data_46
_audit_creation_date               2021-07-07
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number       '2018/3'
_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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'Br4 Mn, 2(C20 H39 N2)'
_chemical_formula_sum              'C40 H78 Br4 Mn N4'
_chemical_formula_weight           989.64
_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' 0.0181 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'
 'Mn' 'Mn' -0.5299 2.8052
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.25210(10)
_cell_length_b                     17.3068(2)
_cell_length_c                     30.8717(3)
_cell_angle_alpha                  78.4020(10)
_cell_angle_beta                   88.4100(10)
_cell_angle_gamma                  76.3600(10)
_cell_volume                       4704.80(9)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      24270
_cell_measurement_temperature      149.99(10)
_cell_measurement_theta_max        73.4650
_cell_measurement_theta_min        2.6860
_shelx_estimated_absorpt_T_max     0.938
_shelx_estimated_absorpt_T_min     0.564
_exptl_absorpt_coefficient_mu      6.473
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.68673
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear greenish green'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     greenish
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.397
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               2044
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.01
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0528
_diffrn_reflns_av_unetI/netI       0.0544
_diffrn_reflns_Laue_measured_fraction_full  0.985
_diffrn_reflns_Laue_measured_fraction_max  0.950
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         38
_diffrn_reflns_limit_l_min         -38
_diffrn_reflns_number              49805
_diffrn_reflns_point_group_measured_fraction_full  0.985
_diffrn_reflns_point_group_measured_fraction_max  0.950
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.948
_diffrn_reflns_theta_min           2.682
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.99(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full  0.985
_diffrn_measured_fraction_theta_max  0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -44.00   5.00   0.50    0.50    --    0.00 -57.00 -60.00   98
  2  ω    -14.00  52.00   0.50    0.50    --    0.00  72.00 -60.00  132
  3  ω    -83.00 -50.00   0.50    0.50    --    0.00 -19.00 150.00   66
  4  ω     57.00  88.00   0.50    0.50    --    0.00  72.00 -60.00   62
  5  ω    -83.00  12.00   0.50    0.50    --    0.00 -72.00  90.00  190
  6  ω     -7.00  20.00   0.50    0.50    --    5.00  72.00 150.00   54
  7  ω     21.00  93.00   0.50    0.50    --    5.00  72.00 150.00  144
  8  ω   -112.00 -11.00   0.50    0.50    --  -98.80  19.00 120.00  202
  9  ω    -73.00 -47.00   0.50    0.50    --  -98.80  72.00 -60.00   52
 10  ω   -113.00 -14.00   0.50    0.50    --  -98.80  72.00-150.00  198
 11  ω   -112.00 -33.00   0.50    0.50    --  -98.80  72.00 -90.00  158
 12  ω   -113.00 -69.00   0.50    0.50    --  -98.80  72.00  90.00   88
 13  ω    -79.00 -10.00   0.50    0.50    --  -98.80  57.00-150.00  138
 14  ω   -105.00 -51.00   0.50    0.50    --  -98.80  72.00-120.00  108
 15  ω   -103.00 -77.00   0.50    0.50    --  -98.80  72.00 120.00   52
 16  ω    -93.00 -68.00   0.50    0.50    --  -98.80  72.00-180.00   50
 17  ω   -111.00 -39.00   0.50    0.50    --  -98.80  72.00 -30.00  144
 18  ω   -110.00 -16.00   0.50    0.50    --  -98.80  19.00  30.00  188
 19  ω   -112.00  -9.00   0.50    0.50    --  -98.80  57.00 150.00  206
 20  ω   -112.00 -20.00   0.50    0.50    --  -98.80  72.00  30.00  184
 21  ω   -109.00 -63.00   0.50    0.50    --  -98.80  72.00  60.00   92
 22  ω   -166.00-118.00   0.50    0.50    --  -98.80 -37.00-120.00   96
 23  ω   -101.00 -34.00   0.50    0.50    --  -98.80  72.00 150.00  134
 24  ω   -178.00 -12.00   0.50    0.50    --  -98.80   0.00-120.00  332
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0348507000
_diffrn_orient_matrix_UB_12        -0.0764417000
_diffrn_orient_matrix_UB_13        -0.0203993000
_diffrn_orient_matrix_UB_21        -0.0009927000
_diffrn_orient_matrix_UB_22        -0.0533835000
_diffrn_orient_matrix_UB_23        0.0463558000
_diffrn_orient_matrix_UB_31        -0.1677951000
_diffrn_orient_matrix_UB_32        0.0068906000
_diffrn_orient_matrix_UB_33        -0.0055863000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_target              Mo
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  16162
_reflns_number_total               18155
_reflns_odcompleteness_completeness  98.61
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.286
_refine_diff_density_min           -1.194
_refine_diff_density_rms           0.105
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.076
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       891
_refine_ls_number_reflns           18155
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0485
_refine_ls_R_factor_gt             0.0445
_refine_ls_restrained_S_all        1.076
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0822P)²+0.1563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1251
_refine_ls_wR_factor_ref           0.1281
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
 C50(H50A,H50B), C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,H56B),
  C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C67(H67A,H67B), C68(H68A,H68B), C70(H70A,H70B), C73(H73A,H73B), C77(H77A,H77B),
  C78(H78A,H78B), C80(H80A,H80B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C10(H10), C12(H12), C20(H20), C24(H24), C28(H28), C30(H30),
 C40(H40), C52(H52), C55(H55), C69(H69)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C72(H72A,H72B,
 H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C79(H79A,
 H79B,H79C)
;
_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
 Br1 Br -0.24372(4) 1.06630(2) 0.42929(2) 0.03208(8) Uani 1 1 d . . . . .
 Br2 Br -0.05668(4) 0.82701(2) 0.45462(2) 0.03209(8) Uani 1 1 d . . . . .
 Br3 Br -0.02805(4) 0.96073(2) 0.33079(2) 0.03197(8) Uani 1 1 d . . . . .
 Br4 Br 0.52498(4) 0.48226(2) 0.67022(2) 0.03897(9) Uani 1 1 d . . . . .
 Br5 Br 0.91268(4) 0.49781(2) 0.60373(2) 0.04012(9) Uani 1 1 d . . . . .
 Br6 Br -0.42948(4) 0.91153(2) 0.37372(2) 0.03948(9) Uani 1 1 d . . . . .
 Br7 Br 0.69197(4) 0.69154(2) 0.65163(2) 0.04886(11) Uani 1 1 d . . . . .
 Br8 Br 0.49773(5) 0.62020(4) 0.55242(2) 0.06916(15) Uani 1 1 d . . . . .
 Mn1 Mn 0.65662(5) 0.57532(3) 0.62122(2) 0.02695(11) Uani 1 1 d . . . . .
 Mn2 Mn -0.19435(5) 0.94178(3) 0.39537(2) 0.02650(11) Uani 1 1 d . . . . .
 N1 N 0.7471(3) 0.91623(14) 0.61914(7) 0.0273(5) Uani 1 1 d . . . . .
 N2 N 1.1615(3) 0.62314(14) 0.67622(7) 0.0283(5) Uani 1 1 d . . . . .
 N3 N 1.1356(3) 0.70481(14) 0.61270(8) 0.0303(5) Uani 1 1 d . . . . .
 N4 N 0.2287(3) 0.73282(14) 0.37750(8) 0.0289(5) Uani 1 1 d . . . . .
 N5 N 0.6806(3) 0.90779(16) 0.55433(8) 0.0339(5) Uani 1 1 d . . . . .
 N6 N 0.6928(3) 0.64611(15) 0.40291(8) 0.0303(5) Uani 1 1 d . . . . .
 N7 N 0.3214(3) 0.77159(14) 0.43027(8) 0.0302(5) Uani 1 1 d . . . . .
 N8 N 0.7563(3) 0.55175(16) 0.46114(8) 0.0350(6) Uani 1 1 d . . . . .
 C1 C 1.0886(3) 0.64439(17) 0.63803(9) 0.0305(6) Uani 1 1 d . . . . .
 H1 H 1.015571 0.620750 0.630052 0.037 Uiso 1 1 calc R U . . .
 C2 C 0.6727(3) 0.21587(16) 1.22258(8) 0.0263(5) Uani 1 1 d . . . . .
 H2A H 0.733569 0.243275 1.236263 0.032 Uiso 1 1 calc R U . . .
 H2B H 0.572452 0.249911 1.218987 0.032 Uiso 1 1 calc R U . . .
 C3 C 0.5173(3) 0.56058(17) 1.07678(9) 0.0303(6) Uani 1 1 d . . . . .
 H3A H 0.495897 0.515674 1.065783 0.036 Uiso 1 1 calc R U . . .
 H3B H 0.425838 0.602452 1.074816 0.036 Uiso 1 1 calc R U . . .
 C4 C 0.7339(3) 0.20544(16) 1.17702(9) 0.0284(6) Uani 1 1 d . . . . .
 H4A H 0.834784 0.172243 1.180805 0.034 Uiso 1 1 calc R U . . .
 H4B H 0.674551 0.176439 1.163934 0.034 Uiso 1 1 calc R U . . .
 C5 C 0.9980(3) 0.45697(16) 0.86745(9) 0.0289(6) Uani 1 1 d . . . . .
 H5A H 0.940886 0.424947 0.855925 0.035 Uiso 1 1 calc R U . . .
