# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_SX386

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C82 H99 B2 Mn2 N9 O4'
_chemical_formula_moiety         'C82 H99 B2 Mn2 N9 O4'
_chemical_formula_weight         1406.24
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.008(3)
_cell_length_b                   17.075(4)
_cell_length_c                   19.383(4)
_cell_angle_alpha                107.067(2)
_cell_angle_beta                 98.650(2)
_cell_angle_gamma                100.975(2)
_cell_volume                     3638.5(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7237
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1492.00
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.960

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            25662
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_theta_max         25.354
_diffrn_reflns_theta_min         2.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13026
_reflns_number_gt                8098
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1187
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13026
_refine_ls_number_parameters     893
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0291P)²+6.9683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.93453(5) 0.49478(4) 0.28901(3) 0.02311(16) Uani 1 2 d . . .
Mn2 Mn 0.45301(5) 0.03538(4) 0.19792(3) 0.02136(16) Uani 1 2 d . . .
O1 O 0.8240(3) 0.40647(17) 0.19228(15) 0.0308(7) Uani 1 2 d . . .
O2 O 0.8935(3) 0.41341(18) 0.34862(16) 0.0392(8) Uani 1 2 d . . .
O3 O 0.5003(2) 0.11441(17) 0.13754(15) 0.0296(7) Uani 1 2 d . . .
O4 O 0.5679(3) 0.12159(18) 0.29387(15) 0.0353(8) Uani 1 2 d . . .
N1 N 0.9771(3) 0.5857(2) 0.2265(2) 0.0340(9) Uani 1 2 d . . .
N2 N 0.8046(3) 0.5753(2) 0.3131(2) 0.0361(9) Uani 1 2 d . . .
N3 N 1.0528(3) 0.5838(2) 0.39780(19) 0.0319(9) Uani 1 2 d . . .
N4 N 1.1079(3) 0.4635(2) 0.2771(2) 0.0363(10) Uani 1 2 d . . .
N5 N 0.3251(3) -0.0583(2) 0.09492(18) 0.0230(8) Uani 1 2 d . . .
N6 N 0.2860(3) 0.0724(2) 0.2145(2) 0.0297(8) Uani 1 2 d . . .
N7 N 0.4112(3) -0.0491(2) 0.26547(18) 0.0271(8) Uani 1 2 d . . .
N8 N 0.5761(3) -0.0498(2) 0.17287(18) 0.0256(8) Uani 1 2 d . . .
N9 N 0.0124(6) 0.1484(5) 0.3593(4) 0.113(3) Uani 1 2 d . . .
C1 C 0.7480(4) 0.3365(2) 0.1787(2) 0.0225(9) Uani 1 2 d . . .
C2 C 0.6258(4) 0.3315(2) 0.1589(2) 0.0239(9) Uani 1 2 d . . .
C3 C 0.5459(4) 0.2588(3) 0.1458(2) 0.0252(9) Uani 1 2 d . . .
C4 C 0.5779(4) 0.1833(2) 0.1508(2) 0.0237(9) Uani 1 2 d . . .
C5 C 0.6988(4) 0.1876(2) 0.1651(2) 0.0212(9) Uani 1 2 d . . .
C6 C 0.7807(4) 0.2612(3) 0.1789(2) 0.0249(9) Uani 1 2 d . . .
C7 C 0.8148(4) 0.3451(3) 0.3368(2) 0.0297(10) Uani 1 2 d . . .
C8 C 0.6938(4) 0.3419(3) 0.3245(2) 0.0310(10) Uani 1 2 d . . .
C9 C 0.6126(4) 0.2685(3) 0.3106(2) 0.0288(10) Uani 1 2 d . . .
C10 C 0.6436(4) 0.1916(3) 0.3080(2) 0.0303(10) Uani 1 2 d . . .
C11 C 0.7660(4) 0.1963(3) 0.3257(2) 0.0302(10) Uani 1 2 d . . .
C12 C 0.8477(4) 0.2688(3) 0.3391(2) 0.0321(11) Uani 1 2 d . . .
C13 C 0.8678(4) 0.6117(3) 0.2095(3) 0.0429(13) Uani 1 2 d . . .
C14 C 0.8240(5) 0.6413(3) 0.2791(3) 0.0466(13) Uani 1 2 d . . .
C15 C 0.7918(4) 0.6065(3) 0.3912(3) 0.0470(14) Uani 1 2 d . . .
C16 C 0.9057(4) 0.6541(3) 0.4469(3) 0.0411(12) Uani 1 2 d . . .
C17 C 0.9931(4) 0.6031(3) 0.4592(3) 0.0431(13) Uani 1 2 d . . .
C18 C 1.1450(4) 0.5393(3) 0.4111(3) 0.0408(12) Uani 1 2 d . . .
C19 C 1.1970(4) 0.5197(3) 0.3428(3) 0.0445(13) Uani 1 2 d . . .
C20 C 1.1460(4) 0.4608(3) 0.2073(3) 0.0485(14) Uani 1 2 d . . .
C21 C 1.1425(4) 0.5367(3) 0.1841(3) 0.0466(13) Uani 1 2 d . . .
C22 C 1.0239(4) 0.5517(3) 0.1618(3) 0.0394(12) Uani 1 2 d . . .
C23 C 0.2307(4) -0.0157(3) 0.0835(2) 0.0292(10) Uani 1 2 d . . .
C24 C 0.1887(4) 0.0120(3) 0.1542(3) 0.0343(11) Uani 1 2 d . . .
C25 C 0.2607(5) 0.0881(3) 0.2894(3) 0.0428(13) Uani 1 2 d . . .
C26 C 0.2619(5) 0.0155(3) 0.3197(3) 0.0477(14) Uani 1 2 d . . .
C27 C 0.3783(4) -0.0066(3) 0.3349(2) 0.0386(12) Uani 1 2 d . . .
C28 C 0.5161(4) -0.0803(3) 0.2792(2) 0.0324(11) Uani 1 2 d . . .
C29 C 0.5489(4) -0.1170(3) 0.2061(2) 0.0326(11) Uani 1 2 d . . .
C30 C 0.5837(4) -0.0824(3) 0.0939(2) 0.0334(11) Uani 1 2 d . . .
C31 C 0.4678(4) -0.1303(3) 0.0405(2) 0.0310(10) Uani 1 2 d . . .
C32 C 0.3791(4) -0.0799(3) 0.0308(2) 0.0282(10) Uani 1 2 d . . .
C33 C 1.1747(4) 0.3211(3) -0.0278(2) 0.0293(10) Uani 1 2 d . . .
C34 C 1.1518(4) 0.4008(3) -0.0083(2) 0.0386(12) Uani 1 2 d . . .
C35 C 1.2288(6) 0.4730(3) -0.0077(3) 0.0558(16) Uani 1 2 d . . .
C36 C 1.3339(6) 0.4675(4) -0.0261(3) 0.068(2) Uani 1 2 d . . .
C37 C 1.3600(5) 0.3910(4) -0.0454(3) 0.0639(18) Uani 1 2 d . . .
C38 C 1.2830(4) 0.3194(3) -0.0454(3) 0.0467(13) Uani 1 2 d . . .
C39 C 1.1177(3) 0.2402(2) 0.0643(2) 0.0214(9) Uani 1 2 d . . .
C40 C 1.2287(4) 0.2802(3) 0.1107(2) 0.0300(10) Uani 1 2 d . . .
C41 C 1.2562(4) 0.2822(3) 0.1835(2) 0.0318(10) Uani 1 2 d . . .
C42 C 1.1736(4) 0.2445(3) 0.2140(2) 0.0289(10) Uani 1 2 d . . .
C43 C 1.0640(4) 0.2029(3) 0.1700(2) 0.0285(10) Uani 1 2 d . . .
C44 C 1.0376(4) 0.2009(3) 0.0970(2) 0.0264(9) Uani 1 2 d . . .
C45 C 0.9525(4) 0.2485(2) -0.0452(2) 0.0249(9) Uani 1 2 d . . .
C46 C 0.8929(4) 0.2882(3) 0.0066(2) 0.0280(10) Uani 1 2 d . . .
C47 C 0.7894(4) 0.3080(3) -0.0131(3) 0.0328(11) Uani 1 2 d . . .
C48 C 0.7386(4) 0.2901(3) -0.0872(3) 0.0323(11) Uani 1 2 d . . .
C49 C 0.7931(4) 0.2500(3) -0.1400(2) 0.0297(10) Uani 1 2 d . . .
C50 C 0.8962(4) 0.2292(2) -0.1193(2) 0.0236(9) Uani 1 2 d . . .
C51 C 1.1043(3) 0.1509(3) -0.0781(2) 0.0234(9) Uani 1 2 d . . .
C52 C 1.1096(3) 0.0793(3) -0.0578(2) 0.0242(9) Uani 1 2 d . . .
C53 C 1.1203(4) 0.0042(3) -0.1067(2) 0.0295(10) Uani 1 2 d . . .
C54 C 1.1241(4) -0.0027(3) -0.1789(2) 0.0296(10) Uani 1 2 d . . .
C55 C 1.1208(4) 0.0665(3) -0.2013(2) 0.0308(10) Uani 1 2 d . . .
C56 C 1.1126(4) 0.1410(3) -0.1517(2) 0.0295(10) Uani 1 2 d . . .
C57 C 0.5039(4) 0.3466(3) 0.6668(2) 0.0263(10) Uani 1 2 d . . .
C58 C 0.5012(3) 0.4295(3) 0.6701(2) 0.0251(9) Uani 1 2 d . . .
C59 C 0.5113(4) 0.4942(3) 0.7362(3) 0.0324(11) Uani 1 2 d . . .
C60 C 0.5253(4) 0.4787(3) 0.8024(3) 0.0392(12) Uani 1 2 d . . .
C61 C 0.5265(4) 0.3979(3) 0.8011(3) 0.0434(13) Uani 1 2 d . . .
C62 C 0.5153(4) 0.3342(3) 0.7354(2) 0.0314(10) Uani 1 2 d . . .
C63 C 0.4073(3) 0.1816(3) 0.5826(2) 0.0233(9) Uani 1 2 d . . .
C64 C 0.3159(4) 0.1781(3) 0.6194(3) 0.0331(11) Uani 1 2 d . . .
C65 C 0.2404(4) 0.1027(3) 0.6142(3) 0.0438(13) Uani 1 2 d . . .
C66 C 0.2530(4) 0.0271(3) 0.5695(3) 0.0404(12) Uani 1 2 d . . .
C67 C 0.3393(4) 0.0269(3) 0.5305(2) 0.0313(10) Uani 1 2 d . . .
C68 C 0.4140(4) 0.1027(3) 0.5373(2) 0.0257(9) Uani 1 2 d . . .
C69 C 0.4510(4) 0.2995(3) 0.5184(2) 0.0237(9) Uani 1 2 d . . .
C70 C 0.3373(4) 0.2696(3) 0.4759(2) 0.0284(10) Uani 1 2 d . . .
C71 C 0.2966(4) 0.3001(3) 0.4205(2) 0.0333(11) Uani 1 2 d . . .
C72 C 0.3692(4) 0.3608(3) 0.4038(2) 0.0347(11) Uani 1 2 d . . .
C73 C 0.4827(4) 0.3917(3) 0.4437(3) 0.0345(11) Uani 1 2 d . . .
C74 C 0.5219(4) 0.3620(3) 0.4992(2) 0.0305(10) Uani 1 2 d . . .
C75 C 0.6270(4) 0.2498(2) 0.5866(2) 0.0243(9) Uani 1 2 d . . .
C76 C 0.6967(3) 0.2437(3) 0.6488(2) 0.0263(9) Uani 1 2 d . . .
C77 C 0.7996(4) 0.2178(3) 0.6480(2) 0.0291(10) Uani 1 2 d . . .
C78 C 0.8377(4) 0.1971(3) 0.5820(2) 0.0295(10) Uani 1 2 d . . .
C79 C 0.7741(4) 0.2045(3) 0.5200(3) 0.0318(10) Uani 1 2 d . . .
C80 C 0.6698(4) 0.2296(3) 0.5220(2) 0.0309(10) Uani 1 2 d . . .
C81 C 0.0643(7) 0.0720(7) 0.4536(6) 0.163(5) Uani 1 2 d . . .
C82 C 0.0354(6) 0.1153(5) 0.4026(4) 0.084(2) Uani 1 2 d . . .
B1 B 1.0873(4) 0.2382(3) -0.0218(3) 0.0252(11) Uani 1 2 d . . .
B2 B 0.4972(4) 0.2708(3) 0.5888(3) 0.0239(10) Uani 1 2 d . . .
H1N H 1.03685 0.63682 0.26122 0.0408 Uiso 1 2 calc R . .
H2 H 0.60125 0.38006 0.15509 0.0287 Uiso 1 2 calc R . .
H2N H 0.72713 0.53696 0.28468 0.0433 Uiso 1 2 calc R . .
H3 H 0.46582 0.25728 0.13273 0.0303 Uiso 1 2 calc R . .
H3N H 1.08902 0.63786 0.39068 0.0383 Uiso 1 2 calc R . .
H4N H 1.09985 0.40524 0.27999 0.0435 Uiso 1 2 calc R . .
H5 H 0.72355 0.13795 0.16519 0.0254 Uiso 1 2 calc R . .
H5N H 0.29311 -0.11113 0.10535 0.0276 Uiso 1 2 calc R . .
H6 H 0.8608 0.2618 0.18872 0.0299 Uiso 1 2 calc R . .
H6N H 0.29358 0.12778 0.2056 0.0356 Uiso 1 2 calc R . .
H7N H 0.34528 -0.09839 0.23473 0.0325 Uiso 1 2 calc R . .
H8 H 0.66933 0.39199 0.32601 0.0372 Uiso 1 2 calc R . .
H8N H 0.6555 -0.01438 0.20071 0.0308 Uiso 1 2 calc R . .
H9 H 0.53261 0.26868 0.30255 0.0346 Uiso 1 2 calc R . .
H11 H 0.79022 0.14716 0.32816 0.0363 Uiso 1 2 calc R . .
H12 H 0.92774 0.26948 0.3502 0.0385 Uiso 1 2 calc R . .
H13A H 0.80835 0.5633 0.17253 0.0515 Uiso 1 2 calc R . .
H13B H 0.88224 0.65792 0.18838 0.0515 Uiso 1 2 calc R . .
H14A H 0.88139 0.69205 0.31465 0.0560 Uiso 1 2 calc R . .
H14B H 0.7502 0.65732 0.26727 0.0560 Uiso 1 2 calc R . .
H15A H 0.75567 0.55762 0.40477 0.0564 Uiso 1 2 calc R . .
H15B H 0.73825 0.64432 0.39445 0.0564 Uiso 1 2 calc R . .
H16A H 0.94377 0.70026 0.43074 0.0493 Uiso 1 2 calc R . .
H16B H 0.88716 0.68066 0.49507 0.0493 Uiso 1 2 calc R . .
H17A H 1.05132 0.63545 0.50587 0.0518 Uiso 1 2 calc R . .
H17B H 0.95243 0.54958 0.46431 0.0518 Uiso 1 2 calc R . .
H18A H 1.11133 0.48628 0.41967 0.0490 Uiso 1 2 calc R . .
H18B H 1.20602 0.57561 0.45524 0.0490 Uiso 1 2 calc R . .
H19A H 1.22965 0.57307 0.33436 0.0534 Uiso 1 2 calc R . .
H19B H 1.26106 0.4923 0.35089 0.0534 Uiso 1 2 calc R . .
H20A H 1.09612 0.41014 0.16719 0.0582 Uiso 1 2 calc R . .
H20B H 1.22665 0.45409 0.21291 0.0582 Uiso 1 2 calc R . .
H21A H 1.18104 0.53209 0.14188 0.0560 Uiso 1 2 calc R . .
H21B H 1.18945 0.58741 0.22542 0.0560 Uiso 1 2 calc R . .
H22A H 1.03038 0.59179 0.13382 0.0473 Uiso 1 2 calc R . .
H22B H 0.96991 0.49765 0.12894 0.0473 Uiso 1 2 calc R . .
H23A H 0.16563 -0.05505 0.04326 0.0350 Uiso 1 2 calc R . .
H23B H 0.2599 0.03406 0.06903 0.0350 Uiso 1 2 calc R . .
H24A H 0.12449 0.03946 0.14664 0.0412 Uiso 1 2 calc R . .
H24B H 0.15864 -0.03795 0.16829 0.0412 Uiso 1 2 calc R . .
H25A H 0.18336 0.10051 0.28786 0.0514 Uiso 1 2 calc R . .
H25B H 0.31884 0.139 0.32415 0.0514 Uiso 1 2 calc R . .
H26A H 0.20507 -0.03559 0.28414 0.0572 Uiso 1 2 calc R . .
H26B H 0.23425 0.02943 0.36644 0.0572 Uiso 1 2 calc R . .
H27A H 0.43927 0.0458 0.36343 0.0463 Uiso 1 2 calc R . .
H27B H 0.37345 -0.04417 0.36529 0.0463 Uiso 1 2 calc R . .
H28A H 0.50047 -0.12433 0.30267 0.0389 Uiso 1 2 calc R . .
H28B H 0.58091 -0.03331 0.31298 0.0389 Uiso 1 2 calc R . .
H29A H 0.61751 -0.14016 0.21417 0.0391 Uiso 1 2 calc R . .
H29B H 0.48374 -0.16363 0.17212 0.0391 Uiso 1 2 calc R . .
H30A H 0.63716 -0.12026 0.08945 0.0401 Uiso 1 2 calc R . .
H30B H 0.61803 -0.03403 0.07896 0.0401 Uiso 1 2 calc R . .
H31A H 0.48348 -0.15673 -0.00864 0.0372 Uiso 1 2 calc R . .
H31B H 0.43231 -0.17657 0.0574 0.0372 Uiso 1 2 calc R . .
H32A H 0.41754 -0.02712 0.0235 0.0339 Uiso 1 2 calc R . .
H32B H 0.3178 -0.11313 -0.01412 0.0339 Uiso 1 2 calc R . .
H34 H 1.08005 0.40601 0.00518 0.0463 Uiso 1 2 calc R . .
