data_(KC)2MnBr4
_audit_creation_date               2019-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/4'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.25(C160 H192 Br16 K8 Mn4 O48)'
_chemical_formula_sum              'C40 H48 Br4 K2 Mn O12'
_chemical_formula_weight           1173.56
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H O Mn Br K'
_chemical_oxdiff_usercomment       ' '
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br' 'Br' -0.6763 1.2805
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K' 'K' 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn' 'Mn' -0.5299 2.8052
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 '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             9
_space_group_name_H-M_alt          'C 1 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'

_cell_length_a                     9.5199(2)
_cell_length_b                     35.8640(7)
_cell_length_c                     27.0516(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90.650(2)
_cell_angle_gamma                  90
_cell_volume                       9235.4(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      18464
_cell_measurement_temperature      170.00(10)
_cell_measurement_theta_max        73.6810
_cell_measurement_theta_min        2.9710
_shelx_estimated_absorpt_T_max     0.484
_shelx_estimated_absorpt_T_min     0.311
_exptl_absorpt_coefficient_mu      8.478
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.67790
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              green
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.688
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               4696
_exptl_crystal_size_max            0.18
_exptl_crystal_size_mid            0.13
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0578
_diffrn_reflns_av_unetI/netI       0.0512
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         39
_diffrn_reflns_limit_k_min         -42
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -31
_diffrn_reflns_number              47205
_diffrn_reflns_point_group_measured_fraction_full  0.765
_diffrn_reflns_point_group_measured_fraction_max  0.765
_diffrn_reflns_theta_full          64.994
_diffrn_reflns_theta_max           64.994
_diffrn_reflns_theta_min           2.464
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        170.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     45.00  72.00   0.50    2.50    --    0.00  57.00 -30.00   54
  2  ω    -28.00  -3.00   0.50    2.50    --    0.00  77.00 -30.00   50
  3  ω    -18.00  89.00   0.50    2.50    --    0.00  57.00 150.00  214
  4  ω    -62.00 -36.00   0.50    2.50    --    0.00 -82.00 -60.00   52
  5  ω     -3.00  22.00   0.50    2.50    --    0.00  57.00 -30.00   50
  6  ω      1.00  70.00   0.50    2.50    --    0.00  77.00 -30.00  138
  7  ω     -6.00  23.00   0.50    2.50    --    0.00 -82.00 -60.00   58
  8  ω    -88.00  29.00   0.50    2.50    --    0.00 -77.00 120.00  234
  9  ω      8.00 120.00   0.50   15.00    --   95.20 -61.00  60.00  224
 10  ω     73.00 109.00   0.50   15.00    --   95.20 -82.00 -60.00   72
 11  ω      6.00 128.00   0.50   15.00    --   95.20 -82.00  60.00  244
 12  ω      7.00 128.00   0.50   15.00    --   95.20 -82.00-150.00  242
 13  ω      6.00 116.00   0.50   15.00    --   95.20 -61.00-150.00  220
 14  ω     67.00  92.00   0.50   15.00    --   95.20 -30.00 150.00   50
 15  ω    104.00 184.00   0.50   15.00    --   95.20  30.00 -90.00  160
 16  ω     47.00  92.00   0.50   15.00    --   95.20 -45.00  90.00   90
 17  ω     29.00  55.00   0.50   15.00    --   95.20 -30.00 150.00   52
 18  ω     78.00 103.00   0.50   15.00    --   95.20 -82.00   0.00   50
 19  ω     51.00  76.00   0.50   15.00    --   95.20 -82.00   0.00   50
 20  ω     96.00 123.00   0.50   15.00    --   95.20 -82.00-180.00   54
 21  ω     88.00 122.00   0.50   15.00    --   95.20 -82.00 -90.00   68
 22  ω     80.00 179.00   0.50   15.00    --   95.20  30.00 -60.00  198
 23  ω     68.00 154.00   0.50   15.00    --   95.20  15.00  30.00  172
 24  ω     33.00 115.00   0.50   15.00    --   95.20 -30.00 -90.00  164
 25  ω     79.00 104.00   0.50   15.00    --   95.20 -82.00  30.00   50
 26  ω     91.00 116.00   0.50   15.00    --   95.20 -82.00 101.35   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0725981000
_diffrn_orient_matrix_UB_12        0.0162328000
_diffrn_orient_matrix_UB_13        0.0464084000
_diffrn_orient_matrix_UB_21        0.0278295000
_diffrn_orient_matrix_UB_22        -0.0397700000
_diffrn_orient_matrix_UB_23        0.0192938000
_diffrn_orient_matrix_UB_31        0.1419269000
_diffrn_orient_matrix_UB_32        -0.0005191000
_diffrn_orient_matrix_UB_33        -0.0267880000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.533
_reflns_Friedel_fraction_full      0.533
_reflns_Friedel_fraction_max       0.533
_reflns_number_gt                  10358
_reflns_number_total               12012
_reflns_odcompleteness_completeness  99.67
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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         'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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           1.369
_refine_diff_density_min           -0.809
_refine_diff_density_rms           0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 2898 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.033(8)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.077
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1063
_refine_ls_number_reflns           12012
_refine_ls_number_restraints       8
_refine_ls_R_factor_all            0.0715
_refine_ls_R_factor_gt             0.0626
_refine_ls_restrained_S_all        1.077
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0926P)²+99.5644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1756
_refine_ls_wR_factor_ref           0.1800
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C13 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C30(H30A,H30B), C7(H7A,H7B), C47(H47A,H47B), C60(H60A,H60B),
 C17(H17A,H17B), C49(H49A,H49B), C57(H57A,H57B), C10(H10A,H10B), C58(H58A,H58B),
  C68(H68A,H68B), C19(H19A,H19B), C70(H70A,H70B), C48(H48A,H48B), C20(H20A,
 H20B), C29(H29A,H29B), C67(H67A,H67B), C9(H9A,H9B), C77(H77A,H77B), C37(H37A,
 H37B), C40(H40A,H40B), C80(H80A,H80B), C78(H78A,H78B), C50(H50A,H50B),
 C27(H27A,H27B), C59(H59A,H59B), C8(H8A,H8B), C28(H28A,H28B), C39(H39A,H39B),
 C69(H69A,H69B), C38(H38A,H38B), C79(H79A,H79B)
3.b Aromatic/amide H refined with riding coordinates:
 C65(H65), C2(H2), C5(H5), C44(H44), C24(H24), C15(H15), C4(H4), C12(H12),
 C45(H45), C43(H43), C64(H64), C33(H33), C54(H54), C52(H52), C25(H25), C72(H72),
  C55(H55), C3(H3), C42(H42), C14(H14), C73(H73), C34(H34), C62(H62), C53(H53),
 C74(H74), C32(H32), C13(H13), C75(H75), C63(H63), C35(H35), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens     geom
_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
 Br5 Br 0.87972(18) 0.39974(5) 0.74189(6) 0.0456(4) Uani 1 1 d . . . . .
 Br1 Br 1.13116(19) 0.15093(5) 0.76887(6) 0.0476(4) Uani 1 1 d . . . . .
 Br7 Br 0.7388(2) 0.36199(5) 0.87490(8) 0.0538(5) Uani 1 1 d . . . . .
 Br4 Br 0.9687(2) 0.11154(6) 0.64157(8) 0.0561(5) Uani 1 1 d . . . . .
 Br6 Br 1.0597(2) 0.44318(5) 0.86404(8) 0.0538(5) Uani 1 1 d . . . . .
 Br8 Br 1.1234(2) 0.33255(5) 0.82772(9) 0.0587(5) Uani 1 1 d . . . . .
 Br2 Br 1.2909(2) 0.19369(6) 0.64457(8) 0.0592(5) Uani 1 1 d . . . . .
 Br3 Br 1.3707(2) 0.08459(5) 0.67501(9) 0.0598(6) Uani 1 1 d . . . . .
 Mn2 Mn 0.9487(3) 0.38415(7) 0.83025(9) 0.0374(6) Uani 1 1 d . . . . .
 Mn1 Mn 1.1894(3) 0.13458(7) 0.68042(10) 0.0409(6) Uani 1 1 d . . . . .
 K1 K 0.8638(4) 0.15464(9) 0.84180(13) 0.0409(8) Uani 1 1 d . . . . .
 K3 K 0.6144(4) 0.40460(9) 0.66704(14) 0.0423(8) Uani 1 1 d . . . . .
 K4 K 0.8433(4) 0.49927(11) 0.91848(14) 0.0475(9) Uani 1 1 d . . . . .
 K2 K 1.0584(4) 0.24305(11) 0.58684(13) 0.0482(9) Uani 1 1 d . . . . .
 O6 O 1.0060(11) 0.2074(3) 0.8994(4) 0.038(2) Uani 1 1 d . . . . .
 O3 O 0.7204(13) 0.1019(3) 0.7901(4) 0.043(3) Uani 1 1 d . . . . .
 O14 O 0.8185(12) 0.3818(3) 0.6018(4) 0.044(3) Uani 1 1 d . . . . .
 O4 O 0.6606(10) 0.1796(3) 0.7778(4) 0.042(3) Uani 1 1 d . . . . .
 O18 O 0.4699(13) 0.3519(3) 0.7183(4) 0.047(3) Uani 1 1 d . . . . .
 O23 O 1.0597(13) 0.5484(3) 0.9437(4) 0.049(3) Uani 1 1 d . . . . .
 O15 O 0.7655(11) 0.4574(3) 0.6147(4) 0.041(3) Uani 1 1 d . . . . .
 O13 O 0.6578(13) 0.3323(3) 0.6432(4) 0.047(3) Uani 1 1 d . . . . .
 O20 O 0.6309(12) 0.4544(3) 0.8955(5) 0.047(3) Uani 1 1 d . . . . .
 O2 O 0.9165(13) 0.0815(3) 0.8633(4) 0.046(3) Uani 1 1 d . . . . .
 O21 O 0.6959(13) 0.5115(3) 0.8307(4) 0.045(3) Uani 1 1 d . . . . .
 O19 O 0.7555(13) 0.4453(3) 0.9791(4) 0.046(3) Uani 1 1 d . . . . .
 O10 O 1.2727(13) 0.2925(3) 0.5647(4) 0.049(3) Uani 1 1 d . . . . .
 O16 O 0.5373(12) 0.4770(3) 0.6736(5) 0.050(3) Uani 1 1 d . . . . .
