#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:03:59 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300700 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/02/7250276.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_7250276
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
'2(C147 H198 Cl Mn3 Na6 O22 S7), 10(C2 H3 N), 2[CH3CN]'
_chemical_formula_sum            'C318 H432 Cl2 Mn6 N12 Na12 O44 S14'
_chemical_formula_weight         6251.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 100.104(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   34.6511(7)
_cell_length_b                   20.6506(5)
_cell_length_c                   24.2274(6)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.48
_cell_measurement_theta_min      2.97
_cell_volume                     17067.4(7)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_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_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_number            16571
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.511
_diffrn_reflns_theta_min         2.974
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.371
_exptl_absorpt_correction_T_max  0.753578
_exptl_absorpt_correction_T_min  0.473794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1042 before and 0.0688 after correction.
 
For component 2:
 wR2(int) was 0.1211 before and 0.0763 after correction.
 The Ratio of minimum to maximum transmission is 0.63.

Final HKLF 4 output contains 137474 reflections, Rint = 0.0841
 (41283 with I > 3sig(I), Rint = 0.0564)
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             6632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         16571
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1094
_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)+(0.1125P)²+171.0843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2704
_refine_ls_wR_factor_ref         0.2844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13077
_reflns_number_total             16571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00285k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7250276--7250277.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7250276
_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   0.552
_shelx_estimated_absorpt_t_min   0.431
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C41-C37 = C40-C37 = C39-C37 = C38-C37 = C43-C37 = C42-C37
 1.54 with sigma of 0.02
 S5-C78 = S5-C77 = S4-C77 = S4-C78
 1.8 with sigma of 0.02
 C80-C79
 1.45 with sigma of 0.02
 N1-C80
 1.15 with sigma of 0.02
 C39-C41
 2.54 with sigma of 0.02
 C41-C43
 2.54 with sigma of 0.02
 C43-C39
 2.54 with sigma of 0.02
 C40-C42
 2.54 with sigma of 0.02
 C42-C38
 2.54 with sigma of 0.02
 C38-C40
 2.54 with sigma of 0.02
 C37-C38 \\sim C37-C43
 with sigma of 0.02
 C37-C40 \\sim C37-C39
 with sigma of 0.02
 C37-C42 \\sim C37-C41
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S1, O10, C71, C72
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S3, O12, C75, C76
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C37, C38, C40, C42, C39, C41, C43
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C79, C80, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: H77A(0.75) H77B(0.75) H77C(0.75) H77D(0.25) H77E(0.25) H77F(0.25)
 H78A(0.75) H78B(0.75) H78C(0.75) H78D(0.25) H78E(0.25) H78F(0.25) S4(0.75)
 C38(0.6) H38A(0.6) H38B(0.6) H38C(0.6) C40(0.6) H40A(0.6) H40B(0.6) H40C(0.6)
 C42(0.6) H42A(0.6) H42B(0.6) H42C(0.6) Cl1(0.5) S5(0.25) O8(0.5) C39(0.4)
 H39A(0.4) H39B(0.4) H39C(0.4) C41(0.4) H41A(0.4) H41B(0.4) H41C(0.4) C43(0.4)
 H43A(0.4) H43B(0.4) H43C(0.4) S2(0.5) O7(0.5) O9(0.5) O11(0.5) C73(0.5)
 H73A(0.5) H73B(0.5) H73C(0.5) C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5) H81A(0.5)
 H81B(0.5) H81C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C48(H48A,H48B),
 C55(H55A,H55B)
5.b Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C39(H39A,H39B,
 H39C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18), C23(H23), C25(H25),
 C50(H50), C52(H52), C57(H57), C59(H59)
5.d 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), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C77(H77D,H77E,H77F), C78(H78A,H78B,H78C),
 C78(H78D,H78E,H78F), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C)
;
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.42225(2) 0.47045(5) 0.72977(4) 0.0419(3) Uani 1 1 d . . . . .
Mn2 Mn 0.5000 0.69980(5) 0.7500 0.0340(3) Uani 1 2 d S T P . .
S1 S 0.49890(5) 0.31292(10) 0.57262(9) 0.0697(6) Uani 1 1 d . U . . .
S3 S 0.63839(10) 0.67457(13) 0.64274(11) 0.1055(10) Uani 1 1 d . U . . .
Na1 Na 0.50086(5) 0.44266(9) 0.66030(8) 0.0296(4) Uani 1 1 d . . . . .
Na2 Na 0.55949(6) 0.60453(9) 0.67871(8) 0.0336(4) Uani 1 1 d . . . . .
Na3 Na 0.44236(5) 0.60496(9) 0.64834(8) 0.0294(4) Uani 1 1 d . . . . .
O1 O 0.43896(11) 0.4110(3) 0.79022(18) 0.0599(13) Uani 1 1 d . . . . .
O2 O 0.44045(11) 0.4120(3) 0.67816(18) 0.0551(12) Uani 1 1 d . . . . .
O3 O 0.40014(12) 0.52502(19) 0.66758(15) 0.0421(9) Uani 1 1 d . . . . .
O4 O 0.39856(14) 0.5242(2) 0.77961(16) 0.0489(11) Uani 1 1 d . . . . .
O5 O 0.45912(12) 0.70536(17) 0.68510(15) 0.0410(9) Uani 1 1 d . . . . .
O6 O 0.53912(12) 0.70432(17) 0.70255(15) 0.0399(9) Uani 1 1 d . . . . .
O10 O 0.49923(13) 0.3848(2) 0.58142(16) 0.0538(10) Uani 1 1 d . U . . .
O12 O 0.5997(3) 0.6383(3) 0.6228(3) 0.1068(16) Uani 1 1 d . U . . .
O13 O 0.40483(14) 0.6422(2) 0.56837(19) 0.0593(12) Uani 1 1 d . . . . .
C1 C 0.39062(17) 0.3699(3) 0.8419(2) 0.0444(14) Uani 1 1 d . . . . .
C2 C 0.36841(19) 0.3187(3) 0.8539(3) 0.0513(15) Uani 1 1 d . . . . .
H2 H 0.3509 0.3254 0.8795 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3702(2) 0.2575(3) 0.8307(3) 0.0611(18) Uani 1 1 d . . . . .
C4 C 0.3958(3) 0.2491(4) 0.7936(4) 0.077(2) Uani 1 1 d . . . . .
H4 H 0.3977 0.2075 0.7775 0.093 Uiso 1 1 calc R U . . .
C5 C 0.4190(2) 0.2992(4) 0.7786(3) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.41676(18) 0.3607(4) 0.8029(3) 0.0564(18) Uani 1 1 d . . . . .
C7 C 0.4440(3) 0.2900(5) 0.7342(4) 0.084(3) Uani 1 1 d . . . . .
H7A H 0.4549 0.2456 0.7366 0.101 Uiso 1 1 calc R U . . .
H7B H 0.4661 0.3211 0.7404 0.101 Uiso 1 1 calc R U . . .
C8 C 0.4192(2) 0.3009(4) 0.6763(3) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.3952(3) 0.2513(4) 0.6484(4) 0.074(2) Uani 1 1 d . . . . .
H9 H 0.3970 0.2090 0.6642 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3690(2) 0.2620(3) 0.5985(3) 0.0584(18) Uani 1 1 d . . . . .
C11 C 0.3691(2) 0.3235(3) 0.5751(3) 0.0464(14) Uani 1 1 d . . . . .
H11 H 0.3522 0.3320 0.5405 0.056 Uiso 1 1 calc R U . . .
C12 C 0.39311(16) 0.3729(3) 0.6005(2) 0.0414(13) Uani 1 1 d . . . . .
C13 C 0.41754(17) 0.3632(3) 0.6524(3) 0.0506(15) Uani 1 1 d . . . . .
C14 C 0.39010(16) 0.4392(3) 0.5736(2) 0.0412(13) Uani 1 1 d . . . . .
H14A H 0.4150 0.4628 0.5853 0.049 Uiso 1 1 calc R U . . .
H14B H 0.3858 0.4344 0.5323 0.049 Uiso 1 1 calc R U . . .
C15 C 0.35701(15) 0.4777(3) 0.5898(2) 0.0375(12) Uani 1 1 d . . . . .
C16 C 0.31924(17) 0.4719(3) 0.5597(3) 0.0472(14) Uani 1 1 d . . . . .
H16 H 0.3150 0.4447 0.5275 0.057 Uiso 1 1 calc R U . . .
C17 C 0.28730(19) 0.5042(4) 0.5744(3) 0.0615(18) Uani 1 1 d . . . . .
C18 C 0.2952(2) 0.5449(4) 0.6220(3) 0.0622(19) Uani 1 1 d . . . . .
H18 H 0.2743 0.5689 0.6326 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3322(2) 0.5509(3) 0.6533(3) 0.0477(14) Uani 1 1 d . . . . .
C20 C 0.36363(17) 0.5170(3) 0.6378(2) 0.0379(12) Uani 1 1 d . . . . .
