#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/24/7212402.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_7212402
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Coronado, Eugenio'
'Housecroft, Catherine E.'
'Neuburger, Markus'
_publ_section_title
;
 Not just size and shape: spherically symmetrical d5 and d10 metal ions
 give different coordination nets with
 4,2′:6′,4″-terpyridines
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2139
_journal_paper_doi               10.1039/b926597j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'C75 H60 Br3 Mn3 N9 O12, 0.8(C H4 O), 2.2(H2 O)'
_chemical_formula_sum            'C75.8 H63.2 Br3 Mn3 N9 O15'
_chemical_formula_weight         1744.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-09-09
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 106.818(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2828(19)
_cell_length_b                   13.5030(9)
_cell_length_c                   21.8199(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7412.6(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            254702
_diffrn_reflns_theta_full        31.480
_diffrn_reflns_theta_max         31.480
_diffrn_reflns_theta_min         1.712
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             3524.000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.49
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         10897
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.005484
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.26 1.53 0.796
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0769
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0465
_reflns_limit_h_max              36
_reflns_limit_h_min              -38
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                10897
_reflns_number_total             24605
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.07039(8)
_oxford_structure_analysis_title 'gq25_123k_0ma in P2(1)/c'
_cod_data_source_file            b926597j.txt
_cod_data_source_block           gq25_123k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C75.80 H63.20 Br3 Mn3 N9 O15'
_cod_database_code               7212402
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn1 Mn 0.0000 0.5000 0.5000 0.0245 1.0000 Uani S .
Mn2 Mn 0.026831(19) 0.43358(3) 0.68277(3) 0.0241 1.0000 Uani . .
Mn3 Mn 0.5000 0.5000 0.5000 0.0353 1.0000 Uani S .
Mn4 Mn 0.52604(2) 0.41243(4) 0.68240(4) 0.0374 1.0000 Uani . .
N1 N 0.07101(11) 0.40597(19) 0.49762(15) 0.0266 1.0000 Uani . .
N2 N 0.24852(10) 0.28060(18) 0.48928(13) 0.0216 1.0000 Uani . .
N3 N 0.42455(11) 0.4115(2) 0.48038(18) 0.0339 1.0000 Uani . .
N4 N 0.09412(10) 0.33369(18) 0.66965(14) 0.0221 1.0000 Uani . .
N5 N 0.26758(10) 0.19654(18) 0.65538(13) 0.0203 1.0000 Uani . .
N6 N 0.44957(12) 0.3189(2) 0.6628(2) 0.0413 1.0000 Uani . .
N7 N 0.59757(11) 0.5106(2) 0.68594(16) 0.0285 1.0000 Uani . .
N8 N 0.77125(9) 0.64745(18) 0.67593(13) 0.0181 1.0000 Uani . .
N9 N 0.95116(10) 0.52484(18) 0.67582(15) 0.0235 1.0000 Uani . .
O1 O 0.05037(11) 0.59731(19) 0.56987(14) 0.0359 1.0000 Uani . .
O2 O 0.06723(9) 0.56530(16) 0.67411(13) 0.0293 1.0000 Uani . .
O3 O -0.01339(9) 0.40360(16) 0.57404(13) 0.0275 1.0000 Uani . .
O4 O -0.02710(9) 0.30560(16) 0.64811(13) 0.0296 1.0000 Uani . .
O5 O 0.05292(10) 0.41624(17) 0.78190(13) 0.0322 1.0000 Uani . .
O6 O 0.08414(15) 0.4358(3) 0.88658(16) 0.0570 1.0000 Uani . .
O11 O 0.47335(13) 0.5882(2) 0.5669(2) 0.0611 1.0000 Uani . U
O12 O 0.47622(11) 0.5367(2) 0.6671(2) 0.0605 1.0000 Uani . U
O13 O 0.53206(12) 0.3895(2) 0.5752(2) 0.0579 1.0000 Uani . .
O14 O 0.56566(13) 0.2860(2) 0.6500(2) 0.0594 1.0000 Uani . .
O15 O 0.55554(13) 0.3988(3) 0.7828(2) 0.0592 1.0000 Uani . U
O16 O 0.5782(2) 0.4197(3) 0.8854(3) 0.0921 1.0000 Uani . U
O51 O 0.1046(2) 0.5212(4) 1.0080(3) 0.0817 0.8000 Uani D U
O61 O 0.5715(5) 0.5107(7) 0.9941(9) 0.1368 0.5000 Uani . U
O62 O 0.6029(3) 0.5545(7) 1.1272(7) 0.1222 0.5000 Uani . U
O63 O 0.5762(4) 0.4141(9) 1.2165(8) 0.1233 0.5000 Uani . U
O64 O 0.5956(4) 0.4240(13) 1.1765(9) 0.1551 0.5000 Uani . U
C1 C 0.13205(12) 0.1711(2) 0.67026(16) 0.0209 1.0000 Uani . .
C2 C 0.09187(12) 0.2349(2) 0.67518(17) 0.0229 1.0000 Uani . .
C3 C 0.13780(12) 0.3703(2) 0.65835(17) 0.0238 1.0000 Uani . .
C4 C 0.18012(12) 0.3121(2) 0.65343(16) 0.0212 1.0000 Uani . .
C5 C 0.17792(11) 0.20953(19) 0.65975(15) 0.0171 1.0000 Uani . .
C6 C 0.22324(11) 0.1469(2) 0.65544(15) 0.0177 1.0000 Uani . .
C7 C 0.21989(11) 0.0438(2) 0.65135(15) 0.0187 1.0000 Uani . .
C8 C 0.26411(12) -0.01062(19) 0.64860(16) 0.0197 1.0000 Uani . .
C9 C 0.31055(12) 0.0409(2) 0.65008(16) 0.0211 1.0000 Uani . .
