13 C117 O12 152.5(13) . . . . ?
Mn3 O10 C97 O11 26.2(12) . . . . ?
Mn3 O10 C97 O12 -148.6(7) . . . . ?
Na1 O1 C6 C1 96.3(7) . . . . ?
Na1 O1 C6 C5 -83.0(6) . . . . ?
Na1 O8 C77 C72 87.5(6) . . . . ?
Na1 O8 C77 C76 -88.6(6) . . . . ?
Na1 O19 C98 N1 169.3(8) . . . . ?
Na1 O10 C97 O11 -84.9(8) . . . . ?
Na1 O10 C97 O12 100.4(10) . . . . ?
Na1 O11 C97 O10 174.8(8) 2_566 . . . ?
Na1 O11 C97 O12 -10.2(9) 2_566 . . . ?
Na1 O12 C97 O10 -175.0(9) 2_566 . . . ?
Na1 O12 C97 O11 10.4(9) 2_566 . . . ?
Na1 O12 C117 Na3 -119.2(6) 2_566 . . 2_566 ?
Na1 O12 C117 O9 -125.9(11) 2_566 . . . ?
Na1 O12 C117 O13 52(2) 2_566 . . . ?
Na2 O2 C13 C8 82.8(6) 2_566 . . . ?
Na2 O2 C13 C12 -94.9(7) 2_566 . . . ?
Na2 O6 C63 C58 72.5(7) . . . . ?
Na2 O6 C63 C62 -105.8(7) . . . . ?
Na2 O14 C101 N2 -149.8(15) . . . . ?
Na2 O12 C97 Na1 -115.1(2) . . . 2_566 ?
Na2 O12 C97 O10 69.9(10) . . . . ?
Na2 O12 C97 O11 -104.7(9) . . . . ?
Na2 O12 C117 Na3 119.8(3) . . . 2_566 ?
Na2 O12 C117 O9 113.1(13) . . . . ?
Na2 O12 C117 O13 -69.5(19) . . . . ?
Na3 O4 C27 C22 80.2(6) 2_566 . . . ?
Na3 O4 C27 C26 -99.1(6) 2_566 . . . ?
Na3 O5 C56 C51 86.1(6) 2_566 . . . ?
Na3 O5 C56 C55 -91.5(5) 2_566 . . . ?
Na3 O18 C108 N4 -165.7(7) . . . . ?
Na3 O9 C117 O13 -171.1(16) 2_566 . . . ?
Na3 O9 C117 O12 6.4(14) 2_566 . . . ?
Na3 O13 C117 O9 78.1(18) . . . . ?
Na3 O13 C117 O12 -99.1(18) . . . . ?
Na3 O11 C97 Na1 -123.1(6) . . . 2_566 ?
Na3 O11 C97 O10 51.7(12) . . . . ?
Na3 O11 C97 O12 -133.2(7) . . . . ?
Na3 O12 C97 Na1 117.1(3) 2_566 . . 2_566 ?
Na3 O12 C97 O10 -58.0(11) 2_566 . . . ?
Na3 O12 C97 O11 127.4(7) 2_566 . . . ?
Na3 O12 C117 O9 -6.7(15) 2_566 . . . ?
Na3 O12 C117 O13 170.7(17) 2_566 . . . ?
O2 Mn1 O1 Na1 86.75(18) . . . . ?
O2 Mn1 O1 C6 -89.0(5) . . . . ?
O4 Mn1 O1 Na1 -98.15(19) . . . . ?
O4 Mn1 O1 C6 86.1(5) . . . . ?
C1 C2 C3 C4 -2.6(10) . . . . ?
C1 C2 C3 C30 -179.9(6) . . . . ?
C1 C29 C49 C51 -174.8(8) . . . . ?
C1 C29 C49 C76 80.2(9) . . . . ?
C1 C28 C50 C51 -173.0(5) . . . . ?
C1 C28 C50 C76 -57.4(7) . . . . ?
C2 C1 C6 O1 -179.4(5) . . . . ?
C2 C1 C6 C5 -0.1(9) . . . . ?
C2 C1 C29 C26 -61.7(13) . . . . ?
C2 C1 C29 C49 37.9(16) . . . . ?
C2 C1 C28 C26 -99.0(7) . . . . ?
C2 C1 C28 C50 132.0(6) . . . . ?
