#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:52:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180238 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/24/7112426.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7112426
loop_
_publ_author_name
'Manoli, Maria'
'Inglis, Ross'
'Manos, Manolis J.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 A 1-D coordination polymer based on a Mn40 octagonal super-structure.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1061
_journal_page_last               1063
_journal_paper_doi               10.1039/c2cc36412c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C110 H121 Br3 Mn21 N13 O66, C8 H20 N, 10(C2 H3 N), H2 O, Br0.50, Br0.50, Br0.50, 0.5(Br)'
_chemical_formula_sum            'C138 H173 Br5 Mn21 N24 O67'
_chemical_formula_weight         4793.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.986(3)
_cell_angle_beta                 91.140(3)
_cell_angle_gamma                109.790(3)
_cell_formula_units_Z            2
_cell_length_a                   18.5805(7)
_cell_length_b                   22.1360(7)
_cell_length_c                   27.3338(10)
_cell_measurement_reflns_used    13734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0314
_cell_measurement_theta_min      2.9465
_cell_volume                     9669.5(7)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75111
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangle
_exptl_crystal_F_000             4810
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The disordered solvents (10 CH3CN, 1 H2O) removed by SQUEEZE
were included in the reported formula, molecular weight, F000,
density etc.
;
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2069
_refine_ls_number_reflns         33980
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1061P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                19082
_reflns_number_total             33980
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108802
_cod_data_source_file            c2cc36412c.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        9669.5(6)
_cod_database_code               7112426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8572(5) 0.2599(4) 0.6902(3) 0.068 Uani 1 1 d . . .
C2 C 0.9258(5) 0.2455(4) 0.6734(4) 0.081 Uani 1 1 d . . .
C3 C 0.9818(6) 0.2946(5) 0.6601(4) 0.097 Uani 1 1 d . . .
H3 H 0.9734 0.3342 0.6615 0.116 Uiso 1 1 calc R . .
C4 C 1.0497(7) 0.2860(6) 0.6448(5) 0.123 Uani 1 1 d . . .
H4 H 1.0846 0.3185 0.6344 0.148 Uiso 1 1 calc R . .
C5 C 1.0662(7) 0.2289(6) 0.6450(5) 0.127 Uani 1 1 d . . .
H5 H 1.1137 0.2253 0.6380 0.153 Uiso 1 1 calc R . .
C6 C 1.0095(6) 0.1778(5) 0.6557(4) 0.099 Uani 1 1 d . . .
H6 H 1.0181 0.1377 0.6531 0.119 Uiso 1 1 calc R . .
C7 C 0.9401(5) 0.1847(4) 0.6704(3) 0.073 Uani 1 1 d . . .
C8 C 0.8222(7) -0.1122(6) 0.5778(5) 0.107 Uani 1 1 d D . .
C9 C 0.7537(6) -0.1687(6) 0.5384(4) 0.112 Uani 1 1 d . . .
C10 C 0.7717(8) -0.2121(8) 0.4912(6) 0.161 Uani 1 1 d U . .
H10 H 0.8219 -0.2035 0.4837 0.194 Uiso 1 1 calc R . .
C11 C 0.7032(10) -0.2724(10) 0.4548(7) 0.184 Uani 1 1 d U . .
H11 H 0.7114 -0.3071 0.4260 0.221 Uiso 1 1 calc R . .
C12 C 0.6328(8) -0.2790(7) 0.4611(5) 0.148 Uani 1 1 d U . .
H12 H 0.5920 -0.3157 0.4353 0.178 Uiso 1 1 calc R . .
C13 C 0.6166(7) -0.2322(5) 0.5060(4) 0.114 Uani 1 1 d . . .
H13 H 0.5654 -0.2390 0.5103 0.137 Uiso 1 1 calc R . .
C14 C 0.6762(6) -0.1754(5) 0.5443(4) 0.094 Uani 1 1 d . . .
C15 C 0.6127(5) -0.2133(4) 0.6772(3) 0.065 Uani 1 1 d . . .
C16 C 0.5374(5) -0.2703(4) 0.6570(4) 0.080 Uani 1 1 d U . .
C17 C 0.5284(6) -0.3273(5) 0.6710(6) 0.143 Uani 1 1 d . . .
H17 H 0.5711 -0.3271 0.6895 0.172 Uiso 1 1 calc R . .
C18 C 0.4630(10) -0.3801(9) 0.6591(7) 0.184 Uani 1 1 d U . .
H18 H 0.4524 -0.4100 0.6768 0.220 Uiso 1 1 calc R . .
C19 C 0.4668(7) 0.2332(6) 0.8363(5) 0.120 Uani 1 1 d U . .
H19 H 0.4298 0.1976 0.8427 0.145 Uiso 1 1 calc R . .
C20 C 0.4139(7) -0.3324(5) 0.5999(5) 0.127 Uani 1 1 d U . .
H20 H 0.3751 -0.3354 0.5761 0.153 Uiso 1 1 calc R . .
C21 C 0.4814(4) 0.0410(4) 0.5707(3) 0.058 Uani 1 1 d . . .
C22 C 0.4357(4) 0.0442(4) 0.5304(3) 0.065 Uani 1 1 d . . .
H22 H 0.4004 0.0028 0.5043 0.078 Uiso 1 1 calc R . .
C23 C 0.4423(6) 0.1074(5) 0.5291(4) 0.098 Uani 1 1 d . . .
H23 H 0.4105 0.1086 0.5030 0.118 Uiso 1 1 calc R . .
C24 C 0.4939(6) 0.1662(5) 0.5649(4) 0.106 Uani 1 1 d . . .
H24 H 0.4989 0.2085 0.5631 0.127 Uiso 1 1 calc R . .
C25 C 0.5415(5) 0.1670(4) 0.6058(3) 0.088 Uani 1 1 d . . .
H25 H 0.5768 0.2094 0.6309 0.105 Uiso 1 1 calc R . .
C26 C 0.5359(4) 0.1051(4) 0.6085(3) 0.059 Uani 1 1 d . . .
C27 C 0.5108(5) 0.1418(4) 0.7774(4) 0.074 Uani 1 1 d D . .
C28 C 0.5178(6) 0.2167(4) 0.8032(4) 0.082 Uani 1 1 d U . .
C29 C 0.5694(6) 0.2695(4) 0.7912(4) 0.081 Uani 1 1 d . . .
C30 C 0.4682(9) 0.3023(9) 0.8611(6) 0.159 Uani 1 1 d U . .
H30 H 0.4329 0.3129 0.8833 0.191 Uiso 1 1 calc R . .
C31 C 0.5238(7) 0.3522(7) 0.8508(5) 0.128 Uani 1 1 d U . .
H31 H 0.5303 0.3990 0.8691 0.154 Uiso 1 1 calc R . .
C32 C 0.5692(7) 0.3358(5) 0.8152(4) 0.112 Uani 1 1 d . . .
H32 H 0.6022 0.3708 0.8062 0.135 Uiso 1 1 calc R . .
C33 C 0.9557(4) 0.1797(4) 0.8210(3) 0.063 Uani 1 1 d D . .
C34 C 1.0256(5) 0.1677(5) 0.8252(3) 0.073 Uani 1 1 d . . .
C35 C 1.0770(5) 0.2117(6) 0.8736(4) 0.105 Uani 1 1 d . . .
H35 H 1.0647 0.2464 0.8997 0.126 Uiso 1 1 calc R . .
C36 C 1.1433(9) 0.2040(8) 0.8824(6) 0.156 Uani 1 1 d U . .
H36 H 1.1766 0.2328 0.9149 0.187 Uiso 1 1 calc R . .
C37 C 1.1634(6) 0.1533(8) 0.8436(6) 0.143 Uani 1 1 d . . .
H37 H 1.2099 0.1486 0.8507 0.172 Uiso 1 1 calc R . .
C38 C 1.1142(5) 0.1084(6) 0.7933(5) 0.108 Uani 1 1 d . . .
H38 H 1.1280 0.0746 0.7676 0.130 Uiso 1 1 calc R . .
C39 C 1.0436(4) 0.1167(5) 0.7833(4) 0.076 Uani 1 1 d . . .
C40 C 0.6053(4) 0.1265(4) 0.8943(3) 0.059 Uani 1 1 d . . .
C41 C 0.5756(5) 0.1599(5) 0.9420(4) 0.103 Uani 1 1 d . . .
H41A H 0.6183 0.1934 0.9702 0.154 Uiso 1 1 calc R . .
H41B H 0.5438 0.1249 0.9533 0.154 Uiso 1 1 calc R . .
H41C H 0.5453 0.1836 0.9340 0.154 Uiso 1 1 calc R . .
C42 C 0.8659(4) -0.0625(4) 0.7688(3) 0.052 Uani 1 1 d . . .
C43 C 0.9398(5) -0.0702(4) 0.7571(3) 0.069 Uani 1 1 d . . .
H43A H 0.9689 -0.0351 0.7449 0.104 Uiso 1 1 calc R . .
H43B H 0.9299 -0.1160 0.7299 0.104 Uiso 1 1 calc R . .
H43C H 0.9691 -0.0644 0.7890 0.104 Uiso 1 1 calc R . .
C44 C 0.5934(4) -0.1102(4) 0.8217(3) 0.058 Uani 1 1 d . . .
C45 C 0.5640(5) -0.1519(5) 0.8563(4) 0.086 Uani 1 1 d . . .
H45A H 0.5257 -0.1373 0.8751 0.129 Uiso 1 1 calc R . .
H45B H 0.6067 -0.1433 0.8817 0.129 Uiso 1 1 calc R . .
H45C H 0.5414 -0.2012 0.8337 0.129 Uiso 1 1 calc R . .
C46 C 0.7668(4) 0.2668(3) 0.8504(3) 0.058 Uani 1 1 d . . .
C47 C 0.7787(5) 0.3374(3) 0.8517(3) 0.063 Uani 1 1 d . . .
H47A H 0.8187 0.3727 0.8811 0.094 Uiso 1 1 calc R . .
H47B H 0.7313 0.3457 0.8561 0.094 Uiso 1 1 calc R . .
H47C H 0.7937 0.3393 0.8187 0.094 Uiso 1 1 calc R . .
C48 C 0.8192(5) 0.0673(5) 0.8937(3) 0.088 Uani 1 1 d DU . .
C49A C 0.8365(11) 0.0734(9) 0.9499(4) 0.110 Uani 0.60 1 d PDU A 1
H49A H 0.8742 0.1193 0.9714 0.165 Uiso 0.60 1 calc PR A 1
H49B H 0.8565 0.0385 0.9491 0.165 Uiso 0.60 1 calc PR A 1
H49C H 0.7897 0.0665 0.9650 0.165 Uiso 0.60 1 calc PR A 1
C49B C 0.8948(8) 0.0744(9) 0.9213(8) 0.062 Uani 0.40 1 d PDU A 2
H49D H 0.9250 0.1232 0.9422 0.092 Uiso 0.40 1 calc PR A 2
H49E H 0.9233 0.0550 0.8949 0.092 Uiso 0.40 1 calc PR A 2
H49F H 0.8843 0.0497 0.9443 0.092 Uiso 0.40 1 calc PR A 2
C50 C 0.4374(4) -0.1010(4) 0.7227(3) 0.058 Uani 1 1 d . . .
C51 C 0.3659(4) -0.1563(4) 0.6813(3) 0.069 Uani 1 1 d . . .
H51A H 0.3822 -0.1806 0.6491 0.103 Uiso 1 1 calc R . .
H51B H 0.3340 -0.1338 0.6735 0.103 Uiso 1 1 calc R . .
H51C H 0.3369 -0.1893 0.6953 0.103 Uiso 1 1 calc R . .
C52 C 0.2992(4) -0.2349(4) 0.7863(3) 0.057 Uani 1 1 d . . .
C53 C 0.3711(4) -0.2449(5) 0.7699(4) 0.080 Uani 1 1 d . . .
H53A H 0.3676 -0.2910 0.7653 0.120 Uiso 1 1 calc R . .
H53B H 0.4147 -0.2104 0.7970 0.120 Uiso 1 1 calc R . .
H53C H 0.3778 -0.2397 0.7367 0.120 Uiso 1 1 calc R . .
C54 C 1.0921(4) -0.1188(4) 0.8285(3) 0.053 Uani 1 1 d . . .
C55 C 1.1128(5) -0.0411(4) 0.8438(4) 0.075 Uani 1 1 d . . .
H55A H 1.1593 -0.0228 0.8307 0.113 Uiso 1 1 calc R . .
H55B H 1.1210 -0.0171 0.8820 0.113 Uiso 1 1 calc R . .