C10 C 0.31024(12) 0.1441(2) 0.65286(16) 0.0201 1.0000 Uani . .
C11 C 0.35843(11) 0.2030(2) 0.65466(17) 0.0225 1.0000 Uani . .
C12 C 0.40682(15) 0.1601(3) 0.6559(3) 0.0499 1.0000 Uani . .
C13 C 0.45015(15) 0.2205(3) 0.6599(3) 0.0599 1.0000 Uani . .
C14 C 0.40284(14) 0.3585(3) 0.6608(3) 0.0453 1.0000 Uani . .
C15 C 0.35739(14) 0.3047(2) 0.6566(2) 0.0373 1.0000 Uani . .
C16 C 0.26244(12) -0.12029(19) 0.64585(16) 0.0210 1.0000 Uani . .
C17 C 0.21653(13) -0.1709(2) 0.61334(18) 0.0256 1.0000 Uani . .
C18 C 0.21480(14) -0.2731(2) 0.61196(18) 0.0277 1.0000 Uani . .
C19 C 0.25922(15) -0.3251(2) 0.64464(19) 0.0289 1.0000 Uani . .
C20 C 0.30598(14) -0.2783(2) 0.67761(19) 0.0293 1.0000 Uani . .
C21 C 0.30767(13) -0.1753(2) 0.67725(17) 0.0252 1.0000 Uani . .
C22 C 0.06484(12) 0.6213(2) 0.62746(18) 0.0266 1.0000 Uani . .
C23 C 0.08076(18) 0.7287(3) 0.6427(2) 0.0419 1.0000 Uani . .
C24 C -0.03530(12) 0.3276(2) 0.5902(2) 0.0280 1.0000 Uani . .
C25 C -0.07065(19) 0.2631(3) 0.5397(2) 0.0510 1.0000 Uani . .
C26 C 0.05338(16) 0.4582(3) 0.8338(2) 0.0384 1.0000 Uani D U
C27 C 0.0115(3) 0.5359(6) 0.8357(4) 0.0469 0.6000 Uani D U
C28 C 0.0417(8) 0.5667(6) 0.8213(7) 0.0634 0.4000 Uani D U
C31 C 0.11044(12) 0.2462(2) 0.49406(18) 0.0268 1.0000 Uani . .
C32 C 0.06848(12) 0.3069(2) 0.49630(18) 0.0269 1.0000 Uani . .
C33 C 0.11750(14) 0.4466(2) 0.49732(19) 0.0290 1.0000 Uani . .
C34 C 0.16152(13) 0.3918(2) 0.49523(17) 0.0250 1.0000 Uani . .
C35 C 0.15852(12) 0.2885(2) 0.49334(16) 0.0197 1.0000 Uani . .
C36 C 0.20525(12) 0.2287(2) 0.49012(15) 0.0191 1.0000 Uani . .
C37 C 0.20370(12) 0.1253(2) 0.48779(16) 0.0206 1.0000 Uani . .
C38 C 0.24823(12) 0.0733(2) 0.48368(16) 0.0205 1.0000 Uani . .
C39 C 0.29280(12) 0.1278(2) 0.48222(16) 0.0222 1.0000 Uani . .
C40 C 0.29150(11) 0.2306(2) 0.48506(16) 0.0199 1.0000 Uani . .
C41 C 0.33807(12) 0.2917(2) 0.48304(17) 0.0245 1.0000 Uani . .
C42 C 0.38433(14) 0.2518(3) 0.4767(2) 0.0406 1.0000 Uani . .
C43 C 0.42606(16) 0.3129(3) 0.4753(3) 0.0467 1.0000 Uani . .
C44 C 0.37942(14) 0.4500(3) 0.4837(2) 0.0431 1.0000 Uani . .
C45 C 0.33562(13) 0.3941(2) 0.4862(2) 0.0398 1.0000 Uani . .
C46 C 0.24827(12) -0.0367(2) 0.47943(16) 0.0225 1.0000 Uani . .
C47 C 0.20249(14) -0.0877(2) 0.44682(17) 0.0253 1.0000 Uani . .
C48 C 0.20301(15) -0.1903(2) 0.44213(19) 0.0312 1.0000 Uani . .
C49 C 0.24922(16) -0.2412(2) 0.47091(18) 0.0315 1.0000 Uani . .
C50 C 0.29493(15) -0.1926(3) 0.50377(18) 0.0318 1.0000 Uani . .
C51 C 0.29465(14) -0.0901(2) 0.50753(18) 0.0270 1.0000 Uani . .
C52 C 0.45776(15) 0.5837(3) 0.6181(3) 0.0491 1.0000 Uani . U
C53 C 0.4106(2) 0.6491(4) 0.6141(3) 0.0701 1.0000 Uani . U
C54 C 0.55978(15) 0.3125(3) 0.5931(3) 0.0521 1.0000 Uani . U
C55 C 0.5852(3) 0.2546(5) 0.5539(4) 0.0773 1.0000 Uani . .
C56 C 0.5463(2) 0.3872(4) 0.8312(4) 0.0714 1.0000 Uani . U
C57 C 0.4969(3) 0.3334(5) 0.8315(5) 0.0952 1.0000 Uani . U
C61 C 0.68667(12) 0.5318(2) 0.68168(18) 0.0269 1.0000 Uani . .
C62 C 0.64415(13) 0.4733(2) 0.68380(19) 0.0299 1.0000 Uani . .
C63 C 0.59369(13) 0.6088(3) 0.6881(2) 0.0331 1.0000 Uani . .
C64 C 0.63476(12) 0.6731(2) 0.68638(19) 0.0297 1.0000 Uani . .
C65 C 0.68277(12) 0.6342(2) 0.68310(16) 0.0204 1.0000 Uani . .
C66 C 0.72825(11) 0.6973(2) 0.68083(15) 0.0191 1.0000 Uani . .