C2 C3 C4 C5 1.9(10) . . . . ?
C2 C3 C30 C31 -1.4(11) . . . . ?
C2 C3 C30 C32 -122.3(7) . . . . ?
C2 C3 C30 C33 117.7(7) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C3 C4 C5 C7 -177.6(6) . . . . ?
C4 C3 C30 C31 -178.6(7) . . . . ?
C4 C3 C30 C32 60.6(8) . . . . ?
C4 C3 C30 C33 -59.5(9) . . . . ?
C4 C5 C6 O1 178.8(5) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C4 C5 C7 C8 87.2(7) . . . . ?
C5 C7 C8 C9 -83.2(8) . . . . ?
C5 C7 C8 C13 92.3(7) . . . . ?
C6 C1 C2 C3 1.7(9) . . . . ?
C6 C1 C29 C26 117.7(6) . . . . ?
C6 C1 C29 C49 -142.7(9) . . . . ?
C6 C1 C28 C26 76.4(8) . . . . ?
C6 C1 C28 C50 -52.6(8) . . . . ?
C6 C5 C7 C8 -89.8(7) . . . . ?
C7 C5 C6 O1 -4.2(9) . . . . ?
C7 C5 C6 C1 176.5(6) . . . . ?
C7 C8 C9 C10 177.2(7) . . . . ?
C7 C8 C13 O2 3.8(10) . . . . ?
C7 C8 C13 C12 -178.4(6) . . . . ?
C8 C9 C10 C11 1.0(13) . . . . ?
C8 C9 C10 C34 -176.1(9) . . . . ?
C9 C8 C13 O2 179.4(6) . . . . ?
C9 C8 C13 C12 -2.8(10) . . . . ?
C9 C10 C11 C12 -2.7(13) . . . . ?
C9 C10 C34 C35 5.0(15) . . . . ?
C9 C10 C34 C36 -118.7(12) . . . . ?
C9 C10 C34 C37 124.7(11) . . . . ?
C10 C11 C12 C13 1.6(13) . . . . ?
C10 C11 C12 C14 -175.4(8) . . . . ?
C11 C10 C34 C35 -172.0(9) . . . . ?
C11 C10 C34 C36 64.3(15) . . . . ?
C11 C10 C34 C37 -52.3(12) . . . . ?
C11 C12 C13 O2 179.1(7) . . . . ?
C11 C12 C13 C8 1.3(11) . . . . ?
C11 C12 C14 C15 84.5(8) . . . . ?
C12 C14 C15 C16 -83.4(7) . . . . ?
C12 C14 C15 C20 92.2(7) . . . . ?
C13 C8 C9 C10 1.7(12) . . . . ?
C13 C12 C14 C15 -92.6(8) . . . . ?
C14 C12 C13 O2 -3.9(10) . . . . ?
C14 C12 C13 C8 178.3(6) . . . . ?
C14 C15 C16 C17 175.3(6) . . . . ?
C14 C15 C20 O3 5.1(8) . . . . ?
C14 C15 C20 C19 -177.6(5) . . . . ?
C15 C16 C17 C18 1.7(9) . . . . ?
C15 C16 C17 C38 -176.3(6) . . . . ?
C16 C15 C20 O3 -179.4(5) . . . . ?
C16 C15 C20 C19 -2.1(8) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C16 C17 C38 C39 169.4(11) . . . . ?
C16 C17 C38 C41 60.7(13) . . . . ?
C16 C17 C38 C43 -69.1(15) . . . . ?
C16 C17 C38 C40 114.5(12) . . . . ?
C16 C17 C38 C42 3.7(13) . . . . ?
C16 C17 C38 C44 -118.4(13) . . . . ?
C17 C18 C19 C20 -1.6(9) . . . . ?
C17 C18 C19 C21 -174.4(5) . . . . ?
C18 C17 C38 C39 -8.4(14) . . . . ?
C18 C17 C38 C41 -117.1(12) . . . . ?
C18 C17 C38 C43 113.1(14) . . . . ?
C18 C17 C38 C40 -63.3(14) . . . . ?
C18 C17 C38 C42 -174.1(11) . . . . ?
C18 C17 C38 C44 63.8(13) . . . . ?
C18 C19 C20 O3 -179.8(5) . . . . ?
C18 C19 C20 C15 3.0(8) . . . . ?