H35 H 1.20892 0.52585 0.00535 0.0669 Uiso 1 2 calc R . .
H36 H 1.38761 0.51661 -0.02534 0.0812 Uiso 1 2 calc R . .
H37 H 1.43192 0.38665 -0.05911 0.0767 Uiso 1 2 calc R . .
H38 H 1.30467 0.26715 -0.05788 0.0560 Uiso 1 2 calc R . .
H40 H 1.28726 0.30705 0.09129 0.0360 Uiso 1 2 calc R . .
H41 H 1.33251 0.3097 0.21252 0.0382 Uiso 1 2 calc R . .
H42 H 1.1916 0.24713 0.26421 0.0347 Uiso 1 2 calc R . .
H43 H 1.00653 0.17554 0.18975 0.0342 Uiso 1 2 calc R . .
H44 H 0.9618 0.17158 0.06797 0.0316 Uiso 1 2 calc R . .
H46 H 0.92569 0.30195 0.05772 0.0336 Uiso 1 2 calc R . .
H47 H 0.75246 0.33416 0.02427 0.0394 Uiso 1 2 calc R . .
H48 H 0.6684 0.30509 -0.10102 0.0388 Uiso 1 2 calc R . .
H49 H 0.75959 0.23649 -0.19095 0.0356 Uiso 1 2 calc R . .
H50 H 0.93045 0.20055 -0.15709 0.0284 Uiso 1 2 calc R . .
H52 H 1.10565 0.08189 -0.00856 0.0291 Uiso 1 2 calc R . .
H53 H 1.12495 -0.04246 -0.0901 0.0354 Uiso 1 2 calc R . .
H54 H 1.12897 -0.05441 -0.21266 0.0355 Uiso 1 2 calc R . .
H55 H 1.12422 0.06303 -0.25075 0.0370 Uiso 1 2 calc R . .
H56 H 1.11244 0.18814 -0.16823 0.0354 Uiso 1 2 calc R . .
H58 H 0.49195 0.44212 0.62533 0.0301 Uiso 1 2 calc R . .
H59 H 0.50849 0.5492 0.73547 0.0389 Uiso 1 2 calc R . .
H60 H 0.53401 0.52268 0.84771 0.0470 Uiso 1 2 calc R . .
H61 H 0.53507 0.38582 0.84617 0.0521 Uiso 1 2 calc R . .
H62 H 0.5154 0.27904 0.73685 0.0376 Uiso 1 2 calc R . .
H64 H 0.30477 0.22968 0.64963 0.0397 Uiso 1 2 calc R . .
H65 H 0.18059 0.10342 0.6412 0.0526 Uiso 1 2 calc R . .
H66 H 0.20201 -0.02462 0.56562 0.0485 Uiso 1 2 calc R . .
H67 H 0.34795 -0.02497 0.49905 0.0376 Uiso 1 2 calc R . .
H68 H 0.47306 0.10109 0.50978 0.0308 Uiso 1 2 calc R . .
H70 H 0.28546 0.2264 0.48526 0.0341 Uiso 1 2 calc R . .
H71 H 0.21793 0.2787 0.39408 0.0400 Uiso 1 2 calc R . .
H72 H 0.34192 0.38128 0.36553 0.0417 Uiso 1 2 calc R . .
H73 H 0.53423 0.43374 0.43272 0.0414 Uiso 1 2 calc R . .
H74 H 0.60045 0.38472 0.52585 0.0366 Uiso 1 2 calc R . .
H76 H 0.67215 0.25812 0.6942 0.0315 Uiso 1 2 calc R . .
H77 H 0.84316 0.21419 0.69169 0.0349 Uiso 1 2 calc R . .
H78 H 0.90689 0.17804 0.57988 0.0354 Uiso 1 2 calc R . .
H79 H 0.80111 0.19243 0.47529 0.0382 Uiso 1 2 calc R . .
H80 H 0.62682 0.23305 0.47816 0.0371 Uiso 1 2 calc R . .
H81A H 0.14503 0.09728 0.48104 0.1958 Uiso 1 2 calc R . .
H81B H 0.05498 0.01212 0.42624 0.1958 Uiso 1 2 calc R . .
H81C H 0.01245 0.0772 0.48836 0.1958 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mn1 O1 2.093(2) yes . .
Mn1 O2 2.088(4) yes . .
Mn1 N1 2.265(4) yes . .
Mn1 N2 2.280(4) yes . .
Mn1 N3 2.274(3) yes . .
Mn1 N4 2.273(4) yes . .
Mn2 O3 2.085(3) yes . .
Mn2 O4 2.092(2) yes . .
Mn2 N5 2.274(3) yes . .
Mn2 N6 2.254(4) yes . .
Mn2 N7 2.253(4) yes . .
Mn2 N8 2.271(4) yes . .
O1 C1 1.287(5) yes . .
O2 C7 1.290(5) yes . .
O3 C4 1.285(5) yes . .
O4 C10 1.285(5) yes . .
N1 C13 1.485(7) yes . .
N1 C22 1.462(6) yes . .
N2 C14 1.463(8) yes . .
N2 C15 1.492(6) yes . .
N3 C17 1.469(6) yes . .
N3 C18 1.489(7) yes . .
N4 C19 1.472(5) yes . .
N4 C20 1.484(7) yes . .
N5 C23 1.482(6) yes . .
N5 C32 1.471(6) yes . .
N6 C24 1.490(5) yes . .
N6 C25 1.486(7) yes . .
N7 C27 1.480(6) yes . .
N7 C28 1.476(6) yes . .
N8 C29 1.481(6) yes . .
N8 C30 1.492(6) yes . .
N9 C82 1.170(13) yes . .
C1 C2 1.439(6) yes . .
C1 C6 1.415(6) yes . .
C2 C3 1.347(5) yes . .
C3 C4 1.438(7) yes . .
C4 C5 1.420(6) yes . .
C5 C6 1.368(5) yes . .
C7 C8 1.424(7) yes . .
C7 C12 1.442(7) yes . .
C8 C9 1.361(6) yes . .
C9 C10 1.420(7) yes . .
C10 C11 1.440(7) yes . .
C11 C12 1.355(6) yes . .
C13 C14 1.505(8) yes . .
C15 C16 1.521(6) yes . .
C16 C17 1.521(8) yes . .
C18 C19 1.524(8) yes . .
C20 C21 1.497(8) yes . .
C21 C22 1.515(7) yes . .
C23 C24 1.509(7) yes . .
C25 C26 1.521(8) yes . .
C26 C27 1.525(8) yes . .
C28 C29 1.515(6) yes . .
C30 C31 1.521(5) yes . .
C31 C32 1.515(7) yes . .
C33 C34 1.395(7) yes . .
C33 C38 1.396(7) yes . .
C33 B1 1.639(7) yes . .
C34 C35 1.388(7) yes . .
C35 C36 1.374(10) yes . .
C36 C37 1.360(10) yes . .
C37 C38 1.387(8) yes . .
C39 C40 1.409(5) yes . .
C39 C44 1.401(6) yes . .
C39 B1 1.643(7) yes . .
C40 C41 1.390(6) yes . .
C41 C42 1.380(7) yes . .
C42 C43 1.384(5) yes . .
C43 C44 1.393(6) yes . .
C45 C46 1.406(6) yes . .
C45 C50 1.406(6) yes . .
C45 B1 1.671(7) yes . .
C46 C47 1.378(7) yes . .
C47 C48 1.392(6) yes . .
C48 C49 1.380(7) yes . .
C49 C50 1.385(6) yes . .
C51 C52 1.400(7) yes . .
C51 C56 1.408(6) yes . .
C51 B1 1.638(6) yes . .
C52 C53 1.394(6) yes . .
C53 C54 1.378(7) yes . .
C54 C55 1.380(7) yes . .
C55 C56 1.382(6) yes . .
C57 C58 1.406(6) yes . .
C57 C62 1.398(7) yes . .
C57 B2 1.656(6) yes . .
C58 C59 1.394(6) yes . .
C59 C60 1.377(7) yes . .
C60 C61 1.375(8) yes . .
C61 C62 1.380(6) yes . .
C63 C64 1.398(7) yes . .
C63 C68 1.400(6) yes . .
C63 B2 1.652(6) yes . .
C64 C65 1.393(7) yes . .
C65 C66 1.377(7) yes . .
C66 C67 1.372(7) yes . .
C67 C68 1.385(6) yes . .
C69 C70 1.398(5) yes . .
C69 C74 1.409(7) yes . .
C69 B2 1.635(7) yes . .
C70 C71 1.388(7) yes . .
C71 C72 1.371(7) yes . .
C72 C73 1.379(6) yes . .
C73 C74 1.378(7) yes . .
C75 C76 1.403(6) yes . .
C75 C80 1.400(7) yes . .
C75 B2 1.667(7) yes . .
C76 C77 1.390(6) yes . .
C77 C78 1.394(7) yes . .
C78 C79 1.378(7) yes . .
C79 C80 1.400(7) yes . .
C81 C82 1.438(16) yes . .
N1 H1N 1.000 no . .
N2 H2N 1.000 no . .
N3 H3N 1.000 no . .
N4 H4N 1.000 no . .
N5 H5N 1.000 no . .
N6 H6N 1.000 no . .
N7 H7N 1.000 no . .
N8 H8N 1.000 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C76 H76 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .
C79 H79 0.950 no . .
C80 H80 0.950 no . .
C81 H81A 0.980 no . .
C81 H81B 0.980 no . .
C81 H81C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Mn1 O2 90.94(11) yes . . .
O1 Mn1 N1 89.87(12) yes . . .
O1 Mn1 N2 94.35(12) yes . . .
O1 Mn1 N3 176.09(14) yes . . .
O1 Mn1 N4 101.12(12) yes . . .
O2 Mn1 N1 178.40(13) yes . . .
O2 Mn1 N2 100.36(15) yes . . .
O2 Mn1 N3 85.21(13) yes . . .
O2 Mn1 N4 94.12(15) yes . . .
N1 Mn1 N2 78.20(15) yes . . .
N1 Mn1 N3 94.00(13) yes . . .
N1 Mn1 N4 87.08(16) yes . . .
N2 Mn1 N3 86.98(13) yes . . .
N2 Mn1 N4 158.60(12) yes . . .
N3 Mn1 N4 78.56(13) yes . . .
O3 Mn2 O4 90.87(11) yes . . .
O3 Mn2 N5 89.83(12) yes . . .
O3 Mn2 N6 96.19(14) yes . . .
O3 Mn2 N7 177.18(12) yes . . .
O3 Mn2 N8 99.51(13) yes . . .
O4 Mn2 N5 178.83(13) yes . . .
O4 Mn2 N6 100.17(12) yes . . .
O4 Mn2 N7 87.22(12) yes . . .
O4 Mn2 N8 94.16(12) yes . . .
N5 Mn2 N6 78.83(12) yes . . .
N5 Mn2 N7 92.11(12) yes . . .
N5 Mn2 N8 86.64(12) yes . . .
N6 Mn2 N7 86.19(15) yes . . .
N6 Mn2 N8 158.53(12) yes . . .
N7 Mn2 N8 78.58(14) yes . . .
Mn1 O1 C1 133.6(3) yes . . .
Mn1 O2 C7 135.2(3) yes . . .
Mn2 O3 C4 135.0(3) yes . . .
Mn2 O4 C10 134.1(3) yes . . .
Mn1 N1 C13 104.7(3) yes . . .
Mn1 N1 C22 114.2(3) yes . . .
C13 N1 C22 114.2(4) yes . . .
Mn1 N2 C14 109.2(3) yes . . .
Mn1 N2 C15 117.3(3) yes . . .
C14 N2 C15 114.0(4) yes . . .
Mn1 N3 C17 113.8(2) yes . . .
Mn1 N3 C18 103.6(2) yes . . .
C17 N3 C18 112.6(4) yes . . .
Mn1 N4 C19 108.3(3) yes . . .
Mn1 N4 C20 117.9(3) yes . . .
C19 N4 C20 112.1(4) yes . . .
Mn2 N5 C23 104.0(2) yes . . .
Mn2 N5 C32 112.4(2) yes . . .
C23 N5 C32 112.8(4) yes . . .
Mn2 N6 C24 108.8(3) yes . . .
Mn2 N6 C25 117.4(3) yes . . .
C24 N6 C25 113.6(4) yes . . .
Mn2 N7 C27 113.8(3) yes . . .
Mn2 N7 C28 105.1(3) yes . . .
C27 N7 C28 112.2(3) yes . . .
Mn2 N8 C29 108.2(3) yes . . .
Mn2 N8 C30 116.0(3) yes . . .
C29 N8 C30 113.7(3) yes . . .
O1 C1 C2 120.6(4) yes . . .
O1 C1 C6 121.8(4) yes . . .
C2 C1 C6 117.5(3) yes . . .
C1 C2 C3 120.8(4) yes . . .
C2 C3 C4 122.1(4) yes . . .
O3 C4 C3 121.1(4) yes . . .
O3 C4 C5 122.3(4) yes . . .
C3 C4 C5 116.4(4) yes . . .
C4 C5 C6 121.8(4) yes . . .
C1 C6 C5 121.1(4) yes . . .
O2 C7 C8 122.6(4) yes . . .
O2 C7 C12 120.2(4) yes . . .
C8 C7 C12 117.1(4) yes . . .
C7 C8 C9 121.3(4) yes . . .
C8 C9 C10 122.0(4) yes . . .
O4 C10 C9 122.8(4) yes . . .
O4 C10 C11 120.6(4) yes . . .
C9 C10 C11 116.6(4) yes . . .
C10 C11 C12 121.8(4) yes . . .
C7 C12 C11 120.9(4) yes . . .
N1 C13 C14 109.7(4) yes . . .
N2 C14 C13 111.2(4) yes . . .
N2 C15 C16 114.0(4) yes . . .
C15 C16 C17 117.0(4) yes . . .
N3 C17 C16 111.5(4) yes . . .
N3 C18 C19 107.7(4) yes . . .
N4 C19 C18 110.7(4) yes . . .
N4 C20 C21 115.2(4) yes . . .
C20 C21 C22 117.2(4) yes . . .
N1 C22 C21 111.3(4) yes . . .
N5 C23 C24 109.3(4) yes . . .
N6 C24 C23 109.9(3) yes . . .
N6 C25 C26 114.9(4) yes . . .
C25 C26 C27 116.6(5) yes . . .
N7 C27 C26 111.6(4) yes . . .
N7 C28 C29 108.9(4) yes . . .
N8 C29 C28 109.3(4) yes . . .
N8 C30 C31 114.4(4) yes . . .
C30 C31 C32 117.0(3) yes . . .
N5 C32 C31 112.2(4) yes . . .
C34 C33 C38 114.7(4) yes . . .
C34 C33 B1 122.3(4) yes . . .
C38 C33 B1 122.7(4) yes . . .
C33 C34 C35 123.2(5) yes . . .
C34 C35 C36 119.7(5) yes . . .
C35 C36 C37 119.2(6) yes . . .
C36 C37 C38 120.7(6) yes . . .
C33 C38 C37 122.5(5) yes . . .
C40 C39 C44 114.7(4) yes . . .
C40 C39 B1 122.0(4) yes . . .
C44 C39 B1 123.3(3) yes . . .
C39 C40 C41 122.8(4) yes . . .
C40 C41 C42 120.5(4) yes . . .
C41 C42 C43 118.6(4) yes . . .
C42 C43 C44 120.3(4) yes . . .
C39 C44 C43 123.0(3) yes . . .
C46 C45 C50 114.2(4) yes . . .
C46 C45 B1 123.3(3) yes . . .
C50 C45 B1 121.9(4) yes . . .
C45 C46 C47 123.3(4) yes . . .
C46 C47 C48 120.6(4) yes . . .
C47 C48 C49 118.1(4) yes . . .
C48 C49 C50 120.6(4) yes . . .
C45 C50 C49 123.2(4) yes . . .
C52 C51 C56 114.2(4) yes . . .
C52 C51 B1 123.1(4) yes . . .
C56 C51 B1 122.7(4) yes . . .
C51 C52 C53 122.8(4) yes . . .
C52 C53 C54 120.4(5) yes . . .
C53 C54 C55 119.0(4) yes . . .
C54 C55 C56 119.9(4) yes . . .
C51 C56 C55 123.7(5) yes . . .
C58 C57 C62 114.0(4) yes . . .
C58 C57 B2 123.0(4) yes . . .
C62 C57 B2 123.0(4) yes . . .
C57 C58 C59 123.1(4) yes . . .
C58 C59 C60 120.3(5) yes . . .
C59 C60 C61 118.3(4) yes . . .
C60 C61 C62 121.0(5) yes . . .
C57 C62 C61 123.3(5) yes . . .
C64 C63 C68 114.2(4) yes . . .
C64 C63 B2 123.5(4) yes . . .
C68 C63 B2 122.3(4) yes . . .
C63 C64 C65 123.3(4) yes . . .
C64 C65 C66 119.5(5) yes . . .
C65 C66 C67 119.8(4) yes . . .
C66 C67 C68 119.5(4) yes . . .
C63 C68 C67 123.7(4) yes . . .
C70 C69 C74 114.2(4) yes . . .
C70 C69 B2 123.8(4) yes . . .
C74 C69 B2 121.8(3) yes . . .
C69 C70 C71 123.0(4) yes . . .
C70 C71 C72 120.5(4) yes . . .
C71 C72 C73 118.7(5) yes . . .
C72 C73 C74 120.5(5) yes . . .
C69 C74 C73 123.1(4) yes . . .
C76 C75 C80 114.9(4) yes . . .
C76 C75 B2 121.7(4) yes . . .
C80 C75 B2 123.1(4) yes . . .
C75 C76 C77 124.1(4) yes . . .
C76 C77 C78 118.8(4) yes . . .
C77 C78 C79 119.3(4) yes . . .
C78 C79 C80 120.6(5) yes . . .
C75 C80 C79 122.2(4) yes . . .
N9 C82 C81 177.9(9) yes . . .
C33 B1 C39 107.7(3) yes . . .
C33 B1 C45 106.1(4) yes . . .
C33 B1 C51 110.7(4) yes . . .
C39 B1 C45 111.2(4) yes . . .