C21 C 0.3378(3) 0.5903(3) 0.7064(3) 0.062(2) Uani 1 1 d . . . . .
H21A H 0.3196 0.6276 0.7019 0.074 Uiso 1 1 calc R U . . .
H21B H 0.3650 0.6071 0.7149 0.074 Uiso 1 1 calc R U . . .
C22 C 0.3297(2) 0.5470(3) 0.7542(3) 0.0509(16) Uani 1 1 d . . . . .
C23 C 0.2918(2) 0.5345(3) 0.7614(3) 0.0577(19) Uani 1 1 d . . . . .
H23 H 0.2709 0.5565 0.7384 0.069 Uiso 1 1 calc R U . . .
C24 C 0.2830(2) 0.4904(3) 0.8017(3) 0.0496(15) Uani 1 1 d . . . . .
C25 C 0.31472(18) 0.4618(3) 0.8354(2) 0.0408(13) Uani 1 1 d . . . . .
H25 H 0.3097 0.4330 0.8638 0.049 Uiso 1 1 calc R U . . .
C26 C 0.35352(17) 0.4723(3) 0.8304(2) 0.0373(12) Uani 1 1 d . . . . .
C27 C 0.3616(2) 0.5140(3) 0.7876(2) 0.0426(14) Uani 1 1 d . . . . .
C28 C 0.38640(18) 0.4365(3) 0.8663(2) 0.0462(14) Uani 1 1 d . . . . .
H28A H 0.3809 0.4324 0.9049 0.055 Uiso 1 1 calc R U . . .
H28B H 0.4112 0.4609 0.8680 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3447(3) 0.2009(3) 0.8451(4) 0.078(3) Uani 1 1 d . . . . .
C30 C 0.3102(4) 0.2234(5) 0.8712(6) 0.109(4) Uani 1 1 d . . . . .
H30A H 0.2955 0.1857 0.8808 0.164 Uiso 1 1 calc R U . . .
H30B H 0.2929 0.2507 0.8444 0.164 Uiso 1 1 calc R U . . .
H30C H 0.3198 0.2484 0.9052 0.164 Uiso 1 1 calc R U . . .
C31 C 0.3699(4) 0.1579(4) 0.8884(4) 0.106(4) Uani 1 1 d . . . . .
H31A H 0.3773 0.1820 0.9235 0.159 Uiso 1 1 calc R U . . .
H31B H 0.3936 0.1450 0.8743 0.159 Uiso 1 1 calc R U . . .
H31C H 0.3550 0.1192 0.8951 0.159 Uiso 1 1 calc R U . . .
C32 C 0.3302(4) 0.1612(5) 0.7942(4) 0.114(4) Uani 1 1 d . . . . .
H32A H 0.3168 0.1227 0.8050 0.170 Uiso 1 1 calc R U . . .
H32B H 0.3524 0.1480 0.7767 0.170 Uiso 1 1 calc R U . . .
H32C H 0.3118 0.1870 0.7675 0.170 Uiso 1 1 calc R U . . .
C33 C 0.3429(3) 0.2074(4) 0.5713(4) 0.076(2) Uani 1 1 d . . . . .
C34 C 0.3261(4) 0.1696(5) 0.6163(4) 0.121(5) Uani 1 1 d . . . . .
H34A H 0.3065 0.1386 0.5981 0.182 Uiso 1 1 calc R U . . .
H34B H 0.3139 0.1998 0.6392 0.182 Uiso 1 1 calc R U . . .
H34C H 0.3473 0.1461 0.6402 0.182 Uiso 1 1 calc R U . . .
C35 C 0.3680(3) 0.1612(4) 0.5425(4) 0.088(3) Uani 1 1 d . . . . .
H35A H 0.3900 0.1451 0.5702 0.132 Uiso 1 1 calc R U . . .
H35B H 0.3781 0.1844 0.5127 0.132 Uiso 1 1 calc R U . . .
H35C H 0.3519 0.1246 0.5262 0.132 Uiso 1 1 calc R U . . .
C36 C 0.3083(3) 0.2326(4) 0.5263(4) 0.081(3) Uani 1 1 d . . . . .
H36A H 0.2921 0.1960 0.5104 0.122 Uiso 1 1 calc R U . . .
H36B H 0.3188 0.2549 0.4964 0.122 Uiso 1 1 calc R U . . .
H36C H 0.2923 0.2629 0.5438 0.122 Uiso 1 1 calc R U . . .
C37 C 0.2458(2) 0.4980(5) 0.5416(4) 0.095(2) Uani 1 1 d D U . . .
C44 C 0.2405(2) 0.4772(4) 0.8067(3) 0.066(2) Uani 1 1 d . . . . .
C45 C 0.2180(3) 0.4551(7) 0.7483(5) 0.116(4) Uani 1 1 d . . . . .
H45A H 0.1905 0.4470 0.7507 0.174 Uiso 1 1 calc R U . . .
H45B H 0.2299 0.4153 0.7369 0.174 Uiso 1 1 calc R U . . .
H45C H 0.2195 0.4892 0.7206 0.174 Uiso 1 1 calc R U . . .
C46 C 0.2205(3) 0.5364(5) 0.8235(5) 0.100(3) Uani 1 1 d . . . . .
H46A H 0.2190 0.5693 0.7940 0.149 Uiso 1 1 calc R U . . .
H46B H 0.2353 0.5537 0.8585 0.149 Uiso 1 1 calc R U . . .
H46C H 0.1939 0.5252 0.8289 0.149 Uiso 1 1 calc R U . . .
C47 C 0.2364(3) 0.4211(5) 0.8462(5) 0.096(3) Uani 1 1 d . . . . .
H47A H 0.2085 0.4118 0.8452 0.144 Uiso 1 1 calc R U . . .
H47B H 0.2486 0.4327 0.8845 0.144 Uiso 1 1 calc R U . . .
H47C H 0.2493 0.3826 0.8343 0.144 Uiso 1 1 calc R U . . .
C48 C 0.39507(18) 0.7639(4) 0.7264(2) 0.0530(17) Uani 1 1 d . . . . .
H48A H 0.3983 0.7163 0.7267 0.064 Uiso 1 1 calc R U . . .
H48B H 0.3667 0.7737 0.7207 0.064 Uiso 1 1 calc R U . . .
C49 C 0.41258(16) 0.7927(3) 0.6793(2) 0.0447(14) Uani 1 1 d . . . . .
C50 C 0.39950(16) 0.8514(3) 0.6553(3) 0.0481(15) Uani 1 1 d . . . . .
H50 H 0.3779 0.8718 0.6675 0.058 Uiso 1 1 calc R U . . .
C51 C 0.41656(17) 0.8822(3) 0.6139(3) 0.0470(14) Uani 1 1 d . . . . .
C52 C 0.44764(16) 0.8506(3) 0.5967(2) 0.0377(12) Uani 1 1 d . . . . .
H52 H 0.4595 0.8696 0.5681 0.045 Uiso 1 1 calc R U . . .
C53 C 0.46221(15) 0.7916(2) 0.6200(2) 0.0319(11) Uani 1 1 d . . . . .
C54 C 0.44506(16) 0.7623(3) 0.6619(2) 0.0343(11) Uani 1 1 d . . . . .
C55 C 0.49757(16) 0.7621(2) 0.6018(2) 0.0337(11) Uani 1 1 d . . . . .
H55A H 0.4974 0.7146 0.6074 0.040 Uiso 1 1 calc R U . . .
H55B H 0.4970 0.7708 0.5615 0.040 Uiso 1 1 calc R U . . .
C56 C 0.53380(15) 0.7907(2) 0.63578(19) 0.0291(10) Uani 1 1 d . . . . .
C57 C 0.54777(16) 0.8507(2) 0.6201(2) 0.0361(11) Uani 1 1 d . . . . .
H57 H 0.5350 0.8704 0.5864 0.043 Uiso 1 1 calc R U . . .
C58 C 0.57948(18) 0.8826(3) 0.6519(3) 0.0461(14) Uani 1 1 d . . . . .
C59 C 0.59787(17) 0.8508(3) 0.7006(3) 0.0466(14) Uani 1 1 d . . . . .
H59 H 0.6201 0.8705 0.7228 0.056 Uiso 1 1 calc R U . . .
C60 C 0.58491(16) 0.7916(3) 0.7179(2) 0.0422(14) Uani 1 1 d . . . . .
C61 C 0.55214(16) 0.7617(3) 0.6863(2) 0.0337(11) Uani 1 1 d . . . . .
C62 C 0.4029(2) 0.9486(4) 0.5892(3) 0.0611(19) Uani 1 1 d . . . . .
C63 C 0.3686(4) 0.9735(6) 0.6106(6) 0.127(5) Uani 1 1 d . . . . .
H63A H 0.3502 0.9380 0.6130 0.191 Uiso 1 1 calc R U . . .