 O1 O 1.0569(12) 0.1310(3) 0.9119(4) 0.040(3) Uani 1 1 d . . . . .
 O11 O 1.1237(14) 0.3049(3) 0.6414(4) 0.050(3) Uani 1 1 d . . . . .
 O22 O 0.9012(14) 0.5621(3) 0.8669(5) 0.054(3) Uani 1 1 d . . . . .
 O17 O 0.4149(11) 0.4302(3) 0.7325(5) 0.048(3) Uani 1 1 d . . . . .
 O8 O 0.9471(13) 0.1961(3) 0.5178(5) 0.051(3) Uani 1 1 d . . . . .
 O12 O 0.9090(13) 0.2544(3) 0.6722(4) 0.051(3) Uani 1 1 d . . . . .
 O5 O 0.7868(11) 0.2289(3) 0.8339(4) 0.043(3) Uani 1 1 d . . . . .
 O24 O 0.9888(13) 0.4882(3) 1.0080(5) 0.056(3) Uani 1 1 d . . . . .
 O7 O 0.8291(14) 0.1994(3) 0.6029(5) 0.057(3) Uani 1 1 d . . . . .
 C65 C 0.4142(19) 0.4274(4) 0.9246(7) 0.044(4) Uani 1 1 d . . . . .
 H65 H 0.372672 0.428499 0.893301 0.053 Uiso 1 1 calc R . . . .
 O9 O 1.1984(13) 0.2357(3) 0.4967(4) 0.045(3) Uani 1 1 d . . . . .
 C46 C 0.8117(17) 0.3466(4) 0.5783(5) 0.035(3) Uani 1 1 d . . . . .
 C2 C 1.1108(19) 0.0880(4) 0.9797(6) 0.043(4) Uani 1 1 d . . . . .
 H2 H 1.161556 0.105936 0.997190 0.051 Uiso 1 1 calc R . . . .
 C66 C 0.5495(17) 0.4382(4) 0.9297(6) 0.038(4) Uani 1 1 d . . . . .
 C51 C 0.3995(17) 0.4846(5) 0.6844(7) 0.045(4) Uani 1 1 d . . . . .
 C18 C 1.0056(18) 0.2418(4) 0.8706(7) 0.043(4) Uani 1 1 d . . . . .
 H18A H 1.046142 0.237271 0.838409 0.052 Uiso 1 1 calc R . . . .
 H18B H 1.061306 0.260654 0.887379 0.052 Uiso 1 1 calc R . . . .
 C11 C 0.5789(16) 0.2097(4) 0.7917(6) 0.039(4) Uani 1 1 d . . . . .
 C1 C 1.0503(17) 0.0968(4) 0.9339(5) 0.036(3) Uani 1 1 d . . . . .
 C5 C 0.9589(19) 0.0347(4) 0.9288(6) 0.041(4) Uani 1 1 d . . . . .
 H5 H 0.906705 0.016572 0.912199 0.049 Uiso 1 1 calc R . . . .
 C16 C 0.6480(16) 0.2356(4) 0.8234(6) 0.038(4) Uani 1 1 d . . . . .
 C30 C 1.354(2) 0.2835(5) 0.5218(7) 0.050(4) Uani 1 1 d . . . . .
 H30A H 1.451673 0.289844 0.527610 0.060 Uiso 1 1 calc R . . . .
 H30B H 1.319961 0.297691 0.493564 0.060 Uiso 1 1 calc R . . . .
 C61 C 0.6155(19) 0.4347(4) 0.9754(7) 0.047(4) Uani 1 1 d . . . . .
 C44 C 0.863(2) 0.3014(5) 0.5163(6) 0.049(4) Uani 1 1 d . . . . .
 H44 H 0.914429 0.294511 0.488752 0.058 Uiso 1 1 calc R . . . .
 C56 C 0.3343(17) 0.4594(5) 0.7170(6) 0.046(4) Uani 1 1 d . . . . .
 C36 C 1.1891(19) 0.3351(5) 0.6235(7) 0.048(4) Uani 1 1 d . . . . .
 C7 C 0.843(2) 0.0533(5) 0.8346(7) 0.053(5) Uani 1 1 d . . . . .
 H7A H 0.754192 0.046826 0.849950 0.063 Uiso 1 1 calc R . . . .
 H7B H 0.899071 0.030931 0.831570 0.063 Uiso 1 1 calc R . . . .
 C47 C 0.9042(17) 0.4088(4) 0.5780(6) 0.040(4) Uani 1 1 d . . . . .
 H47A H 0.865755 0.414825 0.545614 0.048 Uiso 1 1 calc R . . . .
 H47B H 0.998746 0.399302 0.574016 0.048 Uiso 1 1 calc R . . . .
 C24 C 0.599(3) 0.1619(5) 0.4801(9) 0.063(6) Uani 1 1 d . . . . .
 H24 H 0.546043 0.155087 0.452439 0.076 Uiso 1 1 calc R . . . .
 C15 C 0.5731(19) 0.2646(5) 0.8410(6) 0.046(4) Uani 1 1 d . . . . .
 H15 H 0.618184 0.281705 0.861597 0.055 Uiso 1 1 calc R . . . .
 C4 C 1.018(2) 0.0262(4) 0.9734(7) 0.049(4) Uani 1 1 d . . . . .
 H4 H 1.006536 0.002458 0.986577 0.059 Uiso 1 1 calc R . . . .
 C31 C 1.270(2) 0.3282(5) 0.5820(7) 0.049(4) Uani 1 1 d . . . . .
 C12 C 0.4389(18) 0.2155(5) 0.7803(7) 0.046(4) Uani 1 1 d . . . . .
 H12 H 0.393836 0.199028 0.758833 0.055 Uiso 1 1 calc R . . . .
 C60 C 0.583(2) 0.3056(5) 0.6708(7) 0.052(4) Uani 1 1 d . . . . .
 H60A H 0.635482 0.282452 0.672669 0.062 Uiso 1 1 calc R . . . .
 H60B H 0.492716 0.300583 0.655229 0.062 Uiso 1 1 calc R . . . .
 C17 C 0.8588(19) 0.2547(4) 0.8648(7) 0.045(4) Uani 1 1 d . . . . .
 H17A H 0.814132 0.255952 0.896811 0.054 Uiso 1 1 calc R . . . .
 H17B H 0.856719 0.279311 0.850065 0.054 Uiso 1 1 calc R . . . .
 C49 C 0.7589(18) 0.4892(4) 0.6432(7) 0.041(4) Uani 1 1 d . . . . .
 H49A H 0.817421 0.508419 0.628871 0.050 Uiso 1 1 calc R . . . .
 H49B H 0.794298 0.483916 0.676221 0.050 Uiso 1 1 calc R . . . .
 C57 C 0.3491(18) 0.4008(5) 0.7603(8) 0.053(5) Uani 1 1 d . . . . .
 H57A H 0.265579 0.392095 0.742975 0.063 Uiso 1 1 calc R . . . .
 H57B H 0.321579 0.410039 0.792466 0.063 Uiso 1 1 calc R . . . .
 C6 C 0.9740(18) 0.0695(5) 0.9073(6) 0.041(4) Uani 1 1 d . . . . .
 C10 C 0.5920(17) 0.1509(4) 0.7503(7) 0.042(4) Uani 1 1 d . . . . .
 H10A H 0.559559 0.160563 0.718654 0.051 Uiso 1 1 calc R . . . .
 H10B H 0.511292 0.141778 0.768191 0.051 Uiso 1 1 calc R . . . .
 C45 C 0.883(2) 0.3367(5) 0.5378(6) 0.047(4) Uani 1 1 d . . . . .
 H45 H 0.945886 0.353342 0.523813 0.057 Uiso 1 1 calc R . . . .
 C58 C 0.4495(19) 0.3702(5) 0.7662(6) 0.044(4) Uani 1 1 d . . . . .
 H58A H 0.414416 0.352298 0.789883 0.053 Uiso 1 1 calc R . . . .
 H58B H 0.538522 0.379785 0.778493 0.053 Uiso 1 1 calc R . . . .
 C68 C 0.675(2) 0.4747(5) 0.8123(6) 0.050(5) Uani 1 1 d . . . . .
 H68A H 0.763949 0.461542 0.811088 0.060 Uiso 1 1 calc R . . . .
 H68B H 0.635092 0.475552 0.779176 0.060 Uiso 1 1 calc R . . . .
 C43 C 0.772(2) 0.2781(5) 0.5353(7) 0.056(5) Uani 1 1 d . . . . .
 H43 H 0.756005 0.255389 0.519680 0.068 Uiso 1 1 calc R . . . .
 C19 C 1.1457(17) 0.1931(4) 0.9040(6) 0.041(4) Uani 1 1 d . . . . .
 H19A H 1.207175 0.211751 0.918576 0.049 Uiso 1 1 calc R . . . .
 H19B H 1.181389 0.186623 0.871667 0.049 Uiso 1 1 calc R . . . .
 C64 C 0.337(2) 0.4152(5) 0.9621(9) 0.064(6) Uani 1 1 d . . . . .
 H64 H 0.242123 0.410085 0.957439 0.076 Uiso 1 1 calc R . . . .
 C71 C 0.9634(19) 0.5922(5) 0.8873(7) 0.048(4) Uani 1 1 d . . . . .
 C33 C 1.337(2) 0.3928(6) 0.5802(7) 0.060(5) Uani 1 1 d . . . . .
 H33 H 1.389299 0.411939 0.566220 0.072 Uiso 1 1 calc R . . . .
 C70 C 0.820(3) 0.5674(5) 0.8219(7) 0.061(5) Uani 1 1 d . . . . .
 H70A H 0.870489 0.583334 0.799376 0.074 Uiso 1 1 calc R . . . .
 H70B H 0.731170 0.579344 0.829536 0.074 Uiso 1 1 calc R . . . .
 C76 C 1.0526(19) 0.5842(5) 0.9283(6) 0.044(4) Uani 1 1 d . . . . .
 C54 C 0.1219(19) 0.4939(6) 0.7087(7) 0.053(5) Uani 1 1 d . . . . .
 H54 H 0.027427 0.496719 0.716218 0.064 Uiso 1 1 calc R . . . .
 C52 C 0.3230(19) 0.5146(5) 0.6645(8) 0.053(5) Uani 1 1 d . . . . .
 H52 H 0.367643 0.531443 0.643814 0.064 Uiso 1 1 calc R . . . .