C67 C 0.72704(11) 0.8000(2) 0.68450(15) 0.0192 1.0000 Uani . .
C68 C 0.77121(11) 0.8551(2) 0.68126(15) 0.0180 1.0000 Uani . .
C69 C 0.81524(11) 0.8022(2) 0.67396(15) 0.0188 1.0000 Uani . .
C70 C 0.81394(11) 0.69932(19) 0.67286(15) 0.0168 1.0000 Uani . .
C71 C 0.86066(11) 0.63993(19) 0.67110(15) 0.0174 1.0000 Uani . .
C72 C 0.85972(12) 0.5370(2) 0.67343(17) 0.0242 1.0000 Uani . .
C73 C 0.90486(13) 0.4826(2) 0.67553(19) 0.0267 1.0000 Uani . .
C74 C 0.95162(12) 0.6239(2) 0.67230(19) 0.0281 1.0000 Uani . .
C75 C 0.90824(12) 0.6841(2) 0.66988(17) 0.0244 1.0000 Uani . .
C76 C 0.77262(12) 0.9643(2) 0.68702(15) 0.0197 1.0000 Uani . .
C77 C 0.82118(13) 1.0134(2) 0.71028(17) 0.0242 1.0000 Uani . .
C78 C 0.82338(14) 1.1153(2) 0.71767(18) 0.0273 1.0000 Uani . .
C79 C 0.77623(14) 1.1684(2) 0.70205(18) 0.0268 1.0000 Uani . .
C80 C 0.72793(15) 1.1225(2) 0.67814(18) 0.0296 1.0000 Uani . .
C81 C 0.72573(13) 1.0202(2) 0.67001(17) 0.0252 1.0000 Uani . .
O91 O 0.0206(10) 0.4491(18) 0.9784(11) 0.0829 0.2000 Uani . U
C92 C 0.0669(4) 0.5142(6) 1.0408(5) 0.0938 0.8000 Uani D U
Br1 Br 0.24971(2) -0.38158(3) 0.46625(2) 0.0509 1.0000 Uani . .
Br2 Br 0.257136(19) -0.46575(2) 0.64484(2) 0.0430 1.0000 Uani . .
Br3 Br 0.779470(17) 1.30814(2) 0.71208(2) 0.0371 1.0000 Uani . .
H11 H 0.1284 0.1029 0.6739 0.0252 1.0000 Uiso R .
H21 H 0.0615 0.2078 0.6824 0.0294 1.0000 Uiso R .
H31 H 0.1398 0.4388 0.6532 0.0276 1.0000 Uiso R .
H41 H 0.2105 0.3408 0.6464 0.0255 1.0000 Uiso R .
H71 H 0.1884 0.0124 0.6497 0.0230 1.0000 Uiso R .
H91 H 0.3409 0.0068 0.6490 0.0277 1.0000 Uiso R .
H121 H 0.4102 0.0918 0.6538 0.0610 1.0000 Uiso R .
H131 H 0.4820 0.1903 0.6612 0.0729 1.0000 Uiso R .
H141 H 0.4005 0.4272 0.6617 0.0564 1.0000 Uiso R .
H151 H 0.3262 0.3372 0.6558 0.0461 1.0000 Uiso R .
H171 H 0.1860 -0.1352 0.5920 0.0318 1.0000 Uiso R .
H181 H 0.1839 -0.3059 0.5903 0.0347 1.0000 Uiso R .
H201 H 0.3361 -0.3143 0.7000 0.0377 1.0000 Uiso R .
H211 H 0.3392 -0.1433 0.6980 0.0317 1.0000 Uiso R .
H231 H 0.0628 0.7563 0.6718 0.0631 1.0000 Uiso R .
H232 H 0.0721 0.7669 0.6037 0.0635 1.0000 Uiso R .
H233 H 0.1184 0.7324 0.6627 0.0633 1.0000 Uiso R .
H251 H -0.0851 0.2106 0.5589 0.0750 1.0000 Uiso R .
H252 H -0.0990 0.3006 0.5126 0.0753 1.0000 Uiso R .
H253 H -0.0510 0.2348 0.5139 0.0754 1.0000 Uiso R .
H271 H -0.0007 0.5227 0.8724 0.0528 0.6000 Uiso R .
H272 H 0.0267 0.6006 0.8392 0.0528 0.6000 Uiso R .
H273 H -0.0186 0.5325 0.7976 0.0528 0.6000 Uiso R .
H281 H 0.0485 0.6063 0.8616 0.0735 0.4000 Uiso R .
H282 H 0.0545 0.6001 0.7923 0.0735 0.4000 Uiso R .
H283 H 0.0030 0.5674 0.8058 0.0735 0.4000 Uiso R .
H311 H 0.1064 0.1772 0.4930 0.0330 1.0000 Uiso R .
H321 H 0.0363 0.2772 0.4961 0.0344 1.0000 Uiso R .
H331 H 0.1201 0.5149 0.4990 0.0361 1.0000 Uiso R .
H341 H 0.1930 0.4237 0.4940 0.0306 1.0000 Uiso R .
H371 H 0.1736 0.0908 0.4892 0.0242 1.0000 Uiso R .
H391 H 0.3234 0.0955 0.4796 0.0278 1.0000 Uiso R .
H421 H 0.3875 0.1838 0.4722 0.0510 1.0000 Uiso R .
H431 H 0.4566 0.2842 0.4705 0.0578 1.0000 Uiso R .
H441 H 0.3768 0.5189 0.4849 0.0522 1.0000 Uiso R .
H451 H 0.3050 0.4248 0.4903 0.0468 1.0000 Uiso R .
H471 H 0.1711 -0.0522 0.4277 0.0317 1.0000 Uiso R .
H481 H 0.1726 -0.2234 0.4204 0.0394 1.0000 Uiso R .
