# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_mo_ack116a_0m
_database_code_depnum_ccdc_archive 'CCDC 1946330'
loop_
_audit_author_name
_audit_author_address
'Amal Cherian Kathalikkattil'
;The University of Dublin, Trinity College Dublin
Republic of Ireland
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2020-06-23 downloaded from the CCDC.
;
_audit_creation_date             2019-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H152 K2 Mn8 N2 O38, C H Cl3'
_chemical_formula_sum            'C85 H153 Cl3 K2 Mn8 N2 O38'
_chemical_formula_weight         2435.15
_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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'

_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                   19.040(2)
_cell_length_b                   15.7109(17)
_cell_length_c                   20.192(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.691(2)
_cell_angle_gamma                90
_cell_volume                     5935.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    100(3)
_cell_measurement_theta_max      26.295
_cell_measurement_theta_min      2.428
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0589 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.9116. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            190941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.757
_diffrn_reflns_theta_min         1.653
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'DUO Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          
'Three t-butyl groups were modelled as disordered over two positions with 0.501/0.499, 0.801/0.199 and 0.470/0.530 occupancy. The chloroform molecule was modelled as a rigid group, disordered over four positions in the unit cell with 0.25 occupancy each.'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9774
_reflns_number_total             12589
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         12589
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.064
_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)+(0.0549P)²+9.7422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3
 0.89 with sigma of 0.02
 C34A-C32
 1.54 with sigma of 0.02
 C33A-C32
 1.54 with sigma of 0.02
 C35A-C32
 1.54 with sigma of 0.02
 C34A-C35A
 2.51 with sigma of 0.04
 C34A-C33A
 2.51 with sigma of 0.04
 C33A-C35A
 2.51 with sigma of 0.04
3. Rigid bond restraints
 C33, C33A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34A, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C35A, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C4A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C30A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C35A)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C33A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl1) = Uanis(Cl2) = Uanis(Cl3)
Uanis(Cl1) = Uanis(Cl2) = Uanis(Cl3) = Uanis(Cl1A) = Uanis(Cl2A) = Uanis(Cl3A)
Uanis(C43A) = Uanis(C43)
5. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(3)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3)
 Fixed Sof: Cl1(0.25) Cl2(0.25) Cl3(0.25) C43(0.25) H43(0.25) Cl1A(0.25)
 Cl2A(0.25) Cl3A(0.25) C43A(0.25) H43A(0.25)
6.a Free rotating group:
 Cl1(Cl2,Cl3,C43), Cl1A(Cl2A,Cl3A,C43A)
6.b Ternary CH refined with riding coordinates:
 C43(H43), C43A(H43A)
6.c Me refined with everything fixed:
 C8(H8A,H8B,H8C)
6.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC),
 C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F),
 C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F), C30(H30A,H30B,H30C), C30A(H30D,H30E,
 H30F), C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F), C34(H34A,H34B,H34C),
 C34A(H34D,H34E,H34F), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mn3 Mn 0.71628(2) 0.51171(3) 0.46584(2) 0.01954(10) Uani 1 1 d . . . . .
H3 H 0.6914(19) 0.560(2) 0.5642(17) 0.052(13) Uiso 1 1 d D . . . .
Mn2 Mn 0.56168(2) 0.54668(3) 0.53074(2) 0.01762(10) Uani 1 1 d . . . . .
Mn1 Mn 0.57337(2) 0.43863(3) 0.38758(2) 0.01848(10) Uani 1 1 d . . . . .
Mn4 Mn 0.71185(2) 0.30764(3) 0.43038(2) 0.02370(11) Uani 1 1 d . . . . .
K1 K 0.60348(4) 0.32225(4) 0.54998(3) 0.03008(16) Uani 1 1 d . . . . .
O9 O 0.80144(11) 0.36234(14) 0.39840(11) 0.0297(5) Uani 1 1 d . . . . .
O8 O 0.77232(11) 0.50074(13) 0.39507(10) 0.0253(4) Uani 1 1 d . . . . .
O5 O 0.76860(11) 0.61612(13) 0.48888(10) 0.0253(4) Uani 1 1 d . . . . .
O4 O 0.76711(12) 0.62495(15) 0.59956(11) 0.0332(5) Uani 1 1 d . . . . .
O3 O 0.66248(11) 0.53123(13) 0.53449(10) 0.0224(4) Uani 1 1 d D . . . .
O6 O 0.41844(11) 0.35516(13) 0.40972(10) 0.0240(4) Uani 1 1 d . . . . .
O7 O 0.52370(11) 0.31547(13) 0.38476(11) 0.0277(5) Uani 1 1 d . . . . .
O2 O 0.53683(10) 0.45598(12) 0.46855(9) 0.0183(4) Uani 1 1 d . . . . .
O19 O 0.58582(11) 0.45993(13) 0.62206(10) 0.0245(4) Uani 1 1 d . . . . .
O10 O 0.49206(11) 0.47963(14) 0.32282(10) 0.0260(5) Uani 1 1 d . . . . .
O11 O 0.55048(11) 0.64238(12) 0.44636(10) 0.0224(4) Uani 1 1 d . . . . .
O12 O 0.62322(10) 0.56588(12) 0.39492(10) 0.0216(4) Uani 1 1 d . . . . .
O13 O 0.60851(11) 0.41210(14) 0.30514(10) 0.0259(5) Uani 1 1 d . . . . .
O14 O 0.66791(12) 0.29121(14) 0.33674(11) 0.0291(5) Uani 1 1 d . . . . .