C18 C19 C21 C22 82.0(7) . . . . ?
C19 C21 C22 C23 -86.0(7) . . . . ?
C19 C21 C22 C27 91.4(6) . . . . ?
C20 C15 C16 C17 -0.3(9) . . . . ?
C20 C19 C21 C22 -90.7(6) . . . . ?
C21 C19 C20 O3 -7.1(8) . . . . ?
C21 C19 C20 C15 175.8(5) . . . . ?
C21 C22 C23 C24 176.3(6) . . . . ?
C21 C22 C27 O4 3.7(8) . . . . ?
C21 C22 C27 C26 -176.9(5) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C22 C23 C24 C45 -177.7(6) . . . . ?
C23 C22 C27 O4 -178.9(5) . . . . ?
C23 C22 C27 C26 0.4(8) . . . . ?
C23 C24 C25 C26 0.7(9) . . . . ?
C23 C24 C45 C46 59.1(10) . . . . ?
C23 C24 C45 C47 -61.4(8) . . . . ?
C23 C24 C45 C48 -179.2(7) . . . . ?
C24 C25 C26 C27 -1.4(9) . . . . ?
C24 C25 C26 C29 -179.9(9) . . . . ?
C24 C25 C26 C28 -178.5(5) . . . . ?
C25 C24 C45 C46 -119.1(8) . . . . ?
C25 C24 C45 C47 120.4(7) . . . . ?
C25 C24 C45 C48 2.6(10) . . . . ?
C25 C26 C27 O4 -179.9(5) . . . . ?
C25 C26 C27 C22 0.8(8) . . . . ?
C25 C26 C29 C1 58.9(12) . . . . ?
C25 C26 C29 C49 -41.5(15) . . . . ?
C25 C26 C28 C1 97.7(7) . . . . ?
C25 C26 C28 C50 -133.6(6) . . . . ?
C26 C29 C49 C51 -79.5(10) . . . . ?
C26 C29 C49 C76 175.5(8) . . . . ?
C26 C28 C50 C51 59.6(7) . . . . ?
C26 C28 C50 C76 175.2(5) . . . . ?
C27 C22 C23 C24 -1.2(9) . . . . ?
C27 C26 C29 C1 -119.8(6) . . . . ?
C27 C26 C29 C49 139.8(9) . . . . ?
C27 C26 C28 C1 -79.1(8) . . . . ?
C27 C26 C28 C50 49.6(8) . . . . ?
C30 C3 C4 C5 179.3(6) . . . . ?
C34 C10 C11 C12 174.6(9) . . . . ?
C38 C17 C18 C19 177.1(6) . . . . ?
C45 C24 C25 C26 179.0(6) . . . . ?
C51 C52 C53 C54 1.8(9) . . . . ?
C51 C52 C53 C78 -178.7(6) . . . . ?
C52 C51 C56 O5 179.8(5) . . . . ?
C52 C51 C56 C55 -2.6(8) . . . . ?
C52 C51 C49 C76 -120.6(8) . . . . ?
C52 C51 C49 C29 135.5(9) . . . . ?
C52 C51 C50 C76 -76.6(7) . . . . ?
C52 C51 C50 C28 41.1(8) . . . . ?
C52 C53 C54 C55 -2.7(8) . . . . ?
C52 C53 C78 C79 -55.9(9) . . . . ?
C52 C53 C78 C80 -176.1(6) . . . . ?
C52 C53 C78 C81 63.1(8) . . . . ?
C53 C54 C55 C56 1.0(9) . . . . ?
C53 C54 C55 C57 -174.0(6) . . . . ?
C54 C53 C78 C79 123.5(7) . . . . ?
C54 C53 C78 C80 3.3(9) . . . . ?
C54 C53 C78 C81 -117.4(7) . . . . ?
C54 C55 C56 O5 179.4(5) . . . . ?
C54 C55 C56 C51 1.8(8) . . . . ?
C54 C55 C57 C58 84.7(7) . . . . ?
C55 C57 C58 C59 -82.3(7) . . . . ?
C55 C57 C58 C63 93.2(6) . . . . ?
C56 C51 C52 C53 0.8(9) . . . . ?
C56 C51 C49 C76 50.1(16) . . . . ?
C56 C51 C49 C29 -53.8(17) . . . . ?