C39 B1 C51 110.6(4) yes . . .
C45 B1 C51 110.6(3) yes . . .
C57 B2 C63 111.0(4) yes . . .
C57 B2 C69 109.4(4) yes . . .
C57 B2 C75 110.3(3) yes . . .
C63 B2 C69 108.7(3) yes . . .
C63 B2 C75 106.1(4) yes . . .
C69 B2 C75 111.2(4) yes . . .
Mn1 N1 H1N 107.808 no . . .
C13 N1 H1N 107.804 no . . .
C22 N1 H1N 107.801 no . . .
Mn1 N2 H2N 105.052 no . . .
C14 N2 H2N 105.055 no . . .
C15 N2 H2N 105.044 no . . .
Mn1 N3 H3N 108.883 no . . .
C17 N3 H3N 108.882 no . . .
C18 N3 H3N 108.885 no . . .
Mn1 N4 H4N 105.870 no . . .
C19 N4 H4N 105.872 no . . .
C20 N4 H4N 105.875 no . . .
Mn2 N5 H5N 109.163 no . . .
C23 N5 H5N 109.163 no . . .
C32 N5 H5N 109.173 no . . .
Mn2 N6 H6N 105.334 no . . .
C24 N6 H6N 105.339 no . . .
C25 N6 H6N 105.334 no . . .
Mn2 N7 H7N 108.506 no . . .
C27 N7 H7N 108.505 no . . .
C28 N7 H7N 108.499 no . . .
Mn2 N8 H8N 106.054 no . . .
C29 N8 H8N 106.074 no . . .
C30 N8 H8N 106.070 no . . .
C1 C2 H2 119.602 no . . .
C3 C2 H2 119.612 no . . .
C2 C3 H3 118.966 no . . .
C4 C3 H3 118.962 no . . .
C4 C5 H5 119.115 no . . .
C6 C5 H5 119.111 no . . .
C1 C6 H6 119.433 no . . .
C5 C6 H6 119.426 no . . .
C7 C8 H8 119.339 no . . .
C9 C8 H8 119.335 no . . .
C8 C9 H9 119.006 no . . .
C10 C9 H9 118.985 no . . .
C10 C11 H11 119.089 no . . .
C12 C11 H11 119.089 no . . .
C7 C12 H12 119.543 no . . .
C11 C12 H12 119.559 no . . .
N1 C13 H13A 109.724 no . . .
N1 C13 H13B 109.722 no . . .
C14 C13 H13A 109.718 no . . .
C14 C13 H13B 109.721 no . . .
H13A C13 H13B 108.202 no . . .
N2 C14 H14A 109.376 no . . .
N2 C14 H14B 109.380 no . . .
C13 C14 H14A 109.383 no . . .
C13 C14 H14B 109.392 no . . .
H14A C14 H14B 108.003 no . . .
N2 C15 H15A 108.740 no . . .
N2 C15 H15B 108.733 no . . .
C16 C15 H15A 108.743 no . . .
C16 C15 H15B 108.741 no . . .
H15A C15 H15B 107.651 no . . .
C15 C16 H16A 108.036 no . . .
C15 C16 H16B 108.035 no . . .
C17 C16 H16A 108.036 no . . .
C17 C16 H16B 108.043 no . . .
H16A C16 H16B 107.265 no . . .
N3 C17 H17A 109.323 no . . .
N3 C17 H17B 109.315 no . . .
C16 C17 H17A 109.315 no . . .
C16 C17 H17B 109.319 no . . .
H17A C17 H17B 107.965 no . . .
N3 C18 H18A 110.173 no . . .
N3 C18 H18B 110.170 no . . .
C19 C18 H18A 110.169 no . . .
C19 C18 H18B 110.165 no . . .
H18A C18 H18B 108.466 no . . .
N4 C19 H19A 109.511 no . . .
N4 C19 H19B 109.506 no . . .
C18 C19 H19A 109.514 no . . .
C18 C19 H19B 109.507 no . . .
H19A C19 H19B 108.068 no . . .
N4 C20 H20A 108.466 no . . .
N4 C20 H20B 108.456 no . . .
C21 C20 H20A 108.463 no . . .
C21 C20 H20B 108.462 no . . .
H20A C20 H20B 107.494 no . . .
C20 C21 H21A 107.991 no . . .
C20 C21 H21B 107.998 no . . .
C22 C21 H21A 107.992 no . . .
C22 C21 H21B 107.983 no . . .
H21A C21 H21B 107.240 no . . .
N1 C22 H22A 109.383 no . . .
N1 C22 H22B 109.385 no . . .
C21 C22 H22A 109.378 no . . .
C21 C22 H22B 109.365 no . . .
H22A C22 H22B 107.998 no . . .
N5 C23 H23A 109.811 no . . .
N5 C23 H23B 109.809 no . . .
C24 C23 H23A 109.804 no . . .
C24 C23 H23B 109.809 no . . .
H23A C23 H23B 108.262 no . . .
N6 C24 H24A 109.685 no . . .
N6 C24 H24B 109.690 no . . .
C23 C24 H24A 109.692 no . . .
C23 C24 H24B 109.692 no . . .
H24A C24 H24B 108.185 no . . .
N6 C25 H25A 108.536 no . . .
N6 C25 H25B 108.539 no . . .
C26 C25 H25A 108.550 no . . .
C26 C25 H25B 108.551 no . . .
H25A C25 H25B 107.540 no . . .
C25 C26 H26A 108.146 no . . .
C25 C26 H26B 108.152 no . . .
C27 C26 H26A 108.151 no . . .
C27 C26 H26B 108.155 no . . .
H26A C26 H26B 107.334 no . . .
N7 C27 H27A 109.301 no . . .
N7 C27 H27B 109.301 no . . .
C26 C27 H27A 109.294 no . . .
C26 C27 H27B 109.298 no . . .
H27A C27 H27B 107.954 no . . .
N7 C28 H28A 109.899 no . . .
N7 C28 H28B 109.897 no . . .
C29 C28 H28A 109.904 no . . .
C29 C28 H28B 109.905 no . . .
H28A C28 H28B 108.311 no . . .
N8 C29 H29A 109.815 no . . .
N8 C29 H29B 109.817 no . . .
C28 C29 H29A 109.826 no . . .
C28 C29 H29B 109.826 no . . .
H29A C29 H29B 108.259 no . . .
N8 C30 H30A 108.669 no . . .
N8 C30 H30B 108.671 no . . .
C31 C30 H30A 108.677 no . . .
C31 C30 H30B 108.673 no . . .
H30A C30 H30B 107.597 no . . .
C30 C31 H31A 108.041 no . . .
C30 C31 H31B 108.033 no . . .
C32 C31 H31A 108.044 no . . .
C32 C31 H31B 108.047 no . . .
H31A C31 H31B 107.279 no . . .
N5 C32 H32A 109.172 no . . .
N5 C32 H32B 109.173 no . . .
C31 C32 H32A 109.179 no . . .
C31 C32 H32B 109.163 no . . .
H32A C32 H32B 107.891 no . . .
C33 C34 H34 118.413 no . . .
C35 C34 H34 118.410 no . . .
C34 C35 H35 120.161 no . . .
C36 C35 H35 120.152 no . . .
C35 C36 H36 120.411 no . . .
C37 C36 H36 120.401 no . . .
C36 C37 H37 119.627 no . . .
C38 C37 H37 119.627 no . . .
C33 C38 H38 118.746 no . . .
C37 C38 H38 118.750 no . . .
C39 C40 H40 118.604 no . . .
C41 C40 H40 118.602 no . . .
C40 C41 H41 119.726 no . . .
C42 C41 H41 119.726 no . . .
C41 C42 H42 120.691 no . . .
C43 C42 H42 120.689 no . . .
C42 C43 H43 119.836 no . . .
C44 C43 H43 119.833 no . . .
C39 C44 H44 118.497 no . . .
C43 C44 H44 118.501 no . . .
C45 C46 H46 118.339 no . . .
C47 C46 H46 118.341 no . . .
C46 C47 H47 119.723 no . . .
C48 C47 H47 119.720 no . . .
C47 C48 H48 120.932 no . . .
C49 C48 H48 120.939 no . . .
C48 C49 H49 119.704 no . . .
C50 C49 H49 119.707 no . . .
C45 C50 H50 118.416 no . . .
C49 C50 H50 118.397 no . . .
C51 C52 H52 118.611 no . . .
C53 C52 H52 118.614 no . . .
C52 C53 H53 119.781 no . . .
C54 C53 H53 119.784 no . . .
C53 C54 H54 120.529 no . . .
C55 C54 H54 120.512 no . . .
C54 C55 H55 120.070 no . . .
C56 C55 H55 120.079 no . . .
C51 C56 H56 118.151 no . . .
C55 C56 H56 118.159 no . . .
C57 C58 H58 118.462 no . . .
C59 C58 H58 118.456 no . . .
C58 C59 H59 119.863 no . . .
C60 C59 H59 119.848 no . . .
C59 C60 H60 120.863 no . . .
C61 C60 H60 120.855 no . . .
C60 C61 H61 119.522 no . . .
C62 C61 H61 119.520 no . . .
C57 C62 H62 118.331 no . . .
C61 C62 H62 118.335 no . . .
C63 C64 H64 118.347 no . . .
C65 C64 H64 118.338 no . . .
C64 C65 H65 120.250 no . . .
C66 C65 H65 120.249 no . . .
C65 C66 H66 120.116 no . . .
C67 C66 H66 120.133 no . . .
C66 C67 H67 120.237 no . . .
C68 C67 H67 120.229 no . . .
C63 C68 H68 118.140 no . . .
C67 C68 H68 118.151 no . . .
C69 C70 H70 118.484 no . . .
C71 C70 H70 118.476 no . . .
C70 C71 H71 119.763 no . . .
C72 C71 H71 119.762 no . . .
C71 C72 H72 120.654 no . . .
C73 C72 H72 120.658 no . . .
C72 C73 H73 119.772 no . . .
C74 C73 H73 119.757 no . . .
C69 C74 H74 118.474 no . . .
C73 C74 H74 118.468 no . . .
C75 C76 H76 117.935 no . . .
C77 C76 H76 117.925 no . . .
C76 C77 H77 120.630 no . . .
C78 C77 H77 120.607 no . . .
C77 C78 H78 120.330 no . . .
C79 C78 H78 120.331 no . . .
C78 C79 H79 119.688 no . . .
C80 C79 H79 119.680 no . . .
C75 C80 H80 118.901 no . . .
C79 C80 H80 118.903 no . . .
C82 C81 H81A 109.466 no . . .
C82 C81 H81B 109.463 no . . .
C82 C81 H81C 109.467 no . . .
H81A C81 H81B 109.479 no . . .
H81A C81 H81C 109.474 no . . .
H81B C81 H81C 109.479 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Mn1 O2 C7 -13.2(3) no . . . .
O2 Mn1 O1 C1 9.6(3) no . . . .
O1 Mn1 N1 C13 68.81(17) no . . . .
O1 Mn1 N1 C22 -56.8(2) no . . . .
N1 Mn1 O1 C1 -169.0(3) no . . . .
O1 Mn1 N2 C14 -91.64(17) no . . . .
O1 Mn1 N2 C15 136.8(2) no . . . .
N2 Mn1 O1 C1 -90.8(3) no . . . .
O1 Mn1 N4 C19 -178.8(2) no . . . .
O1 Mn1 N4 C20 52.6(2) no . . . .
N4 Mn1 O1 C1 104.0(3) no . . . .
O2 Mn1 N2 C14 176.61(15) no . . . .
O2 Mn1 N2 C15 45.0(2) no . . . .
N2 Mn1 O2 C7 81.4(3) no . . . .
O2 Mn1 N3 C17 -55.2(2) no . . . .
O2 Mn1 N3 C18 67.4(2) no . . . .
N3 Mn1 O2 C7 167.4(3) no . . . .
O2 Mn1 N4 C19 -87.0(2) no . . . .
O2 Mn1 N4 C20 144.39(19) no . . . .
N4 Mn1 O2 C7 -114.4(3) no . . . .
N1 Mn1 N2 C14 -2.68(16) no . . . .
N1 Mn1 N2 C15 -134.3(2) no . . . .
N2 Mn1 N1 C13 -25.66(15) no . . . .
N2 Mn1 N1 C22 -151.3(2) no . . . .
N1 Mn1 N3 C17 123.4(2) no . . . .
N1 Mn1 N3 C18 -114.0(2) no . . . .
N3 Mn1 N1 C13 -111.73(17) no . . . .
N3 Mn1 N1 C22 122.6(2) no . . . .
N1 Mn1 N4 C19 92.0(2) no . . . .
N1 Mn1 N4 C20 -36.7(2) no . . . .
N4 Mn1 N1 C13 169.96(17) no . . . .
N4 Mn1 N1 C22 44.3(2) no . . . .
N2 Mn1 N3 C17 45.5(2) no . . . .
N2 Mn1 N3 C18 168.1(2) no . . . .
N3 Mn1 N2 C14 92.04(18) no . . . .
N3 Mn1 N2 C15 -39.6(2) no . . . .
N2 Mn1 N4 C19 45.7(6) no . . . .
N2 Mn1 N4 C20 -82.9(4) no . . . .
N4 Mn1 N2 C14 44.8(5) no . . . .
N4 Mn1 N2 C15 -86.8(5) no . . . .
N3 Mn1 N4 C19 -2.7(2) no . . . .
N3 Mn1 N4 C20 -131.3(2) no . . . .
N4 Mn1 N3 C17 -150.4(3) no . . . .
N4 Mn1 N3 C18 -27.8(2) no . . . .
O3 Mn2 O4 C10 -4.8(3) no . . . .
O4 Mn2 O3 C4 7.1(3) no . . . .
O3 Mn2 N5 C23 -71.3(2) no . . . .
O3 Mn2 N5 C32 51.1(2) no . . . .
N5 Mn2 O3 C4 -173.8(3) no . . . .
O3 Mn2 N6 C24 93.3(2) no . . . .
O3 Mn2 N6 C25 -136.05(19) no . . . .
N6 Mn2 O3 C4 107.4(3) no . . . .
O3 Mn2 N8 C29 -175.03(14) no . . . .
O3 Mn2 N8 C30 -45.92(19) no . . . .
N8 Mn2 O3 C4 -87.3(3) no . . . .
O4 Mn2 N6 C24 -174.7(2) no . . . .
O4 Mn2 N6 C25 -44.0(2) no . . . .
N6 Mn2 O4 C10 -101.3(3) no . . . .
O4 Mn2 N7 C27 52.1(2) no . . . .
O4 Mn2 N7 C28 -71.12(16) no . . . .
N7 Mn2 O4 C10 173.1(3) no . . . .
O4 Mn2 N8 C29 93.38(16) no . . . .
O4 Mn2 N8 C30 -137.51(19) no . . . .
N8 Mn2 O4 C10 94.8(3) no . . . .
N5 Mn2 N6 C24 4.7(2) no . . . .
N5 Mn2 N6 C25 135.3(2) no . . . .
N6 Mn2 N5 C23 25.09(19) no . . . .
N6 Mn2 N5 C32 147.4(2) no . . . .
N5 Mn2 N7 C27 -127.0(2) no . . . .
N5 Mn2 N7 C28 109.84(16) no . . . .
N7 Mn2 N5 C23 110.8(2) no . . . .
N7 Mn2 N5 C32 -126.9(2) no . . . .
N5 Mn2 N8 C29 -85.76(17) no . . . .
N5 Mn2 N8 C30 43.35(19) no . . . .
N8 Mn2 N5 C23 -170.8(2) no . . . .
N8 Mn2 N5 C32 -48.5(2) no . . . .
N6 Mn2 N7 C27 -48.30(19) no . . . .
N6 Mn2 N7 C28 -171.51(15) no . . . .
N7 Mn2 N6 C24 -88.2(2) no . . . .
N7 Mn2 N6 C25 42.4(2) no . . . .
N6 Mn2 N8 C29 -38.6(4) no . . . .
N6 Mn2 N8 C30 90.5(4) no . . . .
N8 Mn2 N6 C24 -43.6(5) no . . . .
N8 Mn2 N6 C25 87.1(4) no . . . .
N7 Mn2 N8 C29 7.07(14) no . . . .
N7 Mn2 N8 C30 136.18(19) no . . . .
N8 Mn2 N7 C27 146.9(2) no . . . .
N8 Mn2 N7 C28 23.70(14) no . . . .
Mn1 O1 C1 C2 108.3(4) no . . . .
Mn1 O1 C1 C6 -75.0(5) no . . . .
Mn1 O2 C7 C8 -61.1(6) no . . . .
Mn1 O2 C7 C12 121.9(4) no . . . .
Mn2 O3 C4 C3 -120.4(4) no . . . .
Mn2 O3 C4 C5 64.8(5) no . . . .
Mn2 O4 C10 C9 74.1(5) no . . . .
Mn2 O4 C10 C11 -109.2(4) no . . . .
Mn1 N1 C13 C14 51.3(3) no . . . .
Mn1 N1 C22 C21 -66.6(3) no . . . .
C13 N1 C22 C21 173.0(3) no . . . .
C22 N1 C13 C14 177.0(3) no . . . .
Mn1 N2 C14 C13 31.4(4) no . . . .
Mn1 N2 C15 C16 53.6(5) no . . . .
C14 N2 C15 C16 -75.7(5) no . . . .
C15 N2 C14 C13 164.7(3) no . . . .
Mn1 N3 C17 C16 -66.7(4) no . . . .
Mn1 N3 C18 C19 54.4(3) no . . . .
C17 N3 C18 C19 177.8(3) no . . . .
C18 N3 C17 C16 175.8(3) no . . . .
Mn1 N4 C19 C18 33.4(4) no . . . .
Mn1 N4 C20 C21 50.8(4) no . . . .
C19 N4 C20 C21 -76.0(5) no . . . .
C20 N4 C19 C18 165.2(4) no . . . .
Mn2 N5 C23 C24 -52.3(3) no . . . .
Mn2 N5 C32 C31 67.9(3) no . . . .
C23 N5 C32 C31 -174.9(2) no . . . .
C32 N5 C23 C24 -174.3(2) no . . . .