O1 O 0.66305(10) 0.40834(12) 0.43985(10) 0.0206(4) Uani 1 1 d . . . . .
O15 O 0.79841(11) 0.44478(13) 0.53301(11) 0.0274(5) Uani 1 1 d . . . . .
O16 O 0.75884(12) 0.31035(14) 0.52428(11) 0.0300(5) Uani 1 1 d . . . . .
O17 O 0.64392(13) 0.19961(14) 0.46983(12) 0.0343(5) Uani 1 1 d . . . . .
O18 O 0.74298(14) 0.18862(14) 0.42965(12) 0.0363(5) Uani 1 1 d . . . . .
N1 N 0.6542(2) 0.2046(2) 0.65622(18) 0.0556(9) Uani 1 1 d . . . . .
C1 C 0.81048(16) 0.4379(2) 0.38244(15) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.87227(19) 0.4596(2) 0.34674(19) 0.0370(8) Uani 1 1 d . . . . .
C3 C 0.9183(5) 0.5230(8) 0.3857(6) 0.059(3) Uani 0.499(12) 1 d . U P A 1
H3A H 0.935923 0.501190 0.431191 0.088 Uiso 0.499(12) 1 calc GR . P A 1
H3B H 0.891003 0.575398 0.388472 0.088 Uiso 0.499(12) 1 calc GR . P A 1
H3C H 0.958854 0.535209 0.363583 0.088 Uiso 0.499(12) 1 calc GR . P A 1
C3A C 0.9392(5) 0.4660(10) 0.4093(6) 0.065(3) Uani 0.501(12) 1 d . U P A 2
H3AA H 0.940285 0.415301 0.437706 0.098 Uiso 0.501(12) 1 calc GR . P A 2
H3AB H 0.933876 0.516874 0.436023 0.098 Uiso 0.501(12) 1 calc GR . P A 2
H3AC H 0.983854 0.469786 0.391900 0.098 Uiso 0.501(12) 1 calc GR . P A 2
C4 C 0.8376(5) 0.4968(8) 0.2764(5) 0.055(3) Uani 0.499(12) 1 d . U P A 1
H4A H 0.805937 0.544157 0.282691 0.082 Uiso 0.499(12) 1 calc GR . P A 1
H4B H 0.809799 0.452275 0.249341 0.082 Uiso 0.499(12) 1 calc GR . P A 1
H4C H 0.875170 0.517249 0.253231 0.082 Uiso 0.499(12) 1 calc GR . P A 1
C4A C 0.8644(6) 0.5450(6) 0.3140(6) 0.062(4) Uani 0.501(12) 1 d . U P A 2
H4AA H 0.860956 0.588589 0.347998 0.093 Uiso 0.501(12) 1 calc GR . P A 2
H4AB H 0.821092 0.545983 0.279234 0.093 Uiso 0.501(12) 1 calc GR . P A 2
H4AC H 0.906160 0.556595 0.293396 0.093 Uiso 0.501(12) 1 calc GR . P A 2
C5 C 0.9117(8) 0.3788(10) 0.3343(7) 0.056(3) Uani 0.499(12) 1 d . U P A 1
H5A H 0.877230 0.335729 0.313821 0.084 Uiso 0.499(12) 1 calc GR . P A 1
H5B H 0.938461 0.357336 0.377258 0.084 Uiso 0.499(12) 1 calc GR . P A 1
H5C H 0.944978 0.391271 0.303914 0.084 Uiso 0.499(12) 1 calc GR . P A 1
C5A C 0.8888(8) 0.3901(10) 0.3019(8) 0.063(4) Uani 0.501(12) 1 d . U P A 2
H5AA H 0.848822 0.383511 0.263919 0.095 Uiso 0.501(12) 1 calc GR . P A 2
H5AB H 0.896068 0.336767 0.327340 0.095 Uiso 0.501(12) 1 calc GR . P A 2
H5AC H 0.932257 0.404434 0.284834 0.095 Uiso 0.501(12) 1 calc GR . P A 2
C6 C 0.79043(16) 0.6467(2) 0.54884(16) 0.0268(7) Uani 1 1 d . . . . .
C7 C 0.84814(18) 0.7160(2) 0.55328(18) 0.0346(8) Uani 1 1 d . . . . .
C8 C 0.8997(3) 0.6953(4) 0.5065(3) 0.0810(19) Uani 1 1 d . . . . .
H8A H 0.880071 0.715888 0.461046 0.121 Uiso 1 1 calc . . . . .
H8B H 0.906613 0.633502 0.505281 0.121 Uiso 1 1 calc . . . . .
H8C H 0.945724 0.723000 0.523032 0.121 Uiso 1 1 calc . . . . .
C9 C 0.8105(3) 0.7993(3) 0.5341(4) 0.093(2) Uani 1 1 d . . . . .
H9A H 0.777555 0.811274 0.564904 0.139 Uiso 1 1 calc GR . . . .
H9B H 0.783594 0.795641 0.487845 0.139 Uiso 1 1 calc GR . . . .
H9C H 0.845865 0.845120 0.537081 0.139 Uiso 1 1 calc GR . . . .
C10 C 0.8900(3) 0.7221(3) 0.6255(2) 0.0647(13) Uani 1 1 d . . . . .
H10A H 0.911305 0.666664 0.639505 0.097 Uiso 1 1 calc GR . . . .
H10B H 0.857624 0.738823 0.655713 0.097 Uiso 1 1 calc GR . . . .
