# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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data_cmpd_3_mn(o)(ditox)3k(15c5)2
_database_code_depnum_ccdc_archive 'CCDC 1829119'
_audit_update_record             
;
2018-03-12 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H63 Mn O4, C20 H40 K O10'
_chemical_formula_sum            'C50 H103 K Mn O14'
_chemical_formula_weight         1022.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5253(8)
_cell_length_b                   16.1662(11)
_cell_length_c                   16.7311(12)
_cell_angle_alpha                81.9430(10)
_cell_angle_beta                 88.4630(10)
_cell_angle_gamma                69.6350(10)
_cell_volume                     2892.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.049
_cell_measurement_theta_min      2.276
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0823 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.6169.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28035
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.230
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7597
_reflns_number_total             11657
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         11657
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      0.997
_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)+(0.0426P)²+0.0798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O5A, C31A, C32A, O6A, C33A, C34A, O7A, C35A, C36A, O8A, C37A, C38A, O9A, C39A,
  C40A, O5B, C31B, C32B, O6B, C33B, C34B, O7B, C35B, C36B, O8B, C37B, C38B, O9B,
  C39B, C40B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O5B)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(O6B)=
 Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(O7B)=Sof(C35B)=
 Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(O8B)=Sof(C37B)=Sof(H37C)=
 Sof(H37D)=Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(O9B)=Sof(C39B)=Sof(H39C)=Sof(H39D)=
 Sof(C40B)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(O5A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(O6A)=
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(O7A)=Sof(C35A)=
 Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(O8A)=Sof(C37A)=Sof(H37A)=
 Sof(H37B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(O9A)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(C40A)=Sof(H40A)=Sof(H40B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C31A(H31A,H31B), C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A,H34B), C35A(H35A,
 H35B), C36A(H36A,H36B), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,H39B),
 C40A(H40A,H40B), C31B(H31C,H31D), C32B(H32C,H32D), C33B(H33C,H33D), C34B(H34C,
 H34D), C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,H37D), C38B(H38C,H38D),
 C39B(H39C,H39D), C40B(H40C,H40D), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B)
4.b Idealised Me refined as rotating group:
 C3(H,HA,HB), C4(HC,HD,HE), C5(HF,HG,HH), C6(HI,HJ,HK), C8(HL,HM,HN), C9(HO,HP,
 HQ), C10(HR,HS,HT), C13(HU,HV,HW), C14(HX,HY,HZ), C15(H0AA,H1AA,H2AA),
 C17(H3AA,H4AA,H5AA), C18(H6AA,H7AA,H8AA), C19(H9AA,H0BA,H1BA), C20(H2BA,H3BA,
 H4BA), C23(H5BA,H6BA,H7BA), C24(H8BA,H9BA,H0CA), C25(H1CA,H2CA,H3CA), C27(H4CA,
 H5CA,H6CA), C28(H7CA,H8CA,H9CA), C29(H0DA,H1DA,H2DA), C30(H3DA,H4DA,H5DA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.78205(3) 0.20432(2) 0.77433(2) 0.01641(10) Uani 1 1 d . . . . .
O1 O 0.82448(16) 0.09664(11) 0.77815(10) 0.0305(4) Uani 1 1 d . . . . .
O2 O 0.92561(14) 0.23074(10) 0.78866(9) 0.0195(4) Uani 1 1 d . . . . .
O3 O 0.70467(14) 0.26098(10) 0.67661(9) 0.0190(4) Uani 1 1 d . . . . .
O4 O 0.66902(15) 0.25381(11) 0.84847(9) 0.0217(4) Uani 1 1 d . . . . .
C1 C 1.0407(2) 0.21440(16) 0.75020(14) 0.0190(5) Uani 1 1 d . . . . .
C2 C 1.0441(2) 0.30835(16) 0.70895(14) 0.0215(6) Uani 1 1 d . . . . .
C3 C 1.1458(2) 0.30199(19) 0.64665(16) 0.0358(7) Uani 1 1 d . . . . .
H H 1.226884 0.268911 0.672888 0.054 Uiso 1 1 calc GR . . . .
HA H 1.142503 0.362077 0.624006 0.054 Uiso 1 1 calc GR . . . .
HB H 1.133007 0.270935 0.603261 0.054 Uiso 1 1 calc GR . . . .
C4 C 1.0557(3) 0.36877(19) 0.76824(17) 0.0382(7) Uani 1 1 d . . . . .
HC H 0.997294 0.369167 0.811954 0.057 Uiso 1 1 calc GR . . . .
HD H 1.037081 0.429458 0.740029 0.057 Uiso 1 1 calc GR . . . .
HE H 1.140323 0.346509 0.790847 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.9212(2) 0.35956(18) 0.66244(17) 0.0362(7) Uani 1 1 d . . . . .
HF H 0.907931 0.323624 0.623442 0.054 Uiso 1 1 calc GR . . . .
HG H 0.924281 0.415915 0.633762 0.054 Uiso 1 1 calc GR . . . .
HH H 0.853098 0.371815 0.700443 0.054 Uiso 1 1 calc GR . . . .
C6 C 1.0481(2) 0.15658(17) 0.68323(15) 0.0262(6) Uani 1 1 d . . . . .
HI H 1.021086 0.106688 0.704178 0.039 Uiso 1 1 calc GR . . . .
HJ H 1.133723 0.133481 0.665408 0.039 Uiso 1 1 calc GR . . . .
HK H 0.994326 0.192744 0.637462 0.039 Uiso 1 1 calc GR . . . .
C7 C 1.1448(2) 0.15937(18) 0.81726(15) 0.0277(6) Uani 1 1 d . . . . .
C8 C 1.1346(3) 0.06693(19) 0.84035(19) 0.0454(8) Uani 1 1 d . . . . .
HL H 1.047910 0.073360 0.850145 0.068 Uiso 1 1 calc GR . . . .
HM H 1.184573 0.036886 0.889430 0.068 Uiso 1 1 calc GR . . . .
HN H 1.164924 0.031497 0.796232 0.068 Uiso 1 1 calc GR . . . .
C9 C 1.2784(2) 0.1454(2) 0.79037(18) 0.0464(9) Uani 1 1 d . . . . .
HO H 1.292172 0.119944 0.739615 0.070 Uiso 1 1 calc GR . . . .
HP H 1.336631 0.104493 0.832035 0.070 Uiso 1 1 calc GR . . . .
HQ H 1.291309 0.202720 0.782367 0.070 Uiso 1 1 calc GR . . . .
C10 C 1.1269(3) 0.2011(2) 0.89556(16) 0.0436(8) Uani 1 1 d . . . . .
HR H 1.149926 0.254504 0.887238 0.065 Uiso 1 1 calc GR . . . .
HS H 1.179373 0.157991 0.938683 0.065 Uiso 1 1 calc GR . . . .
HT H 1.039953 0.217308 0.910839 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.6019(2) 0.26259(16) 0.63212(14) 0.0195(6) Uani 1 1 d . . . . .
C12 C 0.5077(2) 0.36277(17) 0.62463(15) 0.0241(6) Uani 1 1 d . . . . .
C13 C 0.4037(2) 0.38652(18) 0.56046(15) 0.0299(7) Uani 1 1 d . . . . .
HU H 0.438834 0.388207 0.506499 0.045 Uiso 1 1 calc GR . . . .
HV H 0.342253 0.445027 0.566053 0.045 Uiso 1 1 calc GR . . . .
HW H 0.363976 0.341453 0.567947 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.5736(2) 0.43069(17) 0.60902(17) 0.0323(7) Uani 1 1 d . . . . .
HX H 0.636616 0.418436 0.651512 0.048 Uiso 1 1 calc GR . . . .
HY H 0.513179 0.490882 0.609080 0.048 Uiso 1 1 calc GR . . . .
HZ H 0.613220 0.426262 0.556454 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.4437(2) 0.3773(2) 0.70645(16) 0.0367(7) Uani 1 1 d . . . . .
H0AA H 0.383867 0.346309 0.713511 0.055 Uiso 1 1 calc GR . . . .
H1AA H 0.400646 0.441172 0.707394 0.055 Uiso 1 1 calc GR . . . .
H2AA H 0.506103 0.353621 0.750329 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.6529(2) 0.22467(17) 0.55062(15) 0.0250(6) Uani 1 1 d . . . . .
C17 C 0.5604(3) 0.1991(2) 0.50374(17) 0.0389(7) Uani 1 1 d . . . . .
H3AA H 0.537179 0.152991 0.537633 0.058 Uiso 1 1 calc GR . . . .
H4AA H 0.598788 0.176180 0.454600 0.058 Uiso 1 1 calc GR . . . .
H5AA H 0.486335 0.251726 0.489131 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.7006(2) 0.28752(19) 0.49328(15) 0.0329(7) Uani 1 1 d . . . . .
H6AA H 0.630608 0.340295 0.471545 0.049 Uiso 1 1 calc GR . . . .
H7AA H 0.743749 0.256749 0.448799 0.049 Uiso 1 1 calc GR . . . .
H8AA H 0.757885 0.305758 0.522760 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.7653(2) 0.13847(17) 0.57105(16) 0.0304(7) Uani 1 1 d . . . . .
H9AA H 0.831590 0.152113 0.595564 0.046 Uiso 1 1 calc GR . . . .
H0BA H 0.794807 0.112591 0.521523 0.046 Uiso 1 1 calc GR . . . .
H1BA H 0.740972 0.095823 0.609072 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.5401(2) 0.20059(18) 0.67865(15) 0.0289(7) Uani 1 1 d . . . . .
H2BA H 0.594042 0.138428 0.678899 0.043 Uiso 1 1 calc GR . . . .
H3BA H 0.460580 0.210288 0.652362 0.043 Uiso 1 1 calc GR . . . .
H4BA H 0.526321 0.213553 0.734320 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.6751(2) 0.24387(17) 0.93438(14) 0.0226(6) Uani 1 1 d . . . . .
C22 C 0.6689(3) 0.33825(18) 0.95555(16) 0.0310(7) Uani 1 1 d . . . . .
C23 C 0.6424(3) 0.3515(2) 1.04405(16) 0.0419(8) Uani 1 1 d . . . . .
H5BA H 0.558070 0.353052 1.056279 0.063 Uiso 1 1 calc GR . . . .
H6BA H 0.650416 0.407857 1.053239 0.063 Uiso 1 1 calc GR . . . .
H7BA H 0.701670 0.302148 1.079200 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.5758(3) 0.41643(18) 0.90153(18) 0.0446(8) Uani 1 1 d . . . . .
H8BA H 0.598994 0.413315 0.844954 0.067 Uiso 1 1 calc GR . . . .
H9BA H 0.576252 0.472734 0.916646 0.067 Uiso 1 1 calc GR . . . .
H0CA H 0.492735 0.413178 0.908485 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.7952(3) 0.3495(2) 0.93812(18) 0.0437(8) Uani 1 1 d . . . . .
H1CA H 0.857137 0.309092 0.978001 0.066 Uiso 1 1 calc GR . . . .
H2CA H 0.787809 0.411164 0.941445 0.066 Uiso 1 1 calc GR . . . .
H3CA H 0.820804 0.335379 0.883854 0.066 Uiso 1 1 calc GR . . . .
C26 C 0.5679(2) 0.20807(17) 0.96618(15) 0.0260(6) Uani 1 1 d . . . . .
C27 C 0.5809(3) 0.17193(19) 1.05730(15) 0.0354(7) Uani 1 1 d . . . . .
H4CA H 0.658460 0.121233 1.067865 0.053 Uiso 1 1 calc GR . . . .
H5CA H 0.510965 0.152614 1.073621 0.053 Uiso 1 1 calc GR . . . .
H6CA H 0.581383 0.219022 1.088193 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.4374(2) 0.2779(2) 0.94927(17) 0.0386(7) Uani 1 1 d . . . . .
H7CA H 0.425335 0.325751 0.982149 0.058 Uiso 1 1 calc GR . . . .
H8CA H 0.375438 0.249646 0.962930 0.058 Uiso 1 1 calc GR . . . .
H9CA H 0.428370 0.302811 0.891953 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.5721(3) 0.13084(18) 0.92200(16) 0.0352(7) Uani 1 1 d . . . . .
H0DA H 0.553765 0.152492 0.864418 0.053 Uiso 1 1 calc GR . . . .
H1DA H 0.510481 0.105335 0.944335 0.053 Uiso 1 1 calc GR . . . .