H501 H 0.3258 -0.2282 0.5240 0.0409 1.0000 Uiso R .
H511 H 0.3259 -0.0560 0.5293 0.0329 1.0000 Uiso R .
H531 H 0.4118 0.6718 0.6558 0.1051 1.0000 Uiso R .
H532 H 0.4122 0.7055 0.5881 0.1049 1.0000 Uiso R .
H533 H 0.3781 0.6138 0.5954 0.1050 1.0000 Uiso R .
H551 H 0.5830 0.1858 0.5633 0.1196 1.0000 Uiso R .
H552 H 0.6220 0.2729 0.5648 0.1199 1.0000 Uiso R .
H553 H 0.5683 0.2676 0.5099 0.1200 1.0000 Uiso R .
H571 H 0.4974 0.3170 0.8749 0.1193 1.0000 Uiso R .
H572 H 0.4946 0.2733 0.8070 0.1193 1.0000 Uiso R .
H573 H 0.4661 0.3746 0.8123 0.1193 1.0000 Uiso R .
H611 H 0.7182 0.5009 0.6794 0.0341 1.0000 Uiso R .
H621 H 0.6473 0.4052 0.6825 0.0359 1.0000 Uiso R .
H631 H 0.5613 0.6365 0.6910 0.0420 1.0000 Uiso R .
H641 H 0.6298 0.7424 0.6868 0.0359 1.0000 Uiso R .
H671 H 0.6972 0.8318 0.6887 0.0207 1.0000 Uiso R .
H691 H 0.8446 0.8361 0.6702 0.0235 1.0000 Uiso R .
H721 H 0.8289 0.5037 0.6739 0.0306 1.0000 Uiso R .
H731 H 0.9031 0.4143 0.6761 0.0350 1.0000 Uiso R .
H741 H 0.9832 0.6551 0.6713 0.0350 1.0000 Uiso R .
H751 H 0.9110 0.7524 0.6678 0.0300 1.0000 Uiso R .
H771 H 0.8527 0.9774 0.7216 0.0297 1.0000 Uiso R .
H781 H 0.8555 1.1473 0.7331 0.0315 1.0000 Uiso R .
H801 H 0.6965 1.1590 0.6665 0.0381 1.0000 Uiso R .
H811 H 0.6924 0.9893 0.6529 0.0311 1.0000 Uiso R .
H920 H 0.0914 0.4908 0.9721 0.1380 0.8000 Uiso R .
H921 H 0.0815 0.5478 1.0812 0.1222 0.8000 Uiso R .
H922 H 0.0614 0.4452 1.0499 0.1222 0.8000 Uiso R .
H923 H 0.0338 0.5431 1.0185 0.1222 0.8000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 2_566 Mn1 O1 2_566 92.16(10) yes
O3 2_566 Mn1 N1 2_566 89.60(9) yes
O1 2_566 Mn1 N1 2_566 90.94(10) yes
O3 2_566 Mn1 N1 . 90.40(9) yes
O1 2_566 Mn1 N1 . 89.06(10) yes
N1 2_566 Mn1 N1 . 179.995 yes
O3 2_566 Mn1 O1 . 87.84(10) yes
O1 2_566 Mn1 O1 . 179.995 yes
N1 2_566 Mn1 O1 . 89.06(10) yes
N1 . Mn1 O1 . 90.94(10) yes
O3 2_566 Mn1 O3 . 179.995 yes
O1 2_566 Mn1 O3 . 87.84(10) yes
N1 2_566 Mn1 O3 . 90.40(9) yes
N1 . Mn1 O3 . 89.60(9) yes
O1 . Mn1 O3 . 92.16(10) yes
N9 1_455 Mn2 N4 . 168.93(10) yes
N9 1_455 Mn2 O2 . 89.45(9) yes
N4 . Mn2 O2 . 93.34(9) yes
N9 1_455 Mn2 O3 . 84.13(9) yes
N4 . Mn2 O3 . 84.87(9) yes
O2 . Mn2 O3 . 98.45(10) yes
N9 1_455 Mn2 O4 . 86.57(9) yes
N4 . Mn2 O4 . 86.53(9) yes
O2 . Mn2 O4 . 155.95(11) yes
O3 . Mn2 O4 . 57.56(9) yes
N9 1_455 Mn2 O5 . 98.43(10) yes
N4 . Mn2 O5 . 91.68(10) yes
O2 . Mn2 O5 . 99.48(10) yes
O3 . Mn2 O5 . 161.91(9) yes
O4 . Mn2 O5 . 104.56(10) yes
O13 2_666 Mn3 N3 2_666 84.70(12) yes
O13 2_666 Mn3 O11 2_666 89.98(15) yes
N3 2_666 Mn3 O11 2_666 88.93(12) yes
O13 2_666 Mn3 N3 . 95.30(12) yes
N3 2_666 Mn3 N3 . 179.995 yes
O11 2_666 Mn3 N3 . 91.07(12) yes
O13 2_666 Mn3 O11 . 90.02(15) yes
N3 2_666 Mn3 O11 . 91.07(12) yes
O11 2_666 Mn3 O11 . 179.995 yes
N3 . Mn3 O11 . 88.93(12) yes
O13 2_666 Mn3 O13 . 179.995 yes
N3 2_666 Mn3 O13 . 95.30(12) yes
O11 2_666 Mn3 O13 . 90.02(15) yes
N3 . Mn3 O13 . 84.70(12) yes
O11 . Mn3 O13 . 89.98(15) yes
N6 . Mn4 N7 . 171.45(13) yes
N6 . Mn4 O12 . 86.45(11) yes
N7 . Mn4 O12 . 90.62(10) yes
N6 . Mn4 O13 . 92.74(13) yes
N7 . Mn4 O13 . 79.80(11) yes
O12 . Mn4 O13 . 99.28(15) yes
N6 . Mn4 O14 . 89.08(11) yes
N7 . Mn4 O14 . 89.98(10) yes