H10C H 0.927916 0.764759 0.627608 0.097 Uiso 1 1 calc GR . . . .
C11 C 0.46089(17) 0.30093(19) 0.39079(15) 0.0256(6) Uani 1 1 d . . . . .
C12 C 0.4318(2) 0.2103(2) 0.37763(19) 0.0383(8) Uani 1 1 d . . . . .
C13 C 0.3528(2) 0.2130(3) 0.3442(3) 0.0805(19) Uani 1 1 d . . . . .
H13A H 0.325535 0.243057 0.373679 0.121 Uiso 1 1 calc GR . . . .
H13B H 0.334573 0.154827 0.336548 0.121 Uiso 1 1 calc GR . . . .
H13C H 0.347656 0.242958 0.300989 0.121 Uiso 1 1 calc GR . . . .
C14 C 0.4427(4) 0.1678(3) 0.4473(2) 0.0807(19) Uani 1 1 d . . . . .
H14A H 0.493007 0.172387 0.469017 0.121 Uiso 1 1 calc GR . . . .
H14B H 0.429220 0.107632 0.442056 0.121 Uiso 1 1 calc GR . . . .
H14C H 0.412747 0.196268 0.475122 0.121 Uiso 1 1 calc GR . . . .
C15 C 0.4746(2) 0.1629(2) 0.33317(19) 0.0401(8) Uani 1 1 d . . . . .
H15A H 0.470492 0.192342 0.289840 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.456172 0.104777 0.325589 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.524969 0.160856 0.355346 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.43251(16) 0.51477(19) 0.32543(14) 0.0237(6) Uani 1 1 d . . . . .
C17 C 0.37997(18) 0.5199(2) 0.25790(16) 0.0343(8) Uani 1 1 d . . . . .
C18 C 0.4187(2) 0.5453(4) 0.20153(19) 0.0630(13) Uani 1 1 d . . . . .
H18A H 0.440354 0.601630 0.211118 0.095 Uiso 1 1 calc GR . . . .
H18B H 0.384656 0.547090 0.158745 0.095 Uiso 1 1 calc GR . . . .
H18C H 0.456220 0.503537 0.198399 0.095 Uiso 1 1 calc GR . . . .
C19 C 0.3199(2) 0.5821(3) 0.2625(2) 0.0496(10) Uani 1 1 d . . . . .
H19A H 0.294931 0.564052 0.298410 0.074 Uiso 1 1 calc GR . . . .
H19B H 0.286192 0.583145 0.219453 0.074 Uiso 1 1 calc GR . . . .
H19C H 0.339851 0.639136 0.272561 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.3493(2) 0.4301(3) 0.2455(2) 0.0523(11) Uani 1 1 d . . . . .
H20A H 0.388048 0.390087 0.242493 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.314341 0.429168 0.203280 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.325877 0.413586 0.282888 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.58633(15) 0.63284(18) 0.40123(14) 0.0212(6) Uani 1 1 d . . . . .
C22 C 0.58964(18) 0.7038(2) 0.34996(16) 0.0286(7) Uani 1 1 d . . . . .
C23 C 0.5183(2) 0.7524(3) 0.3360(2) 0.0542(11) Uani 1 1 d . . . . .
H23A H 0.479572 0.713021 0.317674 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.520806 0.797822 0.303247 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.508992 0.777178 0.378015 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.6059(2) 0.6663(3) 0.28455(19) 0.0483(10) Uani 1 1 d . . . . .
H24A H 0.653134 0.639220 0.293530 0.073 Uiso 1 1 calc GR . . . .
H24B H 0.605566 0.711803 0.251305 0.073 Uiso 1 1 calc GR . . . .
H24C H 0.569582 0.623786 0.266915 0.073 Uiso 1 1 calc GR . . . .
C25 C 0.6490(2) 0.7636(2) 0.3822(2) 0.0486(10) Uani 1 1 d . . . . .
H25A H 0.637170 0.787677 0.423525 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.653998 0.809702 0.350675 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.694035 0.732037 0.393085 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.63887(16) 0.3442(2) 0.29298(15) 0.0264(7) Uani 1 1 d . . . . .
C27 C 0.63914(19) 0.3235(2) 0.21922(17) 0.0366(8) Uani 1 1 d . . . . .