H63B H 0.3557 1.0069 0.5852 0.191 Uiso 1 1 calc R U . . .
H63C H 0.3771 0.9922 0.6480 0.191 Uiso 1 1 calc R U . . .
C64 C 0.3868(3) 0.9354(5) 0.5238(4) 0.093(3) Uani 1 1 d . . . . .
H64A H 0.4085 0.9208 0.5057 0.139 Uiso 1 1 calc R U . . .
H64B H 0.3757 0.9754 0.5060 0.139 Uiso 1 1 calc R U . . .
H64C H 0.3665 0.9019 0.5199 0.139 Uiso 1 1 calc R U . . .
C65 C 0.4355(2) 0.9939(4) 0.5895(6) 0.104(4) Uani 1 1 d . . . . .
H65A H 0.4480 1.0027 0.6282 0.156 Uiso 1 1 calc R U . . .
H65B H 0.4256 1.0344 0.5713 0.156 Uiso 1 1 calc R U . . .
H65C H 0.4547 0.9748 0.5690 0.156 Uiso 1 1 calc R U . . .
C66 C 0.5931(2) 0.9490(4) 0.6361(4) 0.065(2) Uani 1 1 d . . . . .
C67 C 0.6311(3) 0.9450(6) 0.6172(6) 0.122(5) Uani 1 1 d . . . . .
H67A H 0.6490 0.9177 0.6431 0.183 Uiso 1 1 calc R U . . .
H67B H 0.6422 0.9885 0.6163 0.183 Uiso 1 1 calc R U . . .
H67C H 0.6273 0.9260 0.5795 0.183 Uiso 1 1 calc R U . . .
C68 C 0.5986(4) 0.9944(5) 0.6896(5) 0.119(4) Uani 1 1 d . . . . .
H68A H 0.5728 1.0059 0.6982 0.179 Uiso 1 1 calc R U . . .
H68B H 0.6125 1.0339 0.6822 0.179 Uiso 1 1 calc R U . . .
H68C H 0.6138 0.9715 0.7217 0.179 Uiso 1 1 calc R U . . .
C69 C 0.5626(3) 0.9836(4) 0.5949(6) 0.123(5) Uani 1 1 d . . . . .
H69A H 0.5592 0.9614 0.5586 0.185 Uiso 1 1 calc R U . . .
H69B H 0.5710 1.0283 0.5904 0.185 Uiso 1 1 calc R U . . .
H69C H 0.5377 0.9836 0.6088 0.185 Uiso 1 1 calc R U . . .
C70 C 0.5000 0.5489(3) 0.7500 0.0231(13) Uani 1 2 d S T P . .
C71 C 0.4603(2) 0.2962(6) 0.5159(4) 0.105(3) Uani 1 1 d . U . . .
H71A H 0.4352 0.2985 0.5289 0.157 Uiso 1 1 calc R U . . .
H71B H 0.4638 0.2527 0.5014 0.157 Uiso 1 1 calc R U . . .
H71C H 0.4607 0.3282 0.4861 0.157 Uiso 1 1 calc R U . . .
C72 C 0.5393(2) 0.2957(5) 0.5395(4) 0.092(3) Uani 1 1 d . U . . .
H72A H 0.5405 0.3277 0.5100 0.138 Uiso 1 1 calc R U . . .
H72B H 0.5363 0.2523 0.5230 0.138 Uiso 1 1 calc R U . . .
H72C H 0.5636 0.2975 0.5672 0.138 Uiso 1 1 calc R U . . .
C75 C 0.6361(4) 0.7473(5) 0.6021(5) 0.109(3) Uani 1 1 d . U . . .
H75A H 0.6286 0.7367 0.5623 0.163 Uiso 1 1 calc R U . . .
H75B H 0.6619 0.7683 0.6086 0.163 Uiso 1 1 calc R U . . .
H75C H 0.6167 0.7767 0.6133 0.163 Uiso 1 1 calc R U . . .
C76 C 0.6747(4) 0.6340(5) 0.6105(5) 0.117(3) Uani 1 1 d . U . . .
H76A H 0.6794 0.5905 0.6266 0.175 Uiso 1 1 calc R U . . .
H76B H 0.6991 0.6588 0.6172 0.175 Uiso 1 1 calc R U . . .
H76C H 0.6652 0.6304 0.5700 0.175 Uiso 1 1 calc R U . . .
C77 C 0.3347(2) 0.6307(4) 0.5083(4) 0.076(2) Uani 1 1 d D . . . .
H77A H 0.3487 0.6240 0.4770 0.113 Uiso 0.75 1 calc R U P A 1
H77B H 0.3110 0.6565 0.4955 0.113 Uiso 0.75 1 calc R U P A 1
H77C H 0.3272 0.5887 0.5220 0.113 Uiso 0.75 1 calc R U P A 1
H77D H 0.3435 0.5856 0.5089 0.113 Uiso 0.25 1 calc R U P B 2
H77E H 0.3212 0.6418 0.4705 0.113 Uiso 0.25 1 calc R U P B 2
H77F H 0.3166 0.6361 0.5349 0.113 Uiso 0.25 1 calc R U P B 2
C78 C 0.3670(4) 0.7530(5) 0.5312(5) 0.114(4) Uani 1 1 d D . . . .
H78A H 0.3851 0.7817 0.5555 0.171 Uiso 0.75 1 calc R U P C 1
H78B H 0.3405 0.7717 0.5254 0.171 Uiso 0.75 1 calc R U P C 1
H78C H 0.3756 0.7482 0.4950 0.171 Uiso 0.75 1 calc R U P C 1
H78D H 0.3478 0.7598 0.5560 0.171 Uiso 0.25 1 calc R U P D 2
H78E H 0.3565 0.7700 0.4938 0.171 Uiso 0.25 1 calc R U P D 2
H78F H 0.3913 0.7757 0.5465 0.171 Uiso 0.25 1 calc R U P D 2
S4 S 0.36632(7) 0.67330(12) 0.56467(10) 0.0559(5) Uani 0.75 1 d D . P E 1
C38 C 0.2453(4) 0.4515(7) 0.4890(5) 0.083(4) Uani 0.6 1 d D U P F 1
H38A H 0.2649 0.4663 0.4672 0.124 Uiso 0.6 1 calc R U P F 1
H38B H 0.2514 0.4072 0.5021 0.124 Uiso 0.6 1 calc R U P F 1
H38C H 0.2192 0.4525 0.4654 0.124 Uiso 0.6 1 calc R U P F 1
C40 C 0.2327(4) 0.5673(6) 0.5156(6) 0.089(3) Uani 0.6 1 d D U P F 1
H40A H 0.2515 0.5821 0.4925 0.133 Uiso 0.6 1 calc R U P F 1
H40B H 0.2066 0.5639 0.4924 0.133 Uiso 0.6 1 calc R U P F 1
H40C H 0.2319 0.5984 0.5460 0.133 Uiso 0.6 1 calc R U P F 1
C42 C 0.2162(4) 0.4775(10) 0.5765(6) 0.108(4) Uani 0.6 1 d D U P F 1
H42A H 0.1903 0.4746 0.5528 0.162 Uiso 0.6 1 calc R U P F 1
H42B H 0.2236 0.4351 0.5933 0.162 Uiso 0.6 1 calc R U P F 1
H42C H 0.2155 0.5094 0.6063 0.162 Uiso 0.6 1 calc R U P F 1
Cl1 Cl 0.5022(2) 0.5569(3) 0.6041(3) 0.0248(10) Uani 0.5 1 d . . P G 2
S5 S 0.3751(3) 0.6816(5) 0.5272(3) 0.077(3) Uani 0.25 1 d D . P E 2
O8 O 0.46267(17) 0.5540(3) 0.7416(3) 0.0237(13) Uani 0.5 1 d . . P G 2
C39 C 0.2436(9) 0.4828(14) 0.4792(6) 0.109(6) Uani 0.4 1 d D U P F 2
H39A H 0.2629 0.4493 0.4749 0.163 Uiso 0.4 1 calc R U P F 2
H39B H 0.2172 0.4672 0.4634 0.163 Uiso 0.4 1 calc R U P F 2
H39C H 0.2492 0.5221 0.4594 0.163 Uiso 0.4 1 calc R U P F 2
C41 C 0.2179(6) 0.5489(10) 0.5560(11) 0.114(6) Uani 0.4 1 d D U P F 2
H41A H 0.1919 0.5419 0.5334 0.171 Uiso 0.4 1 calc R U P F 2
H41B H 0.2162 0.5458 0.5959 0.171 Uiso 0.4 1 calc R U P F 2
H41C H 0.2275 0.5919 0.5481 0.171 Uiso 0.4 1 calc R U P F 2
C43 C 0.2317(6) 0.4311(9) 0.5679(9) 0.095(4) Uani 0.4 1 d D U P F 2
H43A H 0.2486 0.3954 0.5602 0.143 Uiso 0.4 1 calc R U P F 2
H43B H 0.2335 0.4361 0.6086 0.143 Uiso 0.4 1 calc R U P F 2
H43C H 0.2045 0.4218 0.5508 0.143 Uiso 0.4 1 calc R U P F 2
S2 S 0.50035(7) 0.57131(11) 0.55643(10) 0.0260(5) Uani 0.5 1 d . . P G -1
O7 O 0.48376(17) 0.4930(3) 0.7454(3) 0.0244(13) Uani 0.5 1 d . . P G -1
O9 O 0.47838(17) 0.5999(3) 0.7440(2) 0.0212(12) Uani 0.5 1 d . . P G -1
O11 O 0.4992(6) 0.5497(10) 0.6195(7) 0.022(3) Uani 0.5 1 d . . P G -1
C73 C 0.4605(3) 0.5294(5) 0.5142(4) 0.034(2) Uani 0.5 1 d . . P G -1
H73A H 0.4626 0.4830 0.5226 0.051 Uiso 0.5 1 calc R U P G -1
H73B H 0.4616 0.5363 0.4744 0.051 Uiso 0.5 1 calc R U P G -1
H73C H 0.4356 0.5461 0.5223 0.051 Uiso 0.5 1 calc R U P G -1
C74 C 0.5398(3) 0.5275(5) 0.5359(4) 0.034(2) Uani 0.5 1 d . . P G -1
H74A H 0.5648 0.5451 0.5555 0.051 Uiso 0.5 1 calc R U P G -1
H74B H 0.5386 0.5318 0.4953 0.051 Uiso 0.5 1 calc R U P G -1
H74C H 0.5378 0.4817 0.5456 0.051 Uiso 0.5 1 calc R U P G -1
C79 C 0.3183(2) 0.3678(4) 0.6991(3) 0.0686(19) Uani 1 1 d D U . . .