O12 . Mn4 O14 . 153.44(18) yes
O13 . Mn4 O14 . 54.77(14) yes
N6 . Mn4 O15 . 100.58(14) yes
N7 . Mn4 O15 . 87.93(12) yes
O12 . Mn4 O15 . 105.13(16) yes
O13 . Mn4 O15 . 152.75(12) yes
O14 . Mn4 O15 . 101.43(16) yes
Mn1 . N1 C32 . 121.5(2) yes
Mn1 . N1 C33 . 121.8(2) yes
C32 . N1 C33 . 116.7(3) yes
C36 . N2 C40 . 118.2(2) yes
Mn3 . N3 C43 . 120.0(2) yes
Mn3 . N3 C44 . 122.6(2) yes
C43 . N3 C44 . 116.5(3) yes
Mn2 . N4 C2 . 121.0(2) yes
Mn2 . N4 C3 . 122.46(19) yes
C2 . N4 C3 . 116.5(3) yes
C6 . N5 C10 . 118.2(2) yes
Mn4 . N6 C13 . 122.3(2) yes
Mn4 . N6 C14 . 122.3(2) yes
C13 . N6 C14 . 115.0(3) yes
Mn4 . N7 C62 . 122.2(2) yes
Mn4 . N7 C63 . 120.6(2) yes
C62 . N7 C63 . 117.2(3) yes
C66 . N8 C70 . 118.5(2) yes
Mn2 1_655 N9 C73 . 122.43(19) yes
Mn2 1_655 N9 C74 . 121.0(2) yes
C73 . N9 C74 . 116.6(3) yes
Mn1 . O1 C22 . 145.0(2) yes
Mn2 . O2 C22 . 132.3(2) yes
Mn1 . O3 Mn2 . 121.75(10) yes
Mn1 . O3 C24 . 150.1(2) yes
Mn2 . O3 C24 . 88.1(2) yes
Mn2 . O4 C24 . 93.77(18) yes
Mn2 . O5 C26 . 142.6(2) yes
Mn3 . O11 C52 . 143.5(3) yes
Mn4 . O12 C52 . 129.1(3) yes
Mn3 . O13 Mn4 . 121.24(14) yes
Mn3 . O13 C54 . 148.4(4) yes
Mn4 . O13 C54 . 89.9(4) yes
Mn4 . O14 C54 . 99.2(3) yes
Mn4 . O15 C56 . 147.7(4) yes
C92 . O51 H920 . 106.1 no
C2 . C1 C5 . 119.7(2) yes
C2 . C1 H11 . 120.5 no
C5 . C1 H11 . 119.8 no
C1 . C2 N4 . 123.7(3) yes
C1 . C2 H21 . 118.5 no
N4 . C2 H21 . 117.9 no
N4 . C3 C4 . 123.6(3) yes
N4 . C3 H31 . 118.0 no
C4 . C3 H31 . 118.4 no
C3 . C4 C5 . 119.8(3) yes
C3 . C4 H41 . 121.0 no
C5 . C4 H41 . 119.2 no
C4 . C5 C1 . 116.7(3) yes
C4 . C5 C6 . 120.1(2) yes
C1 . C5 C6 . 123.2(2) yes
C5 . C6 N5 . 115.3(2) yes
C5 . C6 C7 . 122.3(2) yes
N5 . C6 C7 . 122.4(3) yes
C6 . C7 C8 . 119.5(3) yes
C6 . C7 H71 . 120.1 no
C8 . C7 H71 . 120.4 no
C7 . C8 C9 . 118.1(2) yes
C7 . C8 C16 . 121.0(3) yes
C9 . C8 C16 . 120.9(3) yes
C8 . C9 C10 . 118.8(3) yes
C8 . C9 H91 . 120.3 no
C10 . C9 H91 . 120.9 no
C9 . C10 N5 . 123.0(3) yes
C9 . C10 C11 . 121.3(3) yes
N5 . C10 C11 . 115.7(2) yes
C10 . C11 C12 . 123.1(3) yes
C10 . C11 C15 . 120.7(3) yes
C12 . C11 C15 . 116.2(3) yes
C11 . C12 C13 . 119.2(3) yes
C11 . C12 H121 . 120.8 no
C13 . C12 H121 . 120.0 no
C12 . C13 N6 . 124.9(4) yes
C12 . C13 H131 . 117.6 no
N6 . C13 H131 . 117.5 no
N6 . C14 C15 . 124.4(3) yes
N6 . C14 H141 . 117.8 no
C15 . C14 H141 . 117.7 no
C14 . C15 C11 . 120.2(3) yes
C14 . C15 H151 . 119.8 no
C11 . C15 H151 . 119.9 no
C8 . C16 C17 . 121.6(3) yes
C8 . C16 C21 . 119.9(3) yes
C17 . C16 C21 . 118.5(3) yes
C16 . C17 C18 . 121.4(3) yes
C16 . C17 H171 . 119.5 no
C18 . C17 H171 . 119.1 no
C17 . C18 C19 . 118.8(3) yes
C17 . C18 H181 . 120.6 no
C19 . C18 H181 . 120.6 no
C18 . C19 C20 . 122.1(3) yes
C18 . C19 Br2 . 119.5(3) yes
C20 . C19 Br2 . 118.5(3) yes
C19 . C20 C21 . 118.6(3) yes
C19 . C20 H201 . 121.5 no
C21 . C20 H201 . 119.9 no
C16 . C21 C20 . 120.6(3) yes
C16 . C21 H211 . 120.3 no
C20 . C21 H211 . 119.2 no
O2 . C22 O1 . 126.2(3) yes
O2 . C22 C23 . 116.9(3) yes
O1 . C22 C23 . 116.9(3) yes
C22 . C23 H231 . 110.8 no
C22 . C23 H232 . 109.8 no
H231 . C23 H232 . 109.7 no
C22 . C23 H233 . 109.4 no
H231 . C23 H233 . 108.3 no
H232 . C23 H233 . 108.9 no
O3 . C24 O4 . 120.5(3) yes