 H5B H 1.099113 0.424571 0.872820 0.035 Uiso 1 1 calc R U . . .
 C6 C 0.7350(3) 0.28445(16) 1.14525(9) 0.0285(6) Uani 1 1 d . . . . .
 H6A H 0.792472 0.314244 1.158469 0.034 Uiso 1 1 calc R U . . .
 H6B H 0.633916 0.317163 1.140627 0.034 Uiso 1 1 calc R U . . .
 C7 C 0.6498(3) 0.89348(18) 0.59713(9) 0.0314(6) Uani 1 1 d . . . . .
 H7 H 0.572405 0.871097 0.609480 0.038 Uiso 1 1 calc R U . . .
 C8 C 0.9997(3) 0.53270(17) 0.83250(9) 0.0299(6) Uani 1 1 d . . . . .
 H8A H 1.057032 0.564966 0.843737 0.036 Uiso 1 1 calc R U . . .
 H8B H 0.898816 0.565123 0.826678 0.036 Uiso 1 1 calc R U . . .
 C9 C 0.7904(3) 0.80041(17) 0.76394(9) 0.0303(6) Uani 1 1 d . . . . .
 H9A H 0.698375 0.842090 0.759452 0.036 Uiso 1 1 calc R U . . .
 H9B H 0.773879 0.753545 0.753847 0.036 Uiso 1 1 calc R U . . .
 C10 C 0.2444(3) 0.79719(17) 0.39261(9) 0.0296(6) Uani 1 1 d . . . . .
 H10 H 0.207356 0.851114 0.378971 0.036 Uiso 1 1 calc R U . . .
 C11 C 0.4679(3) 0.92263(16) -0.09057(9) 0.0286(6) Uani 1 1 d . . . . .
 H11A H 0.411192 0.891430 -0.102963 0.034 Uiso 1 1 calc R U . . .
 H11B H 0.568759 0.889978 -0.085009 0.034 Uiso 1 1 calc R U . . .
 C12 C 0.7004(3) 0.56813(18) 0.42016(9) 0.0306(6) Uani 1 1 d . . . . .
 H12 H 0.671498 0.531434 0.405970 0.037 Uiso 1 1 calc R U . . .
 C13 C 0.7142(3) 0.74529(17) 0.84218(9) 0.0299(6) Uani 1 1 d . . . . .
 H13A H 0.692907 0.699839 0.831718 0.036 Uiso 1 1 calc R U . . .
 H13B H 0.623307 0.787704 0.839282 0.036 Uiso 1 1 calc R U . . .
 C14 C 0.5813(3) 0.62302(17) 0.99876(9) 0.0292(6) Uani 1 1 d . . . . .
 H14A H 0.559608 0.577997 0.987942 0.035 Uiso 1 1 calc R U . . .
 H14B H 0.489876 0.664950 0.996803 0.035 Uiso 1 1 calc R U . . .
 C15 C 1.0671(4) 0.51167(17) 0.78922(9) 0.0305(6) Uani 1 1 d . . . . .
 H15A H 1.167631 0.478927 0.795375 0.037 Uiso 1 1 calc R U . . .
 H15B H 1.009749 0.478982 0.778372 0.037 Uiso 1 1 calc R U . . .
 C16 C 0.5668(3) 0.53122(18) 1.12541(9) 0.0305(6) Uani 1 1 d . . . . .
 H16A H 0.658217 0.489305 1.127434 0.037 Uiso 1 1 calc R U . . .
 H16B H 0.588031 0.576100 1.136478 0.037 Uiso 1 1 calc R U . . .
 C17 C 0.3996(3) 0.86155(16) -0.01299(9) 0.0293(6) Uani 1 1 d . . . . .
 H17A H 0.501060 0.829503 -0.007800 0.035 Uiso 1 1 calc R U . . .
 H17B H 0.343402 0.829984 -0.025258 0.035 Uiso 1 1 calc R U . . .
 C18 C 0.9328(3) 0.39707(16) 0.94552(9) 0.0284(6) Uani 1 1 d . . . . .
 H18A H 0.876951 0.365066 0.933462 0.034 Uiso 1 1 calc R U . . .
 H18B H 1.034400 0.365298 0.950716 0.034 Uiso 1 1 calc R U . . .
 C19 C 0.8948(3) 0.84232(17) 0.68660(9) 0.0296(6) Uani 1 1 d . . . . .
 H19A H 0.889263 0.790822 0.679701 0.035 Uiso 1 1 calc R U . . .
 H19B H 0.982093 0.857152 0.672492 0.035 Uiso 1 1 calc R U . . .
 C20 C 0.3571(4) 0.68829(18) 0.43973(10) 0.0336(6) Uani 1 1 d . . . . .
 H20 H 0.411351 0.654986 0.464216 0.040 Uiso 1 1 calc R U . . .
 C21 C 0.4513(3) 0.49764(17) 1.15472(9) 0.0299(6) Uani 1 1 d . . . . .
 H21A H 0.360456 0.539897 1.152966 0.036 Uiso 1 1 calc R U . . .
 H21B H 0.428866 0.453449 1.143260 0.036 Uiso 1 1 calc R U . . .
 C22 C 0.8664(3) 0.41255(16) 0.98971(9) 0.0284(6) Uani 1 1 d . . . . .
 H22A H 0.922448 0.444237 1.001951 0.034 Uiso 1 1 calc R U . . .
 H22B H 0.764781 0.444370 0.984615 0.034 Uiso 1 1 calc R U . . .
 C23 C 0.9125(3) 0.83199(18) 0.73652(9) 0.0308(6) Uani 1 1 d . . . . .
 H23A H 0.915641 0.884024 0.743172 0.037 Uiso 1 1 calc R U . . .
 H23B H 1.007471 0.794815 0.745797 0.037 Uiso 1 1 calc R U . . .
 C24 C 1.2609(4) 0.67179(18) 0.67539(10) 0.0339(6) Uani 1 1 d . . . . .
 H24 H 1.326337 0.669998 0.698107 0.041 Uiso 1 1 calc R U . . .
 C25 C 0.6462(3) 0.68497(16) 0.92051(9) 0.0286(6) Uani 1 1 d . . . . .
 H25A H 0.624913 0.639846 0.909707 0.034 Uiso 1 1 calc R U . . .
 H25B H 0.554752 0.726887 0.918398 0.034 Uiso 1 1 calc R U . . .
 C26 C 0.7564(3) 0.90681(17) 0.66761(8) 0.0288(6) Uani 1 1 d . . . . .
 H26A H 0.668340 0.891296 0.680706 0.035 Uiso 1 1 calc R U . . .
 H26B H 0.760023 0.958230 0.674982 0.035 Uiso 1 1 calc R U . . .
 C27 C 0.9327(3) 0.47443(16) 0.91127(9) 0.0291(6) Uani 1 1 d . . . . .
 H27A H 0.831297 0.506565 0.906111 0.035 Uiso 1 1 calc R U . . .
 H27B H 0.989699 0.506234 0.923018 0.035 Uiso 1 1 calc R U . . .
 C28 C 0.2989(4) 0.66407(18) 0.40688(10) 0.0351(7) Uani 1 1 d . . . . .
 H28 H 0.304780 0.610732 0.404440 0.042 Uiso 1 1 calc R U . . .
 C29 C 0.8670(3) 0.33513(16) 1.02317(9) 0.0279(6) Uani 1 1 d . . . . .
 H29A H 0.968662 0.303407 1.028171 0.033 Uiso 1 1 calc R U . . .
 H29B H 0.811206 0.303462 1.010792 0.033 Uiso 1 1 calc R U . . .
 C30 C 1.2454(4) 0.72246(17) 0.63540(9) 0.0317(6) Uani 1 1 d . . . . .
 H30 H 1.298685 0.761651 0.625238 0.038 Uiso 1 1 calc R U . . .
 C31 C 0.5387(4) 0.98328(16) -0.16815(9) 0.0307(6) Uani 1 1 d . . . . .
 H31A H 0.482790 0.951351 -0.180257 0.037 Uiso 1 1 calc R U . . .
 H31B H 0.639934 0.951201 -0.162565 0.037 Uiso 1 1 calc R U . . .
 C32 C 0.4001(3) 0.93909(16) -0.04677(9) 0.0295(6) Uani 1 1 d . . . . .
 H32A H 0.298705 0.971009 -0.052211 0.035 Uiso 1 1 calc R U . . .
 H32B H 0.455935 0.970880 -0.034513 0.035 Uiso 1 1 calc R U . . .
 C33 C 0.8004(3) 0.27179(17) 1.10063(9) 0.0294(6) Uani 1 1 d . . . . .
 H33A H 0.901965 0.239753 1.105404 0.035 Uiso 1 1 calc R U . . .
 H33B H 0.744193 0.240761 1.087918 0.035 Uiso 1 1 calc R U . . .
 C34 C 0.6260(4) 0.14300(18) 1.29997(9) 0.0355(7) Uani 1 1 d . . . . .
 H34A H 0.532554 0.181827 1.299393 0.053 Uiso 1 1 calc R U . . .
 H34B H 0.700954 0.160889 1.313547 0.053 Uiso 1 1 calc R U . . .
 H34C H 0.616794 0.091301 1.316661 0.053 Uiso 1 1 calc R U . . .