H79A H 0.3353 0.3655 0.6707 0.103 Uiso 1 1 calc R U . . .
H79B H 0.3324 0.3507 0.7347 0.103 Uiso 1 1 calc R U . . .
H79C H 0.3110 0.4129 0.7041 0.103 Uiso 1 1 calc R U . . .
N2 N 0.5000 1.0235(4) 0.7500 0.087(3) Uani 1 2 d S T P . .
C81 C 0.5000 0.8978(4) 0.7500 0.047(2) Uani 1 2 d S T P . .
H81A H 0.4966 0.8820 0.7113 0.071 Uiso 0.5 1 calc R U P H -1
H81B H 0.4784 0.8820 0.7676 0.071 Uiso 0.5 1 calc R U P H -1
H81C H 0.5250 0.8820 0.7711 0.071 Uiso 0.5 1 calc R U P H -1
C82 C 0.5000 0.9672(4) 0.7500 0.053(2) Uani 1 2 d S T P . .
N3 N 0.5017(3) 0.1324(5) 0.5386(4) 0.104(3) Uani 1 1 d . . . . .
C83 C 0.5024(4) 0.1466(7) 0.6454(5) 0.120(4) Uani 1 1 d . . . . .
H83A H 0.4927 0.1901 0.6518 0.179 Uiso 1 1 calc R U . . .
H83B H 0.5293 0.1420 0.6659 0.179 Uiso 1 1 calc R U . . .
H83C H 0.4856 0.1142 0.6588 0.179 Uiso 1 1 calc R U . . .
C84 C 0.5019(3) 0.1372(5) 0.5850(4) 0.083(3) Uani 1 1 d . . . . .
C80 C 0.2830(3) 0.3293(6) 0.6808(8) 0.152(6) Uani 1 1 d D U . . .
N1 N 0.2556(4) 0.2943(8) 0.6738(11) 0.262(10) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.3331 0.5567 '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 Na2 91.46(17) . 2_656 ?
O1 Mn1 O2 90.3(2) . . ?
O1 Mn1 O3 173.75(17) . . ?
O1 Mn1 O4 89.7(2) . . ?
O1 Mn1 O8 107.5(2) . . ?
O1 Mn1 O7 81.2(2) . . ?
O2 Mn1 Na2 148.99(13) . 2_656 ?
O2 Mn1 O3 89.40(19) . . ?
O2 Mn1 O4 173.71(17) . . ?
O2 Mn1 O8 107.6(2) . . ?
O2 Mn1 O7 79.7(2) . . ?
O3 Mn1 Na2 92.02(12) . 2_656 ?
O3 Mn1 O8 78.53(18) . . ?
O3 Mn1 O7 104.9(2) . . ?
O4 Mn1 Na2 37.29(12) . 2_656 ?
O4 Mn1 O3 89.91(18) . . ?
O4 Mn1 O8 78.4(2) . . ?
O4 Mn1 O7 106.5(2) . . ?
O8 Mn1 Na2 42.85(17) . 2_656 ?
O7 Mn1 Na2 69.96(17) . 2_656 ?
O5 Mn2 O5 173.2(2) . 2_656 ?
O5 Mn2 O6 90.21(16) 2_656 2_656 ?
O5 Mn2 O6 89.46(17) 2_656 . ?
O5 Mn2 O6 90.21(16) . . ?
O5 Mn2 O6 89.46(17) . 2_656 ?
O5 Mn2 O9 78.94(18) . . ?
O5 Mn2 O9 107.70(19) 2_656 . ?
O6 Mn2 O6 174.5(2) . 2_656 ?
O6 Mn2 O9 105.9(2) . . ?
O6 Mn2 O9 79.43(19) 2_656 . ?
O10 S1 C71 106.8(5) . . ?
O10 S1 C72 106.1(4) . . ?
C72 S1 C71 99.1(4) . . ?
O12 S3 C75 106.6(5) . . ?
O12 S3 C76 105.8(6) . . ?
C75 S3 C76 96.8(4) . . ?
O1 Na1 Mn1 31.40(12) 2_656 2_656 ?
O1 Na1 Cl1 114.2(2) 2_656 . ?
O1 Na1 O7 90.74(19) 2_656 . ?
O1 Na1 O11 115.2(5) 2_656 . ?
O2 Na1 Mn1 120.20(13) . 2_656 ?
O2 Na1 O1 126.38(19) . 2_656 ?
O2 Na1 Cl1 115.3(2) . . ?
O2 Na1 O7 66.39(19) . . ?
O2 Na1 O11 111.8(5) . . ?
O10 Na1 Mn1 129.98(14) . 2_656 ?
O10 Na1 O1 100.17(18) . 2_656 ?
O10 Na1 O2 97.22(18) . . ?
O10 Na1 Cl1 92.0(2) . . ?
O10 Na1 O7 163.6(2) . . ?
O10 Na1 O11 98.3(5) . . ?
Cl1 Na1 Mn1 99.32(19) . 2_656 ?
O7 Na1 Mn1 63.54(14) . 2_656 ?
O11 Na1 Mn1 97.1(5) . 2_656 ?
O11 Na1 O7 88.0(4) . . ?
Mn1 Na2 Na3 53.73(4) 2_656 2_656 ?
Mn1 Na2 Na3 100.46(6) 2_656 . ?
Na3 Na2 Na3 89.48(6) . 2_656 ?
O4 Na2 Mn1 30.25(12) 2_656 2_656 ?
O4 Na2 Na3 71.64(11) 2_656 2_656 ?
O4 Na2 Na3 128.40(15) 2_656 . ?
O4 Na2 Cl1 111.8(2) 2_656 . ?
O4 Na2 O8 66.97(19) 2_656 2_656 ?
O4 Na2 O11 108.2(5) 2_656 . ?
O6 Na2 Mn1 125.25(12) . 2_656 ?
O6 Na2 Na3 72.28(12) . . ?
O6 Na2 Na3 71.73(10) . 2_656 ?
O6 Na2 O4 137.17(16) . 2_656 ?
O6 Na2 Cl1 106.4(2) . . ?
O6 Na2 O8 91.80(19) . 2_656 ?
O6 Na2 O11 106.3(5) . . ?
O12 Na2 Mn1 124.49(17) . 2_656 ?
O12 Na2 Na3 136.8(3) . 2_656 ?
O12 Na2 Na3 127.8(2) . . ?
O12 Na2 O4 94.4(2) . 2_656 ?
O12 Na2 O6 97.3(2) . . ?
O12 Na2 Cl1 100.2(3) . . ?
O12 Na2 O8 159.7(3) . 2_656 ?
O12 Na2 O11 109.4(4) . . ?
Cl1 Na2 Mn1 99.70(15) . 2_656 ?
Cl1 Na2 Na3 122.98(13) . 2_656 ?
Cl1 Na2 Na3 41.80(15) . . ?
O8 Na2 Mn1 38.13(15) 2_656 2_656 ?
O8 Na2 Na3 31.56(14) 2_656 2_656 ?
O8 Na2 Na3 72.26(14) 2_656 . ?
O8 Na2 Cl1 94.56(18) 2_656 . ?
