# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kitamura
_database_code_depnum_ccdc_archive 'CCDC 1507304'
_audit_update_record             
;
2017-02-09 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C104 H196 Mn2 N18 O12'
_chemical_formula_moiety         'C104 H196 Mn2 N18 O12'
_chemical_formula_weight         2000.68
_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

#------------------------------------------------------------------------------
_cell_length_a                   8.8487(16)
_cell_length_b                   24.716(4)
_cell_length_c                   29.102(4)
_cell_angle_alpha                68.912(8)
_cell_angle_beta                 85.294(15)
_cell_angle_gamma                85.972(17)
_cell_volume                     5912.7(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20350
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.78
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184.00
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.947

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

_diffrn_ambient_temperature      223
_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 14.222
_diffrn_reflns_number            70264
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         2.996
_diffrn_reflns_theta_full        27.450
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_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             25894
_reflns_number_gt                18532
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2540
_refine_ls_wR_factor_gt          0.2249
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         25894
_refine_ls_number_parameters     1225
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1020P)²+5.4902P] 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          0.001
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.43
_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)
;
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)
;
Mn Mn 0.3368 0.7283
;
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 0.58698(6) 0.75334(2) 0.34031(2) 0.02278(15) Uani 1 2 d . . .
Mn2 Mn -0.13300(6) 0.75640(2) -0.36773(2) 0.02208(14) Uani 1 2 d . . .
O1 O 0.4052(3) 0.69235(11) 0.40418(9) 0.0273(6) Uani 1 2 d . . .
O2 O 0.8825(3) 0.60546(11) 0.51549(10) 0.0305(6) Uani 1 2 d . . .
O3 O 0.7077(3) 0.51866(11) 0.51028(10) 0.0334(6) Uani 1 2 d . . .
O4 O 0.8884(3) 0.47581(11) 0.45289(10) 0.0323(6) Uani 1 2 d . . .
O5 O 0.5062(3) 0.43402(12) 0.56305(10) 0.0350(6) Uani 1 2 d . . .
O6 O 0.4315(3) 0.47020(11) 0.64682(11) 0.0378(7) Uani 1 2 d . . .
O7 O 0.0408(3) 0.80182(11) -0.43546(9) 0.0274(6) Uani 1 2 d . . .
O8 O -0.0008(3) 0.92163(11) -0.47471(10) 0.0351(6) Uani 1 2 d . . .
O9 O -0.1442(3) 0.98486(12) -0.37002(12) 0.0429(7) Uani 1 2 d . . .
O10 O -0.4888(3) 0.89605(11) -0.53195(9) 0.0286(6) Uani 1 2 d . . .
O11 O -0.7314(3) 1.02862(11) -0.47038(10) 0.0310(6) Uani 1 2 d . . .
O12 O -0.7391(3) 0.96912(11) -0.53406(10) 0.0317(6) Uani 1 2 d . . .
N1 N 0.7051(4) 0.78831(13) 0.30157(12) 0.0286(7) Uani 1 2 d . . .
N2 N 0.5735(4) 0.65284(14) 0.29769(12) 0.0298(7) Uani 1 2 d . . .
N3 N 0.2864(4) 0.81411(14) 0.29053(12) 0.0323(7) Uani 1 2 d . . .
N4 N 0.5466(4) 0.83462(15) 0.40305(12) 0.0326(8) Uani 1 2 d . . .
N5 N 0.8001(4) 0.67490(14) 0.42176(12) 0.0306(7) Uani 1 2 d . . .
N6 N -0.2466(4) 0.72785(13) -0.32478(11) 0.0282(7) Uani 1 2 d . . .
N7 N -0.1247(4) 0.66539(14) -0.42092(13) 0.0330(8) Uani 1 2 d . . .
N8 N -0.3742(4) 0.82874(15) -0.44252(12) 0.0334(8) Uani 1 2 d . . .
N9 N -0.0739(4) 0.86244(13) -0.33692(12) 0.0302(7) Uani 1 2 d . . .
N10 N 0.1681(4) 0.69997(14) -0.31686(12) 0.0304(7) Uani 1 2 d . . .
N11 N 0.6080(3) 0.31230(13) 0.49356(11) 0.0249(7) Uani 1 2 d . . .
N12 N 0.5931(3) 0.36393(12) 0.39914(10) 0.0202(6) Uani 1 2 d . . .
N13 N 0.6712(3) 0.06768(13) 0.38566(11) 0.0268(7) Uani 1 2 d . . .
N14 N 0.5982(3) 0.15620(12) 0.30995(11) 0.0225(6) Uani 1 2 d . . .
N15 N -0.0354(3) 1.19218(13) -0.45946(11) 0.0236(6) Uani 1 2 d . . .
N16 N -0.0226(3) 1.12531(13) -0.36780(10) 0.0234(6) Uani 1 2 d . . .
N17 N -0.0469(3) 1.43479(13) -0.37959(11) 0.0272(7) Uani 1 2 d . . .
N18 N -0.1266(3) 1.35186(12) -0.29939(11) 0.0230(6) Uani 1 2 d . . .
C1 C 0.5760(4) 0.68976(15) 0.31398(13) 0.0225(7) Uani 1 2 d . . .
C2 C 0.3977(4) 0.79135(15) 0.30790(13) 0.0235(7) Uani 1 2 d . . .
C3 C 0.5591(4) 0.80468(15) 0.38021(14) 0.0240(8) Uani 1 2 d . . .
C4 C 0.7259(4) 0.70371(16) 0.39018(13) 0.0250(8) Uani 1 2 d . . .
C5 C -0.1267(4) 0.69800(16) -0.40066(14) 0.0250(8) Uani 1 2 d . . .
C6 C -0.2841(4) 0.80290(16) -0.41503(14) 0.0257(8) Uani 1 2 d . . .
C7 C -0.0945(4) 0.82433(15) -0.34959(13) 0.0239(8) Uani 1 2 d . . .
C8 C 0.0568(4) 0.72030(15) -0.33538(13) 0.0236(7) Uani 1 2 d . . .
C9 C 0.6030(7) 0.27015(19) 0.46866(15) 0.0487(12) Uani 1 2 d . . .
C10 C 0.5730(5) 0.29948(15) 0.41384(13) 0.0272(8) Uani 1 2 d . . .
C11 C 0.7400(5) 0.3463(2) 0.47229(16) 0.0555(15) Uani 1 2 d . . .
C12 C 0.7448(4) 0.37232(18) 0.41549(14) 0.0312(9) Uani 1 2 d . . .
C13 C 0.4702(6) 0.3494(2) 0.48169(15) 0.0486(13) Uani 1 2 d . . .
C14 C 0.4700(4) 0.38801(16) 0.42644(13) 0.0272(8) Uani 1 2 d . . .
C15 C 0.5916(4) 0.39551(15) 0.34394(12) 0.0229(7) Uani 1 2 d . . .
C16 C 0.4589(4) 0.38396(16) 0.31950(13) 0.0274(8) Uani 1 2 d . . .
C17 C 0.4690(5) 0.42005(16) 0.26373(13) 0.0279(8) Uani 1 2 d . . .
C18 C 0.4368(5) 0.48503(16) 0.25149(13) 0.0273(8) Uani 1 2 d . . .
C19 C 0.4507(4) 0.52071(15) 0.19635(13) 0.0248(8) Uani 1 2 d . . .
C20 C 0.4144(4) 0.58530(16) 0.18467(13) 0.0268(8) Uani 1 2 d . . .
C21 C 0.4375(4) 0.62307(15) 0.13024(13) 0.0247(8) Uani 1 2 d . . .
C22 C 0.3982(4) 0.68713(15) 0.12066(13) 0.0263(8) Uani 1 2 d . . .
C23 C 0.4225(4) 0.72678(15) 0.06712(13) 0.0256(8) Uani 1 2 d . . .
C24 C 0.3841(4) 0.79093(15) 0.05857(13) 0.0263(8) Uani 1 2 d . . .
C25 C 0.4092(4) 0.83123(16) 0.00529(13) 0.0267(8) Uani 1 2 d . . .
C26 C 0.3750(5) 0.89549(15) -0.00231(13) 0.0280(8) Uani 1 2 d . . .
C27 C 0.3979(4) 0.93620(15) -0.05564(14) 0.0279(8) Uani 1 2 d . . .
C28 C 0.3690(5) 1.00001(15) -0.06271(14) 0.0282(8) Uani 1 2 d . . .
C29 C 0.3883(4) 1.04072(15) -0.11626(13) 0.0276(8) Uani 1 2 d . . .
C30 C 0.3646(5) 1.10474(15) -0.12292(13) 0.0279(8) Uani 1 2 d . . .
C31 C 0.3788(5) 1.14603(16) -0.17660(14) 0.0307(9) Uani 1 2 d . . .
C32 C 0.3596(5) 1.20987(17) -0.18183(15) 0.0377(10) Uani 1 2 d . . .
C33 C 0.5067(4) 0.06926(17) 0.37917(14) 0.0312(9) Uani 1 2 d . . .
C34 C 0.4660(4) 0.11700(16) 0.33055(15) 0.0299(9) Uani 1 2 d . . .
C35 C 0.7556(4) 0.06485(16) 0.34047(14) 0.0277(8) Uani 1 2 d . . .
C36 C 0.7292(4) 0.12195(17) 0.29594(14) 0.0291(8) Uani 1 2 d . . .
C37 C 0.7060(5) 0.12187(17) 0.39233(14) 0.0311(9) Uani 1 2 d . . .
C38 C 0.6455(5) 0.17580(16) 0.35026(14) 0.0311(9) Uani 1 2 d . . .
C39 C 0.5446(4) 0.20759(16) 0.26605(13) 0.0275(8) Uani 1 2 d . . .
C40 C 0.6639(4) 0.25058(16) 0.23692(13) 0.0269(8) Uani 1 2 d . . .
C41 C 0.5833(4) 0.30179(16) 0.19823(14) 0.0286(8) Uani 1 2 d . . .
C42 C 0.6856(4) 0.35182(16) 0.16932(13) 0.0279(8) Uani 1 2 d . . .
C43 C 0.5996(4) 0.40225(15) 0.13236(14) 0.0271(8) Uani 1 2 d . . .
C44 C 0.6937(4) 0.45534(15) 0.10451(13) 0.0263(8) Uani 1 2 d . . .
C45 C 0.6029(4) 0.50507(16) 0.06767(13) 0.0273(8) Uani 1 2 d . . .
C46 C 0.6907(4) 0.55972(15) 0.04033(14) 0.0268(8) Uani 1 2 d . . .
C47 C 0.5977(4) 0.60815(16) 0.00394(14) 0.0278(8) Uani 1 2 d . . .
C48 C 0.6823(4) 0.66343(15) -0.02290(14) 0.0274(8) Uani 1 2 d . . .
C49 C 0.5886(4) 0.71159(16) -0.05957(14) 0.0279(8) Uani 1 2 d . . .
C50 C 0.6733(4) 0.76756(16) -0.08606(14) 0.0291(8) Uani 1 2 d . . .
C51 C 0.5805(4) 0.81590(16) -0.12284(14) 0.0283(8) Uani 1 2 d . . .
C52 C 0.6652(5) 0.87134(16) -0.14843(14) 0.0310(9) Uani 1 2 d . . .
C53 C 0.5743(4) 0.92112(16) -0.18479(14) 0.0305(9) Uani 1 2 d . . .
C54 C 0.6601(5) 0.97707(17) -0.20720(16) 0.0359(10) Uani 1 2 d . . .
C55 C 0.5716(5) 1.02888(17) -0.24260(16) 0.0374(10) Uani 1 2 d . . .
C56 C 0.5425(5) 1.02103(19) -0.29033(16) 0.0422(11) Uani 1 2 d . . .
C57 C -0.1674(4) 1.15451(15) -0.44299(13) 0.0263(8) Uani 1 2 d . . .
C58 C -0.1767(4) 1.12424(16) -0.38670(14) 0.0266(8) Uani 1 2 d . . .
C59 C -0.0373(5) 1.22682(17) -0.42718(15) 0.0327(9) Uani 1 2 d . . .
C60 C 0.0024(4) 1.18758(16) -0.37426(14) 0.0288(8) Uani 1 2 d . . .
C61 C 0.1053(4) 1.15463(17) -0.45155(14) 0.0290(8) Uani 1 2 d . . .
C62 C 0.0966(4) 1.10625(17) -0.39993(13) 0.0278(8) Uani 1 2 d . . .
C63 C -0.0273(4) 1.08431(17) -0.31430(13) 0.0284(8) Uani 1 2 d . . .
C64 C 0.1086(5) 1.08472(17) -0.28586(14) 0.0327(9) Uani 1 2 d . . .
C65 C 0.0886(5) 1.04071(16) -0.23296(14) 0.0310(9) Uani 1 2 d . . .
C66 C 0.1173(4) 0.97626(16) -0.22661(13) 0.0286(8) Uani 1 2 d . . .
C67 C 0.0961(4) 0.93578(16) -0.17262(13) 0.0274(8) Uani 1 2 d . . .
C68 C 0.1295(4) 0.87167(16) -0.16455(13) 0.0264(8) Uani 1 2 d . . .
C69 C 0.1056(4) 0.83181(16) -0.11069(14) 0.0274(8) Uani 1 2 d . . .
C70 C 0.1398(5) 0.76726(16) -0.10143(14) 0.0294(8) Uani 1 2 d . . .
C71 C 0.1152(4) 0.72849(15) -0.04741(14) 0.0274(8) Uani 1 2 d . . .
C72 C 0.1469(4) 0.66382(16) -0.03833(13) 0.0280(8) Uani 1 2 d . . .
C73 C 0.1230(4) 0.62505(16) 0.01641(14) 0.0290(8) Uani 1 2 d . . .
C74 C 0.1517(4) 0.56018(16) 0.02568(14) 0.0293(8) Uani 1 2 d . . .
C75 C 0.1280(5) 0.52174(16) 0.07974(14) 0.0289(8) Uani 1 2 d . . .
C76 C 0.1532(4) 0.45681(16) 0.08879(14) 0.0280(8) Uani 1 2 d . . .
C77 C 0.1292(4) 0.41786(17) 0.14287(14) 0.0291(8) Uani 1 2 d . . .
C78 C 0.1481(5) 0.35318(16) 0.15108(14) 0.0292(8) Uani 1 2 d . . .
C79 C 0.1242(5) 0.31392(18) 0.20486(14) 0.0333(9) Uani 1 2 d . . .
C80 C 0.1405(5) 0.24982(18) 0.21167(15) 0.0409(10) Uani 1 2 d . . .
C81 C -0.1095(4) 1.38747(16) -0.39108(13) 0.0268(8) Uani 1 2 d . . .
C82 C -0.1418(5) 1.33464(17) -0.34389(13) 0.0316(9) Uani 1 2 d . . .
C83 C -0.1654(5) 1.45652(16) -0.35133(15) 0.0327(9) Uani 1 2 d . . .
C84 C -0.2259(5) 1.40665(16) -0.30555(15) 0.0319(9) Uani 1 2 d . . .
C85 C 0.0838(4) 1.41185(16) -0.34896(14) 0.0302(8) Uani 1 2 d . . .
C86 C 0.0371(4) 1.36470(17) -0.29876(14) 0.0298(8) Uani 1 2 d . . .
C87 C -0.1820(4) 1.30553(16) -0.25198(13) 0.0267(8) Uani 1 2 d . . .
C88 C -0.0839(4) 1.24953(15) -0.23407(14) 0.0269(8) Uani 1 2 d . . .
C89 C -0.1696(4) 1.20428(15) -0.19120(13) 0.0261(8) Uani 1 2 d . . .
C90 C -0.0738(4) 1.14917(15) -0.16688(14) 0.0289(8) Uani 1 2 d . . .
C91 C -0.1680(5) 1.09950(16) -0.13266(14) 0.0309(9) Uani 1 2 d . . .
C92 C -0.0733(4) 1.04697(16) -0.10170(14) 0.0293(8) Uani 1 2 d . . .