 C35 C 0.7607(3) 0.71803(17) 0.89113(9) 0.0289(6) Uani 1 1 d . . . . .
 H35A H 0.852779 0.676471 0.893879 0.035 Uiso 1 1 calc R U . . .
 H35B H 0.780291 0.763823 0.901648 0.035 Uiso 1 1 calc R U . . .
 C36 C 0.3331(3) 0.87707(16) 0.03115(9) 0.0297(6) Uani 1 1 d . . . . .
 H36A H 0.231398 0.908790 0.026027 0.036 Uiso 1 1 calc R U . . .
 H36B H 0.388921 0.908867 0.043381 0.036 Uiso 1 1 calc R U . . .
 C37 C 0.6700(4) 0.13507(17) 1.25299(9) 0.0309(6) Uani 1 1 d . . . . .
 H37A H 0.600359 0.110629 1.240809 0.037 Uiso 1 1 calc R U . . .
 H37B H 0.767843 0.098875 1.253732 0.037 Uiso 1 1 calc R U . . .
 C38 C 0.8006(3) 0.34944(16) 1.06765(9) 0.0280(6) Uani 1 1 d . . . . .
 H38A H 0.856938 0.380585 1.080222 0.034 Uiso 1 1 calc R U . . .
 H38B H 0.699142 0.381523 1.062672 0.034 Uiso 1 1 calc R U . . .
 C39 C 0.4709(3) 0.99989(16) -0.12442(9) 0.0296(6) Uani 1 1 d . . . . .
 H39A H 0.370059 1.032552 -0.130000 0.036 Uiso 1 1 calc R U . . .
 H39B H 0.527637 1.031102 -0.112044 0.036 Uiso 1 1 calc R U . . .
 C40 C 0.8426(4) 0.94712(19) 0.58953(10) 0.0358(7) Uani 1 1 d . . . . .
 H40 H 0.921443 0.967814 0.596252 0.043 Uiso 1 1 calc R U . . .
 C41 C 0.6315(3) 0.59409(17) 1.04728(9) 0.0304(6) Uani 1 1 d . . . . .
 H41A H 0.723055 0.552310 1.049247 0.037 Uiso 1 1 calc R U . . .
 H41B H 0.652653 0.639167 1.058160 0.037 Uiso 1 1 calc R U . . .
 C42 C 0.8313(3) 0.77673(17) 0.81310(9) 0.0304(6) Uani 1 1 d . . . . .
 H42A H 0.923593 0.735222 0.817244 0.036 Uiso 1 1 calc R U . . .
 H42B H 0.849067 0.823711 0.822784 0.036 Uiso 1 1 calc R U . . .
 C43 C 0.3338(3) 0.79886(17) 0.06501(9) 0.0302(6) Uani 1 1 d . . . . .
 H43A H 0.277396 0.767246 0.052849 0.036 Uiso 1 1 calc R U . . .
 H43B H 0.435414 0.766969 0.069964 0.036 Uiso 1 1 calc R U . . .
 C44 C 0.5402(4) 1.06009(18) -0.20240(10) 0.0362(7) Uani 1 1 d . . . . .
 H44A H 0.439039 1.092251 -0.208019 0.043 Uiso 1 1 calc R U . . .
 H44B H 0.596378 1.092007 -0.190380 0.043 Uiso 1 1 calc R U . . .
 C45 C 0.2686(4) 0.81413(17) 0.10908(9) 0.0321(6) Uani 1 1 d . . . . .
 H45A H 0.166272 0.844978 0.104206 0.039 Uiso 1 1 calc R U . . .
 H45B H 0.323587 0.846780 0.120915 0.039 Uiso 1 1 calc R U . . .
 C46 C 0.6958(3) 0.65635(17) 0.96902(9) 0.0288(6) Uani 1 1 d . . . . .
 H46A H 0.787273 0.614490 0.971093 0.035 Uiso 1 1 calc R U . . .
 H46B H 0.717102 0.701505 0.979784 0.035 Uiso 1 1 calc R U . . .
 C47 C 1.0716(4) 0.58505(17) 0.75299(9) 0.0312(6) Uani 1 1 d . . . . .
 H47A H 0.971300 0.617154 0.745440 0.037 Uiso 1 1 calc R U . . .
 H47B H 1.127560 0.618801 0.763436 0.037 Uiso 1 1 calc R U . . .
 C48 C 0.9674(3) 0.92041(18) -0.05270(9) 0.0326(6) Uani 1 1 d . . . . .
 H48A H 0.985910 0.965834 -0.041569 0.039 Uiso 1 1 calc R U . . .
 H48B H 1.059957 0.879248 -0.050261 0.039 Uiso 1 1 calc R U . . .
 C49 C 1.0345(4) 0.98500(18) -0.12983(9) 0.0330(6) Uani 1 1 d . . . . .
 H49A H 1.127962 0.944502 -0.127322 0.040 Uiso 1 1 calc R U . . .
 H49B H 1.051131 1.030521 -0.118399 0.040 Uiso 1 1 calc R U . . .
 C50 C 0.6368(4) 0.68740(19) 0.35839(10) 0.0343(6) Uani 1 1 d . . . . .
 H50A H 0.557540 0.734503 0.360338 0.041 Uiso 1 1 calc R U . . .
 H50B H 0.595417 0.651106 0.344929 0.041 Uiso 1 1 calc R U . . .
 C51 C 0.9204(4) 0.94891(17) -0.10136(10) 0.0328(6) Uani 1 1 d . . . . .
 H51A H 0.903807 0.903260 -0.112676 0.039 Uiso 1 1 calc R U . . .
 H51B H 0.826856 0.989338 -0.103781 0.039 Uiso 1 1 calc R U . . .
 C52 C 0.8010(4) 0.9419(2) 0.54884(10) 0.0366(7) Uani 1 1 d . . . . .
 H52 H 0.845395 0.958265 0.522265 0.044 Uiso 1 1 calc R U . . .
 C53 C 1.1445(4) 0.55690(17) 0.71232(9) 0.0344(7) Uani 1 1 d . . . . .
 H53A H 1.241835 0.521787 0.720841 0.041 Uiso 1 1 calc R U . . .
 H53B H 1.085185 0.525013 0.701610 0.041 Uiso 1 1 calc R U . . .
 C54 C 0.7845(4) 0.82317(17) 0.05376(10) 0.0332(6) Uani 1 1 d . . . . .
 H54A H 0.691482 0.864017 0.051069 0.040 Uiso 1 1 calc R U . . .
 H54B H 0.766920 0.777096 0.043076 0.040 Uiso 1 1 calc R U . . .
 C55 C 0.7482(4) 0.6795(2) 0.43379(11) 0.0402(7) Uani 1 1 d . . . . .
 H55 H 0.757235 0.732795 0.430242 0.048 Uiso 1 1 calc R U . . .
 C56 C 0.1400(3) 0.73240(19) 0.33873(9) 0.0335(6) Uani 1 1 d . . . . .
 H56A H 0.061848 0.781849 0.333147 0.040 Uiso 1 1 calc R U . . .
 H56B H 0.092550 0.687193 0.345884 0.040 Uiso 1 1 calc R U . . .
 C57 C 0.9892(4) 1.01384(19) -0.17854(10) 0.0374(7) Uani 1 1 d . . . . .
 H57A H 0.976806 0.967991 -0.190457 0.045 Uiso 1 1 calc R U . . .
 H57B H 0.894049 1.052948 -0.181145 0.045 Uiso 1 1 calc R U . . .
 C58 C 0.6481(4) 0.70354(18) 0.20966(10) 0.0357(7) Uani 1 1 d . . . . .
 H58A H 0.556285 0.745257 0.207148 0.043 Uiso 1 1 calc R U . . .
 H58B H 0.627858 0.658033 0.199007 0.043 Uiso 1 1 calc R U . . .
 C59 C 0.4997(4) 0.4670(2) 1.20295(9) 0.0368(7) Uani 1 1 d . . . . .
 H59A H 0.520860 0.511148 1.214737 0.044 Uiso 1 1 calc R U . . .
 H59B H 0.590647 0.424773 1.204927 0.044 Uiso 1 1 calc R U . . .
 C60 C 0.8994(3) 0.85777(18) 0.02475(9) 0.0324(6) Uani 1 1 d . . . . .
 H60A H 0.992086 0.816693 0.027246 0.039 Uiso 1 1 calc R U . . .
 H60B H 0.917767 0.903430 0.035676 0.039 Uiso 1 1 calc R U . . .
 C61 C 0.8319(4) 0.79624(18) 0.10235(10) 0.0341(6) Uani 1 1 d . . . . .
 H61A H 0.924308 0.754957 0.105051 0.041 Uiso 1 1 calc R U . . .
 H61B H 0.850616 0.842171 0.112914 0.041 Uiso 1 1 calc R U . . .
 C62 C 0.8521(3) 0.88568(17) -0.02386(10) 0.0325(6) Uani 1 1 d . . . . .
 H62A H 0.759320 0.926710 -0.026390 0.039 Uiso 1 1 calc R U . . .
 H62B H 0.833980 0.840012 -0.034846 0.039 Uiso 1 1 calc R U . . .
 C63 C 0.7170(4) 0.76264(17) 0.13144(10) 0.0332(6) Uani 1 1 d . . . . .
 H63A H 0.699291 0.716232 0.121130 0.040 Uiso 1 1 calc R U . . .