H2DA H 0.654770 0.085017 0.928851 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.7997(2) 0.17377(17) 0.96529(14) 0.0265(6) Uani 1 1 d . . . . .
H3DA H 0.799802 0.114290 0.959356 0.040 Uiso 1 1 calc GR . . . .
H4DA H 0.812055 0.176865 1.022368 0.040 Uiso 1 1 calc GR . . . .
H5DA H 0.866738 0.185412 0.933887 0.040 Uiso 1 1 calc GR . . . .
O5A O 0.6477(3) -0.1133(2) 0.76524(17) 0.0311(7) Uani 0.680(3) 1 d . U P A -1
C31A C 0.5725(10) -0.0595(9) 0.6974(5) 0.034(2) Uani 0.680(3) 1 d . U P A -1
H31A H 0.608973 -0.015642 0.671165 0.041 Uiso 0.680(3) 1 calc R . P A -1
H31B H 0.488034 -0.026806 0.714591 0.041 Uiso 0.680(3) 1 calc R . P A -1
C32A C 0.5687(5) -0.1235(3) 0.6391(3) 0.0520(14) Uani 0.680(3) 1 d . U P A -1
H32A H 0.547601 -0.173492 0.668964 0.062 Uiso 0.680(3) 1 calc R . P A -1
H32B H 0.503314 -0.091807 0.597162 0.062 Uiso 0.680(3) 1 calc R . P A -1
O6A O 0.6839(3) -0.1574(2) 0.60166(19) 0.0445(9) Uani 0.680(3) 1 d . U P A -1
C33A C 0.7066(8) -0.0953(7) 0.5378(6) 0.051(2) Uani 0.680(3) 1 d . U P A -1
H33A H 0.660841 -0.033371 0.547618 0.062 Uiso 0.680(3) 1 calc R . P A -1
H33B H 0.677743 -0.103537 0.485337 0.062 Uiso 0.680(3) 1 calc R . P A -1
C34A C 0.8406(6) -0.1114(4) 0.5361(3) 0.0473(14) Uani 0.680(3) 1 d . U P A -1
H34A H 0.886744 -0.173467 0.526974 0.057 Uiso 0.680(3) 1 calc R . P A -1
H34B H 0.858796 -0.070552 0.491765 0.057 Uiso 0.680(3) 1 calc R . P A -1
O7A O 0.8763(3) -0.09621(17) 0.61143(14) 0.0316(8) Uani 0.680(3) 1 d . U P A -1
C35A C 0.9977(11) -0.0912(8) 0.6122(6) 0.033(2) Uani 0.680(3) 1 d . U P A -1
H35A H 1.000945 -0.040400 0.572704 0.040 Uiso 0.680(3) 1 calc R . P A -1
H35B H 1.058854 -0.146550 0.596733 0.040 Uiso 0.680(3) 1 calc R . P A -1
C36A C 1.0277(6) -0.0793(4) 0.6943(3) 0.0323(14) Uani 0.680(3) 1 d . U P A -1
H36A H 1.105270 -0.065902 0.693832 0.039 Uiso 0.680(3) 1 calc R . P A -1
H36B H 0.960363 -0.029014 0.712923 0.039 Uiso 0.680(3) 1 calc R . P A -1
O8A O 1.0420(2) -0.15981(19) 0.74720(17) 0.0283(7) Uani 0.680(3) 1 d . U P A -1
C37A C 1.0562(11) -0.1529(9) 0.8297(5) 0.029(2) Uani 0.680(3) 1 d . U P A -1
H37A H 1.115090 -0.121384 0.834034 0.035 Uiso 0.680(3) 1 calc R . P A -1
H37B H 1.093140 -0.213699 0.859657 0.035 Uiso 0.680(3) 1 calc R . P A -1
C38A C 0.9386(5) -0.1053(4) 0.8691(3) 0.0283(11) Uani 0.680(3) 1 d . U P A -1
H38A H 0.955331 -0.098772 0.925174 0.034 Uiso 0.680(3) 1 calc R . P A -1
H38B H 0.897012 -0.045259 0.838710 0.034 Uiso 0.680(3) 1 calc R . P A -1
O9A O 0.8635(3) -0.1588(2) 0.86836(16) 0.0253(7) Uani 0.680(3) 1 d . U P A -1
C39A C 0.7380(9) -0.1169(11) 0.8922(9) 0.028(2) Uani 0.680(3) 1 d . U P A -1
H39A H 0.737346 -0.080849 0.935556 0.033 Uiso 0.680(3) 1 calc R . P A -1
H39B H 0.703347 -0.163318 0.914065 0.033 Uiso 0.680(3) 1 calc R . P A -1
C40A C 0.6578(5) -0.0575(4) 0.8216(3) 0.0314(13) Uani 0.680(3) 1 d . U P A -1
H40A H 0.574739 -0.023823 0.840373 0.038 Uiso 0.680(3) 1 calc R . P A -1
H40B H 0.695763 -0.014455 0.795942 0.038 Uiso 0.680(3) 1 calc R . P A -1
O5B O 0.9574(6) -0.1670(4) 0.8438(3) 0.0248(14) Uani 0.320(3) 1 d . U P A -2
C31B C 0.8698(11) -0.1001(8) 0.8817(6) 0.027(2) Uani 0.320(3) 1 d . U P A -2
H31C H 0.846818 -0.041936 0.846624 0.033 Uiso 0.320(3) 1 calc R . P A -2
H31D H 0.904044 -0.094555 0.933529 0.033 Uiso 0.320(3) 1 calc R . P A -2
C32B C 0.762(2) -0.127(2) 0.8956(19) 0.028(4) Uani 0.320(3) 1 d . U P A -2
H32C H 0.789423 -0.186544 0.929399 0.033 Uiso 0.320(3) 1 calc R . P A -2
H32D H 0.702634 -0.084884 0.927181 0.033 Uiso 0.320(3) 1 calc R . P A -2
O6B O 0.6989(5) -0.1332(4) 0.8257(3) 0.0272(15) Uani 0.320(3) 1 d . U P A -2
C33B C 0.6173(11) -0.0480(9) 0.7906(7) 0.035(3) Uani 0.320(3) 1 d . U P A -2
H33C H 0.663342 -0.007059 0.774349 0.042 Uiso 0.320(3) 1 calc R . P A -2
H33D H 0.552923 -0.021369 0.829054 0.042 Uiso 0.320(3) 1 calc R . P A -2
C34B C 0.559(2) -0.066(2) 0.7164(13) 0.037(4) Uani 0.320(3) 1 d . U P A -2
H34C H 0.483961 -0.015471 0.695983 0.044 Uiso 0.320(3) 1 calc R . P A -2
H34D H 0.538832 -0.121317 0.727657 0.044 Uiso 0.320(3) 1 calc R . P A -2
O7B O 0.6705(5) -0.0767(4) 0.6567(3) 0.0261(15) Uani 0.320(3) 1 d . U P A -2
C35B C 0.6402(8) -0.0960(8) 0.5821(6) 0.025(2) Uani 0.320(3) 1 d . U P A -2
H35C H 0.564890 -0.048054 0.557913 0.030 Uiso 0.320(3) 1 calc R . P A -2
H35D H 0.624117 -0.152845 0.589870 0.030 Uiso 0.320(3) 1 calc R . P A -2
C36B C 0.7476(14) -0.1027(18) 0.5284(13) 0.030(4) Uani 0.320(3) 1 d . U P A -2
H36C H 0.727732 -0.114517 0.474833 0.036 Uiso 0.320(3) 1 calc R . P A -2
H36D H 0.761417 -0.045045 0.520656 0.036 Uiso 0.320(3) 1 calc R . P A -2
O8B O 0.8547(5) -0.1692(4) 0.5591(3) 0.0270(15) Uani 0.320(3) 1 d . U P A -2
C37B C 0.9645(8) -0.1496(6) 0.5414(5) 0.0267(19) Uani 0.320(3) 1 d . U P A -2
H37C H 0.957075 -0.117941 0.485573 0.032 Uiso 0.320(3) 1 calc R . P A -2
H37D H 1.035368 -0.206310 0.543461 0.032 Uiso 0.320(3) 1 calc R . P A -2
C38B C 0.990(2) -0.0961(18) 0.5955(12) 0.029(4) Uani 0.320(3) 1 d . U P A -2
H38C H 1.061187 -0.078536 0.575320 0.035 Uiso 0.320(3) 1 calc R . P A -2
H38D H 0.917581 -0.041012 0.596515 0.035 Uiso 0.320(3) 1 calc R . P A -2
O9B O 1.0186(5) -0.1424(4) 0.6753(3) 0.0213(14) Uani 0.320(3) 1 d . U P A -2
C39B C 1.0355(12) -0.0888(9) 0.7322(6) 0.023(2) Uani 0.320(3) 1 d . U P A -2
H39C H 0.959278 -0.036263 0.733599 0.028 Uiso 0.320(3) 1 calc R . P A -2
H39D H 1.104144 -0.067310 0.715015 0.028 Uiso 0.320(3) 1 calc R . P A -2
C40B C 1.064(2) -0.1406(17) 0.8132(13) 0.022(3) Uani 0.320(3) 1 d . U P A -2
H40C H 1.082950 -0.104525 0.850624 0.027 Uiso 0.320(3) 1 calc R . P A -2
H40D H 1.137830 -0.194726 0.811163 0.027 Uiso 0.320(3) 1 calc R . P A -2
O10 O 1.08148(18) -0.37620(11) 0.82222(10) 0.0330(5) Uani 1 1 d . . . . .
C41 C 1.0548(3) -0.43008(19) 0.88969(16) 0.0385(8) Uani 1 1 d . . . . .
H41A H 1.126109 -0.454005 0.928298 0.046 Uiso 1 1 calc R . . . .
H41B H 1.038174 -0.480814 0.871788 0.046 Uiso 1 1 calc R . . . .
C42 C 0.9426(3) -0.37269(19) 0.92938(16) 0.0408(8) Uani 1 1 d . . . . .
H42A H 0.925592 -0.408213 0.978483 0.049 Uiso 1 1 calc R . . . .
H42B H 0.960809 -0.322211 0.946469 0.049 Uiso 1 1 calc R . . . .
O11 O 0.83559(19) -0.33873(12) 0.87873(11) 0.0361(5) Uani 1 1 d . . . . .
C43 C 0.7708(3) -0.39829(19) 0.87459(18) 0.0425(8) Uani 1 1 d . . . . .
H43A H 0.745901 -0.417329 0.929204 0.051 Uiso 1 1 calc R . . . .
H43B H 0.824191 -0.451888 0.852040 0.051 Uiso 1 1 calc R . . . .
C44 C 0.6585(3) -0.3500(2) 0.8211(2) 0.0468(9) Uani 1 1 d . . . . .
H44A H 0.604908 -0.386646 0.823876 0.056 Uiso 1 1 calc R . . . .
H44B H 0.610878 -0.293307 0.841195 0.056 Uiso 1 1 calc R . . . .
O12 O 0.68957(17) -0.33132(12) 0.73908(12) 0.0390(5) Uani 1 1 d . . . . .
C45 C 0.7020(3) -0.4020(2) 0.69381(19) 0.0427(8) Uani 1 1 d . . . . .
H45A H 0.619188 -0.402080 0.679550 0.051 Uiso 1 1 calc R . . . .
H45B H 0.747888 -0.459962 0.726267 0.051 Uiso 1 1 calc R . . . .
C46 C 0.7701(3) -0.38895(19) 0.61932(18) 0.0396(8) Uani 1 1 d . . . . .
H46A H 0.771374 -0.433191 0.583647 0.048 Uiso 1 1 calc R . . . .
H46B H 0.728797 -0.328561 0.589610 0.048 Uiso 1 1 calc R . . . .
O13 O 0.89228(16) -0.39959(11) 0.64193(10) 0.0281(4) Uani 1 1 d . . . . .
C47 C 0.9676(3) -0.39186(18) 0.57509(15) 0.0357(7) Uani 1 1 d . . . . .
H47A H 0.934655 -0.331040 0.544682 0.043 Uiso 1 1 calc R . . . .
H47B H 0.968065 -0.434923 0.538331 0.043 Uiso 1 1 calc R . . . .
C48 C 1.0954(3) -0.41037(18) 0.60556(17) 0.0371(7) Uani 1 1 d . . . . .
H48A H 1.125989 -0.469173 0.639729 0.045 Uiso 1 1 calc R . . . .