H55C H 1.0711 -0.0340 0.8283 0.113 Uiso 1 1 calc R . .
C56 C 0.1186(5) -0.2127(4) 0.6821(3) 0.061 Uani 1 1 d D . .
C57 C 0.0779(5) -0.1862(4) 0.6551(3) 0.065 Uani 1 1 d . . .
C58 C 0.0043(5) -0.2240(5) 0.6260(4) 0.075 Uani 1 1 d . . .
C59 C -0.0314(6) -0.1931(5) 0.6010(4) 0.099 Uani 1 1 d U . .
H59 H -0.0815 -0.2165 0.5814 0.118 Uiso 1 1 calc R . .
C60 C 0.0168(8) -0.1213(7) 0.6086(5) 0.134 Uani 1 1 d U . .
H60 H -0.0040 -0.1000 0.5917 0.160 Uiso 1 1 calc R . .
C61 C 0.0869(7) -0.0844(7) 0.6371(5) 0.118 Uani 1 1 d U . .
H61 H 0.1132 -0.0379 0.6425 0.142 Uiso 1 1 calc R . .
C62 C 0.1191(6) -0.1185(5) 0.6585(5) 0.099 Uani 1 1 d . . .
H62 H 0.1704 -0.0956 0.6760 0.119 Uiso 1 1 calc R . .
C63 C 0.1837(6) -0.4321(5) 0.6096(3) 0.073 Uani 1 1 d D . .
C64 C 0.8770(4) -0.2528(3) 0.7425(3) 0.050 Uani 1 1 d . . .
C65 C 0.8234(4) -0.2609(4) 0.6968(3) 0.064 Uani 1 1 d . . .
H65A H 0.7823 -0.2458 0.7101 0.096 Uiso 1 1 calc R . .
H65B H 0.8019 -0.3093 0.6721 0.096 Uiso 1 1 calc R . .
H65C H 0.8518 -0.2328 0.6788 0.096 Uiso 1 1 calc R . .
C66 C 0.7666(5) -0.4862(4) 0.6384(3) 0.064 Uani 1 1 d D . .
C67 C 0.4072(11) -0.3892(10) 0.6158(7) 0.193 Uani 1 1 d U . .
H67 H 0.3667 -0.4323 0.5982 0.232 Uiso 1 1 calc R . .
C68 C 0.7934(4) -0.3818(4) 0.8391(3) 0.055 Uani 1 1 d . . .
C69 C 1.2451(4) 0.4129(4) 1.1260(3) 0.063 Uani 1 1 d . . .
C70 C 1.2889(5) 0.3793(5) 1.0930(4) 0.084 Uani 1 1 d . . .
H70 H 1.2909 0.3382 1.0935 0.101 Uiso 1 1 calc R . .
C71 C 1.3294(6) 0.4076(6) 1.0592(4) 0.102 Uani 1 1 d U . .
H71 H 1.3578 0.3849 1.0370 0.123 Uiso 1 1 calc R . .
C72 C 1.3273(7) 0.4672(5) 1.0588(4) 0.115 Uani 1 1 d . . .
H72 H 1.3546 0.4857 1.0363 0.138 Uiso 1 1 calc R . .
C73 C 1.2863(6) 0.5010(4) 1.0905(4) 0.088 Uani 1 1 d . . .
H73 H 1.2868 0.5427 1.0895 0.106 Uiso 1 1 calc R . .
C74 C 1.2427(4) 0.4758(4) 1.1252(3) 0.060 Uani 1 1 d . . .
C75 C 0.0738(5) -0.4148(4) 0.5731(3) 0.060 Uani 1 1 d . . .
C76 C 0.0352(5) -0.4083(4) 0.5316(3) 0.076 Uani 1 1 d . . .
H76 H -0.0059 -0.3928 0.5368 0.091 Uiso 1 1 calc R . .
C77 C 0.0610(6) -0.4260(5) 0.4818(3) 0.090 Uani 1 1 d . . .
H77 H 0.0355 -0.4246 0.4529 0.109 Uiso 1 1 calc R . .
C78 C 0.1223(7) -0.4448(5) 0.4768(3) 0.103 Uani 1 1 d . . .
H78 H 0.1382 -0.4574 0.4436 0.124 Uiso 1 1 calc R . .
C79 C 0.1625(7) -0.4463(5) 0.5180(4) 0.093 Uani 1 1 d . . .
H79 H 0.2072 -0.4564 0.5133 0.112 Uiso 1 1 calc R . .
C80 C 0.1371(5) -0.4328(5) 0.5676(3) 0.073 Uani 1 1 d . . .
C81 C 0.8435(7) 0.4493(6) 1.0279(3) 0.127 Uani 1 1 d DU . .
C82 C 0.8712(5) 0.4842(4) 1.0888(3) 0.091 Uani 1 1 d DU . .
H82A H 0.8612 0.4486 1.1025 0.137 Uiso 1 1 calc R . .
H82B H 0.8439 0.5143 1.1054 0.137 Uiso 1 1 calc R . .
H82C H 0.9259 0.5114 1.0964 0.137 Uiso 1 1 calc R . .
C83 C 1.0112(4) 0.4120(3) 1.0729(3) 0.055 Uani 1 1 d . . .
C84 C 1.0623(5) 0.4700(4) 1.0587(3) 0.071 Uani 1 1 d . . .
H84A H 1.1088 0.4972 1.0848 0.107 Uiso 1 1 calc R . .
H84B H 1.0351 0.4998 1.0580 0.107 Uiso 1 1 calc R . .
H84C H 1.0756 0.4501 1.0240 0.107 Uiso 1 1 calc R . .
C85 C 0.7594(5) 0.3664(3) 1.1189(3) 0.057 Uani 1 1 d . . .
C86 C 0.3233(5) -0.3498(4) 0.8771(3) 0.068 Uani 1 1 d . . .
C87 C 0.3758(6) -0.3147(5) 0.9245(4) 0.089 Uani 1 1 d . . .
H87 H 0.3581 -0.3017 0.9570 0.106 Uiso 1 1 calc R . .
C88 C 0.4565(5) -0.2983(6) 0.9239(5) 0.104 Uani 1 1 d . . .
H88 H 0.4915 -0.2754 0.9558 0.125 Uiso 1 1 calc R . .
C89 C 0.4824(6) -0.3165(5) 0.8760(4) 0.089 Uani 1 1 d . . .
H89 H 0.5352 -0.3047 0.8748 0.107 Uiso 1 1 calc R . .
C90 C 0.4292(5) -0.3522(4) 0.8300(4) 0.075 Uani 1 1 d . . .
H90 H 0.4475 -0.3658 0.7978 0.090 Uiso 1 1 calc R . .
C91 C 0.3506(5) -0.3695(4) 0.8278(4) 0.069 Uani 1 1 d . . .
C92 C 1.0021(4) 0.6055(3) 1.2070(3) 0.055 Uani 1 1 d . . .
C93 C 0.0719(5) -0.6113(4) 0.7841(3) 0.072 Uani 1 1 d . . .
C94 C 0.0872(6) -0.6619(5) 0.7947(4) 0.097 Uani 1 1 d . . .
H94 H 0.0492 -0.6917 0.8057 0.117 Uiso 1 1 calc R . .
C95 C 0.1591(7) -0.6704(6) 0.7895(5) 0.112 Uani 1 1 d U . .
H95 H 0.1678 -0.7057 0.7963 0.134 Uiso 1 1 calc R . .
C96 C 0.2145(6) -0.6269(6) 0.7745(5) 0.117 Uani 1 1 d . . .
H96 H 0.2618 -0.6325 0.7708 0.140 Uiso 1 1 calc R . .
C97 C 0.2031(6) -0.5740(5) 0.7643(4) 0.095 Uani 1 1 d . . .
H97 H 0.2428 -0.5433 0.7552 0.114 Uiso 1 1 calc R . .
C98 C 0.1292(5) -0.5669(4) 0.7681(3) 0.067 Uani 1 1 d . . .
C99 C 1.0360(4) 0.2354(3) 1.0620(2) 0.049 Uani 1 1 d . . .
C100 C 1.0756(6) 0.2078(6) 1.0140(3) 0.106 Uani 1 1 d . . .
H10A H 1.1200 0.2010 1.0260 0.159 Uiso 1 1 calc R . .
H10B H 1.0918 0.2412 0.9982 0.159 Uiso 1 1 calc R . .
H10C H 1.0396 0.1639 0.9879 0.159 Uiso 1 1 calc R . .
C101 C 0.2164(5) -0.1856(4) 0.9267(3) 0.070 Uani 1 1 d U . .
C102 C 0.2792(7) -0.1273(7) 0.9748(5) 0.150 Uani 1 1 d U . .
H7A H 0.2840 -0.1449 1.0015 0.225 Uiso 1 1 calc R . .
H7B H 0.2644 -0.0874 0.9899 0.225 Uiso 1 1 calc R . .
H7C H 0.3280 -0.1137 0.9629 0.225 Uiso 1 1 calc R . .
C103 C 0.7473(4) -0.5549(3) 0.6968(3) 0.048 Uani 1 1 d . . .
C104 C 0.6967(4) -0.6049(4) 0.7119(3) 0.060 Uani 1 1 d . . .
H104 H 0.7146 -0.6145 0.7391 0.072 Uiso 1 1 calc R . .
C105 C 0.6211(4) -0.6401(4) 0.6873(3) 0.068 Uani 1 1 d . . .
H105 H 0.5881 -0.6739 0.6974 0.082 Uiso 1 1 calc R . .
C106 C 0.5932(5) -0.6254(5) 0.6471(4) 0.090 Uani 1 1 d . . .
H106 H 0.5414 -0.6490 0.6307 0.108 Uiso 1 1 calc R . .
C107 C 0.6417(5) -0.5768(5) 0.6319(4) 0.088 Uani 1 1 d . . .
H107 H 0.6222 -0.5679 0.6048 0.106 Uiso 1 1 calc R . .
C108 C 0.7200(4) -0.5395(4) 0.6554(3) 0.064 Uani 1 1 d . . .
C109 C 0.1419(13) 0.7636(8) 0.5242(6) 0.240 Uani 1 1 d U . .
H9A H 0.1358 0.7210 0.5290 0.288 Uiso 1 1 calc R . .
H9B H 0.1533 0.8016 0.5593 0.288 Uiso 1 1 calc R . .
C110 C 0.0652(13) 0.7539(11) 0.4931(10) 0.324 Uani 1 1 d . . .
H8A H 0.0238 0.7438 0.5128 0.486 Uiso 1 1 calc R . .
H8B H 0.0534 0.7158 0.4586 0.486 Uiso 1 1 calc R . .
H8C H 0.0710 0.7963 0.4887 0.486 Uiso 1 1 calc R . .
C111 C 0.2153(11) 0.8491(9) 0.4836(7) 0.199 Uani 1 1 d DU . .
H14A H 0.1658 0.8376 0.4629 0.239 Uiso 1 1 calc R . .
H14B H 0.2550 0.8597 0.4622 0.239 Uiso 1 1 calc R . .
C112 C 0.2313(11) 0.9189(9) 0.5370(7) 0.249 Uani 1 1 d DU . .
H15C H 0.2298 0.9561 0.5275 0.374 Uiso 1 1 calc R . .
H15D H 0.2815 0.9327 0.5570 0.374 Uiso 1 1 calc R . .
H15E H 0.1922 0.9096 0.5585 0.374 Uiso 1 1 calc R . .
C113 C 0.1937(7) 0.7178(6) 0.4375(5) 0.129 Uani 1 1 d DU . .
H16A H 0.1875 0.6756 0.4431 0.155 Uiso 1 1 calc R . .
H16B H 0.1451 0.7106 0.4182 0.155 Uiso 1 1 calc R . .
C114 C 0.2578(8) 0.7310(8) 0.4048(6) 0.170 Uani 1 1 d DU . .
H26A H 0.2438 0.6924 0.3704 0.255 Uiso 1 1 calc R . .
H26B H 0.3052 0.7355 0.4231 0.255 Uiso 1 1 calc R . .
H26C H 0.2649 0.7735 0.4003 0.255 Uiso 1 1 calc R . .
C115 C 0.2846(9) 0.7989(9) 0.5257(7) 0.169 Uani 1 1 d U . .
H27A H 0.2838 0.8304 0.5615 0.203 Uiso 1 1 calc R . .
H27B H 0.3273 0.8247 0.5126 0.203 Uiso 1 1 calc R . .
C116 C 0.3017(11) 0.7356(10) 0.5294(8) 0.221 Uani 1 1 d U . .
H28A H 0.3490 0.7532 0.5539 0.331 Uiso 1 1 calc R . .