 C48 C 0.9058(17) 0.4433(5) 0.6108(6) 0.042(4) Uani 1 1 d . . . . .
 H48A H 0.942288 0.436939 0.643350 0.050 Uiso 1 1 calc R . . . .
 H48B H 0.966175 0.462177 0.596666 0.050 Uiso 1 1 calc R . . . .
 C41 C 0.7201(17) 0.3214(5) 0.6006(6) 0.039(4) Uani 1 1 d . . . . .
 C25 C 0.733(2) 0.1735(5) 0.4758(8) 0.063(6) Uani 1 1 d . . . . .
 H25 H 0.773119 0.174515 0.444711 0.076 Uiso 1 1 calc R . . . .
 C72 C 0.946(2) 0.6289(5) 0.8726(7) 0.052(4) Uani 1 1 d . . . . .
 H72 H 0.883814 0.633827 0.846570 0.062 Uiso 1 1 calc R . . . .
 C20 C 1.1418(18) 0.1590(4) 0.9364(6) 0.041(4) Uani 1 1 d . . . . .
 H20A H 1.236261 0.149642 0.941951 0.049 Uiso 1 1 calc R . . . .
 H20B H 1.101747 0.165211 0.968171 0.049 Uiso 1 1 calc R . . . .
 C55 C 0.1958(19) 0.4665(6) 0.7291(8) 0.060(5) Uani 1 1 d . . . . .
 H55 H 0.152964 0.451436 0.752539 0.072 Uiso 1 1 calc R . . . .
 C29 C 1.340(2) 0.2422(5) 0.5115(7) 0.049(4) Uani 1 1 d . . . . .
 H29A H 1.403456 0.234805 0.485541 0.058 Uiso 1 1 calc R . . . .
 H29B H 1.362461 0.227940 0.541043 0.058 Uiso 1 1 calc R . . . .
 C3 C 1.095(2) 0.0524(5) 0.9993(6) 0.048(4) Uani 1 1 d . . . . .
 H3 H 1.136032 0.046287 1.029559 0.057 Uiso 1 1 calc R . . . .
 C67 C 0.5726(19) 0.4544(5) 0.8480(6) 0.047(4) Uani 1 1 d . . . . .
 H67A H 0.482658 0.467096 0.848088 0.057 Uiso 1 1 calc R . . . .
 H67B H 0.557516 0.428967 0.836999 0.057 Uiso 1 1 calc R . . . .
 C42 C 0.698(2) 0.2866(4) 0.5783(6) 0.048(4) Uani 1 1 d . . . . .
 H42 H 0.635415 0.269516 0.591744 0.057 Uiso 1 1 calc R . . . .
 C14 C 0.4314(19) 0.2700(5) 0.8298(8) 0.055(4) Uani 1 1 d . U . . .
 H14 H 0.381877 0.290227 0.842368 0.066 Uiso 1 1 calc R . . . .
 C73 C 1.015(3) 0.6590(6) 0.8947(9) 0.072(7) Uani 1 1 d . . . . .
 H73 H 1.001249 0.683375 0.884094 0.086 Uiso 1 1 calc R . . . .
 C9 C 0.694(2) 0.1200(5) 0.7424(6) 0.051(4) Uani 1 1 d . . . . .
 H9A H 0.655572 0.102128 0.718962 0.061 Uiso 1 1 calc R . . . .
 H9B H 0.780899 0.129767 0.729290 0.061 Uiso 1 1 calc R . . . .
 C26 C 0.812(2) 0.1841(5) 0.5181(8) 0.053(5) Uani 1 1 d . . . . .
 C34 C 1.255(2) 0.4010(6) 0.6199(8) 0.060(5) Uani 1 1 d . . . . .
 H34 H 1.248219 0.425250 0.631846 0.072 Uiso 1 1 calc R . . . .
 C77 C 1.135(2) 0.5415(6) 0.9882(7) 0.059(5) Uani 1 1 d . . . . .
 H77A H 1.091557 0.554486 1.015521 0.071 Uiso 1 1 calc R . . . .
 H77B H 1.231184 0.549959 0.985418 0.071 Uiso 1 1 calc R . . . .
 C37 C 1.044(2) 0.3093(5) 0.6864(6) 0.058(5) Uani 1 1 d . . . . .
 H37A H 0.961295 0.324290 0.679985 0.069 Uiso 1 1 calc R . . . .
 H37B H 1.101134 0.321752 0.711362 0.069 Uiso 1 1 calc R . . . .
 C62 C 0.543(2) 0.4198(5) 1.0151(7) 0.054(5) Uani 1 1 d . . . . .
 H62 H 0.588368 0.416429 1.045352 0.065 Uiso 1 1 calc R . . . .
 C53 C 0.187(2) 0.5194(5) 0.6748(8) 0.061(6) Uani 1 1 d . . . . .
 H53 H 0.136061 0.538785 0.660497 0.073 Uiso 1 1 calc R . . . .
 C40 C 0.773(2) 0.1995(5) 0.6505(7) 0.055(5) Uani 1 1 d . . . . .
 H40A H 0.751753 0.174238 0.660788 0.066 Uiso 1 1 calc R . . . .
 H40B H 0.686519 0.213897 0.650904 0.066 Uiso 1 1 calc R . . . .
 C74 C 1.109(2) 0.6503(5) 0.9341(8) 0.064(6) Uani 1 1 d . . . . .
 H74 H 1.160255 0.669210 0.949266 0.077 Uiso 1 1 calc R . . . .
 C80 C 0.825(2) 0.4401(7) 1.0261(7) 0.061(5) Uani 1 1 d . . . . .
 H80A H 0.814929 0.414463 1.037057 0.073 Uiso 1 1 calc R . . . .
 H80B H 0.784137 0.456329 1.050823 0.073 Uiso 1 1 calc R . . . .
 C78 C 1.1309(18) 0.4986(5) 0.9971(8) 0.053(5) Uani 1 1 d . . . . .
 H78A H 1.162279 0.485561 0.967791 0.064 Uiso 1 1 calc R . . . .
 H78B H 1.192678 0.492013 1.024440 0.064 Uiso 1 1 calc R . . . .
 C50 C 0.6153(19) 0.5023(5) 0.6458(8) 0.055(5) Uani 1 1 d . . . . .
 H50A H 0.612958 0.526696 0.661204 0.066 Uiso 1 1 calc R . . . .
 H50B H 0.575351 0.504373 0.612802 0.066 Uiso 1 1 calc R . . . .
 C27 C 1.029(2) 0.1897(5) 0.4731(8) 0.058(5) Uani 1 1 d . . . . .
 H27A H 1.000808 0.207154 0.447315 0.070 Uiso 1 1 calc R . . . .
 H27B H 1.014091 0.164558 0.460939 0.070 Uiso 1 1 calc R . . . .
 C59 C 0.562(2) 0.3214(5) 0.7223(7) 0.050(4) Uani 1 1 d . . . . .
 H59A H 0.523136 0.302555 0.743808 0.060 Uiso 1 1 calc R . . . .
 H59B H 0.651711 0.329454 0.736191 0.060 Uiso 1 1 calc R . . . .
 C8 C 0.817(2) 0.0710(5) 0.7847(6) 0.051(4) Uani 1 1 d . . . . .
 H8A H 0.905627 0.079955 0.771487 0.061 Uiso 1 1 calc R . . . .
 H8B H 0.778577 0.052786 0.761880 0.061 Uiso 1 1 calc R . . . .
 C28 C 1.178(2) 0.1955(5) 0.4873(9) 0.060(5) Uani 1 1 d . . . . .
 H28A H 1.200257 0.181281 0.516875 0.073 Uiso 1 1 calc R . . . .
 H28B H 1.238533 0.187229 0.460976 0.073 Uiso 1 1 calc R . . . .
 C32 C 1.346(2) 0.3586(5) 0.5603(7) 0.052(4) Uani 1 1 d . . . . .
 H32 H 1.401887 0.354628 0.532694 0.062 Uiso 1 1 calc R . . . .
 C13 C 0.366(2) 0.2435(6) 0.7987(9) 0.062(5) Uani 1 1 d . U . . .
 H13 H 0.271412 0.245789 0.790932 0.074 Uiso 1 1 calc R . . . .
 C21 C 0.746(2) 0.1849(5) 0.5656(8) 0.055(5) Uani 1 1 d . . . . .
 C75 C 1.125(2) 0.6126(5) 0.9508(7) 0.059(5) Uani 1 1 d . . . . .
 H75 H 1.186073 0.607363 0.977109 0.071 Uiso 1 1 calc R . . . .
 C63 C 0.401(2) 0.4100(6) 1.0095(9) 0.067(6) Uani 1 1 d . . . . .
 H63 H 0.350744 0.400476 1.035867 0.080 Uiso 1 1 calc R . . . .
 C39 C 0.879(2) 0.2166(6) 0.6850(9) 0.071(7) Uani 1 1 d . . . . .
 H39A H 0.844170 0.215618 0.718518 0.085 Uiso 1 1 calc R . . . .
 H39B H 0.965321 0.202127 0.683988 0.085 Uiso 1 1 calc R . . . .
 C69 C 0.793(2) 0.5309(5) 0.7984(7) 0.060(5) Uani 1 1 d . . . . .
 H69A H 0.751449 0.534258 0.765762 0.071 Uiso 1 1 calc R . . . .
 H69B H 0.879517 0.516993 0.795282 0.071 Uiso 1 1 calc R . . . .
 C35 C 1.181(2) 0.3719(6) 0.6420(7) 0.062(6) Uani 1 1 d . . . . .
 H35 H 1.124728 0.376783 0.669243 0.074 Uiso 1 1 calc R . . . .
 C38 C 1.002(2) 0.2710(7) 0.7044(8) 0.069(6) Uani 1 1 d . . . . .
 H38A H 1.085102 0.255540 0.707853 0.083 Uiso 1 1 calc R . . . .
 H38B H 0.959403 0.273238 0.736664 0.083 Uiso 1 1 calc R . . . .
 C22 C 0.613(2) 0.1739(6) 0.5698(10) 0.071(6) Uani 1 1 d . . . . .
 H22 H 0.568519 0.175198 0.600243 0.085 Uiso 1 1 calc R . . . .
 C79 C 0.975(2) 0.4493(6) 1.0190(9) 0.067(6) Uani 1 1 d . . . . .
 H79A H 1.028306 0.443410 1.048829 0.080 Uiso 1 1 calc R . . . .