C28 C 0.5701(3) 0.2823(6) 0.1923(3) 0.061(2) Uani 0.801(10) 1 d . . P B 1
H28A H 0.566206 0.229105 0.216678 0.091 Uiso 0.801(10) 1 calc GR . P B 1
H28B H 0.567178 0.270047 0.144282 0.091 Uiso 0.801(10) 1 calc GR . P B 1
H28C H 0.530946 0.320517 0.198047 0.091 Uiso 0.801(10) 1 calc GR . P B 1
C28A C 0.5577(14) 0.345(2) 0.1790(12) 0.064(7) Uani 0.199(10) 1 d . U P B 2
H28D H 0.523644 0.306897 0.195109 0.095 Uiso 0.199(10) 1 calc GR . P B 2
H28E H 0.555103 0.336350 0.130565 0.095 Uiso 0.199(10) 1 calc GR . P B 2
H28F H 0.545946 0.404120 0.187521 0.095 Uiso 0.199(10) 1 calc GR . P B 2
C29 C 0.6454(6) 0.4074(5) 0.1807(3) 0.075(3) Uani 0.801(10) 1 d . . P B 1
H29A H 0.603847 0.443465 0.182796 0.113 Uiso 0.801(10) 1 calc GR . P B 1
H29B H 0.647213 0.394675 0.133586 0.113 Uiso 0.801(10) 1 calc GR . P B 1
H29C H 0.689134 0.437373 0.201491 0.113 Uiso 0.801(10) 1 calc GR . P B 1
C29A C 0.6886(14) 0.3768(18) 0.1944(12) 0.049(6) Uani 0.199(10) 1 d . U P B 2
H29D H 0.675268 0.436518 0.198737 0.074 Uiso 0.199(10) 1 calc GR . P B 2
H29E H 0.687978 0.363679 0.146824 0.074 Uiso 0.199(10) 1 calc GR . P B 2
H29F H 0.736719 0.367071 0.220426 0.074 Uiso 0.199(10) 1 calc GR . P B 2
C30 C 0.7022(3) 0.2653(5) 0.2138(3) 0.060(2) Uani 0.801(10) 1 d . . P B 1
H30A H 0.746996 0.294305 0.232693 0.090 Uiso 0.801(10) 1 calc GR . P B 1
H30B H 0.701561 0.251707 0.166345 0.090 Uiso 0.801(10) 1 calc GR . P B 1
H30C H 0.698382 0.212664 0.238931 0.090 Uiso 0.801(10) 1 calc GR . P B 1
C30A C 0.6471(19) 0.2262(16) 0.2114(12) 0.072(9) Uani 0.199(10) 1 d . U P B 2
H30D H 0.688949 0.206122 0.243389 0.107 Uiso 0.199(10) 1 calc GR . P B 2
H30E H 0.653277 0.213232 0.165328 0.107 Uiso 0.199(10) 1 calc GR . P B 2
H30F H 0.604166 0.197531 0.220467 0.107 Uiso 0.199(10) 1 calc GR . P B 2
C31 C 0.6929(2) 0.1544(2) 0.45509(17) 0.0355(8) Uani 1 1 d . . . . .
C32 C 0.6958(3) 0.0586(2) 0.4676(2) 0.0500(10) Uani 1 1 d D . . . .
C33 C 0.7429(10) 0.0147(12) 0.4249(9) 0.058(4) Uani 0.53(3) 1 d . U P C 1
H33A H 0.723860 0.025145 0.377082 0.087 Uiso 0.53(3) 1 calc GR . P C 1
H33B H 0.743704 -0.046631 0.433699 0.087 Uiso 0.53(3) 1 calc GR . P C 1
H33C H 0.791613 0.037433 0.436358 0.087 Uiso 0.53(3) 1 calc GR . P C 1
C33A C 0.7140(16) 0.0139(15) 0.4082(10) 0.081(7) Uani 0.47(3) 1 d D U P C 2
H33D H 0.756964 0.039475 0.396422 0.122 Uiso 0.47(3) 1 calc GR . P C 2
H33E H 0.674120 0.019290 0.369992 0.122 Uiso 0.47(3) 1 calc GR . P C 2
H33F H 0.722767 -0.046384 0.418981 0.122 Uiso 0.47(3) 1 calc GR . P C 2
C34 C 0.6183(8) 0.0209(10) 0.4464(12) 0.078(5) Uani 0.53(3) 1 d . U P C 1
H34A H 0.585951 0.049613 0.471603 0.117 Uiso 0.53(3) 1 calc GR . P C 1
H34B H 0.619227 -0.040223 0.456330 0.117 Uiso 0.53(3) 1 calc GR . P C 1
H34C H 0.601597 0.029701 0.397977 0.117 Uiso 0.53(3) 1 calc GR . P C 1
C34A C 0.6255(11) 0.0288(12) 0.4818(15) 0.091(6) Uani 0.47(3) 1 d D U P C 2
H34D H 0.614694 0.059006 0.521149 0.137 Uiso 0.47(3) 1 calc GR . P C 2
H34E H 0.627727 -0.032527 0.490820 0.137 Uiso 0.47(3) 1 calc GR . P C 2
H34F H 0.587877 0.040372 0.442608 0.137 Uiso 0.47(3) 1 calc GR . P C 2
C35 C 0.7173(13) 0.0403(10) 0.5397(7) 0.065(4) Uani 0.53(3) 1 d . U P C 1
H35A H 0.766803 0.058777 0.555196 0.098 Uiso 0.53(3) 1 calc GR . P C 1
H35B H 0.713670 -0.021027 0.547353 0.098 Uiso 0.53(3) 1 calc GR . P C 1
H35C H 0.685867 0.070903 0.564882 0.098 Uiso 0.53(3) 1 calc GR . P C 1
C35A C 0.7539(15) 0.0516(11) 0.5337(10) 0.086(6) Uani 0.47(3) 1 d D U P C 2
H35D H 0.800267 0.070038 0.524342 0.129 Uiso 0.47(3) 1 calc GR . P C 2
H35E H 0.757380 -0.007647 0.549225 0.129 Uiso 0.47(3) 1 calc GR . P C 2
H35F H 0.740354 0.087917 0.568691 0.129 Uiso 0.47(3) 1 calc GR . P C 2
C36 C 0.80239(17) 0.3693(2) 0.55060(15) 0.0278(7) Uani 1 1 d . . . . .
C37 C 0.8649(2) 0.3415(2) 0.60380(19) 0.0400(8) Uani 1 1 d . . . . .
C38 C 0.9281(2) 0.3319(4) 0.5643(3) 0.0685(14) Uani 1 1 d . . . . .
H38A H 0.917676 0.285151 0.531762 0.103 Uiso 1 1 calc GR . . . .