H28B H 0.3067 0.7058 0.4947 0.331 Uiso 1 1 calc R . .
H28C H 0.2597 0.7091 0.5420 0.331 Uiso 1 1 calc R . .
C117 C 0.4705(4) -0.0265(4) 0.5701(3) 0.057 Uani 1 1 d D . .
C118 C 0.4803(5) -0.2742(4) 0.6219(4) 0.092 Uani 1 1 d . . .
O1 O 0.7872(3) 0.0360(2) 0.69799(17) 0.052 Uani 1 1 d . A .
O2 O 0.6879(3) 0.1083(2) 0.71069(17) 0.048 Uani 1 1 d . A .
O3 O 0.6869(2) 0.0336(2) 0.78068(16) 0.044 Uani 1 1 d . A .
O4 O 0.6292(2) -0.0372(2) 0.66206(16) 0.047 Uani 1 1 d . A .
O5 O 0.5803(3) 0.1072(2) 0.64885(19) 0.061 Uani 1 1 d . A .
O6 O 0.5679(3) -0.0620(2) 0.82737(19) 0.056 Uani 1 1 d . A .
O7 O 0.6441(3) -0.1225(2) 0.7945(2) 0.053 Uani 1 1 d . A .
O8 O 0.8509(3) -0.0133(2) 0.76220(18) 0.053 Uani 1 1 d . A .
O9 O 0.8173(3) -0.1020(2) 0.78541(18) 0.051 Uani 1 1 d . A .
O10 O 0.5567(3) 0.0808(2) 0.85257(19) 0.058 Uani 1 1 d . A .
O11 O 0.6778(3) 0.1450(2) 0.89669(18) 0.052 Uani 1 1 d . A .
O12 O 0.6171(3) 0.2566(2) 0.7559(2) 0.065 Uani 1 1 d . . .
O13 O 0.5443(3) 0.0519(2) 0.72944(18) 0.050 Uani 1 1 d . A .
O14 O 0.4314(3) -0.0623(2) 0.76786(18) 0.051 Uani 1 1 d . A .
O15 O 0.5047(3) -0.0951(2) 0.70891(18) 0.053 Uani 1 1 d . A .
O16 O 0.4904(3) -0.1069(2) 0.59395(19) 0.062 Uani 1 1 d . . .
O17 O 0.4863(3) -0.2230(2) 0.6054(2) 0.072 Uani 1 1 d . . .
O18 O 0.7009(3) -0.1061(2) 0.69298(17) 0.052 Uani 1 1 d . A .
O19 O 0.6591(3) -0.1285(2) 0.58329(18) 0.059 Uani 1 1 d . A .
O20 O 0.8908(3) -0.0201(3) 0.6511(2) 0.073 Uani 1 1 d . . .
O21 O 0.8892(3) 0.1357(2) 0.6817(2) 0.062 Uani 1 1 d . . .
O22 O 0.7424(3) 0.2420(2) 0.71579(19) 0.066 Uani 1 1 d . . .
O23 O 0.8346(3) 0.1584(2) 0.78246(18) 0.054 Uani 1 1 d . A .
O24 O 0.7174(3) 0.2124(2) 0.81520(17) 0.051 Uani 1 1 d . A .
O25 O 0.8073(3) 0.2612(2) 0.88565(18) 0.054 Uani 1 1 d . A .
O26 O 0.8305(3) 0.1232(2) 0.88564(19) 0.062 Uani 1 1 d . A .
O27 O 0.7707(3) 0.0091(2) 0.86490(19) 0.058 Uani 1 1 d U A .
O28 O 0.4029(3) 0.0504(2) 0.8527(2) 0.069 Uani 1 1 d . A .
O29 O 0.4416(3) -0.0665(3) 0.8740(2) 0.064 Uani 1 1 d . A .
O30 O 0.2859(3) -0.0472(2) 0.88987(19) 0.059 Uani 1 1 d . A .
O31 O 0.2584(3) -0.0722(3) 0.7703(2) 0.065 Uani 1 1 d . A .
O32 O 0.2028(3) -0.1720(2) 0.88888(18) 0.057 Uani 1 1 d . A .
O33 O 0.2890(3) -0.1787(2) 0.79494(19) 0.055 Uani 1 1 d . A .
O34 O 0.2446(3) -0.2846(2) 0.79165(19) 0.053 Uani 1 1 d . A .
O35 O 0.1370(3) -0.1462(2) 0.80286(18) 0.050 Uani 1 1 d . . .
O36 O 0.1309(3) -0.2868(2) 0.71677(19) 0.054 Uani 1 1 d . . .
O37 O 0.2238(3) -0.4230(3) 0.6921(2) 0.064 Uani 1 1 d . A .
O38 O 0.8646(3) -0.2299(2) 0.78981(17) 0.049 Uani 1 1 d . A .
O39 O 0.9357(3) -0.2700(2) 0.73371(18) 0.051 Uani 1 1 d . A .
O40 O 0.9302(3) -0.2423(2) 0.89376(17) 0.046 Uani 1 1 d . . .
O41 O 1.0329(2) -0.1516(2) 0.84219(18) 0.049 Uani 1 1 d . A .
O42 O 0.0550(2) -0.2962(2) 0.82139(16) 0.044 Uani 1 1 d . . .
O43 O 0.8743(3) -0.3695(2) 0.77998(16) 0.047 Uani 1 1 d . A .
O44 O 0.9613(3) -0.2896(3) 0.61967(18) 0.057 Uani 1 1 d . . .
O45 O -0.0123(3) -0.3813(2) 0.70579(17) 0.047 Uani 1 1 d . . .
O46 O 0.8706(3) -0.4031(2) 0.63198(18) 0.055 Uani 1 1 d . A .
O47 O 0.0432(3) -0.4037(2) 0.61853(18) 0.057 Uani 1 1 d . . .
O48 O 0.6957(3) -0.2251(2) 0.7868(2) 0.062 Uani 1 1 d . A .
O49 O 0.7977(3) -0.2164(2) 0.88881(18) 0.054 Uani 1 1 d . A .
O50 O 0.9289(3) -0.0904(2) 0.87700(18) 0.055 Uani 1 1 d . A .
O51 O 0.7616(3) -0.0941(2) 0.89310(19) 0.056 Uani 1 1 d . A .
O52 O 0.7793(3) 0.2686(2) 0.98584(18) 0.058 Uani 1 1 d . A .
O53 O 0.9290(3) 0.2445(2) 0.95776(17) 0.055 Uani 1 1 d . A .
O54 O 0.8182(3) 0.2446(2) 1.06942(18) 0.055 Uani 1 1 d . . .
O55 O 0.9782(3) 0.2482(2) 1.05666(18) 0.050 Uani 1 1 d . A .
O56 O 0.9464(3) 0.3678(2) 1.04498(18) 0.054 Uani 1 1 d . A .
O57 O 1.0337(3) 0.4076(2) 1.11511(17) 0.052 Uani 1 1 d . A .
O58 O 0.8878(3) 0.4047(2) 1.15260(17) 0.051 Uani 1 1 d . A .
O59 O 0.3048(3) -0.4026(3) 0.7811(2) 0.070 Uani 1 1 d . A .
O60 O 0.1199(3) -0.5163(2) 0.75482(18) 0.052 Uani 1 1 d . . .
O61 O 1.0935(3) 0.5592(2) 1.19819(18) 0.054 Uani 1 1 d . A .
O62 O 0.9602(2) -0.4478(2) 0.77479(16) 0.046 Uani 1 1 d . . .
O63 O 1.2040(3) 0.5119(2) 1.15603(18) 0.057 Uani 1 1 d . A .
O64 O 0.8207(3) -0.5218(2) 0.72129(18) 0.051 Uani 1 1 d . . .
O65 O 0.1063(3) -0.4076(2) 0.74802(18) 0.050 Uani 1 1 d . . .
O66 O 0.9989(3) 0.0762(3) 0.7350(2) 0.074 Uani 1 1 d . . .
N1 N 0.8979(3) 0.1381(3) 0.7818(2) 0.055 Uani 1 1 d . . .
N2 N 0.7996(4) 0.2171(3) 0.7003(2) 0.058 Uani 1 1 d . . .
N3 N 0.8194(4) -0.0631(3) 0.6207(3) 0.067 Uani 1 1 d . A .
N4 N 0.6271(3) -0.1543(3) 0.6723(2) 0.055 Uani 1 1 d . . .
N5 N 0.5116(3) -0.0378(3) 0.6012(2) 0.053 Uani 1 1 d . A .
N6 N 0.5603(3) 0.1226(3) 0.7519(2) 0.054 Uani 1 1 d . . .
N7 N 0.0839(3) -0.2678(3) 0.6900(2) 0.049 Uani 1 1 d . . .
N8 N 0.1692(4) -0.4212(3) 0.6579(3) 0.064 Uani 1 1 d . . .
N9 N 0.8379(3) -0.4494(3) 0.6559(2) 0.048 Uani 1 1 d . . .
N10 N 0.8116(3) 0.3865(3) 1.1592(2) 0.056 Uani 1 1 d . . .
N11 N 1.0221(3) 0.5564(3) 1.2102(2) 0.050 Uani 1 1 d . A .
N12 N 0.8447(3) -0.4018(3) 0.8138(2) 0.050 Uani 1 1 d . . .
N13 N 0.8416(4) 0.4115(3) 0.9891(3) 0.069 Uani 1 1 d DU A .
N14 N 0.2138(8) 0.7811(6) 0.4922(4) 0.164 Uani 1 1 d U . .
Mn1 Mn 0.89230(6) 0.05367(6) 0.71716(5) 0.059 Uani 1 1 d . . .
Mn2 Mn 0.78897(6) 0.12409(5) 0.69865(4) 0.054 Uani 1 1 d . . .
Mn3 Mn 0.73025(6) -0.04378(5) 0.77835(4) 0.050 Uani 1 1 d . . .
Mn4 Mn 0.56687(6) 0.00268(5) 0.78240(4) 0.049 Uani 1 1 d . . .
Mn5 Mn 0.65569(7) 0.18568(5) 0.73644(4) 0.054 Uani 1 1 d . A .
Mn6 Mn 0.75299(6) 0.13784(5) 0.83613(4) 0.050 Uani 1 1 d . . .
Mn7 Mn 0.60210(6) 0.03487(5) 0.65812(4) 0.051 Uani 1 1 d . . .
Mn8 Mn 0.72394(7) -0.04728(5) 0.64222(4) 0.053 Uani 1 1 d . . .
Mn9 Mn 0.55421(6) -0.12907(5) 0.63517(4) 0.053 Uani 1 1 d . A .
Mn10 Mn 0.35243(6) -0.06405(5) 0.82427(5) 0.054 Uani 1 1 d . . .
Mn11 Mn 0.15701(6) -0.23471(5) 0.80353(4) 0.049 Uani 1 1 d . . .
Mn12 Mn 0.20710(7) -0.40173(6) 0.76481(5) 0.055 Uani 1 1 d . . .
Mn13 Mn 0.07728(6) -0.40232(5) 0.68450(4) 0.050 Uani 1 1 d . . .
Mn14 Mn 0.81072(6) -0.16036(5) 0.83575(4) 0.049 Uani 1 1 d . . .
Mn15 Mn 0.96226(6) -0.26299(5) 0.81697(4) 0.045 Uani 1 1 d . . .
Mn16 Mn 0.97235(6) -0.33472(5) 0.66346(4) 0.050 Uani 1 1 d . . .
Mn17 Mn 0.90386(6) -0.44794(5) 0.71515(4) 0.047 Uani 1 1 d . . .
Mn18 Mn 0.88749(6) 0.32767(5) 0.96158(4) 0.053 Uani 1 1 d . . .
Mn19 Mn 0.92921(6) 0.31919(5) 1.11109(4) 0.047 Uani 1 1 d . . .
Mn20 Mn 1.11979(6) 0.47955(5) 1.18792(4) 0.047 Uani 1 1 d . . .
Mn21 Mn 0.95892(6) 0.48027(5) 1.23226(4) 0.050 Uani 1 1 d . . .
Br1 Br 0.71946(5) 0.04179(4) 0.58832(3) 0.060 Uani 1 1 d . A .
Br2 Br 0.99619(5) 0.37347(4) 0.91289(3) 0.074 Uani 1 1 d . A .
Br3 Br -0.02879(5) -0.54482(4) 0.65544(3) 0.060 Uani 1 1 d . . .
Br4 Br 0.03345(10) 0.01506(10) 0.99359(7) 0.079 Uani 0.50 1 d P . .
Br5 Br 0.29237(13) 0.06952(14) 0.77006(15) 0.138 Uani 0.50 1 d P . .