 H79B H 1.012541 0.434635 0.992110 0.080 Uiso 1 1 calc R . . . .
 C23 C 0.540(2) 0.1605(6) 0.5286(11) 0.075(7) Uani 1 1 d . . . . .
 H23 H 0.451125 0.150256 0.532566 0.090 Uiso 1 1 calc R . . . .


_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
 Br5 Mn2 2.534(3) . ?
 Br5 K3 3.224(4) . ?
 Br1 Mn1 2.531(3) . ?
 Br1 K1 3.241(4) . ?
 Br7 Mn2 2.477(3) . ?
 Br4 Mn1 2.480(3) . ?
 Br6 Mn2 2.532(3) . ?
 Br6 K4 3.245(5) . ?
 Br8 Mn2 2.489(3) . ?
 Br2 Mn1 2.528(3) . ?
 Br2 K2 3.224(4) . ?
 Br3 Mn1 2.494(3) . ?
 K1 O6 2.793(11) . ?
 K1 O3 2.711(11) . ?
 K1 O4 2.731(11) . ?
 K1 O2 2.732(11) . ?
 K1 O1 2.760(11) . ?
 K1 O5 2.769(11) . ?
 K1 C74 3.50(2) 3_445 ?
 K3 O14 2.763(12) . ?
 K3 O18 2.725(12) . ?
 K3 O15 2.775(12) . ?
 K3 O13 2.705(11) . ?
 K3 O16 2.705(11) . ?
 K3 O17 2.768(12) . ?
 K3 C33 3.540(19) 1_455 ?
 K4 O23 2.791(13) . ?
 K4 O20 2.651(12) . ?
 K4 O21 2.780(12) . ?
 K4 O19 2.676(12) . ?
 K4 O22 2.712(13) . ?
 K4 O24 2.805(14) . ?
 K2 O10 2.775(13) . ?
 K2 O11 2.732(12) . ?
 K2 O8 2.719(13) . ?
 K2 O12 2.757(12) . ?
 K2 O7 2.724(14) . ?
 K2 O9 2.806(12) . ?
 O6 C18 1.457(19) . ?
 O6 C19 1.431(19) . ?
 O3 C9 1.46(2) . ?
 O3 C8 1.45(2) . ?
 O14 C46 1.414(17) . ?
 O14 C47 1.43(2) . ?
 O4 C11 1.38(2) . ?
 O4 C10 1.426(19) . ?
 O18 C58 1.466(19) . ?
 O18 C59 1.41(2) . ?
 O23 C76 1.35(2) . ?
 O23 C77 1.42(2) . ?
 O15 C49 1.378(18) . ?
 O15 C48 1.43(2) . ?
 O13 C60 1.41(2) . ?
 O13 C41 1.358(19) . ?
 O20 C66 1.34(2) . ?
 O20 C67 1.39(2) . ?
 O2 C7 1.453(19) . ?
 O2 C6 1.374(19) . ?
 O21 C68 1.423(19) . ?
 O21 C69 1.45(2) . ?
 O19 C61 1.39(2) . ?
 O19 C80 1.44(2) . ?
 O10 C30 1.44(2) . ?
 O10 C31 1.36(2) . ?
 O16 C51 1.37(2) . ?
 O16 C50 1.40(2) . ?
 O1 C1 1.364(17) . ?
 O1 C20 1.446(18) . ?
 O11 C36 1.34(2) . ?
 O11 C37 1.45(2) . ?
 O22 C71 1.35(2) . ?
 O22 C70 1.45(2) . ?
 O17 C56 1.36(2) . ?
 O17 C57 1.44(2) . ?
 O8 C26 1.35(2) . ?
 O8 C27 1.46(2) . ?
 O12 C39 1.43(2) . ?
 O12 C38 1.37(3) . ?
 O5 C16 1.370(18) . ?
 O5 C17 1.419(19) . ?
 O24 C78 1.44(2) . ?
 O24 C79 1.43(2) . ?
 O7 C40 1.40(2) . ?
 O7 C21 1.38(2) . ?
 C65 H65 0.9300 . ?
 C65 C66 1.35(2) . ?
 C65 C64 1.33(3) . ?
 O9 C29 1.42(2) . ?
 O9 C28 1.48(2) . ?
 C46 C45 1.34(2) . ?
 C46 C41 1.40(2) . ?
 C2 H2 0.9300 . ?
 C2 C1 1.40(2) . ?
 C2 C3 1.39(2) . ?
 C66 C61 1.39(3) . ?
 C51 C56 1.41(3) . ?
 C51 C52 1.40(2) . ?
 C18 H18A 0.9700 . ?
 C18 H18B 0.9700 . ?
 C18 C17 1.48(2) . ?
 C11 C16 1.42(2) . ?
 C11 C12 1.38(2) . ?
 C1 C6 1.41(2) . ?
 C5 H5 0.9300 . ?
 C5 C4 1.36(2) . ?
 C5 C6 1.38(2) . ?
 C16 C15 1.35(2) . ?
 C30 H30A 0.9700 . ?
 C30 H30B 0.9700 . ?
 C30 C29 1.51(2) . ?
 C61 C62 1.39(3) . ?
 C44 H44 0.9300 . ?
 C44 C45 1.40(2) . ?
 C44 C43 1.31(3) . ?
 C56 C55 1.39(2) . ?
 C36 C31 1.39(3) . ?
 C36 C35 1.41(3) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C7 C8 1.51(2) . ?
 C47 H47A 0.9700 . ?
 C47 H47B 0.9700 . ?
 C47 C48 1.52(2) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.34(3) . ?
 C24 C23 1.43(3) . ?
 C15 H15 0.9300 . ?
 C15 C14 1.39(3) . ?
 C4 H4 0.9300 . ?
 C4 C3 1.38(2) . ?
 C31 C32 1.44(3) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.32(3) . ?
 C60 H60A 0.9700 . ?
 C60 H60B 0.9700 . ?
 C60 C59 1.52(3) . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C49 H49A 0.9700 . ?
 C49 H49B 0.9700 . ?
 C49 C50 1.45(2) . ?
 C57 H57A 0.9700 . ?
 C57 H57B 0.9700 . ?
 C57 C58 1.46(3) . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C10 C9 1.49(3) . ?
 C45 H45 0.9300 . ?
 C58 H58A 0.9700 . ?
 C58 H58B 0.9700 . ?
 C68 H68A 0.9700 . ?
 C68 H68B 0.9700 . ?
 C68 C67 1.56(3) . ?
 C43 H43 0.9300 . ?
 C43 C42 1.40(3) . ?
 C19 H19A 0.9700 . ?
 C19 H19B 0.9700 . ?
 C19 C20 1.50(2) . ?
 C64 H64 0.9300 . ?
 C64 C63 1.43(3) . ?
 C71 C76 1.42(3) . ?
 C71 C72 1.38(3) . ?
 C33 K3 3.540(19) 1_655 ?
 C33 H33 0.9300 . ?
 C33 C34 1.37(3) . ?
 C33 C32 1.34(3) . ?
 C70 H70A 0.9700 . ?
 C70 H70B 0.9700 . ?
 C70 C69 1.47(3) . ?
 C76 C75 1.37(2) . ?
 C54 H54 0.9300 . ?
 C54 C55 1.33(3) . ?
 C54 C53 1.44(3) . ?
 C52 H52 0.9300 . ?
 C52 C53 1.34(3) . ?
 C48 H48A 0.9700 . ?
 C48 H48B 0.9700 . ?
 C41 C42 1.40(2) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.42(3) . ?
 C72 H72 0.9300 . ?
 C72 C73 1.40(3) . ?
 C20 H20A 0.9700 . ?
 C20 H20B 0.9700 . ?
 C55 H55 0.9300 . ?
 C29 H29A 0.9700 . ?
 C29 H29B 0.9700 . ?
 C3 H3 0.9300 . ?
 C67 H67A 0.9700 . ?
 C67 H67B 0.9700 . ?
 C42 H42 0.9300 . ?
 C14 H14 0.9300 . ?
 C14 C13 1.41(3) . ?
 C73 H73 0.9300 . ?
 C73 C74 1.42(3) . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C26 C21 1.44(3) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.40(3) . ?
 C77 H77A 0.9700 . ?
 C77 H77B 0.9700 . ?
 C77 C78 1.56(3) . ?
 C37 H37A 0.9700 . ?
 C37 H37B 0.9700 . ?
 C37 C38 1.51(3) . ?
 C62 H62 0.9300 . ?
 C62 C63 1.40(3) . ?
 C53 H53 0.9300 . ?
 C40 H40A 0.9700 . ?
 C40 H40B 0.9700 . ?
 C40 C39 1.50(3) . ?
 C74 K1 3.50(2) 3 ?
 C74 H74 0.9300 . ?
 C74 C75 1.43(3) . ?
 C80 H80A 0.9700 . ?
 C80 H80B 0.9700 . ?
 C80 C79 1.48(3) . ?
 C78 H78A 0.9700 . ?
 C78 H78B 0.9700 . ?
 C50 H50A 0.9700 . ?
 C50 H50B 0.9700 . ?
 C27 H27A 0.9700 . ?
 C27 H27B 0.9700 . ?
 C27 C28 1.48(3) . ?
 C59 H59A 0.9700 . ?
 C59 H59B 0.9700 . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C28 H28A 0.9700 . ?
 C28 H28B 0.9700 . ?
 C32 H32 0.9300 . ?
 C13 H13 0.9300 . ?
 C21 C22 1.34(3) . ?
 C75 H75 0.9300 . ?
 C63 H63 0.9300 . ?
 C39 H39A 0.9700 . ?
 C39 H39B 0.9700 . ?
 C69 H69A 0.9700 . ?
 C69 H69B 0.9700 . ?
 C35 H35 0.9300 . ?
 C38 H38A 0.9700 . ?
 C38 H38B 0.9700 . ?
 C22 H22 0.9300 . ?
 C22 C23 1.39(3) . ?
 C79 H79A 0.9700 . ?
 C79 H79B 0.9700 . ?
 C23 H23 0.9300 . ?

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
 Mn2 Br5 K3 142.86(11) . . ?
 Mn1 Br1 K1 140.08(11) . . ?
 Mn2 Br6 K4 114.68(11) . . ?
 Mn1 Br2 K2 112.53(12) . . ?
 Br7 Mn2 Br5 109.20(11) . . ?
 Br7 Mn2 Br6 115.33(12) . . ?
 Br7 Mn2 Br8 108.50(11) . . ?