H48B H 1.151813 -0.411130 0.559759 0.045 Uiso 1 1 calc R . . . .
O14 O 1.09193(17) -0.34191(11) 0.65153(10) 0.0314(5) Uani 1 1 d . . . . .
C49 C 1.1965(3) -0.36553(19) 0.70429(18) 0.0388(7) Uani 1 1 d . . . . .
H49A H 1.205165 -0.310627 0.718772 0.047 Uiso 1 1 calc R . . . .
H49B H 1.271975 -0.397017 0.675860 0.047 Uiso 1 1 calc R . . . .
C50 C 1.1860(3) -0.42416(18) 0.78013(17) 0.0354(7) Uani 1 1 d . . . . .
H50A H 1.176365 -0.479107 0.766514 0.042 Uiso 1 1 calc R . . . .
H50B H 1.261785 -0.441342 0.814295 0.042 Uiso 1 1 calc R . . . .
K1 K 0.87171(5) -0.24634(4) 0.73030(3) 0.02260(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.6282(17) . ?
Mn1 O2 1.8759(15) . ?
Mn1 O3 1.8432(15) . ?
Mn1 O4 1.8282(16) . ?
O2 C1 1.415(3) . ?
O3 C11 1.406(3) . ?
O4 C21 1.424(3) . ?
C1 C2 1.591(3) . ?
C1 C6 1.539(3) . ?
C1 C7 1.594(3) . ?
C2 C3 1.534(3) . ?
C2 C4 1.525(4) . ?
C2 C5 1.536(3) . ?
C7 C8 1.534(4) . ?
C7 C9 1.540(3) . ?
C7 C10 1.533(4) . ?
C11 C12 1.595(3) . ?
C11 C16 1.588(3) . ?
C11 C20 1.539(3) . ?
C12 C13 1.539(3) . ?
C12 C14 1.530(3) . ?
C12 C15 1.545(4) . ?
C16 C17 1.538(3) . ?
C16 C18 1.530(3) . ?
C16 C19 1.539(3) . ?
C21 C22 1.591(4) . ?
C21 C26 1.588(3) . ?
C21 C30 1.535(3) . ?
C22 C23 1.533(4) . ?
C22 C24 1.534(4) . ?
C22 C25 1.544(4) . ?
C26 C27 1.546(3) . ?
C26 C28 1.539(4) . ?
C26 C29 1.524(4) . ?
O5A C31A 1.431(11) . ?
O5A C40A 1.426(6) . ?
O5A K1 2.836(3) . ?
C31A C32A 1.530(12) . ?
C32A O6A 1.415(6) . ?
O6A C33A 1.444(10) . ?
O6A K1 2.933(3) . ?
C33A C34A 1.474(9) . ?
C34A O7A 1.416(5) . ?
O7A C35A 1.429(12) . ?
O7A K1 2.929(3) . ?
C35A C36A 1.480(10) . ?
C36A O8A 1.428(6) . ?
O8A C37A 1.418(11) . ?
O8A K1 2.818(3) . ?
C37A C38A 1.495(13) . ?
C38A O9A 1.422(6) . ?
O9A C39A 1.441(12) . ?
O9A K1 2.856(3) . ?
C39A C40A 1.515(14) . ?
O5B C31B 1.409(12) . ?
O5B C40B 1.49(2) . ?
O5B K1 2.810(6) . ?
C31B C32B 1.46(3) . ?
C32B O6B 1.43(3) . ?
O6B C33B 1.424(13) . ?
O6B K1 2.823(6) . ?
C33B C34B 1.54(3) . ?
C34B O7B 1.58(2) . ?
O7B C35B 1.409(10) . ?
O7B K1 3.033(5) . ?
C35B C36B 1.493(16) . ?
C36B O8B 1.38(2) . ?
O8B C37B 1.422(10) . ?
O8B K1 2.942(6) . ?
C37B C38B 1.44(2) . ?
C38B O9B 1.42(2) . ?
O9B C39B 1.432(13) . ?
O9B K1 2.829(6) . ?
C39B C40B 1.47(2) . ?
O10 C41 1.421(3) . ?
O10 C50 1.416(3) . ?
O10 K1 2.8947(18) . ?
C41 C42 1.505(4) . ?
C42 O11 1.412(3) . ?
O11 C43 1.419(3) . ?
O11 K1 2.8124(18) . ?
C43 C44 1.499(4) . ?
C44 O12 1.427(3) . ?
O12 C45 1.423(3) . ?
O12 K1 2.872(2) . ?
C45 C46 1.485(4) . ?
C46 O13 1.413(3) . ?
O13 C47 1.416(3) . ?
O13 K1 2.9966(18) . ?
C47 C48 1.487(4) . ?
C48 O14 1.423(3) . ?
O14 C49 1.421(3) . ?
O14 K1 2.8684(19) . ?
C49 C50 1.502(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 107.08(8) . . ?
O1 Mn1 O3 110.58(8) . . ?
O1 Mn1 O4 116.04(8) . . ?
O3 Mn1 O2 110.78(7) . . ?
O4 Mn1 O2 108.73(7) . . ?
O4 Mn1 O3 103.62(7) . . ?
C1 O2 Mn1 135.88(14) . . ?
C11 O3 Mn1 136.49(14) . . ?
C21 O4 Mn1 131.94(14) . . ?
O2 C1 C2 106.93(18) . . ?
O2 C1 C6 109.48(19) . . ?
O2 C1 C7 106.53(18) . . ?
C2 C1 C7 117.06(19) . . ?
C6 C1 C2 108.12(19) . . ?
C6 C1 C7 108.6(2) . . ?
C3 C2 C1 114.0(2) . . ?
C3 C2 C5 105.8(2) . . ?
C4 C2 C1 114.4(2) . . ?
C4 C2 C3 107.7(2) . . ?
C4 C2 C5 105.6(2) . . ?
C5 C2 C1 108.67(19) . . ?
C8 C7 C1 108.1(2) . . ?
C8 C7 C9 107.4(2) . . ?
C9 C7 C1 114.7(2) . . ?
C10 C7 C1 112.8(2) . . ?
C10 C7 C8 105.8(2) . . ?
C10 C7 C9 107.5(2) . . ?
O3 C11 C12 105.54(19) . . ?
O3 C11 C16 106.97(18) . . ?
O3 C11 C20 110.05(18) . . ?
C16 C11 C12 117.22(19) . . ?
C20 C11 C12 108.91(19) . . ?
C20 C11 C16 108.0(2) . . ?
C13 C12 C11 114.6(2) . . ?
C13 C12 C15 106.6(2) . . ?
C14 C12 C11 112.28(19) . . ?
C14 C12 C13 108.8(2) . . ?
C14 C12 C15 105.8(2) . . ?
C15 C12 C11 108.31(19) . . ?
C17 C16 C11 114.5(2) . . ?
C17 C16 C19 105.8(2) . . ?
C18 C16 C11 113.1(2) . . ?
C18 C16 C17 108.6(2) . . ?
C18 C16 C19 105.6(2) . . ?
C19 C16 C11 108.68(19) . . ?
O4 C21 C22 105.28(19) . . ?
O4 C21 C26 106.73(19) . . ?
O4 C21 C30 109.63(19) . . ?
C26 C21 C22 117.7(2) . . ?
C30 C21 C22 108.9(2) . . ?
C30 C21 C26 108.4(2) . . ?
C23 C22 C21 114.9(2) . . ?
C23 C22 C24 108.7(2) . . ?
C23 C22 C25 106.2(2) . . ?
C24 C22 C21 112.8(2) . . ?
C24 C22 C25 104.6(2) . . ?
C25 C22 C21 109.0(2) . . ?
C27 C26 C21 113.3(2) . . ?
C28 C26 C21 113.3(2) . . ?
C28 C26 C27 108.4(2) . . ?
C29 C26 C21 109.0(2) . . ?
C29 C26 C27 106.6(2) . . ?
C29 C26 C28 105.8(2) . . ?
C31A O5A K1 116.5(4) . . ?
C40A O5A C31A 109.4(6) . . ?
C40A O5A K1 115.8(3) . . ?
O5A C31A C32A 106.3(9) . . ?
O6A C32A C31A 111.1(5) . . ?
C32A O6A C33A 114.0(5) . . ?
C32A O6A K1 107.4(3) . . ?
C33A O6A K1 119.4(4) . . ?
O6A C33A C34A 108.6(6) . . ?
O7A C34A C33A 107.7(6) . . ?
C34A O7A C35A 113.4(5) . . ?
C34A O7A K1 106.8(3) . . ?
C35A O7A K1 108.6(4) . . ?
O7A C35A C36A 109.0(8) . . ?
O8A C36A C35A 108.3(6) . . ?
C36A O8A K1 117.9(3) . . ?
C37A O8A C36A 113.5(6) . . ?
C37A O8A K1 110.1(4) . . ?
O8A C37A C38A 114.4(8) . . ?
O9A C38A C37A 105.8(7) . . ?
C38A O9A C39A 114.0(8) . . ?
C38A O9A K1 118.0(3) . . ?
C39A O9A K1 111.2(6) . . ?
O9A C39A C40A 111.3(10) . . ?
O5A C40A C39A 107.8(8) . . ?
C31B O5B C40B 112.3(13) . . ?
C31B O5B K1 118.4(7) . . ?
C40B O5B K1 111.7(10) . . ?
O5B C31B C32B 106.4(17) . . ?
O6B C32B C31B 117(2) . . ?
C32B O6B K1 108.4(12) . . ?
C33B O6B C32B 111.7(16) . . ?
C33B O6B K1 120.7(6) . . ?
O6B C33B C34B 104.8(14) . . ?
C33B C34B O7B 99.0(16) . . ?
C34B O7B K1 104.3(10) . . ?
C35B O7B C34B 110.3(11) . . ?
C35B O7B K1 104.5(6) . . ?
O7B C35B C36B 107.4(12) . . ?
O8B C36B C35B 112.5(15) . . ?
C36B O8B C37B 114.3(11) . . ?
C36B O8B K1 119.9(8) . . ?
C37B O8B K1 107.4(4) . . ?
O8B C37B C38B 113.9(12) . . ?
O9B C38B C37B 111.9(18) . . ?
C38B O9B C39B 113.5(12) . . ?
C38B O9B K1 115.4(10) . . ?
C39B O9B K1 114.5(6) . . ?
O9B C39B C40B 110.6(15) . . ?
C39B C40B O5B 110.8(17) . . ?
C41 O10 K1 116.77(16) . . ?
C50 O10 C41 112.4(2) . . ?
C50 O10 K1 118.70(14) . . ?
O10 C41 C42 107.8(2) . . ?
O11 C42 C41 113.4(2) . . ?
C42 O11 C43 115.1(2) . . ?
C42 O11 K1 113.04(16) . . ?
C43 O11 K1 115.79(16) . . ?
O11 C43 C44 107.5(2) . . ?
O12 C44 C43 112.3(2) . . ?
C44 O12 K1 110.14(16) . . ?
C45 O12 C44 113.0(2) . . ?
C45 O12 K1 120.79(16) . . ?
O12 C45 C46 108.5(2) . . ?
O13 C46 C45 108.2(2) . . ?
C46 O13 C47 113.2(2) . . ?
C46 O13 K1 106.13(14) . . ?
C47 O13 K1 105.48(14) . . ?
O13 C47 C48 108.5(2) . . ?
O14 C48 C47 107.9(2) . . ?
C48 O14 K1 121.69(16) . . ?
C49 O14 C48 113.2(2) . . ?
C49 O14 K1 110.03(16) . . ?
O14 C49 C50 112.3(2) . . ?
O10 C50 C49 108.3(2) . . ?
O5A K1 O6A 60.49(9) . . ?
O5A K1 O7A 79.47(8) . . ?
O5A K1 O9A 60.85(8) . . ?
O5A K1 O10 136.35(7) . . ?
O5A K1 O12 75.04(7) . . ?
O5A K1 O14 162.37(7) . . ?
O7A K1 O6A 55.75(9) . . ?
O8A K1 O5A 100.60(8) . . ?
O8A K1 O6A 114.37(9) . . ?
O8A K1 O7A 59.23(8) . . ?
O8A K1 O9A 60.21(8) . . ?
O8A K1 O10 73.59(7) . . ?
O8A K1 O12 171.02(7) . . ?
O8A K1 O14 73.78(7) . . ?
O9A K1 O6A 118.02(9) . . ?