Br6 Br 0.36158(13) 0.17470(12) 0.94220(10) 0.100 Uani 0.50 1 d P . .
Br7 Br 0.5000 0.0000 0.0000 0.109 Uani 1 2 d S . .
H8 H 0.870(4) -0.119(5) 0.562(4) 0.131 Uiso 1 1 d D . .
H15 H 0.650(6) -0.224(5) 0.694(4) 0.131 Uiso 1 1 d . . .
H27 H 0.465(4) 0.104(4) 0.783(4) 0.131 Uiso 1 1 d D . .
H33 H 0.939(5) 0.211(4) 0.850(3) 0.131 Uiso 1 1 d D . .
H56 H 0.168(3) -0.180(4) 0.699(4) 0.131 Uiso 1 1 d D . .
H63 H 0.219(5) -0.456(5) 0.599(4) 0.131 Uiso 1 1 d D . .
H66 H 0.742(5) -0.483(5) 0.608(3) 0.131 Uiso 1 1 d D . .
H85 H 0.767(5) 0.362(5) 1.080(4) 0.131 Uiso 1 1 d . . .
H117 H 0.417(3) -0.065(4) 0.555(4) 0.131 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 C1 C2 123.9(7) . .
C3 C2 C7 117.7(9) . .
C3 C2 C1 117.9(8) . .
C7 C2 C1 124.3(7) . .
C4 C3 C2 121.9(9) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 120.6(9) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 118.1(11) . .
C6 C5 H5 121.0 . .
C4 C5 H5 121.0 . .
C5 C6 C7 122.0(10) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
O21 C7 C6 119.7(8) . .
O21 C7 C2 121.0(8) . .
C6 C7 C2 119.3(8) . .
N3 C8 C9 125.1(10) . .
N3 C8 H8 129(6) . .
C9 C8 H8 106(6) . .
C14 C9 C10 121.6(10) . .
C14 C9 C8 123.5(9) . .
C10 C9 C8 114.6(11) . .
C9 C10 C11 113.9(13) . .
C9 C10 H10 123.1 . .
C11 C10 H10 123.1 . .
C12 C11 C10 123.1(17) . .
C12 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
C11 C12 C13 121.2(15) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C14 C13 C12 120.8(11) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
O19 C14 C13 119.2(9) . .
O19 C14 C9 122.3(8) . .
C13 C14 C9 118.4(9) . .
N4 C15 C16 122.4(7) . .
N4 C15 H15 124(6) . .
C16 C15 H15 113(6) . .
C118 C16 C17 120.3(8) . .
C118 C16 C15 124.0(7) . .
C17 C16 C15 115.3(8) . .
C18 C17 C16 122.8(12) . .
C18 C17 H17 118.6 . .
C16 C17 H17 118.6 . .
C17 C18 C67 115.1(16) . .
C17 C18 H18 122.4 . .
C67 C18 H18 122.4 . .
C28 C19 C30 122.4(12) . .
C28 C19 H19 118.8 . .
C30 C19 H19 118.8 . .
C118 C20 C67 116.2(12) . .
C118 C20 H20 121.9 . .
C67 C20 H20 121.9 . .
C26 C21 C22 117.3(6) . .
C26 C21 C117 124.4(6) . .
C22 C21 C117 118.3(6) . .
C23 C22 C21 121.4(7) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C24 C23 C22 119.6(8) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C25 122.1(8) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C26 C25 C24 119.8(7) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
O5 C26 C25 118.8(6) . .
O5 C26 C21 121.3(6) . .
C25 C26 C21 119.8(6) . .
N6 C27 C28 123.6(8) . .
N6 C27 H27 118(5) . .
C28 C27 H27 118(5) . .
C19 C28 C29 118.2(8) . .
C19 C28 C27 118.9(9) . .
C29 C28 C27 122.7(8) . .
O12 C29 C32 119.7(8) . .
O12 C29 C28 121.9(7) . .
C32 C29 C28 118.4(9) . .
C31 C30 C19 116.3(14) . .
C31 C30 H30 121.9 . .
C19 C30 H30 121.9 . .
C32 C31 C30 121.6(13) . .
C32 C31 H31 119.2 . .
C30 C31 H31 119.2 . .
C31 C32 C29 122.7(10) . .
C31 C32 H32 118.7 . .
C29 C32 H32 118.7 . .
N1 C33 C34 122.7(8) . .
N1 C33 H33 110(6) . .
C34 C33 H33 125(6) . .
C35 C34 C39 122.0(9) . .
C35 C34 C33 115.1(9) . .
C39 C34 C33 122.9(7) . .
C36 C35 C34 120.2(13) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C35 C36 C37 120.7(15) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C36 C37 C38 121.3(11) . .
C36 C37 H37 119.3 . .
C38 C37 H37 119.3 . .
C39 C38 C37 118.4(12) . .
C39 C38 H38 120.8 . .
C37 C38 H38 120.8 . .
O66 C39 C34 124.6(7) . .
O66 C39 C38 118.1(10) . .
C34 C39 C38 117.3(9) . .
O11 C40 O10 123.5(7) . .
O11 C40 C41 118.1(7) . .
O10 C40 C41 118.4(7) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O9 C42 O8 119.0(6) . .
O9 C42 C43 122.0(6) . .
O8 C42 C43 119.0(6) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O7 C44 O6 126.0(6) . .
O7 C44 C45 118.1(7) . .
O6 C44 C45 115.6(7) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O24 C46 O25 119.2(6) . .
O24 C46 C47 120.9(6) . .
O25 C46 C47 119.9(6) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O27 C48 O26 123.9(6) . .
O27 C48 C49A 111.4(10) . .
O26 C48 C49A 119.4(9) . .
O27 C48 C49B 121.0(10) . .
O26 C48 C49B 108.2(9) . .
C49A C48 C49B 53.0(9) . .
C48 C49A H49A 109.5 . .
C48 C49A H49B 109.5 . .
H49A C49A H49B 109.5 . .
C48 C49A H49C 109.5 . .
H49A C49A H49C 109.5 . .
H49B C49A H49C 109.5 . .
C48 C49B H49D 109.5 . .
C48 C49B H49E 109.5 . .
H49D C49B H49E 109.5 . .
C48 C49B H49F 109.5 . .
H49D C49B H49F 109.5 . .
H49E C49B H49F 109.5 . .
O14 C50 O15 120.8(6) . .
O14 C50 C51 121.7(7) . .
O15 C50 C51 117.6(7) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O33 C52 O34 118.0(7) . .
O33 C52 C53 122.2(7) . .
O34 C52 C53 119.8(7) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O41 C54 O35 124.3(6) . 1_655
O41 C54 C55 118.5(7) . .
O35 C54 C55 117.2(6) 1_655 .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N7 C56 C57 121.8(7) . .
N7 C56 H56 126(6) . .
C57 C56 H56 111(6) . .
C58 C57 C62 120.6(7) . .
C58 C57 C56 123.8(7) . .
C62 C57 C56 115.6(8) . .
O44 C58 C57 124.6(6) 1_455 .
O44 C58 C59 115.6(8) 1_455 .
C57 C58 C59 119.7(8) . .
C58 C59 C60 114.6(10) . .
C58 C59 H59 122.7 . .
C60 C59 H59 122.7 . .
C61 C60 C59 125.8(11) . .
C61 C60 H60 117.1 . .
C59 C60 H60 117.1 . .
C60 C61 C62 116.4(12) . .
C60 C61 H61 121.8 . .
C62 C61 H61 121.8 . .
C61 C62 C57 122.6(10) . .
C61 C62 H62 118.7 . .
C57 C62 H62 118.7 . .
N8 C63 C80 126.3(8) . .
N8 C63 H63 114(6) . .
C80 C63 H63 116(6) . .
O38 C64 O39 118.9(6) . .
O38 C64 C65 121.2(6) . .
O39 C64 C65 119.9(6) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N9 C66 C108 125.2(6) . .
N9 C66 H66 118(6) . .
C108 C66 H66 116(6) . .
C20 C67 C18 121.3(17) . .
C20 C67 H67 119.4 . .
C18 C67 H67 119.4 . .
N12 C68 C69 121.4(7) . 2_757
C70 C69 C74 119.6(7) . .
C70 C69 C68 117.0(7) . 2_757
C74 C69 C68 123.4(7) . 2_757
C71 C70 C69 120.1(8) . .
C71 C70 H70 120.0 . .
C69 C70 H70 120.0 . .
C72 C71 C70 120.1(9) . .
C72 C71 H71 119.9 . .
C70 C71 H71 119.9 . .
C71 C72 C73 121.1(8) . .
C71 C72 H72 119.4 . .
C73 C72 H72 119.4 . .
C72 C73 C74 122.7(8) . .
C72 C73 H73 118.7 . .
C74 C73 H73 118.7 . .
O63 C74 C73 120.0(7) . .
O63 C74 C69 123.6(6) . .
C73 C74 C69 116.4(7) . .
O47 C75 C80 121.6(7) . .
O47 C75 C76 116.2(7) . .
C80 C75 C76 122.2(7) . .
C75 C76 C77 117.8(9) . .
C75 C76 H76 121.1 . .
C77 C76 H76 121.1 . .
C78 C77 C76 119.1(9) . .
C78 C77 H77 120.4 . .
C76 C77 H77 120.4 . .
C77 C78 C79 122.9(9) . .
C77 C78 H78 118.6 . .
C79 C78 H78 118.6 . .
C78 C79 C80 120.4(9) . .
C78 C79 H79 119.8 . .
C80 C79 H79 119.8 . .
C75 C80 C79 117.4(8) . .
C75 C80 C63 124.7(7) . .
C79 C80 C63 117.6(8) . .
N13 C81 C82 150.8(12) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O56 C83 O57 118.3(6) . .
O56 C83 C84 123.0(6) . .
O57 C83 C84 118.7(6) . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
N10 C85 C86 122.6(7) . 2_657
N10 C85 H85 128(5) . .
C86 C85 H85 109(5) 2_657 .
C87 C86 C91 119.4(8) . .
C87 C86 C85 117.4(8) . 2_657
C91 C86 C85 123.2(7) . 2_657
C86 C87 C88 120.5(10) . .
C86 C87 H87 119.7 . .
C88 C87 H87 119.7 . .
C89 C88 C87 119.6(9) . .
C89 C88 H88 120.2 . .
C87 C88 H88 120.2 . .
C90 C89 C88 118.6(9) . .
C90 C89 H89 120.7 . .
C88 C89 H89 120.7 . .
C89 C90 C91 124.8(9) . .
C89 C90 H90 117.6 . .
C91 C90 H90 117.6 . .
O59 C91 C90 119.7(8) . .
O59 C91 C86 123.3(8) . .
C90 C91 C86 117.0(8) . .
N11 C92 C93 124.6(6) . 2_657
C94 C93 C98 118.6(8) . .
C94 C93 C92 117.3(7) . 2_657
C98 C93 C92 124.0(7) . 2_657
C93 C94 C95 122.0(9) . .
C93 C94 H94 119.0 . .
C95 C94 H94 119.0 . .
C96 C95 C94 119.1(9) . .
C96 C95 H95 120.4 . .
C94 C95 H95 120.4 . .
C95 C96 C97 121.5(10) . .
C95 C96 H96 119.2 . .
C97 C96 H96 119.2 . .
C96 C97 C98 119.2(9) . .
C96 C97 H97 120.4 . .
C98 C97 H97 120.4 . .
O60 C98 C93 123.9(7) . .
O60 C98 C97 116.6(7) . .
C93 C98 C97 119.4(7) . .
O55 C99 O40 125.3(6) . 2_757
O55 C99 C100 121.6(6) . .
O40 C99 C100 113.1(6) 2_757 .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
O32 C101 O54 125.5(7) . 2_657
O32 C101 C102 118.0(7) . .
O54 C101 C102 116.5(7) 2_657 .
C101 C102 H7A 109.5 . .
C101 C102 H7B 109.5 . .
H7A C102 H7B 109.5 . .
C101 C102 H7C 109.5 . .
H7A C102 H7C 109.5 . .
H7B C102 H7C 109.5 . .
O64 C103 C104 119.3(6) . .
O64 C103 C108 120.8(6) . .
C104 C103 C108 119.8(6) . .
C105 C104 C103 120.7(7) . .
C105 C104 H104 119.6 . .
C103 C104 H104 119.6 . .
C104 C105 C106 120.3(7) . .
C104 C105 H105 119.9 . .
C106 C105 H105 119.9 . .
C107 C106 C105 119.7(8) . .
C107 C106 H106 120.1 . .
C105 C106 H106 120.1 . .
C106 C107 C108 122.7(8) . .