 H63B H 0.624134 0.803649 0.128406 0.040 Uiso 1 1 calc R U . . .
 C64 C 0.7576(4) 0.71409(19) 0.32943(10) 0.0342(6) Uani 1 1 d . . . . .
 H64A H 0.843604 0.668803 0.331354 0.041 Uiso 1 1 calc R U . . .
 H64B H 0.787543 0.757035 0.340179 0.041 Uiso 1 1 calc R U . . .
 C65 C 0.6953(4) 0.67585(18) 0.25817(10) 0.0367(7) Uani 1 1 d . . . . .
 H65A H 0.791518 0.637704 0.260429 0.044 Uiso 1 1 calc R U . . .
 H65B H 0.624555 0.647315 0.273645 0.044 Uiso 1 1 calc R U . . .
 C66 C 1.0835(5) 0.7438(2) 0.56724(10) 0.0466(8) Uani 1 1 d . . . . .
 H66A H 1.147702 0.717944 0.546747 0.070 Uiso 1 1 calc R U . . .
 H66B H 1.084853 0.800227 0.562129 0.070 Uiso 1 1 calc R U . . .
 H66C H 0.983878 0.738787 0.563170 0.070 Uiso 1 1 calc R U . . .
 C67 C 0.7058(4) 0.74454(17) 0.28118(10) 0.0347(6) Uani 1 1 d . . . . .
 H67A H 0.609023 0.781945 0.279906 0.042 Uiso 1 1 calc R U . . .
 H67B H 0.774804 0.774063 0.265459 0.042 Uiso 1 1 calc R U . . .
 C68 C 0.7633(4) 0.73680(18) 0.18014(10) 0.0343(6) Uani 1 1 d . . . . .
 H68A H 0.781862 0.783127 0.190336 0.041 Uiso 1 1 calc R U . . .
 H68B H 0.855870 0.695541 0.183145 0.041 Uiso 1 1 calc R U . . .
 C69 C 0.7866(4) 0.6213(2) 0.46968(11) 0.0419(8) Uani 1 1 d . . . . .
 H69 H 0.826745 0.626811 0.495869 0.050 Uiso 1 1 calc R U . . .
 C70 C 0.2724(4) 0.73666(19) 0.14298(10) 0.0389(7) Uani 1 1 d . . . . .
 H70A H 0.374168 0.704784 0.147281 0.047 Uiso 1 1 calc R U . . .
 H70B H 0.214106 0.704820 0.131792 0.047 Uiso 1 1 calc R U . . .
 C71 C 0.6079(4) 1.0427(2) -0.24598(11) 0.0461(8) Uani 1 1 d . . . . .
 H71A H 0.620894 1.092288 -0.264380 0.069 Uiso 1 1 calc R U . . .
 H71B H 0.542885 1.020129 -0.260769 0.069 Uiso 1 1 calc R U . . .
 H71C H 0.702737 1.004795 -0.240269 0.069 Uiso 1 1 calc R U . . .
 C72 C 1.1023(4) 1.0524(2) -0.20566(10) 0.0435(8) Uani 1 1 d . . . . .
 H72A H 1.071133 1.067215 -0.236205 0.065 Uiso 1 1 calc R U . . .
 H72B H 1.197441 1.014492 -0.202613 0.065 Uiso 1 1 calc R U . . .
 H72C H 1.110094 1.100084 -0.195317 0.065 Uiso 1 1 calc R U . . .
 C73 C 0.2264(4) 0.7259(2) 0.29640(10) 0.0388(7) Uani 1 1 d . . . . .
 H73A H 0.324434 0.690515 0.303363 0.047 Uiso 1 1 calc R U . . .
 H73B H 0.238353 0.779094 0.281762 0.047 Uiso 1 1 calc R U . . .
 C74 C 0.3811(4) 0.4333(2) 1.23096(10) 0.0410(7) Uani 1 1 d . . . . .
 H74A H 0.363035 0.387995 1.220245 0.062 Uiso 1 1 calc R U . . .
 H74B H 0.290717 0.474812 1.229006 0.062 Uiso 1 1 calc R U . . .
 H74C H 0.415228 0.415924 1.261230 0.062 Uiso 1 1 calc R U . . .
 C75 C 0.6039(4) 0.8859(3) 0.51919(12) 0.0539(10) Uani 1 1 d . . . . .
 H75A H 0.649227 0.831058 0.516669 0.081 Uiso 1 1 calc R U . . .
 H75B H 0.611498 0.921875 0.491625 0.081 Uiso 1 1 calc R U . . .
 H75C H 0.501026 0.890314 0.526321 0.081 Uiso 1 1 calc R U . . .
 C76 C 0.3504(4) 0.8229(2) 0.46013(11) 0.0420(8) Uani 1 1 d . . . . .
 H76A H 0.385621 0.867635 0.443382 0.063 Uiso 1 1 calc R U . . .
 H76B H 0.424367 0.791373 0.481964 0.063 Uiso 1 1 calc R U . . .
 H76C H 0.260187 0.843145 0.474536 0.063 Uiso 1 1 calc R U . . .
 C77 C 0.2103(4) 0.7544(2) 0.18797(11) 0.0424(7) Uani 1 1 d . . . . .
 H77A H 0.267672 0.787017 0.198908 0.051 Uiso 1 1 calc R U . . .
 H77B H 0.108109 0.785624 0.183719 0.051 Uiso 1 1 calc R U . . .
 C78 C 0.1403(4) 0.6913(2) 0.26535(10) 0.0448(8) Uani 1 1 d . . . . .
 H78A H 0.123494 0.640020 0.281387 0.054 Uiso 1 1 calc R U . . .
 H78B H 0.043643 0.728271 0.258315 0.054 Uiso 1 1 calc R U . . .
 C79 C 0.7864(5) 0.4726(2) 0.49087(12) 0.0538(9) Uani 1 1 d . . . . .
 H79A H 0.741027 0.436662 0.479002 0.081 Uiso 1 1 calc R U . . .
 H79B H 0.746172 0.478420 0.519350 0.081 Uiso 1 1 calc R U . . .
 H79C H 0.891933 0.450676 0.493832 0.081 Uiso 1 1 calc R U . . .
 C80 C 0.2161(4) 0.6775(2) 0.22207(11) 0.0446(8) Uani 1 1 d . . . . .
 H80A H 0.319397 0.649546 0.228519 0.054 Uiso 1 1 calc R U . . .
 H80B H 0.169160 0.642242 0.209486 0.054 Uiso 1 1 calc R U . . .


_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
 Br1 Mn2 2.5231(5) . ?
 Br2 Mn2 2.5277(5) . ?
 Br3 Mn2 2.5008(5) . ?
 Br4 Mn1 2.4918(5) . ?
 Br5 Mn1 2.5347(6) . ?
 Br6 Mn2 2.4923(6) . ?
 Br7 Mn1 2.4741(5) . ?
 Br8 Mn1 2.4994(6) . ?
 N1 C7 1.317(4) . ?
 N1 C26 1.475(3) . ?
 N1 C40 1.373(4) . ?
 N2 C1 1.316(4) . ?
 N2 C24 1.382(4) . ?
 N2 C53 1.464(3) . ?
 N3 C1 1.327(4) . ?
 N3 C30 1.374(4) . ?
 N3 C66 1.470(4) . ?
 N4 C10 1.330(4) . ?
 N4 C28 1.376(4) . ?
 N4 C56 1.472(4) . ?
 N5 C7 1.330(4) . ?
 N5 C52 1.370(4) . ?
 N5 C75 1.469(4) . ?
 N6 C12 1.333(4) . ?
 N6 C50 1.462(4) . ?
 N6 C55 1.377(4) . ?
 N7 C10 1.321(4) . ?
 N7 C20 1.373(4) . ?
 N7 C76 1.472(3) . ?
 N8 C12 1.331(4) . ?
 N8 C69 1.374(4) . ?
 N8 C79 1.457(4) . ?
 C1 H1 0.9300 . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 C4 1.530(4) . ?
 C2 C37 1.525(4) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 C16 1.531(4) . ?
 C3 C41 1.518(4) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C6 1.516(4) . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C5 C8 1.524(4) . ?
 C5 C27 1.523(4) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C6 C33 1.525(4) . ?
 C7 H7 0.9300 . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C8 C15 1.532(4) . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C9 C23 1.531(4) . ?
 C9 C42 1.524(4) . ?
 C10 H10 0.9300 . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C11 C32 1.525(4) . ?
 C11 C39 1.528(4) . ?
 C12 H12 0.9300 . ?
 C13 H13A 0.9700 . ?
 C13 H13B 0.9700 . ?
 C13 C35 1.531(4) . ?
 C13 C42 1.518(4) . ?
 C14 H14A 0.9700 . ?
 C14 H14B 0.9700 . ?
 C14 C41 1.529(4) . ?
 C14 C46 1.523(4) . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C15 C47 1.522(4) . ?
 C16 H16A 0.9700 . ?
 C16 H16B 0.9700 . ?
 C16 C21 1.525(4) . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C17 C32 1.526(4) . ?
 C17 C36 1.527(4) . ?
 C18 H18A 0.9700 . ?
 C18 H18B 0.9700 . ?
 C18 C22 1.527(3) . ?
 C18 C27 1.530(4) . ?
 C19 H19A 0.9700 . ?