O9A K1 O7A 95.61(8) . . ?
O9A K1 O10 80.36(7) . . ?
O9A K1 O12 111.01(7) . . ?
O9A K1 O14 125.60(7) . . ?
O5B K1 O6B 60.83(18) . . ?
O5B K1 O9B 61.80(16) . . ?
O5B K1 O10 69.45(13) . . ?
O5B K1 O11 76.95(12) . . ?
O5B K1 O12 132.08(13) . . ?
O5B K1 O14 103.86(14) . . ?
O6B K1 O9B 101.50(16) . . ?
O6B K1 O10 113.51(13) . . ?
O6B K1 O12 81.85(13) . . ?
O6B K1 O14 164.44(13) . . ?
O9B K1 O10 90.22(11) . . ?
O9B K1 O12 162.88(12) . . ?
O9B K1 O14 66.35(11) . . ?
O10 K1 O6A 161.63(8) . . ?
O10 K1 O7A 126.48(7) . . ?
O11 K1 O5A 84.30(7) . . ?
O11 K1 O6A 125.97(8) . . ?
O11 K1 O7A 158.77(6) . . ?
O11 K1 O8A 111.25(7) . . ?
O11 K1 O9A 64.31(7) . . ?
O11 K1 O6B 67.94(12) . . ?
O11 K1 O9B 136.02(12) . . ?
O11 K1 O10 59.86(6) . . ?
O11 K1 O12 60.88(6) . . ?
O11 K1 O14 113.33(5) . . ?
O12 K1 O6A 70.64(8) . . ?
O12 K1 O7A 126.39(7) . . ?
O12 K1 O10 103.95(5) . . ?
O14 K1 O6A 105.97(8) . . ?
O14 K1 O7A 83.40(6) . . ?
O14 K1 O10 59.03(5) . . ?
O14 K1 O12 112.69(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mn(ditox)3k(15c5)2
_database_code_depnum_ccdc_archive 'CCDC 1829120'
_audit_update_record             
;
2018-03-12 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H63 Mn O3, C20 H40 K O10'
_chemical_formula_sum            'C50 H103 K Mn O13'
_chemical_formula_weight         1006.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3584(5)
_cell_length_b                   17.2479(8)
_cell_length_c                   29.1110(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.5520(9)
_cell_angle_gamma                90
_cell_volume                     5701.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.597
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0760 after correction.
The Ratio of minimum to maximum transmission is 0.7876.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.658
_exptl_crystal_size_mid          0.637
_exptl_crystal_size_min          0.51
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            91839
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.372
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8039
_reflns_number_total             11671
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      1.043
_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)+(0.1122P)²+14.2121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C31(H31A,H31B), C33(H33A,H33B), C40(H40A,H40B), C39(H39A,
 H39B), C32(H32A,H32B), C36(H36A,H36B), C42(H42A,H42B), C35(H35A,H35B),
 C43(H43A,H43B), C45(H45A,H45B), C49(H49A,H49B), C44(H44A,H44B), C34(H34A,H34B),
  C37(H37A,H37B), C47(H47A,H47B), C48(H48A,H48B), C41(H41A,H41B), C50(H50A,
 H50B), C46(H46A,H46B)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C5(H5A,H5B,H5C), C24(H24A,H24B,
 H24C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C4(H4A,H4B,H4C), C27(H27A,
 H27B,H27C), C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C),
 C19(H19A,H19B,H19C), C3(H3A,H3B,H3C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C),
  C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C29(H29A,H29B,H29C), C23(H23A,H23B,
 H23C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.35371(5) 0.75795(3) 0.59179(2) 0.03032(19) Uani 1 1 d . . . . .
K1 K 0.75396(7) 0.75169(4) 0.83835(3) 0.0255(2) Uani 1 1 d . . . . .
O2 O 0.3065(3) 0.65060(15) 0.59118(11) 0.0381(7) Uani 1 1 d . . . . .
O3 O 0.2538(3) 0.83516(15) 0.61832(12) 0.0419(8) Uani 1 1 d . . . . .
O4 O 0.7285(3) 0.59322(16) 0.81603(10) 0.0379(7) Uani 1 1 d . . . . .
O5 O 0.8291(3) 0.64119(17) 0.90448(10) 0.0370(7) Uani 1 1 d . . . . .
O1 O 0.5064(3) 0.78631(17) 0.57043(13) 0.0468(9) Uani 1 1 d . . . . .
O8 O 0.5757(3) 0.71043(18) 0.77294(11) 0.0413(7) Uani 1 1 d . . . . .
O10 O 0.9240(3) 0.83464(18) 0.88814(12) 0.0499(9) Uani 1 1 d . . . . .
O9 O 0.9986(3) 0.70661(19) 0.83269(12) 0.0476(8) Uani 1 1 d . . . . .
O6 O 0.6654(3) 0.7522(2) 0.93166(13) 0.0531(9) Uani 1 1 d . . . . .
O13 O 0.8688(3) 0.7298(2) 0.75098(12) 0.0534(9) Uani 1 1 d . . . . .
O7 O 0.4947(3) 0.7372(2) 0.86046(13) 0.0535(9) Uani 1 1 d . . . . .
O12 O 0.7836(3) 0.8820(2) 0.76846(13) 0.0534(9) Uani 1 1 d . . . . .
O11 O 0.7052(3) 0.9062(2) 0.85822(14) 0.0553(10) Uani 1 1 d . . . . .
C11 C 0.2058(4) 0.6086(2) 0.60149(17) 0.0350(10) Uani 1 1 d . . . . .
C21 C 0.2549(4) 0.9153(2) 0.62322(15) 0.0310(9) Uani 1 1 d . . . . .
C1 C 0.5993(3) 0.7517(2) 0.54804(15) 0.0317(9) Uani 1 1 d . . . . .
C38 C 0.4536(4) 0.7177(3) 0.78223(18) 0.0460(12) Uani 1 1 d . . . . .
H38A H 0.421314 0.666639 0.790994 0.055 Uiso 1 1 calc R . . . .
H38B H 0.410043 0.735945 0.754362 0.055 Uiso 1 1 calc R . . . .
C31 C 0.7476(5) 0.5422(2) 0.85401(16) 0.0453(12) Uani 1 1 d . . . . .
H31A H 0.762375 0.488991 0.842711 0.054 Uiso 1 1 calc R . . . .
H31B H 0.676670 0.540877 0.873017 0.054 Uiso 1 1 calc R . . . .
C28 C 0.0302(4) 0.9139(3) 0.63657(19) 0.0439(11) Uani 1 1 d . . . . .
H28A H 0.044073 0.858951 0.643441 0.066 Uiso 1 1 calc GR . . . .
H28B H -0.045991 0.919746 0.620338 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.029788 0.943443 0.665313 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.2229(4) 0.5741(3) 0.65101(16) 0.0445(12) Uani 1 1 d . . . . .
C33 C 0.7694(4) 0.6330(3) 0.94628(16) 0.0428(11) Uani 1 1 d . . . . .
H33A H 0.821047 0.607575 0.969706 0.051 Uiso 1 1 calc R . . . .
H33B H 0.697724 0.601043 0.941555 0.051 Uiso 1 1 calc R . . . .
C2 C 0.6696(4) 0.8212(3) 0.52542(16) 0.0398(10) Uani 1 1 d . . . . .
C30 C 0.3467(4) 0.9510(2) 0.59067(18) 0.0441(12) Uani 1 1 d . . . . .
H30A H 0.423602 0.926688 0.596519 0.066 Uiso 1 1 calc GR . . . .
H30B H 0.352805 1.006913 0.596332 0.066 Uiso 1 1 calc GR . . . .
H30C H 0.321490 0.942026 0.558653 0.066 Uiso 1 1 calc GR . . . .
C40 C 0.6249(4) 0.5757(3) 0.79009(16) 0.0429(11) Uani 1 1 d . . . . .
H40A H 0.556533 0.574211 0.810455 0.051 Uiso 1 1 calc R . . . .
H40B H 0.632524 0.524306 0.775372 0.051 Uiso 1 1 calc R . . . .
C39 C 0.6065(5) 0.6372(3) 0.75394(16) 0.0450(11) Uani 1 1 d . . . . .
H39A H 0.679621 0.643067 0.736529 0.054 Uiso 1 1 calc R . . . .
H39B H 0.543174 0.620401 0.732117 0.054 Uiso 1 1 calc R . . . .
C32 C 0.8514(4) 0.5696(3) 0.88244(17) 0.0440(11) Uani 1 1 d . . . . .
H32A H 0.871531 0.530001 0.905983 0.053 Uiso 1 1 calc R . . . .
H32B H 0.919978 0.575538 0.862470 0.053 Uiso 1 1 calc R . . . .
C6 C 0.6710(4) 0.6983(3) 0.58370(17) 0.0434(11) Uani 1 1 d . . . . .
C26 C 0.1277(4) 0.9442(3) 0.60645(16) 0.0402(11) Uani 1 1 d . . . . .
C36 C 0.4722(5) 0.7781(3) 0.8998(2) 0.0558(15) Uani 1 1 d . . . . .
H36A H 0.387440 0.775015 0.906697 0.067 Uiso 1 1 calc R . . . .
H36B H 0.493454 0.833300 0.895831 0.067 Uiso 1 1 calc R . . . .
C22 C 0.2934(4) 0.9336(3) 0.67461(17) 0.0437(11) Uani 1 1 d . . . . .
C42 C 1.0411(5) 0.8225(3) 0.87841(18) 0.0516(13) Uani 1 1 d . . . . .
H42A H 1.091909 0.842400 0.903922 0.062 Uiso 1 1 calc R . . . .
H42B H 1.060947 0.850754 0.850054 0.062 Uiso 1 1 calc R . . . .
C12 C 0.1868(5) 0.5484(3) 0.56100(16) 0.0452(12) Uani 1 1 d . . . . .
C35 C 0.5454(5) 0.7427(4) 0.93861(19) 0.0601(17) Uani 1 1 d . . . . .
H35A H 0.524638 0.767419 0.967984 0.072 Uiso 1 1 calc R . . . .
H35B H 0.527202 0.686672 0.940851 0.072 Uiso 1 1 calc R . . . .
C43 C 0.8934(5) 0.9151(3) 0.89810(18) 0.0526(14) Uani 1 1 d . . . . .
H43A H 0.925031 0.949759 0.874265 0.063 Uiso 1 1 calc R . . . .
H43B H 0.928245 0.930653 0.928258 0.063 Uiso 1 1 calc R . . . .
C45 C 0.7088(5) 0.9659(3) 0.8229(2) 0.0577(15) Uani 1 1 d . . . . .
H45A H 0.647946 1.005600 0.828374 0.069 Uiso 1 1 calc R . . . .
H45B H 0.786811 0.991558 0.823693 0.069 Uiso 1 1 calc R . . . .
C49 C 0.9752(5) 0.6849(3) 0.75632(19) 0.0532(13) Uani 1 1 d . . . . .
H49A H 1.015865 0.683571 0.726679 0.064 Uiso 1 1 calc R . . . .
H49B H 0.954555 0.630969 0.764500 0.064 Uiso 1 1 calc R . . . .
C5 C 0.5836(5) 0.8734(3) 0.49966(18) 0.0553(14) Uani 1 1 d . . . . .
H5A H 0.543036 0.843833 0.475252 0.083 Uiso 1 1 calc GR . . . .
H5B H 0.626388 0.916742 0.486091 0.083 Uiso 1 1 calc GR . . . .
H5C H 0.525701 0.893601 0.520970 0.083 Uiso 1 1 calc GR . . . .
C44 C 0.7639(5) 0.9219(3) 0.8987(2) 0.0536(13) Uani 1 1 d . . . . .
H44A H 0.734574 0.886170 0.922468 0.064 Uiso 1 1 calc R . . . .
H44B H 0.743818 0.975272 0.908243 0.064 Uiso 1 1 calc R . . . .
C34 C 0.7370(5) 0.7133(3) 0.96174(16) 0.0507(13) Uani 1 1 d . . . . .
H34A H 0.697473 0.709441 0.991548 0.061 Uiso 1 1 calc R . . . .
H34B H 0.810119 0.743686 0.966825 0.061 Uiso 1 1 calc R . . . .
C37 C 0.4392(5) 0.7735(3) 0.8199(2) 0.0572(14) Uani 1 1 d . . . . .
H37A H 0.478189 0.823265 0.812896 0.069 Uiso 1 1 calc R . . . .