O3 . C24 C25 . 119.9(4) yes
O4 . C24 C25 . 119.5(3) yes
C24 . C25 H251 . 110.5 no
C24 . C25 H252 . 110.8 no
H251 . C25 H252 . 109.1 no
C24 . C25 H253 . 110.1 no
H251 . C25 H253 . 108.4 no
H252 . C25 H253 . 107.9 no
O5 . C26 O6 . 124.0(3) yes
O5 . C26 C27 . 120.8(4) yes
O6 . C26 C27 . 115.0(4) yes
O5 . C26 C28 . 109.0(6) yes
O6 . C26 C28 . 116.7(6) yes
C26 . C27 H271 . 108.1 no
C26 . C27 H272 . 110.0 no
H271 . C27 H272 . 109.6 no
C26 . C27 H273 . 111.1 no
H271 . C27 H273 . 108.7 no
H272 . C27 H273 . 109.3 no
C26 . C28 H281 . 112.7 no
H281 . C28 H282 . 109.7 no
C26 . C28 H283 . 102.1 no
H281 . C28 H283 . 101.7 no
H282 . C28 H283 . 108.1 no
C32 . C31 C35 . 119.5(3) yes
C32 . C31 H311 . 120.1 no
C35 . C31 H311 . 120.4 no
C31 . C32 N1 . 123.8(3) yes
C31 . C32 H321 . 118.3 no
N1 . C32 H321 . 117.9 no
N1 . C33 C34 . 123.5(3) yes
N1 . C33 H331 . 117.7 no
C34 . C33 H331 . 118.8 no
C33 . C34 C35 . 119.6(3) yes
C33 . C34 H341 . 120.4 no
C35 . C34 H341 . 120.0 no
C34 . C35 C31 . 117.0(3) yes
C34 . C35 C36 . 120.2(3) yes
C31 . C35 C36 . 122.8(3) yes
C35 . C36 N2 . 115.6(2) yes
C35 . C36 C37 . 121.9(3) yes
N2 . C36 C37 . 122.5(3) yes
C36 . C37 C38 . 119.4(3) yes
C36 . C37 H371 . 121.1 no
C38 . C37 H371 . 119.5 no
C37 . C38 C39 . 117.7(3) yes
C37 . C38 C46 . 121.6(3) yes
C39 . C38 C46 . 120.7(3) yes
C38 . C39 C40 . 119.7(3) yes
C38 . C39 H391 . 120.1 no
C40 . C39 H391 . 120.2 no
C39 . C40 N2 . 122.5(3) yes
C39 . C40 C41 . 121.4(3) yes
N2 . C40 C41 . 116.1(3) yes
C40 . C41 C42 . 123.1(3) yes
C40 . C41 C45 . 120.1(3) yes
C42 . C41 C45 . 116.8(3) yes
C41 . C42 C43 . 120.0(3) yes
C41 . C42 H421 . 120.4 no
C43 . C42 H421 . 119.5 no
C42 . C43 N3 . 123.4(4) yes
C42 . C43 H431 . 118.3 no
N3 . C43 H431 . 118.3 no
N3 . C44 C45 . 123.8(3) yes
N3 . C44 H441 . 118.0 no
C45 . C44 H441 . 118.2 no
C44 . C45 C41 . 119.2(3) yes
C44 . C45 H451 . 120.7 no
C41 . C45 H451 . 120.1 no
C38 . C46 C47 . 120.7(3) yes
C38 . C46 C51 . 120.3(3) yes
C47 . C46 C51 . 119.0(3) yes
C46 . C47 C48 . 120.4(3) yes
C46 . C47 H471 . 119.5 no
C48 . C47 H471 . 120.1 no
C47 . C48 C49 . 119.4(3) yes
C47 . C48 H481 . 119.8 no
C49 . C48 H481 . 120.8 no
C48 . C49 C50 . 121.4(3) yes
C48 . C49 Br1 . 119.5(3) yes
C50 . C49 Br1 . 119.1(3) yes
C49 . C50 C51 . 119.3(3) yes
C49 . C50 H501 . 120.5 no
C51 . C50 H501 . 120.2 no
C46 . C51 C50 . 120.6(3) yes
C46 . C51 H511 . 119.5 no
C50 . C51 H511 . 119.9 no
O11 . C52 O12 . 129.4(4) yes
O11 . C52 C53 . 112.5(5) yes
O12 . C52 C53 . 118.1(5) yes
C52 . C53 H531 . 109.5 no
C52 . C53 H532 . 108.9 no
H531 . C53 H532 . 108.4 no
C52 . C53 H533 . 110.5 no
H531 . C53 H533 . 110.3 no
H532 . C53 H533 . 109.1 no
O13 . C54 O14 . 115.8(5) yes
O13 . C54 C55 . 125.5(6) yes
O14 . C54 C55 . 118.7(4) yes
C54 . C55 H551 . 109.2 no
C54 . C55 H552 . 108.5 no
H551 . C55 H552 . 108.5 no
C54 . C55 H553 . 109.6 no
H551 . C55 H553 . 110.7 no
H552 . C55 H553 . 110.3 no
O16 . C56 O15 . 121.8(6) yes
O16 . C56 C57 . 119.3(7) yes
O15 . C56 C57 . 118.9(7) yes
C56 . C57 H571 . 110.6 no
C56 . C57 H572 . 108.7 no
H571 . C57 H572 . 109.4 no
C56 . C57 H573 . 109.6 no
H571 . C57 H573 . 109.1 no
H572 . C57 H573 . 109.4 no
C62 . C61 C65 . 120.3(3) yes
C62 . C61 H611 . 118.8 no