C106 C107 H107 118.7 . .
C108 C107 H107 118.7 . .
C107 C108 C103 116.8(6) . .
C107 C108 C66 118.9(7) . .
C103 C108 C66 124.2(7) . .
C110 C109 N14 111.1(16) . .
C110 C109 H9A 109.4 . .
N14 C109 H9A 109.4 . .
C110 C109 H9B 109.4 . .
N14 C109 H9B 109.4 . .
H9A C109 H9B 108.0 . .
C109 C110 H8A 109.5 . .
C109 C110 H8B 109.5 . .
H8A C110 H8B 109.5 . .
C109 C110 H8C 109.5 . .
H8A C110 H8C 109.5 . .
H8B C110 H8C 109.5 . .
N14 C111 C112 116.1(14) . .
N14 C111 H14A 108.3 . .
C112 C111 H14A 108.3 . .
N14 C111 H14B 108.3 . .
C112 C111 H14B 108.3 . .
H14A C111 H14B 107.4 . .
C111 C112 H15C 109.5 . .
C111 C112 H15D 109.5 . .
H15C C112 H15D 109.5 . .
C111 C112 H15E 109.5 . .
H15C C112 H15E 109.5 . .
H15D C112 H15E 109.5 . .
C114 C113 N14 110.1(11) . .
C114 C113 H16A 109.6 . .
N14 C113 H16A 109.6 . .
C114 C113 H16B 109.6 . .
N14 C113 H16B 109.6 . .
H16A C113 H16B 108.2 . .
C113 C114 H26A 109.5 . .
C113 C114 H26B 109.5 . .
H26A C114 H26B 109.5 . .
C113 C114 H26C 109.5 . .
H26A C114 H26C 109.5 . .
H26B C114 H26C 109.5 . .
N14 C115 C116 116.2(15) . .
N14 C115 H27A 108.2 . .
C116 C115 H27A 108.2 . .
N14 C115 H27B 108.2 . .
C116 C115 H27B 108.2 . .
H27A C115 H27B 107.4 . .
C115 C116 H28A 109.5 . .
C115 C116 H28B 109.5 . .
H28A C116 H28B 109.5 . .
C115 C116 H28C 109.5 . .
H28A C116 H28C 109.5 . .
H28B C116 H28C 109.5 . .
N5 C117 C21 125.1(7) . .
N5 C117 H117 112(5) . .
C21 C117 H117 118(5) . .
O17 C118 C20 115.2(8) . .
O17 C118 C16 123.4(7) . .
C20 C118 C16 121.4(8) . .
Mn8 O1 Mn1 120.8(3) . .
Mn8 O1 Mn2 118.9(2) . .
Mn1 O1 Mn2 103.4(2) . .
Mn2 O2 Mn5 118.8(2) . .
Mn2 O2 Mn7 121.3(2) . .
Mn5 O2 Mn7 104.2(2) . .
Mn4 O3 Mn3 112.82(18) . .
Mn4 O3 Mn6 113.8(2) . .
Mn3 O3 Mn6 116.13(18) . .
Mn7 O4 Mn9 119.1(2) . .
Mn7 O4 Mn8 121.4(2) . .
Mn9 O4 Mn8 105.5(2) . .
C26 O5 Mn7 130.1(4) . .
C26 O5 Mn5 141.7(4) . .
Mn7 O5 Mn5 88.03(16) . .
C44 O6 Mn4 134.9(5) . .
C44 O7 Mn3 122.5(4) . .
C42 O8 Mn3 96.9(4) . .
C42 O8 Mn1 136.8(4) . .
Mn3 O8 Mn1 121.66(19) . .
C42 O9 Mn14 140.9(4) . .
C42 O9 Mn3 87.9(4) . .
Mn14 O9 Mn3 125.6(2) . .
C40 O10 Mn4 132.4(5) . .
C40 O11 Mn6 133.4(5) . .
C29 O12 Mn5 128.4(5) . .
N6 O13 Mn7 104.8(4) . .
N6 O13 Mn4 117.7(4) . .
Mn7 O13 Mn4 115.5(2) . .
C50 O14 Mn10 139.1(4) . .
C50 O14 Mn4 88.3(4) . .
Mn10 O14 Mn4 129.9(2) . .
C50 O15 Mn9 138.5(5) . .
C50 O15 Mn4 93.3(4) . .
Mn9 O15 Mn4 124.3(2) . .
N5 O16 Mn9 117.8(4) . .
C118 O17 Mn9 129.2(5) . .
N4 O18 Mn3 118.5(4) . .
N4 O18 Mn8 104.3(3) . .
Mn3 O18 Mn8 115.94(19) . .
C14 O19 Mn8 130.5(6) . .
C14 O19 Mn9 136.3(6) . .
Mn8 O19 Mn9 87.67(19) . .
N3 O20 Mn1 116.1(4) . .
C7 O21 Mn2 131.8(5) . .
C7 O21 Mn1 136.8(5) . .
Mn2 O21 Mn1 88.60(17) . .
N2 O22 Mn5 118.0(4) . .
N1 O23 Mn2 104.9(3) . .
N1 O23 Mn6 118.4(3) . .
Mn2 O23 Mn6 118.5(2) . .
C46 O24 Mn5 135.2(4) . .
C46 O24 Mn6 95.6(4) . .
Mn5 O24 Mn6 123.6(2) . .
C46 O25 Mn18 139.6(4) . .
C46 O25 Mn6 87.9(4) . .
Mn18 O25 Mn6 132.37(19) . .
C48 O26 Mn6 126.3(5) . .
C48 O27 Mn3 132.5(5) . .
C101 O32 Mn11 134.4(5) . .
C52 O33 Mn10 142.0(5) . .
C52 O33 Mn11 88.9(4) . .
Mn10 O33 Mn11 125.2(2) . .
C52 O34 Mn11 96.8(4) . .
C52 O34 Mn12 137.8(5) . .
Mn11 O34 Mn12 120.5(2) . .
C54 O35 Mn11 126.8(4) 1_455 .
N7 O36 Mn11 117.9(4) . .
N7 O36 Mn13 104.4(4) . .
Mn11 O36 Mn13 114.78(19) . .
N8 O37 Mn12 116.6(4) . .
C64 O38 Mn14 137.1(4) . .
C64 O38 Mn15 89.5(4) . .
Mn14 O38 Mn15 130.7(2) . .
C64 O39 Mn16 135.9(4) . .
C64 O39 Mn15 94.6(4) . .
Mn16 O39 Mn15 123.4(2) . .
C99 O40 Mn15 132.3(4) 2_757 .
C54 O41 Mn15 133.8(5) . .
Mn15 O42 Mn11 112.39(18) 1_455 .
Mn15 O42 Mn19 115.61(19) 1_455 2_657
Mn11 O42 Mn19 115.62(19) . 2_657
N12 O43 Mn15 117.1(3) . .
N12 O43 Mn17 105.0(3) . .
Mn15 O43 Mn17 117.2(2) . .
C58 O44 Mn16 127.1(5) 1_655 .
Mn17 O45 Mn16 120.0(2) 1_455 1_455
Mn17 O45 Mn13 120.0(2) 1_455 .
Mn16 O45 Mn13 103.5(2) 1_455 .
N9 O46 Mn16 117.4(3) . .
C75 O47 Mn13 130.9(5) . .
C75 O47 Mn16 135.5(4) . 1_455
Mn13 O47 Mn16 88.71(18) . 1_455
C101 O54 Mn19 125.6(5) 2_657 .
C99 O55 Mn19 133.1(4) . .
C83 O56 Mn18 136.8(4) . .
C83 O56 Mn19 88.2(4) . .
Mn18 O56 Mn19 132.60(19) . .
C83 O57 Mn20 134.9(4) . .
C83 O57 Mn19 97.3(4) . .
Mn20 O57 Mn19 124.26(19) . .
N10 O58 Mn19 117.8(3) . .
N10 O58 Mn21 107.2(3) . .
Mn19 O58 Mn21 113.5(2) . .
C91 O59 Mn12 127.3(5) . .
C98 O60 Mn21 128.1(5) . 2_657
C98 O60 Mn12 133.1(4) . .
Mn21 O60 Mn12 88.17(17) 2_657 .
N11 O61 Mn20 117.8(3) . .
Mn21 O62 Mn20 119.4(2) 2_757 2_757
Mn21 O62 Mn17 122.3(2) 2_757 .
Mn20 O62 Mn17 102.8(2) 2_757 .
C74 O63 Mn20 128.3(4) . .
C103 O64 Mn17 131.7(4) . .
C103 O64 Mn20 132.7(4) . 2_757
Mn17 O64 Mn20 87.63(17) . 2_757
Mn13 O65 Mn12 119.4(2) . .
Mn13 O65 Mn21 120.5(2) . 2_657
Mn12 O65 Mn21 104.8(2) . 2_657
C39 O66 Mn1 127.2(6) . .
C33 N1 O23 115.7(6) . .
C33 N1 Mn1 128.3(6) . .
O23 N1 Mn1 115.7(4) . .
C1 N2 O22 113.7(6) . .
C1 N2 Mn2 127.2(6) . .
O22 N2 Mn2 119.0(4) . .
C8 N3 O20 113.0(7) . .
C8 N3 Mn8 125.3(7) . .
O20 N3 Mn8 121.7(5) . .
C15 N4 O18 115.3(6) . .
C15 N4 Mn9 127.0(5) . .
O18 N4 Mn9 117.7(4) . .
C117 N5 O16 115.3(6) . .
C117 N5 Mn7 126.1(5) . .
O16 N5 Mn7 118.5(4) . .
C27 N6 O13 116.4(6) . .
C27 N6 Mn5 125.8(5) . .
O13 N6 Mn5 117.6(4) . .
C56 N7 O36 115.1(6) . .
C56 N7 Mn16 128.3(5) . 1_455
O36 N7 Mn16 116.4(4) . 1_455
C63 N8 O37 115.6(7) . .
C63 N8 Mn13 124.8(6) . .
O37 N8 Mn13 119.6(4) . .
C66 N9 O46 114.3(5) . .
C66 N9 Mn17 127.0(5) . .
O46 N9 Mn17 118.6(4) . .
C85 N10 O58 118.7(6) . .
C85 N10 Mn12 125.7(6) . 2_657
O58 N10 Mn12 115.4(4) . 2_657
C92 N11 O61 114.9(5) . .
C92 N11 Mn21 126.1(5) . .
O61 N11 Mn21 119.0(4) . .
C68 N12 O43 115.0(5) . .
C68 N12 Mn20 128.6(4) . 2_757
O43 N12 Mn20 116.1(4) . 2_757
C81 N13 Mn18 132.8(8) . .
C115 N14 C113 116.6(14) . .
C115 N14 C111 108.7(12) . .
C113 N14 C111 109.9(9) . .
C115 N14 C109 109.0(12) . .
C113 N14 C109 107.1(10) . .
C111 N14 C109 105.1(13) . .
O66 Mn1 O1 176.4(2) . .
O66 Mn1 O20 89.1(2) . .
O1 Mn1 O20 91.5(2) . .
O66 Mn1 N1 90.2(3) . .
O1 Mn1 N1 88.7(2) . .
O20 Mn1 N1 173.4(2) . .
O66 Mn1 O8 97.40(19) . .
O1 Mn1 O8 86.07(18) . .
O20 Mn1 O8 96.7(2) . .
N1 Mn1 O8 89.92(19) . .
O66 Mn1 O21 103.02(19) . .
O1 Mn1 O21 73.34(18) . .
O20 Mn1 O21 97.5(2) . .
N1 Mn1 O21 76.23(19) . .
O8 Mn1 O21 155.20(18) . .
O66 Mn1 Mn2 137.61(16) . .
O1 Mn1 Mn2 38.95(13) . .
O20 Mn1 Mn2 109.84(16) . .
N1 Mn1 Mn2 66.70(16) . .
O8 Mn1 Mn2 116.58(13) . .
O21 Mn1 Mn2 38.99(12) . .
O2 Mn2 O21 176.2(2) . .
O2 Mn2 O1 94.34(19) . .
O21 Mn2 O1 84.6(2) . .
O2 Mn2 N2 89.8(2) . .
O21 Mn2 N2 91.3(2) . .
O1 Mn2 N2 175.6(2) . .
O2 Mn2 O23 93.34(18) . .
O21 Mn2 O23 90.0(2) . .
O1 Mn2 O23 80.44(18) . .
N2 Mn2 O23 97.9(2) . .
O2 Mn2 Br1 84.77(13) . .
O21 Mn2 Br1 91.53(16) . .
O1 Mn2 Br1 84.20(13) . .