H37B H 0.354659 0.783473 0.825011 0.069 Uiso 1 1 calc R . . . .
C24 C 0.2269(5) 0.8874(3) 0.71036(18) 0.0543(13) Uani 1 1 d . . . . .
H24A H 0.145645 0.906242 0.711469 0.081 Uiso 1 1 calc GR . . . .
H24B H 0.265715 0.893927 0.740589 0.081 Uiso 1 1 calc GR . . . .
H24C H 0.226690 0.832373 0.701961 0.081 Uiso 1 1 calc GR . . . .
C47 C 0.7757(6) 0.8442(3) 0.72584(17) 0.0640(17) Uani 1 1 d . . . . .
H47A H 0.774346 0.882813 0.700654 0.077 Uiso 1 1 calc R . . . .
H47B H 0.702191 0.813413 0.723550 0.077 Uiso 1 1 calc R . . . .
C10 C 0.5494(5) 0.6986(3) 0.5098(2) 0.0539(13) Uani 1 1 d . . . . .
H10A H 0.489340 0.664504 0.522456 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.613113 0.667173 0.497514 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.513985 0.730321 0.485180 0.081 Uiso 1 1 calc GR . . . .
C48 C 0.8806(6) 0.7920(3) 0.72187(19) 0.0598(15) Uani 1 1 d . . . . .
H48A H 0.886404 0.773480 0.689818 0.072 Uiso 1 1 calc R . . . .
H48B H 0.953469 0.820937 0.730065 0.072 Uiso 1 1 calc R . . . .
C41 C 1.0621(4) 0.7388(3) 0.87220(18) 0.0500(12) Uani 1 1 d . . . . .
H41A H 1.147449 0.730044 0.868617 0.060 Uiso 1 1 calc R . . . .
H41B H 1.038048 0.710985 0.900174 0.060 Uiso 1 1 calc R . . . .
C17 C 0.1092(5) 0.5409(4) 0.6715(2) 0.071(2) Uani 1 1 d . . . . .
H17A H 0.048046 0.581028 0.671109 0.107 Uiso 1 1 calc GR . . . .
H17B H 0.125421 0.524185 0.703184 0.107 Uiso 1 1 calc GR . . . .
H17C H 0.081930 0.496483 0.653076 0.107 Uiso 1 1 calc GR . . . .
C4 C 0.7302(6) 0.8728(4) 0.5612(2) 0.0701(18) Uani 1 1 d . . . . .
H4A H 0.673297 0.888250 0.584249 0.105 Uiso 1 1 calc GR . . . .
H4B H 0.761106 0.919149 0.546267 0.105 Uiso 1 1 calc GR . . . .
H4C H 0.795148 0.844310 0.576286 0.105 Uiso 1 1 calc GR . . . .
C50 C 1.0553(5) 0.7166(4) 0.7918(2) 0.0598(15) Uani 1 1 d . . . . .
H50A H 1.131321 0.688516 0.792342 0.072 Uiso 1 1 calc R . . . .
H50B H 1.070498 0.772295 0.786161 0.072 Uiso 1 1 calc R . . . .
C46 C 0.6876(5) 0.9299(4) 0.7784(2) 0.0655(17) Uani 1 1 d . . . . .
H46A H 0.614412 0.898756 0.778900 0.079 Uiso 1 1 calc R . . . .
H46B H 0.677927 0.970288 0.754483 0.079 Uiso 1 1 calc R . . . .
C27 C 0.1134(5) 1.0307(3) 0.5994(2) 0.0703(18) Uani 1 1 d . . . . .
H27A H 0.128070 1.057608 0.628623 0.105 Uiso 1 1 calc GR . . . .
H27B H 0.033018 1.041775 0.588126 0.105 Uiso 1 1 calc GR . . . .
H27C H 0.169708 1.048708 0.576809 0.105 Uiso 1 1 calc GR . . . .
C20 C 0.0979(4) 0.6626(3) 0.6015(3) 0.077(2) Uani 1 1 d . . . . .
H20A H 0.105766 0.699156 0.627187 0.116 Uiso 1 1 calc GR . . . .
H20B H 0.026262 0.631662 0.604867 0.116 Uiso 1 1 calc GR . . . .
H20C H 0.092918 0.691393 0.572500 0.116 Uiso 1 1 calc GR . . . .
C7 C 0.5962(5) 0.6256(4) 0.5929(3) 0.089(3) Uani 1 1 d . . . . .
H7A H 0.513175 0.640441 0.594863 0.134 Uiso 1 1 calc GR . . . .
H7B H 0.622683 0.601839 0.621995 0.134 Uiso 1 1 calc GR . . . .
H7C H 0.605198 0.588410 0.567845 0.134 Uiso 1 1 calc GR . . . .
C13 C 0.0905(7) 0.4887(4) 0.5674(2) 0.088(3) Uani 1 1 d . . . . .
H13A H 0.114653 0.452465 0.591783 0.132 Uiso 1 1 calc GR . . . .
H13B H 0.076842 0.460228 0.538625 0.132 Uiso 1 1 calc GR . . . .
H13C H 0.017732 0.514998 0.575915 0.132 Uiso 1 1 calc GR . . . .
C19 C 0.2638(6) 0.6404(4) 0.6829(2) 0.085(2) Uani 1 1 d . . . . .
H19A H 0.344433 0.655291 0.675600 0.128 Uiso 1 1 calc GR . . . .
H19B H 0.261708 0.623067 0.714931 0.128 Uiso 1 1 calc GR . . . .
H19C H 0.211387 0.685041 0.678502 0.128 Uiso 1 1 calc GR . . . .
C3 C 0.7608(6) 0.7949(4) 0.4900(3) 0.077(2) Uani 1 1 d . . . . .
H3A H 0.820752 0.762364 0.505295 0.115 Uiso 1 1 calc GR . . . .
H3B H 0.798453 0.840534 0.476750 0.115 Uiso 1 1 calc GR . . . .
H3C H 0.720869 0.765104 0.465486 0.115 Uiso 1 1 calc GR . . . .
C18 C 0.3153(6) 0.5119(4) 0.6545(2) 0.078(2) Uani 1 1 d . . . . .
H18A H 0.290718 0.467428 0.635559 0.117 Uiso 1 1 calc GR . . . .
H18B H 0.325242 0.495419 0.686577 0.117 Uiso 1 1 calc GR . . . .
H18C H 0.390106 0.532157 0.643579 0.117 Uiso 1 1 calc GR . . . .
C25 C 0.2759(9) 1.0202(3) 0.6884(2) 0.096(3) Uani 1 1 d . . . . .
H25A H 0.305990 1.053874 0.664304 0.144 Uiso 1 1 calc GR . . . .
H25B H 0.318821 1.030610 0.717421 0.144 Uiso 1 1 calc GR . . . .
H25C H 0.191850 1.030458 0.692213 0.144 Uiso 1 1 calc GR . . . .
C14 C 0.3021(7) 0.5100(4) 0.5472(2) 0.082(2) Uani 1 1 d . . . . .
H14A H 0.363658 0.549520 0.544903 0.122 Uiso 1 1 calc GR . . . .
H14B H 0.290582 0.484305 0.517358 0.122 Uiso 1 1 calc GR . . . .
H14C H 0.325935 0.471540 0.570408 0.122 Uiso 1 1 calc GR . . . .
C8 C 0.7854(5) 0.6678(4) 0.5681(3) 0.090(3) Uani 1 1 d . . . . .
H8A H 0.775247 0.646682 0.536955 0.135 Uiso 1 1 calc GR . . . .
H8B H 0.812925 0.626725 0.588989 0.135 Uiso 1 1 calc GR . . . .
H8C H 0.843417 0.709819 0.567937 0.135 Uiso 1 1 calc GR . . . .
C29 C 0.0969(6) 0.9035(5) 0.5590(2) 0.0762(19) Uani 1 1 d . . . . .
H29A H 0.139593 0.929220 0.534490 0.114 Uiso 1 1 calc GR . . . .
H29B H 0.012018 0.907163 0.552517 0.114 Uiso 1 1 calc GR . . . .
H29C H 0.120107 0.848782 0.560609 0.114 Uiso 1 1 calc GR . . . .
C23 C 0.4210(6) 0.9164(6) 0.6825(3) 0.101(3) Uani 1 1 d . . . . .
H23A H 0.435952 0.861740 0.675626 0.151 Uiso 1 1 calc GR . . . .
H23B H 0.443195 0.927119 0.714607 0.151 Uiso 1 1 calc GR . . . .
H23C H 0.467648 0.949170 0.662326 0.151 Uiso 1 1 calc GR . . . .
C9 C 0.6758(10) 0.7371(5) 0.6295(3) 0.116(4) Uani 1 1 d . . . . .
H9A H 0.736633 0.777443 0.629745 0.174 Uiso 1 1 calc GR . . . .
H9B H 0.694804 0.698727 0.653403 0.174 Uiso 1 1 calc GR . . . .
H9C H 0.599242 0.760682 0.635499 0.174 Uiso 1 1 calc GR . . . .
C15 C 0.1517(9) 0.5901(5) 0.5162(3) 0.115(4) Uani 1 1 d . . . . .
H15A H 0.074510 0.614668 0.519388 0.172 Uiso 1 1 calc GR . . . .
H15B H 0.147613 0.552561 0.490919 0.172 Uiso 1 1 calc GR . . . .
H15C H 0.210491 0.629887 0.509517 0.172 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 1.928(3) . ?
Mn1 O3 1.925(3) . ?
Mn1 O1 1.922(3) . ?
K1 O4 2.822(3) . ?
K1 O5 2.825(3) . ?
K1 O8 2.833(3) . ?
K1 O10 2.779(3) . ?
K1 O9 2.895(3) . ?
K1 O6 2.922(3) . ?
K1 O13 2.914(3) . ?
K1 O7 3.042(4) . ?
K1 O12 3.056(4) . ?
K1 O11 2.787(4) . ?
K1 C39 3.538(5) . ?
O2 C11 1.393(5) . ?
O3 C21 1.389(4) . ?
O4 C31 1.426(5) . ?
O4 C40 1.413(6) . ?
O5 C33 1.416(5) . ?
O5 C32 1.417(5) . ?
O1 C1 1.389(5) . ?
O8 C38 1.425(6) . ?
O8 C39 1.426(6) . ?
O10 C42 1.383(6) . ?
O10 C43 1.462(6) . ?
O9 C41 1.451(6) . ?
O9 C50 1.379(6) . ?
O6 C35 1.393(6) . ?
O6 C34 1.356(7) . ?
O13 C49 1.441(7) . ?
O13 C48 1.375(6) . ?
O7 C36 1.375(6) . ?
O7 C37 1.463(7) . ?
O12 C47 1.402(6) . ?
O12 C46 1.404(7) . ?
O11 C45 1.456(7) . ?
O11 C44 1.366(7) . ?
C11 C16 1.567(7) . ?
C11 C12 1.581(6) . ?
C11 C20 1.540(6) . ?
C21 C30 1.555(6) . ?
C21 C26 1.592(6) . ?
C21 C22 1.579(7) . ?
C1 C2 1.592(6) . ?
C1 C6 1.595(6) . ?
C1 C10 1.537(7) . ?
C38 C37 1.473(8) . ?
C31 C32 1.498(7) . ?
C28 C26 1.524(6) . ?
C16 C17 1.547(7) . ?
C16 C19 1.537(7) . ?
C16 C18 1.502(8) . ?
C33 C34 1.505(7) . ?
C2 C5 1.513(7) . ?
C2 C4 1.522(8) . ?
C2 C3 1.549(7) . ?
C40 C39 1.505(7) . ?
C6 C7 1.542(8) . ?
C6 C8 1.485(8) . ?
C6 C9 1.492(9) . ?
C26 C27 1.515(7) . ?
C26 C29 1.580(7) . ?
C36 C35 1.513(9) . ?
C22 C24 1.527(7) . ?
C22 C25 1.561(8) . ?
C22 C23 1.490(8) . ?
C42 C41 1.475(7) . ?
C12 C13 1.517(7) . ?
C12 C14 1.532(9) . ?
C12 C15 1.534(8) . ?
C43 C44 1.476(8) . ?
C45 C46 1.448(9) . ?
C49 C50 1.464(8) . ?
C47 C48 1.501(9) . ?

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
O3 Mn1 O2 120.07(12) . . ?
O1 Mn1 O2 119.67(12) . . ?