C65 . C61 H611 . 121.0 no
C61 . C62 N7 . 122.9(3) yes
C61 . C62 H621 . 119.2 no
N7 . C62 H621 . 117.8 no
N7 . C63 C64 . 123.5(3) yes
N7 . C63 H631 . 118.3 no
C64 . C63 H631 . 118.2 no
C63 . C64 C65 . 119.2(3) yes
C63 . C64 H641 . 120.5 no
C65 . C64 H641 . 120.3 no
C61 . C65 C64 . 116.9(3) yes
C61 . C65 C66 . 120.5(3) yes
C64 . C65 C66 . 122.6(3) yes
C65 . C66 N8 . 114.8(2) yes
C65 . C66 C67 . 122.7(3) yes
N8 . C66 C67 . 122.5(3) yes
C66 . C67 C68 . 119.7(3) yes
C66 . C67 H671 . 120.3 no
C68 . C67 H671 . 120.0 no
C67 . C68 C69 . 117.3(3) yes
C67 . C68 C76 . 121.8(3) yes
C69 . C68 C76 . 120.9(3) yes
C68 . C69 C70 . 119.5(3) yes
C68 . C69 H691 . 119.8 no
C70 . C69 H691 . 120.8 no
C69 . C70 N8 . 122.6(3) yes
C69 . C70 C71 . 121.8(2) yes
N8 . C70 C71 . 115.6(2) yes
C70 . C71 C72 . 121.2(2) yes
C70 . C71 C75 . 121.7(2) yes
C72 . C71 C75 . 117.0(3) yes
C71 . C72 C73 . 120.5(3) yes
C71 . C72 H721 . 120.5 no
C73 . C72 H721 . 119.0 no
C72 . C73 N9 . 122.8(3) yes
C72 . C73 H731 . 118.9 no
N9 . C73 H731 . 118.3 no
N9 . C74 C75 . 124.4(3) yes
N9 . C74 H741 . 118.2 no
C75 . C74 H741 . 117.4 no
C71 . C75 C74 . 118.7(3) yes
C71 . C75 H751 . 120.7 no
C74 . C75 H751 . 120.6 no
C68 . C76 C77 . 120.1(3) yes
C68 . C76 C81 . 121.1(3) yes
C77 . C76 C81 . 118.8(3) yes
C76 . C77 C78 . 121.2(3) yes
C76 . C77 H771 . 119.8 no
C78 . C77 H771 . 119.0 no
C77 . C78 C79 . 118.7(3) yes
C77 . C78 H781 . 120.8 no
C79 . C78 H781 . 120.5 no
C78 . C79 C80 . 121.5(3) yes
C78 . C79 Br3 . 118.6(3) yes
C80 . C79 Br3 . 119.9(2) yes
C79 . C80 C81 . 119.8(3) yes
C79 . C80 H801 . 120.9 no
C81 . C80 H801 . 119.3 no
C76 . C81 C80 . 120.0(3) yes
C76 . C81 H811 . 120.8 no
C80 . C81 H811 . 119.2 no
O51 . C92 H921 . 106.6 no
O51 . C92 H922 . 110.0 no
H921 . C92 H922 . 107.9 no
O51 . C92 H923 . 113.1 no
H921 . C92 H923 . 109.8 no
H922 . C92 H923 . 109.3 no
C28 . H283 C27 . 71.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O3 2_566 2.181(2) yes
Mn1 O1 2_566 2.153(3) yes
Mn1 N1 2_566 2.270(3) yes
Mn1 N1 . 2.270(3) yes
Mn1 O1 . 2.153(3) yes
Mn1 O3 . 2.181(2) yes
Mn2 N9 1_455 2.307(2) yes
Mn2 N4 . 2.307(2) yes
Mn2 O2 . 2.108(2) yes
Mn2 O3 . 2.336(3) yes
Mn2 O4 . 2.224(2) yes
Mn2 O5 . 2.085(3) yes
Mn3 O13 2_666 2.197(4) yes
Mn3 N3 2_666 2.248(3) yes
Mn3 O11 2_666 2.152(4) yes
Mn3 N3 . 2.248(3) yes
Mn3 O11 . 2.152(4) yes
Mn3 O13 . 2.197(4) yes
Mn4 N6 . 2.306(3) yes
Mn4 N7 . 2.283(3) yes
Mn4 O12 . 2.095(3) yes
Mn4 O13 . 2.410(4) yes
Mn4 O14 . 2.219(3) yes
Mn4 O15 . 2.109(4) yes
N1 C32 . 1.339(4) yes
N1 C33 . 1.341(4) yes
N2 C36 . 1.341(4) yes
N2 C40 . 1.342(4) yes
N3 C43 . 1.337(5) yes
N3 C44 . 1.316(5) yes
N4 C2 . 1.342(4) yes
N4 C3 . 1.337(4) yes
N5 C6 . 1.344(4) yes
N5 C10 . 1.340(4) yes
N6 C13 . 1.331(5) yes
N6 C14 . 1.328(5) yes
N7 C62 . 1.337(4) yes
N7 C63 . 1.332(4) yes
N8 C66 . 1.346(4) yes
N8 C70 . 1.341(4) yes
N9 C73 . 1.343(4) yes
N9 C74 . 1.341(4) yes
O1 C22 . 1.246(5) yes
O2 C22 . 1.255(4) yes
O3 C24 . 1.276(4) yes
O4 C24 . 1.255(5) yes
O5 C26 . 1.262(5) yes
O6 C26 . 1.238(5) yes
O11 C52 . 1.299(7) yes
O12 C52 . 1.216(7) yes
O13 C54 . 1.265(5) yes
O14 C54 . 1.257(7) yes
O15 C56 . 1.161(8) yes
O16 C56 . 1.312(9) yes
O51 C92 . 1.385(8) yes