Mn2 N6 C24 C23 -34.2(4) no . . . .
Mn2 N6 C25 C26 -55.2(4) no . . . .
C24 N6 C25 C26 73.2(5) no . . . .
C25 N6 C24 C23 -166.9(4) no . . . .
Mn2 N7 C27 C26 67.9(3) no . . . .
Mn2 N7 C28 C29 -51.7(3) no . . . .
C27 N7 C28 C29 -175.8(3) no . . . .
C28 N7 C27 C26 -172.9(3) no . . . .
Mn2 N8 C29 C28 -36.7(3) no . . . .
Mn2 N8 C30 C31 -56.2(4) no . . . .
C29 N8 C30 C31 70.2(5) no . . . .
C30 N8 C29 C28 -167.1(3) no . . . .
O1 C1 C2 C3 -179.0(3) no . . . .
O1 C1 C6 C5 179.3(3) no . . . .
C2 C1 C6 C5 -3.9(6) no . . . .
C6 C1 C2 C3 4.1(6) no . . . .
C1 C2 C3 C4 0.1(6) no . . . .
C2 C3 C4 O3 -179.5(4) no . . . .
C2 C3 C4 C5 -4.5(6) no . . . .
O3 C4 C5 C6 179.7(3) no . . . .
C3 C4 C5 C6 4.7(5) no . . . .
C4 C5 C6 C1 -0.6(6) no . . . .
O2 C7 C8 C9 178.7(3) no . . . .
O2 C7 C12 C11 -179.0(3) no . . . .
C8 C7 C12 C11 3.8(6) no . . . .
C12 C7 C8 C9 -4.3(6) no . . . .
C7 C8 C9 C10 0.2(6) no . . . .
C8 C9 C10 O4 -178.9(4) no . . . .
C8 C9 C10 C11 4.2(6) no . . . .
O4 C10 C11 C12 178.4(3) no . . . .
C9 C10 C11 C12 -4.7(6) no . . . .
C10 C11 C12 C7 0.6(6) no . . . .
N1 C13 C14 N2 -57.8(4) no . . . .
N2 C15 C16 C17 -67.7(6) no . . . .
C15 C16 C17 N3 75.8(5) no . . . .
N3 C18 C19 N4 -61.6(5) no . . . .
N4 C20 C21 C22 -66.7(5) no . . . .
C20 C21 C22 N1 76.1(5) no . . . .
N5 C23 C24 N6 60.5(4) no . . . .
N6 C25 C26 C27 65.2(5) no . . . .
C25 C26 C27 N7 -72.7(5) no . . . .
N7 C28 C29 N8 61.6(4) no . . . .
N8 C30 C31 C32 66.7(5) no . . . .
C30 C31 C32 N5 -74.2(5) no . . . .
C34 C33 C38 C37 -1.7(6) no . . . .
C38 C33 C34 C35 1.2(6) no . . . .
C34 C33 B1 C39 -82.8(5) no . . . .
C34 C33 B1 C45 36.4(5) no . . . .
C34 C33 B1 C51 156.3(4) no . . . .
B1 C33 C34 C35 175.0(3) no . . . .
C38 C33 B1 C39 90.5(5) no . . . .
C38 C33 B1 C45 -150.4(4) no . . . .
C38 C33 B1 C51 -30.4(5) no . . . .
B1 C33 C38 C37 -175.4(4) no . . . .
C33 C34 C35 C36 -0.8(7) no . . . .
C34 C35 C36 C37 0.7(7) no . . . .
C35 C36 C37 C38 -1.2(8) no . . . .
C36 C37 C38 C33 1.7(8) no . . . .
C40 C39 C44 C43 1.6(6) no . . . .
C44 C39 C40 C41 -1.2(6) no . . . .
C40 C39 B1 C33 -26.5(5) no . . . .
C40 C39 B1 C45 -142.3(4) no . . . .
C40 C39 B1 C51 94.5(4) no . . . .
B1 C39 C40 C41 -179.6(4) no . . . .
C44 C39 B1 C33 155.2(4) no . . . .
C44 C39 B1 C45 39.4(5) no . . . .
C44 C39 B1 C51 -83.8(5) no . . . .
B1 C39 C44 C43 180.0(4) no . . . .
C39 C40 C41 C42 -0.4(7) no . . . .
C40 C41 C42 C43 1.7(7) no . . . .
C41 C42 C43 C44 -1.4(6) no . . . .
C42 C43 C44 C39 -0.4(7) no . . . .
C46 C45 C50 C49 2.2(6) no . . . .
C50 C45 C46 C47 -1.1(6) no . . . .
C46 C45 B1 C33 -92.0(5) no . . . .
C46 C45 B1 C39 24.7(5) no . . . .
C46 C45 B1 C51 147.9(4) no . . . .
B1 C45 C46 C47 170.0(3) no . . . .
C50 C45 B1 C33 78.4(4) no . . . .
C50 C45 B1 C39 -164.8(3) no . . . .
C50 C45 B1 C51 -41.6(5) no . . . .
B1 C45 C50 C49 -169.0(3) no . . . .
C45 C46 C47 C48 -0.8(7) no . . . .
C46 C47 C48 C49 1.8(6) no . . . .
C47 C48 C49 C50 -0.7(6) no . . . .
C48 C49 C50 C45 -1.3(6) no . . . .
C52 C51 C56 C55 2.3(5) no . . . .
C56 C51 C52 C53 -0.9(5) no . . . .
C52 C51 B1 C33 136.6(4) no . . . .
C52 C51 B1 C39 17.4(5) no . . . .
C52 C51 B1 C45 -106.1(4) no . . . .
B1 C51 C52 C53 177.8(3) no . . . .
C56 C51 B1 C33 -44.7(5) no . . . .
C56 C51 B1 C39 -163.9(3) no . . . .
C56 C51 B1 C45 72.5(5) no . . . .
B1 C51 C56 C55 -176.5(3) no . . . .
C51 C52 C53 C54 -1.2(6) no . . . .
C52 C53 C54 C55 2.0(6) no . . . .
C53 C54 C55 C56 -0.7(6) no . . . .
C54 C55 C56 C51 -1.6(6) no . . . .
C58 C57 C62 C61 -1.9(6) no . . . .
C62 C57 C58 C59 1.3(6) no . . . .
C58 C57 B2 C63 -135.9(4) no . . . .
C58 C57 B2 C69 -15.9(5) no . . . .
C58 C57 B2 C75 106.8(4) no . . . .
B2 C57 C58 C59 -177.5(3) no . . . .
C62 C57 B2 C63 45.5(5) no . . . .
C62 C57 B2 C69 165.5(4) no . . . .
C62 C57 B2 C75 -71.8(5) no . . . .
B2 C57 C62 C61 176.8(3) no . . . .
C57 C58 C59 C60 0.3(6) no . . . .
C58 C59 C60 C61 -1.4(6) no . . . .
C59 C60 C61 C62 0.8(7) no . . . .
C60 C61 C62 C57 0.9(7) no . . . .
C64 C63 C68 C67 -1.6(6) no . . . .
C68 C63 C64 C65 2.3(6) no . . . .
C64 C63 B2 C57 24.5(6) no . . . .
C64 C63 B2 C69 -95.9(5) no . . . .
C64 C63 B2 C75 144.3(4) no . . . .
B2 C63 C64 C65 -179.9(4) no . . . .
C68 C63 B2 C57 -157.9(4) no . . . .
C68 C63 B2 C69 81.7(5) no . . . .
C68 C63 B2 C75 -38.0(5) no . . . .
B2 C63 C68 C67 -179.5(4) no . . . .
C63 C64 C65 C66 -1.5(7) no . . . .
C64 C65 C66 C67 -0.2(8) no . . . .
C65 C66 C67 C68 0.8(7) no . . . .
C66 C67 C68 C63 0.2(7) no . . . .
C70 C69 C74 C73 0.4(6) no . . . .
C74 C69 C70 C71 -1.4(6) no . . . .
C70 C69 B2 C57 -102.3(4) no . . . .
C70 C69 B2 C63 19.2(5) no . . . .
C70 C69 B2 C75 135.6(4) no . . . .
B2 C69 C70 C71 174.1(3) no . . . .
C74 C69 B2 C57 72.9(5) no . . . .
C74 C69 B2 C63 -165.7(4) no . . . .
C74 C69 B2 C75 -49.2(5) no . . . .
B2 C69 C74 C73 -175.2(3) no . . . .
C69 C70 C71 C72 1.7(7) no . . . .
C70 C71 C72 C73 -0.8(7) no . . . .
C71 C72 C73 C74 -0.1(7) no . . . .
C72 C73 C74 C69 0.3(7) no . . . .
C76 C75 C80 C79 0.5(5) no . . . .
C80 C75 C76 C77 -1.5(5) no . . . .
C76 C75 B2 C57 43.0(5) no . . . .
C76 C75 B2 C63 -77.3(4) no . . . .
C76 C75 B2 C69 164.6(3) no . . . .
B2 C75 C76 C77 173.0(3) no . . . .
C80 C75 B2 C57 -143.0(4) no . . . .
C80 C75 B2 C63 96.7(4) no . . . .
C80 C75 B2 C69 -21.3(5) no . . . .
B2 C75 C80 C79 -173.9(3) no . . . .
C75 C76 C77 C78 0.6(6) no . . . .
C76 C77 C78 C79 1.3(5) no . . . .
C77 C78 C79 C80 -2.3(6) no . . . .
C78 C79 C80 C75 1.3(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Mn1 C16 3.560(5) no . .
Mn1 C21 3.548(6) no . .
Mn2 C26 3.573(6) no . .
Mn2 C31 3.554(4) no . .
O1 C3 3.589(5) no . .
O1 C7 3.275(6) no . .
O1 C8 3.526(6) no . .
O1 C13 3.351(6) no . .
O1 C22 3.358(6) no . .
O2 C1 3.237(4) no . .
O2 C6 3.422(4) no . .
O2 C11 3.599(5) no . .
O2 C17 3.193(5) no . .
O2 C18 3.179(5) no . .
O3 C9 3.479(4) no . .
O3 C10 3.237(5) no . .
O3 C23 3.375(5) no . .
O3 C30 3.588(6) no . .
O3 C32 3.260(4) no . .
O4 C4 3.253(6) no . .
O4 C5 3.482(6) no . .
O4 C27 3.206(6) no . .
O4 C28 3.303(6) no . .
N1 C20 3.196(7) no . .
N2 C17 3.201(6) no . .
N3 C15 3.219(6) no . .
N4 C22 3.187(7) no . .
N5 C30 3.211(6) no . .
N6 C27 3.183(7) no . .
N7 C25 3.193(7) no . .
N8 C32 3.192(5) no . .
C1 C4 2.848(5) no . .
C1 C7 3.000(6) no . .
C1 C8 2.973(6) no . .
C1 C9 3.579(7) no . .
C2 C5 2.790(6) no . .
C2 C8 3.134(6) no . .
C2 C9 3.430(7) no . .
C3 C6 2.785(6) no . .
C3 C8 3.388(5) no . .
C3 C9 3.123(6) no . .
C4 C8 3.522(5) no . .
C4 C9 2.937(5) no . .
C4 C10 2.984(6) no . .
C5 C7 3.488(5) no . .
C5 C8 3.439(5) no . .
C5 C9 3.174(6) no . .
C5 C10 2.926(6) no . .
C5 C11 3.048(6) no . .
C5 C12 3.315(5) no . .
C6 C7 2.900(5) no . .
C6 C8 3.178(6) no . .
C6 C9 3.475(6) no . .
C6 C10 3.552(7) no . .
C6 C11 3.360(7) no . .
C6 C12 3.047(6) no . .
C7 C10 2.854(6) no . .
C8 C11 2.790(7) no . .
C9 C12 2.793(7) no . .
C14 C16 3.183(8) no . .
C19 C21 3.156(8) no . .
C24 C26 3.176(8) no . .
C29 C31 3.139(7) no . .
C33 C36 2.832(8) no . .
C33 C40 2.976(7) no . .
C33 C46 3.520(6) no . .
C33 C50 3.374(5) no . .
C33 C56 3.167(5) no . .
C34 C37 2.725(8) no . .
C34 C39 3.418(7) no . .
C34 C45 3.005(6) no . .
C34 C46 3.431(7) no . .
C35 C38 2.739(8) no . .
C38 C39 3.497(7) no . .
C38 C40 3.411(8) no . .
C38 C51 3.075(6) no . .
C38 C56 3.223(6) no . .
C39 C42 2.854(6) no . .
C39 C46 3.111(6) no . .
C39 C52 3.028(5) no . .
C40 C43 2.750(7) no . .
C40 C51 3.584(5) no . .
C41 C44 2.748(5) no . .
C44 C45 3.175(7) no . .
C44 C46 3.148(7) no . .
C44 C51 3.501(6) no . .
C44 C52 3.444(6) no . .
C45 C48 2.858(7) no . .
C45 C56 3.413(6) no . .
C46 C49 2.743(6) no . .
C47 C50 2.742(6) no . .
C50 C51 3.159(6) no . .
C50 C56 3.293(7) no . .
C51 C54 2.850(6) no . .
C52 C55 2.753(7) no . .
C53 C56 2.735(7) no . .
C57 C60 2.856(6) no . .
C57 C64 3.094(6) no . .
C57 C74 3.369(7) no . .
C57 C76 3.163(6) no . .
C58 C61 2.732(7) no . .
C58 C69 3.011(5) no . .
C58 C74 3.237(6) no . .
C59 C62 2.738(7) no . .
C62 C63 3.205(5) no . .
C62 C64 3.213(5) no . .
C62 C75 3.412(6) no . .
C62 C76 3.288(7) no . .
C63 C66 2.839(6) no . .
C63 C70 3.004(7) no . .
C63 C76 3.363(5) no . .
C63 C80 3.562(7) no . .
C64 C67 2.744(6) no . .
C64 C69 3.581(7) no . .
C64 C70 3.587(7) no . .
C65 C68 2.738(7) no . .
C68 C69 3.439(6) no . .
C68 C75 3.029(5) no . .
C68 C80 3.513(6) no . .
C69 C72 2.846(7) no . .
C69 C80 3.086(7) no . .
C70 C73 2.737(7) no . .
C71 C74 2.736(6) no . .
C74 C75 3.211(7) no . .
C74 C80 3.215(7) no . .
C75 C78 2.848(7) no . .
C76 C79 2.738(7) no . .
C77 C80 2.775(7) no . .
N3 C79 3.562(5) no . 2_766
N6 C42 3.462(6) no . 1_455
N8 C54 3.516(5) no . 2_755
N9 C11 3.240(9) no . 1_455
N9 C12 3.175(10) no . 1_455
N9 C54 3.567(7) no . 2_655
C3 C31 3.593(6) no . 2_655
C4 C31 3.478(6) no . 2_655
C5 C32 3.586(5) no . 2_655
C9 C73 3.574(7) no . .
C11 N9 3.240(9) no . 1_655
C12 N9 3.175(10) no . 1_655
C15 C58 3.414(6) no . 2_666
C15 C70 3.573(7) no . 2_666
C20 C40 3.512(7) no . .
C20 C41 3.487(8) no . .
C24 C52 3.592(5) no . 2_655
C28 C64 3.568(7) no . 2_656
C28 C65 3.471(7) no . 2_656
C28 C66 3.486(6) no . 2_656
C28 C67 3.599(6) no . 2_656
C30 C53 3.494(6) no . 2_755
C30 C54 3.471(6) no . 2_755
C31 C3 3.593(6) no . 2_655
C31 C4 3.478(6) no . 2_655
C32 C5 3.586(5) no . 2_655
C40 C20 3.512(7) no . .
C41 C20 3.487(8) no . .
C42 N6 3.462(6) no . 1_655
C43 C53 3.545(5) no . 2_755
C52 C24 3.592(5) no . 2_655
C53 C30 3.494(6) no . 2_755
C53 C43 3.545(5) no . 2_755
C54 N8 3.516(5) no . 2_755
C54 N9 3.567(7) no . 2_655
C54 C30 3.471(6) no . 2_755
C58 C15 3.414(6) no . 2_666
C64 C28 3.568(7) no . 2_656
C65 C28 3.471(7) no . 2_656
C65 C81 3.327(11) no . .
C66 C28 3.486(6) no . 2_656
C66 C81 3.302(12) no . .
C67 C28 3.599(6) no . 2_656
C70 C15 3.573(7) no . 2_666
C73 C9 3.574(7) no . .
C79 N3 3.562(5) no . 2_766
C81 C65 3.327(11) no . .
C81 C66 3.302(12) no . .
Mn1 H13A 3.1557 no . .
Mn1 H14A 3.4542 no . .
Mn1 H15A 3.4224 no . .
Mn1 H17B 3.2101 no . .
Mn1 H18A 3.1077 no . .
Mn1 H19A 3.4187 no . .
Mn1 H20A 3.4456 no . .
Mn1 H22B 3.2073 no . .
Mn2 H23B 3.1342 no . .
Mn2 H24B 3.4168 no . .
Mn2 H25B 3.3827 no . .
Mn2 H27A 3.1916 no . .
Mn2 H28B 3.1463 no . .
Mn2 H29B 3.3866 no . .
Mn2 H30B 3.3634 no . .
Mn2 H32A 3.1664 no . .
O1 H2 2.5785 no . .
O1 H2N 2.9660 no . .
O1 H4N 3.4950 no . .
O1 H6 2.5742 no . .
O1 H8 3.4467 no . .
O1 H13A 2.8504 no . .
O1 H20A 3.3666 no . .
O1 H22B 2.7804 no . .
O2 H2N 3.5175 no . .
O2 H4N 2.9904 no . .
O2 H6 3.3165 no . .
O2 H8 2.5978 no . .
O2 H12 2.5758 no . .
O2 H15A 3.2416 no . .
O2 H17B 2.6021 no . .
O2 H18A 2.6377 no . .
O3 H3 2.5766 no . .
O3 H5 2.5815 no . .
O3 H6N 2.9968 no . .
O3 H8N 3.5016 no . .
O3 H9 3.4076 no . .
O3 H23B 2.8724 no . .
O3 H30B 3.1413 no . .
O3 H32A 2.6464 no . .