 C19 H19B 0.9700 . ?
 C19 C23 1.524(4) . ?
 C19 C26 1.528(4) . ?
 C20 H20 0.9300 . ?
 C20 C28 1.342(4) . ?
 C21 H21A 0.9700 . ?
 C21 H21B 0.9700 . ?
 C21 C59 1.519(4) . ?
 C22 H22A 0.9700 . ?
 C22 H22B 0.9700 . ?
 C22 C29 1.517(4) . ?
 C23 H23A 0.9700 . ?
 C23 H23B 0.9700 . ?
 C24 H24 0.9300 . ?
 C24 C30 1.352(4) . ?
 C25 H25A 0.9700 . ?
 C25 H25B 0.9700 . ?
 C25 C35 1.515(4) . ?
 C25 C46 1.527(4) . ?
 C26 H26A 0.9700 . ?
 C26 H26B 0.9700 . ?
 C27 H27A 0.9700 . ?
 C27 H27B 0.9700 . ?
 C28 H28 0.9300 . ?
 C29 H29A 0.9700 . ?
 C29 H29B 0.9700 . ?
 C29 C38 1.530(4) . ?
 C30 H30 0.9300 . ?
 C31 H31A 0.9700 . ?
 C31 H31B 0.9700 . ?
 C31 C39 1.524(4) . ?
 C31 C44 1.526(4) . ?
 C32 H32A 0.9700 . ?
 C32 H32B 0.9700 . ?
 C33 H33A 0.9700 . ?
 C33 H33B 0.9700 . ?
 C33 C38 1.514(4) . ?
 C34 H34A 0.9600 . ?
 C34 H34B 0.9600 . ?
 C34 H34C 0.9600 . ?
 C34 C37 1.520(4) . ?
 C35 H35A 0.9700 . ?
 C35 H35B 0.9700 . ?
 C36 H36A 0.9700 . ?
 C36 H36B 0.9700 . ?
 C36 C43 1.534(4) . ?
 C37 H37A 0.9700 . ?
 C37 H37B 0.9700 . ?
 C38 H38A 0.9700 . ?
 C38 H38B 0.9700 . ?
 C39 H39A 0.9700 . ?
 C39 H39B 0.9700 . ?
 C40 H40 0.9300 . ?
 C40 C52 1.350(4) . ?
 C41 H41A 0.9700 . ?
 C41 H41B 0.9700 . ?
 C42 H42A 0.9700 . ?
 C42 H42B 0.9700 . ?
 C43 H43A 0.9700 . ?
 C43 H43B 0.9700 . ?
 C43 C45 1.519(4) . ?
 C44 H44A 0.9700 . ?
 C44 H44B 0.9700 . ?
 C44 C71 1.523(4) . ?
 C45 H45A 0.9700 . ?
 C45 H45B 0.9700 . ?
 C45 C70 1.520(4) . ?
 C46 H46A 0.9700 . ?
 C46 H46B 0.9700 . ?
 C47 H47A 0.9700 . ?
 C47 H47B 0.9700 . ?
 C47 C53 1.520(4) . ?
 C48 H48A 0.9700 . ?
 C48 H48B 0.9700 . ?
 C48 C51 1.525(4) . ?
 C48 C62 1.525(4) . ?
 C49 H49A 0.9700 . ?
 C49 H49B 0.9700 . ?
 C49 C51 1.522(4) . ?
 C49 C57 1.523(4) . ?
 C50 H50A 0.9700 . ?
 C50 H50B 0.9700 . ?
 C50 C64 1.511(4) . ?
 C51 H51A 0.9700 . ?
 C51 H51B 0.9700 . ?
 C52 H52 0.9300 . ?
 C53 H53A 0.9700 . ?
 C53 H53B 0.9700 . ?
 C54 H54A 0.9700 . ?
 C54 H54B 0.9700 . ?
 C54 C60 1.524(4) . ?
 C54 C61 1.523(4) . ?
 C55 H55 0.9300 . ?
 C55 C69 1.331(5) . ?
 C56 H56A 0.9700 . ?
 C56 H56B 0.9700 . ?
 C56 C73 1.522(4) . ?
 C57 H57A 0.9700 . ?
 C57 H57B 0.9700 . ?
 C57 C72 1.516(5) . ?
 C58 H58A 0.9700 . ?
 C58 H58B 0.9700 . ?
 C58 C65 1.521(4) . ?
 C58 C68 1.524(4) . ?
 C59 H59A 0.9700 . ?
 C59 H59B 0.9700 . ?
 C59 C74 1.529(4) . ?
 C60 H60A 0.9700 . ?
 C60 H60B 0.9700 . ?
 C60 C62 1.524(4) . ?
 C61 H61A 0.9700 . ?
 C61 H61B 0.9700 . ?
 C61 C63 1.517(4) . ?
 C62 H62A 0.9700 . ?
 C62 H62B 0.9700 . ?
 C63 H63A 0.9700 . ?
 C63 H63B 0.9700 . ?
 C63 C68 1.523(4) . ?
 C64 H64A 0.9700 . ?
 C64 H64B 0.9700 . ?
 C64 C67 1.527(4) . ?
 C65 H65A 0.9700 . ?
 C65 H65B 0.9700 . ?
 C65 C67 1.525(4) . ?
 C66 H66A 0.9600 . ?
 C66 H66B 0.9600 . ?
 C66 H66C 0.9600 . ?
 C67 H67A 0.9700 . ?
 C67 H67B 0.9700 . ?
 C68 H68A 0.9700 . ?
 C68 H68B 0.9700 . ?
 C69 H69 0.9300 . ?
 C70 H70A 0.9700 . ?
 C70 H70B 0.9700 . ?
 C70 C77 1.549(4) . ?
 C71 H71A 0.9600 . ?
 C71 H71B 0.9600 . ?
 C71 H71C 0.9600 . ?
 C72 H72A 0.9600 . ?
 C72 H72B 0.9600 . ?
 C72 H72C 0.9600 . ?
 C73 H73A 0.9700 . ?
 C73 H73B 0.9700 . ?
 C73 C78 1.553(5) . ?
 C74 H74A 0.9600 . ?
 C74 H74B 0.9600 . ?
 C74 H74C 0.9600 . ?
 C75 H75A 0.9600 . ?
 C75 H75B 0.9600 . ?
 C75 H75C 0.9600 . ?
 C76 H76A 0.9600 . ?
 C76 H76B 0.9600 . ?
 C76 H76C 0.9600 . ?
 C77 H77A 0.9700 . ?
 C77 H77B 0.9700 . ?
 C77 C80 1.513(5) . ?
 C78 H78A 0.9700 . ?
 C78 H78B 0.9700 . ?
 C78 C80 1.527(4) . ?
 C79 H79A 0.9600 . ?
 C79 H79B 0.9600 . ?
 C79 H79C 0.9600 . ?
 C80 H80A 0.9700 . ?
 C80 H80B 0.9700 . ?

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
 Br4 Mn1 Br5 110.11(2) . . ?
 Br4 Mn1 Br8 103.03(2) . . ?
 Br7 Mn1 Br4 115.25(2) . . ?
 Br7 Mn1 Br5 106.91(2) . . ?
 Br7 Mn1 Br8 112.04(2) . . ?
 Br8 Mn1 Br5 109.44(2) . . ?
 Br1 Mn2 Br2 105.434(18) . . ?
 Br3 Mn2 Br1 109.078(18) . . ?
 Br3 Mn2 Br2 108.79(2) . . ?
 Br6 Mn2 Br1 111.83(2) . . ?
 Br6 Mn2 Br2 109.965(19) . . ?
 Br6 Mn2 Br3 111.529(19) . . ?
 C7 N1 C26 125.9(2) . . ?
 C7 N1 C40 108.5(2) . . ?
 C40 N1 C26 125.5(2) . . ?
 C1 N2 C24 108.1(2) . . ?
 C1 N2 C53 125.6(3) . . ?
 C24 N2 C53 126.2(3) . . ?
 C1 N3 C30 108.6(2) . . ?
 C1 N3 C66 125.6(3) . . ?
 C30 N3 C66 125.7(3) . . ?
 C10 N4 C28 108.3(2) . . ?
 C10 N4 C56 127.3(3) . . ?
 C28 N4 C56 124.2(2) . . ?
 C7 N5 C52 108.7(2) . . ?
 C7 N5 C75 125.5(3) . . ?
 C52 N5 C75 125.7(3) . . ?
 C12 N6 C50 125.0(2) . . ?
 C12 N6 C55 108.3(3) . . ?
 C55 N6 C50 126.7(3) . . ?
 C10 N7 C20 109.0(2) . . ?
 C10 N7 C76 126.0(3) . . ?
 C20 N7 C76 124.7(3) . . ?
 C12 N8 C69 108.2(3) . . ?
 C12 N8 C79 125.6(3) . . ?
 C69 N8 C79 126.2(3) . . ?
 N2 C1 N3 109.4(3) . . ?
 N2 C1 H1 125.3 . . ?
 N3 C1 H1 125.3 . . ?
 H2A C2 H2B 107.8 . . ?
 C4 C2 H2A 109.1 . . ?
 C4 C2 H2B 109.1 . . ?
 C37 C2 H2A 109.1 . . ?
 C37 C2 H2B 109.1 . . ?
 C37 C2 C4 112.5(2) . . ?