C56 C51 C50 C76 100.5(6) . . . . ?
C56 C51 C50 C28 -141.8(5) . . . . ?
C56 C55 C57 C58 -90.4(6) . . . . ?
C57 C55 C56 O5 -5.6(8) . . . . ?
C57 C55 C56 C51 176.8(5) . . . . ?
C57 C58 C59 C60 175.2(6) . . . . ?
C57 C58 C63 O6 4.7(10) . . . . ?
C57 C58 C63 C62 -176.9(6) . . . . ?
C58 C59 C60 C61 2.3(10) . . . . ?
C58 C59 C60 C82 -179.2(6) . . . . ?
C59 C58 C63 O6 -179.7(6) . . . . ?
C59 C58 C63 C62 -1.4(10) . . . . ?
C59 C60 C61 C62 -2.7(11) . . . . ?
C59 C60 C82 C83 4.9(11) . . . . ?
C59 C60 C82 C84 -115.5(8) . . . . ?
C59 C60 C82 C85 122.9(8) . . . . ?
C60 C61 C62 C63 1.1(12) . . . . ?
C60 C61 C62 C64 -176.7(7) . . . . ?
C61 C60 C82 C83 -176.5(8) . . . . ?
C61 C60 C82 C84 63.1(10) . . . . ?
C61 C60 C82 C85 -58.6(9) . . . . ?
C61 C62 C63 O6 179.3(6) . . . . ?
C61 C62 C63 C58 1.0(10) . . . . ?
C61 C62 C64 C65 84.4(9) . . . . ?
C62 C64 C65 C66 -87.9(8) . . . . ?
C62 C64 C65 C70 89.7(7) . . . . ?
C63 C58 C59 C60 -0.3(10) . . . . ?
C63 C62 C64 C65 -93.4(8) . . . . ?
C64 C62 C63 O6 -2.9(11) . . . . ?
C64 C62 C63 C58 178.8(6) . . . . ?
C64 C65 C66 C67 177.1(7) . . . . ?
C64 C65 C70 O7 3.8(9) . . . . ?
C64 C65 C70 C69 -176.3(6) . . . . ?
C65 C66 C67 C68 -0.4(12) . . . . ?
C65 C66 C67 C86 -175.0(7) . . . . ?
C65 C66 C67 C86A 171.8(15) . . . . ?
C66 C65 C70 O7 -178.5(5) . . . . ?
C66 C65 C70 C69 1.5(9) . . . . ?
C66 C67 C68 C69 0.6(11) . . . . ?
C66 C67 C86 C87 10.7(12) . . . . ?
C66 C67 C86 C88 -106.3(12) . . . . ?
C66 C67 C86 C89 127.6(11) . . . . ?
C66 C67 C86A C89A -177.9(17) . . . . ?
C66 C67 C86A C87A 62(2) . . . . ?
C66 C67 C86A C88A -52(2) . . . . ?
C67 C68 C69 C70 0.3(10) . . . . ?
C67 C68 C69 C71 -176.0(6) . . . . ?
C68 C67 C86 C87 -163.4(9) . . . . ?
C68 C67 C86 C88 79.6(12) . . . . ?
C68 C67 C86 C89 -46.5(15) . . . . ?
C68 C67 C86A C89A -5(2) . . . . ?
C68 C67 C86A C87A -125.0(16) . . . . ?
C68 C67 C86A C88A 120.7(18) . . . . ?
C68 C69 C70 O7 178.6(6) . . . . ?
C68 C69 C70 C65 -1.4(9) . . . . ?
C68 C69 C71 C72 85.7(7) . . . . ?
C69 C71 C72 C73 -83.5(8) . . . . ?
C69 C71 C72 C77 90.6(6) . . . . ?
C70 C65 C66 C67 -0.6(11) . . . . ?
C70 C69 C71 C72 -90.5(7) . . . . ?
C71 C69 C70 O7 -5.3(9) . . . . ?
C71 C69 C70 C65 174.8(6) . . . . ?
C71 C72 C73 C74 176.0(7) . . . . ?
C71 C72 C77 O8 5.2(9) . . . . ?
C71 C72 C77 C76 -178.7(6) . . . . ?
C72 C73 C74 C75 1.6(10) . . . . ?
C72 C73 C74 C90 -179.1(7) . . . . ?
C73 C72 C77 O8 179.3(5) . . . . ?