O4 H5 3.3767 no . .
O4 H6N 3.5123 no . .
O4 H8N 2.9657 no . .
O4 H9 2.5876 no . .
O4 H11 2.5707 no . .
O4 H25B 3.1851 no . .
O4 H27A 2.6019 no . .
O4 H28B 2.8056 no . .
N1 H2N 3.4045 no . .
N1 H3N 3.0525 no . .
N1 H14A 2.6643 no . .
N1 H14B 3.2999 no . .
N1 H19A 3.4958 no . .
N1 H20A 3.5295 no . .
N1 H21A 3.2725 no . .
N1 H21B 2.5480 no . .
N2 H1N 3.1996 no . .
N2 H3N 3.3449 no . .
N2 H8 3.3384 no . .
N2 H13A 2.6792 no . .
N2 H13B 3.2985 no . .
N2 H16A 2.6806 no . .
N2 H16B 3.3476 no . .
N2 H17B 3.3797 no . .
N3 H1N 3.0307 no . .
N3 H4N 3.4330 no . .
N3 H14A 3.5287 no . .
N3 H15A 3.5390 no . .
N3 H16A 2.5642 no . .
N3 H16B 3.2862 no . .
N3 H19A 2.6181 no . .
N3 H19B 3.2949 no . .
N4 H1N 3.3163 no . .
N4 H3N 3.2124 no . .
N4 H18A 2.6676 no . .
N4 H18B 3.3180 no . .
N4 H21A 3.3342 no . .
N4 H21B 2.6812 no . .
N4 H22B 3.3549 no . .
N5 H6N 3.3977 no . .
N5 H7N 2.9706 no . .
N5 H24A 3.2973 no . .
N5 H24B 2.6400 no . .
N5 H29B 3.3357 no . .
N5 H30B 3.5336 no . .
N5 H31A 3.2945 no . .
N5 H31B 2.5830 no . .
N6 H5N 3.2511 no . .
N6 H7N 3.2469 no . .
N6 H23A 3.3111 no . .
N6 H23B 2.6555 no . .
N6 H26A 2.7091 no . .
N6 H26B 3.3528 no . .
N6 H27A 3.3785 no . .
N7 H5N 2.9900 no . .
N7 H8N 3.3784 no . .
N7 H24B 3.3905 no . .
N7 H25B 3.5260 no . .
N7 H26A 2.5981 no . .
N7 H26B 3.3076 no . .
N7 H29A 3.2927 no . .
N7 H29B 2.6271 no . .
N8 H5 3.4105 no . .
N8 H5N 3.2954 no . .
N8 H7N 3.2429 no . .
N8 H28A 3.3017 no . .
N8 H28B 2.6374 no . .
N8 H31A 3.3508 no . .
N8 H31B 2.6921 no . .
N8 H32A 3.3820 no . .
N9 H81A 3.0785 no . .
N9 H81B 3.0640 no . .
N9 H81C 3.0861 no . .
C1 H2N 3.5142 no . .
C1 H3 3.2781 no . .
C1 H5 3.2753 no . .
C1 H8 3.0831 no . .
C2 H2N 3.4917 no . .
C2 H6 3.3020 no . .
C2 H8 3.0251 no . .
C2 H9 3.5196 no . .
C3 H5 3.2925 no . .
C3 H8 3.4744 no . .
C3 H9 3.0239 no . .
C4 H2 3.2923 no . .
C4 H6 3.2880 no . .
C4 H9 3.0558 no . .
C5 H3 3.2890 no . .
C5 H11 3.4915 no . .
C5 H30B 3.5291 no . .
C6 H2 3.2995 no . .
C6 H12 3.4686 no . .
C7 H6 2.9907 no . .
C7 H9 3.2796 no . .
C7 H11 3.2884 no . .
C7 H17B 3.5412 no . .
C8 H2 3.5884 no . .
C8 H2N 3.5977 no . .
C8 H12 3.3061 no . .
C8 H15A 3.4332 no . .
C9 H3 3.5624 no . .
C9 H11 3.2919 no . .
C10 H5 3.0104 no . .
C10 H8 3.2840 no . .
C10 H8N 3.5641 no . .
C10 H12 3.2969 no . .
C11 H5 2.9062 no . .
C11 H6 3.4303 no . .
C11 H8N 3.5599 no . .
C11 H9 3.2943 no . .
C12 H5 3.3734 no . .
C12 H6 2.9115 no . .
C12 H8 3.3074 no . .
C13 H2N 2.7590 no . .
C13 H22A 2.6278 no . .
C13 H22B 2.7274 no . .
C14 H1N 2.6431 no . .
C14 H3N 3.5897 no . .
C14 H15A 3.2932 no . .
C14 H15B 2.5896 no . .
C14 H16A 2.8569 no . .
C15 H3N 3.5089 no . .
C15 H8 3.4423 no . .
C15 H14A 2.5778 no . .
C15 H14B 2.7924 no . .
C15 H17A 3.4035 no . .
C15 H17B 2.7159 no . .
C16 H2N 3.3362 no . .
C16 H3N 2.6240 no . .
C16 H14A 2.8106 no . .
C17 H15A 2.7604 no . .
C17 H15B 3.4097 no . .
C17 H18A 2.6620 no . .
C17 H18B 2.6934 no . .
C18 H4N 2.7730 no . .
C18 H17A 2.6252 no . .
C18 H17B 2.6851 no . .
C19 H1N 3.5492 no . .
C19 H3N 2.6212 no . .
C19 H20A 3.2723 no . .
C19 H20B 2.5461 no . .
C19 H21B 2.8348 no . .
C20 H1N 3.4513 no . .
C20 H19A 2.5495 no . .
C20 H19B 2.7615 no . .
C20 H22A 3.3787 no . .
C20 H22B 2.6975 no . .
C21 H1N 2.5809 no . .
C21 H4N 3.3250 no . .
C21 H19A 2.7819 no . .
C22 H13A 2.6682 no . .
C22 H13B 2.7099 no . .
C22 H20A 2.7422 no . .
C22 H20B 3.3866 no . .
C23 H6N 2.7437 no . .
C23 H32A 2.6909 no . .
C23 H32B 2.6174 no . .
C24 H5N 2.6611 no . .
C24 H7N 3.4228 no . .
C24 H25A 2.6050 no . .
C24 H25B 3.3110 no . .
C24 H26A 2.8551 no . .
C25 H7N 3.4445 no . .
C25 H24A 2.7925 no . .
C25 H24B 2.6097 no . .
C25 H27A 2.7287 no . .
C25 H27B 3.4068 no . .
C26 H6N 3.3438 no . .
C26 H7N 2.6185 no . .
C26 H24B 2.8085 no . .
C27 H25A 3.4091 no . .
C27 H25B 2.7691 no . .
C27 H28A 2.6917 no . .
C27 H28B 2.6319 no . .
C28 H8N 2.7269 no . .
C28 H27A 2.7024 no . .
C28 H27B 2.6000 no . .
C29 H5N 3.4187 no . .
C29 H7N 2.6441 no . .
C29 H30A 2.6277 no . .
C29 H30B 3.3141 no . .
C29 H31B 2.7972 no . .
C30 H5 3.5673 no . .
C30 H5N 3.4807 no . .
C30 H29A 2.7922 no . .
C30 H29B 2.6112 no . .
C30 H32A 2.7175 no . .
C30 H32B 3.3998 no . .
C31 H5N 2.6270 no . .
C31 H8N 3.3509 no . .
C31 H29B 2.7602 no . .
C32 H23A 2.7107 no . .
C32 H23B 2.6295 no . .
C32 H30A 3.4038 no . .
C32 H30B 2.7616 no . .
C33 H35 3.2960 no . .
C33 H37 3.2870 no . .
C33 H40 2.5927 no . .
C33 H50 3.4032 no . .
C33 H56 2.8693 no . .
C34 H36 3.2507 no . .
C34 H38 3.2153 no . .
C34 H40 3.2860 no . .
C34 H46 3.5257 no . .
C35 H37 3.2174 no . .
C36 H34 3.2362 no . .
C36 H38 3.2327 no . .
C37 H35 3.2185 no . .
C37 H40 3.5064 no . .
C38 H34 3.2137 no . .
C38 H36 3.2471 no . .
C38 H40 2.7130 no . .
C38 H56 2.9217 no . .
C39 H34 3.4306 no . .
C39 H38 3.5651 no . .
C39 H41 3.3049 no . .
C39 H43 3.3019 no . .
C39 H46 2.7125 no . .
C39 H52 2.6213 no . .
C40 H38 3.4783 no . .
C40 H42 3.2662 no . .
C40 H44 3.2303 no . .
C40 H52 3.3863 no . .
C41 H43 3.2373 no . .
C42 H40 3.2519 no . .
C42 H44 3.2547 no . .
C43 H41 3.2372 no . .
C43 H46 3.5358 no . .
C44 H40 3.2299 no . .
C44 H42 3.2696 no . .
C44 H46 2.5897 no . .
C44 H52 2.7708 no . .
C45 H34 2.6404 no . .
C45 H44 2.8670 no . .
C45 H47 3.2969 no . .
C45 H49 3.3017 no . .
C45 H56 3.3368 no . .
C46 H34 2.7256 no . .
C46 H44 2.7899 no . .
C46 H48 3.2652 no . .
C46 H50 3.2263 no . .
C47 H34 3.4873 no . .
C47 H49 3.2400 no . .
C48 H46 3.2513 no . .
C48 H50 3.2475 no . .
C49 H47 3.2384 no . .
C50 H34 3.3756 no . .
C50 H46 3.2260 no . .
C50 H48 3.2641 no . .
C50 H56 3.0300 no . .
C51 H38 2.7062 no . .
C51 H44 3.4882 no . .
C51 H50 2.8105 no . .
C51 H53 3.3003 no . .
C51 H55 3.3076 no . .
C52 H38 3.5955 no . .
C52 H44 3.4179 no . .
C52 H54 3.2664 no . .
C52 H56 3.2216 no . .
C53 H55 3.2373 no . .
C54 H52 3.2521 no . .
C54 H56 3.2365 no . .
C55 H50 3.5534 no . .
C55 H53 3.2357 no . .
C56 H38 2.7958 no . .
C56 H50 2.5823 no . .
C56 H52 3.2258 no . .
C56 H54 3.2515 no . .
C57 H59 3.3087 no . .
C57 H61 3.2902 no . .
C57 H64 2.7145 no . .
C57 H74 3.3073 no . .
C57 H76 2.8202 no . .
C58 H60 3.2667 no . .
C58 H62 3.2180 no . .
C58 H74 3.1501 no . .
C59 H61 3.2231 no . .
C60 H58 3.2493 no . .
C60 H62 3.2417 no . .
C61 H59 3.2246 no . .
C61 H76 3.5819 no . .
C62 H58 3.2176 no . .
C62 H60 3.2583 no . .
C62 H64 2.7598 no . .
C62 H76 2.5776 no . .
C63 H62 2.9129 no . .
C63 H65 3.3043 no . .
C63 H67 3.3038 no . .
C63 H70 2.5932 no . .
C63 H76 3.3458 no . .
C64 H62 2.8939 no . .
C64 H66 3.2536 no . .
C64 H68 3.2122 no . .
C64 H70 2.9441 no . .
C65 H67 3.2379 no . .
C66 H64 3.2401 no . .
C66 H68 3.2287 no . .
C67 H65 3.2373 no . .
C68 H64 3.2138 no . .
C68 H66 3.2432 no . .
C68 H70 3.1441 no . .
C69 H58 2.5965 no . .
C69 H68 3.4053 no . .
C69 H71 3.2954 no . .
C69 H73 3.2978 no . .
C69 H80 2.6908 no . .
C70 H58 3.4363 no . .
C70 H72 3.2565 no . .
C70 H74 3.2224 no . .
C71 H73 3.2258 no . .
C72 H70 3.2403 no . .
C72 H74 3.2400 no . .
C73 H58 3.3496 no . .
C73 H71 3.2270 no . .
C74 H58 2.5425 no . .
C74 H70 3.2241 no . .
C74 H72 3.2534 no . .
C74 H80 2.6988 no . .
C75 H62 3.3310 no . .
C75 H68 2.6923 no . .
C75 H74 2.9247 no . .
C75 H77 3.3159 no . .
C75 H79 3.2997 no . .
C76 H62 3.0060 no . .
C76 H68 3.4471 no . .
C76 H78 3.2585 no . .
C76 H80 3.2291 no . .
C77 H79 3.2510 no . .
C78 H76 3.2444 no . .
C78 H80 3.2603 no . .
C79 H77 3.2542 no . .
C80 H68 2.8296 no . .
C80 H74 2.9084 no . .
C80 H76 3.2229 no . .
C80 H78 3.2723 no . .
B1 H34 2.7787 no . .
B1 H38 2.7942 no . .
B1 H40 2.7901 no . .
B1 H44 2.8091 no . .
B1 H46 2.8366 no . .
B1 H50 2.8103 no . .
B1 H52 2.8012 no . .
B1 H56 2.7941 no . .
B2 H58 2.8157 no . .
B2 H62 2.8050 no . .
B2 H64 2.8132 no . .
B2 H68 2.7875 no . .
B2 H70 2.8116 no . .
B2 H74 2.7812 no . .
B2 H76 2.7887 no . .
B2 H80 2.8300 no . .
H1N H3N 2.4872 no . .
H1N H13A 2.8395 no . .
H1N H13B 2.3097 no . .
H1N H14A 2.4749 no . .
H1N H14B 3.5412 no . .
H1N H16A 3.5631 no . .
H1N H19A 3.0713 no . .
H1N H21A 3.3915 no . .
H1N H21B 2.2756 no . .
H1N H22A 2.3452 no . .
H1N H22B 2.8184 no . .
H2 H2N 3.0228 no . .
H2 H3 2.2769 no . .
H2 H8 3.2266 no . .
H2 H13A 3.5003 no . .
H2N H8 2.8157 no . .
H2N H13A 2.6312 no . .
H2N H14A 2.7725 no . .
H2N H14B 2.1524 no . .
H2N H15A 2.2118 no . .
H2N H15B 2.3318 no . .
H2N H16A 3.5981 no . .
H3 H6N 3.4832 no . .
H3 H9 3.2072 no . .
H3N H14A 3.1333 no . .
H3N H16A 2.3259 no . .
H3N H16B 3.4330 no . .
H3N H17A 2.3543 no . .
H3N H17B 2.8328 no . .
H3N H18A 2.8564 no . .
H3N H18B 2.3431 no . .
H3N H19A 2.4133 no . .
H3N H19B 3.5141 no . .
H3N H21B 3.5206 no . .
H4N H6 3.2589 no . .
H4N H12 3.5172 no . .
H4N H18A 2.6230 no . .
H4N H19A 2.7901 no . .
H4N H19B 2.1796 no . .
H4N H20A 2.2065 no . .
H4N H20B 2.3352 no . .
H4N H21B 3.5988 no . .
H5 H6 2.2972 no . .
H5 H8N 2.8841 no . .
H5 H11 3.0893 no . .
H5 H30B 2.8439 no . .
H5N H7N 2.4257 no . .
H5N H23A 2.3214 no . .
H5N H23B 2.8491 no . .
H5N H24A 3.5516 no . .
H5N H24B 2.4745 no . .
H5N H29B 2.8792 no . .
H5N H31A 3.4498 no . .
H5N H31B 2.3399 no . .
H5N H32A 2.8355 no . .
H5N H32B 2.3697 no . .
H6 H12 3.0696 no . .
H6 H20A 3.5811 no . .
H6N H9 3.2638 no . .
H6N H23B 2.5839 no . .
H6N H24A 2.1971 no . .
H6N H24B 2.8030 no . .
H6N H25A 2.3123 no . .
H6N H25B 2.2178 no . .
H7N H24B 2.9222 no . .
H7N H26A 2.3391 no . .
H7N H26B 3.4525 no . .
H7N H27A 2.8370 no . .
H7N H27B 2.3714 no . .
H7N H28A 2.3069 no . .
H7N H28B 2.8397 no . .
H7N H29A 3.5308 no . .
H7N H29B 2.4488 no . .
H8 H9 2.2875 no . .
H8 H15A 2.6976 no . .
H8N H11 3.0704 no . .
H8N H28A 3.5846 no . .
H8N H28B 2.5556 no . .
H8N H29A 2.2092 no . .
H8N H29B 2.8074 no . .
H8N H30A 2.3205 no . .
H8N H30B 2.2455 no . .
H9 H25B 3.2204 no . .
H11 H12 2.2853 no . .
H11 H28B 3.4923 no . .
H13A H14A 2.8592 no . .
H13A H14B 2.3493 no . .
H13A H22A 2.8688 no . .
H13A H22B 2.5494 no . .
H13B H14A 2.3457 no . .
H13B H14B 2.3632 no . .
H13B H22A 2.4875 no . .
H13B H22B 3.0880 no . .
H14A H15A 3.5251 no . .
H14A H15B 2.6490 no . .
H14A H16A 2.2163 no . .
H14A H16B 3.5502 no . .
H14B H15A 3.5579 no . .
H14B H15B 2.5617 no . .
H14B H16A 3.4281 no . .
H15A H16A 2.8515 no . .
H15A H16B 2.3911 no . .
H15A H17A 3.5766 no . .
H15A H17B 2.5158 no . .
H15B H16A 2.3840 no . .
H15B H16B 2.2813 no . .
H15B H17B 3.5899 no . .
H16A H17A 2.4367 no . .
H16A H17B 2.8492 no . .
H16B H17A 2.2529 no . .
H16B H17B 2.4504 no . .
H17A H18A 2.8916 no . .
H17A H18B 2.4780 no . .
H17B H18A 2.5081 no . .
H17B H18B 3.0319 no . .
H18A H19A 2.8797 no . .
H18A H19B 2.3983 no . .
H18B H19A 2.3911 no . .
H18B H19B 2.3712 no . .
H19A H20A 3.5010 no . .
H19A H20B 2.6095 no . .
H19A H21A 3.5223 no . .
H19A H21B 2.1894 no . .
H19B H20A 3.5296 no . .
H19B H20B 2.5080 no . .
H19B H21B 3.3930 no . .
H20A H21A 2.3576 no . .