 H3A C3 H3B 107.7 . . ?
 C16 C3 H3A 108.8 . . ?
 C16 C3 H3B 108.8 . . ?
 C41 C3 H3A 108.8 . . ?
 C41 C3 H3B 108.8 . . ?
 C41 C3 C16 113.9(2) . . ?
 C2 C4 H4A 108.7 . . ?
 C2 C4 H4B 108.7 . . ?
 H4A C4 H4B 107.6 . . ?
 C6 C4 C2 114.3(2) . . ?
 C6 C4 H4A 108.7 . . ?
 C6 C4 H4B 108.7 . . ?
 H5A C5 H5B 107.6 . . ?
 C8 C5 H5A 108.7 . . ?
 C8 C5 H5B 108.7 . . ?
 C27 C5 H5A 108.7 . . ?
 C27 C5 H5B 108.7 . . ?
 C27 C5 C8 114.2(2) . . ?
 C4 C6 H6A 109.0 . . ?
 C4 C6 H6B 109.0 . . ?
 C4 C6 C33 112.9(2) . . ?
 H6A C6 H6B 107.8 . . ?
 C33 C6 H6A 109.0 . . ?
 C33 C6 H6B 109.0 . . ?
 N1 C7 N5 108.8(3) . . ?
 N1 C7 H7 125.6 . . ?
 N5 C7 H7 125.6 . . ?
 C5 C8 H8A 109.2 . . ?
 C5 C8 H8B 109.2 . . ?
 C5 C8 C15 112.0(2) . . ?
 H8A C8 H8B 107.9 . . ?
 C15 C8 H8A 109.2 . . ?
 C15 C8 H8B 109.2 . . ?
 H9A C9 H9B 107.9 . . ?
 C23 C9 H9A 109.3 . . ?
 C23 C9 H9B 109.3 . . ?
 C42 C9 H9A 109.3 . . ?
 C42 C9 H9B 109.3 . . ?
 C42 C9 C23 111.8(2) . . ?
 N4 C10 H10 125.8 . . ?
 N7 C10 N4 108.5(3) . . ?
 N7 C10 H10 125.8 . . ?
 H11A C11 H11B 107.7 . . ?
 C32 C11 H11A 108.9 . . ?
 C32 C11 H11B 108.9 . . ?
 C32 C11 C39 113.3(2) . . ?
 C39 C11 H11A 108.9 . . ?
 C39 C11 H11B 108.9 . . ?
 N6 C12 H12 125.8 . . ?
 N8 C12 N6 108.4(2) . . ?
 N8 C12 H12 125.8 . . ?
 H13A C13 H13B 107.7 . . ?
 C35 C13 H13A 108.9 . . ?
 C35 C13 H13B 108.9 . . ?
 C42 C13 H13A 108.9 . . ?
 C42 C13 H13B 108.9 . . ?
 C42 C13 C35 113.5(2) . . ?
 H14A C14 H14B 107.7 . . ?
 C41 C14 H14A 108.8 . . ?
 C41 C14 H14B 108.8 . . ?
 C46 C14 H14A 108.8 . . ?
 C46 C14 H14B 108.8 . . ?
 C46 C14 C41 113.7(2) . . ?
 C8 C15 H15A 108.7 . . ?
 C8 C15 H15B 108.7 . . ?
 H15A C15 H15B 107.6 . . ?
 C47 C15 C8 114.3(2) . . ?
 C47 C15 H15A 108.7 . . ?
 C47 C15 H15B 108.7 . . ?
 C3 C16 H16A 108.9 . . ?
 C3 C16 H16B 108.9 . . ?
 H16A C16 H16B 107.7 . . ?
 C21 C16 C3 113.4(2) . . ?
 C21 C16 H16A 108.9 . . ?
 C21 C16 H16B 108.9 . . ?
 H17A C17 H17B 107.7 . . ?
 C32 C17 H17A 108.9 . . ?
 C32 C17 H17B 108.9 . . ?
 C32 C17 C36 113.5(2) . . ?
 C36 C17 H17A 108.9 . . ?
 C36 C17 H17B 108.9 . . ?
 H18A C18 H18B 107.7 . . ?
 C22 C18 H18A 108.8 . . ?
 C22 C18 H18B 108.8 . . ?
 C22 C18 C27 114.0(2) . . ?
 C27 C18 H18A 108.8 . . ?
 C27 C18 H18B 108.8 . . ?
 H19A C19 H19B 107.8 . . ?
 C23 C19 H19A 109.0 . . ?
 C23 C19 H19B 109.0 . . ?
 C23 C19 C26 112.9(2) . . ?
 C26 C19 H19A 109.0 . . ?
 C26 C19 H19B 109.0 . . ?
 N7 C20 H20 126.5 . . ?
 C28 C20 N7 106.9(3) . . ?
 C28 C20 H20 126.5 . . ?
 C16 C21 H21A 108.7 . . ?
 C16 C21 H21B 108.7 . . ?
 H21A C21 H21B 107.6 . . ?
 C59 C21 C16 114.1(2) . . ?
 C59 C21 H21A 108.7 . . ?
 C59 C21 H21B 108.7 . . ?
 C18 C22 H22A 108.9 . . ?
 C18 C22 H22B 108.9 . . ?
 H22A C22 H22B 107.8 . . ?
 C29 C22 C18 113.2(2) . . ?
 C29 C22 H22A 108.9 . . ?
 C29 C22 H22B 108.9 . . ?
 C9 C23 H23A 108.4 . . ?
 C9 C23 H23B 108.4 . . ?
 C19 C23 C9 115.4(2) . . ?
 C19 C23 H23A 108.4 . . ?
 C19 C23 H23B 108.4 . . ?
 H23A C23 H23B 107.5 . . ?
 N2 C24 H24 126.4 . . ?
 C30 C24 N2 107.3(3) . . ?
 C30 C24 H24 126.4 . . ?
 H25A C25 H25B 107.7 . . ?
 C35 C25 H25A 108.9 . . ?
 C35 C25 H25B 108.9 . . ?
 C35 C25 C46 113.5(2) . . ?
 C46 C25 H25A 108.9 . . ?
 C46 C25 H25B 108.9 . . ?
 N1 C26 C19 110.7(2) . . ?
 N1 C26 H26A 109.5 . . ?
 N1 C26 H26B 109.5 . . ?
 C19 C26 H26A 109.5 . . ?
 C19 C26 H26B 109.5 . . ?
 H26A C26 H26B 108.1 . . ?
 C5 C27 C18 112.7(2) . . ?
 C5 C27 H27A 109.1 . . ?
 C5 C27 H27B 109.1 . . ?
 C18 C27 H27A 109.1 . . ?
 C18 C27 H27B 109.1 . . ?
 H27A C27 H27B 107.8 . . ?
 N4 C28 H28 126.3 . . ?
 C20 C28 N4 107.3(3) . . ?
 C20 C28 H28 126.3 . . ?
 C22 C29 H29A 108.8 . . ?
 C22 C29 H29B 108.8 . . ?
 C22 C29 C38 113.9(2) . . ?
 H29A C29 H29B 107.7 . . ?
 C38 C29 H29A 108.8 . . ?
 C38 C29 H29B 108.8 . . ?
 N3 C30 H30 126.7 . . ?
 C24 C30 N3 106.7(3) . . ?
 C24 C30 H30 126.7 . . ?
 H31A C31 H31B 107.7 . . ?
 C39 C31 H31A 108.8 . . ?
 C39 C31 H31B 108.8 . . ?
 C39 C31 C44 113.6(2) . . ?
 C44 C31 H31A 108.8 . . ?
 C44 C31 H31B 108.8 . . ?
 C11 C32 C17 112.9(2) . . ?
 C11 C32 H32A 109.0 . . ?
 C11 C32 H32B 109.0 . . ?
 C17 C32 H32A 109.0 . . ?
 C17 C32 H32B 109.0 . . ?
 H32A C32 H32B 107.8 . . ?
 C6 C33 H33A 108.6 . . ?
 C6 C33 H33B 108.6 . . ?
 H33A C33 H33B 107.6 . . ?
 C38 C33 C6 114.5(2) . . ?
 C38 C33 H33A 108.6 . . ?
 C38 C33 H33B 108.6 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C37 C34 H34A 109.5 . . ?
 C37 C34 H34B 109.5 . . ?
 C37 C34 H34C 109.5 . . ?
 C13 C35 H35A 108.7 . . ?
 C13 C35 H35B 108.7 . . ?
 C25 C35 C13 114.2(2) . . ?
 C25 C35 H35A 108.7 . . ?
 C25 C35 H35B 108.7 . . ?
 H35A C35 H35B 107.6 . . ?
 C17 C36 H36A 108.9 . . ?
 C17 C36 H36B 108.9 . . ?
 C17 C36 C43 113.2(2) . . ?
 H36A C36 H36B 107.8 . . ?
 C43 C36 H36A 108.9 . . ?
 C43 C36 H36B 108.9 . . ?
 C2 C37 H37A 108.9 . . ?
 C2 C37 H37B 108.9 . . ?
 C34 C37 C2 113.4(2) . . ?
 C34 C37 H37A 108.9 . . ?
 C34 C37 H37B 108.9 . . ?
 H37A C37 H37B 107.7 . . ?
 C29 C38 H38A 108.9 . . ?