O51 H920 . 0.862 no
O63 O64 . 1.14(2) yes
C1 C2 . 1.391(4) yes
C1 C5 . 1.391(4) yes
C1 H11 . 0.932 no
C2 H21 . 0.932 no
C3 C4 . 1.392(4) yes
C3 H31 . 0.935 no
C4 C5 . 1.394(4) yes
C4 H41 . 0.941 no
C5 C6 . 1.485(4) yes
C6 C7 . 1.396(4) yes
C7 C8 . 1.391(4) yes
C7 H71 . 0.921 no
C8 C9 . 1.397(4) yes
C8 C16 . 1.482(4) yes
C9 C10 . 1.395(4) yes
C9 H91 . 0.927 no
C10 C11 . 1.486(4) yes
C11 C12 . 1.390(5) yes
C11 C15 . 1.375(4) yes
C12 C13 . 1.382(5) yes
C12 H121 . 0.929 no
C13 H131 . 0.924 no
C14 C15 . 1.379(5) yes
C14 H141 . 0.930 no
C15 H151 . 0.926 no
C16 C17 . 1.390(4) yes
C16 C21 . 1.401(5) yes
C17 C18 . 1.380(4) yes
C17 H171 . 0.936 no
C18 C19 . 1.372(5) yes
C18 H181 . 0.925 no
C19 C20 . 1.384(5) yes
C19 Br2 . 1.900(3) yes
C20 C21 . 1.392(4) yes
C20 H201 . 0.936 no
C21 H211 . 0.928 no
C22 C23 . 1.519(5) yes
C23 H231 . 0.969 no
C23 H232 . 0.965 no
C23 H233 . 0.960 no
C24 C25 . 1.497(5) yes
C25 H251 . 0.956 no
C25 H252 . 0.953 no
C25 H253 . 0.947 no
C26 C27 . 1.531(6) yes
C26 C28 . 1.507(8) yes
C27 H271 . 0.963 no
C27 H272 . 0.955 no
C27 H273 . 0.967 no
C27 H283 . 0.756 no
C28 H281 . 1.000 no
C28 H282 . 0.917 no
C28 H283 . 0.973 no
C31 C32 . 1.386(4) yes
C31 C35 . 1.391(4) yes
C31 H311 . 0.937 no
C32 H321 . 0.936 no
C33 C34 . 1.386(5) yes
C33 H331 . 0.924 no
C34 C35 . 1.396(4) yes
C34 H341 . 0.940 no
C35 C36 . 1.489(4) yes
C36 C37 . 1.397(4) yes
C37 C38 . 1.390(4) yes
C37 H371 . 0.927 no
C38 C39 . 1.392(4) yes
C38 C46 . 1.487(4) yes
C39 C40 . 1.391(4) yes
C39 H391 . 0.930 no
C40 C41 . 1.487(4) yes
C41 C42 . 1.373(5) yes
C41 C45 . 1.388(4) yes
C42 C43 . 1.380(5) yes
C42 H421 . 0.929 no
C43 H431 . 0.924 no
C44 C45 . 1.391(5) yes
C44 H441 . 0.933 no
C45 H451 . 0.933 no
C46 C47 . 1.391(5) yes
C46 C51 . 1.397(5) yes
C47 C48 . 1.389(4) yes
C47 H471 . 0.941 no
C48 C49 . 1.379(5) yes
C48 H481 . 0.920 no
C49 C50 . 1.375(6) yes
C49 Br1 . 1.898(3) yes
C50 C51 . 1.385(5) yes
C50 H501 . 0.937 no
C51 H511 . 0.943 no
C52 C53 . 1.504(6) yes
C53 H531 . 0.951 no
C53 H532 . 0.958 no
C53 H533 . 0.960 no
C54 C55 . 1.456(7) yes
C55 H551 . 0.956 no
C55 H552 . 0.958 no
C55 H553 . 0.951 no
C56 C57 . 1.490(8) yes
C57 H571 . 0.969 no
C57 H572 . 0.965 no
C57 H573 . 0.971 no
C61 C62 . 1.380(4) yes
C61 C65 . 1.388(4) yes
C61 H611 . 0.942 no
C62 H621 . 0.924 no
C63 C64 . 1.394(4) yes
C63 H631 . 0.949 no
C64 C65 . 1.388(4) yes
C64 H641 . 0.944 no
C65 C66 . 1.480(4) yes
C66 C67 . 1.389(4) yes
C67 C68 . 1.398(4) yes
C67 H671 . 0.921 no
C68 C69 . 1.408(4) yes
C68 C76 . 1.479(4) yes
C69 C70 . 1.390(4) yes
C69 H691 . 0.922 no
C70 C71 . 1.476(4) yes
C71 C72 . 1.392(4) yes
C71 C75 . 1.393(4) yes
C72 C73 . 1.385(4) yes
C72 H721 . 0.930 no
C73 H731 . 0.923 no
C74 C75 . 1.389(4) yes
C74 H741 . 0.936 no
C75 H751 . 0.926 no
C76 C77 . 1.397(4) yes
C76 C81 . 1.401(4) yes
C77 C78 . 1.385(4) yes
C77 H771 . 0.930 no
C78 C79 . 1.386(5) yes
C78 H781 . 0.920 no
C79 C80 . 1.373(5) yes
C79 Br3 . 1.899(3) yes
C80 C81 . 1.392(4) yes
C80 H801 . 0.932 no
C81 H811 . 0.943 no
C92 H921 . 0.967 no
C92 H922 . 0.972 no
C92 H923 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O51 . H920 O6 161 0.86 1.97 2.795(2) yes
O91 2_567 H923 O51 174 1.46 1.96 3.414(2) yes