N2 Mn2 Br1 97.60(17) . .
O23 Mn2 Br1 164.34(12) . .
O2 Mn2 Mn1 127.83(13) . .
O21 Mn2 Mn1 52.41(13) . .
O1 Mn2 Mn1 37.64(14) . .
N2 Mn2 Mn1 137.98(19) . .
O23 Mn2 Mn1 65.91(13) . .
Br1 Mn2 Mn1 103.14(5) . .
O2 Mn2 Mn5 31.04(13) . .
O21 Mn2 Mn5 150.95(15) . .
O1 Mn2 Mn5 123.67(15) . .
N2 Mn2 Mn5 60.19(19) . .
O23 Mn2 Mn5 88.53(13) . .
Br1 Mn2 Mn5 97.52(4) . .
Mn1 Mn2 Mn5 148.47(5) . .
O3 Mn3 O7 108.88(17) . .
O3 Mn3 O18 98.10(16) . .
O7 Mn3 O18 92.30(18) . .
O3 Mn3 O27 90.93(16) . .
O7 Mn3 O27 86.32(18) . .
O18 Mn3 O27 170.83(17) . .
O3 Mn3 O8 109.20(16) . .
O7 Mn3 O8 141.89(17) . .
O18 Mn3 O8 83.89(18) . .
O27 Mn3 O8 91.59(18) . .
O3 Mn3 O9 162.40(16) . .
O7 Mn3 O9 86.34(16) . .
O18 Mn3 O9 89.83(16) . .
O27 Mn3 O9 81.04(16) . .
O8 Mn3 O9 55.83(14) . .
O3 Mn4 O10 104.77(17) . .
O3 Mn4 O6 93.87(16) . .
O10 Mn4 O6 89.87(18) . .
O3 Mn4 O13 94.82(16) . .
O10 Mn4 O13 94.05(17) . .
O6 Mn4 O13 169.22(17) . .
O3 Mn4 O15 108.50(17) . .
O10 Mn4 O15 146.67(18) . .
O6 Mn4 O15 89.86(17) . .
O13 Mn4 O15 81.35(16) . .
O3 Mn4 O14 164.30(17) . .
O10 Mn4 O14 90.11(17) . .
O6 Mn4 O14 80.97(16) . .
O13 Mn4 O14 88.98(16) . .
O15 Mn4 O14 56.98(16) . .
O12 Mn5 O2 174.6(2) . .
O12 Mn5 O22 89.9(2) . .
O2 Mn5 O22 91.5(2) . .
O12 Mn5 N6 90.6(2) . .
O2 Mn5 N6 87.6(2) . .
O22 Mn5 N6 175.4(2) . .
O12 Mn5 O24 98.21(19) . .
O2 Mn5 O24 86.82(17) . .
O22 Mn5 O24 95.06(19) . .
N6 Mn5 O24 89.4(2) . .
O12 Mn5 O5 102.21(19) . .
O2 Mn5 O5 72.45(17) . .
O22 Mn5 O5 98.98(19) . .
N6 Mn5 O5 76.4(2) . .
O24 Mn5 O5 155.13(15) . .
O12 Mn5 Mn7 136.75(16) . .
O2 Mn5 Mn7 38.07(13) . .
O22 Mn5 Mn7 109.94(17) . .
N6 Mn5 Mn7 66.80(17) . .
O24 Mn5 Mn7 116.89(12) . .
O5 Mn5 Mn7 38.66(10) . .
O12 Mn5 Mn2 152.35(18) . .
O2 Mn5 Mn2 30.20(13) . .
O22 Mn5 Mn2 62.75(16) . .
N6 Mn5 Mn2 117.01(17) . .
O24 Mn5 Mn2 81.12(13) . .
O5 Mn5 Mn2 87.20(13) . .
Mn7 Mn5 Mn2 63.40(4) . .
O3 Mn6 O26 102.97(17) . .
O3 Mn6 O11 98.25(17) . .
O26 Mn6 O11 89.28(19) . .
O3 Mn6 O23 93.87(17) . .
O26 Mn6 O23 95.04(19) . .
O11 Mn6 O23 165.89(17) . .
O3 Mn6 O24 109.21(16) . .
O26 Mn6 O24 147.66(17) . .
O11 Mn6 O24 89.21(17) . .
O23 Mn6 O24 79.96(17) . .
O3 Mn6 O25 165.82(15) . .
O26 Mn6 O25 91.20(17) . .
O11 Mn6 O25 81.88(17) . .
O23 Mn6 O25 84.60(17) . .
O24 Mn6 O25 56.63(15) . .
O4 Mn7 O5 174.5(2) . .
O4 Mn7 O2 94.45(18) . .
O5 Mn7 O2 85.77(19) . .
O4 Mn7 N5 88.9(2) . .
O5 Mn7 N5 90.8(2) . .
O2 Mn7 N5 176.42(19) . .
O4 Mn7 O13 96.21(18) . .
O5 Mn7 O13 89.2(2) . .
O2 Mn7 O13 80.92(18) . .
N5 Mn7 O13 100.1(2) . .
O4 Mn7 Br1 82.95(14) . .
O5 Mn7 Br1 91.68(17) . .
O2 Mn7 Br1 82.00(14) . .
N5 Mn7 Br1 97.12(18) . .
O13 Mn7 Br1 162.78(12) . .
O4 Mn7 Mn5 128.68(13) . .
O5 Mn7 Mn5 53.32(14) . .
O2 Mn7 Mn5 37.70(13) . .
N5 Mn7 Mn5 139.67(16) . .
O13 Mn7 Mn5 65.89(11) . .
Br1 Mn7 Mn5 101.21(4) . .
O4 Mn7 Mn9 30.57(13) . .
O5 Mn7 Mn9 150.50(15) . .
O2 Mn7 Mn9 123.31(12) . .
N5 Mn7 Mn9 60.20(15) . .
O13 Mn7 Mn9 90.67(11) . .
Br1 Mn7 Mn9 96.90(4) . .
Mn5 Mn7 Mn9 149.55(4) . .
O1 Mn8 O19 176.52(19) . .
O1 Mn8 O4 94.57(19) . .
O19 Mn8 O4 84.9(2) . .
O1 Mn8 N3 87.8(2) . .
O19 Mn8 N3 92.9(3) . .
O4 Mn8 N3 177.0(2) . .
O1 Mn8 O18 93.31(18) . .
O19 Mn8 O18 90.01(18) . .
O4 Mn8 O18 80.76(17) . .
N3 Mn8 O18 97.2(2) . .
O1 Mn8 Br1 84.83(13) . .
O19 Mn8 Br1 91.69(14) . .
O4 Mn8 Br1 83.34(12) . .
N3 Mn8 Br1 98.79(18) . .
O18 Mn8 Br1 163.80(13) . .
O1 Mn8 Mn9 127.06(15) . .
O19 Mn8 Mn9 53.63(16) . .
O4 Mn8 Mn9 36.93(12) . .
N3 Mn8 Mn9 140.1(2) . .
O18 Mn8 Mn9 65.74(12) . .
Br1 Mn8 Mn9 102.71(4) . .
O17 Mn9 O4 175.0(2) . .
O17 Mn9 O16 90.1(2) . .
O4 Mn9 O16 92.04(18) . .
O17 Mn9 N4 89.9(2) . .
O4 Mn9 N4 87.5(2) . .
O16 Mn9 N4 174.3(2) . .
O17 Mn9 O15 97.4(2) . .
O4 Mn9 O15 86.94(18) . .
O16 Mn9 O15 95.2(2) . .
N4 Mn9 O15 90.5(2) . .
O17 Mn9 O19 103.5(2) . .
O4 Mn9 O19 71.67(18) . .
O16 Mn9 O19 99.3(2) . .
N4 Mn9 O19 75.1(2) . .
O15 Mn9 O19 154.45(17) . .
O17 Mn9 Mn8 137.38(19) . .
O4 Mn9 Mn8 37.61(14) . .
O16 Mn9 Mn8 110.91(15) . .
N4 Mn9 Mn8 65.64(16) . .
O15 Mn9 Mn8 116.10(12) . .
O19 Mn9 Mn8 38.70(11) . .
O17 Mn9 Mn7 152.94(16) . .
O4 Mn9 Mn7 30.30(13) . .
O16 Mn9 Mn7 63.35(13) . .
N4 Mn9 Mn7 117.06(17) . .
O15 Mn9 Mn7 80.83(11) . .
O19 Mn9 Mn7 86.98(11) . .
Mn8 Mn9 Mn7 63.53(3) . .
O29 Mn10 O14 86.27(18) . .
O29 Mn10 O31 174.7(2) . .
O14 Mn10 O31 93.37(18) . .
O29 Mn10 O30 90.53(19) . .
O14 Mn10 O30 170.11(18) . .
O31 Mn10 O30 90.68(19) . .
O29 Mn10 O28 93.1(2) . .
O14 Mn10 O28 84.39(18) . .
O31 Mn10 O28 92.1(2) . .
O30 Mn10 O28 86.45(19) . .
O29 Mn10 O33 92.07(19) . .
O14 Mn10 O33 99.44(17) . .
O31 Mn10 O33 82.75(18) . .
O30 Mn10 O33 90.01(18) . .
O28 Mn10 O33 173.74(19) . .
O42 Mn11 O35 106.19(17) . .
O42 Mn11 O36 98.97(17) . .
O35 Mn11 O36 91.80(17) . .
O42 Mn11 O32 90.82(16) . .
O35 Mn11 O32 86.45(18) . .
O36 Mn11 O32 170.15(18) . .
O42 Mn11 O34 111.02(16) . .
O35 Mn11 O34 142.78(17) . .
O36 Mn11 O34 82.12(17) . .
O32 Mn11 O34 93.41(18) . .
O42 Mn11 O33 164.55(16) . .
O35 Mn11 O33 87.40(16) . .
O36 Mn11 O33 87.66(17) . .
O32 Mn11 O33 82.58(17) . .
O34 Mn11 O33 55.81(15) . .
O59 Mn12 O65 175.8(2) . .
O59 Mn12 O37 88.2(2) . .
O65 Mn12 O37 92.2(2) . .
O59 Mn12 N10 90.5(2) . 2_657
O65 Mn12 N10 88.7(2) . 2_657
O37 Mn12 N10 175.9(2) . 2_657
O59 Mn12 O34 96.9(2) . .
O65 Mn12 O34 87.11(18) . .
O37 Mn12 O34 97.20(19) . .
N10 Mn12 O34 86.8(2) 2_657 .
O59 Mn12 O60 103.09(19) . .
O65 Mn12 O60 72.76(17) . .
O37 Mn12 O60 99.39(19) . .
N10 Mn12 O60 77.07(19) 2_657 .
O34 Mn12 O60 154.27(17) . .
O59 Mn12 Mn21 137.93(16) . 2_657
O65 Mn12 Mn21 38.27(13) . 2_657
O37 Mn12 Mn21 110.36(17) . 2_657
N10 Mn12 Mn21 68.21(17) 2_657 2_657
O34 Mn12 Mn21 116.63(13) . 2_657
O60 Mn12 Mn21 38.53(11) . 2_657
O59 Mn12 Mn13 151.18(18) . .
O65 Mn12 Mn13 30.28(13) . .
O37 Mn12 Mn13 63.51(15) . .
N10 Mn12 Mn13 118.05(17) 2_657 .
O34 Mn12 Mn13 82.12(12) . .
O60 Mn12 Mn13 87.84(11) . .
Mn21 Mn12 Mn13 63.67(3) 2_657 .
O65 Mn13 O47 176.0(2) . .
O65 Mn13 O45 95.09(18) . .
O47 Mn13 O45 84.58(19) . .
O65 Mn13 N8 89.3(2) . .
O47 Mn13 N8 91.1(2) . .
O45 Mn13 N8 175.4(2) . .
O65 Mn13 O36 94.53(18) . .
O47 Mn13 O36 89.40(18) . .
O45 Mn13 O36 81.38(18) . .
N8 Mn13 O36 96.9(2) . .
O65 Mn13 Br3 84.49(14) . .
O47 Mn13 Br3 91.48(15) . .
O45 Mn13 Br3 82.67(13) . .
N8 Mn13 Br3 99.14(18) . .
O36 Mn13 Br3 163.87(13) . .
O65 Mn13 Mn16 128.86(14) . 1_455
O47 Mn13 Mn16 52.23(14) . 1_455
O45 Mn13 Mn16 37.84(12) . 1_455
N8 Mn13 Mn16 137.55(17) . 1_455
O36 Mn13 Mn16 66.20(12) . 1_455
Br3 Mn13 Mn16 101.99(4) . 1_455
O65 Mn13 Mn12 30.36(14) . .