O1 Mn1 O3 120.06(12) . . ?
O4 K1 O5 62.01(9) . . ?
O4 K1 O8 62.29(10) . . ?
O4 K1 O9 79.59(9) . . ?
O4 K1 O6 100.44(9) . . ?
O4 K1 O13 73.70(9) . . ?
O4 K1 O7 82.83(9) . . ?
O4 K1 O12 124.84(10) . . ?
O4 K1 C39 41.94(11) . . ?
O5 K1 O8 119.08(9) . . ?
O5 K1 O9 65.46(9) . . ?
O5 K1 O6 58.25(10) . . ?
O5 K1 O13 111.93(10) . . ?
O5 K1 O7 94.40(10) . . ?
O5 K1 O12 155.95(10) . . ?
O5 K1 C39 103.04(11) . . ?
O8 K1 O9 124.35(10) . . ?
O8 K1 O6 111.57(10) . . ?
O8 K1 O13 73.12(10) . . ?
O8 K1 O7 56.14(10) . . ?
O8 K1 O12 80.03(9) . . ?
O8 K1 C39 22.57(11) . . ?
O10 K1 O4 133.16(10) . . ?
O10 K1 O5 78.41(10) . . ?
O10 K1 O8 162.51(10) . . ?
O10 K1 O9 60.89(11) . . ?
O10 K1 O6 76.44(11) . . ?
O10 K1 O13 101.57(11) . . ?
O10 K1 O7 126.51(11) . . ?
O10 K1 O12 83.18(10) . . ?
O10 K1 O11 62.50(11) . . ?
O10 K1 C39 163.45(12) . . ?
O9 K1 O6 114.14(11) . . ?
O9 K1 O13 57.48(11) . . ?
O9 K1 O7 157.88(10) . . ?
O9 K1 O12 92.09(10) . . ?
O9 K1 C39 104.35(11) . . ?
O6 K1 O7 56.21(11) . . ?
O6 K1 O12 131.57(10) . . ?
O6 K1 C39 118.60(11) . . ?
O13 K1 O6 170.14(11) . . ?
O13 K1 O7 129.26(11) . . ?
O13 K1 O12 56.91(11) . . ?
O13 K1 C39 62.38(11) . . ?
O7 K1 O12 109.02(10) . . ?
O7 K1 C39 70.01(11) . . ?
O12 K1 C39 90.37(11) . . ?
O11 K1 O4 162.66(11) . . ?
O11 K1 O5 124.20(11) . . ?
O11 K1 O8 103.74(11) . . ?
O11 K1 O9 117.72(10) . . ?
O11 K1 O6 74.27(11) . . ?
O11 K1 O13 113.64(11) . . ?
O11 K1 O7 80.56(10) . . ?
O11 K1 O12 57.37(11) . . ?
O11 K1 C39 125.80(12) . . ?
C11 O2 Mn1 136.7(2) . . ?
C21 O3 Mn1 136.5(2) . . ?
C31 O4 K1 114.0(2) . . ?
C40 O4 K1 114.1(2) . . ?
C40 O4 C31 112.9(3) . . ?
C33 O5 K1 120.6(3) . . ?
C33 O5 C32 113.4(3) . . ?
C32 O5 K1 109.5(2) . . ?
C1 O1 Mn1 138.2(3) . . ?
C38 O8 K1 122.1(3) . . ?
C38 O8 C39 113.7(4) . . ?
C39 O8 K1 107.7(3) . . ?
C42 O10 K1 118.3(3) . . ?
C42 O10 C43 114.8(4) . . ?
C43 O10 K1 115.3(3) . . ?
C41 O9 K1 108.0(3) . . ?
C50 O9 K1 119.1(3) . . ?
C50 O9 C41 113.7(4) . . ?
C35 O6 K1 119.8(3) . . ?
C34 O6 K1 112.5(3) . . ?
C34 O6 C35 114.8(4) . . ?
C49 O13 K1 111.7(3) . . ?
C48 O13 K1 119.4(3) . . ?
C48 O13 C49 113.0(4) . . ?
C36 O7 K1 109.7(3) . . ?
C36 O7 C37 111.4(4) . . ?
C37 O7 K1 101.1(3) . . ?
C47 O12 K1 104.0(3) . . ?
C47 O12 C46 115.1(5) . . ?
C46 O12 K1 101.2(3) . . ?
C45 O11 K1 121.3(3) . . ?
C44 O11 K1 105.9(3) . . ?
C44 O11 C45 116.7(4) . . ?
O2 C11 C16 108.3(4) . . ?
O2 C11 C12 106.1(4) . . ?
O2 C11 C20 110.1(3) . . ?
C16 C11 C12 116.6(3) . . ?
C20 C11 C16 107.9(4) . . ?
C20 C11 C12 107.7(4) . . ?
O3 C21 C30 109.7(3) . . ?
O3 C21 C26 105.9(3) . . ?
O3 C21 C22 107.3(3) . . ?
C30 C21 C26 107.9(4) . . ?
C30 C21 C22 109.0(4) . . ?
C22 C21 C26 117.0(3) . . ?
O1 C1 C2 105.5(3) . . ?
O1 C1 C6 108.9(4) . . ?
O1 C1 C10 109.0(4) . . ?
C2 C1 C6 116.8(4) . . ?
C10 C1 C2 109.2(4) . . ?
C10 C1 C6 107.3(4) . . ?
O8 C38 C37 109.1(4) . . ?
O4 C31 C32 109.5(4) . . ?
C17 C16 C11 114.2(4) . . ?
C19 C16 C11 107.5(5) . . ?
C19 C16 C17 106.5(4) . . ?
C18 C16 C11 113.7(4) . . ?
C18 C16 C17 107.4(5) . . ?
C18 C16 C19 107.0(5) . . ?
O5 C33 C34 107.0(4) . . ?
C5 C2 C1 109.2(4) . . ?
C5 C2 C4 105.3(5) . . ?
C5 C2 C3 106.2(4) . . ?
C4 C2 C1 112.3(4) . . ?
C4 C2 C3 109.3(5) . . ?
C3 C2 C1 114.0(4) . . ?
O4 C40 C39 108.7(4) . . ?
O8 C39 K1 49.7(2) . . ?
O8 C39 C40 112.6(4) . . ?
C40 C39 K1 81.6(2) . . ?
O5 C32 C31 112.2(4) . . ?
C7 C6 C1 108.0(4) . . ?
C8 C6 C1 116.2(4) . . ?
C8 C6 C7 104.8(5) . . ?
C8 C6 C9 114.9(7) . . ?
C9 C6 C1 109.2(4) . . ?
C9 C6 C7 102.5(6) . . ?
C28 C26 C21 112.6(4) . . ?
C28 C26 C29 101.7(4) . . ?
C27 C26 C21 116.3(4) . . ?
C27 C26 C28 109.8(4) . . ?
C27 C26 C29 107.4(5) . . ?
C29 C26 C21 107.9(4) . . ?
O7 C36 C35 107.7(4) . . ?
C24 C22 C21 114.3(4) . . ?
C24 C22 C25 104.8(5) . . ?
C25 C22 C21 113.7(4) . . ?
C23 C22 C21 110.4(5) . . ?
C23 C22 C24 106.8(5) . . ?
C23 C22 C25 106.3(6) . . ?
O10 C42 C41 109.5(4) . . ?
C13 C12 C11 116.0(4) . . ?
C13 C12 C14 111.3(5) . . ?
C13 C12 C15 104.6(5) . . ?
C14 C12 C11 112.3(4) . . ?
C14 C12 C15 100.6(6) . . ?
C15 C12 C11 110.7(5) . . ?
O6 C35 C36 111.3(4) . . ?
O10 C43 C44 108.6(4) . . ?
C46 C45 O11 108.7(4) . . ?
O13 C49 C50 112.2(4) . . ?
O11 C44 C43 115.9(4) . . ?
O6 C34 C33 114.2(4) . . ?
O7 C37 C38 105.5(4) . . ?
O12 C47 C48 108.4(5) . . ?
O13 C48 C47 109.2(5) . . ?
O9 C41 C42 113.2(4) . . ?
O9 C50 C49 105.4(5) . . ?
O12 C46 C45 109.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cmpd_1_mn(ditox)3k(thf)2
_database_code_depnum_ccdc_archive 'CCDC 1829121'
_audit_update_record             
;
2018-03-12 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H79 K Mn O5'
_chemical_formula_sum            'C38 H79 K Mn O5'
_chemical_formula_weight         710.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.3234(12)
_cell_length_b                   15.9361(10)
_cell_length_c                   16.7710(11)
_cell_angle_alpha                90
_cell_angle_beta                 122.0930(10)
_cell_angle_gamma                90
_cell_volume                     4148.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.847
_cell_measurement_theta_min      2.556
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.8188.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.422
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36865
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.928
_diffrn_reflns_theta_min         1.831
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4277
_reflns_number_total             4972
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.035
_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)+(0.0693P)²+7.9685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11A) = Uanis(C12A) = Uanis(C13A) = Uanis(C14A) = Uanis(C15A) =
Uanis(C16A) = Uanis(C17A) = Uanis(C18A) = Uanis(C19A) = Uanis(C20A) =
Uanis(C11B) = Uanis(C12B) = Uanis(C13B) = Uanis(C14B) = Uanis(C15B) =
Uanis(C16B) = Uanis(C17B) = Uanis(C18B) = Uanis(C19B) = Uanis(C20B)
Uanis(C31A) = Uanis(C32A) = Uanis(C33A) = Uanis(C34A) = Uanis(C31B) =
Uanis(C32B) = Uanis(C33B) = Uanis(C34B)
3. Same fragment restrains
{C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A} sigma for 1-2:
0.02, 1-3: 0.04
{C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B} sigma for 1-2:
0.02, 1-3: 0.04
as
{C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A}
{O3A, C31A, C32A, C33A, C34A} sigma for 1-2: 0.02, 1-3: 0.04
{O3B, C31B, C32B, C33B, C34B} sigma for 1-2: 0.02, 1-3: 0.04
as
{O3A, C31A, C32A, C33A, C34A}
4. Others
 Sof(O3B)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=
 Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=
 Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=
 Sof(C16B)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20B)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=0.5*(1-FVAR(2))
 Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20A)=
 Sof(H20A)=Sof(H20B)=Sof(H20C)=0.5*FVAR(2)
 Sof(O3A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=FVAR(1)
 Fixed Sof: O2A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C31A(H31A,H31B), C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A,H34B), C31B(H31C,
 H31D), C32B(H32C,H32D), C33B(H33C,H33D), C34B(H34C,H34D)
5.b Me refined with riding coordinates and stretchable bonds:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13A(H13A,H13B,H13C),
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C17A(H17A,H17B,H17C), C18A(H18A,
 H18B,H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C13B(H13D,H13E,H13F),
 C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F), C17B(H17D,H17E,H17F), C18B(H18D,
 H18E,H18F), C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.500000 -0.18712(2) -0.250000 0.02686(13) Uani 1 2 d S T P A .
K1 K 0.500000 -0.39979(4) -0.250000 0.03662(17) Uani 1 2 d S T P A .
O1 O 0.50826(9) -0.26854(9) -0.15708(10) 0.0310(3) Uani 1 1 d . . . . .
C1 C 0.50722(14) -0.25900(15) -0.07437(15) 0.0363(5) Uani 1 1 d . . . . .
C2 C 0.59897(16) -0.2885(2) 0.01043(19) 0.0606(8) Uani 1 1 d . . . . .
C3 C 0.6657(2) -0.2196(3) 0.0279(3) 0.0920(15) Uani 1 1 d . . . . .
H3A H 0.6492(5) -0.1679(15) 0.0427(5) 0.138 Uiso 1 1 calc GR . . . .
H3B H 0.7212(17) -0.2359(6) 0.0792(15) 0.138 Uiso 1 1 calc GR . . . .
H3C H 0.6678(2) -0.2126(4) -0.0273(16) 0.138 Uiso 1 1 calc GR . . . .
C4 C 0.6039(2) -0.3013(3) 0.1044(2) 0.0922(16) Uani 1 1 d . . . . .
H4A H 0.5846(6) -0.2510(15) 0.1198(5) 0.138 Uiso 1 1 calc GR . . . .
H4B H 0.5675(11) -0.3476(14) 0.0984(3) 0.138 Uiso 1 1 calc GR . . . .
H4C H 0.6626(18) -0.3131(5) 0.1536(15) 0.138 Uiso 1 1 calc GR . . . .