H38B H 0.972405 0.319499 0.596068 0.103 Uiso 1 1 calc GR . . . .
H38C H 0.933701 0.384939 0.540280 0.103 Uiso 1 1 calc GR . . . .
C39 C 0.8854(3) 0.4112(3) 0.6551(2) 0.0571(12) Uani 1 1 d . . . . .
H39A H 0.891049 0.464850 0.631948 0.086 Uiso 1 1 calc GR . . . .
H39B H 0.930586 0.396449 0.684765 0.086 Uiso 1 1 calc GR . . . .
H39C H 0.847878 0.417557 0.682080 0.086 Uiso 1 1 calc GR . . . .
C40 C 0.8513(3) 0.2587(3) 0.6360(2) 0.0650(14) Uani 1 1 d . . . . .
H40A H 0.809287 0.264317 0.657291 0.098 Uiso 1 1 calc GR . . . .
H40B H 0.892993 0.243487 0.670119 0.098 Uiso 1 1 calc GR . . . .
H40C H 0.842614 0.214050 0.601491 0.098 Uiso 1 1 calc GR . . . .
C41 C 0.6540(2) 0.1510(3) 0.69350(19) 0.0427(9) Uani 1 1 d . . . . .
C42 C 0.6519(2) 0.0801(3) 0.7400(2) 0.0526(10) Uani 1 1 d . . . . .
H42A H 0.679994 0.094601 0.784335 0.079 Uiso 1 1 calc GR . . . .
H42B H 0.672031 0.029096 0.722698 0.079 Uiso 1 1 calc GR . . . .
H42C H 0.602285 0.068988 0.744286 0.079 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.9137(7) 0.1312(7) 0.4116(5) 0.1558(17) Uani 0.25 1 d . . P D -1
Cl2 Cl 1.0039(6) 0.0994(7) 0.5435(4) 0.1558(17) Uani 0.25 1 d G . P D -1
Cl3 Cl 0.9073(6) -0.0337(6) 0.4782(5) 0.1558(17) Uani 0.25 1 d G . P D -1
C43 C 0.9625(4) 0.0537(5) 0.4655(4) 0.135(9) Uani 0.25 1 d G U P D -1
H43 H 1.001237 0.031547 0.442793 0.162 Uiso 0.25 1 calc R . P D -1
Cl1A Cl 0.9339(6) 0.1222(8) 0.4009(4) 0.1558(17) Uani 0.25 1 d . . P E -2
Cl2A Cl 0.9554(6) 0.0801(7) 0.5446(4) 0.1558(17) Uani 0.25 1 d G . P E -2
Cl3A Cl 1.0490(5) 0.0060(6) 0.4600(5) 0.1558(17) Uani 0.25 1 d G . P E -2
C43A C 0.9974(5) 0.0961(4) 0.4741(4) 0.135(9) Uani 0.25 1 d G . P E -2
H43A H 1.030758 0.145503 0.484585 0.162 Uiso 0.25 1 calc R . P E -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
Mn3 O8 1.943(2) . ?
Mn3 O5 1.931(2) . ?
Mn3 O3 1.895(2) . ?
Mn3 O12 2.230(2) . ?
Mn3 O1 1.935(2) . ?
Mn3 O15 2.146(2) . ?
Mn2 O3 1.922(2) . ?
Mn2 O6 1.949(2) 3_666 ?
Mn2 O2 1.8787(19) 3_666 ?
Mn2 O2 1.9003(19) . ?
Mn2 O19 2.270(2) . ?
Mn2 O11 2.253(2) . ?
Mn1 O7 2.150(2) . ?
Mn1 O2 1.9113(19) . ?
Mn1 O10 1.942(2) . ?
Mn1 O12 2.206(2) . ?
Mn1 O13 1.951(2) . ?
Mn1 O1 1.894(2) . ?
Mn4 O9 2.115(2) . ?
Mn4 O14 1.938(2) . ?
Mn4 O1 1.863(2) . ?
Mn4 O16 1.941(2) . ?
Mn4 O17 2.360(2) . ?
Mn4 O18 1.962(2) . ?
K1 O7 3.401(2) . ?
K1 O2 2.820(2) . ?
K1 O19 2.663(2) . ?
K1 O11 2.998(2) 3_666 ?
K1 O1 2.999(2) . ?
K1 O16 3.102(2) . ?
K1 O17 2.718(2) . ?
K1 N1 2.860(3) . ?
O9 C1 1.251(4) . ?
O8 C1 1.279(4) . ?
O5 C6 1.297(4) . ?
O4 C6 1.238(4) . ?
O3 H3 0.862(19) . ?
O6 C11 1.281(4) . ?
O7 C11 1.245(4) . ?
O19 C16 1.242(4) 3_666 ?
O10 C16 1.271(4) . ?
O11 C21 1.245(3) . ?
O12 C21 1.284(3) . ?
O13 C26 1.259(4) . ?
O14 C26 1.264(4) . ?
O15 C36 1.236(4) . ?
O16 C36 1.290(4) . ?
O17 C31 1.251(4) . ?
O18 C31 1.282(4) . ?
N1 C41 1.131(5) . ?
C1 C2 1.528(4) . ?
C2 C3 1.458(9) . ?
C2 C3A 1.622(11) . ?
C2 C4 1.564(9) . ?
C2 C4A 1.491(10) . ?
C2 C5 1.519(15) . ?
C2 C5A 1.488(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6 C7 1.537(4) . ?
C7 C8 1.518(6) . ?
C7 C9 1.508(6) . ?