C93 C -0.1655(4) 0.99456(16) -0.07205(14) 0.0296(8) Uani 1 2 d . . .
C94 C -0.0704(4) 0.94377(16) -0.03850(14) 0.0278(8) Uani 1 2 d . . .
C95 C -0.1587(4) 0.88965(16) -0.01070(14) 0.0289(8) Uani 1 2 d . . .
C96 C -0.0653(4) 0.84026(15) 0.02402(14) 0.0276(8) Uani 1 2 d . . .
C97 C -0.1512(4) 0.78516(15) 0.05100(14) 0.0273(8) Uani 1 2 d . . .
C98 C -0.0560(4) 0.73678(16) 0.08736(14) 0.0282(8) Uani 1 2 d . . .
C99 C -0.1400(5) 0.68155(16) 0.11546(14) 0.0300(8) Uani 1 2 d . . .
C100 C -0.0409(4) 0.63449(15) 0.15063(14) 0.0285(8) Uani 1 2 d . . .
C101 C -0.1229(5) 0.57895(16) 0.18136(15) 0.0323(9) Uani 1 2 d . . .
C102 C -0.0182(5) 0.53227(16) 0.21398(14) 0.0307(9) Uani 1 2 d . . .
C103 C -0.0960(5) 0.47808(17) 0.24807(17) 0.0388(10) Uani 1 2 d . . .
C104 C 0.0133(5) 0.43331(18) 0.28100(17) 0.0428(11) Uani 1 2 d . . .
H9A H 0.52217 0.24275 0.48527 0.0585 Uiso 1 2 calc R . .
H9B H 0.70094 0.2475 0.47179 0.0585 Uiso 1 2 calc R . .
H10A H 0.00059 0.65052 0.1734 0.0342 Uiso 1 2 calc R . .
H10B H 0.04589 0.62413 0.13122 0.0342 Uiso 1 2 calc R . .
H10C H -0.20634 0.58865 0.20229 0.0388 Uiso 1 2 calc R . .
H10D H -0.16847 0.56361 0.15883 0.0388 Uiso 1 2 calc R . .
H10E H 0.03369 0.54898 0.23435 0.0368 Uiso 1 2 calc R . .
H10F H 0.06067 0.52081 0.19266 0.0368 Uiso 1 2 calc R . .
H10G H -0.14511 0.46031 0.22789 0.0465 Uiso 1 2 calc R . .
H10H H -0.17656 0.48929 0.26905 0.0465 Uiso 1 2 calc R . .
H10I H 0.06053 0.45034 0.30164 0.0513 Uiso 1 2 calc R . .
H10J H 0.09206 0.42137 0.26046 0.0513 Uiso 1 2 calc R . .
H10K H -0.04243 0.39941 0.30211 0.0513 Uiso 1 2 calc R . .
H10L H 0.64492 0.28325 0.39374 0.0326 Uiso 1 2 calc R . .
H10M H 0.46845 0.29248 0.40819 0.0326 Uiso 1 2 calc R . .
H11A H 0.83282 0.32139 0.48262 0.0667 Uiso 1 2 calc R . .
H11B H 0.74001 0.37822 0.48531 0.0667 Uiso 1 2 calc R . .
H12A H 0.76481 0.41418 0.40388 0.0374 Uiso 1 2 calc R . .
H12B H 0.82699 0.35262 0.40136 0.0374 Uiso 1 2 calc R . .
H13A H 0.46045 0.3745 0.5018 0.0583 Uiso 1 2 calc R . .
H13B H 0.38109 0.32476 0.49052 0.0583 Uiso 1 2 calc R . .
H14A H 0.37013 0.38757 0.41358 0.0326 Uiso 1 2 calc R . .
H14B H 0.48985 0.42856 0.42201 0.0326 Uiso 1 2 calc R . .
H15A H 0.68668 0.38463 0.32834 0.0274 Uiso 1 2 calc R . .
H15B H 0.59168 0.43773 0.33717 0.0274 Uiso 1 2 calc R . .
H16A H 0.36254 0.39429 0.33482 0.0329 Uiso 1 2 calc R . .
H16B H 0.45973 0.34215 0.3245 0.0329 Uiso 1 2 calc R . .
H17A H 0.572 0.41389 0.24988 0.0335 Uiso 1 2 calc R . .
H17B H 0.39574 0.40558 0.24739 0.0335 Uiso 1 2 calc R . .
H18A H 0.50849 0.49935 0.26847 0.0327 Uiso 1 2 calc R . .
H18B H 0.3329 0.49129 0.26459 0.0327 Uiso 1 2 calc R . .
H19A H 0.55539 0.51537 0.18336 0.0297 Uiso 1 2 calc R . .
H19B H 0.38084 0.50587 0.17919 0.0297 Uiso 1 2 calc R . .
H20A H 0.47905 0.59921 0.20396 0.0321 Uiso 1 2 calc R . .
H20B H 0.30741 0.59056 0.19577 0.0321 Uiso 1 2 calc R . .
H21A H 0.54471 0.61858 0.11898 0.0296 Uiso 1 2 calc R . .
H21B H 0.37321 0.60944 0.11066 0.0296 Uiso 1 2 calc R . .
H22A H 0.29053 0.69134 0.13157 0.0316 Uiso 1 2 calc R . .
H22B H 0.4608 0.70015 0.14109 0.0316 Uiso 1 2 calc R . .
H23A H 0.35884 0.71427 0.04664 0.0307 Uiso 1 2 calc R . .
H23B H 0.52991 0.72244 0.05599 0.0307 Uiso 1 2 calc R . .
H24A H 0.27641 0.7952 0.06948 0.0316 Uiso 1 2 calc R . .
H24B H 0.44692 0.8032 0.0794 0.0316 Uiso 1 2 calc R . .
H25A H 0.34375 0.81992 -0.01546 0.0320 Uiso 1 2 calc R . .
H25B H 0.51607 0.82617 -0.00603 0.0320 Uiso 1 2 calc R . .
H26A H 0.26858 0.90038 0.00947 0.0336 Uiso 1 2 calc R . .
H26B H 0.44137 0.90683 0.01818 0.0336 Uiso 1 2 calc R . .
H27A H 0.50337 0.93037 -0.06781 0.0334 Uiso 1 2 calc R . .
H27B H 0.32895 0.92577 -0.07597 0.0334 Uiso 1 2 calc R . .
H28A H 0.43977 1.01067 -0.04303 0.0339 Uiso 1 2 calc R . .
H28B H 0.26445 1.00565 -0.04978 0.0339 Uiso 1 2 calc R . .
H29A H 0.31492 1.03103 -0.13574 0.0331 Uiso 1 2 calc R . .
H29B H 0.49166 1.03411 -0.12959 0.0331 Uiso 1 2 calc R . .
H30A H 0.44009 1.1146 -0.1042 0.0335 Uiso 1 2 calc R . .
H30B H 0.26252 1.11099 -0.10856 0.0335 Uiso 1 2 calc R . .
H31A H 0.47975 1.13917 -0.19142 0.0369 Uiso 1 2 calc R . .
H31B H 0.30097 1.13732 -0.19521 0.0369 Uiso 1 2 calc R . .
H32A H 0.43829 1.2191 -0.16432 0.0452 Uiso 1 2 calc R . .
H32B H 0.25927 1.2171 -0.16768 0.0452 Uiso 1 2 calc R . .
H32C H 0.36892 1.23435 -0.21683 0.0452 Uiso 1 2 calc R . .
H33A H 0.44877 0.07665 0.40706 0.0374 Uiso 1 2 calc R . .
H33B H 0.47849 0.03121 0.37915 0.0374 Uiso 1 2 calc R . .
H34A H 0.44231 0.0993 0.30655 0.0359 Uiso 1 2 calc R . .
H34B H 0.37515 0.14 0.3363 0.0359 Uiso 1 2 calc R . .
H35A H 0.7217 0.03173 0.33301 0.0332 Uiso 1 2 calc R . .
H35B H 0.86536 0.05836 0.34601 0.0332 Uiso 1 2 calc R . .
H36A H 0.82163 0.1448 0.28748 0.0349 Uiso 1 2 calc R . .
H36B H 0.70628 0.11294 0.26681 0.0349 Uiso 1 2 calc R . .
H37A H 0.81729 0.12365 0.39286 0.0374 Uiso 1 2 calc R . .
H37B H 0.65939 0.122 0.4244 0.0374 Uiso 1 2 calc R . .
H38A H 0.55748 0.19444 0.36297 0.0374 Uiso 1 2 calc R . .
H38B H 0.72555 0.20439 0.33694 0.0374 Uiso 1 2 calc R . .
H39A H 0.46173 0.22905 0.27812 0.0329 Uiso 1 2 calc R . .
H39B H 0.501 0.19234 0.24312 0.0329 Uiso 1 2 calc R . .
H40A H 0.74142 0.23163 0.22049 0.0323 Uiso 1 2 calc R . .
H40B H 0.71518 0.26445 0.25934 0.0323 Uiso 1 2 calc R . .
H41A H 0.54015 0.28744 0.17464 0.0344 Uiso 1 2 calc R . .
H41B H 0.49783 0.31682 0.21504 0.0344 Uiso 1 2 calc R . .
H42A H 0.73078 0.36588 0.19275 0.0335 Uiso 1 2 calc R . .
H42B H 0.76943 0.33739 0.15149 0.0335 Uiso 1 2 calc R . .
H43A H 0.51148 0.41448 0.15014 0.0325 Uiso 1 2 calc R . .
H43B H 0.55969 0.38832 0.10799 0.0325 Uiso 1 2 calc R . .
H44A H 0.78175 0.44344 0.08649 0.0315 Uiso 1 2 calc R . .
H44B H 0.73338 0.46965 0.12868 0.0315 Uiso 1 2 calc R . .
H45A H 0.56613 0.49081 0.04303 0.0328 Uiso 1 2 calc R . .
H45B H 0.51267 0.51562 0.08567 0.0328 Uiso 1 2 calc R . .
H46A H 0.7269 0.57434 0.06482 0.0322 Uiso 1 2 calc R . .
H46B H 0.78096 0.54939 0.02224 0.0322 Uiso 1 2 calc R . .
H47A H 0.56323 0.59364 -0.02086 0.0333 Uiso 1 2 calc R . .
H47B H 0.50624 0.61774 0.02198 0.0333 Uiso 1 2 calc R . .
H48A H 0.77416 0.65386 -0.04081 0.0329 Uiso 1 2 calc R . .
H48B H 0.71614 0.67817 0.00185 0.0329 Uiso 1 2 calc R . .
H49A H 0.49601 0.7208 -0.04175 0.0335 Uiso 1 2 calc R . .
H49B H 0.55596 0.69705 -0.08459 0.0335 Uiso 1 2 calc R . .
H50A H 0.70583 0.78205 -0.061 0.0349 Uiso 1 2 calc R . .
H50B H 0.76596 0.75827 -0.10379 0.0349 Uiso 1 2 calc R . .
H51A H 0.54905 0.80165 -0.14818 0.0340 Uiso 1 2 calc R . .
H51B H 0.48735 0.82499 -0.10524 0.0340 Uiso 1 2 calc R . .
H52A H 0.75736 0.86215 -0.16641 0.0372 Uiso 1 2 calc R . .
H52B H 0.69874 0.88485 -0.12291 0.0372 Uiso 1 2 calc R . .
H53A H 0.54654 0.90883 -0.21172 0.0366 Uiso 1 2 calc R . .
H53B H 0.47897 0.92901 -0.1675 0.0366 Uiso 1 2 calc R . .
H54A H 0.75374 0.96911 -0.22521 0.0431 Uiso 1 2 calc R . .
H54B H 0.69118 0.98818 -0.18001 0.0431 Uiso 1 2 calc R . .
H55A H 0.47313 1.03474 -0.2259 0.0448 Uiso 1 2 calc R . .
H55B H 0.62941 1.06429 -0.25033 0.0448 Uiso 1 2 calc R . .
H56A H 0.48335 0.98654 -0.28305 0.0506 Uiso 1 2 calc R . .
H56B H 0.63962 1.01617 -0.30751 0.0506 Uiso 1 2 calc R . .
H56C H 0.48585 1.05528 -0.31133 0.0506 Uiso 1 2 calc R . .
H57A H -0.15772 1.12494 -0.4588 0.0315 Uiso 1 2 calc R . .
H57B H -0.26187 1.17828 -0.45335 0.0315 Uiso 1 2 calc R . .
H58A H -0.25443 1.14455 -0.37154 0.0319 Uiso 1 2 calc R . .
H58B H -0.20605 1.08363 -0.37779 0.0319 Uiso 1 2 calc R . .
H59A H -0.13914 1.24579 -0.42609 0.0393 Uiso 1 2 calc R . .
H59B H 0.03724 1.25756 -0.44086 0.0393 Uiso 1 2 calc R . .
H60A H 0.1095 1.19188 -0.36922 0.0345 Uiso 1 2 calc R . .
H60B H -0.0631 1.19899 -0.3497 0.0345 Uiso 1 2 calc R . .
H61A H 0.19353 1.17845 -0.45455 0.0348 Uiso 1 2 calc R . .
H61B H 0.11999 1.13687 -0.47723 0.0348 Uiso 1 2 calc R . .
H62A H 0.06884 1.06944 -0.40264 0.0334 Uiso 1 2 calc R . .
H62B H 0.19633 1.09985 -0.38525 0.0334 Uiso 1 2 calc R . .
H63A H -0.11975 1.09435 -0.29695 0.0340 Uiso 1 2 calc R . .
H63B H -0.03664 1.04433 -0.31357 0.0340 Uiso 1 2 calc R . .
H64A H 0.11795 1.12404 -0.28504 0.0392 Uiso 1 2 calc R . .
H64B H 0.20254 1.07446 -0.30244 0.0392 Uiso 1 2 calc R . .
H65A H -0.01632 1.04586 -0.22002 0.0372 Uiso 1 2 calc R . .
H65B H 0.15822 1.05018 -0.21227 0.0372 Uiso 1 2 calc R . .
H66A H 0.04668 0.96592 -0.24652 0.0344 Uiso 1 2 calc R . .
H66B H 0.22212 0.97043 -0.2393 0.0344 Uiso 1 2 calc R . .
H67A H 0.16359 0.94746 -0.15265 0.0329 Uiso 1 2 calc R . .
H67B H -0.00987 0.94083 -0.16048 0.0329 Uiso 1 2 calc R . .
H68A H 0.23598 0.86641 -0.17615 0.0317 Uiso 1 2 calc R . .
H68B H 0.06302 0.86001 -0.18481 0.0317 Uiso 1 2 calc R . .
H69A H -0.00104 0.83705 -0.0993 0.0329 Uiso 1 2 calc R . .
H69B H 0.17129 0.84395 -0.0905 0.0329 Uiso 1 2 calc R . .
H70A H 0.07401 0.75489 -0.12143 0.0352 Uiso 1 2 calc R . .
H70B H 0.24653 0.76182 -0.11268 0.0352 Uiso 1 2 calc R . .
H71A H 0.00895 0.73442 -0.03599 0.0329 Uiso 1 2 calc R . .
H71B H 0.1823 0.74041 -0.02747 0.0329 Uiso 1 2 calc R . .
H72A H 0.25287 0.65787 -0.04995 0.0336 Uiso 1 2 calc R . .
H72B H 0.07912 0.65175 -0.058 0.0336 Uiso 1 2 calc R . .
H73A H 0.19202 0.63671 0.03596 0.0348 Uiso 1 2 calc R . .
H73B H 0.01751 0.63161 0.02816 0.0348 Uiso 1 2 calc R . .
H74A H 0.08271 0.54856 0.00608 0.0351 Uiso 1 2 calc R . .
H74B H 0.25715 0.55364 0.01394 0.0351 Uiso 1 2 calc R . .
H75A H 0.02326 0.52895 0.0917 0.0346 Uiso 1 2 calc R . .
H75B H 0.19867 0.53274 0.09923 0.0346 Uiso 1 2 calc R . .