H20A H21B 2.8310 no . .
H20A H22A 3.5522 no . .
H20A H22B 2.5008 no . .
H20B H21A 2.2576 no . .
H20B H21B 2.3529 no . .
H20B H22B 3.5751 no . .
H21A H22A 2.2466 no . .
H21A H22B 2.4476 no . .
H21B H22A 2.4328 no . .
H21B H22B 2.8447 no . .
H23A H24A 2.3594 no . .
H23A H24B 2.3708 no . .
H23A H32A 3.0710 no . .
H23A H32B 2.4926 no . .
H23B H24A 2.3721 no . .
H23B H24B 2.8662 no . .
H23B H32A 2.4835 no . .
H23B H32B 2.8324 no . .
H24A H25A 2.5576 no . .
H24A H25B 3.5798 no . .
H24A H26A 3.3738 no . .
H24B H25A 2.7127 no . .
H24B H25B 3.5549 no . .
H24B H26A 2.2173 no . .
H24B H26B 3.5859 no . .
H25A H26A 2.3689 no . .
H25A H26B 2.2921 no . .
H25B H26A 2.8510 no . .
H25B H26B 2.3730 no . .
H25B H27A 2.5416 no . .
H25B H27B 3.5966 no . .
H26A H27A 2.8566 no . .
H26A H27B 2.4239 no . .
H26B H27A 2.4358 no . .
H26B H27B 2.2734 no . .
H27A H28A 3.0710 no . .
H27A H28B 2.5047 no . .
H27B H28A 2.4596 no . .
H27B H28B 2.8218 no . .
H28A H29A 2.3640 no . .
H28A H29B 2.3860 no . .
H28B H29A 2.3869 no . .
H28B H29B 2.8731 no . .
H29A H30A 2.5765 no . .
H29A H30B 3.5973 no . .
H29A H31B 3.3012 no . .
H29B H30A 2.7523 no . .
H29B H30B 3.5526 no . .
H29B H31A 3.5396 no . .
H29B H31B 2.1497 no . .
H30A H31A 2.2848 no . .
H30A H31B 2.3771 no . .
H30A H32A 3.5909 no . .
H30B H31A 2.3834 no . .
H30B H31B 2.8509 no . .
H30B H32A 2.5238 no . .
H30B H32B 3.5827 no . .
H31A H32A 2.4329 no . .
H31A H32B 2.2517 no . .
H31B H32A 2.8455 no . .
H31B H32B 2.4210 no . .
H34 H35 2.3175 no . .
H34 H46 2.8294 no . .
H35 H36 2.3325 no . .
H36 H37 2.3103 no . .
H37 H38 2.3133 no . .
H38 H40 2.8192 no . .
H38 H56 2.7127 no . .
H40 H41 2.3158 no . .
H41 H42 2.3363 no . .
H42 H43 2.3412 no . .
H43 H44 2.3186 no . .
H44 H46 2.4050 no . .
H44 H52 2.8238 no . .
H46 H47 2.2998 no . .
H47 H48 2.3510 no . .
H48 H49 2.3396 no . .
H49 H50 2.3081 no . .
H50 H56 2.2713 no . .
H52 H53 2.3211 no . .
H53 H54 2.3326 no . .
H54 H55 2.3387 no . .
H55 H56 2.3064 no . .
H58 H59 2.3201 no . .
H58 H74 2.5512 no . .
H59 H60 2.3372 no . .
H60 H61 2.3308 no . .
H61 H62 2.2995 no . .
H62 H64 2.6517 no . .
H62 H76 2.2146 no . .
H64 H65 2.3225 no . .
H64 H70 3.1425 no . .
H65 H66 2.3323 no . .
H66 H67 2.3272 no . .
H67 H68 2.3120 no . .
H68 H70 3.4625 no . .
H68 H80 2.9032 no . .
H70 H71 2.3129 no . .
H71 H72 2.3270 no . .
H72 H73 2.3354 no . .
H73 H74 2.3022 no . .
H74 H80 2.5801 no . .
H76 H77 2.3188 no . .
H77 H78 2.3573 no . .
H78 H79 2.3281 no . .
H79 H80 2.3301 no . .
O1 H46 3.2455 no . .
O1 H47 3.0434 no . .
O2 H17A 3.1811 no . 2_766
O3 H31A 2.8204 no . 2_655
O3 H32A 3.4193 no . 2_655
O3 H32B 3.4715 no . 2_655
O4 H80 3.4087 no . .
N1 H77 3.4389 no . 2_766
N6 H42 3.3231 no . 1_455
N7 H49 3.2292 no . 2_655
N8 H54 3.5038 no . 2_755
N9 H11 2.6399 no . 1_455
N9 H12 2.5096 no . 1_455
N9 H16B 3.2775 no . 2_666
N9 H25A 2.7621 no . .
N9 H42 3.5359 no . 1_455
N9 H43 3.4429 no . 1_455
N9 H54 2.8928 no . 2_655
N9 H55 3.5213 no . 2_655
N9 H70 3.5366 no . .
N9 H71 2.8325 no . .
C1 H46 3.4019 no . .
C1 H47 2.9907 no . .
C2 H31A 3.3719 no . 2_655
C2 H47 3.2191 no . .
C2 H59 3.2768 no . 2_666
C2 H60 3.4398 no . 2_666
C3 H31A 2.6439 no . 2_655
C3 H40 3.4550 no . 1_455
C3 H41 3.1906 no . 1_455
C4 H31A 2.6211 no . 2_655
C4 H32B 3.1192 no . 2_655
C5 H31A 3.3011 no . 2_655
C5 H32B 2.7871 no . 2_655
C5 H54 3.5695 no . 2_755
C6 H32B 3.3133 no . 2_655
C6 H43 3.3258 no . .
C6 H44 3.5269 no . .
C6 H46 3.2802 no . .
C6 H47 3.5628 no . .
C7 H17A 3.1186 no . 2_766
C8 H59 3.5847 no . 2_666
C8 H73 3.3097 no . .
C9 H73 3.4936 no . .
C9 H80 3.4588 no . .
C10 H79 3.4951 no . .
C10 H80 3.2110 no . .
C11 H54 3.3377 no . 2_755
C11 H79 2.8879 no . .
C11 H80 3.5656 no . .
C12 H17A 2.9045 no . 2_766
C12 H79 3.3420 no . .
C14 H64 3.0503 no . 2_666
C15 H58 3.2922 no . 2_666
C15 H64 3.4715 no . 2_666
C15 H70 3.5215 no . 2_666
C16 H70 3.5046 no . 2_666
C16 H78 3.5102 no . 2_766
C17 H12 3.5666 no . 2_766
C17 H17B 3.4700 no . 2_766
C17 H18A 3.4160 no . 2_766
C18 H17B 3.4396 no . 2_766
C18 H74 2.9923 no . 2_766
C19 H58 3.5918 no . 2_766
C19 H72 3.2803 no . 1_655
C19 H74 3.0416 no . 2_766
C21 H34 3.4069 no . .
C22 H34 3.5602 no . .
C23 H44 3.4753 no . 2_655
C23 H52 3.1797 no . 1_455
C23 H53 3.2767 no . 1_455
C25 H42 3.1338 no . 1_455
C25 H71 3.4712 no . .
C26 H81B 3.4632 no . .
C27 H67 3.3536 no . .
C27 H68 3.2481 no . .
C28 H62 3.2571 no . 2_656
C29 H48 3.5557 no . 2_655
C29 H62 3.2733 no . 2_656
C30 H32A 3.3414 no . 2_655
C30 H38 3.5830 no . 2_755
C31 H32A 3.4229 no . 2_655
C32 H5 3.5843 no . 2_655
C32 H30B 3.2760 no . 2_655
C32 H32A 3.2572 no . 2_655
C33 H13B 3.2235 no . 2_765
C34 H13A 3.4964 no . 2_765
C34 H13B 3.2730 no . 2_765
C34 H20A 3.5290 no . .
C34 H21A 3.0310 no . .
C34 H22A 3.0666 no . 2_765
C34 H22B 3.5950 no . 2_765
C35 H13A 3.0154 no . 2_765
C35 H13B 3.4499 no . 2_765
C35 H21A 2.9595 no . .
C35 H22A 3.4201 no . 2_765
C35 H22B 3.3056 no . 2_765
C35 H47 3.3704 no . 2_765
C36 H13A 2.9277 no . 2_765
C36 H13B 3.5623 no . 2_765
C36 H36 3.2780 no . 2_865
C36 H37 3.2185 no . 2_865
C36 H60 3.5230 no . 2_766
C36 H61 3.5543 no . 2_766
C37 H13A 3.3157 no . 2_765
C37 H13B 3.4827 no . 2_765
C37 H36 3.0350 no . 2_865
C37 H61 3.1826 no . 1_654
C38 H13B 3.3216 no . 2_765
C39 H20A 3.0836 no . .
C40 H3 2.9329 no . 1_655
C40 H20A 3.0162 no . .
C40 H20B 3.0545 no . .
C41 H3 2.8969 no . 1_655
C41 H4N 3.4189 no . .
C41 H6N 2.8970 no . 1_655
C41 H20A 3.2233 no . .
C41 H20B 2.9225 no . .
C41 H59 3.4135 no . 2_766
C41 H72 3.3333 no . 1_655
C42 H4N 3.0258 no . .
C42 H6N 2.6551 no . 1_655
C42 H20A 3.4556 no . .
C42 H20B 3.5202 no . .
C42 H24A 3.2576 no . 1_655
C42 H25A 3.1991 no . 1_655
C42 H71 3.3062 no . 1_655
C42 H72 3.2486 no . 1_655
C43 H4N 3.3912 no . .
C43 H6 2.8433 no . .
C43 H6N 3.3186 no . 1_655
C43 H20A 3.5035 no . .
C43 H24A 2.9409 no . 1_655
C43 H25A 3.5552 no . 1_655
C43 H53 3.0230 no . 2_755
C43 H54 3.4714 no . 2_755
C44 H6 3.1050 no . .
C44 H20A 3.3184 no . .
C44 H23A 3.3560 no . 2_655
C44 H24A 3.4593 no . 1_655
C44 H53 2.9744 no . 2_755
C45 H5N 3.2070 no . 2_655
C45 H23A 3.3510 no . 2_655
C45 H24B 3.5473 no . 2_655
C46 H5N 3.3101 no . 2_655
C46 H20A 3.4577 no . .
C46 H22B 3.5178 no . .
C46 H32B 3.5838 no . 2_655
C47 H5N 3.1863 no . 2_655
C47 H31B 2.9614 no . 2_655
C47 H32B 3.5513 no . 2_655
C47 H35 2.7925 no . 2_765
C48 H5N 2.9145 no . 2_655
C48 H7N 3.5063 no . 2_655
C48 H21A 3.5147 no . 2_765
C48 H22A 3.5033 no . 2_765
C48 H29B 2.9832 no . 2_655
C48 H31B 2.7933 no . 2_655
C48 H35 2.9676 no . 2_765
C48 H61 3.4819 no . 1_554
C49 H5N 2.7115 no . 2_655
C49 H7N 2.7364 no . 2_655
C49 H22A 3.0595 no . 2_765
C49 H29B 3.2532 no . 2_655
C49 H31B 3.5564 no . 2_655
C49 H76 3.3754 no . 1_554
C49 H77 3.3076 no . 1_554
C50 H5N 2.8398 no . 2_655
C50 H7N 3.3241 no . 2_655
C50 H22A 3.1226 no . 2_765
C50 H24B 3.0289 no . 2_655
C50 H77 3.5463 no . 1_554
C51 H23A 3.5955 no . 2_655
C51 H24A 3.5841 no . 2_655
C51 H24B 3.2847 no . 2_655
C51 H30A 3.2733 no . 2_755
C52 H23A 3.5174 no . 1_655
C52 H23A 3.3161 no . 2_655
C52 H23B 3.1941 no . 1_655
C52 H24A 3.0496 no . 2_655
C52 H24B 3.4107 no . 2_655
C52 H30A 3.1815 no . 2_755
C52 H30B 3.5560 no . 2_755
C53 H5 3.3841 no . 2_755
C53 H8N 3.4766 no . 2_755
C53 H23A 3.3502 no . 1_655
C53 H23B 3.4067 no . 1_655
C53 H24A 2.8172 no . 2_655
C53 H24B 3.5934 no . 2_655
C53 H30A 3.1055 no . 2_755
C53 H30B 3.0240 no . 2_755
C53 H43 2.9855 no . 2_755
C53 H44 3.3105 no . 2_755
C54 H5 3.2506 no . 2_755
C54 H8N 2.7172 no . 2_755
C54 H24A 3.1262 no . 2_655
C54 H30A 3.1159 no . 2_755
C54 H30B 3.2362 no . 2_755
C54 H43 2.9972 no . 2_755
C55 H8N 2.9858 no . 2_755
C55 H24B 3.4806 no . 2_655
C55 H29A 3.2297 no . 2_755
C55 H30A 3.1481 no . 2_755
C55 H65 3.4418 no . 1_654
C56 H24B 3.3129 no . 2_655
C56 H30A 3.1904 no . 2_755
C57 H14B 3.4781 no . 2_666
C57 H15B 3.0220 no . 2_666
C57 H19A 3.2380 no . 2_766
C58 H2N 3.1039 no . 2_666
C58 H15A 3.2810 no . 2_666
C58 H15B 2.8342 no . 2_666
C58 H19A 3.2551 no . 2_766
C58 H19B 3.0526 no . 2_766
C58 H20B 3.5248 no . 2_766
C58 H73 3.5301 no . 2_666
C59 H2 3.1912 no . 2_666
C59 H2N 2.7548 no . 2_666
C59 H8 3.4821 no . 2_666
C59 H15B 3.5338 no . 2_666
C59 H19B 3.4276 no . 2_766
C59 H20B 3.0253 no . 2_766
C59 H41 3.2880 no . 2_766
C60 H2 3.0678 no . 2_666
C60 H2N 3.1616 no . 2_666
C60 H14B 3.4719 no . 2_666
C60 H20B 3.0720 no . 2_766
C60 H21A 3.5850 no . 2_766
C61 H14B 3.2301 no . 2_666
C61 H21A 3.3828 no . 2_766
C61 H21B 3.4988 no . 2_766
C61 H37 3.1326 no . 1_456
C61 H48 3.2916 no . 1_556
C62 H14B 3.2128 no . 2_666
C62 H21B 3.4238 no . 2_766
C62 H28A 3.4007 no . 2_656
C63 H28A 2.8425 no . 2_656
C63 H81A 3.2569 no . .
C64 H14B 3.3321 no . 2_666
C64 H15B 3.2970 no . 2_666
C64 H28A 2.9267 no . 2_656
C64 H28B 3.4553 no . 2_656
C64 H29A 3.4795 no . 2_656
C64 H81A 2.8989 no . .
C65 H28A 3.1819 no . 2_656
C65 H28B 3.0072 no . 2_656
C65 H29A 3.3198 no . 2_656
C65 H55 3.3226 no . 1_456
C65 H81A 2.6283 no . .
C65 H81B 3.5567 no . 2_556
C65 H81C 3.2467 no . .
C66 H28A 3.3423 no . 2_656
C66 H28B 2.7558 no . 2_656
C66 H79 3.4963 no . 2_656
C66 H81A 2.6795 no . .
C66 H81B 3.2847 no . .
C66 H81C 3.4505 no . .
C66 H81C 3.1904 no . 2_556
C67 H26B 3.2562 no . .
C67 H27B 3.1933 no . .
C67 H28A 3.2676 no . 2_656
C67 H28B 3.0038 no . 2_656
C67 H68 3.4436 no . 2_656
C67 H81A 2.9802 no . .
C68 H26B 3.4037 no . .
C68 H27A 3.3011 no . .
C68 H27B 3.4330 no . .
C68 H27B 3.4215 no . 2_656
C68 H28A 3.0056 no . 2_656
C68 H28B 3.4376 no . 2_656
C68 H67 3.4545 no . 2_656
C68 H81A 3.2243 no . .
C69 H15B 3.1577 no . 2_666
C70 H15B 2.8855 no . 2_666
C70 H16B 3.0580 no . 2_666
C70 H25B 3.0719 no . .
C70 H81A 3.4137 no . .
C71 H15B 3.5414 no . 2_666
C71 H16B 2.9498 no . 2_666
C71 H25A 3.4807 no . .
C71 H25B 2.9222 no . .
C71 H42 2.8980 no . 1_455
C72 H9 3.2707 no . .
C72 H19B 3.1367 no . 1_455
C72 H25B 3.5372 no . .
C72 H41 3.4879 no . 1_455
C72 H42 3.0405 no . 1_455
C73 H8 3.4293 no . .
C73 H9 3.1387 no . .
C73 H58 3.4573 no . 2_666
C73 H73 3.2943 no . 2_666
C74 H18B 3.1370 no . 2_766
C74 H19B 3.5257 no . 2_766
C74 H73 3.5808 no . 2_666
C75 H3N 3.4737 no . 2_766
C75 H19A 2.9934 no . 2_766
C76 H1N 3.3448 no . 2_766
C76 H3N 3.2881 no . 2_766
C76 H19A 2.9898 no . 2_766
C76 H21B 3.0825 no . 2_766
C76 H27B 3.2683 no . 2_656
C76 H28A 3.2567 no . 2_656
C76 H49 3.1290 no . 1_556
C77 H1N 2.7671 no . 2_766
C77 H3N 2.9261 no . 2_766
C77 H19A 3.5771 no . 2_766
C77 H21B 3.4712 no . 2_766
C77 H27B 3.1960 no . 2_656
C77 H49 3.1620 no . 1_556
C77 H67 3.5852 no . 2_656
C78 H1N 3.3887 no . 2_766
C78 H3N 2.6532 no . 2_766
C78 H14A 3.5047 no . 2_766
C78 H16A 2.9527 no . 2_766
C78 H66 3.3460 no . 2_656
C78 H67 3.1330 no . 2_656
C78 H81C 3.5337 no . 1_655
C79 H3N 2.7698 no . 2_766
C79 H16A 3.3249 no . 2_766
C79 H17A 3.3247 no . 2_766
C79 H18B 3.5988 no . 2_766
C79 H66 3.1233 no . 2_656
C79 H67 3.0236 no . 2_656
C80 H3N 3.1861 no . 2_766
C80 H18B 3.2454 no . 2_766
C80 H19A 3.5344 no . 2_766
C80 H67 3.3576 no . 2_656
C81 H26B 2.9039 no . .