C7 C10 1.530(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(4) . ?
C12 C13 1.531(6) . ?
C12 C14 1.535(6) . ?
C12 C15 1.516(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.536(4) . ?
C17 C18 1.520(6) . ?
C17 C19 1.520(5) . ?
C17 C20 1.530(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.531(4) . ?
C22 C23 1.538(5) . ?
C22 C24 1.530(5) . ?
C22 C25 1.520(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.526(4) . ?
C27 C28 1.475(6) . ?
C27 C28A 1.65(3) . ?
C27 C29 1.547(8) . ?
C27 C29A 1.42(2) . ?
C27 C30 1.528(6) . ?
C27 C30A 1.55(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 C32 1.527(5) . ?
C32 C33 1.520(14) . ?
C32 C33A 1.484(14) . ?
C32 C34 1.573(15) . ?
C32 C34A 1.495(14) . ?
C32 C35 1.467(14) . ?
C32 C35A 1.572(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 C37 1.513(4) . ?
C37 C38 1.570(6) . ?
C37 C39 1.509(6) . ?
C37 C40 1.498(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.463(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Cl1 C43 1.7763 . ?
Cl2 C43 1.7760 . ?
Cl3 C43 1.7764 . ?
C43 H43 1.0000 . ?
Cl1A C43A 1.7761 . ?
Cl2A C43A 1.7754 . ?
Cl3A C43A 1.7767 . ?
C43A H43A 1.0000 . ?

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
O8 Mn3 O12 92.34(8) . . ?
O8 Mn3 O15 89.21(9) . . ?
O5 Mn3 O8 85.61(9) . . ?
O5 Mn3 O12 98.25(8) . . ?
O5 Mn3 O1 178.19(9) . . ?
O5 Mn3 O15 88.92(9) . . ?
O3 Mn3 O8 175.77(9) . . ?
O3 Mn3 O5 90.64(9) . . ?
O3 Mn3 O12 86.28(8) . . ?
O3 Mn3 O1 90.41(9) . . ?
O3 Mn3 O15 92.66(9) . . ?
O1 Mn3 O8 93.29(9) . . ?
O1 Mn3 O12 80.34(8) . . ?
O1 Mn3 O15 92.51(8) . . ?
O15 Mn3 O12 172.76(8) . . ?
O3 Mn2 O6 89.85(9) . 3_666 ?
O3 Mn2 O19 80.91(8) . . ?
O3 Mn2 O11 93.89(8) . . ?
O6 Mn2 O19 89.26(8) 3_666 . ?
O6 Mn2 O11 85.34(8) 3_666 . ?
O2 Mn2 O3 93.19(8) . . ?
O2 Mn2 O3 171.07(9) 3_666 . ?
O2 Mn2 O6 95.33(8) 3_666 3_666 ?
O2 Mn2 O6 175.65(9) . 3_666 ?
O2 Mn2 O2 82.06(9) 3_666 . ?
O2 Mn2 O19 94.28(8) . . ?
O2 Mn2 O19 91.86(8) 3_666 . ?
O2 Mn2 O11 91.35(8) . . ?
O2 Mn2 O11 93.78(8) 3_666 . ?
O11 Mn2 O19 172.52(8) . . ?
O7 Mn1 O12 177.49(8) . . ?
O2 Mn1 O7 85.58(8) . . ?
O2 Mn1 O10 99.06(8) . . ?
O2 Mn1 O12 91.94(8) . . ?
O2 Mn1 O13 175.74(9) . . ?
O10 Mn1 O7 89.36(9) . . ?
O10 Mn1 O12 91.37(8) . . ?
O10 Mn1 O13 81.55(9) . . ?
O13 Mn1 O7 90.22(9) . . ?
O13 Mn1 O12 92.26(8) . . ?
O1 Mn1 O7 97.77(9) . . ?
O1 Mn1 O2 89.59(8) . . ?
O1 Mn1 O10 169.21(9) . . ?
O1 Mn1 O12 81.84(8) . . ?
O1 Mn1 O13 90.30(9) . . ?
O9 Mn4 O17 156.74(9) . . ?
O14 Mn4 O9 89.02(9) . . ?
O14 Mn4 O16 173.41(9) . . ?
O14 Mn4 O17 93.96(9) . . ?
O14 Mn4 O18 86.68(10) . . ?
O1 Mn4 O9 97.60(9) . . ?
O1 Mn4 O14 94.59(9) . . ?
O1 Mn4 O16 91.68(9) . . ?
O1 Mn4 O17 105.13(9) . . ?
O1 Mn4 O18 165.30(10) . . ?
O16 Mn4 O9 92.16(9) . . ?
O16 Mn4 O17 82.43(9) . . ?
O16 Mn4 O18 86.74(10) . . ?
O18 Mn4 O9 97.07(10) . . ?
O18 Mn4 O17 60.17(9) . . ?
Mn2 K1 Mn2 44.679(14) . 3_666 ?
Mn2 K1 Mn1 55.210(14) . . ?
Mn1 K1 Mn2 51.863(13) . 3_666 ?
Mn4 K1 Mn2 97.894(19) . . ?
Mn4 K1 Mn2 106.57(2) . 3_666 ?
Mn4 K1 Mn1 55.241(15) . . ?
O7 K1 Mn2 82.87(4) . . ?
O7 K1 Mn2 54.66(4) . 3_666 ?
O7 K1 Mn1 34.89(4) . . ?
O7 K1 Mn4 61.92(4) . . ?
O2 K1 Mn2 27.46(4) . 3_666 ?