O47 Mn13 Mn12 150.95(15) . .
O45 Mn13 Mn12 123.84(13) . .
N8 Mn13 Mn12 60.30(18) . .
O36 Mn13 Mn12 89.28(12) . .
Br3 Mn13 Mn12 97.63(4) . .
Mn16 Mn13 Mn12 149.14(5) 1_455 .
O38 Mn14 O51 170.38(16) . .
O38 Mn14 O50 84.74(17) . .
O51 Mn14 O50 91.85(19) . .
O38 Mn14 O48 94.34(18) . .
O51 Mn14 O48 90.14(19) . .
O50 Mn14 O48 172.86(17) . .
O38 Mn14 O9 98.19(16) . .
O51 Mn14 O9 90.79(17) . .
O50 Mn14 O9 89.98(16) . .
O48 Mn14 O9 83.14(17) . .
O38 Mn14 O49 85.64(17) . .
O51 Mn14 O49 85.47(17) . .
O50 Mn14 O49 91.70(17) . .
O48 Mn14 O49 95.30(18) . .
O9 Mn14 O49 175.95(18) . .
O42 Mn15 O40 103.45(16) 1_655 .
O42 Mn15 O41 96.60(16) 1_655 .
O40 Mn15 O41 90.16(17) . .
O42 Mn15 O43 94.58(17) 1_655 .
O40 Mn15 O43 94.58(16) . .
O41 Mn15 O43 166.50(16) . .
O42 Mn15 O39 109.47(17) 1_655 .
O40 Mn15 O39 146.95(17) . .
O41 Mn15 O39 88.97(16) . .
O43 Mn15 O39 80.16(15) . .
O42 Mn15 O38 165.46(16) 1_655 .
O40 Mn15 O38 91.08(16) . .
O41 Mn15 O38 82.89(16) . .
O43 Mn15 O38 84.38(16) . .
O39 Mn15 O38 56.04(16) . .
O44 Mn16 O45 177.0(2) . 1_655
O44 Mn16 O46 89.4(2) . .
O45 Mn16 O46 91.85(18) 1_655 .
O44 Mn16 N7 89.5(2) . 1_655
O45 Mn16 N7 88.9(2) 1_655 1_655
O46 Mn16 N7 174.1(2) . 1_655
O44 Mn16 O39 96.71(19) . .
O45 Mn16 O39 85.86(17) 1_655 .
O46 Mn16 O39 94.83(19) . .
N7 Mn16 O39 91.1(2) 1_655 .
O44 Mn16 O47 104.07(18) . 1_655
O45 Mn16 O47 73.09(17) 1_655 1_655
O46 Mn16 O47 98.13(19) . 1_655
N7 Mn16 O47 76.5(2) 1_655 1_655
O39 Mn16 O47 155.52(16) . 1_655
O44 Mn16 Mn13 138.42(15) . 1_655
O45 Mn16 Mn13 38.62(14) 1_655 1_655
O46 Mn16 Mn13 110.32(14) . 1_655
N7 Mn16 Mn13 67.06(15) 1_655 1_655
O39 Mn16 Mn13 116.66(12) . 1_655
O47 Mn16 Mn13 39.06(11) 1_655 1_655
O44 Mn16 Mn17 152.26(16) . .
O45 Mn16 Mn17 29.62(13) 1_655 .
O46 Mn16 Mn17 63.48(12) . .
N7 Mn16 Mn17 118.03(15) 1_655 .
O39 Mn16 Mn17 80.79(11) . .
O47 Mn16 Mn17 86.54(11) 1_655 .
Mn13 Mn16 Mn17 63.07(3) 1_655 .
O45 Mn17 O64 175.5(2) 1_655 .
O45 Mn17 O62 94.08(18) 1_655 .
O64 Mn17 O62 85.65(18) . .
O45 Mn17 N9 89.6(2) 1_655 .
O64 Mn17 N9 90.8(2) . .
O62 Mn17 N9 175.5(2) . .
O45 Mn17 O43 93.64(18) 1_655 .
O64 Mn17 O43 90.77(18) . .
O62 Mn17 O43 81.49(17) . .
N9 Mn17 O43 95.77(19) . .
O45 Mn17 Br3 84.96(14) 1_655 1_655
O64 Mn17 Br3 90.54(15) . 1_655
O62 Mn17 Br3 82.59(14) . 1_655
N9 Mn17 Br3 100.27(16) . 1_655
O43 Mn17 Br3 163.88(12) . 1_655
O45 Mn17 Mn20 128.31(14) 1_655 2_757
O64 Mn17 Mn20 53.03(13) . 2_757
O62 Mn17 Mn20 38.45(13) . 2_757
N9 Mn17 Mn20 137.11(16) . 2_757
O43 Mn17 Mn20 66.37(10) . 2_757
Br3 Mn17 Mn20 102.05(4) 1_655 2_757
O45 Mn17 Mn16 30.35(12) 1_655 .
O64 Mn17 Mn16 150.85(14) . .
O62 Mn17 Mn16 123.15(13) . .
N9 Mn17 Mn16 60.17(16) . .
O43 Mn17 Mn16 89.49(10) . .
Br3 Mn17 Mn16 97.11(4) 1_655 .
Mn20 Mn17 Mn16 149.39(4) 2_757 .
N13 Mn18 O25 98.0(2) . .
N13 Mn18 O53 162.9(2) . .
O25 Mn18 O53 92.74(17) . .
N13 Mn18 O56 87.8(2) . .
O25 Mn18 O56 162.03(16) . .
O53 Mn18 O56 78.20(16) . .
N13 Mn18 O52 82.8(2) . .
O25 Mn18 O52 76.37(17) . .
O53 Mn18 O52 86.94(18) . .
O56 Mn18 O52 87.57(16) . .
N13 Mn18 Br2 102.67(16) . .
O25 Mn18 Br2 91.24(13) . .
O53 Mn18 Br2 90.28(13) . .
O56 Mn18 Br2 104.15(13) . .
O52 Mn18 Br2 167.14(13) . .
O54 Mn19 O42 103.54(17) . 2_657
O54 Mn19 O55 87.58(18) . .
O42 Mn19 O55 97.27(16) 2_657 .
O54 Mn19 O57 148.01(16) . .
O42 Mn19 O57 108.44(16) 2_657 .
O55 Mn19 O57 88.02(17) . .
O54 Mn19 O58 94.91(18) . .
O42 Mn19 O58 95.92(16) 2_657 .
O55 Mn19 O58 165.61(16) . .
O57 Mn19 O58 82.35(17) . .
O54 Mn19 O56 91.91(16) . .
O42 Mn19 O56 164.52(16) 2_657 .
O55 Mn19 O56 82.31(16) . .
O57 Mn19 O56 56.10(15) . .
O58 Mn19 O56 83.44(16) . .
O63 Mn20 O62 175.3(2) . 2_757
O63 Mn20 O61 91.3(2) . .
O62 Mn20 O61 90.59(19) 2_757 .
O63 Mn20 N12 89.1(2) . 2_757
O62 Mn20 N12 88.5(2) 2_757 2_757
O61 Mn20 N12 173.0(2) . 2_757
O63 Mn20 O57 98.84(19) . .
O62 Mn20 O57 85.29(17) 2_757 .
O61 Mn20 O57 95.78(19) . .
N12 Mn20 O57 91.08(19) 2_757 .
O63 Mn20 O64 102.21(18) . 2_757
O62 Mn20 O64 73.28(16) 2_757 2_757
O61 Mn20 O64 95.29(18) . 2_757
N12 Mn20 O64 77.78(18) 2_757 2_757
O57 Mn20 O64 155.93(15) . 2_757
O63 Mn20 Mn17 136.54(15) . 2_757
O62 Mn20 Mn17 38.74(12) 2_757 2_757
O61 Mn20 Mn17 108.14(14) . 2_757
N12 Mn20 Mn17 67.15(16) 2_757 2_757
O57 Mn20 Mn17 116.65(11) . 2_757
O64 Mn20 Mn17 39.34(10) 2_757 2_757
O62 Mn21 O60 175.50(19) 2_757 2_657
O62 Mn21 O65 93.79(19) 2_757 2_657
O60 Mn21 O65 85.41(19) 2_657 2_657
O62 Mn21 N11 88.8(2) 2_757 .
O60 Mn21 N11 92.1(2) 2_657 .
O65 Mn21 N11 177.1(2) 2_657 .
O62 Mn21 O58 96.70(18) 2_757 .
O60 Mn21 O58 87.54(19) 2_657 .
O65 Mn21 O58 80.57(18) 2_657 .
N11 Mn21 O58 97.83(19) . .
O62 Mn21 Br3 81.87(13) 2_757 2_657
O60 Mn21 Br3 93.64(14) 2_657 2_657
O65 Mn21 Br3 82.85(14) 2_657 2_657
N11 Mn21 Br3 98.85(16) . 2_657
O58 Mn21 Br3 163.23(11) . 2_657
O62 Mn21 Mn12 127.34(13) 2_757 2_657
O60 Mn21 Mn12 53.31(14) 2_657 2_657
O65 Mn21 Mn12 36.97(13) 2_657 2_657
N11 Mn21 Mn12 140.12(17) . 2_657
O58 Mn21 Mn12 65.34(12) . 2_657
Br3 Mn21 Mn12 102.20(4) 2_657 2_657
Mn2 Br1 Mn8 69.16(3) . .
Mn2 Br1 Mn7 68.89(3) . .
Mn8 Br1 Mn7 68.99(3) . .
Mn17 Br3 Mn13 69.39(3) 1_455 .
Mn17 Br3 Mn21 70.16(3) 1_455 2_657
Mn13 Br3 Mn21 69.23(3) . 2_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.281(9) .
C1 C2 1.459(12) .
C2 C3 1.392(11) .
C2 C7 1.431(11) .
C3 C4 1.388(13) .
C3 H3 0.9300 .
C4 C5 1.399(14) .
C4 H4 0.9300 .
C5 C6 1.389(12) .
C5 H5 0.9300 .
C6 C7 1.400(12) .
C6 H6 0.9300 .
C7 O21 1.318(8) .
C8 N3 1.284(12) .
C8 C9 1.484(14) .
C8 H8 1.03(4) .
C9 C14 1.415(13) .
C9 C10 1.416(15) .
C10 C11 1.48(2) .
C10 H10 0.9300 .
C11 C12 1.289(17) .
C11 H11 0.9300 .
C12 C13 1.393(14) .
C12 H12 0.9300 .
C13 C14 1.388(13) .
C13 H13 0.9300 .
C14 O19 1.312(10) .
C15 N4 1.301(9) .
C15 C16 1.451(11) .
C15 H15 0.96(9) .
C16 C118 1.376(11) .
C16 C17 1.408(11) .
C17 C18 1.298(18) .
C17 H17 0.9300 .
C18 C67 1.47(2) .
C18 H18 0.9300 .
C19 C28 1.368(12) .
C19 C30 1.412(17) .
C19 H19 0.9300 .
C20 C118 1.363(12) .
C20 C67 1.445(18) .
C20 H20 0.9300 .
C21 C26 1.413(10) .
C21 C22 1.415(9) .
C21 C117 1.431(9) .
C22 C23 1.378(10) .
C22 H22 0.9300 .
C23 C24 1.318(12) .
C23 H23 0.9300 .
C24 C25 1.402(10) .
C24 H24 0.9300 .
C25 C26 1.370(9) .
C25 H25 0.9300 .
C26 O5 1.341(7) .
C27 N6 1.256(10) .
C27 C28 1.497(11) .
C27 H27 1.03(5) .
C28 C29 1.390(12) .
C29 O12 1.340(10) .
C29 C32 1.365(11) .
C30 C31 1.357(17) .
C30 H30 0.9300 .
C31 C32 1.329(13) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 N1 1.303(9) .
C33 C34 1.422(11) .
C33 H33 0.98(5) .
C34 C35 1.402(12) .
C34 C39 1.414(12) .
C35 C36 1.328(15) .
C35 H35 0.9300 .
C36 C37 1.390(18) .
C36 H36 0.9300 .
C37 C38 1.423(16) .
C37 H37 0.9300 .
C38 C39 1.420(12) .
C38 H38 0.9300 .
C39 O66 1.342(10) .
C40 O11 1.262(8) .
C40 O10 1.271(8) .
C40 C41 1.460(11) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 O9 1.251(7) .
C42 O8 1.282(7) .
C42 C43 1.468(10) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O7 1.252(8) .
C44 O6 1.268(8) .
C44 C45 1.542(9) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 O24 1.252(8) .
C46 O25 1.277(8) .
C46 C47 1.489(9) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 O27 1.232(9) .