 C29 C38 H38B 108.9 . . ?
 C33 C38 C29 113.5(2) . . ?
 C33 C38 H38A 108.9 . . ?
 C33 C38 H38B 108.9 . . ?
 H38A C38 H38B 107.7 . . ?
 C11 C39 H39A 108.9 . . ?
 C11 C39 H39B 108.9 . . ?
 C31 C39 C11 113.2(2) . . ?
 C31 C39 H39A 108.9 . . ?
 C31 C39 H39B 108.9 . . ?
 H39A C39 H39B 107.7 . . ?
 N1 C40 H40 126.3 . . ?
 C52 C40 N1 107.4(3) . . ?
 C52 C40 H40 126.3 . . ?
 C3 C41 C14 113.5(2) . . ?
 C3 C41 H41A 108.9 . . ?
 C3 C41 H41B 108.9 . . ?
 C14 C41 H41A 108.9 . . ?
 C14 C41 H41B 108.9 . . ?
 H41A C41 H41B 107.7 . . ?
 C9 C42 H42A 108.7 . . ?
 C9 C42 H42B 108.7 . . ?
 C13 C42 C9 114.4(2) . . ?
 C13 C42 H42A 108.7 . . ?
 C13 C42 H42B 108.7 . . ?
 H42A C42 H42B 107.6 . . ?
 C36 C43 H43A 108.9 . . ?
 C36 C43 H43B 108.9 . . ?
 H43A C43 H43B 107.7 . . ?
 C45 C43 C36 113.3(2) . . ?
 C45 C43 H43A 108.9 . . ?
 C45 C43 H43B 108.9 . . ?
 C31 C44 H44A 109.0 . . ?
 C31 C44 H44B 109.0 . . ?
 H44A C44 H44B 107.8 . . ?
 C71 C44 C31 113.1(3) . . ?
 C71 C44 H44A 109.0 . . ?
 C71 C44 H44B 109.0 . . ?
 C43 C45 H45A 108.9 . . ?
 C43 C45 H45B 108.9 . . ?
 C43 C45 C70 113.3(2) . . ?
 H45A C45 H45B 107.7 . . ?
 C70 C45 H45A 108.9 . . ?
 C70 C45 H45B 108.9 . . ?
 C14 C46 C25 113.8(2) . . ?
 C14 C46 H46A 108.8 . . ?
 C14 C46 H46B 108.8 . . ?
 C25 C46 H46A 108.8 . . ?
 C25 C46 H46B 108.8 . . ?
 H46A C46 H46B 107.7 . . ?
 C15 C47 H47A 109.7 . . ?
 C15 C47 H47B 109.7 . . ?
 H47A C47 H47B 108.2 . . ?
 C53 C47 C15 109.6(2) . . ?
 C53 C47 H47A 109.7 . . ?
 C53 C47 H47B 109.7 . . ?
 H48A C48 H48B 107.7 . . ?
 C51 C48 H48A 108.9 . . ?
 C51 C48 H48B 108.9 . . ?
 C51 C48 C62 113.5(2) . . ?
 C62 C48 H48A 108.9 . . ?
 C62 C48 H48B 108.9 . . ?
 H49A C49 H49B 107.6 . . ?
 C51 C49 H49A 108.8 . . ?
 C51 C49 H49B 108.8 . . ?
 C51 C49 C57 114.0(3) . . ?
 C57 C49 H49A 108.8 . . ?
 C57 C49 H49B 108.8 . . ?
 N6 C50 H50A 109.2 . . ?
 N6 C50 H50B 109.2 . . ?
 N6 C50 C64 112.0(3) . . ?
 H50A C50 H50B 107.9 . . ?
 C64 C50 H50A 109.2 . . ?
 C64 C50 H50B 109.2 . . ?
 C48 C51 H51A 108.9 . . ?
 C48 C51 H51B 108.9 . . ?
 C49 C51 C48 113.3(2) . . ?
 C49 C51 H51A 108.9 . . ?
 C49 C51 H51B 108.9 . . ?
 H51A C51 H51B 107.7 . . ?
 N5 C52 H52 126.7 . . ?
 C40 C52 N5 106.6(3) . . ?
 C40 C52 H52 126.7 . . ?
 N2 C53 C47 114.0(2) . . ?
 N2 C53 H53A 108.8 . . ?
 N2 C53 H53B 108.8 . . ?
 C47 C53 H53A 108.8 . . ?
 C47 C53 H53B 108.8 . . ?
 H53A C53 H53B 107.7 . . ?
 H54A C54 H54B 107.8 . . ?
 C60 C54 H54A 108.9 . . ?
 C60 C54 H54B 108.9 . . ?
 C61 C54 H54A 108.9 . . ?
 C61 C54 H54B 108.9 . . ?
 C61 C54 C60 113.2(3) . . ?
 N6 C55 H55 126.4 . . ?
 C69 C55 N6 107.3(3) . . ?
 C69 C55 H55 126.4 . . ?
 N4 C56 H56A 108.4 . . ?
 N4 C56 H56B 108.4 . . ?
 N4 C56 C73 115.4(3) . . ?
 H56A C56 H56B 107.5 . . ?
 C73 C56 H56A 108.4 . . ?
 C73 C56 H56B 108.4 . . ?
 C49 C57 H57A 109.1 . . ?
 C49 C57 H57B 109.1 . . ?
 H57A C57 H57B 107.8 . . ?
 C72 C57 C49 112.7(3) . . ?
 C72 C57 H57A 109.1 . . ?
 C72 C57 H57B 109.1 . . ?
 H58A C58 H58B 107.6 . . ?
 C65 C58 H58A 108.8 . . ?
 C65 C58 H58B 108.8 . . ?
 C65 C58 C68 114.0(3) . . ?
 C68 C58 H58A 108.8 . . ?
 C68 C58 H58B 108.8 . . ?
 C21 C59 H59A 109.1 . . ?
 C21 C59 H59B 109.1 . . ?
 C21 C59 C74 112.3(3) . . ?
 H59A C59 H59B 107.9 . . ?
 C74 C59 H59A 109.1 . . ?
 C74 C59 H59B 109.1 . . ?
 C54 C60 H60A 108.9 . . ?
 C54 C60 H60B 108.9 . . ?
 C54 C60 C62 113.5(3) . . ?
 H60A C60 H60B 107.7 . . ?
 C62 C60 H60A 108.9 . . ?
 C62 C60 H60B 108.9 . . ?
 C54 C61 H61A 108.9 . . ?
 C54 C61 H61B 108.9 . . ?
 H61A C61 H61B 107.7 . . ?
 C63 C61 C54 113.4(3) . . ?
 C63 C61 H61A 108.9 . . ?
 C63 C61 H61B 108.9 . . ?
 C48 C62 H62A 108.9 . . ?
 C48 C62 H62B 108.9 . . ?
 C60 C62 C48 113.2(2) . . ?
 C60 C62 H62A 108.9 . . ?
 C60 C62 H62B 108.9 . . ?
 H62A C62 H62B 107.7 . . ?
 C61 C63 H63A 108.9 . . ?
 C61 C63 H63B 108.9 . . ?
 C61 C63 C68 113.4(3) . . ?
 H63A C63 H63B 107.7 . . ?
 C68 C63 H63A 108.9 . . ?
 C68 C63 H63B 108.9 . . ?
 C50 C64 H64A 109.2 . . ?
 C50 C64 H64B 109.2 . . ?
 C50 C64 C67 111.9(3) . . ?
 H64A C64 H64B 107.9 . . ?
 C67 C64 H64A 109.2 . . ?
 C67 C64 H64B 109.2 . . ?
 C58 C65 H65A 108.7 . . ?
 C58 C65 H65B 108.7 . . ?
 C58 C65 C67 114.2(2) . . ?
 H65A C65 H65B 107.6 . . ?
 C67 C65 H65A 108.7 . . ?
 C67 C65 H65B 108.7 . . ?
 N3 C66 H66A 109.5 . . ?
 N3 C66 H66B 109.5 . . ?
 N3 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C64 C67 H67A 109.1 . . ?
 C64 C67 H67B 109.1 . . ?
 C65 C67 C64 112.6(2) . . ?
 C65 C67 H67A 109.1 . . ?
 C65 C67 H67B 109.1 . . ?
 H67A C67 H67B 107.8 . . ?
 C58 C68 H68A 108.8 . . ?
 C58 C68 H68B 108.8 . . ?
 C63 C68 C58 113.8(3) . . ?
 C63 C68 H68A 108.8 . . ?
 C63 C68 H68B 108.8 . . ?
 H68A C68 H68B 107.7 . . ?
 N8 C69 H69 126.1 . . ?
 C55 C69 N8 107.8(3) . . ?
 C55 C69 H69 126.1 . . ?
 C45 C70 H70A 109.2 . . ?
 C45 C70 H70B 109.2 . . ?
 C45 C70 C77 112.0(3) . . ?
 H70A C70 H70B 107.9 . . ?
 C77 C70 H70A 109.2 . . ?
 C77 C70 H70B 109.2 . . ?
 C44 C71 H71A 109.5 . . ?
 C44 C71 H71B 109.5 . . ?
 C44 C71 H71C 109.5 . . ?
 H71A C71 H71B 109.5 . . ?
 H71A C71 H71C 109.5 . . ?
 H71B C71 H71C 109.5 . . ?