O2 K1 Mn2 31.30(4) . . ?
O2 K1 Mn1 30.38(4) . . ?
O2 K1 Mn4 84.53(4) . . ?
O2 K1 O7 51.73(5) . . ?
O2 K1 O11 62.61(5) . 3_666 ?
O2 K1 O1 54.76(5) . . ?
O2 K1 O16 106.69(6) . . ?
O2 K1 N1 166.26(9) . . ?
O19 K1 Mn2 67.77(5) . 3_666 ?
O19 K1 Mn2 38.73(4) . . ?
O19 K1 Mn1 93.92(5) . . ?
O19 K1 Mn4 125.94(5) . . ?
O19 K1 O7 118.87(6) . . ?
O19 K1 O2 67.96(6) . . ?
O19 K1 O11 67.22(6) . 3_666 ?
O19 K1 O1 98.18(6) . . ?
O19 K1 O16 111.18(7) . . ?
O19 K1 O17 168.44(7) . . ?
O19 K1 N1 100.03(9) . . ?
O11 K1 Mn2 68.01(4) 3_666 . ?
O11 K1 Mn2 35.65(4) 3_666 3_666 ?
O11 K1 Mn1 86.49(4) 3_666 . ?
O11 K1 Mn4 137.84(4) 3_666 . ?
O11 K1 O7 76.66(5) 3_666 . ?
O11 K1 O1 116.14(6) 3_666 . ?
O11 K1 O16 169.22(6) 3_666 . ?
O1 K1 Mn2 80.60(4) . 3_666 ?
O1 K1 Mn2 65.61(4) . . ?
O1 K1 Mn1 30.57(4) . . ?
O1 K1 Mn4 32.50(4) . . ?
O1 K1 O7 56.52(5) . . ?
O1 K1 O16 53.11(5) . . ?
O16 K1 Mn2 103.78(4) . . ?
O16 K1 Mn2 133.57(4) . 3_666 ?
O16 K1 Mn1 82.96(4) . . ?
O16 K1 Mn4 33.83(4) . . ?
O16 K1 O7 95.75(6) . . ?
O17 K1 Mn2 135.04(5) . . ?
O17 K1 Mn2 115.18(6) . 3_666 ?
O17 K1 Mn1 80.63(5) . . ?
O17 K1 Mn4 42.82(5) . . ?
O17 K1 O7 61.18(6) . . ?
O17 K1 O2 109.11(7) . . ?
O17 K1 O11 122.17(7) . 3_666 ?
O17 K1 O1 71.96(6) . . ?
O17 K1 O16 58.23(7) . . ?
O17 K1 N1 83.98(9) . . ?
N1 K1 Mn2 142.85(8) . 3_666 ?
N1 K1 Mn2 138.31(8) . . ?
N1 K1 Mn1 163.32(8) . . ?
N1 K1 Mn4 108.56(8) . . ?
N1 K1 O7 137.96(9) . . ?
N1 K1 O11 107.27(9) . 3_666 ?
N1 K1 O1 136.54(9) . . ?
N1 K1 O16 83.50(9) . . ?
C1 O9 Mn4 128.4(2) . . ?
C1 O8 Mn3 128.7(2) . . ?
C6 O5 Mn3 127.0(2) . . ?
Mn3 O3 H3 103(3) . . ?
Mn3 O3 Mn2 131.53(11) . . ?
Mn2 O3 H3 118(3) . . ?
C11 O6 Mn2 130.50(19) . 3_666 ?
Mn1 O7 K1 80.30(6) . . ?
C11 O7 Mn1 126.0(2) . . ?
C11 O7 K1 99.90(18) . . ?
Mn2 O2 Mn2 97.94(9) 3_666 . ?
Mn2 O2 Mn1 125.92(10) . . ?
Mn2 O2 Mn1 121.71(10) 3_666 . ?
Mn2 O2 K1 98.24(7) . . ?
Mn2 O2 K1 108.72(8) 3_666 . ?
Mn1 O2 K1 101.34(8) . . ?
Mn2 O19 K1 94.06(7) . . ?
C16 O19 Mn2 117.05(19) 3_666 . ?
C16 O19 K1 144.17(19) 3_666 . ?
C16 O10 Mn1 136.23(19) . . ?
Mn2 O11 K1 93.49(7) . 3_666 ?
C21 O11 Mn2 119.05(18) . . ?
C21 O11 K1 135.39(18) . 3_666 ?
Mn1 O12 Mn3 88.74(7) . . ?
C21 O12 Mn3 129.25(18) . . ?
C21 O12 Mn1 120.83(17) . . ?
C26 O13 Mn1 126.2(2) . . ?
C26 O14 Mn4 130.4(2) . . ?
Mn3 O1 K1 115.37(8) . . ?
Mn1 O1 Mn3 108.24(10) . . ?
Mn1 O1 K1 95.78(7) . . ?
Mn4 O1 Mn3 119.65(10) . . ?
Mn4 O1 Mn1 124.86(11) . . ?
Mn4 O1 K1 87.57(7) . . ?
C36 O15 Mn3 130.6(2) . . ?
Mn4 O16 K1 83.33(8) . . ?
C36 O16 Mn4 124.2(2) . . ?
C36 O16 K1 116.60(19) . . ?
Mn4 O17 K1 85.68(7) . . ?
C31 O17 Mn4 81.3(2) . . ?
C31 O17 K1 148.2(2) . . ?
C31 O18 Mn4 98.5(2) . . ?