O11 Na2 Mn1 92.5(4) . 2_656 ?
O11 Na2 Na3 113.7(3) . 2_656 ?
O11 Na2 Na3 37.0(4) . . ?
O3 Na3 Na2 128.38(13) . . ?
O3 Na3 Cl1 112.2(2) . . ?
O3 Na3 O8 66.49(18) . . ?
O3 Na3 O9 90.83(18) . . ?
O3 Na3 O11 106.9(4) . . ?
O5 Na3 Na2 75.55(12) . . ?
O5 Na3 O3 134.08(16) . . ?
O5 Na3 Cl1 109.2(2) . . ?
O5 Na3 O8 91.01(18) . . ?
O5 Na3 O9 67.41(17) . . ?
O5 Na3 O11 111.5(5) . . ?
O13 Na3 Na2 124.69(15) . . ?
O13 Na3 O3 97.25(17) . . ?
O13 Na3 O5 95.36(17) . . ?
O13 Na3 Cl1 98.7(2) . . ?
O13 Na3 O8 161.8(2) . . ?
O13 Na3 O9 161.5(2) . . ?
O13 Na3 O11 106.2(4) . . ?
Cl1 Na3 Na2 40.74(18) . . ?
O8 Na3 Na2 73.42(15) . . ?
O8 Na3 Cl1 95.2(2) . . ?
O9 Na3 Na2 59.35(15) . . ?
O9 Na3 O11 87.1(5) . . ?
O11 Na3 Na2 38.7(5) . . ?
Mn1 O1 Na1 109.8(2) . 2_656 ?
C6 O1 Mn1 123.6(3) . . ?
C6 O1 Na1 126.4(3) . 2_656 ?
Mn1 O2 Na1 111.3(2) . . ?
C13 O2 Mn1 122.0(3) . . ?
C13 O2 Na1 126.4(4) . . ?
Mn1 O3 Na3 113.37(18) . . ?
C20 O3 Mn1 123.5(3) . . ?
C20 O3 Na3 123.1(3) . . ?
Mn1 O4 Na2 112.5(2) . 2_656 ?
C27 O4 Mn1 121.4(3) . . ?
C27 O4 Na2 126.1(3) . 2_656 ?
Mn2 O5 Na3 111.31(19) . . ?
C54 O5 Mn2 123.3(3) . . ?
C54 O5 Na3 125.2(3) . . ?
Mn2 O6 Na2 112.83(18) . . ?
C61 O6 Mn2 121.5(3) . . ?
C61 O6 Na2 125.7(3) . . ?
S1 O10 Na1 130.3(3) . . ?
S3 O12 Na2 124.6(4) . . ?
S4 O13 Na3 125.3(3) . . ?
S5 O13 Na3 162.2(5) . . ?
C2 C1 C6 118.9(7) . . ?
C2 C1 C28 121.5(6) . . ?
C6 C1 C28 119.5(6) . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.3(7) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C29 122.0(7) . . ?
C4 C3 C2 117.2(7) . . ?
C4 C3 C29 120.8(8) . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.8(8) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 119.0(7) . . ?
C4 C5 C7 121.4(8) . . ?
C6 C5 C7 119.4(8) . . ?
O1 C6 C1 119.8(7) . . ?
O1 C6 C5 121.4(7) . . ?
C5 C6 C1 118.8(7) . . ?
C5 C7 H7A 109.7 . . ?
C5 C7 H7B 109.7 . . ?
C5 C7 C8 109.8(6) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C9 C8 C7 121.3(7) . . ?
C13 C8 C7 119.2(8) . . ?
C13 C8 C9 119.2(7) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.5(7) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C33 120.3(7) . . ?
C11 C10 C9 116.7(7) . . ?
C11 C10 C33 122.9(7) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.2(7) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 120.9(6) . . ?
C11 C12 C14 118.8(5) . . ?
C13 C12 C14 120.1(5) . . ?
O2 C13 C8 120.6(7) . . ?
O2 C13 C12 121.0(6) . . ?
C12 C13 C8 118.3(7) . . ?
C12 C14 H14A 109.4 . . ?
C12 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C12 111.3(4) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 C20 119.2(6) . . ?
C20 C15 C14 120.1(5) . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.9(6) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 116.4(6) . . ?
C16 C17 C37 123.3(7) . . ?
C18 C17 C37 120.3(7) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(6) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 120.0(6) . . ?
C18 C19 C21 119.2(7) . . ?
C20 C19 C21 120.7(6) . . ?
O3 C20 C15 121.0(5) . . ?
O3 C20 C19 119.6(5) . . ?
C19 C20 C15 119.3(5) . . ?
C19 C21 H21A 110.0 . . ?
C19 C21 H21B 110.0 . . ?
C19 C21 C22 108.4(5) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C23 C22 C21 120.7(7) . . ?
C23 C22 C27 119.9(6) . . ?
C27 C22 C21 119.0(7) . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.5(6) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C44 120.1(6) . . ?
C25 C24 C23 115.9(6) . . ?
C25 C24 C44 123.9(6) . . ?
C24 C25 H25 117.8 . . ?
C24 C25 C26 124.5(6) . . ?
C26 C25 H25 117.8 . . ?
C25 C26 C27 118.5(6) . . ?
C25 C26 C28 121.5(5) . . ?
C27 C26 C28 119.8(5) . . ?
O4 C27 C22 120.4(5) . . ?
O4 C27 C26 121.1(6) . . ?
C26 C27 C22 118.4(6) . . ?
C1 C28 H28A 109.7 . . ?
C1 C28 H28B 109.7 . . ?
C26 C28 C1 109.7(4) . . ?
C26 C28 H28A 109.7 . . ?
C26 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C3 112.7(7) . . ?
C30 C29 C31 106.8(9) . . ?
C31 C29 C3 108.3(8) . . ?
C32 C29 C3 110.7(7) . . ?
C32 C29 C30 109.6(10) . . ?
C32 C29 C31 108.6(8) . . ?
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 C34 109.8(7) . . ?
C10 C33 C35 108.5(8) . . ?
C10 C33 C36 112.4(6) . . ?
C34 C33 C35 108.7(8) . . ?
C34 C33 C36 109.0(9) . . ?
C35 C33 C36 108.4(7) . . ?
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 110.1(8) . . ?
C17 C37 C40 108.0(8) . . ?
C17 C37 C39 114.2(13) . . ?
C17 C37 C43 100.8(9) . . ?
C38 C37 C40 105.2(8) . . ?
C42 C37 C17 114.0(9) . . ?
C42 C37 C38 111.6(10) . . ?
C42 C37 C40 107.5(9) . . ?
C39 C37 C43 104.2(11) . . ?
C41 C37 C17 114.0(12) . . ?
C41 C37 C39 116.6(12) . . ?
C41 C37 C43 104.6(11) . . ?
C24 C44 C45 108.5(6) . . ?
C24 C44 C47 112.6(6) . . ?
C46 C44 C24 112.1(8) . . ?
C46 C44 C45 107.6(8) . . ?
C46 C44 C47 110.6(7) . . ?
C47 C44 C45 105.1(9) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C49 C48 C60 110.1(5) . 2_656 ?
C60 C48 H48A 109.6 2_656 . ?
C60 C48 H48B 109.6 2_656 . ?
C50 C49 C48 121.1(6) . . ?
C50 C49 C54 118.9(5) . . ?
C54 C49 C48 119.8(6) . . ?
C49 C50 H50 118.4 . . ?
C49 C50 C51 123.2(6) . . ?
C51 C50 H50 118.4 . . ?
C50 C51 C62 122.9(6) . . ?
C52 C51 C50 116.7(6) . . ?
C52 C51 C62 120.4(5) . . ?
C51 C52 H52 118.9 . . ?
C51 C52 C53 122.3(5) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 C54 120.0(5) . . ?
C52 C53 C55 119.4(5) . . ?
C54 C53 C55 120.6(5) . . ?
O5 C54 C49 120.6(5) . . ?
O5 C54 C53 120.5(5) . . ?
C53 C54 C49 119.0(5) . . ?
C53 C55 H55A 109.9 . . ?
C53 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 C53 109.1(4) . . ?
C56 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
C57 C56 C55 119.7(4) . . ?
C57 C56 C61 118.9(5) . . ?
C61 C56 C55 121.1(5) . . ?
C56 C57 H57 118.6 . . ?
C58 C57 C56 122.9(5) . . ?
C58 C57 H57 118.6 . . ?
C57 C58 C59 116.3(6) . . ?
C57 C58 C66 122.5(6) . . ?
C59 C58 C66 121.3(6) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 C58 122.7(5) . . ?
C60 C59 H59 118.6 . . ?
C59 C60 C48 118.5(6) . 2_656 ?
C59 C60 C61 119.9(5) . . ?
C61 C60 C48 121.5(6) . 2_656 ?
O6 C61 C56 120.2(5) . . ?
O6 C61 C60 120.6(5) . . ?