 C57 C72 H72A 109.5 . . ?
 C57 C72 H72B 109.5 . . ?
 C57 C72 H72C 109.5 . . ?
 H72A C72 H72B 109.5 . . ?
 H72A C72 H72C 109.5 . . ?
 H72B C72 H72C 109.5 . . ?
 C56 C73 H73A 109.8 . . ?
 C56 C73 H73B 109.8 . . ?
 C56 C73 C78 109.2(3) . . ?
 H73A C73 H73B 108.3 . . ?
 C78 C73 H73A 109.8 . . ?
 C78 C73 H73B 109.8 . . ?
 C59 C74 H74A 109.5 . . ?
 C59 C74 H74B 109.5 . . ?
 C59 C74 H74C 109.5 . . ?
 H74A C74 H74B 109.5 . . ?
 H74A C74 H74C 109.5 . . ?
 H74B C74 H74C 109.5 . . ?
 N5 C75 H75A 109.5 . . ?
 N5 C75 H75B 109.5 . . ?
 N5 C75 H75C 109.5 . . ?
 H75A C75 H75B 109.5 . . ?
 H75A C75 H75C 109.5 . . ?
 H75B C75 H75C 109.5 . . ?
 N7 C76 H76A 109.5 . . ?
 N7 C76 H76B 109.5 . . ?
 N7 C76 H76C 109.5 . . ?
 H76A C76 H76B 109.5 . . ?
 H76A C76 H76C 109.5 . . ?
 H76B C76 H76C 109.5 . . ?
 C70 C77 H77A 109.2 . . ?
 C70 C77 H77B 109.2 . . ?
 H77A C77 H77B 107.9 . . ?
 C80 C77 C70 112.2(3) . . ?
 C80 C77 H77A 109.2 . . ?
 C80 C77 H77B 109.2 . . ?
 C73 C78 H78A 108.4 . . ?
 C73 C78 H78B 108.4 . . ?
 H78A C78 H78B 107.4 . . ?
 C80 C78 C73 115.7(3) . . ?
 C80 C78 H78A 108.4 . . ?
 C80 C78 H78B 108.4 . . ?
 N8 C79 H79A 109.5 . . ?
 N8 C79 H79B 109.5 . . ?
 N8 C79 H79C 109.5 . . ?
 H79A C79 H79B 109.5 . . ?
 H79A C79 H79C 109.5 . . ?
 H79B C79 H79C 109.5 . . ?
 C77 C80 C78 114.2(3) . . ?
 C77 C80 H80A 108.7 . . ?
 C77 C80 H80B 108.7 . . ?
 C78 C80 H80A 108.7 . . ?
 C78 C80 H80B 108.7 . . ?
 H80A C80 H80B 107.6 . . ?

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
 N1 C40 C52 N5 0.0(4) . . . . ?
 N2 C24 C30 N3 0.8(3) . . . . ?
 N4 C56 C73 C78 156.9(3) . . . . ?
 N6 C50 C64 C67 170.7(2) . . . . ?
 N6 C55 C69 N8 0.5(4) . . . . ?
 N7 C20 C28 N4 0.3(4) . . . . ?
 C1 N2 C24 C30 -0.3(3) . . . . ?
 C1 N2 C53 C47 -111.0(3) . . . . ?
 C1 N3 C30 C24 -1.1(3) . . . . ?
 C2 C4 C6 C33 178.5(2) . . . . ?
 C3 C16 C21 C59 179.1(2) . . . . ?
 C4 C2 C37 C34 173.5(3) . . . . ?
 C4 C6 C33 C38 178.8(3) . . . . ?
 C5 C8 C15 C47 179.9(3) . . . . ?
 C6 C33 C38 C29 179.9(3) . . . . ?
 C7 N1 C26 C19 109.5(3) . . . . ?
 C7 N1 C40 C52 -0.4(4) . . . . ?
 C7 N5 C52 C40 0.5(4) . . . . ?
 C8 C5 C27 C18 -180.0(3) . . . . ?
 C8 C15 C47 C53 178.3(3) . . . . ?
 C10 N4 C28 C20 -0.2(3) . . . . ?
 C10 N4 C56 C73 97.3(4) . . . . ?
 C10 N7 C20 C28 -0.3(4) . . . . ?
 C12 N6 C50 C64 -114.3(3) . . . . ?
 C12 N6 C55 C69 -1.0(4) . . . . ?
 C12 N8 C69 C55 0.2(4) . . . . ?
 C15 C47 C53 N2 -176.9(3) . . . . ?
 C16 C3 C41 C14 179.8(2) . . . . ?
 C16 C21 C59 C74 -179.5(2) . . . . ?
 C17 C36 C43 C45 179.6(3) . . . . ?
 C18 C22 C29 C38 -179.9(2) . . . . ?
 C20 N7 C10 N4 0.2(3) . . . . ?
 C22 C18 C27 C5 -179.4(3) . . . . ?
 C22 C29 C38 C33 179.5(2) . . . . ?
 C23 C9 C42 C13 179.7(2) . . . . ?
 C23 C19 C26 N1 178.2(2) . . . . ?
 C24 N2 C1 N3 -0.4(3) . . . . ?
 C24 N2 C53 C47 72.1(4) . . . . ?
 C26 N1 C7 N5 -176.7(3) . . . . ?
 C26 N1 C40 C52 177.0(3) . . . . ?
 C26 C19 C23 C9 64.4(3) . . . . ?
 C27 C5 C8 C15 179.8(3) . . . . ?
 C27 C18 C22 C29 179.8(2) . . . . ?
 C28 N4 C10 N7 0.0(3) . . . . ?
 C28 N4 C56 C73 -89.3(4) . . . . ?
 C30 N3 C1 N2 0.9(3) . . . . ?
 C32 C11 C39 C31 180.0(3) . . . . ?
 C32 C17 C36 C43 -179.7(2) . . . . ?
 C35 C13 C42 C9 177.2(2) . . . . ?
 C35 C25 C46 C14 -180.0(2) . . . . ?
 C36 C17 C32 C11 179.6(3) . . . . ?
 C36 C43 C45 C70 -178.7(3) . . . . ?
 C37 C2 C4 C6 178.5(3) . . . . ?
 C39 C11 C32 C17 -179.2(2) . . . . ?
 C39 C31 C44 C71 -179.9(3) . . . . ?
 C40 N1 C7 N5 0.7(3) . . . . ?
 C40 N1 C26 C19 -67.6(3) . . . . ?
 C41 C3 C16 C21 -180.0(2) . . . . ?
 C41 C14 C46 C25 179.8(2) . . . . ?
 C42 C9 C23 C19 169.2(2) . . . . ?
 C42 C13 C35 C25 -178.9(2) . . . . ?
 C43 C45 C70 C77 178.0(3) . . . . ?
 C44 C31 C39 C11 179.2(3) . . . . ?
 C45 C70 C77 C80 -179.1(3) . . . . ?
 C46 C14 C41 C3 -179.7(2) . . . . ?
 C46 C25 C35 C13 178.7(2) . . . . ?
 C50 N6 C12 N8 -179.8(3) . . . . ?
 C50 N6 C55 C69 180.0(3) . . . . ?
 C50 C64 C67 C65 -73.9(3) . . . . ?
 C51 C48 C62 C60 -179.7(2) . . . . ?
 C51 C49 C57 C72 177.7(3) . . . . ?
 C52 N5 C7 N1 -0.8(4) . . . . ?
 C53 N2 C1 N3 -177.8(3) . . . . ?
 C53 N2 C24 C30 177.1(3) . . . . ?
 C54 C60 C62 C48 179.9(2) . . . . ?
 C54 C61 C63 C68 -179.2(2) . . . . ?
 C55 N6 C12 N8 1.1(3) . . . . ?
 C55 N6 C50 C64 64.6(4) . . . . ?
 C56 N4 C10 N7 174.2(3) . . . . ?
 C56 N4 C28 C20 -174.7(3) . . . . ?
 C56 C73 C78 C80 -177.4(3) . . . . ?
 C57 C49 C51 C48 -180.0(2) . . . . ?
 C58 C65 C67 C64 -178.4(3) . . . . ?
 C60 C54 C61 C63 179.3(2) . . . . ?
 C61 C54 C60 C62 -179.4(2) . . . . ?
 C61 C63 C68 C58 179.6(2) . . . . ?
 C62 C48 C51 C49 178.9(2) . . . . ?
 C65 C58 C68 C63 178.7(2) . . . . ?
 C66 N3 C1 N2 178.5(3) . . . . ?
 C66 N3 C30 C24 -178.6(3) . . . . ?
 C68 C58 C65 C67 68.1(4) . . . . ?
 C69 N8 C12 N6 -0.8(4) . . . . ?
 C70 C77 C80 C78 -173.4(3) . . . . ?
 C73 C78 C80 C77 -74.6(4) . . . . ?
 C75 N5 C7 N1 175.7(3) . . . . ?
 C75 N5 C52 C40 -176.0(3) . . . . ?
 C76 N7 C10 N4 -173.3(3) . . . . ?
 C76 N7 C20 C28 173.3(3) . . . . ?
 C79 N8 C12 N6 -178.2(3) . . . . ?
 C79 N8 C69 C55 177.6(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  1.984
_oxdiff_exptl_absorpt_empirical_full_min  0.288