 Br6 Mn2 Br5 104.99(11) . . ?
 Br8 Mn2 Br5 107.71(11) . . ?
 Br8 Mn2 Br6 110.82(12) . . ?
 Br4 Mn1 Br1 106.51(12) . . ?
 Br4 Mn1 Br2 116.25(12) . . ?
 Br4 Mn1 Br3 108.62(11) . . ?
 Br2 Mn1 Br1 104.90(11) . . ?
 Br3 Mn1 Br1 112.41(12) . . ?
 Br3 Mn1 Br2 108.21(13) . . ?
 Br1 K1 C74 170.7(4) . 3_445 ?
 O6 K1 Br1 89.3(2) . . ?
 O6 K1 C74 88.2(4) . 3_445 ?
 O3 K1 Br1 93.0(3) . . ?
 O3 K1 O6 177.1(4) . . ?
 O3 K1 O4 63.5(3) . . ?
 O3 K1 O2 62.0(3) . . ?
 O3 K1 O1 117.9(3) . . ?
 O3 K1 O5 120.0(3) . . ?
 O3 K1 C74 89.3(4) . 3_445 ?
 O4 K1 Br1 100.6(3) . . ?
 O4 K1 O6 117.8(3) . . ?
 O4 K1 O1 175.9(4) . . ?
 O4 K1 O5 56.7(3) . . ?
 O4 K1 C74 88.6(5) . 3_445 ?
 O2 K1 Br1 86.9(3) . . ?
 O2 K1 O6 116.4(3) . . ?
 O2 K1 O4 125.2(4) . . ?
 O2 K1 O1 55.9(3) . . ?
 O2 K1 O5 170.9(4) . . ?
 O2 K1 C74 86.1(5) . 3_445 ?
 O1 K1 Br1 83.3(3) . . ?
 O1 K1 O6 60.7(3) . . ?
 O1 K1 O5 121.5(3) . . ?
 O1 K1 C74 87.6(5) . 3_445 ?
 O5 K1 Br1 101.6(3) . . ?
 O5 K1 O6 61.2(3) . . ?
 O5 K1 C74 85.0(4) . 3_445 ?
 Br5 K3 C33 169.6(4) . 1_455 ?
 O14 K3 Br5 80.4(3) . . ?
 O14 K3 O15 60.3(3) . . ?
 O14 K3 O17 177.8(4) . . ?
 O14 K3 C33 93.7(5) . 1_455 ?
 O18 K3 Br5 92.3(3) . . ?
 O18 K3 O14 118.8(4) . . ?
 O18 K3 O15 179.0(4) . . ?
 O18 K3 O17 63.3(4) . . ?
 O18 K3 C33 83.0(4) . 1_455 ?
 O15 K3 Br5 87.2(2) . . ?
 O15 K3 C33 97.5(4) . 1_455 ?
 O13 K3 Br5 88.7(3) . . ?
 O13 K3 O14 56.9(4) . . ?
 O13 K3 O18 62.4(4) . . ?
 O13 K3 O15 116.8(4) . . ?
 O13 K3 O17 125.3(4) . . ?
 O13 K3 C33 80.9(4) . 1_455 ?
 O16 K3 Br5 102.8(3) . . ?
 O16 K3 O14 121.3(4) . . ?
 O16 K3 O18 119.6(4) . . ?
 O16 K3 O15 61.4(4) . . ?
 O16 K3 O13 168.0(4) . . ?
 O16 K3 O17 56.7(4) . . ?
 O16 K3 C33 87.6(4) . 1_455 ?
 O17 K3 Br5 98.9(3) . . ?
 O17 K3 O15 117.6(4) . . ?
 O17 K3 C33 87.3(5) . 1_455 ?
 O23 K4 Br6 91.8(3) . . ?
 O23 K4 O24 61.5(4) . . ?
 O20 K4 Br6 90.2(3) . . ?
 O20 K4 O23 177.9(4) . . ?
 O20 K4 O21 61.3(4) . . ?
 O20 K4 O19 57.5(4) . . ?
 O20 K4 O22 122.9(4) . . ?
 O20 K4 O24 118.9(4) . . ?
 O21 K4 Br6 91.5(3) . . ?
 O21 K4 O23 118.3(4) . . ?
 O21 K4 O24 178.8(4) . . ?
 O19 K4 Br6 92.0(3) . . ?
 O19 K4 O23 122.8(4) . . ?
 O19 K4 O21 118.7(4) . . ?
 O19 K4 O22 169.5(4) . . ?
 O19 K4 O24 61.5(4) . . ?
 O22 K4 Br6 98.5(3) . . ?
 O22 K4 O23 56.4(4) . . ?
 O22 K4 O21 62.1(4) . . ?
 O22 K4 O24 117.5(4) . . ?
 O24 K4 Br6 89.7(3) . . ?
 O10 K2 Br2 87.3(3) . . ?
 O10 K2 O9 61.0(3) . . ?
 O11 K2 Br2 91.9(3) . . ?
 O11 K2 O10 55.5(4) . . ?
 O11 K2 O12 62.8(4) . . ?
 O11 K2 O9 116.0(4) . . ?
 O8 K2 Br2 104.6(3) . . ?
 O8 K2 O10 122.0(4) . . ?
 O8 K2 O11 163.3(4) . . ?
 O8 K2 O12 117.8(4) . . ?
 O8 K2 O7 56.5(4) . . ?
 O8 K2 O9 62.0(3) . . ?
 O12 K2 Br2 91.9(3) . . ?
 O12 K2 O10 118.3(4) . . ?
 O12 K2 O9 175.7(4) . . ?
 O7 K2 Br2 98.9(3) . . ?
 O7 K2 O10 173.8(4) . . ?
 O7 K2 O11 123.9(4) . . ?
 O7 K2 O12 61.9(4) . . ?
 O7 K2 O9 118.3(4) . . ?
 O9 K2 Br2 92.2(3) . . ?
 C18 O6 K1 106.0(9) . . ?
 C19 O6 K1 104.4(8) . . ?
 C19 O6 C18 110.3(12) . . ?
 C9 O3 K1 103.1(9) . . ?
 C8 O3 K1 105.5(9) . . ?
 C8 O3 C9 110.6(13) . . ?
 C46 O14 K3 121.6(10) . . ?
 C46 O14 C47 115.3(12) . . ?
 C47 O14 K3 119.8(9) . . ?
 C11 O4 K1 118.7(9) . . ?
 C11 O4 C10 116.7(12) . . ?
 C10 O4 K1 114.3(9) . . ?
 C58 O18 K3 102.2(9) . . ?
 C59 O18 K3 105.0(10) . . ?
 C59 O18 C58 111.6(13) . . ?
 C76 O23 K4 119.4(10) . . ?
 C76 O23 C77 116.9(14) . . ?
 C77 O23 K4 117.5(11) . . ?
 C49 O15 K3 104.6(9) . . ?
 C49 O15 C48 112.4(12) . . ?
 C48 O15 K3 106.6(9) . . ?
 C60 O13 K3 116.4(10) . . ?
 C41 O13 K3 123.1(10) . . ?
 C41 O13 C60 118.9(13) . . ?
 C66 O20 K4 123.1(10) . . ?
 C66 O20 C67 114.0(14) . . ?
 C67 O20 K4 120.7(11) . . ?
 C7 O2 K1 117.9(9) . . ?
 C6 O2 K1 123.8(9) . . ?
 C6 O2 C7 115.5(12) . . ?
 C68 O21 K4 102.6(9) . . ?
 C68 O21 C69 108.8(13) . . ?
 C69 O21 K4 105.7(10) . . ?
 C61 O19 K4 117.5(9) . . ?
 C61 O19 C80 117.2(14) . . ?
 C80 O19 K4 119.5(11) . . ?
 C30 O10 K2 115.7(10) . . ?
 C31 O10 K2 120.6(11) . . ?
 C31 O10 C30 120.1(14) . . ?
 C51 O16 K3 117.7(9) . . ?
 C51 O16 C50 120.0(14) . . ?
 C50 O16 K3 116.2(11) . . ?
 C1 O1 K1 122.9(9) . . ?
 C1 O1 C20 116.9(12) . . ?
 C20 O1 K1 117.8(9) . . ?
 C36 O11 K2 124.3(10) . . ?
 C36 O11 C37 117.6(14) . . ?
 C37 O11 K2 115.2(11) . . ?
 C71 O22 K4 123.1(11) . . ?
 C71 O22 C70 118.1(14) . . ?
 C70 O22 K4 115.5(10) . . ?
 C56 O17 K3 116.6(10) . . ?
 C56 O17 C57 118.4(13) . . ?
 C57 O17 K3 113.3(10) . . ?
 C26 O8 K2 123.7(11) . . ?
 C26 O8 C27 117.8(15) . . ?
 C27 O8 K2 117.3(11) . . ?
 C39 O12 K2 99.6(11) . . ?
 C38 O12 K2 105.1(12) . . ?
 C38 O12 C39 112.8(16) . . ?
 C16 O5 K1 116.1(8) . . ?
 C16 O5 C17 117.7(12) . . ?
 C17 O5 K1 117.1(9) . . ?
 C78 O24 K4 104.0(11) . . ?
 C79 O24 K4 105.8(11) . . ?
 C79 O24 C78 112.5(14) . . ?
 C40 O7 K2 117.4(13) . . ?
 C21 O7 K2 123.7(11) . . ?
 C21 O7 C40 117.0(16) . . ?
 C66 C65 H65 118.4 . . ?
 C64 C65 H65 118.4 . . ?
 C64 C65 C66 123.2(19) . . ?
 C29 O9 K2 101.3(9) . . ?
 C29 O9 C28 109.5(13) . . ?
 C28 O9 K2 100.2(10) . . ?
 C45 C46 O14 125.7(16) . . ?
 C45 C46 C41 120.3(15) . . ?
 C41 C46 O14 114.0(14) . . ?
 C1 C2 H2 120.0 . . ?
 C3 C2 H2 120.0 . . ?
 C3 C2 C1 120.0(15) . . ?
 O20 C66 C65 127.6(16) . . ?
 O20 C66 C61 113.2(15) . . ?
 C65 C66 C61 119.1(16) . . ?
 O16 C51 C56 115.7(15) . . ?
 O16 C51 C52 124.3(17) . . ?
 C52 C51 C56 120.0(16) . . ?
 O6 C18 H18A 110.0 . . ?