C81 H65 3.5357 no . .
C81 H65 3.5757 no . 2_556
C81 H66 3.4977 no . .
C81 H66 3.0816 no . 2_556
C81 H70 3.2055 no . .
C81 H78 3.5959 no . 1_455
C81 H81B 3.4235 no . 2_556
C81 H81C 3.1153 no . 2_556
C82 H11 3.2922 no . 1_455
C82 H12 3.4796 no . 1_455
C82 H16B 3.3313 no . 2_666
C82 H25A 3.0324 no . .
C82 H26B 3.0942 no . .
C82 H55 3.5248 no . 2_655
C82 H66 3.2108 no . 2_556
C82 H70 3.1281 no . .
C82 H71 3.2666 no . .
B2 H15B 3.4293 no . 2_666
B2 H19A 3.5987 no . 2_766
H1N C76 3.3448 no . 2_766
H1N C77 2.7671 no . 2_766
H1N C78 3.3887 no . 2_766
H1N H76 3.4598 no . 2_766
H1N H77 2.4954 no . 2_766
H1N H78 3.5752 no . 2_766
H2 C59 3.1912 no . 2_666
H2 C60 3.0678 no . 2_666
H2 H36 3.4744 no . 2_765
H2 H47 3.3318 no . .
H2 H59 2.7637 no . 2_666
H2 H60 2.5402 no . 2_666
H2N C58 3.1039 no . 2_666
H2N C59 2.7548 no . 2_666
H2N C60 3.1616 no . 2_666
H2N H58 3.3857 no . 2_666
H2N H59 2.8403 no . 2_666
H2N H60 3.5050 no . 2_666
H3 C40 2.9329 no . 1_455
H3 C41 2.8969 no . 1_455
H3 H31A 2.7419 no . 2_655
H3 H40 2.5576 no . 1_455
H3 H41 2.4966 no . 1_455
H3 H59 3.4583 no . 2_666
H3N C75 3.4737 no . 2_766
H3N C76 3.2881 no . 2_766
H3N C77 2.9261 no . 2_766
H3N C78 2.6532 no . 2_766
H3N C79 2.7698 no . 2_766
H3N C80 3.1861 no . 2_766
H3N H77 3.4014 no . 2_766
H3N H78 3.0149 no . 2_766
H3N H79 3.1593 no . 2_766
H4N C41 3.4189 no . .
H4N C42 3.0258 no . .
H4N C43 3.3912 no . .
H4N H42 3.0570 no . .
H4N H72 3.2813 no . 1_655
H5 C32 3.5843 no . 2_655
H5 C53 3.3841 no . 2_755
H5 C54 3.2506 no . 2_755
H5 H32A 3.5610 no . 2_655
H5 H32B 2.7847 no . 2_655
H5 H43 3.2694 no . .
H5 H53 2.9359 no . 2_755
H5 H54 2.6944 no . 2_755
H5N C45 3.2070 no . 2_655
H5N C46 3.3101 no . 2_655
H5N C47 3.1863 no . 2_655
H5N C48 2.9145 no . 2_655
H5N C49 2.7115 no . 2_655
H5N C50 2.8398 no . 2_655
H5N H48 3.4089 no . 2_655
H5N H49 3.1016 no . 2_655
H5N H50 3.2698 no . 2_655
H6 C43 2.8433 no . .
H6 C44 3.1050 no . .
H6 H43 2.4940 no . .
H6 H44 2.9616 no . .
H6 H46 2.9897 no . .
H6N C41 2.8970 no . 1_455
H6N C42 2.6551 no . 1_455
H6N C43 3.3186 no . 1_455
H6N H41 3.0115 no . 1_455
H6N H42 2.6368 no . 1_455
H7N C48 3.5063 no . 2_655
H7N C49 2.7364 no . 2_655
H7N C50 3.3241 no . 2_655
H7N H49 2.2890 no . 2_655
H7N H50 3.3213 no . 2_655
H7N H76 3.3845 no . 2_656
H7N H77 3.4621 no . 2_656
H8 C59 3.4821 no . 2_666
H8 C73 3.4293 no . .
H8 H59 2.7823 no . 2_666
H8 H73 2.8288 no . .
H8N C53 3.4766 no . 2_755
H8N C54 2.7172 no . 2_755
H8N C55 2.9858 no . 2_755
H8N H54 2.5757 no . 2_755
H8N H55 3.0274 no . 2_755
H9 C72 3.2707 no . .
H9 C73 3.1387 no . .
H9 H41 3.0670 no . 1_455
H9 H59 3.5039 no . 2_666
H9 H72 3.4014 no . .
H9 H73 3.1781 no . .
H11 N9 2.6399 no . 1_655
H11 C82 3.2922 no . 1_655
H11 H54 2.7603 no . 2_755
H11 H66 3.3423 no . 2_656
H11 H79 2.7024 no . .
H12 N9 2.5096 no . 1_655
H12 C17 3.5666 no . 2_766
H12 C82 3.4796 no . 1_655
H12 H16B 3.2304 no . 2_766
H12 H17A 2.7307 no . 2_766
H12 H43 3.4169 no . .
H12 H71 3.4222 no . 1_655
H12 H79 3.4845 no . .
H13A C34 3.4964 no . 2_765
H13A C35 3.0154 no . 2_765
H13A C36 2.9277 no . 2_765
H13A C37 3.3157 no . 2_765
H13A H35 3.2912 no . 2_765
H13A H36 3.1641 no . 2_765
H13B C33 3.2235 no . 2_765
H13B C34 3.2730 no . 2_765
H13B C35 3.4499 no . 2_765
H13B C36 3.5623 no . 2_765
H13B C37 3.4827 no . 2_765
H13B C38 3.3216 no . 2_765
H13B H50 3.2354 no . 2_765
H13B H56 2.7590 no . 2_765
H14A C78 3.5047 no . 2_766
H14A H64 2.8849 no . 2_666
H14A H65 3.5930 no . 2_666
H14A H77 3.4264 no . 2_766
H14A H78 3.0316 no . 2_766
H14B C57 3.4781 no . 2_666
H14B C60 3.4719 no . 2_666
H14B C61 3.2301 no . 2_666
H14B C62 3.2128 no . 2_666
H14B C64 3.3321 no . 2_666
H14B H61 3.5964 no . 2_666
H14B H62 3.5571 no . 2_666
H14B H64 2.3945 no . 2_666
H15A C58 3.2810 no . 2_666
H15A H58 2.9439 no . 2_666
H15A H73 3.2867 no . .
H15B C57 3.0220 no . 2_666
H15B C58 2.8342 no . 2_666
H15B C59 3.5338 no . 2_666
H15B C64 3.2970 no . 2_666
H15B C69 3.1577 no . 2_666
H15B C70 2.8855 no . 2_666
H15B C71 3.5414 no . 2_666
H15B B2 3.4293 no . 2_666
H15B H58 2.7860 no . 2_666
H15B H64 2.6448 no . 2_666
H15B H70 2.7943 no . 2_666
H16A C78 2.9527 no . 2_766
H16A C79 3.3249 no . 2_766
H16A H78 2.5534 no . 2_766
H16A H79 3.2070 no . 2_766
H16A H81C 3.5592 no . 2_666
H16B N9 3.2775 no . 2_666
H16B C70 3.0580 no . 2_666
H16B C71 2.9498 no . 2_666
H16B C82 3.3313 no . 2_666
H16B H12 3.2304 no . 2_766
H16B H70 2.8452 no . 2_666
H16B H71 2.6390 no . 2_666
H17A O2 3.1811 no . 2_766
H17A C7 3.1186 no . 2_766
H17A C12 2.9045 no . 2_766
H17A C79 3.3247 no . 2_766
H17A H12 2.7307 no . 2_766
H17A H17B 3.3680 no . 2_766
H17A H18A 3.3587 no . 2_766
H17A H79 3.0172 no . 2_766
H17B C17 3.4700 no . 2_766
H17B C18 3.4396 no . 2_766
H17B H17A 3.3680 no . 2_766
H17B H17B 2.7789 no . 2_766
H17B H18A 2.6769 no . 2_766
H17B H18B 3.4528 no . 2_766
H18A C17 3.4160 no . 2_766
H18A H17A 3.3587 no . 2_766
H18A H17B 2.6769 no . 2_766
H18A H74 3.5465 no . 2_766
H18B C74 3.1370 no . 2_766
H18B C79 3.5988 no . 2_766
H18B C80 3.2454 no . 2_766
H18B H17B 3.4528 no . 2_766
H18B H73 3.5813 no . 2_766
H18B H74 2.2344 no . 2_766
H18B H80 3.2585 no . 2_766
H19A C57 3.2380 no . 2_766
H19A C58 3.2551 no . 2_766
H19A C75 2.9934 no . 2_766
H19A C76 2.9898 no . 2_766
H19A C77 3.5771 no . 2_766
H19A C80 3.5344 no . 2_766
H19A B2 3.5987 no . 2_766
H19A H58 3.3937 no . 2_766
H19A H74 2.9418 no . 2_766
H19A H76 3.1375 no . 2_766
H19B C58 3.0526 no . 2_766
H19B C59 3.4276 no . 2_766
H19B C72 3.1367 no . 1_655
H19B C74 3.5257 no . 2_766
H19B H58 2.8782 no . 2_766
H19B H59 3.5221 no . 2_766
H19B H72 2.3560 no . 1_655
H19B H74 2.7228 no . 2_766
H20A C34 3.5290 no . .
H20A C39 3.0836 no . .
H20A C40 3.0162 no . .
H20A C41 3.2233 no . .
H20A C42 3.4556 no . .
H20A C43 3.5035 no . .
H20A C44 3.3184 no . .
H20A C46 3.4577 no . .
H20A H34 3.0961 no . .
H20A H40 3.4007 no . .
H20A H46 2.6564 no . .
H20B C40 3.0545 no . .
H20B C41 2.9225 no . .
H20B C42 3.5202 no . .
H20B C58 3.5248 no . 2_766
H20B C59 3.0253 no . 2_766
H20B C60 3.0720 no . 2_766
H20B H40 3.1825 no . .
H20B H41 2.9799 no . .
H20B H59 3.2036 no . 2_766
H20B H60 3.2639 no . 2_766
H21A C34 3.0310 no . .
H21A C35 2.9595 no . .
H21A C48 3.5147 no . 2_765
H21A C60 3.5850 no . 2_766
H21A C61 3.3828 no . 2_766
H21A H34 2.7959 no . .
H21A H35 2.6910 no . .
H21A H48 3.3815 no . 2_765
H21A H61 3.3752 no . 2_766
H21B C61 3.4988 no . 2_766
H21B C62 3.4238 no . 2_766
H21B C76 3.0825 no . 2_766
H21B C77 3.4712 no . 2_766
H21B H49 3.2348 no . 2_765
H21B H76 2.6993 no . 2_766
H21B H77 3.4221 no . 2_766
H22A C34 3.0666 no . 2_765
H22A C35 3.4201 no . 2_765
H22A C48 3.5033 no . 2_765
H22A C49 3.0595 no . 2_765
H22A C50 3.1226 no . 2_765
H22A H34 2.8324 no . 2_765
H22A H35 3.5978 no . .
H22A H35 3.4436 no . 2_765
H22A H49 3.2592 no . 2_765
H22A H50 3.3704 no . 2_765
H22B C34 3.5950 no . 2_765
H22B C35 3.3056 no . 2_765
H22B C46 3.5178 no . .
H22B H34 3.0808 no . .
H22B H34 3.4987 no . 2_765
H22B H35 2.9875 no . 2_765
H22B H46 3.1225 no . .
H22B H47 3.3217 no . .
H23A C44 3.3560 no . 2_655
H23A C45 3.3510 no . 2_655
H23A C51 3.5955 no . 2_655
H23A C52 3.5174 no . 1_455
H23A C52 3.3161 no . 2_655
H23A C53 3.3502 no . 1_455
H23A H44 2.5058 no . 2_655
H23A H52 2.9660 no . 1_455
H23A H52 3.1409 no . 2_655
H23A H53 2.6368 no . 1_455
H23B C52 3.1941 no . 1_455
H23B C53 3.4067 no . 1_455
H23B H30B 3.4119 no . 2_655
H23B H52 2.6112 no . 1_455
H23B H53 3.0285 no . 1_455
H24A C42 3.2576 no . 1_455
H24A C43 2.9409 no . 1_455
H24A C44 3.4593 no . 1_455
H24A C51 3.5841 no . 2_655
H24A C52 3.0496 no . 2_655
H24A C53 2.8172 no . 2_655
H24A C54 3.1262 no . 2_655
H24A H42 3.4688 no . 1_455
H24A H43 2.9280 no . 1_455
H24A H52 3.2806 no . 1_455
H24A H52 3.3813 no . 2_655
H24A H53 3.0462 no . 2_655
H24A H54 3.4988 no . 2_655
H24B C45 3.5473 no . 2_655
H24B C50 3.0289 no . 2_655
H24B C51 3.2847 no . 2_655
H24B C52 3.4107 no . 2_655
H24B C53 3.5934 no . 2_655
H24B C55 3.4806 no . 2_655
H24B C56 3.3129 no . 2_655
H24B H50 2.7102 no . 2_655
H25A N9 2.7621 no . .
H25A C42 3.1991 no . 1_455
H25A C43 3.5552 no . 1_455
H25A C71 3.4807 no . .
H25A C82 3.0324 no . .
H25A H42 2.6609 no . 1_455
H25A H43 3.3193 no . 1_455
H25A H71 3.0420 no . .
H25B C70 3.0719 no . .
H25B C71 2.9222 no . .
H25B C72 3.5372 no . .
H25B H42 2.9820 no . 1_455
H25B H70 3.1636 no . .
H25B H71 2.9483 no . .
H26A H49 3.5154 no . 2_655
H26A H50 3.1023 no . 2_655
H26A H77 3.1785 no . 2_656
H26A H81B 3.4976 no . .
H26B C67 3.2562 no . .
H26B C68 3.4037 no . .
H26B C81 2.9039 no . .
H26B C82 3.0942 no . .
H26B H67 3.1879 no . .
H26B H68 3.4222 no . .
H26B H70 3.3517 no . .
H26B H81A 2.6650 no . .
H26B H81B 2.6027 no . .
H27A C68 3.3011 no . .
H27A H67 3.4351 no . .
H27A H67 3.5516 no . 2_656
H27A H68 2.6531 no . .
H27A H80 3.4378 no . .
H27B C67 3.1933 no . .
H27B C68 3.4330 no . .
H27B C68 3.4215 no . 2_656
H27B C76 3.2683 no . 2_656
H27B C77 3.1960 no . 2_656
H27B H67 2.5887 no . .
H27B H68 3.0351 no . .
H27B H68 3.3055 no . 2_656
H27B H76 3.3987 no . 2_656
H27B H77 3.2851 no . 2_656
H28A C62 3.4007 no . 2_656
H28A C63 2.8425 no . 2_656
H28A C64 2.9267 no . 2_656
H28A C65 3.1819 no . 2_656
H28A C66 3.3423 no . 2_656
H28A C67 3.2676 no . 2_656
H28A C68 3.0056 no . 2_656
H28A C76 3.2567 no . 2_656
H28A H49 3.3710 no . 2_655
H28A H62 2.4856 no . 2_656
H28A H64 3.3894 no . 2_656
H28A H68 3.4973 no . 2_656
H28A H76 2.7991 no . 2_656
H28B C64 3.4553 no . 2_656
H28B C65 3.0072 no . 2_656
H28B C66 2.7558 no . 2_656
H28B C67 3.0038 no . 2_656
H28B C68 3.4376 no . 2_656
H28B H65 3.4042 no . 2_656
H28B H66 3.0195 no . 2_656
H28B H67 3.4068 no . 2_656
H29A C55 3.2297 no . 2_755
H29A C64 3.4795 no . 2_656
H29A C65 3.3198 no . 2_656
H29A H38 3.5383 no . 2_755
H29A H55 3.0151 no . 2_755
H29A H62 3.0673 no . 2_656
H29A H64 3.5139 no . 2_656
H29A H65 3.2364 no . 2_656
H29B C48 2.9832 no . 2_655
H29B C49 3.2532 no . 2_655
H29B H48 2.5845 no . 2_655
H29B H49 3.0695 no . 2_655
H29B H62 3.0066 no . 2_656
H30A C51 3.2733 no . 2_755
H30A C52 3.1815 no . 2_755
H30A C53 3.1055 no . 2_755
H30A C54 3.1159 no . 2_755
H30A C55 3.1481 no . 2_755
H30A C56 3.1904 no . 2_755
H30A H38 2.6548 no . 2_755
H30A H53 3.5814 no . 2_755
H30B C32 3.2760 no . 2_655
H30B C52 3.5560 no . 2_755
H30B C53 3.0240 no . 2_755
H30B C54 3.2362 no . 2_755
H30B H23B 3.4119 no . 2_655
H30B H32A 2.5196 no . 2_655
H30B H32B 3.1456 no . 2_655
H30B H53 3.0622 no . 2_755
H30B H54 3.4371 no . 2_755
H31A O3 2.8204 no . 2_655
H31A C2 3.3719 no . 2_655
H31A C3 2.6439 no . 2_655
H31A C4 2.6211 no . 2_655
H31A C5 3.3011 no . 2_655
H31A H3 2.7419 no . 2_655
H31A H32A 3.2502 no . 2_655
H31B C47 2.9614 no . 2_655
H31B C48 2.7933 no . 2_655
H31B C49 3.5564 no . 2_655
H31B H47 2.9731 no . 2_655
H31B H48 2.7165 no . 2_655
H32A O3 3.4193 no . 2_655
H32A C30 3.3414 no . 2_655
H32A C31 3.4229 no . 2_655
H32A C32 3.2572 no . 2_655
H32A H5 3.5610 no . 2_655
H32A H30B 2.5196 no . 2_655
H32A H31A 3.2502 no . 2_655
H32A H32A 2.4391 no . 2_655
H32B O3 3.4715 no . 2_655
H32B C4 3.1192 no . 2_655
H32B C5 2.7871 no . 2_655
H32B C6 3.3133 no . 2_655
H32B C46 3.5838 no . 2_655
H32B C47 3.5513 no . 2_655
H32B H5 2.7847 no . 2_655
H32B H30B 3.1456 no . 2_655
H32B H44 3.2275 no . 2_655
H32B H53 3.1732 no . 1_455
H34 C21 3.4069 no . .