H76A H 0.08275 0.44592 0.06914 0.0336 Uiso 1 2 calc R . .
H76B H 0.25798 0.44966 0.07686 0.0336 Uiso 1 2 calc R . .
H77A H 0.02588 0.42611 0.15527 0.0349 Uiso 1 2 calc R . .
H77B H 0.20273 0.42746 0.16235 0.0349 Uiso 1 2 calc R . .
H78A H 0.07473 0.34368 0.13148 0.0351 Uiso 1 2 calc R . .
H78B H 0.25144 0.345 0.13867 0.0351 Uiso 1 2 calc R . .
H79A H 0.19906 0.32255 0.22447 0.0399 Uiso 1 2 calc R . .
H79B H 0.02152 0.3224 0.2176 0.0399 Uiso 1 2 calc R . .
H80A H 0.24276 0.24096 0.19987 0.0490 Uiso 1 2 calc R . .
H80B H 0.06532 0.24087 0.19281 0.0490 Uiso 1 2 calc R . .
H80C H 0.12384 0.22635 0.24673 0.0490 Uiso 1 2 calc R . .
H81A H -0.03629 1.3756 -0.41366 0.0322 Uiso 1 2 calc R . .
H81B H -0.20473 1.40174 -0.40808 0.0322 Uiso 1 2 calc R . .
H82A H -0.24559 1.3218 -0.34339 0.0379 Uiso 1 2 calc R . .
H82B H -0.06878 1.3021 -0.34303 0.0379 Uiso 1 2 calc R . .
H83A H -0.25001 1.4754 -0.3726 0.0392 Uiso 1 2 calc R . .
H83B H -0.12324 1.48597 -0.34081 0.0392 Uiso 1 2 calc R . .
H84A H -0.22436 1.41717 -0.27583 0.0382 Uiso 1 2 calc R . .
H84B H -0.33207 1.39973 -0.30958 0.0382 Uiso 1 2 calc R . .
H85A H 0.12911 1.44405 -0.34298 0.0363 Uiso 1 2 calc R . .
H85B H 0.16185 1.395 -0.36692 0.0363 Uiso 1 2 calc R . .
H86A H 0.10221 1.329 -0.29357 0.0357 Uiso 1 2 calc R . .
H86B H 0.04967 1.37873 -0.2715 0.0357 Uiso 1 2 calc R . .
H87A H -0.28479 1.29548 -0.2564 0.0320 Uiso 1 2 calc R . .
H87B H -0.1918 1.32235 -0.22566 0.0320 Uiso 1 2 calc R . .
H88A H 0.01279 1.25715 -0.22307 0.0323 Uiso 1 2 calc R . .
H88B H -0.05991 1.23475 -0.26137 0.0323 Uiso 1 2 calc R . .
H89A H -0.2047 1.22154 -0.16611 0.0314 Uiso 1 2 calc R . .
H89B H -0.2604 1.19406 -0.20354 0.0314 Uiso 1 2 calc R . .
H90A H 0.00292 1.1576 -0.14775 0.0347 Uiso 1 2 calc R . .
H90B H -0.01918 1.13694 -0.19285 0.0347 Uiso 1 2 calc R . .
H91A H -0.23327 1.08705 -0.15274 0.0371 Uiso 1 2 calc R . .
H91B H -0.23527 1.11389 -0.11025 0.0371 Uiso 1 2 calc R . .
H92A H 0.0028 1.03563 -0.12385 0.0351 Uiso 1 2 calc R . .
H92B H -0.0176 1.05832 -0.07866 0.0351 Uiso 1 2 calc R . .
H93A H -0.21532 0.98133 -0.09516 0.0355 Uiso 1 2 calc R . .
H93B H -0.24632 1.00647 -0.05156 0.0355 Uiso 1 2 calc R . .
H94A H 0.01406 0.93357 -0.0588 0.0333 Uiso 1 2 calc R . .
H94B H -0.02544 0.95651 -0.01423 0.0333 Uiso 1 2 calc R . .
H95A H -0.24561 0.90015 0.00859 0.0347 Uiso 1 2 calc R . .
H95B H -0.20015 0.87593 -0.03495 0.0347 Uiso 1 2 calc R . .
H96A H -0.02631 0.85372 0.04882 0.0332 Uiso 1 2 calc R . .
H96B H 0.02335 0.83066 0.00486 0.0332 Uiso 1 2 calc R . .
H97A H -0.18649 0.77057 0.02636 0.0328 Uiso 1 2 calc R . .
H97B H -0.2421 0.79486 0.06924 0.0328 Uiso 1 2 calc R . .
H98A H 0.034 0.72683 0.06891 0.0338 Uiso 1 2 calc R . .
H98B H -0.01915 0.7518 0.11151 0.0338 Uiso 1 2 calc R . .
H99A H -0.22914 0.69108 0.1345 0.0360 Uiso 1 2 calc R . .
H99B H -0.17773 0.66644 0.09151 0.0360 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 N1 1.531(3) yes . .
Mn1 C1 1.992(4) yes . .
Mn1 C2 1.994(4) yes . .
Mn1 C3 1.997(5) yes . .
Mn1 C4 1.980(3) yes . .
Mn2 N6 1.526(3) yes . .
Mn2 C5 1.995(5) yes . .
Mn2 C6 1.988(4) yes . .
Mn2 C7 1.990(4) yes . .
Mn2 C8 1.987(4) yes . .
N2 C1 1.172(6) yes . .
N3 C2 1.158(5) yes . .
N4 C3 1.154(6) yes . .
N5 C4 1.160(5) yes . .
N7 C5 1.156(6) yes . .
N8 C6 1.161(5) yes . .
N9 C7 1.158(6) yes . .
N10 C8 1.156(5) yes . .
N11 C9 1.472(7) yes . .
N11 C11 1.449(6) yes . .
N11 C13 1.460(6) yes . .
N12 C10 1.513(5) yes . .
N12 C12 1.512(5) yes . .
N12 C14 1.510(5) yes . .
N12 C15 1.513(4) yes . .
N13 C33 1.478(5) yes . .
N13 C35 1.480(5) yes . .
N13 C37 1.477(6) yes . .
N14 C34 1.514(5) yes . .
N14 C36 1.504(5) yes . .
N14 C38 1.518(6) yes . .
N14 C39 1.522(4) yes . .
N15 C57 1.483(5) yes . .
N15 C59 1.480(6) yes . .
N15 C61 1.482(5) yes . .
N16 C58 1.517(5) yes . .
N16 C60 1.512(5) yes . .
N16 C62 1.515(5) yes . .
N16 C63 1.521(4) yes . .
N17 C81 1.480(6) yes . .
N17 C83 1.470(5) yes . .
N17 C85 1.473(5) yes . .
N18 C82 1.520(6) yes . .
N18 C84 1.524(5) yes . .
N18 C86 1.507(5) yes . .
N18 C87 1.512(4) yes . .
C9 C10 1.534(5) yes . .
C11 C12 1.541(6) yes . .
C13 C14 1.547(5) yes . .
C15 C16 1.515(6) yes . .
C16 C17 1.544(5) yes . .
C17 C18 1.526(5) yes . .
C18 C19 1.527(5) yes . .
C19 C20 1.524(5) yes . .
C20 C21 1.527(5) yes . .
C21 C22 1.525(5) yes . .
C22 C23 1.520(4) yes . .
C23 C24 1.532(5) yes . .
C24 C25 1.520(4) yes . .
C25 C26 1.534(5) yes . .
C26 C27 1.522(5) yes . .
C27 C28 1.521(5) yes . .
C28 C29 1.524(5) yes . .
C29 C30 1.525(5) yes . .
C30 C31 1.528(5) yes . .
C31 C32 1.528(6) yes . .
C33 C34 1.532(5) yes . .
C35 C36 1.553(5) yes . .
C37 C38 1.548(5) yes . .
C39 C40 1.525(5) yes . .
C40 C41 1.536(5) yes . .
C41 C42 1.529(5) yes . .
C42 C43 1.525(5) yes . .
C43 C44 1.533(5) yes . .
C44 C45 1.536(5) yes . .
C45 C46 1.528(5) yes . .
C46 C47 1.524(5) yes . .
C47 C48 1.522(5) yes . .
C48 C49 1.529(5) yes . .
C49 C50 1.534(5) yes . .
C50 C51 1.527(5) yes . .
C51 C52 1.520(5) yes . .
C52 C53 1.531(5) yes . .
C53 C54 1.527(5) yes . .
C54 C55 1.535(5) yes . .
C55 C56 1.514(7) yes . .
C57 C58 1.534(5) yes . .
C59 C60 1.550(5) yes . .
C61 C62 1.547(5) yes . .
C63 C64 1.517(6) yes . .
C64 C65 1.537(5) yes . .
C65 C66 1.541(6) yes . .
C66 C67 1.534(5) yes . .
C67 C68 1.527(6) yes . .
C68 C69 1.528(5) yes . .
C69 C70 1.532(6) yes . .
C70 C71 1.525(5) yes . .
C71 C72 1.532(5) yes . .
C72 C73 1.541(5) yes . .
C73 C74 1.533(6) yes . .
C74 C75 1.523(5) yes . .
C75 C76 1.533(6) yes . .
C76 C77 1.527(5) yes . .
C77 C78 1.528(6) yes . .
C78 C79 1.522(5) yes . .
C79 C80 1.522(6) yes . .
C81 C82 1.540(4) yes . .
C83 C84 1.541(5) yes . .
C85 C86 1.551(5) yes . .
C87 C88 1.526(5) yes . .
C88 C89 1.530(5) yes . .
C89 C90 1.522(5) yes . .
C90 C91 1.523(5) yes . .
C91 C92 1.526(5) yes . .
C92 C93 1.522(5) yes . .
C93 C94 1.530(5) yes . .
C94 C95 1.522(5) yes . .
C95 C96 1.517(5) yes . .
C96 C97 1.526(5) yes . .
C97 C98 1.534(5) yes . .
C98 C99 1.525(5) yes . .
C99 C100 1.522(5) yes . .
C100 C101 1.536(5) yes . .
C101 C102 1.515(5) yes . .
C102 C103 1.521(5) yes . .
C103 C104 1.522(6) yes . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10L 0.990 no . .
C10 H10M 0.990 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 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 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C43 H43A 0.990 no . .
C43 H43B 0.990 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.990 no . .
C48 H48B 0.990 no . .
C49 H49A 0.990 no . .
C49 H49B 0.990 no . .
C50 H50A 0.990 no . .
C50 H50B 0.990 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 no . .
C52 H52A 0.990 no . .
C52 H52B 0.990 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C54 H54A 0.990 no . .
C54 H54B 0.990 no . .
C55 H55A 0.990 no . .
C55 H55B 0.990 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57A 0.990 no . .
C57 H57B 0.990 no . .
C58 H58A 0.990 no . .
C58 H58B 0.990 no . .
C59 H59A 0.990 no . .
C59 H59B 0.990 no . .
C60 H60A 0.990 no . .
C60 H60B 0.990 no . .
C61 H61A 0.990 no . .
C61 H61B 0.990 no . .
C62 H62A 0.990 no . .
C62 H62B 0.990 no . .
C63 H63A 0.990 no . .
C63 H63B 0.990 no . .
C64 H64A 0.990 no . .
C64 H64B 0.990 no . .
C65 H65A 0.990 no . .
C65 H65B 0.990 no . .
C66 H66A 0.990 no . .
C66 H66B 0.990 no . .
C67 H67A 0.990 no . .
C67 H67B 0.990 no . .
C68 H68A 0.990 no . .
C68 H68B 0.990 no . .
C69 H69A 0.990 no . .
C69 H69B 0.990 no . .
C70 H70A 0.990 no . .
C70 H70B 0.990 no . .
C71 H71A 0.990 no . .
C71 H71B 0.990 no . .
C72 H72A 0.990 no . .
C72 H72B 0.990 no . .
C73 H73A 0.990 no . .
C73 H73B 0.990 no . .
C74 H74A 0.990 no . .
C74 H74B 0.990 no . .
C75 H75A 0.990 no . .
C75 H75B 0.990 no . .
C76 H76A 0.990 no . .
C76 H76B 0.990 no . .
C77 H77A 0.990 no . .
C77 H77B 0.990 no . .
C78 H78A 0.990 no . .
C78 H78B 0.990 no . .
C79 H79A 0.990 no . .
C79 H79B 0.990 no . .
C80 H80A 0.980 no . .
C80 H80B 0.980 no . .
C80 H80C 0.980 no . .
C81 H81A 0.990 no . .
C81 H81B 0.990 no . .
C82 H82A 0.990 no . .
C82 H82B 0.990 no . .
C83 H83A 0.990 no . .
C83 H83B 0.990 no . .
C84 H84A 0.990 no . .
C84 H84B 0.990 no . .
C85 H85A 0.990 no . .
C85 H85B 0.990 no . .
C86 H86A 0.990 no . .
C86 H86B 0.990 no . .
C87 H87A 0.990 no . .
C87 H87B 0.990 no . .
C88 H88A 0.990 no . .
C88 H88B 0.990 no . .
C89 H89A 0.990 no . .
C89 H89B 0.990 no . .
C90 H90A 0.990 no . .
C90 H90B 0.990 no . .
C91 H91A 0.990 no . .
C91 H91B 0.990 no . .
C92 H92A 0.990 no . .
C92 H92B 0.990 no . .
C93 H93A 0.990 no . .
C93 H93B 0.990 no . .
C94 H94A 0.990 no . .
C94 H94B 0.990 no . .
C95 H95A 0.990 no . .
C95 H95B 0.990 no . .
C96 H96A 0.990 no . .
C96 H96B 0.990 no . .
C97 H97A 0.990 no . .
C97 H97B 0.990 no . .
C98 H98A 0.990 no . .
C98 H98B 0.990 no . .
C99 H99A 0.990 no . .
C99 H99B 0.990 no . .
C100 H10A 0.990 no . .
C100 H10B 0.990 no . .
C101 H10C 0.990 no . .
C101 H10D 0.990 no . .
C102 H10E 0.990 no . .
C102 H10F 0.990 no . .
C103 H10G 0.990 no . .
C103 H10H 0.990 no . .
C104 H10I 0.980 no . .
C104 H10J 0.980 no . .
C104 H10K 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
N1 Mn1 C1 97.07(17) yes . . .
N1 Mn1 C2 99.60(15) yes . . .
N1 Mn1 C3 97.96(17) yes . . .
N1 Mn1 C4 98.86(15) yes . . .
C1 Mn1 C2 90.36(16) yes . . .
C1 Mn1 C3 164.97(13) yes . . .
C1 Mn1 C4 90.04(16) yes . . .
C2 Mn1 C3 87.61(16) yes . . .
C2 Mn1 C4 161.35(14) yes . . .
C3 Mn1 C4 87.19(16) yes . . .
N6 Mn2 C5 98.63(17) yes . . .
N6 Mn2 C6 96.81(15) yes . . .
N6 Mn2 C7 97.39(17) yes . . .
N6 Mn2 C8 98.49(15) yes . . .
C5 Mn2 C6 87.92(17) yes . . .
C5 Mn2 C7 163.94(14) yes . . .
C5 Mn2 C8 90.06(16) yes . . .
C6 Mn2 C7 91.35(16) yes . . .
C6 Mn2 C8 164.70(14) yes . . .
C7 Mn2 C8 86.42(16) yes . . .
C9 N11 C11 106.9(4) yes . . .
C9 N11 C13 106.2(4) yes . . .
C11 N11 C13 109.8(3) yes . . .
C10 N12 C12 108.3(3) yes . . .
C10 N12 C14 108.2(3) yes . . .
C10 N12 C15 112.4(3) yes . . .
C12 N12 C14 108.2(3) yes . . .
C12 N12 C15 108.1(3) yes . . .
C14 N12 C15 111.4(2) yes . . .
C33 N13 C35 108.7(3) yes . . .
C33 N13 C37 108.3(3) yes . . .
C35 N13 C37 108.9(3) yes . . .