 O6 C18 H18B 110.0 . . ?
 O6 C18 C17 108.5(13) . . ?
 H18A C18 H18B 108.4 . . ?
 C17 C18 H18A 110.0 . . ?
 C17 C18 H18B 110.0 . . ?
 O4 C11 C16 114.6(13) . . ?
 C12 C11 O4 127.0(14) . . ?
 C12 C11 C16 118.3(15) . . ?
 O1 C1 C2 124.8(13) . . ?
 O1 C1 C6 115.3(13) . . ?
 C2 C1 C6 119.9(14) . . ?
 C4 C5 H5 119.0 . . ?
 C4 C5 C6 122.0(15) . . ?
 C6 C5 H5 119.0 . . ?
 O5 C16 C11 116.6(13) . . ?
 C15 C16 O5 125.1(15) . . ?
 C15 C16 C11 118.3(15) . . ?
 O10 C30 H30A 109.9 . . ?
 O10 C30 H30B 109.9 . . ?
 O10 C30 C29 108.8(15) . . ?
 H30A C30 H30B 108.3 . . ?
 C29 C30 H30A 109.9 . . ?
 C29 C30 H30B 109.9 . . ?
 O19 C61 C66 117.6(15) . . ?
 O19 C61 C62 122.4(17) . . ?
 C66 C61 C62 120.0(18) . . ?
 C45 C44 H44 120.1 . . ?
 C43 C44 H44 120.1 . . ?
 C43 C44 C45 119.9(18) . . ?
 O17 C56 C51 115.7(14) . . ?
 O17 C56 C55 127.1(18) . . ?
 C55 C56 C51 117.2(18) . . ?
 O11 C36 C31 114.2(15) . . ?
 O11 C36 C35 126.7(18) . . ?
 C31 C36 C35 119.1(19) . . ?
 O2 C7 H7A 110.8 . . ?
 O2 C7 H7B 110.8 . . ?
 O2 C7 C8 104.8(14) . . ?
 H7A C7 H7B 108.9 . . ?
 C8 C7 H7A 110.8 . . ?
 C8 C7 H7B 110.8 . . ?
 O14 C47 H47A 110.3 . . ?
 O14 C47 H47B 110.3 . . ?
 O14 C47 C48 106.9(13) . . ?
 H47A C47 H47B 108.6 . . ?
 C48 C47 H47A 110.3 . . ?
 C48 C47 H47B 110.3 . . ?
 C25 C24 H24 120.9 . . ?
 C25 C24 C23 118(2) . . ?
 C23 C24 H24 120.9 . . ?
 C16 C15 H15 118.5 . . ?
 C16 C15 C14 123.0(18) . . ?
 C14 C15 H15 118.5 . . ?
 C5 C4 H4 119.6 . . ?
 C5 C4 C3 120.7(15) . . ?
 C3 C4 H4 119.6 . . ?
 O10 C31 C36 117.3(16) . . ?
 O10 C31 C32 123.9(17) . . ?
 C36 C31 C32 118.8(17) . . ?
 C11 C12 H12 118.7 . . ?
 C13 C12 C11 122.6(18) . . ?
 C13 C12 H12 118.7 . . ?
 O13 C60 H60A 110.2 . . ?
 O13 C60 H60B 110.2 . . ?
 O13 C60 C59 107.7(15) . . ?
 H60A C60 H60B 108.5 . . ?
 C59 C60 H60A 110.2 . . ?
 C59 C60 H60B 110.2 . . ?
 O5 C17 C18 107.9(13) . . ?
 O5 C17 H17A 110.1 . . ?
 O5 C17 H17B 110.1 . . ?
 C18 C17 H17A 110.1 . . ?
 C18 C17 H17B 110.1 . . ?
 H17A C17 H17B 108.4 . . ?
 O15 C49 H49A 109.6 . . ?
 O15 C49 H49B 109.6 . . ?
 O15 C49 C50 110.2(15) . . ?
 H49A C49 H49B 108.1 . . ?
 C50 C49 H49A 109.6 . . ?
 C50 C49 H49B 109.6 . . ?
 O17 C57 H57A 110.0 . . ?
 O17 C57 H57B 110.0 . . ?
 O17 C57 C58 108.5(14) . . ?
 H57A C57 H57B 108.4 . . ?
 C58 C57 H57A 110.0 . . ?
 C58 C57 H57B 110.0 . . ?
 O2 C6 C1 114.8(14) . . ?
 O2 C6 C5 127.2(15) . . ?
 C5 C6 C1 117.9(14) . . ?
 O4 C10 H10A 110.0 . . ?
 O4 C10 H10B 110.0 . . ?
 O4 C10 C9 108.5(14) . . ?
 H10A C10 H10B 108.4 . . ?
 C9 C10 H10A 110.0 . . ?
 C9 C10 H10B 110.0 . . ?
 C46 C45 C44 120.6(19) . . ?
 C46 C45 H45 119.7 . . ?
 C44 C45 H45 119.7 . . ?
 O18 C58 H58A 109.8 . . ?
 O18 C58 H58B 109.8 . . ?
 C57 C58 O18 109.4(14) . . ?
 C57 C58 H58A 109.8 . . ?
 C57 C58 H58B 109.8 . . ?
 H58A C58 H58B 108.2 . . ?
 O21 C68 H68A 110.2 . . ?
 O21 C68 H68B 110.2 . . ?
 O21 C68 C67 107.6(13) . . ?
 H68A C68 H68B 108.5 . . ?
 C67 C68 H68A 110.2 . . ?
 C67 C68 H68B 110.2 . . ?
 C44 C43 H43 119.0 . . ?
 C44 C43 C42 121.9(18) . . ?
 C42 C43 H43 119.0 . . ?
 O6 C19 H19A 110.0 . . ?
 O6 C19 H19B 110.0 . . ?
 O6 C19 C20 108.3(13) . . ?
 H19A C19 H19B 108.4 . . ?
 C20 C19 H19A 110.0 . . ?
 C20 C19 H19B 110.0 . . ?
 C65 C64 H64 120.2 . . ?
 C65 C64 C63 119.6(19) . . ?
 C63 C64 H64 120.2 . . ?
 O22 C71 C76 114.5(15) . . ?
 O22 C71 C72 126.3(17) . . ?
 C72 C71 C76 119.2(17) . . ?
 K3 C33 H33 77.5 1_655 . ?
 C34 C33 K3 83.3(12) . 1_655 ?
 C34 C33 H33 118.2 . . ?
 C32 C33 K3 108.8(13) . 1_655 ?
 C32 C33 H33 118.2 . . ?
 C32 C33 C34 124(2) . . ?
 O22 C70 H70A 109.7 . . ?
 O22 C70 H70B 109.7 . . ?
 O22 C70 C69 109.7(16) . . ?
 H70A C70 H70B 108.2 . . ?
 C69 C70 H70A 109.7 . . ?
 C69 C70 H70B 109.7 . . ?
 O23 C76 C71 117.5(15) . . ?
 O23 C76 C75 123.1(17) . . ?
 C75 C76 C71 119.4(17) . . ?
 C55 C54 H54 119.8 . . ?
 C55 C54 C53 120.4(17) . . ?
 C53 C54 H54 119.8 . . ?
 C51 C52 H52 119.4 . . ?
 C53 C52 C51 121(2) . . ?
 C53 C52 H52 119.4 . . ?
 O15 C48 C47 109.0(13) . . ?
 O15 C48 H48A 109.9 . . ?
 O15 C48 H48B 109.9 . . ?
 C47 C48 H48A 109.9 . . ?
 C47 C48 H48B 109.9 . . ?
 H48A C48 H48B 108.3 . . ?
 O13 C41 C46 117.6(14) . . ?
 O13 C41 C42 123.7(16) . . ?
 C46 C41 C42 118.8(15) . . ?
 C24 C25 H25 119.6 . . ?
 C24 C25 C26 121(2) . . ?
 C26 C25 H25 119.6 . . ?
 C71 C72 H72 118.1 . . ?
 C71 C72 C73 124(2) . . ?
 C73 C72 H72 118.1 . . ?
 O1 C20 C19 108.3(13) . . ?
 O1 C20 H20A 110.0 . . ?
 O1 C20 H20B 110.0 . . ?
 C19 C20 H20A 110.0 . . ?
 C19 C20 H20B 110.0 . . ?
 H20A C20 H20B 108.4 . . ?
 C56 C55 H55 118.7 . . ?
 C54 C55 C56 123(2) . . ?
 C54 C55 H55 118.7 . . ?
 O9 C29 C30 107.1(14) . . ?
 O9 C29 H29A 110.3 . . ?
 O9 C29 H29B 110.3 . . ?
 C30 C29 H29A 110.3 . . ?
 C30 C29 H29B 110.3 . . ?
 H29A C29 H29B 108.6 . . ?
 C2 C3 H3 120.2 . . ?
 C4 C3 C2 119.5(16) . . ?
 C4 C3 H3 120.2 . . ?
 O20 C67 C68 109.0(14) . . ?
 O20 C67 H67A 109.9 . . ?
 O20 C67 H67B 109.9 . . ?
 C68 C67 H67A 109.9 . . ?
 C68 C67 H67B 109.9 . . ?
 H67A C67 H67B 108.3 . . ?
 C43 C42 C41 118.4(18) . . ?
 C43 C42 H42 120.8 . . ?
 C41 C42 H42 120.8 . . ?
 C15 C14 H14 121.6 . . ?
 C15 C14 C13 116.9(18) . . ?
 C13 C14 H14 121.6 . . ?
 C72 C73 H73 121.8 . . ?
 C72 C73 C74 116(2) . . ?
 C74 C73 H73 121.8 . . ?
 O3 C9 C10 108.0(15) . . ?
 O3 C9 H9A 110.1 . . ?
 O3 C9 H9B 110.1 . . ?
 C10 C9 H9A 110.1 . . ?
 C10 C9 H9B 110.1 . . ?
 H9A C9 H9B 108.4 . . ?
 O8 C26 C25 125.4(19) . . ?
 O8 C26 C21 115.1(18) . . ?
 C25 C26 C21 119.3(19) . . ?
 C33 C34 H34 120.9 . . ?
 C33 C34 C35 118(2) . . ?
 C35 C34 H34 120.9 . . ?
 O23 C77 H77A 110.3 . . ?
 O23 C77 H77B 110.3 . . ?
 O23 C77 C78 107.0(15) . . ?
 H77A C77 H77B 108.6 . . ?