C73 C72 C77 C76 -4.5(9) . . . . ?
C73 C74 C75 C76 -2.8(10) . . . . ?
C73 C74 C90 C91 60.2(13) . . . . ?
C73 C74 C90 C93 -49.4(14) . . . . ?
C73 C74 C90 C95 178.9(13) . . . . ?
C73 C74 C90 C92 -4.6(15) . . . . ?
C73 C74 C90 C94 -118.6(11) . . . . ?
C73 C74 C90 C96 131.0(10) . . . . ?
C74 C75 C76 C77 0.3(9) . . . . ?
C74 C75 C76 C49 -174.2(7) . . . . ?
C74 C75 C76 C50 -177.7(6) . . . . ?
C75 C74 C90 C91 -120.5(11) . . . . ?
C75 C74 C90 C93 129.9(11) . . . . ?
C75 C74 C90 C95 -1.9(16) . . . . ?
C75 C74 C90 C92 174.7(12) . . . . ?
C75 C74 C90 C94 60.6(12) . . . . ?
C75 C74 C90 C96 -49.7(12) . . . . ?
C75 C76 C77 O8 179.5(5) . . . . ?
C75 C76 C77 C72 3.4(8) . . . . ?
C75 C76 C49 C51 120.2(8) . . . . ?
C75 C76 C49 C29 -133.8(9) . . . . ?
C75 C76 C50 C51 76.2(7) . . . . ?
C75 C76 C50 C28 -40.9(8) . . . . ?
C77 C72 C73 C74 1.9(10) . . . . ?
C77 C76 C49 C51 -50.7(16) . . . . ?
C77 C76 C49 C29 55.3(16) . . . . ?
C77 C76 C50 C51 -101.8(6) . . . . ?
C77 C76 C50 C28 141.1(5) . . . . ?
C78 C53 C54 C55 177.9(6) . . . . ?
C82 C60 C61 C62 178.7(7) . . . . ?
C86 C67 C68 C69 174.7(8) . . . . ?
C90 C74 C75 C76 177.9(7) . . . . ?
C99 N1 C98 O19 -178.6(12) . . . . ?
C100 N1 C98 O19 -2(2) . . . . ?
C102 N2 C101 O14 173(3) . . . . ?
C103 N2 C101 O14 -8(3) . . . . ?
C106 N3 C105 O17 -172.5(10) . . . . ?
C107 N3 C105 O17 -10.0(18) . . . . ?
C109 N4 C108 O18 -178.0(9) . . . . ?
C110 N4 C108 O18 1.5(19) . . . . ?
O13 Mn1 O1 Na1 4.5(4) 2_566 . . . ?
O13 Mn1 O1 C6 -171.2(5) 2_566 . . . ?
C29 C1 C2 C3 -178.9(10) . . . . ?
C29 C1 C6 O1 1.0(8) . . . . ?
C29 C1 C6 C5 -179.7(7) . . . . ?
C29 C26 C27 O4 -0.7(7) . . . . ?
C29 C26 C27 C22 180.0(6) . . . . ?
C49 C51 C52 C53 175.0(8) . . . . ?
C49 C51 C56 O5 10.3(15) . . . . ?
C49 C51 C56 C55 -172.1(12) . . . . ?
C49 C76 C77 O8 -10.8(14) . . . . ?
C49 C76 C77 C72 173.1(11) . . . . ?
O11 Mn1 O1 Na1 -12.97(19) 2_566 . . . ?
O11 Mn1 O1 C6 171.3(5) 2_566 . . . ?
C28 C1 C2 C3 177.5(6) . . . . ?
C28 C1 C6 O1 5.5(9) . . . . ?
C28 C1 C6 C5 -175.2(5) . . . . ?
C28 C26 C27 O4 -3.2(9) . . . . ?
C28 C26 C27 C22 177.5(5) . . . . ?
C50 C51 C52 C53 177.7(5) . . . . ?
C50 C51 C56 O5 2.4(7) . . . . ?
C50 C51 C56 C55 180.0(5) . . . . ?
C50 C76 C77 O8 -2.3(7) . . . . ?
C50 C76 C77 C72 -178.4(5) . . . . ?
C86A C67 C68 C69 -173.5(11) . . . . ?
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 -0.878 -0.878 -0.878 607.3 124.6 ?