C5 C 0.62988(18) -0.3692(3) -0.0128(2) 0.0704(10) Uani 1 1 d . . . . .
H5A H 0.62720(19) -0.3622(3) -0.0703(14) 0.106 Uiso 1 1 calc GR . . A .
H5B H 0.6874(13) -0.3806(4) 0.0359(11) 0.106 Uiso 1 1 calc GR . . . .
H5C H 0.5941(8) -0.4145(11) -0.0182(3) 0.106 Uiso 1 1 calc GR . . . .
C6 C 0.42514(14) -0.30671(14) -0.08802(16) 0.0349(5) Uani 1 1 d . . . . .
C7 C 0.39856(17) -0.27816(19) -0.0191(2) 0.0492(6) Uani 1 1 d . . . . .
H7A H 0.3927(2) -0.2166(12) -0.0216(2) 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.3430(11) -0.3042(5) -0.0370(4) 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.4430(9) -0.2955(4) 0.0454(13) 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.43324(17) -0.40272(16) -0.0809(2) 0.0503(6) Uani 1 1 d . . . . .
H8A H 0.4812(9) -0.4183(3) -0.0193(12) 0.075 Uiso 1 1 calc GR . . . .
H8B H 0.3807(10) -0.4266(5) -0.0903(3) 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.4429(3) -0.4237(4) -0.1287(9) 0.075 Uiso 1 1 calc GR . . . .
C9 C 0.34780(14) -0.28753(15) -0.18753(17) 0.0402(5) Uani 1 1 d . . . . .
H9A H 0.3397(2) -0.2270(11) -0.1958(2) 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.3587(2) -0.3103(4) -0.2342(9) 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.2961(9) -0.3132(5) -0.1955(2) 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.4946(2) -0.16500(18) -0.0619(2) 0.0567(7) Uani 1 1 d . . . . .
H10A H 0.4938(2) -0.1577(2) -0.0062(11) 0.085 Uiso 1 1 calc GR . . . .
H10B H 0.5407(9) -0.1335(7) -0.0573(2) 0.085 Uiso 1 1 calc GR . . . .
H10C H 0.4416(11) -0.1461(4) -0.1146(11) 0.085 Uiso 1 1 calc GR . . . .
O2A O 0.5095(14) -0.06938(15) -0.2396(13) 0.030(2) Uani 0.5 1 d . . . . .
C11A C 0.5049(7) 0.0146(11) -0.2262(9) 0.0419(5) Uani 0.234(3) 1 d D . . A -1
C12A C 0.5841(10) 0.0535(9) -0.2294(10) 0.0419(5) Uani 0.234(3) 1 d D . . A -1
C13A C 0.6608(7) -0.0070(7) -0.1831(9) 0.0419(5) Uani 0.234(3) 1 d D . . A -1
H13A H 0.681(2) -0.0160(12) -0.113(7) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H13B H 0.6426(19) -0.064(6) -0.218(4) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H13C H 0.711(5) 0.018(3) -0.1866(10) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
C14A C 0.6091(10) 0.1394(8) -0.1784(12) 0.0419(5) Uani 0.234(3) 1 d D . . A -1
H14A H 0.6277(15) 0.1299(10) -0.094(6) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H14B H 0.674(4) 0.169(2) -0.1775(12) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H14C H 0.546(4) 0.190(3) -0.221(3) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
C15A C 0.5612(7) 0.0618(7) -0.3307(8) 0.0419(5) Uani 0.234(3) 1 d D . . A -1
H15A H 0.509(5) 0.103(4) -0.368(4) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H15B H 0.614(5) 0.086(2) -0.3312(8) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H15C H 0.5450(18) 0.003(6) -0.363(3) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
C16A C 0.4135(10) 0.0524(10) -0.2880(10) 0.0419(5) Uani 0.234(3) 1 d D . . A -1
C17A C 0.3698(7) 0.0232(7) -0.3940(8) 0.0419(5) Uani 0.234(3) 1 d D . . A -1
H17A H 0.409(3) 0.0426(17) -0.421(2) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H17B H 0.3635(9) -0.044(5) -0.3977(8) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H17C H 0.307(5) 0.051(2) -0.436(3) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
C18A C 0.3523(7) 0.0217(7) -0.2583(10) 0.0419(5) Uani 0.234(3) 1 d D . . A -1
H18A H 0.290(5) 0.049(2) -0.303(4) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H18B H 0.3468(8) -0.045(6) -0.2644(10) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H18C H 0.377(2) 0.0395(16) -0.187(6) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
C19A C 0.4091(8) 0.1527(7) -0.2845(10) 0.0419(5) Uani 0.234(3) 1 d D . . A -1
H19A H 0.446(4) 0.177(2) -0.3024(17) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H19B H 0.351(5) 0.1709(19) -0.327(4) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H19C H 0.4273(19) 0.1700(18) -0.222(6) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
C20A C 0.5341(7) 0.0245(8) -0.1205(9) 0.0419(5) Uani 0.234(3) 1 d D . . A -1
H20A H 0.5318(7) 0.093(6) -0.1045(16) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H20B H 0.490(4) -0.013(3) -0.1065(14) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
H20C H 0.602(6) 0.000(2) -0.074(4) 0.063 Uiso 0.234(3) 1 calc GR . . A -1
C11B C 0.4981(7) 0.0159(9) -0.2683(9) 0.0419(5) Uani 0.266(3) 1 d D . . A -2
C12B C 0.4096(7) 0.0437(7) -0.2789(9) 0.0419(5) Uani 0.266(3) 1 d D . . A -2
C13B C 0.3439(6) -0.0277(6) -0.3294(8) 0.0419(5) Uani 0.266(3) 1 d D . . A -2
H13D H 0.3376(8) -0.0391(12) -0.391(5) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H13E H 0.3644(19) -0.079(4) -0.290(3) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H13F H 0.288(5) -0.0108(15) -0.3398(12) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
C14B C 0.3687(7) 0.1243(6) -0.3365(8) 0.0419(5) Uani 0.266(3) 1 d D . . A -2
H14D H 0.3654(9) 0.1209(7) -0.380(5) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H14E H 0.327(5) 0.1296(8) -0.3441(12) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H14F H 0.394(3) 0.159(4) -0.312(3) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
C15B C 0.4142(6) 0.0560(6) -0.1860(8) 0.0419(5) Uani 0.266(3) 1 d D . . A -2
H15D H 0.441(2) 0.004(4) -0.145(3) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H15E H 0.451(3) 0.107(4) -0.152(3) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H15F H 0.354(5) 0.0647(9) -0.1991(13) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
C16B C 0.5825(6) 0.0630(6) -0.1949(7) 0.0419(5) Uani 0.266(3) 1 d D . . A -2
C17B C 0.6134(6) 0.0381(6) -0.0914(7) 0.0419(5) Uani 0.266(3) 1 d D . . A -2
H17D H 0.571(3) 0.0500(11) -0.0800(12) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H17E H 0.6254(11) -0.018(4) -0.0832(10) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H17F H 0.662(4) 0.068(2) -0.051(3) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
C18B C 0.6574(6) 0.0407(6) -0.2068(8) 0.0419(5) Uani 0.266(3) 1 d D . . A -2
H18D H 0.6406(13) 0.0562(13) -0.277(5) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H18E H 0.714(4) 0.075(3) -0.157(4) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H18F H 0.6706(11) -0.025(5) -0.1950(12) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
C19B C 0.5750(7) 0.1625(6) -0.1957(8) 0.0419(5) Uani 0.266(3) 1 d D . . A -2
H19D H 0.524(4) 0.1793(14) -0.1876(11) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H19E H 0.632(4) 0.188(2) -0.140(4) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H19F H 0.5634(11) 0.1859(18) -0.260(5) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
C20B C 0.4893(6) 0.0268(7) -0.3654(8) 0.0419(5) Uani 0.266(3) 1 d D . . A -2
H20D H 0.4825(8) 0.080(4) -0.3806(15) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H20E H 0.536(4) 0.0083(16) -0.3618(8) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
H20F H 0.445(4) -0.001(2) -0.408(4) 0.063 Uiso 0.266(3) 1 calc GR . . A -2
O3A O 0.6151(6) -0.5231(6) -0.2155(6) 0.0499(19) Uani 0.467(7) 1 d D . . A 1
C31A C 0.6977(5) -0.5072(5) -0.1965(7) 0.0636(7) Uani 0.467(7) 1 d D . . A 1
H31A H 0.721478 -0.455570 -0.158331 0.076 Uiso 0.467(7) 1 calc R . . A 1
H31B H 0.696492 -0.499943 -0.255820 0.076 Uiso 0.467(7) 1 calc R . . A 1
C32A C 0.7522(7) -0.5830(6) -0.1423(10) 0.0636(7) Uani 0.467(7) 1 d D . . A 1
H32A H 0.771541 -0.613544 -0.179284 0.076 Uiso 0.467(7) 1 calc R . . A 1
H32B H 0.803380 -0.565694 -0.081465 0.076 Uiso 0.467(7) 1 calc R . . A 1
C33A C 0.6929(6) -0.6365(7) -0.1272(11) 0.0636(7) Uani 0.467(7) 1 d D . . A 1
H33A H 0.693600 -0.695113 -0.146364 0.076 Uiso 0.467(7) 1 calc R . . A 1
H33B H 0.711696 -0.636272 -0.059899 0.076 Uiso 0.467(7) 1 calc R . . A 1
C34A C 0.6122(5) -0.6040(5) -0.1803(7) 0.0636(7) Uani 0.467(7) 1 d D . . A 1
H34A H 0.586196 -0.599124 -0.141743 0.076 Uiso 0.467(7) 1 calc R . . A 1
H34B H 0.575769 -0.642056 -0.233693 0.076 Uiso 0.467(7) 1 calc R . . A 1
O3B O 0.6245(6) -0.5081(6) -0.1821(6) 0.059(2) Uani 0.533(7) 1 d D . . A 2
C31B C 0.6283(4) -0.5815(4) -0.1393(6) 0.0636(7) Uani 0.533(7) 1 d D . . A 2
H31C H 0.573462 -0.612639 -0.176909 0.076 Uiso 0.533(7) 1 calc R . . A 2
H31D H 0.638509 -0.570862 -0.076046 0.076 Uiso 0.533(7) 1 calc R . . A 2
C32B C 0.7065(6) -0.6351(6) -0.1310(9) 0.0636(7) Uani 0.533(7) 1 d D . . A 2
H32C H 0.742473 -0.660872 -0.068021 0.076 Uiso 0.533(7) 1 calc R . . A 2
H32D H 0.685607 -0.679223 -0.179880 0.076 Uiso 0.533(7) 1 calc R . . A 2
C33B C 0.7545(6) -0.5669(5) -0.1471(9) 0.0636(7) Uani 0.533(7) 1 d D . . A 2
H33C H 0.815652 -0.565630 -0.095053 0.076 Uiso 0.533(7) 1 calc R . . A 2
H33D H 0.751752 -0.576421 -0.206983 0.076 Uiso 0.533(7) 1 calc R . . A 2
C34B C 0.7139(4) -0.4924(4) -0.1507(6) 0.0636(7) Uani 0.533(7) 1 d D . . A 2
H34C H 0.716754 -0.452988 -0.194620 0.076 Uiso 0.533(7) 1 calc R . . A 2
H34D H 0.743736 -0.466193 -0.087528 0.076 Uiso 0.533(7) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 K1 3.3891(7) . ?
Mn1 O1 1.9708(14) 2_654 ?
Mn1 O1 1.9709(14) . ?
Mn1 O2A 1.884(3) . ?
Mn1 O2A 1.884(3) 2_654 ?
K1 O1 2.5643(15) . ?
K1 O1 2.5643(15) 2_654 ?
K1 C5 3.416(3) 2_654 ?
K1 C5 3.416(3) . ?
K1 O3A 2.711(8) 2_654 ?
K1 O3A 2.711(8) . ?
K1 O3B 2.592(8) 2_654 ?
K1 O3B 2.592(8) . ?
O1 C1 1.406(2) . ?
C1 C2 1.590(4) . ?
C1 C6 1.590(3) . ?
C1 C10 1.547(4) . ?
C2 C3 1.551(5) . ?
C2 C4 1.543(4) . ?
C2 C5 1.536(5) . ?
C3 H3A 0.95(3) . ?
C3 H3B 0.95(3) . ?
C3 H3C 0.95(3) . ?