 C78 C77 H77A 110.3 . . ?
 C78 C77 H77B 110.3 . . ?
 O11 C37 H37A 110.0 . . ?
 O11 C37 H37B 110.0 . . ?
 O11 C37 C38 108.3(15) . . ?
 H37A C37 H37B 108.4 . . ?
 C38 C37 H37A 110.0 . . ?
 C38 C37 H37B 110.0 . . ?
 C61 C62 H62 120.0 . . ?
 C61 C62 C63 120.0(19) . . ?
 C63 C62 H62 120.0 . . ?
 C54 C53 H53 120.8 . . ?
 C52 C53 C54 118.4(18) . . ?
 C52 C53 H53 120.8 . . ?
 O7 C40 H40A 110.1 . . ?
 O7 C40 H40B 110.1 . . ?
 O7 C40 C39 108.1(17) . . ?
 H40A C40 H40B 108.4 . . ?
 C39 C40 H40A 110.1 . . ?
 C39 C40 H40B 110.1 . . ?
 K1 C74 H74 85.3 3 . ?
 C73 C74 K1 83.6(13) . 3 ?
 C73 C74 H74 119.6 . . ?
 C73 C74 C75 120.8(17) . . ?
 C75 C74 K1 101.1(13) . 3 ?
 C75 C74 H74 119.6 . . ?
 O19 C80 H80A 110.4 . . ?
 O19 C80 H80B 110.4 . . ?
 O19 C80 C79 106.8(16) . . ?
 H80A C80 H80B 108.6 . . ?
 C79 C80 H80A 110.4 . . ?
 C79 C80 H80B 110.4 . . ?
 O24 C78 C77 108.3(15) . . ?
 O24 C78 H78A 110.0 . . ?
 O24 C78 H78B 110.0 . . ?
 C77 C78 H78A 110.0 . . ?
 C77 C78 H78B 110.0 . . ?
 H78A C78 H78B 108.4 . . ?
 O16 C50 C49 108.9(15) . . ?
 O16 C50 H50A 109.9 . . ?
 O16 C50 H50B 109.9 . . ?
 C49 C50 H50A 109.9 . . ?
 C49 C50 H50B 109.9 . . ?
 H50A C50 H50B 108.3 . . ?
 O8 C27 H27A 110.5 . . ?
 O8 C27 H27B 110.5 . . ?
 O8 C27 C28 106.1(17) . . ?
 H27A C27 H27B 108.7 . . ?
 C28 C27 H27A 110.5 . . ?
 C28 C27 H27B 110.5 . . ?
 O18 C59 C60 107.9(14) . . ?
 O18 C59 H59A 110.1 . . ?
 O18 C59 H59B 110.1 . . ?
 C60 C59 H59A 110.1 . . ?
 C60 C59 H59B 110.1 . . ?
 H59A C59 H59B 108.4 . . ?
 O3 C8 C7 109.0(14) . . ?
 O3 C8 H8A 109.9 . . ?
 O3 C8 H8B 109.9 . . ?
 C7 C8 H8A 109.9 . . ?
 C7 C8 H8B 109.9 . . ?
 H8A C8 H8B 108.3 . . ?
 O9 C28 C27 107.8(14) . . ?
 O9 C28 H28A 110.1 . . ?
 O9 C28 H28B 110.1 . . ?
 C27 C28 H28A 110.1 . . ?
 C27 C28 H28B 110.1 . . ?
 H28A C28 H28B 108.5 . . ?
 C31 C32 H32 120.3 . . ?
 C33 C32 C31 119.4(19) . . ?
 C33 C32 H32 120.3 . . ?
 C12 C13 C14 120.8(18) . . ?
 C12 C13 H13 119.6 . . ?
 C14 C13 H13 119.6 . . ?
 O7 C21 C26 114.2(17) . . ?
 C22 C21 O7 126(2) . . ?
 C22 C21 C26 120(2) . . ?
 C76 C75 C74 120.5(19) . . ?
 C76 C75 H75 119.8 . . ?
 C74 C75 H75 119.8 . . ?
 C64 C63 H63 121.1 . . ?
 C62 C63 C64 118(2) . . ?
 C62 C63 H63 121.1 . . ?
 O12 C39 C40 111.8(16) . . ?
 O12 C39 H39A 109.3 . . ?
 O12 C39 H39B 109.3 . . ?
 C40 C39 H39A 109.3 . . ?
 C40 C39 H39B 109.3 . . ?
 H39A C39 H39B 107.9 . . ?
 O21 C69 C70 105.9(15) . . ?
 O21 C69 H69A 110.6 . . ?
 O21 C69 H69B 110.6 . . ?
 C70 C69 H69A 110.6 . . ?
 C70 C69 H69B 110.6 . . ?
 H69A C69 H69B 108.7 . . ?
 C36 C35 H35 119.5 . . ?
 C34 C35 C36 121.0(19) . . ?
 C34 C35 H35 119.5 . . ?
 O12 C38 C37 111.2(16) . . ?
 O12 C38 H38A 109.4 . . ?
 O12 C38 H38B 109.4 . . ?
 C37 C38 H38A 109.4 . . ?
 C37 C38 H38B 109.4 . . ?
 H38A C38 H38B 108.0 . . ?
 C21 C22 H22 120.1 . . ?
 C21 C22 C23 120(2) . . ?
 C23 C22 H22 120.1 . . ?
 O24 C79 C80 109.5(17) . . ?
 O24 C79 H79A 109.8 . . ?
 O24 C79 H79B 109.8 . . ?
 C80 C79 H79A 109.8 . . ?
 C80 C79 H79B 109.8 . . ?
 H79A C79 H79B 108.2 . . ?
 C24 C23 H23 119.2 . . ?
 C22 C23 C24 122(2) . . ?
 C22 C23 H23 119.2 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 K1 O6 C18 C17 64.9(14) . . . . ?
 K1 O6 C19 C20 -69.7(12) . . . . ?
 K1 O3 C9 C10 -68.6(14) . . . . ?
 K1 O3 C8 C7 68.9(15) . . . . ?
 K1 O4 C11 C16 30.7(16) . . . . ?
 K1 O4 C11 C12 -145.5(14) . . . . ?
 K1 O4 C10 C9 -30.9(16) . . . . ?
 K1 O2 C7 C8 29.8(18) . . . . ?
 K1 O2 C6 C1 -21.8(19) . . . . ?
 K1 O2 C6 C5 154.7(14) . . . . ?
 K1 O1 C1 C2 -156.8(13) . . . . ?
 K1 O1 C1 C6 22.3(19) . . . . ?
 K1 O1 C20 C19 -22.5(16) . . . . ?
 K1 O5 C16 C11 -34.7(17) . . . . ?
 K1 O5 C16 C15 144.7(13) . . . . ?
 K1 O5 C17 C18 34.5(17) . . . . ?
 K1 C74 C75 C76 -88.0(19) 3 . . . ?
 K3 O14 C46 C45 162.3(13) . . . . ?
 K3 O14 C46 C41 -17.1(16) . . . . ?
 K3 O14 C47 C48 24.5(16) . . . . ?
 K3 O18 C58 C57 70.2(13) . . . . ?
 K3 O18 C59 C60 -67.0(14) . . . . ?
 K3 O15 C49 C50 -64.8(14) . . . . ?
 K3 O15 C48 C47 67.1(13) . . . . ?
 K3 O13 C60 C59 -30.7(17) . . . . ?
 K3 O13 C41 C46 25.4(18) . . . . ?
 K3 O13 C41 C42 -154.8(12) . . . . ?
 K3 O16 C51 C56 35.0(18) . . . . ?
 K3 O16 C51 C52 -143.7(14) . . . . ?
 K3 O16 C50 C49 -32.6(19) . . . . ?
 K3 O17 C56 C51 -30.8(17) . . . . ?
 K3 O17 C56 C55 147.8(15) . . . . ?
 K3 O17 C57 C58 29.5(17) . . . . ?
 K3 C33 C34 C35 -105.7(17) 1_655 . . . ?
 K3 C33 C32 C31 92.6(18) 1_655 . . . ?
 K4 O23 C76 C71 -20.7(19) . . . . ?
 K4 O23 C76 C75 158.4(14) . . . . ?
 K4 O23 C77 C78 29.2(19) . . . . ?
 K4 O20 C66 C65 152.5(13) . . . . ?
 K4 O20 C66 C61 -23.9(17) . . . . ?
 K4 O20 C67 C68 15.3(16) . . . . ?
 K4 O21 C68 C67 67.5(13) . . . . ?
 K4 O21 C69 C70 -65.3(17) . . . . ?
 K4 O19 C61 C66 29.4(17) . . . . ?
 K4 O19 C61 C62 -152.5(13) . . . . ?
 K4 O19 C80 C79 -34(2) . . . . ?
 K4 O22 C71 C76 28(2) . . . . ?
 K4 O22 C71 C72 -150.9(15) . . . . ?
 K4 O22 C70 C69 -35(2) . . . . ?
 K4 O24 C78 C77 68.6(15) . . . . ?
 K4 O24 C79 C80 -62.8(18) . . . . ?
 K2 O10 C30 C29 -22.3(17) . . . . ?
 K2 O10 C31 C36 22(2) . . . . ?
 K2 O10 C31 C32 -158.5(13) . . . . ?
 K2 O11 C36 C31 -24(2) . . . . ?
 K2 O11 C36 C35 154.5(14) . . . . ?
 K2 O11 C37 C38 28.4(18) . . . . ?
 K2 O8 C26 C25 152.2(14) . . . . ?
 K2 O8 C26 C21 -23.7(19) . . . . ?
 K2 O8 C27 C28 27.5(16) . . . . ?
 K2 O12 C39 C40 -71.4(16) . . . . ?
 K2 O12 C38 C37 65.6(17) . . . . ?
 K2 O7 C40 C39 -15.1(17) . . . . ?
 K2 O7 C21 C26 19.0(18) . . . . ?
 K2 O7 C21 C22 -157.4(15) . . . . ?
 K2 O9 C29 C30 -73.4(13) . . . . ?
 K2 O9 C28 C27 72.8(16) . . . . ?
 O6 C18 C17 O5 -68.2(17) . . . . ?
 O6 C19 C20 O1 63.5(16) . . . . ?
 O14 C46 C45 C44 -177.2(15) . . . . ?
 O14 C46 C41 O13 -4.6(19) . . . . ?
 O14 C46 C41 C42 175.6(13) . . . . ?