C60 C61 C56 119.2(5) . . ?
C51 C62 C64 105.2(7) . . ?
C63 C62 C51 112.8(7) . . ?
C63 C62 C64 104.3(8) . . ?
C65 C62 C51 112.5(6) . . ?
C65 C62 C63 116.4(9) . . ?
C65 C62 C64 104.2(8) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C58 C66 C68 108.9(7) . . ?
C67 C66 C58 111.2(7) . . ?
C67 C66 C68 107.7(9) . . ?
C67 C66 C69 112.6(9) . . ?
C69 C66 C58 112.5(6) . . ?
C69 C66 C68 103.4(9) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Na1 C70 Na3 77.97(6) 2_656 2_656 ?
C70 C70 Na1 0(10) 2_656 2_656 ?
C70 C70 Na3 0(10) 2_656 2_656 ?
C70 C70 O8 0(10) 2_656 2_656 ?
C70 C70 O8 0(10) 2_656 . ?
C70 C70 O7 0(10) 2_656 . ?
C70 C70 O9 0(10) 2_656 . ?
O8 C70 Na1 94.7(3) 2_656 2_656 ?
O8 C70 Na1 92.1(3) . 2_656 ?
O8 C70 Na3 49.6(3) 2_656 2_656 ?
O8 C70 Na3 125.9(3) . 2_656 ?
O8 C70 O8 170.5(8) 2_656 . ?
O7 C70 Na1 50.5(3) . 2_656 ?
O7 C70 Na3 128.1(3) . 2_656 ?
O7 C70 O9 119.4(4) . . ?
O9 C70 Na1 125.7(3) . 2_656 ?
O9 C70 Na3 93.7(3) . 2_656 ?
S1 C71 H71A 109.5 . . ?
S1 C71 H71B 109.5 . . ?
S1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
S1 C72 H72A 109.5 . . ?
S1 C72 H72B 109.5 . . ?
S1 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
S3 C75 H75A 109.5 . . ?
S3 C75 H75B 109.5 . . ?
S3 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
S3 C76 H76A 109.5 . . ?
S3 C76 H76B 109.5 . . ?
S3 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
H77D C77 H77E 109.5 . . ?
H77D C77 H77F 109.5 . . ?
H77E C77 H77F 109.5 . . ?
S4 C77 H77A 109.5 . . ?
S4 C77 H77B 109.5 . . ?
S4 C77 H77C 109.5 . . ?
S5 C77 H77D 109.5 . . ?
S5 C77 H77E 109.5 . . ?
S5 C77 H77F 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H78D C78 H78E 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
S4 C78 H78A 109.5 . . ?
S4 C78 H78B 109.5 . . ?
S4 C78 H78C 109.5 . . ?
S5 C78 H78D 109.5 . . ?
S5 C78 H78E 109.5 . . ?
S5 C78 H78F 109.5 . . ?
O13 S4 C77 104.8(4) . . ?
O13 S4 C78 109.7(5) . . ?
C77 S4 C78 98.9(4) . . ?
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 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 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Na2 Cl1 Na1 93.3(2) . . ?
Na2 Cl1 Na3 97.5(2) . . ?
Na3 Cl1 Na1 92.21(16) . . ?
O13 S5 C77 105.5(6) . . ?
C78 S5 O13 126.0(7) . . ?
C78 S5 C77 117.1(8) . . ?
Mn1 O8 Na2 99.0(2) . 2_656 ?
Mn1 O8 Na3 98.1(2) . . ?
Na2 O8 Na3 117.5(2) 2_656 . ?
C70 O8 Mn1 123.8(5) . . ?
C70 O8 Mn1 123.8(5) 2_656 . ?
C70 O8 Na2 111.2(4) 2_656 2_656 ?
C70 O8 Na2 111.2(4) . 2_656 ?
C70 O8 Na3 107.3(4) 2_656 . ?
C70 O8 Na3 107.3(4) . . ?
C70 O8 C70 0.0(5) 2_656 . ?
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 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O11 S2 C73 105.4(9) . . ?
O11 S2 C74 105.9(8) . . ?
C74 S2 C73 98.5(5) . . ?
Mn1 O7 Na1 97.9(2) . . ?
C70 O7 Mn1 128.1(4) . . ?
C70 O7 Na1 106.6(4) . . ?
Mn2 O9 Na3 97.8(2) . . ?
C70 O9 Mn2 125.3(4) . . ?
C70 O9 Na3 109.5(3) . . ?
Na1 O11 Na2 102.4(7) . . ?
Na1 O11 Na3 105.6(5) . . ?
Na3 O11 Na2 104.3(8) . . ?
S2 O11 Na1 130.0(11) . . ?
S2 O11 Na2 104.8(8) . . ?
S2 O11 Na3 107.1(10) . . ?
S2 C73 H73A 109.5 . . ?
S2 C73 H73B 109.5 . . ?
S2 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
S2 C74 H74A 109.5 . . ?
S2 C74 H74B 109.5 . . ?
S2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
N2 C82 C81 180.0 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
N3 C84 C83 177.4(13) . . ?
N1 C80 C79 170(2) . . ?
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 Na2 3.534(2) 2_656 ?
Mn1 O1 1.921(5) . ?
Mn1 O2 1.922(5) . ?
Mn1 O3 1.929(4) . ?
Mn1 O4 1.927(5) . ?
Mn1 O8 2.209(6) . ?
Mn1 O7 2.149(6) . ?
Mn2 O5 1.926(4) . ?
Mn2 O5 1.926(4) 2_656 ?
Mn2 O6 1.927(4) . ?
Mn2 O6 1.927(4) 2_656 ?
Mn2 O9 2.190(6) . ?
S1 O10 1.498(5) . ?
S1 C71 1.774(9) . ?
S1 C72 1.768(8) . ?
S3 O12 1.538(10) . ?
S3 C75 1.789(8) . ?
S3 C76 1.799(9) . ?
Na1 Mn1 3.469(2) 2_656 ?
Na1 O1 2.310(4) 2_656 ?
Na1 O2 2.300(4) . ?
Na1 O10 2.247(4) . ?
Na1 Cl1 2.728(6) . ?
Na1 O7 2.471(7) . ?
Na1 O11 2.417(17) . ?
Na2 Mn1 3.534(2) 2_656 ?
Na2 Na3 4.202(3) 2_656 ?
Na2 Na3 3.996(3) . ?
Na2 O4 2.317(4) 2_656 ?
Na2 O6 2.285(4) . ?
Na2 O12 2.219(7) . ?
Na2 Cl1 2.630(9) . ?
Na2 O8 2.434(7) 2_656 ?
Na2 O11 2.58(2) . ?
Na3 O3 2.307(4) . ?
Na3 O5 2.291(4) . ?
Na3 O13 2.270(5) . ?
Na3 Cl1 2.686(7) . ?
Na3 O8 2.480(6) . ?
Na3 O9 2.435(6) . ?
Na3 O11 2.480(19) . ?
O1 Na1 2.310(4) 2_656 ?
O1 C6 1.360(9) . ?
O2 C13 1.364(8) . ?
O3 C20 1.352(7) . ?
O4 Na2 2.317(4) 2_656 ?
O4 C27 1.346(8) . ?
O5 C54 1.357(7) . ?
O6 C61 1.352(7) . ?
O13 S4 1.470(5) . ?
O13 S5 1.536(9) . ?
C1 C2 1.369(9) . ?
C1 C6 1.431(10) . ?
C1 C28 1.514(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(10) . ?
C3 C4 1.380(12) . ?
C3 C29 1.542(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(12) . ?
C5 C6 1.409(11) . ?
C5 C7 1.508(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(12) . ?
C8 C9 1.414(13) . ?
C8 C13 1.407(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(12) . ?
C10 C11 1.391(9) . ?
C10 C33 1.520(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(8) . ?
C12 C13 1.401(9) . ?
C12 C14 1.513(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.503(8) . ?
C15 C16 1.387(8) . ?
C15 C20 1.403(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(10) . ?
C17 C18 1.414(11) . ?
C17 C37 1.522(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(10) . ?
C19 C20 1.400(9) . ?
C19 C21 1.506(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(9) . ?
C22 C23 1.380(10) . ?
C22 C27 1.422(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(9) . ?
C24 C25 1.381(9) . ?
C24 C44 1.522(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(8) . ?
C26 C27 1.413(8) . ?
C26 C28 1.501(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.521(14) . ?
C29 C31 1.526(13) . ?
C29 C32 1.492(13) . ?
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 1.537(11) . ?
C33 C35 1.539(12) . ?
C33 C36 1.561(14) . ?
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 1.594(12) . ?
C37 C40 1.596(12) . ?
C37 C42 1.499(11) . ?
C37 C39 1.534(13) . ?
C37 C41 1.508(13) . ?
C37 C43 1.631(13) . ?
C44 C45 1.559(14) . ?
C44 C46 1.497(11) . ?