C41 N1 K1 159.9(4) . . ?
O9 C1 O8 124.8(3) . . ?
O9 C1 C2 119.2(3) . . ?
O8 C1 C2 116.0(3) . . ?
C1 C2 C3A 102.1(5) . . ?
C1 C2 C4 106.2(4) . . ?
C3 C2 C1 109.6(4) . . ?
C3 C2 C4 110.1(7) . . ?
C3 C2 C5 113.2(8) . . ?
C4A C2 C1 112.8(4) . . ?
C4A C2 C3A 106.7(7) . . ?
C5 C2 C1 109.9(6) . . ?
C5 C2 C4 107.5(6) . . ?
C5A C2 C1 113.1(6) . . ?
C5A C2 C3A 107.2(8) . . ?
C5A C2 C4A 113.9(7) . . ?
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 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 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 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
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 . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
O5 C6 C7 114.7(3) . . ?
O4 C6 O5 124.6(3) . . ?
O4 C6 C7 120.6(3) . . ?
C8 C7 C6 110.5(3) . . ?
C8 C7 C10 108.9(4) . . ?
C9 C7 C6 107.4(3) . . ?
C9 C7 C8 111.0(5) . . ?
C9 C7 C10 109.2(4) . . ?
C10 C7 C6 109.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 C12 116.2(3) . . ?
O7 C11 O6 125.3(3) . . ?
O7 C11 C12 118.4(3) . . ?
C11 C12 C14 105.2(3) . . ?
C13 C12 C11 110.1(3) . . ?
C13 C12 C14 111.7(4) . . ?
C15 C12 C11 110.0(3) . . ?
C15 C12 C13 110.2(3) . . ?
C15 C12 C14 109.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O19 C16 O10 124.7(3) 3_666 . ?
O19 C16 C17 120.1(3) 3_666 . ?
O10 C16 C17 115.2(3) . . ?
C18 C17 C16 110.6(3) . . ?
C18 C17 C20 110.1(4) . . ?
C19 C17 C16 110.7(3) . . ?
C19 C17 C18 110.7(3) . . ?
C19 C17 C20 109.5(3) . . ?
C20 C17 C16 105.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11 C21 O12 123.7(3) . . ?
O11 C21 C22 120.3(3) . . ?
O12 C21 C22 115.9(2) . . ?
C21 C22 C23 109.9(3) . . ?
C24 C22 C21 110.1(3) . . ?
C24 C22 C23 110.3(3) . . ?
C25 C22 C21 106.3(3) . . ?
C25 C22 C23 109.5(3) . . ?
C25 C22 C24 110.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O13 C26 O14 125.4(3) . . ?
O13 C26 C27 117.1(3) . . ?
O14 C26 C27 117.5(3) . . ?
C26 C27 C28A 105.3(8) . . ?
C26 C27 C29 108.8(3) . . ?
C26 C27 C30 110.0(3) . . ?
C26 C27 C30A 109.2(10) . . ?
C28 C27 C26 106.8(3) . . ?
C28 C27 C29 109.6(5) . . ?
C28 C27 C30 111.7(4) . . ?
C29A C27 C26 109.9(10) . . ?
C29A C27 C28A 109.3(15) . . ?
C29A C27 C30A 117.6(16) . . ?
C30 C27 C29 109.8(5) . . ?
C30A C27 C28A 104.7(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O17 C31 Mn4 69.06(18) . . ?
O17 C31 O18 120.0(3) . . ?
O17 C31 C32 121.7(3) . . ?
O18 C31 Mn4 50.98(16) . . ?
O18 C31 C32 118.2(3) . . ?
C32 C31 Mn4 169.0(3) . . ?
C31 C32 C34 108.9(6) . . ?
C31 C32 C35A 102.0(7) . . ?
C33 C32 C31 111.1(8) . . ?
C33 C32 C34 107.3(9) . . ?
C33A C32 C31 109.8(10) . . ?
C33A C32 C34A 111.0(11) . . ?
C33A C32 C35A 114.8(11) . . ?
C34A C32 C31 109.5(8) . . ?
C34A C32 C35A 109.3(10) . . ?
C35 C32 C31 110.6(7) . . ?
C35 C32 C33 112.9(9) . . ?
C35 C32 C34 105.8(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34A H34D 109.5 . . ?
C32 C34A H34E 109.5 . . ?
C32 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C35A H35D 109.5 . . ?
C32 C35A H35E 109.5 . . ?
C32 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O15 C36 O16 124.7(3) . . ?
O15 C36 C37 118.7(3) . . ?
O16 C36 C37 116.5(3) . . ?
C36 C37 C38 104.1(3) . . ?
C39 C37 C36 110.3(3) . . ?
C39 C37 C38 107.1(4) . . ?
C40 C37 C36 112.4(3) . . ?
C40 C37 C38 110.4(4) . . ?
C40 C37 C39 112.1(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 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C42 178.0(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1 C43 Cl3 111.2 . . ?
Cl1 C43 H43 107.7 . . ?
Cl2 C43 Cl1 111.2 . . ?
Cl2 C43 Cl3 111.2 . . ?
Cl2 C43 H43 107.7 . . ?
Cl3 C43 H43 107.7 . . ?
Cl1A C43A Cl3A 111.2 . . ?
Cl1A C43A H43A 107.7 . . ?
Cl2A C43A Cl1A 111.2 . . ?
Cl2A C43A Cl3A 111.2 . . ?
Cl2A C43A H43A 107.7 . . ?
Cl3A C43A H43A 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