C34 N14 C36 108.8(3) yes . . .
C34 N14 C38 108.3(3) yes . . .
C34 N14 C39 107.6(3) yes . . .
C36 N14 C38 108.4(3) yes . . .
C36 N14 C39 112.5(3) yes . . .
C38 N14 C39 111.2(3) yes . . .
C57 N15 C59 107.3(3) yes . . .
C57 N15 C61 108.4(3) yes . . .
C59 N15 C61 107.8(3) yes . . .
C58 N16 C60 107.2(3) yes . . .
C58 N16 C62 108.0(3) yes . . .
C58 N16 C63 106.7(3) yes . . .
C60 N16 C62 108.5(3) yes . . .
C60 N16 C63 113.6(3) yes . . .
C62 N16 C63 112.5(3) yes . . .
C81 N17 C83 108.1(3) yes . . .
C81 N17 C85 109.5(3) yes . . .
C83 N17 C85 108.7(3) yes . . .
C82 N18 C84 108.1(3) yes . . .
C82 N18 C86 107.9(3) yes . . .
C82 N18 C87 111.7(3) yes . . .
C84 N18 C86 109.4(3) yes . . .
C84 N18 C87 107.4(3) yes . . .
C86 N18 C87 112.2(3) yes . . .
Mn1 C1 N2 178.0(3) yes . . .
Mn1 C2 N3 177.5(4) yes . . .
Mn1 C3 N4 178.4(3) yes . . .
Mn1 C4 N5 175.5(3) yes . . .
Mn2 C5 N7 178.0(3) yes . . .
Mn2 C6 N8 178.2(4) yes . . .
Mn2 C7 N9 177.0(3) yes . . .
Mn2 C8 N10 179.1(3) yes . . .
N11 C9 C10 112.4(3) yes . . .
N12 C10 C9 108.3(4) yes . . .
N11 C11 C12 112.8(4) yes . . .
N12 C12 C11 108.2(3) yes . . .
N11 C13 C14 112.5(3) yes . . .
N12 C14 C13 107.7(3) yes . . .
N12 C15 C16 115.7(3) yes . . .
C15 C16 C17 110.2(3) yes . . .
C16 C17 C18 114.1(3) yes . . .
C17 C18 C19 113.9(3) yes . . .
C18 C19 C20 113.2(3) yes . . .
C19 C20 C21 114.8(3) yes . . .
C20 C21 C22 112.5(3) yes . . .
C21 C22 C23 114.6(3) yes . . .
C22 C23 C24 113.6(3) yes . . .
C23 C24 C25 114.2(3) yes . . .
C24 C25 C26 113.5(3) yes . . .
C25 C26 C27 114.0(3) yes . . .
C26 C27 C28 113.8(4) yes . . .
C27 C28 C29 113.8(4) yes . . .
C28 C29 C30 113.6(3) yes . . .
C29 C30 C31 114.2(3) yes . . .
C30 C31 C32 112.8(4) yes . . .
N13 C33 C34 110.4(3) yes . . .
N14 C34 C33 109.6(3) yes . . .
N13 C35 C36 110.8(3) yes . . .
N14 C36 C35 108.4(3) yes . . .
N13 C37 C38 111.1(3) yes . . .
N14 C38 C37 108.3(3) yes . . .
N14 C39 C40 116.6(3) yes . . .
C39 C40 C41 108.0(3) yes . . .
C40 C41 C42 114.3(3) yes . . .
C41 C42 C43 112.4(3) yes . . .
C42 C43 C44 114.8(3) yes . . .
C43 C44 C45 113.1(3) yes . . .
C44 C45 C46 115.0(3) yes . . .
C45 C46 C47 113.7(3) yes . . .
C46 C47 C48 114.5(3) yes . . .
C47 C48 C49 114.1(3) yes . . .
C48 C49 C50 114.0(3) yes . . .
C49 C50 C51 114.4(3) yes . . .
C50 C51 C52 113.9(3) yes . . .
C51 C52 C53 115.2(3) yes . . .
C52 C53 C54 113.4(3) yes . . .
C53 C54 C55 115.4(4) yes . . .
C54 C55 C56 113.2(4) yes . . .
N15 C57 C58 110.8(3) yes . . .
N16 C58 C57 108.6(3) yes . . .
N15 C59 C60 110.5(3) yes . . .
N16 C60 C59 108.4(4) yes . . .
N15 C61 C62 110.7(3) yes . . .
N16 C62 C61 108.0(3) yes . . .
N16 C63 C64 115.6(3) yes . . .
C63 C64 C65 109.5(3) yes . . .
C64 C65 C66 116.2(4) yes . . .
C65 C66 C67 112.4(3) yes . . .
C66 C67 C68 114.0(3) yes . . .
C67 C68 C69 113.4(3) yes . . .
C68 C69 C70 114.5(4) yes . . .
C69 C70 C71 113.4(4) yes . . .
C70 C71 C72 113.4(4) yes . . .
C71 C72 C73 113.0(3) yes . . .
C72 C73 C74 113.3(4) yes . . .
C73 C74 C75 113.5(4) yes . . .
C74 C75 C76 113.4(4) yes . . .
C75 C76 C77 113.8(4) yes . . .
C76 C77 C78 113.3(4) yes . . .
C77 C78 C79 113.7(4) yes . . .
C78 C79 C80 112.4(4) yes . . .
N17 C81 C82 111.2(3) yes . . .
N18 C82 C81 108.7(3) yes . . .
N17 C83 C84 110.9(3) yes . . .
N18 C84 C83 109.2(3) yes . . .
N17 C85 C86 111.6(3) yes . . .
N18 C86 C85 108.4(3) yes . . .
N18 C87 C88 116.6(3) yes . . .
C87 C88 C89 109.3(3) yes . . .
C88 C89 C90 113.2(3) yes . . .
C89 C90 C91 112.8(3) yes . . .
C90 C91 C92 113.9(3) yes . . .
C91 C92 C93 114.1(3) yes . . .
C92 C93 C94 113.4(3) yes . . .
C93 C94 C95 114.3(3) yes . . .
C94 C95 C96 114.1(3) yes . . .
C95 C96 C97 114.6(3) yes . . .
C96 C97 C98 113.5(3) yes . . .
C97 C98 C99 114.6(3) yes . . .
C98 C99 C100 112.8(3) yes . . .
C99 C100 C101 114.6(3) yes . . .
C100 C101 C102 112.8(3) yes . . .
C101 C102 C103 114.9(3) yes . . .
C102 C103 C104 112.8(3) yes . . .
N11 C9 H9A 109.117 no . . .
N11 C9 H9B 109.122 no . . .
C10 C9 H9A 109.128 no . . .
C10 C9 H9B 109.120 no . . .
H9A C9 H9B 107.847 no . . .
N12 C10 H10L 110.045 no . . .
N12 C10 H10M 110.040 no . . .
C9 C10 H10L 110.032 no . . .
C9 C10 H10M 110.035 no . . .
H10L C10 H10M 108.371 no . . .
N11 C11 H11A 109.044 no . . .
N11 C11 H11B 109.041 no . . .
C12 C11 H11A 109.027 no . . .
C12 C11 H11B 109.023 no . . .
H11A C11 H11B 107.820 no . . .
N12 C12 H12A 110.044 no . . .
N12 C12 H12B 110.049 no . . .
C11 C12 H12A 110.055 no . . .
C11 C12 H12B 110.058 no . . .
H12A C12 H12B 108.395 no . . .
N11 C13 H13A 109.109 no . . .
N11 C13 H13B 109.098 no . . .
C14 C13 H13A 109.111 no . . .
C14 C13 H13B 109.110 no . . .
H13A C13 H13B 107.852 no . . .
N12 C14 H14A 110.178 no . . .
N12 C14 H14B 110.179 no . . .
C13 C14 H14A 110.170 no . . .
C13 C14 H14B 110.170 no . . .
H14A C14 H14B 108.474 no . . .
N12 C15 H15A 108.359 no . . .
N12 C15 H15B 108.353 no . . .
C16 C15 H15A 108.371 no . . .
C16 C15 H15B 108.375 no . . .
H15A C15 H15B 107.446 no . . .
C15 C16 H16A 109.590 no . . .
C15 C16 H16B 109.614 no . . .
C17 C16 H16A 109.609 no . . .
C17 C16 H16B 109.615 no . . .
H16A C16 H16B 108.141 no . . .
C16 C17 H17A 108.742 no . . .
C16 C17 H17B 108.741 no . . .
C18 C17 H17A 108.736 no . . .
C18 C17 H17B 108.734 no . . .
H17A C17 H17B 107.633 no . . .
C17 C18 H18A 108.782 no . . .
C17 C18 H18B 108.778 no . . .
C19 C18 H18A 108.786 no . . .
C19 C18 H18B 108.793 no . . .
H18A C18 H18B 107.660 no . . .
C18 C19 H19A 108.929 no . . .
C18 C19 H19B 108.928 no . . .
C20 C19 H19A 108.944 no . . .
C20 C19 H19B 108.947 no . . .
H19A C19 H19B 107.746 no . . .
C19 C20 H20A 108.562 no . . .
C19 C20 H20B 108.561 no . . .
C21 C20 H20A 108.555 no . . .
C21 C20 H20B 108.567 no . . .
H20A C20 H20B 107.547 no . . .
C20 C21 H21A 109.095 no . . .
C20 C21 H21B 109.095 no . . .
C22 C21 H21A 109.081 no . . .
C22 C21 H21B 109.077 no . . .
H21A C21 H21B 107.836 no . . .
C21 C22 H22A 108.614 no . . .
C21 C22 H22B 108.613 no . . .
C23 C22 H22A 108.612 no . . .
C23 C22 H22B 108.615 no . . .
H22A C22 H22B 107.570 no . . .
C22 C23 H23A 108.845 no . . .
C22 C23 H23B 108.847 no . . .
C24 C23 H23A 108.856 no . . .
C24 C23 H23B 108.842 no . . .
H23A C23 H23B 107.701 no . . .
C23 C24 H24A 108.688 no . . .
C23 C24 H24B 108.701 no . . .
C25 C24 H24A 108.698 no . . .
C25 C24 H24B 108.695 no . . .
H24A C24 H24B 107.624 no . . .
C24 C25 H25A 108.862 no . . .
C24 C25 H25B 108.857 no . . .
C26 C25 H25A 108.866 no . . .
C26 C25 H25B 108.863 no . . .
H25A C25 H25B 107.715 no . . .
C25 C26 H26A 108.757 no . . .
C25 C26 H26B 108.751 no . . .
C27 C26 H26A 108.744 no . . .
C27 C26 H26B 108.759 no . . .
H26A C26 H26B 107.662 no . . .
C26 C27 H27A 108.794 no . . .
C26 C27 H27B 108.813 no . . .
C28 C27 H27A 108.814 no . . .
C28 C27 H27B 108.813 no . . .
H27A C27 H27B 107.672 no . . .
C27 C28 H28A 108.799 no . . .
C27 C28 H28B 108.790 no . . .
C29 C28 H28A 108.790 no . . .
C29 C28 H28B 108.789 no . . .
H28A C28 H28B 107.691 no . . .
C28 C29 H29A 108.843 no . . .
C28 C29 H29B 108.850 no . . .
C30 C29 H29A 108.856 no . . .
C30 C29 H29B 108.862 no . . .
H29A C29 H29B 107.691 no . . .
C29 C30 H30A 108.708 no . . .
C29 C30 H30B 108.711 no . . .
C31 C30 H30A 108.709 no . . .
C31 C30 H30B 108.712 no . . .
H30A C30 H30B 107.629 no . . .
C30 C31 H31A 109.032 no . . .
C30 C31 H31B 109.025 no . . .
C32 C31 H31A 109.040 no . . .
C32 C31 H31B 109.024 no . . .
H31A C31 H31B 107.779 no . . .
C31 C32 H32A 109.470 no . . .
C31 C32 H32B 109.472 no . . .
C31 C32 H32C 109.481 no . . .
H32A C32 H32B 109.465 no . . .
H32A C32 H32C 109.467 no . . .
H32B C32 H32C 109.473 no . . .
N13 C33 H33A 109.556 no . . .
N13 C33 H33B 109.566 no . . .
C34 C33 H33A 109.576 no . . .
C34 C33 H33B 109.578 no . . .
H33A C33 H33B 108.108 no . . .
N14 C34 H34A 109.756 no . . .
N14 C34 H34B 109.756 no . . .
C33 C34 H34A 109.753 no . . .
C33 C34 H34B 109.757 no . . .
H34A C34 H34B 108.221 no . . .
N13 C35 H35A 109.488 no . . .
N13 C35 H35B 109.486 no . . .
C36 C35 H35A 109.471 no . . .
C36 C35 H35B 109.482 no . . .
H35A C35 H35B 108.054 no . . .
N14 C36 H36A 110.012 no . . .
N14 C36 H36B 110.026 no . . .
C35 C36 H36A 110.017 no . . .
C35 C36 H36B 110.021 no . . .
H36A C36 H36B 108.392 no . . .
N13 C37 H37A 109.411 no . . .
N13 C37 H37B 109.419 no . . .
C38 C37 H37A 109.399 no . . .
C38 C37 H37B 109.405 no . . .
H37A C37 H37B 108.024 no . . .
N14 C38 H38A 110.042 no . . .
N14 C38 H38B 110.030 no . . .
C37 C38 H38A 110.025 no . . .
C37 C38 H38B 110.033 no . . .
H38A C38 H38B 108.392 no . . .
N14 C39 H39A 108.144 no . . .
N14 C39 H39B 108.151 no . . .
C40 C39 H39A 108.149 no . . .
C40 C39 H39B 108.153 no . . .
H39A C39 H39B 107.328 no . . .
C39 C40 H40A 110.103 no . . .
C39 C40 H40B 110.106 no . . .
C41 C40 H40A 110.097 no . . .
C41 C40 H40B 110.116 no . . .
H40A C40 H40B 108.443 no . . .
C40 C41 H41A 108.678 no . . .
C40 C41 H41B 108.670 no . . .
C42 C41 H41A 108.680 no . . .
C42 C41 H41B 108.682 no . . .
H41A C41 H41B 107.608 no . . .
C41 C42 H42A 109.118 no . . .
C41 C42 H42B 109.127 no . . .
C43 C42 H42A 109.126 no . . .
C43 C42 H42B 109.132 no . . .
H42A C42 H42B 107.856 no . . .
C42 C43 H43A 108.557 no . . .
C42 C43 H43B 108.553 no . . .
C44 C43 H43A 108.556 no . . .
C44 C43 H43B 108.563 no . . .
H43A C43 H43B 107.541 no . . .
C43 C44 H44A 108.961 no . . .
C43 C44 H44B 108.960 no . . .
C45 C44 H44A 108.952 no . . .
C45 C44 H44B 108.945 no . . .
H44A C44 H44B 107.748 no . . .
C44 C45 H45A 108.531 no . . .
C44 C45 H45B 108.540 no . . .
C46 C45 H45A 108.512 no . . .
C46 C45 H45B 108.535 no . . .
H45A C45 H45B 107.515 no . . .
C45 C46 H46A 108.809 no . . .
C45 C46 H46B 108.833 no . . .
C47 C46 H46A 108.808 no . . .
C47 C46 H46B 108.817 no . . .
H46A C46 H46B 107.685 no . . .
C46 C47 H47A 108.630 no . . .
C46 C47 H47B 108.646 no . . .
C48 C47 H47A 108.637 no . . .
C48 C47 H47B 108.651 no . . .
H47A C47 H47B 107.581 no . . .
C47 C48 H48A 108.734 no . . .
C47 C48 H48B 108.720 no . . .
C49 C48 H48A 108.730 no . . .
C49 C48 H48B 108.733 no . . .
H48A C48 H48B 107.639 no . . .
C48 C49 H49A 108.745 no . . .
C48 C49 H49B 108.750 no . . .
C50 C49 H49A 108.736 no . . .
C50 C49 H49B 108.757 no . . .
H49A C49 H49B 107.656 no . . .