H34 C22 3.5602 no . .
H34 H20A 3.0961 no . .
H34 H21A 2.7959 no . .
H34 H22A 2.8324 no . 2_765
H34 H22B 3.0808 no . .
H34 H22B 3.4987 no . 2_765
H35 C47 2.7925 no . 2_765
H35 C48 2.9676 no . 2_765
H35 H13A 3.2912 no . 2_765
H35 H21A 2.6910 no . .
H35 H22A 3.5978 no . .
H35 H22A 3.4436 no . 2_765
H35 H22B 2.9875 no . 2_765
H35 H47 2.5927 no . 2_765
H35 H48 2.8912 no . 2_765
H36 C36 3.2780 no . 2_865
H36 C37 3.0350 no . 2_865
H36 H2 3.4744 no . 2_765
H36 H13A 3.1641 no . 2_765
H36 H36 2.9470 no . 2_865
H36 H37 2.4672 no . 2_865
H36 H47 3.3066 no . 2_765
H36 H48 3.5522 no . 2_765
H36 H60 3.2462 no . 1_654
H36 H61 3.2777 no . 2_766
H37 C36 3.2185 no . 2_865
H37 C61 3.1326 no . 1_654
H37 H36 2.4672 no . 2_865
H37 H48 3.4926 no . 1_655
H37 H60 3.4934 no . 1_654
H37 H61 2.3623 no . 1_654
H38 C30 3.5830 no . 2_755
H38 H29A 3.5383 no . 2_755
H38 H30A 2.6548 no . 2_755
H40 C3 3.4550 no . 1_655
H40 H3 2.5576 no . 1_655
H40 H20A 3.4007 no . .
H40 H20B 3.1825 no . .
H40 H60 3.0496 no . 2_766
H41 C3 3.1906 no . 1_655
H41 C59 3.2880 no . 2_766
H41 C72 3.4879 no . 1_655
H41 H3 2.4966 no . 1_655
H41 H6N 3.0115 no . 1_655
H41 H9 3.0670 no . 1_655
H41 H20B 2.9799 no . .
H41 H59 2.5904 no . 2_766
H41 H60 3.5918 no . 2_766
H41 H72 2.8322 no . 1_655
H42 N6 3.3231 no . 1_655
H42 N9 3.5359 no . 1_655
H42 C25 3.1338 no . 1_655
H42 C71 2.8980 no . 1_655
H42 C72 3.0405 no . 1_655
H42 H4N 3.0570 no . .
H42 H6N 2.6368 no . 1_655
H42 H24A 3.4688 no . 1_655
H42 H25A 2.6609 no . 1_655
H42 H25B 2.9820 no . 1_655
H42 H71 2.3720 no . 1_655
H42 H72 2.6610 no . 1_655
H43 N9 3.4429 no . 1_655
H43 C6 3.3258 no . .
H43 C53 2.9855 no . 2_755
H43 C54 2.9972 no . 2_755
H43 H5 3.2694 no . .
H43 H6 2.4940 no . .
H43 H12 3.4169 no . .
H43 H24A 2.9280 no . 1_655
H43 H25A 3.3193 no . 1_655
H43 H53 2.5549 no . 2_755
H43 H54 2.5686 no . 2_755
H44 C6 3.5269 no . .
H44 C23 3.4753 no . 2_655
H44 C53 3.3105 no . 2_755
H44 H6 2.9616 no . .
H44 H23A 2.5058 no . 2_655
H44 H32B 3.2275 no . 2_655
H44 H53 2.4382 no . 2_755
H46 O1 3.2455 no . .
H46 C1 3.4019 no . .
H46 C6 3.2802 no . .
H46 H6 2.9897 no . .
H46 H20A 2.6564 no . .
H46 H22B 3.1225 no . .
H47 O1 3.0434 no . .
H47 C1 2.9907 no . .
H47 C2 3.2191 no . .
H47 C6 3.5628 no . .
H47 C35 3.3704 no . 2_765
H47 H2 3.3318 no . .
H47 H22B 3.3217 no . .
H47 H31B 2.9731 no . 2_655
H47 H35 2.5927 no . 2_765
H47 H36 3.3066 no . 2_765
H48 C29 3.5557 no . 2_655
H48 C61 3.2916 no . 1_554
H48 H5N 3.4089 no . 2_655
H48 H21A 3.3815 no . 2_765
H48 H29B 2.5845 no . 2_655
H48 H31B 2.7165 no . 2_655
H48 H35 2.8912 no . 2_765
H48 H36 3.5522 no . 2_765
H48 H37 3.4926 no . 1_455
H48 H61 2.5859 no . 1_554
H48 H62 3.2528 no . 1_554
H49 N7 3.2292 no . 2_655
H49 C76 3.1290 no . 1_554
H49 C77 3.1620 no . 1_554
H49 H5N 3.1016 no . 2_655
H49 H7N 2.2890 no . 2_655
H49 H21B 3.2348 no . 2_765
H49 H22A 3.2592 no . 2_765
H49 H26A 3.5154 no . 2_655
H49 H28A 3.3710 no . 2_655
H49 H29B 3.0695 no . 2_655
H49 H62 3.3553 no . 1_554
H49 H76 2.4742 no . 1_554
H49 H77 2.5788 no . 1_554
H50 H5N 3.2698 no . 2_655
H50 H7N 3.3213 no . 2_655
H50 H13B 3.2354 no . 2_765
H50 H22A 3.3704 no . 2_765
H50 H24B 2.7102 no . 2_655
H50 H26A 3.1023 no . 2_655
H50 H77 3.0518 no . 1_554
H52 C23 3.1797 no . 1_655
H52 H23A 2.9660 no . 1_655
H52 H23A 3.1409 no . 2_655
H52 H23B 2.6112 no . 1_655
H52 H24A 3.2806 no . 1_655
H52 H24A 3.3813 no . 2_655
H52 H52 3.5306 no . 2_755
H53 C23 3.2767 no . 1_655
H53 C43 3.0230 no . 2_755
H53 C44 2.9744 no . 2_755
H53 H5 2.9359 no . 2_755
H53 H23A 2.6368 no . 1_655
H53 H23B 3.0285 no . 1_655
H53 H24A 3.0462 no . 2_655
H53 H30A 3.5814 no . 2_755
H53 H30B 3.0622 no . 2_755
H53 H32B 3.1732 no . 1_655
H53 H43 2.5549 no . 2_755
H53 H44 2.4382 no . 2_755
H54 N8 3.5038 no . 2_755
H54 N9 2.8928 no . 2_655
H54 C5 3.5695 no . 2_755
H54 C11 3.3377 no . 2_755
H54 C43 3.4714 no . 2_755
H54 H5 2.6944 no . 2_755
H54 H8N 2.5757 no . 2_755
H54 H11 2.7603 no . 2_755
H54 H24A 3.4988 no . 2_655
H54 H30B 3.4371 no . 2_755
H54 H43 2.5686 no . 2_755
H55 N9 3.5213 no . 2_655
H55 C65 3.3226 no . 1_654
H55 C82 3.5248 no . 2_655
H55 H8N 3.0274 no . 2_755
H55 H29A 3.0151 no . 2_755
H55 H65 2.5331 no . 1_654
H55 H81B 3.4688 no . 2_655
H56 H13B 2.7590 no . 2_765
H58 C15 3.2922 no . 2_666
H58 C19 3.5918 no . 2_766
H58 C73 3.4573 no . 2_666
H58 H2N 3.3857 no . 2_666
H58 H15A 2.9439 no . 2_666
H58 H15B 2.7860 no . 2_666
H58 H19A 3.3937 no . 2_766
H58 H19B 2.8782 no . 2_766
H58 H72 3.2239 no . 2_666
H58 H73 2.7213 no . 2_666
H59 C2 3.2768 no . 2_666
H59 C8 3.5847 no . 2_666
H59 C41 3.4135 no . 2_766
H59 H2 2.7637 no . 2_666
H59 H2N 2.8403 no . 2_666
H59 H3 3.4583 no . 2_666
H59 H8 2.7823 no . 2_666
H59 H9 3.5039 no . 2_666
H59 H19B 3.5221 no . 2_766
H59 H20B 3.2036 no . 2_766
H59 H41 2.5904 no . 2_766
H59 H72 3.1746 no . 2_666
H59 H73 3.3297 no . 2_666
H60 C2 3.4398 no . 2_666
H60 C36 3.5230 no . 2_766
H60 H2 2.5402 no . 2_666
H60 H2N 3.5050 no . 2_666
H60 H20B 3.2639 no . 2_766
H60 H36 3.2462 no . 1_456
H60 H37 3.4934 no . 1_456
H60 H40 3.0496 no . 2_766
H60 H41 3.5918 no . 2_766
H61 C36 3.5543 no . 2_766
H61 C37 3.1826 no . 1_456
H61 C48 3.4819 no . 1_556
H61 H14B 3.5964 no . 2_666
H61 H21A 3.3752 no . 2_766
H61 H36 3.2777 no . 2_766
H61 H37 2.3623 no . 1_456
H61 H48 2.5859 no . 1_556
H62 C28 3.2571 no . 2_656
H62 C29 3.2733 no . 2_656
H62 H14B 3.5571 no . 2_666
H62 H28A 2.4856 no . 2_656
H62 H29A 3.0673 no . 2_656
H62 H29B 3.0066 no . 2_656
H62 H48 3.2528 no . 1_556
H62 H49 3.3553 no . 1_556
H64 C14 3.0503 no . 2_666
H64 C15 3.4715 no . 2_666
H64 H14A 2.8849 no . 2_666
H64 H14B 2.3945 no . 2_666
H64 H15B 2.6448 no . 2_666
H64 H28A 3.3894 no . 2_656
H64 H29A 3.5139 no . 2_656
H64 H81A 3.4052 no . .
H65 C55 3.4418 no . 1_456
H65 C81 3.5357 no . .
H65 C81 3.5757 no . 2_556
H65 H14A 3.5930 no . 2_666
H65 H28B 3.4042 no . 2_656
H65 H29A 3.2364 no . 2_656
H65 H55 2.5331 no . 1_456
H65 H81A 3.0371 no . .
H65 H81B 2.9752 no . 2_556
H65 H81C 3.1830 no . .
H65 H81C 3.4889 no . 2_556
H66 C78 3.3460 no . 2_656
H66 C79 3.1233 no . 2_656
H66 C81 3.4977 no . .
H66 C81 3.0816 no . 2_556
H66 C82 3.2108 no . 2_556
H66 H11 3.3423 no . 2_656
H66 H28B 3.0195 no . 2_656
H66 H78 3.1267 no . 2_656
H66 H79 2.7307 no . 2_656
H66 H81A 3.1139 no . .
H66 H81B 3.2850 no . .
H66 H81B 3.1577 no . 2_556
H66 H81C 3.5293 no . .
H66 H81C 2.5081 no . 2_556
H67 C27 3.3536 no . .
H67 C68 3.4545 no . 2_656
H67 C77 3.5852 no . 2_656
H67 C78 3.1330 no . 2_656
H67 C79 3.0236 no . 2_656
H67 C80 3.3576 no . 2_656
H67 H26B 3.1879 no . .
H67 H27A 3.4351 no . .
H67 H27A 3.5516 no . 2_656
H67 H27B 2.5887 no . .
H67 H28B 3.4068 no . 2_656
H67 H67 3.5803 no . 2_656
H67 H68 2.7170 no . 2_656
H67 H78 3.4257 no . 2_656
H67 H79 3.2834 no . 2_656
H67 H81A 3.5391 no . .
H68 C27 3.2481 no . .
H68 C67 3.4436 no . 2_656
H68 H26B 3.4222 no . .
H68 H27A 2.6531 no . .
H68 H27B 3.0351 no . .
H68 H27B 3.3055 no . 2_656
H68 H28A 3.4973 no . 2_656
H68 H67 2.7170 no . 2_656
H68 H68 3.5547 no . 2_656
H70 N9 3.5366 no . .
H70 C15 3.5215 no . 2_666
H70 C16 3.5046 no . 2_666
H70 C81 3.2055 no . .
H70 C82 3.1281 no . .
H70 H15B 2.7943 no . 2_666
H70 H16B 2.8452 no . 2_666
H70 H25B 3.1636 no . .
H70 H26B 3.3517 no . .
H70 H81A 2.4795 no . .
H71 N9 2.8325 no . .
H71 C25 3.4712 no . .
H71 C42 3.3062 no . 1_455
H71 C82 3.2666 no . .
H71 H12 3.4222 no . 1_455
H71 H16B 2.6390 no . 2_666
H71 H25A 3.0420 no . .
H71 H25B 2.9483 no . .
H71 H42 2.3720 no . 1_455
H72 C19 3.2803 no . 1_455
H72 C41 3.3333 no . 1_455
H72 C42 3.2486 no . 1_455
H72 H4N 3.2813 no . 1_455
H72 H9 3.4014 no . .
H72 H19B 2.3560 no . 1_455
H72 H41 2.8322 no . 1_455
H72 H42 2.6610 no . 1_455
H72 H58 3.2239 no . 2_666
H72 H59 3.1746 no . 2_666
H73 C8 3.3097 no . .
H73 C9 3.4936 no . .
H73 C58 3.5301 no . 2_666
H73 C73 3.2943 no . 2_666
H73 C74 3.5808 no . 2_666
H73 H8 2.8288 no . .
H73 H9 3.1781 no . .
H73 H15A 3.2867 no . .
H73 H18B 3.5813 no . 2_766
H73 H58 2.7213 no . 2_666
H73 H59 3.3297 no . 2_666
H73 H73 3.2385 no . 2_666
H74 C18 2.9923 no . 2_766
H74 C19 3.0416 no . 2_766
H74 H18A 3.5465 no . 2_766
H74 H18B 2.2344 no . 2_766
H74 H19A 2.9418 no . 2_766
H74 H19B 2.7228 no . 2_766
H76 C49 3.3754 no . 1_556
H76 H1N 3.4598 no . 2_766
H76 H7N 3.3845 no . 2_656
H76 H19A 3.1375 no . 2_766
H76 H21B 2.6993 no . 2_766
H76 H27B 3.3987 no . 2_656
H76 H28A 2.7991 no . 2_656
H76 H49 2.4742 no . 1_556
H77 N1 3.4389 no . 2_766
H77 C49 3.3076 no . 1_556
H77 C50 3.5463 no . 1_556
H77 H1N 2.4954 no . 2_766
H77 H3N 3.4014 no . 2_766
H77 H7N 3.4621 no . 2_656
H77 H14A 3.4264 no . 2_766
H77 H21B 3.4221 no . 2_766
H77 H26A 3.1785 no . 2_656
H77 H27B 3.2851 no . 2_656
H77 H49 2.5788 no . 1_556
H77 H50 3.0518 no . 1_556
H78 C16 3.5102 no . 2_766
H78 C81 3.5959 no . 1_655
H78 H1N 3.5752 no . 2_766
H78 H3N 3.0149 no . 2_766
H78 H14A 3.0316 no . 2_766
H78 H16A 2.5534 no . 2_766
H78 H66 3.1267 no . 2_656
H78 H67 3.4257 no . 2_656
H78 H81B 3.3351 no . 2_656
H78 H81C 2.7263 no . 1_655
H79 C10 3.4951 no . .
H79 C11 2.8879 no . .
H79 C12 3.3420 no . .
H79 C66 3.4963 no . 2_656
H79 H3N 3.1593 no . 2_766
H79 H11 2.7024 no . .
H79 H12 3.4845 no . .
H79 H16A 3.2070 no . 2_766
H79 H17A 3.0172 no . 2_766
H79 H66 2.7307 no . 2_656
H79 H67 3.2834 no . 2_656
H79 H81C 3.5180 no . 1_655
H80 O4 3.4087 no . .
H80 C9 3.4588 no . .
H80 C10 3.2110 no . .
H80 C11 3.5656 no . .
H80 H18B 3.2585 no . 2_766
H80 H27A 3.4378 no . .
H81A C63 3.2569 no . .
H81A C64 2.8989 no . .
H81A C65 2.6283 no . .
H81A C66 2.6795 no . .
H81A C67 2.9802 no . .
H81A C68 3.2243 no . .
H81A C70 3.4137 no . .
H81A H26B 2.6650 no . .
H81A H64 3.4052 no . .
H81A H65 3.0371 no . .
H81A H66 3.1139 no . .
H81A H67 3.5391 no . .
H81A H70 2.4795 no . .
H81A H81C 3.4689 no . 2_556
H81B C26 3.4632 no . .
H81B C65 3.5567 no . 2_556
H81B C66 3.2847 no . .
H81B C81 3.4235 no . 2_556
H81B H26A 3.4976 no . .
H81B H26B 2.6027 no . .
H81B H55 3.4688 no . 2_655
H81B H65 2.9752 no . 2_556
H81B H66 3.2850 no . .
H81B H66 3.1577 no . 2_556
H81B H78 3.3351 no . 2_656
H81B H81B 3.4224 no . 2_556
H81B H81C 2.6714 no . 2_556
H81C C65 3.2467 no . .
H81C C66 3.4505 no . .
H81C C66 3.1904 no . 2_556
H81C C78 3.5337 no . 1_455
H81C C81 3.1153 no . 2_556
H81C H16A 3.5592 no . 2_666
H81C H65 3.1830 no . .
H81C H65 3.4889 no . 2_556
H81C H66 3.5293 no . .
H81C H66 2.5081 no . 2_556
H81C H78 2.7263 no . 1_455
H81C H79 3.5180 no . 1_455
H81C H81A 3.4689 no . 2_556
H81C H81B 2.6714 no . 2_556
H81C H81C 2.7717 no . 2_556

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1017487'