C44 C47 1.526(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.506(8) . ?
C48 C60 1.517(8) 2_656 ?
C49 C50 1.385(9) . ?
C49 C54 1.415(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.403(9) . ?
C51 C52 1.384(8) . ?
C51 C62 1.537(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(7) . ?
C53 C54 1.400(7) . ?
C53 C55 1.503(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.497(7) . ?
C56 C57 1.407(7) . ?
C56 C61 1.409(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(8) . ?
C58 C59 1.403(9) . ?
C58 C66 1.522(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(9) . ?
C60 C48 1.517(8) 2_656 ?
C60 C61 1.397(8) . ?
C62 C63 1.471(12) . ?
C62 C64 1.607(12) . ?
C62 C65 1.466(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.468(12) . ?
C66 C68 1.585(14) . ?
C66 C69 1.501(13) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 Na1 3.092(5) 2_656 ?
C70 Na3 3.110(3) 2_656 ?
C70 C70 0.000(12) 2_656 ?
C70 O8 1.278(6) 2_656 ?
C70 O8 1.278(6) . ?
C70 O7 1.281(8) . ?
C70 O9 1.287(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 H77D 0.9800 . ?
C77 H77E 0.9800 . ?
C77 H77F 0.9800 . ?
C77 S4 1.821(7) . ?
C77 S5 1.747(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
C78 S4 1.836(9) . ?
C78 S5 1.507(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O8 Na2 2.434(7) 2_656 ?
O8 C70 1.278(6) 2_656 ?
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 . ?
S2 O11 1.600(14) . ?
S2 C73 1.790(10) . ?
S2 C74 1.782(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.462(12) . ?
N2 C82 1.161(12) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.433(12) . ?
N3 C84 1.127(12) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C84 1.475(15) . ?
C80 N1 1.180(13) . ?
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 -90.1(6) . . . . ?
Mn1 O1 C6 C5 90.1(7) . . . . ?
Mn1 O2 C13 C8 -92.6(6) . . . . ?
Mn1 O2 C13 C12 90.4(6) . . . . ?
Mn1 O3 C20 C15 -90.7(6) . . . . ?
Mn1 O3 C20 C19 92.4(6) . . . . ?
Mn1 O4 C27 C22 -92.1(6) . . . . ?
Mn1 O4 C27 C26 90.0(5) . . . . ?
Mn2 O5 C54 C49 -91.2(5) . . . . ?
Mn2 O5 C54 C53 89.5(5) . . . . ?
Mn2 O6 C61 C56 -91.5(5) . . . . ?
Mn2 O6 C61 C60 91.4(5) . . . . ?
Na1 O1 C6 C1 85.3(6) 2_656 . . . ?
Na1 O1 C6 C5 -94.4(7) 2_656 . . . ?
Na1 O2 C13 C8 94.4(6) . . . . ?
Na1 O2 C13 C12 -82.7(6) . . . . ?
Na1 C70 O8 Mn1 -46.9(4) 2_656 . . . ?
Na1 C70 O8 Na2 70.6(3) 2_656 . . 2_656 ?
Na1 C70 O8 Na3 -159.6(2) 2_656 . . . ?
Na1 C70 O8 C70 0(100) 2_656 . . 2_656 ?
Na1 C70 O7 Mn1 112.4(6) 2_656 . . . ?
Na1 C70 O7 Na1 -132.9(4) 2_656 . . . ?
Na1 C70 O9 Mn2 119.8(4) 2_656 . . . ?
Na1 C70 O9 Na3 -125.0(2) 2_656 . . . ?
Na2 O4 C27 C22 87.7(6) 2_656 . . . ?
Na2 O4 C27 C26 -90.2(6) 2_656 . . . ?
Na2 O6 C61 C56 88.5(5) . . . . ?
Na2 O6 C61 C60 -88.6(5) . . . . ?
Na3 O3 C20 C15 88.7(6) . . . . ?
Na3 O3 C20 C19 -88.2(6) . . . . ?
Na3 O5 C54 C49 95.1(5) . . . . ?
Na3 O5 C54 C53 -84.1(5) . . . . ?
Na3 O13 S4 C77 -130.1(4) . . . . ?
Na3 O13 S4 C78 124.5(5) . . . . ?
Na3 O13 S5 C77 -105.5(14) . . . . ?
Na3 O13 S5 C78 36(2) . . . . ?
Na3 C70 O8 Mn1 -123.6(4) 2_656 . . . ?
Na3 C70 O8 Na2 -6.1(6) 2_656 . . 2_656 ?
Na3 C70 O8 Na3 123.7(3) 2_656 . . . ?
Na3 C70 O8 C70 0(100) 2_656 . . 2_656 ?
Na3 C70 O7 Mn1 120.9(4) 2_656 . . . ?
Na3 C70 O7 Na1 -124.4(2) 2_656 . . . ?
Na3 C70 O9 Mn2 42.0(4) 2_656 . . . ?
Na3 C70 O9 Na3 157.2(2) 2_656 . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C1 C2 C3 C29 -179.9(6) . . . . ?
C2 C1 C6 O1 179.7(5) . . . . ?
C2 C1 C6 C5 -0.5(8) . . . . ?
C2 C1 C28 C26 -84.9(6) . . . . ?
C2 C3 C4 C5 -0.7(11) . . . . ?
C2 C3 C29 C30 17.6(12) . . . . ?
C2 C3 C29 C31 -100.4(9) . . . . ?
C2 C3 C29 C32 140.7(9) . . . . ?
C3 C4 C5 C6 1.0(12) . . . . ?
C3 C4 C5 C7 -174.6(7) . . . . ?
C4 C3 C29 C30 -162.0(9) . . . . ?
C4 C3 C29 C31 80.0(10) . . . . ?
C4 C3 C29 C32 -38.9(12) . . . . ?
C4 C5 C6 O1 179.4(6) . . . . ?
C4 C5 C6 C1 -0.4(9) . . . . ?
C4 C5 C7 C8 84.0(9) . . . . ?
C5 C7 C8 C9 -82.3(9) . . . . ?
C5 C7 C8 C13 91.8(9) . . . . ?
C6 C1 C2 C3 0.8(9) . . . . ?
C6 C1 C28 C26 91.5(6) . . . . ?
C6 C5 C7 C8 -91.6(10) . . . . ?
C7 C5 C6 O1 -4.9(9) . . . . ?
C7 C5 C6 C1 175.3(6) . . . . ?
C7 C8 C9 C10 172.4(7) . . . . ?
C7 C8 C13 O2 6.1(9) . . . . ?
C7 C8 C13 C12 -176.8(6) . . . . ?
C8 C9 C10 C11 3.9(10) . . . . ?
C8 C9 C10 C33 -178.1(7) . . . . ?
C9 C8 C13 O2 -179.7(6) . . . . ?
C9 C8 C13 C12 -2.6(9) . . . . ?
C9 C10 C11 C12 -2.0(9) . . . . ?
C9 C10 C33 C34 42.9(11) . . . . ?
C9 C10 C33 C35 -75.8(9) . . . . ?
C9 C10 C33 C36 164.4(7) . . . . ?
C10 C11 C12 C13 -2.1(9) . . . . ?
C10 C11 C12 C14 -177.3(5) . . . . ?
C11 C10 C33 C34 -139.3(9) . . . . ?
C11 C10 C33 C35 102.1(9) . . . . ?
C11 C10 C33 C36 -17.8(10) . . . . ?
C11 C12 C13 O2 -178.4(5) . . . . ?
C11 C12 C13 C8 4.5(8) . . . . ?
C11 C12 C14 C15 83.2(6) . . . . ?
C12 C14 C15 C16 -86.6(7) . . . . ?
C12 C14 C15 C20 89.7(6) . . . . ?
C13 C8 C9 C10 -1.6(11) . . . . ?
C13 C12 C14 C15 -91.9(6) . . . . ?
C14 C12 C13 O2 -3.4(8) . . . . ?
C14 C12 C13 C8 179.5(5) . . . . ?
C14 C15 C16 C17 177.1(6) . . . . ?
C14 C15 C20 O3 5.2(8) . . . . ?
C14 C15 C20 C19 -177.9(5) . . . . ?
C15 C16 C17 C18 1.0(11) . . . . ?
C15 C16 C17 C37 -179.9(7) . . . . ?
C16 C15 C20 O3 -178.5(5) . . . . ?
C16 C15 C20 C19 -1.6(8) . . . . ?
C16 C17 C18 C19 -2.1(11) . . . . ?
C16 C17 C37 C38 -1.2(13) . . . . ?
C16 C17 C37 C40 -115.5(10) . . . . ?
C16 C17 C37 C42 125.1(11) . . . . ?
C16 C17 C37 C39 -28.2(16) . . . . ?
C16 C17 C37 C41 -165.7(13) . . . . ?
C16 C17 C37 C43 82.9(12) . . . . ?
C17 C18 C19 C20 1.3(11) . . . . ?