C49 C50 H50A 108.671 no . . .
C49 C50 H50B 108.652 no . . .
C51 C50 H50A 108.680 no . . .
C51 C50 H50B 108.648 no . . .
H50A C50 H50B 107.608 no . . .
C50 C51 H51A 108.787 no . . .
C50 C51 H51B 108.766 no . . .
C52 C51 H51A 108.798 no . . .
C52 C51 H51B 108.781 no . . .
H51A C51 H51B 107.664 no . . .
C51 C52 H52A 108.469 no . . .
C51 C52 H52B 108.485 no . . .
C53 C52 H52A 108.467 no . . .
C53 C52 H52B 108.475 no . . .
H52A C52 H52B 107.493 no . . .
C52 C53 H53A 108.883 no . . .
C52 C53 H53B 108.881 no . . .
C54 C53 H53A 108.897 no . . .
C54 C53 H53B 108.885 no . . .
H53A C53 H53B 107.711 no . . .
C53 C54 H54A 108.415 no . . .
C53 C54 H54B 108.430 no . . .
C55 C54 H54A 108.421 no . . .
C55 C54 H54B 108.438 no . . .
H54A C54 H54B 107.475 no . . .
C54 C55 H55A 108.941 no . . .
C54 C55 H55B 108.944 no . . .
C56 C55 H55A 108.951 no . . .
C56 C55 H55B 108.951 no . . .
H55A C55 H55B 107.747 no . . .
C55 C56 H56A 109.481 no . . .
C55 C56 H56B 109.478 no . . .
C55 C56 H56C 109.486 no . . .
H56A C56 H56B 109.454 no . . .
H56A C56 H56C 109.455 no . . .
H56B C56 H56C 109.473 no . . .
N15 C57 H57A 109.494 no . . .
N15 C57 H57B 109.483 no . . .
C58 C57 H57A 109.480 no . . .
C58 C57 H57B 109.476 no . . .
H57A C57 H57B 108.085 no . . .
N16 C58 H58A 109.960 no . . .
N16 C58 H58B 109.971 no . . .
C57 C58 H58A 109.979 no . . .
C57 C58 H58B 109.963 no . . .
H58A C58 H58B 108.339 no . . .
N15 C59 H59A 109.545 no . . .
N15 C59 H59B 109.534 no . . .
C60 C59 H59A 109.543 no . . .
C60 C59 H59B 109.546 no . . .
H59A C59 H59B 108.098 no . . .
N16 C60 H60A 110.000 no . . .
N16 C60 H60B 110.004 no . . .
C59 C60 H60A 110.012 no . . .
C59 C60 H60B 110.007 no . . .
H60A C60 H60B 108.381 no . . .
N15 C61 H61A 109.507 no . . .
N15 C61 H61B 109.494 no . . .
C62 C61 H61A 109.513 no . . .
C62 C61 H61B 109.501 no . . .
H61A C61 H61B 108.056 no . . .
N16 C62 H62A 110.099 no . . .
N16 C62 H62B 110.099 no . . .
C61 C62 H62A 110.094 no . . .
C61 C62 H62B 110.097 no . . .
H62A C62 H62B 108.426 no . . .
N16 C63 H63A 108.365 no . . .
N16 C63 H63B 108.376 no . . .
C64 C63 H63A 108.370 no . . .
C64 C63 H63B 108.375 no . . .
H63A C63 H63B 107.437 no . . .
C63 C64 H64A 109.777 no . . .
C63 C64 H64B 109.764 no . . .
C65 C64 H64A 109.760 no . . .
C65 C64 H64B 109.764 no . . .
H64A C64 H64B 108.240 no . . .
C64 C65 H65A 108.226 no . . .
C64 C65 H65B 108.232 no . . .
C66 C65 H65A 108.214 no . . .
C66 C65 H65B 108.223 no . . .
H65A C65 H65B 107.384 no . . .
C65 C66 H66A 109.116 no . . .
C65 C66 H66B 109.106 no . . .
C67 C66 H66A 109.115 no . . .
C67 C66 H66B 109.114 no . . .
H66A C66 H66B 107.842 no . . .
C66 C67 H67A 108.753 no . . .
C66 C67 H67B 108.748 no . . .
C68 C67 H67A 108.747 no . . .
C68 C67 H67B 108.748 no . . .
H67A C67 H67B 107.645 no . . .
C67 C68 H68A 108.896 no . . .
C67 C68 H68B 108.893 no . . .
C69 C68 H68A 108.902 no . . .
C69 C68 H68B 108.884 no . . .
H68A C68 H68B 107.715 no . . .
C68 C69 H69A 108.632 no . . .
C68 C69 H69B 108.628 no . . .
C70 C69 H69A 108.637 no . . .
C70 C69 H69B 108.624 no . . .
H69A C69 H69B 107.573 no . . .
C69 C70 H70A 108.888 no . . .
C69 C70 H70B 108.886 no . . .
C71 C70 H70A 108.869 no . . .
C71 C70 H70B 108.880 no . . .
H70A C70 H70B 107.717 no . . .
C70 C71 H71A 108.896 no . . .
C70 C71 H71B 108.890 no . . .
C72 C71 H71A 108.901 no . . .
C72 C71 H71B 108.899 no . . .
H71A C71 H71B 107.717 no . . .
C71 C72 H72A 108.982 no . . .
C71 C72 H72B 108.985 no . . .
C73 C72 H72A 108.987 no . . .
C73 C72 H72B 108.985 no . . .
H72A C72 H72B 107.769 no . . .
C72 C73 H73A 108.912 no . . .
C72 C73 H73B 108.903 no . . .
C74 C73 H73A 108.907 no . . .
C74 C73 H73B 108.909 no . . .
H73A C73 H73B 107.740 no . . .
C73 C74 H74A 108.870 no . . .
C73 C74 H74B 108.878 no . . .
C75 C74 H74A 108.888 no . . .
C75 C74 H74B 108.880 no . . .
H74A C74 H74B 107.719 no . . .
C74 C75 H75A 108.888 no . . .
C74 C75 H75B 108.887 no . . .
C76 C75 H75A 108.895 no . . .
C76 C75 H75B 108.901 no . . .
H75A C75 H75B 107.731 no . . .
C75 C76 H76A 108.799 no . . .
C75 C76 H76B 108.800 no . . .
C77 C76 H76A 108.798 no . . .
C77 C76 H76B 108.798 no . . .
H76A C76 H76B 107.660 no . . .
C76 C77 H77A 108.931 no . . .
C76 C77 H77B 108.924 no . . .
C78 C77 H77A 108.916 no . . .
C78 C77 H77B 108.925 no . . .
H77A C77 H77B 107.741 no . . .
C77 C78 H78A 108.823 no . . .
C77 C78 H78B 108.818 no . . .
C79 C78 H78A 108.819 no . . .
C79 C78 H78B 108.816 no . . .
H78A C78 H78B 107.673 no . . .
C78 C79 H79A 109.116 no . . .
C78 C79 H79B 109.115 no . . .
C80 C79 H79A 109.108 no . . .
C80 C79 H79B 109.110 no . . .
H79A C79 H79B 107.849 no . . .
C79 C80 H80A 109.479 no . . .
C79 C80 H80B 109.471 no . . .
C79 C80 H80C 109.468 no . . .
H80A C80 H80B 109.480 no . . .
H80A C80 H80C 109.458 no . . .
H80B C80 H80C 109.470 no . . .
N17 C81 H81A 109.381 no . . .
N17 C81 H81B 109.393 no . . .
C82 C81 H81A 109.383 no . . .
C82 C81 H81B 109.383 no . . .
H81A C81 H81B 108.006 no . . .
N18 C82 H82A 109.948 no . . .
N18 C82 H82B 109.948 no . . .
C81 C82 H82A 109.941 no . . .
C81 C82 H82B 109.948 no . . .
H82A C82 H82B 108.348 no . . .
N17 C83 H83A 109.461 no . . .
N17 C83 H83B 109.468 no . . .
C84 C83 H83A 109.460 no . . .
C84 C83 H83B 109.464 no . . .
H83A C83 H83B 108.053 no . . .
N18 C84 H84A 109.840 no . . .
N18 C84 H84B 109.854 no . . .
C83 C84 H84A 109.845 no . . .
C83 C84 H84B 109.836 no . . .
H84A C84 H84B 108.274 no . . .
N17 C85 H85A 109.296 no . . .
N17 C85 H85B 109.288 no . . .
C86 C85 H85A 109.290 no . . .
C86 C85 H85B 109.294 no . . .
H85A C85 H85B 107.951 no . . .
N18 C86 H86A 110.009 no . . .
N18 C86 H86B 110.023 no . . .
C85 C86 H86A 110.017 no . . .
C85 C86 H86B 110.017 no . . .
H86A C86 H86B 108.377 no . . .
N18 C87 H87A 108.157 no . . .
N18 C87 H87B 108.148 no . . .
C88 C87 H87A 108.148 no . . .
C88 C87 H87B 108.151 no . . .
H87A C87 H87B 107.312 no . . .
C87 C88 H88A 109.824 no . . .
C87 C88 H88B 109.828 no . . .
C89 C88 H88A 109.813 no . . .
C89 C88 H88B 109.821 no . . .
H88A C88 H88B 108.261 no . . .
C88 C89 H89A 108.942 no . . .
C88 C89 H89B 108.941 no . . .
C90 C89 H89A 108.943 no . . .
C90 C89 H89B 108.939 no . . .
H89A C89 H89B 107.760 no . . .
C89 C90 H90A 109.028 no . . .
C89 C90 H90B 109.024 no . . .
C91 C90 H90A 109.026 no . . .
C91 C90 H90B 109.029 no . . .
H90A C90 H90B 107.808 no . . .
C90 C91 H91A 108.783 no . . .
C90 C91 H91B 108.786 no . . .
C92 C91 H91A 108.770 no . . .
C92 C91 H91B 108.781 no . . .
H91A C91 H91B 107.658 no . . .
C91 C92 H92A 108.730 no . . .
C91 C92 H92B 108.708 no . . .
C93 C92 H92A 108.724 no . . .
C93 C92 H92B 108.710 no . . .
H92A C92 H92B 107.630 no . . .
C92 C93 H93A 108.865 no . . .
C92 C93 H93B 108.881 no . . .
C94 C93 H93A 108.876 no . . .
C94 C93 H93B 108.889 no . . .
H93A C93 H93B 107.729 no . . .
C93 C94 H94A 108.689 no . . .
C93 C94 H94B 108.675 no . . .
C95 C94 H94A 108.675 no . . .
C95 C94 H94B 108.665 no . . .
H94A C94 H94B 107.602 no . . .
C94 C95 H95A 108.732 no . . .
C94 C95 H95B 108.735 no . . .
C96 C95 H95A 108.721 no . . .
C96 C95 H95B 108.727 no . . .
H95A C95 H95B 107.635 no . . .
C95 C96 H96A 108.612 no . . .
C95 C96 H96B 108.609 no . . .
C97 C96 H96A 108.607 no . . .
C97 C96 H96B 108.616 no . . .
H96A C96 H96B 107.568 no . . .
C96 C97 H97A 108.871 no . . .
C96 C97 H97B 108.872 no . . .
C98 C97 H97A 108.861 no . . .
C98 C97 H97B 108.861 no . . .
H97A C97 H97B 107.714 no . . .
C97 C98 H98A 108.619 no . . .
C97 C98 H98B 108.618 no . . .
C99 C98 H98A 108.601 no . . .
C99 C98 H98B 108.623 no . . .
H98A C98 H98B 107.585 no . . .
C98 C99 H99A 109.007 no . . .
C98 C99 H99B 109.027 no . . .
C100 C99 H99A 109.012 no . . .
C100 C99 H99B 109.035 no . . .
H99A C99 H99B 107.799 no . . .
C99 C100 H10A 108.612 no . . .
C99 C100 H10B 108.607 no . . .
C101 C100 H10A 108.615 no . . .
C101 C100 H10B 108.609 no . . .
H10A C100 H10B 107.566 no . . .
C100 C101 H10C 109.038 no . . .
C100 C101 H10D 109.039 no . . .
C102 C101 H10C 109.029 no . . .
C102 C101 H10D 109.030 no . . .
H10C C101 H10D 107.802 no . . .
C101 C102 H10E 108.539 no . . .
C101 C102 H10F 108.554 no . . .
C103 C102 H10E 108.538 no . . .
C103 C102 H10F 108.550 no . . .
H10E C102 H10F 107.534 no . . .
C102 C103 H10G 109.019 no . . .
C102 C103 H10H 109.040 no . . .
C104 C103 H10G 109.021 no . . .
C104 C103 H10H 109.039 no . . .
H10G C103 H10H 107.802 no . . .
C103 C104 H10I 109.458 no . . .
C103 C104 H10J 109.481 no . . .
C103 C104 H10K 109.473 no . . .
H10I C104 H10J 109.467 no . . .
H10I C104 H10K 109.474 no . . .
H10J C104 H10K 109.474 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
C9 N11 C11 C12 52.0(4) no . . . .
C11 N11 C9 C10 -66.2(4) no . . . .
C9 N11 C13 C14 -67.6(4) no . . . .
C13 N11 C9 C10 51.0(4) no . . . .
C11 N11 C13 C14 47.7(5) no . . . .
C13 N11 C11 C12 -62.9(5) no . . . .
C10 N12 C12 C11 -64.4(4) no . . . .
C12 N12 C10 C9 51.1(3) no . . . .
C10 N12 C14 C13 50.4(4) no . . . .
C14 N12 C10 C9 -66.0(3) no . . . .
C10 N12 C15 C16 50.9(4) no . . . .
C15 N12 C10 C9 170.5(2) no . . . .
C12 N12 C14 C13 -66.8(3) no . . . .
C14 N12 C12 C11 52.7(3) no . . . .
C12 N12 C15 C16 170.4(3) no . . . .
C15 N12 C12 C11 173.6(3) no . . . .
C14 N12 C15 C16 -70.8(4) no . . . .
C15 N12 C14 C13 174.5(3) no . . . .
C33 N13 C35 C36 66.8(4) no . . . .
C35 N13 C33 C34 -51.4(4) no . . . .
C33 N13 C37 C38 -52.6(3) no . . . .
C37 N13 C33 C34 66.8(4) no . . . .
C35 N13 C37 C38 65.5(3) no . . . .
C37 N13 C35 C36 -51.0(4) no . . . .
C34 N14 C36 C35 -50.6(4) no . . . .
C36 N14 C34 C33 66.0(4) no . . . .
C34 N14 C38 C37 64.9(3) no . . . .
C38 N14 C34 C33 -51.6(4) no . . . .
C34 N14 C39 C40 -175.3(3) no . . . .
C39 N14 C34 C33 -171.9(3) no . . . .
C36 N14 C38 C37 -53.0(3) no . . . .
C38 N14 C36 C35 66.9(3) no . . . .
C36 N14 C39 C40 -55.5(4) no . . . .
C39 N14 C36 C35 -169.7(3) no . . . .
C38 N14 C39 C40 66.2(4) no . . . .
C39 N14 C38 C37 -177.1(2) no . . . .
C57 N15 C59 C60 69.7(3) no . . . .
C59 N15 C57 C58 -47.1(3) no . . . .
C57 N15 C61 C62 -45.5(4) no . . . .
C61 N15 C57 C58 69.1(4) no . . . .
C59 N15 C61 C62 70.4(4) no . . . .
C61 N15 C59 C60 -46.9(3) no . . . .
C58 N16 C60 C59 -47.5(3) no . . . .
C60 N16 C58 C57 69.7(3) no . . . .
C58 N16 C62 C61 69.6(3) no . . . .
C62 N16 C58 C57 -47.1(3) no . . . .
C58 N16 C63 C64 -172.1(3) no . . . .
C63 N16 C58 C57 -168.2(3) no . . . .
C60 N16 C62 C61 -46.3(4) no . . . .
C62 N16 C60 C59 68.9(3) no . . . .
C60 N16 C63 C64 -54.2(4) no . . . .