C48 O26 1.287(9) .
C48 C49A 1.509(5) .
C48 C49B 1.512(5) .
C49A H49A 0.9600 .
C49A H49B 0.9600 .
C49A H49C 0.9600 .
C49B H49D 0.9600 .
C49B H49E 0.9600 .
C49B H49F 0.9600 .
C50 O14 1.244(9) .
C50 O15 1.292(8) .
C50 C51 1.531(10) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 O33 1.257(8) .
C52 O34 1.278(8) .
C52 C53 1.480(10) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 O41 1.248(7) .
C54 O35 1.265(8) 1_655
C54 C55 1.514(9) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 N7 1.274(8) .
C56 C57 1.437(10) .
C56 H56 0.93(5) .
C57 C58 1.372(11) .
C57 C62 1.399(11) .
C58 O44 1.340(9) 1_455
C58 C59 1.421(11) .
C59 C60 1.468(15) .
C59 H59 0.9300 .
C60 C61 1.317(15) .
C60 H60 0.9300 .
C61 C62 1.375(13) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 N8 1.302(9) .
C63 C80 1.417(11) .
C63 H63 0.97(4) .
C64 O38 1.257(8) .
C64 O39 1.270(7) .
C64 C65 1.500(9) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 N9 1.265(9) .
C66 C108 1.445(10) .
C66 H66 0.96(5) .
C67 H67 0.9300 .
C68 N12 1.291(8) .
C68 C69 1.442(9) 2_757
C69 C70 1.402(10) .
C69 C74 1.417(10) .
C69 C68 1.442(9) 2_757
C70 C71 1.396(11) .
C70 H70 0.9300 .
C71 C72 1.339(12) .
C71 H71 0.9300 .
C72 C73 1.348(11) .
C72 H72 0.9300 .
C73 C74 1.410(10) .
C73 H73 0.9300 .
C74 O63 1.331(8) .
C75 O47 1.349(8) .
C75 C80 1.359(10) .
C75 C76 1.408(10) .
C76 C77 1.409(11) .
C76 H76 0.9300 .
C77 C78 1.332(12) .
C77 H77 0.9300 .
C78 C79 1.356(12) .
C78 H78 0.9300 .
C79 C80 1.402(11) .
C79 H79 0.9300 .
C81 N13 1.069(5) .
C81 C82 1.537(5) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 O56 1.264(8) .
C83 O57 1.268(7) .
C83 C84 1.505(9) .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 N10 1.285(8) .
C85 C86 1.469(11) 2_657
C85 H85 1.05(10) .
C86 C87 1.384(11) .
C86 C91 1.416(11) .
C86 C85 1.469(11) 2_657
C87 C88 1.421(12) .
C87 H87 0.9300 .
C88 C89 1.367(13) .
C88 H88 0.9300 .
C89 C90 1.364(12) .
C89 H89 0.9300 .
C90 C91 1.372(11) .
C90 H90 0.9300 .
C91 O59 1.313(9) .
C92 N11 1.292(8) .
C92 C93 1.441(10) 2_657
C93 C94 1.369(10) .
C93 C98 1.388(10) .
C93 C92 1.441(10) 2_657
C94 C95 1.412(12) .
C94 H94 0.9300 .
C95 C96 1.340(13) .
C95 H95 0.9300 .
C96 C97 1.380(11) .
C96 H96 0.9300 .
C97 C98 1.435(11) .
C97 H97 0.9300 .
C98 O60 1.360(8) .
C99 O55 1.220(7) .
C99 O40 1.282(7) 2_757
C99 C100 1.542(10) .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
C101 O32 1.224(8) .
C101 O54 1.292(8) 2_657
C101 C102 1.550(13) .
C102 H7A 0.9600 .
C102 H7B 0.9600 .
C102 H7C 0.9600 .
C103 O64 1.328(7) .
C103 C104 1.392(9) .
C103 C108 1.428(9) .
C104 C105 1.365(10) .
C104 H104 0.9300 .
C105 C106 1.393(10) .
C105 H105 0.9300 .
C106 C107 1.354(11) .
C106 H106 0.9300 .
C107 C108 1.401(10) .
C107 H107 0.9300 .
C109 C110 1.55(3) .
C109 N14 1.627(18) .
C109 H9A 0.9700 .
C109 H9B 0.9700 .
C110 H8A 0.9600 .
C110 H8B 0.9600 .
C110 H8C 0.9600 .
C111 N14 1.601(18) .
C111 C112 1.611(5) .
C111 H14A 0.9700 .
C111 H14B 0.9700 .
C112 H15C 0.9600 .
C112 H15D 0.9600 .
C112 H15E 0.9600 .
C113 C114 1.518(5) .
C113 N14 1.548(15) .
C113 H16A 0.9700 .
C113 H16B 0.9700 .
C114 H26A 0.9600 .
C114 H26B 0.9600 .
C114 H26C 0.9600 .
C115 N14 1.432(16) .
C115 C116 1.577(19) .
C115 H27A 0.9700 .
C115 H27B 0.9700 .
C116 H28A 0.9600 .
C116 H28B 0.9600 .
C116 H28C 0.9600 .
C117 N5 1.278(8) .
C117 H117 1.02(5) .
C118 O17 1.339(9) .
O1 Mn8 1.860(4) .
O1 Mn1 1.878(5) .
O1 Mn2 1.934(4) .
O2 Mn2 1.850(5) .
O2 Mn5 1.896(4) .
O2 Mn7 1.912(4) .
O3 Mn4 2.107(4) .
O3 Mn3 2.108(4) .
O3 Mn6 2.125(4) .
O4 Mn7 1.866(4) .
O4 Mn9 1.881(4) .
O4 Mn8 1.911(5) .
O5 Mn7 1.878(4) .
O5 Mn5 2.412(5) .
O6 Mn4 2.213(4) .
O7 Mn3 2.123(4) .
O8 Mn3 2.217(5) .
O8 Mn1 2.222(4) .
O9 Mn14 2.193(4) .
O9 Mn3 2.428(4) .
O10 Mn4 2.111(5) .
O11 Mn6 2.182(5) .
O12 Mn5 1.848(5) .
O13 N6 1.368(7) .
O13 Mn7 2.214(5) .
O13 Mn4 2.220(4) .
O14 Mn10 2.151(5) .
O14 Mn4 2.376(4) .
O15 Mn9 2.209(5) .
O15 Mn4 2.239(5) .
O16 N5 1.377(6) .
O16 Mn9 1.916(5) .
O17 Mn9 1.870(5) .
O18 N4 1.366(7) .
O18 Mn3 2.162(5) .
O18 Mn8 2.192(4) .
O19 Mn8 1.889(5) .
O19 Mn9 2.432(5) .
O20 N3 1.365(8) .
O20 Mn1 1.919(6) .
O21 Mn2 1.883(5) .
O21 Mn1 2.371(4) .
O22 N2 1.360(7) .
O22 Mn5 1.916(5) .
O23 N1 1.392(7) .
O23 Mn2 2.174(4) .
O23 Mn6 2.186(5) .
O24 Mn5 2.188(4) .
O24 Mn6 2.218(4) .
O25 Mn18 2.191(4) .
O25 Mn6 2.371(4) .
O26 Mn6 2.140(4) .
O27 Mn3 2.189(5) .
O28 Mn10 2.188(5) .
O29 Mn10 2.150(5) .
O30 Mn10 2.186(5) .
O31 Mn10 2.178(5) .
O32 Mn11 2.189(5) .
O33 Mn10 2.210(4) .
O33 Mn11 2.406(5) .
O34 Mn11 2.223(5) .
O34 Mn12 2.253(4) .
O35 C54 1.265(8) 1_455
O35 Mn11 2.121(4) .
O36 N7 1.388(6) .
O36 Mn11 2.172(5) .
O36 Mn13 2.205(5) .
O37 N8 1.385(7) .
O37 Mn12 1.920(5) .
O38 Mn14 2.144(5) .
O38 Mn15 2.373(4) .
O39 Mn16 2.204(5) .
O39 Mn15 2.255(4) .
O40 C99 1.282(7) 2_757
O40 Mn15 2.117(4) .
O41 Mn15 2.185(4) .
O42 Mn15 2.108(4) 1_455
O42 Mn11 2.115(4) .
O42 Mn19 2.129(4) 2_657
O43 N12 1.384(6) .
O43 Mn15 2.189(4) .
O43 Mn17 2.200(4) .
O44 C58 1.340(9) 1_655
O44 Mn16 1.870(4) .
O45 Mn17 1.846(4) 1_455
O45 Mn16 1.887(4) 1_455
O45 Mn13 1.920(5) .
O46 N9 1.395(6) .
O46 Mn16 1.905(5) .
O47 Mn13 1.885(5) .
O47 Mn16 2.365(5) 1_455
O48 Mn14 2.188(5) .
O49 Mn14 2.204(4) .
O50 Mn14 2.187(5) .
O51 Mn14 2.164(5) .
O52 Mn18 2.261(5) .
O53 Mn18 2.194(5) .
O54 C101 1.292(8) 2_657
O54 Mn19 2.114(4) .
O55 Mn19 2.187(5) .
O56 Mn18 2.216(4) .
O56 Mn19 2.402(4) .
O57 Mn20 2.198(4) .
O57 Mn19 2.206(4) .
O58 N10 1.370(7) .
O58 Mn19 2.208(5) .
O58 Mn21 2.225(4) .
O59 Mn12 1.868(5) .
O60 Mn21 1.873(5) 2_657
O60 Mn12 2.410(4) .
O61 N11 1.360(7) .
O61 Mn20 1.910(5) .
O62 Mn21 1.858(5) 2_757
O62 Mn20 1.905(4) 2_757
O62 Mn17 1.918(4) .
O63 Mn20 1.867(5) .
O64 Mn17 1.896(4) .
O64 Mn20 2.389(4) 2_757
O65 Mn13 1.864(4) .
O65 Mn12 1.869(5) .
O65 Mn21 1.924(4) 2_657
O66 Mn1 1.877(5) .
N1 Mn1 2.003(6) .
N2 Mn2 1.984(5) .
N3 Mn8 1.981(7) .
N4 Mn9 2.014(6) .
N5 Mn7 2.006(5) .
N6 Mn5 2.017(6) .
N7 Mn16 2.018(6) 1_455
N8 Mn13 1.981(6) .
N9 Mn17 1.994(5) .
N10 Mn12 2.032(6) 2_657
N11 Mn21 2.007(5) .
N12 Mn20 2.028(6) 2_757
N13 Mn18 2.187(7) .
Mn1 Mn2 2.9916(16) .
Mn2 Br1 2.8668(13) .
Mn2 Mn5 3.2237(17) .
Mn5 Mn7 3.0053(14) .
Mn7 Br1 2.9285(14) .
Mn7 Mn9 3.2314(14) .
Mn8 Br1 2.8888(12) .
Mn8 Mn9 3.0181(16) .
Mn12 N10 2.032(6) 2_657
Mn12 Mn21 3.0047(16) 2_657
Mn12 Mn13 3.2224(15) .
Mn13 Br3 2.8839(13) .
Mn13 Mn16 2.9911(15) 1_455
Mn15 O42 2.108(4) 1_655
Mn16 O45 1.887(4) 1_655
Mn16 N7 2.018(6) 1_655
Mn16 O47 2.365(5) 1_655
Mn16 Mn13 2.9911(15) 1_655
Mn16 Mn17 3.2341(13) .
Mn17 O45 1.846(4) 1_655
Mn17 Br3 2.8472(13) 1_655
Mn17 Mn20 2.9881(13) 2_757
Mn18 Br2 2.5707(14) .
Mn19 O42 2.129(4) 2_657
Mn20 O62 1.905(4) 2_757
Mn20 N12 2.028(6) 2_757
Mn20 O64 2.390(4) 2_757
Mn20 Mn17 2.9882(13) 2_757
Mn21 O62 1.858(5) 2_757
Mn21 O60 1.872(5) 2_657
Mn21 O65 1.924(4) 2_657
Mn21 Br3 2.9069(12) 2_657
Mn21 Mn12 3.0045(16) 2_657
Br3 Mn17 2.8473(13) 1_455
Br3 Mn21 2.9070(12) 2_657
Br4 Br4 1.321(4) 2_557
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.075 0.925 0.451 2354 406 ' '
2 0.143 0.020 0.945 63 16 ' '
3 0.219 0.722 0.621 7 0 ' '
4 0.410 0.822 0.912 21 5 ' '
5 0.590 0.178 0.088 21 2 ' '
6 0.857 0.979 0.055 63 17 ' '
7 0.781 0.278 0.379 7 1 ' '