C17 C18 C19 C21 -174.5(7) . . . . ?
C18 C17 C37 C38 177.9(9) . . . . ?
C18 C17 C37 C40 63.6(10) . . . . ?
C18 C17 C37 C42 -55.9(13) . . . . ?
C18 C17 C37 C39 150.9(13) . . . . ?
C18 C17 C37 C41 13.4(15) . . . . ?
C18 C17 C37 C43 -98.1(12) . . . . ?
C18 C19 C20 O3 177.5(6) . . . . ?
C18 C19 C20 C15 0.6(9) . . . . ?
C18 C19 C21 C22 85.5(8) . . . . ?
C19 C21 C22 C23 -80.4(8) . . . . ?
C19 C21 C22 C27 93.1(8) . . . . ?
C20 C15 C16 C17 0.8(10) . . . . ?
C20 C19 C21 C22 -90.3(8) . . . . ?
C21 C19 C20 O3 -6.7(8) . . . . ?
C21 C19 C20 C15 176.3(5) . . . . ?
C21 C22 C23 C24 174.3(6) . . . . ?
C21 C22 C27 O4 4.2(8) . . . . ?
C21 C22 C27 C26 -177.8(5) . . . . ?
C22 C23 C24 C25 2.3(9) . . . . ?
C22 C23 C24 C44 -178.3(6) . . . . ?
C23 C22 C27 O4 177.8(5) . . . . ?
C23 C22 C27 C26 -4.3(8) . . . . ?
C23 C24 C25 C26 -2.2(9) . . . . ?
C23 C24 C44 C45 55.5(10) . . . . ?
C23 C24 C44 C46 -63.2(9) . . . . ?
C23 C24 C44 C47 171.4(7) . . . . ?
C24 C25 C26 C27 -1.2(9) . . . . ?
C24 C25 C26 C28 -176.3(6) . . . . ?
C25 C24 C44 C45 -125.2(8) . . . . ?
C25 C24 C44 C46 116.1(8) . . . . ?
C25 C24 C44 C47 -9.3(11) . . . . ?
C25 C26 C27 O4 -177.6(5) . . . . ?
C25 C26 C27 C22 4.4(8) . . . . ?
C25 C26 C28 C1 81.2(7) . . . . ?
C27 C22 C23 C24 0.8(10) . . . . ?
C27 C26 C28 C1 -93.9(6) . . . . ?
C28 C1 C2 C3 177.3(6) . . . . ?
C28 C1 C6 O1 3.2(8) . . . . ?
C28 C1 C6 C5 -177.0(5) . . . . ?
C28 C26 C27 O4 -2.4(8) . . . . ?
C28 C26 C27 C22 179.6(5) . . . . ?
C29 C3 C4 C5 178.9(7) . . . . ?
C33 C10 C11 C12 -180.0(6) . . . . ?
C37 C17 C18 C19 178.8(7) . . . . ?
C44 C24 C25 C26 178.5(6) . . . . ?
C48 C49 C50 C51 175.7(6) . . . . ?
C48 C49 C54 O5 4.0(7) . . . . ?
C48 C49 C54 C53 -176.7(5) . . . . ?
C48 C60 C61 O6 -5.1(8) 2_656 . . . ?
C48 C60 C61 C56 177.8(5) 2_656 . . . ?
C49 C50 C51 C52 0.8(9) . . . . ?
C49 C50 C51 C62 -177.6(6) . . . . ?
C50 C49 C54 O5 178.9(5) . . . . ?
C50 C49 C54 C53 -1.8(8) . . . . ?
C50 C51 C52 C53 -1.5(9) . . . . ?
C50 C51 C62 C63 -4.0(12) . . . . ?
C50 C51 C62 C64 -117.1(7) . . . . ?
C50 C51 C62 C65 130.1(9) . . . . ?
C51 C52 C53 C54 0.6(8) . . . . ?
C51 C52 C53 C55 -176.3(5) . . . . ?
C52 C51 C62 C63 177.7(9) . . . . ?
C52 C51 C62 C64 64.6(8) . . . . ?
C52 C51 C62 C65 -48.2(10) . . . . ?
C52 C53 C54 O5 -179.6(4) . . . . ?
C52 C53 C54 C49 1.1(7) . . . . ?
C52 C53 C55 C56 84.9(6) . . . . ?
C53 C55 C56 C57 -82.7(6) . . . . ?
C53 C55 C56 C61 91.1(5) . . . . ?
C54 C49 C50 C51 0.9(9) . . . . ?
C54 C53 C55 C56 -92.0(5) . . . . ?
C55 C53 C54 O5 -2.7(7) . . . . ?
C55 C53 C54 C49 178.0(5) . . . . ?
C55 C56 C57 C58 175.1(5) . . . . ?
C55 C56 C61 O6 5.6(7) . . . . ?
C55 C56 C61 C60 -177.2(5) . . . . ?
C56 C57 C58 C59 1.4(8) . . . . ?
C56 C57 C58 C66 -176.9(6) . . . . ?
C57 C56 C61 O6 179.5(4) . . . . ?
C57 C56 C61 C60 -3.4(7) . . . . ?
C57 C58 C59 C60 -1.8(9) . . . . ?
C57 C58 C66 C67 -110.0(9) . . . . ?
C57 C58 C66 C68 131.4(8) . . . . ?
C57 C58 C66 C69 17.4(11) . . . . ?
C58 C59 C60 C48 -175.3(5) . . . 2_656 ?
C58 C59 C60 C61 -0.4(9) . . . . ?
C59 C58 C66 C67 71.6(10) . . . . ?
C59 C58 C66 C68 -46.9(10) . . . . ?
C59 C58 C66 C69 -161.0(8) . . . . ?
C59 C60 C61 O6 -179.8(5) . . . . ?
C59 C60 C61 C56 3.0(8) . . . . ?
C60 C48 C49 C50 -85.0(7) 2_656 . . . ?
C60 C48 C49 C54 89.7(7) 2_656 . . . ?
C61 C56 C57 C58 1.1(8) . . . . ?
C62 C51 C52 C53 176.9(6) . . . . ?
C66 C58 C59 C60 176.6(6) . . . . ?
C70 C70 O8 Mn1 0.000(12) 2_656 . . . ?
C70 C70 O8 Na2 0.00(9) 2_656 . . 2_656 ?
C70 C70 O8 Na3 0.00(8) 2_656 . . . ?
C70 C70 O7 Mn1 0.00(5) 2_656 . . . ?
C70 C70 O7 Na1 0.00(8) 2_656 . . . ?
C70 C70 O9 Mn2 0(100) 2_656 . . . ?
C70 C70 O9 Na3 0.00(8) 2_656 . . . ?
C71 S1 O10 Na1 130.9(5) . . . . ?
C72 S1 O10 Na1 -124.0(4) . . . . ?
C75 S3 O12 Na2 -126.2(4) . . . . ?
C76 S3 O12 Na2 131.5(4) . . . . ?
O7 C70 O9 Mn2 -179.8(4) . . . . ?
O7 C70 O9 Na3 -64.6(5) . . . . ?
O9 C70 O7 Mn1 -1.3(7) . . . . ?
O9 C70 O7 Na1 113.3(4) . . . . ?
C73 S2 O11 Na1 55.5(15) . . . . ?
C73 S2 O11 Na2 176.3(6) . . . . ?
C73 S2 O11 Na3 -73.3(9) . . . . ?
C74 S2 O11 Na1 -48.2(15) . . . . ?
C74 S2 O11 Na2 72.6(9) . . . . ?
C74 S2 O11 Na3 -177.0(7) . . . . ?
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 0.082 0.400 0.289 34.0 1.8 ?
2 0.082 0.600 0.789 34.0 2.3 ?
3 0.153 -0.009 0.050 7.9 0.2 ?
4 0.153 0.009 0.550 7.9 0.2 ?
5 0.250 0.250 1.000 267.0 32.4 '1 CH3CN'
6 0.250 0.750 0.500 267.0 32.4 '1 CH3CN'
7 0.347 0.491 0.450 7.9 0.3 ?
8 0.347 0.509 0.950 7.9 0.3 ?
9 0.418 0.100 0.711 34.0 2.7 ?
10 0.418 0.900 0.211 34.0 2.2 ?
11 0.582 0.100 0.789 34.0 2.3 ?
12 0.582 0.900 0.289 34.0 1.8 ?
13 0.653 0.491 0.050 7.9 0.2 ?
14 0.653 0.509 0.550 7.9 0.2 ?
15 0.750 0.250 0.500 267.0 32.4 '1 CH3CN'
16 0.750 0.750 1.000 267.0 32.4 '1 CH3CN'
17 0.847 -0.009 0.450 7.9 0.3 ?
18 0.847 0.009 0.950 7.9 0.3 ?
19 0.918 0.400 0.211 34.0 2.2 ?
20 0.918 0.600 0.711 34.0 2.7 ?