C63 N16 C60 C59 -165.2(2) no . . . .
C62 N16 C63 C64 69.6(4) no . . . .
C63 N16 C62 C61 -173.0(3) no . . . .
C81 N17 C83 C84 54.4(4) no . . . .
C83 N17 C81 C82 -66.2(3) no . . . .
C81 N17 C85 C86 -62.3(4) no . . . .
C85 N17 C81 C82 52.1(3) no . . . .
C83 N17 C85 C86 55.7(4) no . . . .
C85 N17 C83 C84 -64.4(4) no . . . .
C82 N18 C84 C83 -63.8(4) no . . . .
C84 N18 C82 C81 52.5(3) no . . . .
C82 N18 C86 C85 55.7(3) no . . . .
C86 N18 C82 C81 -65.7(3) no . . . .
C82 N18 C87 C88 70.8(4) no . . . .
C87 N18 C82 C81 170.5(2) no . . . .
C84 N18 C86 C85 -61.7(4) no . . . .
C86 N18 C84 C83 53.5(4) no . . . .
C84 N18 C87 C88 -170.8(3) no . . . .
C87 N18 C84 C83 175.5(3) no . . . .
C86 N18 C87 C88 -50.6(5) no . . . .
C87 N18 C86 C85 179.2(3) no . . . .
N11 C9 C10 N12 12.8(5) no . . . .
N11 C11 C12 N12 10.8(5) no . . . .
N11 C13 C14 N12 15.1(5) no . . . .
N12 C15 C16 C17 178.4(3) no . . . .
C15 C16 C17 C18 -70.9(4) no . . . .
C16 C17 C18 C19 178.6(3) no . . . .
C17 C18 C19 C20 178.6(3) no . . . .
C18 C19 C20 C21 176.0(3) no . . . .
C19 C20 C21 C22 179.5(3) no . . . .
C20 C21 C22 C23 178.8(3) no . . . .
C21 C22 C23 C24 -179.3(3) no . . . .
C22 C23 C24 C25 179.4(3) no . . . .
C23 C24 C25 C26 -178.2(3) no . . . .
C24 C25 C26 C27 -179.3(3) no . . . .
C25 C26 C27 C28 -178.0(3) no . . . .
C26 C27 C28 C29 -178.6(3) no . . . .
C27 C28 C29 C30 -178.0(3) no . . . .
C28 C29 C30 C31 -178.2(3) no . . . .
C29 C30 C31 C32 -178.1(3) no . . . .
N13 C33 C34 N14 -12.6(5) no . . . .
N13 C35 C36 N14 -13.2(4) no . . . .
N13 C37 C38 N14 -11.6(4) no . . . .
N14 C39 C40 C41 -174.0(3) no . . . .
C39 C40 C41 C42 174.1(3) no . . . .
C40 C41 C42 C43 -178.5(3) no . . . .
C41 C42 C43 C44 176.3(3) no . . . .
C42 C43 C44 C45 180.0(3) no . . . .
C43 C44 C45 C46 178.0(3) no . . . .
C44 C45 C46 C47 179.8(3) no . . . .
C45 C46 C47 C48 178.8(3) no . . . .
C46 C47 C48 C49 179.6(3) no . . . .
C47 C48 C49 C50 179.2(3) no . . . .
C48 C49 C50 C51 179.9(3) no . . . .
C49 C50 C51 C52 179.4(3) no . . . .
C50 C51 C52 C53 -178.8(3) no . . . .
C51 C52 C53 C54 176.4(3) no . . . .
C52 C53 C54 C55 -178.0(3) no . . . .
C53 C54 C55 C56 -68.6(5) no . . . .
N15 C57 C58 N16 -19.6(4) no . . . .
N15 C59 C60 N16 -19.2(4) no . . . .
N15 C61 C62 N16 -20.6(5) no . . . .
N16 C63 C64 C65 -179.2(3) no . . . .
C63 C64 C65 C66 76.1(4) no . . . .
C64 C65 C66 C67 179.5(3) no . . . .
C65 C66 C67 C68 -177.8(3) no . . . .
C66 C67 C68 C69 -179.2(3) no . . . .
C67 C68 C69 C70 -179.5(3) no . . . .
C68 C69 C70 C71 179.9(3) no . . . .
C69 C70 C71 C72 179.0(3) no . . . .
C70 C71 C72 C73 179.5(3) no . . . .
C71 C72 C73 C74 179.0(3) no . . . .
C72 C73 C74 C75 -179.9(3) no . . . .
C73 C74 C75 C76 178.7(3) no . . . .
C74 C75 C76 C77 -179.8(3) no . . . .
C75 C76 C77 C78 177.6(3) no . . . .
C76 C77 C78 C79 -179.9(3) no . . . .
C77 C78 C79 C80 178.8(3) no . . . .
N17 C81 C82 N18 10.4(4) no . . . .
N17 C83 C84 N18 8.9(5) no . . . .
N17 C85 C86 N18 6.6(5) no . . . .
N18 C87 C88 C89 -170.4(3) no . . . .
C87 C88 C89 C90 -173.3(3) no . . . .
C88 C89 C90 C91 -166.8(3) no . . . .
C89 C90 C91 C92 -170.9(3) no . . . .
C90 C91 C92 C93 -173.0(3) no . . . .
C91 C92 C93 C94 -176.0(3) no . . . .
C92 C93 C94 C95 -176.7(3) no . . . .
C93 C94 C95 C96 -177.7(3) no . . . .
C94 C95 C96 C97 -178.3(3) no . . . .
C95 C96 C97 C98 -177.7(3) no . . . .
C96 C97 C98 C99 179.0(3) no . . . .
C97 C98 C99 C100 179.3(3) no . . . .
C98 C99 C100 C101 177.5(3) no . . . .
C99 C100 C101 C102 177.2(3) no . . . .
C100 C101 C102 C103 175.6(3) no . . . .
C101 C102 C103 C104 -178.4(4) 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
N11 N12 2.590(4) no . .
N13 N14 2.574(4) no . .
N15 N16 2.590(4) no . .
N17 N18 2.576(4) no . .
C9 C12 2.768(6) no . .
C9 C14 2.926(6) no . .
C10 C11 2.914(7) no . .
C10 C13 2.748(7) no . .
C10 C16 2.991(5) no . .
C11 C14 2.782(6) no . .
C12 C13 2.929(6) no . .
C14 C16 3.159(6) no . .
C15 C18 3.147(5) no . .
C33 C36 2.957(5) no . .
C33 C38 2.800(6) no . .
C34 C35 2.775(5) no . .
C34 C37 2.928(6) no . .
C35 C38 2.948(6) no . .
C36 C37 2.795(6) no . .
C36 C40 3.060(5) no . .
C38 C40 3.145(5) no . .
C53 C56 3.193(5) no . .
C57 C60 2.961(6) no . .
C57 C62 2.732(5) no . .
C58 C59 2.719(5) no . .
C58 C61 2.971(5) no . .
C59 C62 2.978(6) no . .
C60 C61 2.726(6) no . .
C60 C64 3.053(5) no . .
C62 C64 3.177(6) no . .
C63 C66 3.230(5) no . .
C81 C84 2.800(6) no . .
C81 C86 2.932(6) no . .
C82 C83 2.935(6) no . .
C82 C85 2.817(6) no . .
C82 C88 3.191(5) no . .
C83 C86 2.843(5) no . .
C84 C85 2.914(5) no . .
C86 C88 3.006(5) no . .
Mn1 O1 2.479(2) no . .
Mn2 O7 2.380(2) no . .
O1 Mn1 2.479(2) no . .
O1 O5 2.986(4) no . 2_666
O1 N5 3.546(4) no . .
O1 N11 2.929(4) no . 2_666
O1 C1 2.938(5) no . .
O1 C2 2.986(4) no . .
O1 C3 3.005(5) no . .
O1 C4 2.852(4) no . .
O1 C11 3.526(5) no . 2_666
O1 C13 3.359(5) no . 2_666
O1 C81 3.509(5) no . 2_575
O1 C82 3.270(5) no . 2_575
O2 O3 2.785(4) no . .
O2 O4 2.719(3) no . 2_766
O2 N5 2.775(4) no . .
O2 N7 2.750(5) no . 1_656
O2 C13 3.245(5) no . 2_666
O2 C14 3.446(5) no . 2_666
O3 O2 2.785(4) no . .
O3 O4 2.658(4) no . .
O3 O5 2.771(4) no . .
O3 O5 2.839(4) no . 2_666
O3 C13 3.596(6) no . 2_666
O4 O2 2.719(3) no . 2_766
O4 O3 2.658(4) no . .
O4 N17 2.820(4) no . 2_675
O4 C11 3.384(7) no . .
O4 C12 3.468(6) no . .
O4 C85 3.294(4) no . 2_675
O5 O1 2.986(4) no . 2_666
O5 O3 2.771(4) no . .
O5 O3 2.839(4) no . 2_666
O5 O6 2.898(5) no . .
O6 O5 2.898(5) no . .
O6 N2 2.886(4) no . 2_666
O6 C14 3.512(4) no . 2_666
O6 C15 3.416(5) no . 2_666
O6 C83 3.562(5) no . 1_646
O6 C84 3.468(5) no . 1_646
O6 C85 3.463(5) no . 1_546
O7 Mn2 2.380(2) no . .
O7 O8 2.773(4) no . .
O7 N15 3.012(4) no . 2_574
O7 C5 2.868(5) no . .
O7 C6 2.888(4) no . .
O7 C7 2.899(5) no . .
O7 C8 2.893(4) no . .
O7 C37 3.593(6) no . 2_665
O7 C57 3.421(4) no . 2_574
O7 C61 3.405(5) no . 2_574
O8 O7 2.773(4) no . .
O8 O11 2.912(4) no . 2_474
O8 O12 2.827(4) no . 1_655
O8 O12 3.490(4) no . 2_474
O8 C37 3.533(5) no . 2_665
O8 C61 3.535(6) no . 2_574
O9 O12 2.859(4) no . 2_474
O9 N9 2.865(4) no . .
O9 C58 3.296(5) no . .
O10 O11 2.809(4) no . 2_474
O10 O12 2.748(4) no . .
O10 N4 2.808(5) no . 1_454
O10 N8 2.766(4) no . .
O10 C57 3.592(5) no . 2_474
O10 C61 3.589(4) no . 2_574
O11 O8 2.912(4) no . 2_474
O11 O10 2.809(4) no . 2_474
O11 O12 2.756(5) no . .
O11 N13 2.800(3) no . 2_565
O11 C33 3.524(4) no . 2_565
O11 C37 3.596(4) no . 2_565
O11 C61 3.543(5) no . 1_455
O11 C62 3.480(5) no . 1_455
O12 O8 2.827(4) no . 1_455
O12 O8 3.490(4) no . 2_474
O12 O9 2.859(4) no . 2_474
O12 O10 2.748(4) no . .
O12 O11 2.756(5) no . .
O12 C33 3.548(4) no . 1_464
O12 C57 3.519(5) no . 2_474
N1 C31 3.527(5) no . 2_675
N1 C32 3.561(6) no . 2_675
N1 C64 3.513(6) no . 2_675
N2 O6 2.886(4) no . 2_666
N2 C84 3.457(5) no . 2_575
N2 C85 3.510(5) no . 2_675
N2 C86 3.444(5) no . 2_675
N3 C60 3.375(5) no . 2_575
N3 C63 3.496(5) no . 2_575
N3 C88 3.335(6) no . 2_575
N3 C89 3.337(6) no . 2_575
N4 O10 2.808(5) no . 1_656
N4 C57 3.484(5) no . 2_575
N4 C58 3.378(5) no . 2_575
N4 C61 3.557(5) no . 2_675
N4 C62 3.552(5) no . 2_675
N5 O1 3.546(4) no . .
N5 O2 2.775(4) no . .
N5 C13 3.444(5) no . 2_666
N5 C59 3.373(6) no . 2_675
N5 C81 3.266(5) no . 2_675
N5 C85 3.570(6) no . 2_675
N6 C16 3.401(5) no . 2_565
N6 C79 3.506(5) no . 2_565
N7 O2 2.750(5) no . 1_454
N7 C12 3.425(5) no . 2_665
N7 C14 3.451(5) no . 2_565
N8 O10 2.766(4) no . .
N8 C9 3.597(7) no . 2_565
N8 C10 3.532(5) no . 2_565
N8 C37 3.510(5) no . 2_565
N8 C38 3.427(5) no . 2_565
N9 O9 2.865(4) no . .
N9 C34 3.471(5) no . 2_565
N9 C35 3.421(5) no . 2_665
N9 C36 3.460(5) no . 2_665
N9 C37 3.495(5) no . 2_665
N10 C10 3.483(5) no . 2_665
N10 C15 3.327(5) no . 2_665
N10 C38 3.375(5) no . 2_665
N10 C40 3.462(6) no . 2_665
N10 C104 3.537(6) no . 2_565
N11 O1 2.929(4) no . 2_666
N13 O11 2.800(3) no . 2_565
N15 O7 3.012(4) no . 2_574
N17 O4 2.820(4) no . 2_675
C1 O1 2.938(5) no . .
C2 O1 2.986(4) no . .
C3 O1 3.005(5) no . .
C4 O1 2.852(4) no . .
C5 O7 2.868(5) no . .
C6 O7 2.888(4) no . .
C7 O7 2.899(5) no . .
C7 C34 3.582(5) no . 2_565
C8 O7 2.893(4) no . .
C9 N8 3.597(7) no . 2_565
C10 N8 3.532(5) no . 2_565
C10 N10 3.483(5) no . 2_665
C11 O1 3.526(5) no . 2_666
C11 O4 3.384(7) no . .
C12 O4 3.468(6) no . .
C12 N7 3.425(5) no . 2_665
C13 O1 3.359(5) no . 2_666
C13 O2 3.245(5) no . 2_666
C13 O3 3.596(6) no . 2_666
C13 N5 3.444(5) no . 2_666
C14 O2 3.446(5) no . 2_666
C14 O6 3.512(4) no . 2_666
C14 N7 3.451(5) no . 2_565
C15 O6 3.416(5) no . 2_666
C15 N10 3.327(5) no . 2_665
C16 N6 3.401(5) no . 2_565
C31 N1 3.527(5) no . 2_675
C32 N1 3.561(6) no . 2_675
C33 O11 3.524(4) no . 2_565
C33 O12 3.548(4) no . 1_646
C34 N9 3.471(5) no . 2_565
C34 C7 3.582(5) no . 2_565
C35 N9 3.421(5) no . 2_665
C36 N9 3.460(5) no . 2_665
C37 O7 3.593(6) no . 2_665
C37 O8 3.533(5) no . 2_665
C37 O11 3.596(4) no . 2_565
C37 N8 3.510(5) no . 2_565
C37 N9 3.495(5) no . 2_665
C38 N8 3.427(5) no . 2_565
C38 N10 3.375(5) no . 2_665
C40 N10 3.462(6) no . 2_665
C57 O7 3.421(4) no . 2_574
C57 O10 3.592(5) no . 2_474
C57 O12 3.519(5) no . 2_474
C57 N4 3.484(5) no . 2_575
C58 O9 3.296(5) no . .
C58 N4 3.378(5) no . 2_575
C59 N5 3.373(6) no . 2_675
C60 N3 3.375(5) no . 2_575
C61 O7 3.405(5) no . 2_574
C61 O8 3.535(6) no . 2_574
C61 O10 3.589(4) no . 2_574
C61 O11 3.543(5) no . 1_655
C61 N4 3.557(5) no . 2_675
C62 O11 3.480(5) no . 1_655
C62 N4 3.552(5) no . 2_675
C63 N3 3.496(5) no . 2_575
C64 N1 3.513(6) no . 2_675
C79 N6 3.506(5) no . 2_565
C81 O1 3.509(5) no . 2_575
C81 N5 3.266(5) no . 2_675
C82 O1 3.270(5) no . 2_575
C83 O6 3.562(5) no . 1_464
C84 O6 3.468(5) no . 1_464
C84 N2 3.457(5) no . 2_575
C85 O4 3.294(4) no . 2_675
C85 O6 3.463(5) no . 1_564
C85 N2 3.510(5) no . 2_675
C85 N5 3.570(6) no . 2_675
C86 N2 3.444(5) no . 2_675
C88 N3 3.335(6) no . 2_575
C89 N3 3.337(6) no . 2_575
C104 N10 3.537(6) no . 2_565
N11 H10L 3.2207 no . .