C4 H4A 0.96(3) . ?
C4 H4B 0.96(3) . ?
C4 H4C 0.96(3) . ?
C5 H5A 0.95(2) . ?
C5 H5B 0.95(2) . ?
C5 H5C 0.95(2) . ?
C6 C7 1.542(3) . ?
C6 C8 1.536(3) . ?
C6 C9 1.541(3) . ?
C7 H7A 0.986(19) . ?
C7 H7B 0.986(19) . ?
C7 H7C 0.986(19) . ?
C8 H8A 0.967(18) . ?
C8 H8B 0.967(18) . ?
C8 H8C 0.967(18) . ?
C9 H9A 0.974(17) . ?
C9 H9B 0.974(17) . ?
C9 H9C 0.974(17) . ?
C10 H10A 0.950(19) . ?
C10 H10B 0.950(19) . ?
C10 H10C 0.950(19) . ?
O2A O2A 0.34(3) 2_654 ?
O2A C11A 1.367(18) . ?
O2A C11B 1.419(16) . ?
C11A C12A 1.605(14) . ?
C11A C16A 1.548(15) . ?
C11A C20A 1.564(12) . ?
C12A C13A 1.532(14) . ?
C12A C14A 1.549(14) . ?
C12A C15A 1.524(13) . ?
C13A H13A 1.04(10) . ?
C13A H13B 1.04(10) . ?
C13A H13C 1.04(10) . ?
C14A H14A 1.27(8) . ?
C14A H14B 1.27(8) . ?
C14A H14C 1.27(9) . ?
C15A H15A 1.05(10) . ?
C15A H15B 1.05(10) . ?
C15A H15C 1.05(10) . ?
C16A C17A 1.582(15) . ?
C16A C18A 1.531(13) . ?
C16A C19A 1.602(15) . ?
C17A H17A 1.08(9) . ?
C17A H17B 1.08(9) . ?
C17A H17C 1.08(9) . ?
C18A H18A 1.07(9) . ?
C18A H18B 1.07(9) . ?
C18A H18C 1.07(9) . ?
C19A H19A 0.95(9) . ?
C19A H19B 0.95(9) . ?
C19A H19C 0.95(9) . ?
C20A H20A 1.13(9) . ?
C20A H20B 1.13(9) . ?
C20A H20C 1.13(9) . ?
C11B C12B 1.598(12) . ?
C11B C16B 1.565(13) . ?
C11B C20B 1.559(11) . ?
C12B C13B 1.542(13) . ?
C12B C14B 1.541(12) . ?
C12B C15B 1.526(13) . ?
C13B H13D 0.99(8) . ?
C13B H13E 0.99(8) . ?
C13B H13F 0.99(8) . ?
C14B H14D 0.70(8) . ?
C14B H14E 0.70(8) . ?
C14B H14F 0.70(8) . ?
C15B H15D 1.02(8) . ?
C15B H15E 1.02(8) . ?
C15B H15F 1.02(8) . ?
C16B C17B 1.564(12) . ?
C16B C18B 1.530(11) . ?
C16B C19B 1.592(12) . ?
C17B H17D 0.91(7) . ?
C17B H17E 0.91(7) . ?
C17B H17F 0.91(7) . ?
C18B H18D 1.07(8) . ?
C18B H18E 1.07(8) . ?
C18B H18F 1.07(8) . ?
C19B H19D 1.05(7) . ?
C19B H19E 1.05(7) . ?
C19B H19F 1.05(7) . ?
C20B H20D 0.87(7) . ?
C20B H20E 0.87(7) . ?
C20B H20F 0.87(7) . ?
O3A C31A 1.396(12) . ?
O3A C34A 1.429(12) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.522(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.506(8) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.359(11) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
O3B C31B 1.354(11) . ?
O3B C34B 1.452(12) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.609(10) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.509(7) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.386(10) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?

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 K1 48.83(4) 2_654 . ?
O1 Mn1 K1 48.83(4) . . ?
O1 Mn1 O1 97.66(8) 2_654 . ?
O2A Mn1 K1 174.9(4) 2_654 . ?
O2A Mn1 K1 174.9(4) . . ?
O2A Mn1 O1 128.2(8) 2_654 2_654 ?
O2A Mn1 O1 133.9(9) . 2_654 ?
O2A Mn1 O1 128.2(8) . . ?
O2A Mn1 O1 133.9(8) 2_654 . ?
O2A Mn1 O2A 10.3(9) 2_654 . ?
Mn1 K1 C5 81.79(7) . 2_654 ?
Mn1 K1 C5 81.79(7) . . ?
O1 K1 Mn1 35.35(3) . . ?
O1 K1 Mn1 35.35(3) 2_654 . ?
O1 K1 O1 70.69(6) 2_654 . ?
O1 K1 C5 111.78(8) . 2_654 ?
O1 K1 C5 52.85(7) . . ?
O1 K1 C5 111.78(8) 2_654 . ?
O1 K1 C5 52.85(7) 2_654 2_654 ?
O1 K1 O3A 120.6(2) 2_654 . ?
O1 K1 O3A 132.3(2) . . ?
O1 K1 O3A 132.3(2) 2_654 2_654 ?
O1 K1 O3A 120.6(2) . 2_654 ?
O1 K1 O3B 124.4(2) . 2_654 ?
O1 K1 O3B 121.5(2) . . ?
O1 K1 O3B 121.5(2) 2_654 2_654 ?
O1 K1 O3B 124.4(2) 2_654 . ?
C5 K1 C5 163.58(14) . 2_654 ?
O3A K1 Mn1 136.5(2) . . ?
O3A K1 Mn1 136.5(2) 2_654 . ?
O3A K1 C5 82.71(19) 2_654 2_654 ?
O3A K1 C5 109.51(18) 2_654 . ?
O3A K1 C5 82.71(19) . . ?
O3A K1 C5 109.51(18) . 2_654 ?
O3A K1 O3A 87.0(5) 2_654 . ?
O3B K1 Mn1 131.8(3) 2_654 . ?
O3B K1 Mn1 131.8(3) . . ?
O3B K1 C5 120.85(18) 2_654 . ?
O3B K1 C5 71.18(19) . . ?
O3B K1 O3B 96.5(5) 2_654 . ?
Mn1 O1 K1 95.82(5) . . ?
C1 O1 Mn1 132.34(13) . . ?
C1 O1 K1 131.35(13) . . ?
O1 C1 C2 106.76(18) . . ?
O1 C1 C6 108.30(17) . . ?
O1 C1 C10 108.62(18) . . ?
C6 C1 C2 117.2(2) . . ?
C10 C1 C2 109.1(2) . . ?
C10 C1 C6 106.56(18) . . ?
C3 C2 C1 108.2(3) . . ?
C4 C2 C1 114.4(2) . . ?
C4 C2 C3 106.7(3) . . ?
C5 C2 C1 112.2(2) . . ?
C5 C2 C3 106.3(3) . . ?
C5 C2 C4 108.6(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
K1 C5 H5A 37.1 . . ?
K1 C5 H5B 138.2 . . ?
K1 C5 H5C 76.2 . . ?
C2 C5 K1 106.97(16) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 113.7(2) . . ?
C8 C6 C1 114.85(18) . . ?
C8 C6 C7 106.97(19) . . ?
C8 C6 C9 106.1(2) . . ?
C9 C6 C1 108.45(17) . . ?
C9 C6 C7 106.17(18) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2A O2A Mn1 84.9(4) 2_654 . ?
O2A O2A C11A 93(2) 2_654 . ?
O2A O2A C11B 76.4(19) 2_654 . ?
C11A O2A Mn1 168(2) . . ?
C11B O2A Mn1 158.8(13) . . ?
O2A C11A C12A 103.7(16) . . ?
O2A C11A C16A 114.2(13) . . ?
O2A C11A C20A 105.7(13) . . ?
C16A C11A C12A 120.2(10) . . ?
C16A C11A C20A 108.5(10) . . ?
C20A C11A C12A 103.1(10) . . ?
C13A C12A C11A 110.0(10) . . ?
C13A C12A C14A 110.7(11) . . ?
C14A C12A C11A 109.3(10) . . ?
C15A C12A C11A 110.6(11) . . ?
C15A C12A C13A 104.7(10) . . ?
C15A C12A C14A 111.4(11) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C11A C16A C17A 111.1(10) . . ?
C11A C16A C19A 114.9(12) . . ?
C17A C16A C19A 109.3(10) . . ?
C18A C16A C11A 112.1(10) . . ?
C18A C16A C17A 104.5(11) . . ?
C18A C16A C19A 104.3(10) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16A C19A H19A 109.5 . . ?
C16A C19A H19B 109.5 . . ?
C16A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C11A C20A H20A 109.5 . . ?
C11A C20A H20B 109.5 . . ?
C11A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O2A C11B C12B 105.1(15) . . ?
O2A C11B C16B 106.7(10) . . ?
O2A C11B C20B 112.1(14) . . ?
C16B C11B C12B 118.3(9) . . ?
C20B C11B C12B 108.5(9) . . ?
C20B C11B C16B 106.2(8) . . ?
C13B C12B C11B 107.8(9) . . ?
C14B C12B C11B 115.3(9) . . ?
C14B C12B C13B 107.0(9) . . ?
C15B C12B C11B 114.8(9) . . ?
C15B C12B C13B 105.0(8) . . ?
C15B C12B C14B 106.2(9) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C11B C16B C19B 115.2(8) . . ?
C17B C16B C11B 112.0(8) . . ?
C17B C16B C19B 103.9(8) . . ?
C18B C16B C11B 111.5(8) . . ?
C18B C16B C17B 105.4(8) . . ?
C18B C16B C19B 108.1(7) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16B C19B H19D 109.5 . . ?
C16B C19B H19E 109.5 . . ?
C16B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C11B C20B H20D 109.5 . . ?
C11B C20B H20E 109.5 . . ?
C11B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C31A O3A K1 122.9(6) . . ?
C31A O3A C34A 110.1(6) . . ?
C34A O3A K1 123.2(6) . . ?
O3A C31A H31A 110.5 . . ?
O3A C31A H31B 110.5 . . ?
O3A C31A C32A 106.3(7) . . ?
H31A C31A H31B 108.7 . . ?
C32A C31A H31A 110.5 . . ?
C32A C31A H31B 110.5 . . ?
C31A C32A H32A 110.9 . . ?
C31A C32A H32B 110.9 . . ?
H32A C32A H32B 108.9 . . ?
C33A C32A C31A 104.3(8) . . ?
C33A C32A H32A 110.9 . . ?
C33A C32A H32B 110.9 . . ?
C32A C33A H33A 110.2 . . ?
C32A C33A H33B 110.2 . . ?
H33A C33A H33B 108.5 . . ?
C34A C33A C32A 107.7(8) . . ?
C34A C33A H33A 110.2 . . ?
C34A C33A H33B 110.2 . . ?
O3A C34A H34A 109.6 . . ?
O3A C34A H34B 109.6 . . ?
C33A C34A O3A 110.4(7) . . ?
C33A C34A H34A 109.6 . . ?
C33A C34A H34B 109.6 . . ?
H34A C34A H34B 108.1 . . ?
C31B O3B K1 126.5(6) . . ?
C31B O3B C34B 103.1(6) . . ?
C34B O3B K1 127.2(6) . . ?
O3B C31B H31C 110.3 . . ?
O3B C31B H31D 110.3 . . ?
O3B C31B C32B 107.3(6) . . ?
H31C C31B H31D 108.5 . . ?
C32B C31B H31C 110.3 . . ?
C32B C31B H31D 110.3 . . ?
C31B C32B H32C 111.7 . . ?
C31B C32B H32D 111.7 . . ?
H32C C32B H32D 109.5 . . ?
C33B C32B C31B 100.3(7) . . ?
C33B C32B H32C 111.7 . . ?
C33B C32B H32D 111.7 . . ?
C32B C33B H33C 110.5 . . ?
C32B C33B H33D 110.5 . . ?
H33C C33B H33D 108.7 . . ?
C34B C33B C32B 106.0(8) . . ?
C34B C33B H33C 110.5 . . ?
C34B C33B H33D 110.5 . . ?
O3B C34B H34C 109.6 . . ?
O3B C34B H34D 109.6 . . ?
C33B C34B O3B 110.1(6) . . ?
C33B C34B H34C 109.6 . . ?
C33B C34B H34D 109.6 . . ?
H34C C34B H34D 108.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