 O14 C47 C48 O15 -61.8(17) . . . . ?
 O4 C11 C16 O5 3(2) . . . . ?
 O4 C11 C16 C15 -176.1(14) . . . . ?
 O4 C11 C12 C13 174.2(17) . . . . ?
 O4 C10 C9 O3 69.7(17) . . . . ?
 O23 C76 C75 C74 -177.3(18) . . . . ?
 O23 C77 C78 O24 -68(2) . . . . ?
 O15 C49 C50 O16 69(2) . . . . ?
 O13 C60 C59 O18 67.8(18) . . . . ?
 O13 C41 C42 C43 -177.9(14) . . . . ?
 O20 C66 C61 O19 -5(2) . . . . ?
 O20 C66 C61 C62 177.3(14) . . . . ?
 O2 C7 C8 O3 -66.6(19) . . . . ?
 O21 C68 C67 O20 -58.3(17) . . . . ?
 O19 C61 C62 C63 179.1(16) . . . . ?
 O19 C80 C79 O24 66(2) . . . . ?
 O10 C30 C29 O9 67.6(17) . . . . ?
 O10 C31 C32 C33 -179.9(17) . . . . ?
 O16 C51 C56 O17 -2(2) . . . . ?
 O16 C51 C56 C55 179.3(15) . . . . ?
 O16 C51 C52 C53 176.9(16) . . . . ?
 O1 C1 C6 O2 -1(2) . . . . ?
 O1 C1 C6 C5 -177.5(15) . . . . ?
 O11 C36 C31 O10 0(2) . . . . ?
 O11 C36 C31 C32 -179.0(15) . . . . ?
 O11 C36 C35 C34 179.8(17) . . . . ?
 O11 C37 C38 O12 -66(2) . . . . ?
 O22 C71 C76 O23 -3(2) . . . . ?
 O22 C71 C76 C75 177.5(17) . . . . ?
 O22 C71 C72 C73 -178.6(18) . . . . ?
 O22 C70 C69 O21 69(2) . . . . ?
 O17 C56 C55 C54 -173.7(17) . . . . ?
 O17 C57 C58 O18 -70.2(17) . . . . ?
 O8 C26 C21 O7 3(2) . . . . ?
 O8 C26 C21 C22 179.5(16) . . . . ?
 O8 C27 C28 O9 -70.3(18) . . . . ?
 O5 C16 C15 C14 -179.1(16) . . . . ?
 O7 C40 C39 O12 62(2) . . . . ?
 O7 C21 C22 C23 178.5(17) . . . . ?
 C65 C66 C61 O19 178.7(13) . . . . ?
 C65 C66 C61 C62 1(2) . . . . ?
 C65 C64 C63 C62 3(3) . . . . ?
 C46 O14 C47 C48 -176.0(13) . . . . ?
 C46 C41 C42 C43 2(2) . . . . ?
 C2 C1 C6 O2 178.5(15) . . . . ?
 C2 C1 C6 C5 2(2) . . . . ?
 C66 O20 C67 C68 178.7(12) . . . . ?
 C66 C65 C64 C63 -6(3) . . . . ?
 C66 C61 C62 C63 -3(3) . . . . ?
 C51 O16 C50 C49 175.4(15) . . . . ?
 C51 C56 C55 C54 5(3) . . . . ?
 C51 C52 C53 C54 3(3) . . . . ?
 C18 O6 C19 C20 176.8(13) . . . . ?
 C11 O4 C10 C9 -175.6(13) . . . . ?
 C11 C16 C15 C14 0(2) . . . . ?
 C11 C12 C13 C14 2(3) . . . . ?
 C1 O1 C20 C19 174.9(14) . . . . ?
 C1 C2 C3 C4 -1(3) . . . . ?
 C5 C4 C3 C2 1(3) . . . . ?
 C16 O5 C17 C18 -179.7(14) . . . . ?
 C16 C11 C12 C13 -2(3) . . . . ?
 C16 C15 C14 C13 0(3) . . . . ?
 C30 O10 C31 C36 179.8(16) . . . . ?
 C30 O10 C31 C32 -1(3) . . . . ?
 C61 O19 C80 C79 173.6(15) . . . . ?
 C61 C62 C63 C64 1(3) . . . . ?
 C44 C43 C42 C41 2(3) . . . . ?
 C56 O17 C57 C58 171.5(14) . . . . ?
 C56 C51 C52 C53 -2(3) . . . . ?
 C36 O11 C37 C38 -170.2(16) . . . . ?
 C36 C31 C32 C33 -1(3) . . . . ?
 C7 O2 C6 C1 177.6(15) . . . . ?
 C7 O2 C6 C5 -6(2) . . . . ?
 C47 O14 C46 C45 3(2) . . . . ?
 C47 O14 C46 C41 -176.1(13) . . . . ?
 C24 C25 C26 O8 -180.0(17) . . . . ?
 C24 C25 C26 C21 -4(3) . . . . ?
 C15 C14 C13 C12 -2(3) . . . . ?
 C4 C5 C6 O2 -178.2(17) . . . . ?
 C4 C5 C6 C1 -2(3) . . . . ?
 C31 O10 C30 C29 179.0(15) . . . . ?
 C31 C36 C35 C34 -2(3) . . . . ?
 C12 C11 C16 O5 179.9(14) . . . . ?
 C12 C11 C16 C15 1(2) . . . . ?
 C60 O13 C41 C46 -169.9(14) . . . . ?
 C60 O13 C41 C42 10(2) . . . . ?
 C17 O5 C16 C11 179.1(14) . . . . ?
 C17 O5 C16 C15 -1(2) . . . . ?
 C49 O15 C48 C47 -178.8(13) . . . . ?
 C57 O17 C56 C51 -171.6(15) . . . . ?
 C57 O17 C56 C55 7(2) . . . . ?
 C6 O2 C7 C8 -168.4(14) . . . . ?
 C6 C5 C4 C3 1(3) . . . . ?
 C10 O4 C11 C16 173.9(13) . . . . ?
 C10 O4 C11 C12 -2(2) . . . . ?
 C45 C46 C41 O13 176.1(14) . . . . ?
 C45 C46 C41 C42 -4(2) . . . . ?
 C45 C44 C43 C42 -3(3) . . . . ?
 C58 O18 C59 C60 -177.1(14) . . . . ?
 C68 O21 C69 C70 -174.9(16) . . . . ?
 C43 C44 C45 C46 2(3) . . . . ?
 C19 O6 C18 C17 177.4(13) . . . . ?
 C64 C65 C66 O20 -172.5(16) . . . . ?
 C64 C65 C66 C61 4(2) . . . . ?
 C71 O22 C70 C69 164.9(17) . . . . ?
 C71 C76 C75 C74 2(3) . . . . ?
 C71 C72 C73 C74 0(3) . . . . ?
 C33 C34 C35 C36 -1(3) . . . . ?
 C70 O22 C71 C76 -174.0(17) . . . . ?
 C70 O22 C71 C72 7(3) . . . . ?
 C76 O23 C77 C78 -178.6(15) . . . . ?
 C76 C71 C72 C73 3(3) . . . . ?
 C52 C51 C56 O17 176.9(15) . . . . ?
 C52 C51 C56 C55 -2(2) . . . . ?
 C48 O15 C49 C50 179.8(14) . . . . ?
 C41 O13 C60 C59 163.5(14) . . . . ?
 C41 C46 C45 C44 2(2) . . . . ?
 C25 C24 C23 C22 6(3) . . . . ?
 C25 C26 C21 O7 -173.3(15) . . . . ?
 C25 C26 C21 C22 3(3) . . . . ?
 C72 C71 C76 O23 175.5(16) . . . . ?
 C72 C71 C76 C75 -4(3) . . . . ?
 C72 C73 C74 K1 97.0(17) . . . 3 ?
 C72 C73 C74 C75 -2(3) . . . . ?
 C20 O1 C1 C2 5(2) . . . . ?
 C20 O1 C1 C6 -176.1(14) . . . . ?
 C55 C54 C53 C52 0(3) . . . . ?
 C29 O9 C28 C27 178.7(15) . . . . ?
 C3 C2 C1 O1 178.6(16) . . . . ?
 C3 C2 C1 C6 0(3) . . . . ?
 C67 O20 C66 C65 -11(2) . . . . ?
 C67 O20 C66 C61 173.1(13) . . . . ?
 C73 C74 C75 C76 1(3) . . . . ?
 C9 O3 C8 C7 179.7(14) . . . . ?
 C26 O8 C27 C28 -164.5(14) . . . . ?
 C26 C21 C22 C23 2(3) . . . . ?
 C34 C33 C32 C31 -2(3) . . . . ?
 C77 O23 C76 C71 -172.4(16) . . . . ?
 C77 O23 C76 C75 7(3) . . . . ?
 C37 O11 C36 C31 176.4(16) . . . . ?
 C37 O11 C36 C35 -5(3) . . . . ?
 C53 C54 C55 C56 -4(3) . . . . ?
 C40 O7 C21 C26 -177.4(14) . . . . ?
 C40 O7 C21 C22 6(2) . . . . ?
 C80 O19 C61 C66 -177.5(15) . . . . ?
 C80 O19 C61 C62 1(2) . . . . ?
 C78 O24 C79 C80 -175.6(17) . . . . ?
 C50 O16 C51 C56 -173.4(15) . . . . ?
 C50 O16 C51 C52 8(2) . . . . ?
 C27 O8 C26 C25 -15(2) . . . . ?
 C27 O8 C26 C21 169.1(14) . . . . ?
 C59 O18 C58 C57 -178.0(14) . . . . ?
 C8 O3 C9 C10 179.0(14) . . . . ?
 C28 O9 C29 C30 -178.6(15) . . . . ?
 C32 C33 C34 C35 2(3) . . . . ?
 C21 O7 C40 C39 -179.7(14) . . . . ?
 C21 C22 C23 C24 -7(3) . . . . ?
 C39 O12 C38 C37 173.2(16) . . . . ?
 C69 O21 C68 C67 179.2(14) . . . . ?
 C35 C36 C31 O10 -178.4(16) . . . . ?
 C35 C36 C31 C32 2(3) . . . . ?
 C38 O12 C39 C40 177.7(16) . . . . ?
 C79 O24 C78 C77 -177.3(16) . . . . ?
 C23 C24 C25 C26 0(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.822
_oxdiff_exptl_absorpt_empirical_full_min  0.643