N11 H10M 3.0662 no . .
N11 H12A 3.2007 no . .
N11 H12B 3.0726 no . .
N11 H14A 3.2322 no . .
N11 H14B 3.0521 no . .
N12 H9A 3.2017 no . .
N12 H9B 3.0378 no . .
N12 H11A 3.1937 no . .
N12 H11B 3.0560 no . .
N12 H13A 3.2118 no . .
N12 H13B 3.0189 no . .
N12 H16A 2.7624 no . .
N12 H16B 2.7844 no . .
N13 H34A 3.0429 no . .
N13 H34B 3.1985 no . .
N13 H36A 3.0632 no . .
N13 H36B 3.2248 no . .
N13 H38A 3.0726 no . .
N13 H38B 3.2137 no . .
N14 H33A 3.0584 no . .
N14 H33B 3.2176 no . .
N14 H35A 3.0450 no . .
N14 H35B 3.2120 no . .
N14 H37A 3.0627 no . .
N14 H37B 3.2105 no . .
N14 H40A 2.8563 no . .
N14 H40B 2.7754 no . .
N15 H58A 3.0047 no . .
N15 H58B 3.2433 no . .
N15 H60A 3.0129 no . .
N15 H60B 3.2472 no . .
N15 H62A 3.0059 no . .
N15 H62B 3.2556 no . .
N16 H57A 2.9967 no . .
N16 H57B 3.2440 no . .
N16 H59A 3.0047 no . .
N16 H59B 3.2470 no . .
N16 H61A 2.9886 no . .
N16 H61B 3.2485 no . .
N16 H64A 2.7895 no . .
N16 H64B 2.7780 no . .
N17 H82A 3.2043 no . .
N17 H82B 3.0772 no . .
N17 H84A 3.1851 no . .
N17 H84B 3.0759 no . .
N17 H86A 3.1925 no . .
N17 H86B 3.1119 no . .
N18 H81A 3.2043 no . .
N18 H81B 3.0718 no . .
N18 H83A 3.2074 no . .
N18 H83B 3.0941 no . .
N18 H85A 3.1771 no . .
N18 H85B 3.0927 no . .
N18 H88A 2.8699 no . .
N18 H88B 2.7410 no . .
C9 H11A 2.6020 no . .
C9 H11B 3.2125 no . .
C9 H12B 2.9959 no . .
C9 H13A 3.2105 no . .
C9 H13B 2.4748 no . .
C9 H14A 3.4050 no . .
C10 H11A 3.3610 no . .
C10 H12A 3.3175 no . .
C10 H12B 2.6166 no . .
C10 H13B 2.9130 no . .
C10 H14A 2.7209 no . .
C10 H14B 3.3111 no . .
C10 H15A 2.7841 no . .
C10 H15B 3.3487 no . .
C10 H16A 3.2340 no . .
C10 H16B 2.6799 no . .
C11 H9A 3.2079 no . .
C11 H9B 2.4961 no . .
C11 H10L 3.3806 no . .
C11 H13A 2.6802 no . .
C11 H13B 3.2268 no . .
C11 H14B 2.9889 no . .
C12 H9B 2.9630 no . .
C12 H10L 2.7196 no . .
C12 H10M 3.3142 no . .
C12 H13A 3.4183 no . .
C12 H14A 3.3131 no . .
C12 H14B 2.5956 no . .
C12 H15A 2.5350 no . .
C12 H15B 2.6818 no . .
C13 H9A 2.6097 no . .
C13 H9B 3.2090 no . .
C13 H10M 2.9544 no . .
C13 H11A 3.2348 no . .
C13 H11B 2.5597 no . .
C13 H12A 3.3905 no . .
C14 H9A 3.3923 no . .
C14 H10L 3.3126 no . .
C14 H10M 2.6010 no . .
C14 H11B 2.9988 no . .
C14 H12A 2.7025 no . .
C14 H12B 3.3118 no . .
C14 H15A 3.3292 no . .
C14 H15B 2.6168 no . .
C14 H16A 2.8523 no . .
C14 H16B 3.5458 no . .
C15 H10L 2.6563 no . .
C15 H10M 2.7923 no . .
C15 H12A 2.5928 no . .
C15 H12B 2.6910 no . .
C15 H14A 2.6649 no . .
C15 H14B 2.7452 no . .
C15 H17A 2.6270 no . .
C15 H17B 3.3459 no . .
C15 H18A 2.8098 no . .
C15 H18B 3.5140 no . .
C16 H10L 3.1161 no . .
C16 H10M 2.7551 no . .
C16 H14A 2.8168 no . .
C16 H14B 3.5682 no . .
C16 H18A 2.7482 no . .
C16 H18B 2.7678 no . .
C17 H15A 2.6803 no . .
C17 H15B 2.6563 no . .
C17 H19A 2.7567 no . .
C17 H19B 2.7365 no . .
C18 H15A 3.4776 no . .
C18 H15B 2.7747 no . .
C18 H16A 2.7157 no . .
C18 H16B 3.4054 no . .
C18 H20A 2.6965 no . .
C18 H20B 2.7542 no . .
C19 H17A 2.7324 no . .
C19 H17B 2.7521 no . .
C19 H21A 2.7694 no . .
C19 H21B 2.7626 no . .
C20 H18A 2.7405 no . .
C20 H18B 2.7202 no . .
C20 H22A 2.7236 no . .
C20 H22B 2.7060 no . .
C21 H19A 2.7344 no . .
C21 H19B 2.7909 no . .
C21 H23A 2.7560 no . .
C21 H23B 2.7465 no . .
C22 H20A 2.7176 no . .
C22 H20B 2.7107 no . .
C22 H24A 2.7406 no . .
C22 H24B 2.7326 no . .
C23 H21A 2.7488 no . .
C23 H21B 2.7657 no . .
C23 H25A 2.7620 no . .
C23 H25B 2.7359 no . .
C24 H22A 2.7371 no . .
C24 H22B 2.7273 no . .
C24 H26A 2.7338 no . .
C24 H26B 2.7437 no . .
C25 H23A 2.7556 no . .
C25 H23B 2.7473 no . .
C25 H27A 2.7329 no . .
C25 H27B 2.7609 no . .
C26 H24A 2.7475 no . .
C26 H24B 2.7209 no . .
C26 H28A 2.7435 no . .
C26 H28B 2.7239 no . .
C27 H25A 2.7459 no . .
C27 H25B 2.7560 no . .
C27 H29A 2.7522 no . .
C27 H29B 2.7234 no . .
C28 H26A 2.7469 no . .
C28 H26B 2.7192 no . .
C28 H30A 2.7458 no . .
C28 H30B 2.7207 no . .
C29 H27A 2.7462 no . .
C29 H27B 2.7265 no . .
C29 H31A 2.7416 no . .
C29 H31B 2.7678 no . .
C30 H28A 2.7202 no . .
C30 H28B 2.7493 no . .
C30 H32A 2.7468 no . .
C30 H32B 2.7406 no . .
C30 H32C 3.3812 no . .
C31 H29A 2.7379 no . .
C31 H29B 2.7628 no . .
C32 H30A 2.7122 no . .
C32 H30B 2.7389 no . .
C33 H35A 2.5520 no . .
C33 H35B 3.2617 no . .
C33 H36B 3.4287 no . .
C33 H37A 3.2560 no . .
C33 H37B 2.6515 no . .
C33 H38A 3.0178 no . .
C34 H35A 2.9687 no . .
C34 H36A 3.3138 no . .
C34 H36B 2.7253 no . .
C34 H37B 3.3825 no . .
C34 H38A 2.6174 no . .
C34 H38B 3.3210 no . .
C34 H39A 2.6369 no . .
C34 H39B 2.5650 no . .
C35 H33A 3.2626 no . .
C35 H33B 2.6705 no . .
C35 H34A 2.9829 no . .
C35 H37A 2.5645 no . .
C35 H37B 3.2647 no . .
C35 H38B 3.4054 no . .
C36 H33B 3.4243 no . .
C36 H34A 2.6078 no . .
C36 H34B 3.3123 no . .
C36 H37A 3.0025 no . .
C36 H38A 3.3122 no . .
C36 H38B 2.7037 no . .
C36 H39A 3.3484 no . .
C36 H39B 2.7494 no . .
C36 H40A 2.8108 no . .
C36 H40B 3.2886 no . .
C37 H33A 2.5433 no . .
C37 H33B 3.2560 no . .
C37 H34B 3.3921 no . .
C37 H35A 3.2631 no . .
C37 H35B 2.6774 no . .
C37 H36A 3.0005 no . .
C38 H33A 2.9965 no . .
C38 H34A 3.3178 no . .
C38 H34B 2.7175 no . .
C38 H35B 3.4135 no . .
C38 H36A 2.5937 no . .
C38 H36B 3.3143 no . .
C38 H39A 2.6559 no . .
C38 H39B 3.3446 no . .
C38 H40A 3.5743 no . .
C38 H40B 2.8165 no . .
C39 H34A 2.6959 no . .
C39 H34B 2.5712 no . .
C39 H36A 2.7973 no . .
C39 H36B 2.6489 no . .
C39 H38A 2.7316 no . .
C39 H38B 2.6892 no . .
C39 H41A 2.6836 no . .
C39 H41B 2.5930 no . .
C40 H36A 2.8290 no . .
C40 H36B 3.1961 no . .
C40 H38A 3.4961 no . .
C40 H38B 2.8026 no . .
C40 H42A 2.7567 no . .
C40 H42B 2.7781 no . .
C41 H39A 2.5785 no . .
C41 H39B 2.6707 no . .
C41 H43A 2.6856 no . .
C41 H43B 2.7386 no . .
C42 H40A 2.8315 no . .
C42 H40B 2.7490 no . .
C42 H44A 2.7693 no . .
C42 H44B 2.7698 no . .
C43 H41A 2.7265 no . .
C43 H41B 2.7045 no . .
C43 H45A 2.7527 no . .
C43 H45B 2.7236 no . .
C44 H42A 2.7461 no . .
C44 H42B 2.7972 no . .
C44 H46A 2.7734 no . .
C44 H46B 2.7705 no . .
C45 H43A 2.7379 no . .
C45 H43B 2.7376 no . .
C45 H47A 2.7450 no . .
C45 H47B 2.7279 no . .
C46 H44A 2.7907 no . .
C46 H44B 2.7626 no . .
C46 H48A 2.7454 no . .
C46 H48B 2.7510 no . .
C47 H45A 2.7333 no . .
C47 H45B 2.7363 no . .
C47 H49A 2.7405 no . .
C47 H49B 2.7515 no . .
C48 H46A 2.7421 no . .
C48 H46B 2.7586 no . .
C48 H50A 2.7526 no . .
C48 H50B 2.7515 no . .
C49 H47A 2.7395 no . .
C49 H47B 2.7451 no . .
C49 H51A 2.7631 no . .
C49 H51B 2.7543 no . .
C50 H48A 2.7577 no . .
C50 H48B 2.7466 no . .
C50 H52A 2.7407 no . .
C50 H52B 2.7238 no . .
C51 H49A 2.7603 no . .
C51 H49B 2.7590 no . .
C51 H53A 2.7950 no . .
C51 H53B 2.7453 no . .
C52 H50A 2.7334 no . .
C52 H50B 2.7423 no . .
C52 H54A 2.7458 no . .
C52 H54B 2.7177 no . .
C53 H51A 2.7737 no . .
C53 H51B 2.7572 no . .
C53 H55A 2.7428 no . .
C53 H55B 3.4104 no . .
C53 H56A 2.8820 no . .
C53 H56B 3.5246 no . .
C54 H52A 2.7596 no . .
C54 H52B 2.7082 no . .
C54 H56A 2.7415 no . .
C54 H56B 2.7424 no . .
C54 H56C 3.3807 no . .
C55 H53A 2.7932 no . .
C55 H53B 2.7659 no . .
C56 H53A 2.8912 no . .
C56 H53B 3.5023 no . .
C56 H54A 2.6879 no . .
C56 H54B 3.3710 no . .
C57 H59A 2.5084 no . .
C57 H59B 3.2479 no . .
C57 H60B 3.4831 no . .
C57 H61A 3.2570 no . .
C57 H61B 2.7185 no . .
C57 H62A 2.8596 no . .
C58 H59A 2.8372 no . .
C58 H60A 3.2996 no . .
C58 H60B 2.7302 no . .
C58 H61B 3.5102 no . .
C58 H62A 2.5779 no . .
C58 H62B 3.3149 no . .
C58 H63A 2.5293 no . .
C58 H63B 2.6517 no . .
C59 H57A 3.2448 no . .
C59 H57B 2.6851 no . .
C59 H58A 2.8492 no . .
C59 H61A 2.5120 no . .
C59 H61B 3.2502 no . .
C59 H62B 3.5152 no . .
C60 H57B 3.4865 no . .
C60 H58A 2.5592 no . .
C60 H58B 3.3013 no . .
C60 H61A 2.8372 no . .
C60 H62A 3.3119 no . .
C60 H62B 2.7634 no . .
C60 H63A 2.7855 no . .
C60 H63B 3.3683 no . .
C60 H64A 2.7441 no . .
C60 H64B 3.3211 no . .
C61 H57A 2.5361 no . .
C61 H57B 3.2619 no . .
C61 H58B 3.5037 no . .
C61 H59A 3.2493 no . .
C61 H59B 2.6935 no . .
C61 H60A 2.8629 no . .
C62 H57A 2.8512 no . .
C62 H58A 3.3098 no . .
C62 H58B 2.7509 no . .
C62 H59B 3.5074 no . .
C62 H60A 2.5890 no . .
C62 H60B 3.3173 no . .
C62 H63A 3.3520 no . .
C62 H63B 2.6548 no . .
C62 H64A 3.5470 no . .
C62 H64B 2.8765 no . .
C63 H58A 2.7160 no . .
C63 H58B 2.5343 no . .
C63 H60A 2.8573 no . .
C63 H60B 2.6499 no . .
C63 H62A 2.7829 no . .
C63 H62B 2.6816 no . .
C63 H65A 2.5680 no . .
C63 H65B 3.3203 no . .
C63 H66A 2.9446 no . .
C64 H60A 2.8768 no . .
C64 H60B 3.1340 no . .
C64 H62A 3.5993 no . .
C64 H62B 2.8288 no . .
C64 H66A 2.8173 no . .
C64 H66B 2.8096 no . .
C65 H63A 2.6583 no . .
C65 H63B 2.6458 no . .
C65 H67A 2.7163 no . .
C65 H67B 2.7487 no . .
C66 H63A 3.5574 no . .
C66 H63B 2.8760 no . .
C66 H64A 3.4299 no . .
C66 H64B 2.7311 no . .
C66 H68A 2.7592 no . .
C66 H68B 2.7476 no . .
C67 H65A 2.7273 no . .
C67 H65B 2.7194 no . .
C67 H69A 2.7373 no . .
C67 H69B 2.7297 no . .
C68 H66A 2.7754 no . .
C68 H66B 2.7439 no . .
C68 H70A 2.7638 no . .
C68 H70B 2.7630 no . .
C69 H67A 2.7415 no . .
C69 H67B 2.7297 no . .
C69 H71A 2.7332 no . .
C69 H71B 2.7470 no . .
C70 H68A 2.7591 no . .
C70 H68B 2.7665 no . .
C70 H72A 2.7398 no . .
C70 H72B 2.7466 no . .
C71 H69A 2.7366 no . .
C71 H69B 2.7357 no . .
C71 H73A 2.7546 no . .
C71 H73B 2.7398 no . .
C72 H70A 2.7323 no . .
C72 H70B 2.7462 no . .
C72 H74A 2.7505 no . .
C72 H74B 2.7516 no . .
C73 H71A 2.7483 no . .
C73 H71B 2.7416 no . .
C73 H75A 2.7300 no . .
C73 H75B 2.7489 no . .
C74 H72A 2.7626 no . .
C74 H72B 2.7479 no . .
C74 H76A 2.7371 no . .
C74 H76B 2.7397 no . .
C75 H73A 2.7425 no . .
C75 H73B 2.7418 no . .
C75 H77A 2.7331 no . .
C75 H77B 2.7677 no . .
C76 H74A 2.7285 no . .
C76 H74B 2.7474 no . .
C76 H78A 2.7340 no . .
C76 H78B 2.7355 no . .
C77 H75A 2.7496 no . .
C77 H75B 2.7523 no . .
C77 H79A 2.7534 no . .
C77 H79B 2.7364 no . .
C78 H76A 2.7168 no . .
C78 H76B 2.7517 no . .
C78 H80A 2.7287 no . .
C78 H80B 2.7258 no . .
C78 H80C 3.3672 no . .
C79 H77A 2.7414 no . .
C79 H77B 2.7429 no . .
C80 H78A 2.7025 no . .
C80 H78B 2.7198 no . .
C81 H83A 2.6286 no . .
C81 H83B 3.2518 no . .
C81 H84B 3.0434 no . .
C81 H85A 3.2684 no . .
C81 H85B 2.5940 no . .
C81 H86A 3.3455 no . .
C82 H83A 3.3601 no . .
C82 H84A 3.3284 no . .
C82 H84B 2.6305 no . .
C82 H85B 3.0728 no . .
C82 H86A 2.6749 no . .
C82 H86B 3.3155 no . .
C82 H87A 2.6250 no . .
C82 H87B 3.3382 no . .
C82 H88B 2.8557 no . .
C83 H81A 3.2474 no . .
C83 H81B 2.5399 no . .
C83 H82A 3.3756 no . .
C83 H85A 2.6237 no . .
C83 H85B 3.2507 no . .
C83 H86B 3.1167 no . .
C84 H81B 3.0197 no . .
C84 H82A 2.7176 no . .
C84 H82B 3.3280 no . .
C84 H85A 3.3217 no . .
C84 H86A 3.3374 no . .
C84 H86B 2.6597 no . .
C84 H87A 2.6678 no . .
C84 H87B 2.5256 no . .
C85 H81A 2.6747 no . .
C85 H81B 3.2654 no . .
C85 H82B 3.0580 no . .
C85 H83A 3.2514 no . .
C85 H83B 2.5573 no . .
C85 H84A 3.3441 no . .
C86 H81A 3.3703 no . .
C86 H82A 3.3113 no . .
C86 H82B 2.6014 no . .
C86 H83B 3.0890 no . .
C86 H84A 2.7253 no . .
C86 H84B 3.3309 no . .
C86 H87A 3.3391 no . .
C86 H87B 2.7770 no . .
C86 H88A 2.7845 no . .
C86 H88B 3.1553 no . .
C87 H82A 2.6456 no . .
C87 H82B 2.7831 no . .
C87 H84A 2.5991 no . .
C87 H84B 2.6678 no . .
C87 H86A 2.7065 no . .
C87 H86B 2.7180 no . .
C87 H89A 2.6149 no . .
C87 H89B 2.7153 no . .
C88 H82A 3.4145 no . .
C88 H82B 2.9582 no . .
C88 H86A 2.6658 no . .
C88 H86B 3.2551 no . .
C88 H90A 2.8332 no . .
C88 H90B 2.6452 no . .
C89 H87A 2.5764 no . .
C89 H87B 2.7214 no . .
C89 H91A 2.7853 no . .
C89 H91B 2.6551 no . .
C90 H88A 2.7066 no . .
C90 H88B 2.8011 no . .
C90 H92A 2.6919 no . .
C90 H92B 2.7902 no . .
C91 H89A 2.8201 no . .
C91 H89B 2.6316 no . .
C91 H93A 2.7749 no . .
C91 H93B 2.7182 no . .
C92 H90A 2.6836 no . .
C92 H90B 2.8120 no . .
C92 H94A 2.7107 no . .
C92 H94B 2.7580 no . .
C93 H91A 2.6972 no . .
C93 H91B 2.7951 no . .
C93 H95A 2.7337 no . .
C93 H95B 2.7659 no . .
C94 H92A 2.7620 no . .
C94 H92B 2.7047 no . .
C94 H96A 2.7449 no . .
C94 H96B 2.7210 no . .
C95 H93A 2.7317 no . .
C95 H93B 2.7782 no . .
C95 H97A 2.7677 no . .
C95 H97B 2.7359 no . .
C96 H94A 2.7515 no . .
C96 H94B 2.7194 no . .
C96 H98A 2.7468 no . .
C96 H98B 2.7329 no . .
C97 H95A 2.7585 no . .
C97 H95B 2.7350 no . .
C97 H99A 2.7697 no . .
C97 H99B 2.7598 no . .
C98 H10A 2.6981 no . .
C98 H10B 2.7337 no . .
C98 H96A 2.7214 no . .
C98 H96B 2.7540 no . .
C99 H10C 2.7879 no . .
C99 H10D 2.7490 no . .
C99 H97A 2.7705 no . .
C99 H97B 2.7571 no . .
C100 H10E 2.6835 no . .
C100 H10F 2.7479 no . .
C100 H98A 2.7115 no . .
C100 H98B 2.7216 no . .
C101 H10G 2.7660 no . .
C101 H10H 2.7438 no . .
C101 H99A 2.7475 no . .
C101 H99B 2.7822 no . .
C102 H10A 2.7416 no . .
C102 H10B 2.7016 no . .
C102 H10I 2.7331 no . .
C102 H10J 2.7327 no . .
C102 H10K 3.3697 no . .
C103 H10C 2.7230 no . .
C103 H10D 2.7850 no . .
C104 H10E 2.6997 no . .
C104 H10F 2.7225 no . .
H9A H10L 2.6526 no . .
H9A H10M 2.2085 no . .
H9A H11A 3.4566 no . .
H9A H13A 3.4594 no . .
H9A H13B 2.3508 no . .
H9B H10L 2.2056 no . .
H9B H10M 2.7779 no . .
H9B H11A 2.3601 no . .
H9B H11B 3.4361 no . .
H9B H12B 2.8975 no . .
H9B H13B 3.4191 no . .
H10A H10C 2.3693 no . .
H10A H10D 2.8710 no . .
H10A H10E 2.5118 no . .
H10A H10F 3.0645 no . .
H10A H98A 2.9488 no . .
H10A H98B 2.5073 no . .
H10A H99A 2.3861 no . .
H10A H99B 2.8599 no . .
H10B H10C 2.8706 no . .
H10B H10D 2.4010 no . .
H10B H10E 2.9039 no . .
H10B H10F 2.5379 no . .
H10B H98A 2.5345 no . .
H10B H98B 3.0189 no . .
H10B H99A 2.8600 no . .
H10B H99B 2.3578 no . .
H10C H10E 2.3911 no . .
H10C H10F 2.8540 no . .
H10C H10G 3.0058 no . .
H10C H10H 2.5366 no . .
H10C H99A 2.5964 no . .
H10C H99B 3.1029 no . .
H10D H10E 2.8536 no . .
H10D H10F 2.3401 no . .
H10D H10G 2.6272 no . .
H10D H10H 3.0674 no . .
H10D H99A 2.9891 no . .
H10D H99B 2.5920 no . .
H10E H10G 2.8590 no . .
H10E H10H 2.3797 no . .
H10E H10I 2.5287 no . .
H10E H10J 2.9837 no . .
H10E H10K 3.5909 no . .
H10F H10G 2.3613 no . .
H10F H10H 2.8589 no . .
H10F H10I 3.0194 no . .
H10F H10J 2.5525 no . .
H10G H10I 2.8593 no . .
H10G H10J 2.3696 no . .
H10G H10K 2.3552 no . .
H10H H10I 2.3692 no . .
H10H H10J 2.8591 no . .
H10H H10K 2.3555 no . .
H10L H12A 3.5924 no . .
H10L H12B 2.5109 no . .
H10L H14A 3.5852 no . .
H10L H15A 2.5730 no . .
H10L H15B 3.5863 no . .
H10L H16B 2.6383 no . .
H10M H12B 3.5582 no . .
H10M H13B 2.8213 no . .
H10M H14A 2.5021 no . .
H10M H14B 3.5475 no . .
H10M H15A 3.2232 no . .
H10M H16A 2.8107 no . .
H10M H16B 2.3045 no . .
H11A H12A 2.6690 no . .
H11A H12B 2.2117 no . .
H11A H13A 3.5369 no . .
H11B H12A 2.2091 no . .
H11B H12B 2.7743 no . .
H11B H13A 2.4827 no . .
H11B H13B 3.4960 no . .
H11B H14B 2.9111 no . .
H12A H14A 3.5688 no . .
H12A H14B 2.4753 no . .
H12A H15A 2.7055 no . .
H12A H15B 2.4504 no . .
H12B H14B 3.5376 no . .
H12B H15A 2.4017 no . .
H12B H15B 3.0733 no . .
H13A H14A 2.6529 no . .
H13A H14B 2.2275 no . .
H13B H14A 2.2240 no . .
H13B H14B 2.7990 no . .
H14A H15B 2.8227 no . .
H14A H16A 2.2440 no . .
H14A H16B 3.2002 no . .
H14B H15A 3.5677 no . .
H14B H15B 2.4940 no . .
H14B H16A 3.2518 no . .
H15A H16A 2.8577 no . .
H15A H16B 2.3591 no . .
H15A H17A 2.4197 no . .
H15A H17B 3.5179 no . .
H15A H18A 3.1351 no . .
H15B H16A 2.3770 no . .
H15B H16B 2.8574 no . .
H15B H17A 2.8275 no . .
H15B H17B 3.5909 no . .
H15B H18A 2.1798 no . .
H15B H18B 3.1326 no . .
H16A H17A 2.8798 no . .
H16A H17B 2.4527 no . .
H16A H18A 2.9314 no . .
H16A H18B 2.5431 no . .
H16B H17A 2.4432 no . .
H16B H17B 2.3165 no . .
H17A H18A 2.3824 no . .
H17A H18B 2.8620 no . .
H17A H19A 2.5614 no . .
H17A H19B 2.9878 no . .
H17B H18A 2.8621 no . .
H17B H18B 2.3663 no . .
H17B H19A 3.0495 no . .
H17B H19B 2.5608 no . .
H18A H19A 2.3691 no . .
H18A H19B 2.8648 no . .
H18A H20A 2.5179 no . .
H18A H20B 3.0571 no . .
H18B H19A 2.8648 no . .
H18B H19B 2.3855 no . .
H18B H20A 2.9366 no . .
H18B H20B 2.5578 no . .
H19A H20A 2.3959 no . .
H19A H20B 2.8599 no . .
H19A H21A 2.5656 no . .
H19A H21B 2.9956 no . .
H19B H20A 2.8597 no . .
H19B H20B 2.3496 no . .
H19B H21A 3.0937 no . .
H19B H21B 2.6189 no . .
H20A H21A 2.3736 no . .
H20A H21B 2.8641 no . .
H20A H22A 2.9995 no . .
H20A H22B 2.5110 no . .
H20B H21A 2.8642 no . .
H20B H21B 2.3794 no . .
H20B H22A 2.5223 no . .
H20B H22B 2.9617 no . .
H21A H22A 2.8632 no . .
H21A H22B 2.3822 no . .
H21A H23A 3.0281 no . .
H21A H23B 2.5638 no . .
H21B H22A 2.3682 no . .
H21B H22B 2.8630 no . .
H21B H23A 2.5922 no . .
H21B H23B 3.0395 no . .
H22A H23A 2.3644 no . .
H22A H23B 2.8571 no . .
H22A H24A 2.5543 no . .
H22A H24B 3.0060 no . .
H22B H23A 2.8572 no . .
H22B H23B 2.3723 no . .
H22B H24A 3.0034 no . .
H22B H24B 2.5352 no . .
H23A H24A 2.3764 no . .
H23A H24B 2.8667 no . .
H23A H25A 2.5879 no . .
H23A H25B 3.0124 no . .
H23B H24A 2.8665 no . .
H23B H24B 2.3829 no . .
H23B H25A 3.0399 no . .
H23B H25B 2.5511 no . .
H24A H25A 2.3583 no . .
H24A H25B 2.8575 no . .
H24A H26A 2.5574 no . .
H24A H26B 3.0358 no . .
H24B H25A 2.8574 no . .
H24B H25B 2.3793 no . .
H24B H26A 2.9796 no . .
H24B H26B 2.5396 no . .
H25A H26A 2.3868 no . .
H25A H26B 2.8690 no . .
H25A H27A 2.9940 no . .
H25A H27B 2.5762 no . .
H25B H26A 2.8692 no . .
H25B H26B 2.3784 no . .
H25B H27A 2.5570 no . .
H25B H27B 3.0527 no . .
H26A H27A 2.8590 no . .
H26A H27B 2.3597 no . .
H26A H28A 3.0435 no . .
H26A H28B 2.5520 no . .
H26B H27A 2.3820 no . .
H26B H27B 2.8592 no . .
H26B H28A 2.5435 no . .
H26B H28B 2.9703 no . .
H27A H28A 2.3627 no . .
H27A H28B 2.8591 no . .
H27A H29A 3.0491 no . .
H27A H29B 2.5482 no . .
H27B H28A 2.8591 no . .
H27B H28B 2.3786 no . .
H27B H29A 2.5579 no . .
H27B H29B 2.9739 no . .
H28A H29A 2.8613 no . .
H28A H29B 2.3853 no . .
H28A H30A 2.5450 no . .
H28A H30B 2.9642 no . .
H28B H29A 2.3617 no . .
H28B H29B 2.8615 no . .
H28B H30A 3.0480 no . .
H28B H30B 2.5493 no . .
H29A H30A 2.8615 no . .
H29A H30B 2.3838 no . .
H29A H31A 2.9900 no . .
H29A H31B 2.5748 no . .
H29B H30A 2.3636 no . .
H29B H30B 2.8615 no . .
H29B H31A 2.5733 no . .
H29B H31B 3.0692 no . .
H30A H31A 2.3894 no . .
H30A H31B 2.8659 no . .
H30A H32A 2.5454 no . .
H30A H32B 2.9897 no . .
H30B H31A 2.8660 no . .
H30B H31B 2.3680 no . .
H30B H32A 3.0400 no . .
H30B H32B 2.5670 no . .
H31A H32A 2.3730 no . .
H31A H32B 2.8639 no . .
H31A H32C 2.3634 no . .
H31B H32A 2.8639 no . .
H31B H32B 2.3774 no . .
H31B H32C 2.3587 no . .
H33A H34A 2.7780 no . .
H33A H34B 2.2075 no . .
H33A H35A 3.4929 no . .
H33A H37A 3.4813 no . .
H33A H37B 2.4164 no . .
H33A H38A 2.9241 no . .
H33B H34A 2.2080 no . .
H33B H34B 2.6552 no . .
H33B H35A 2.4397 no . .
H33B H35B 3.5235 no . .
H33B H37B 3.5084 no . .
H34A H35A 2.8811 no . .
H34A H36A 3.5516 no . .
H34A H36B 2.5088 no . .
H34A H38A 3.5572 no . .
H34A H39A 3.0237 no . .
H34A H39B 2.4333 no . .
H34B H36B 3.5844 no . .
H34B H38A 2.5055 no . .
H34B H38B 3.5876 no . .
H34B H39A 2.3749 no . .
H34B H39B 2.7294 no . .
H35A H36A 2.7996 no . .
H35A H36B 2.2318 no . .
H35A H37A 3.5028 no . .
H35B H36A 2.2336 no . .
H35B H36B 2.6724 no . .
H35B H37A 2.4567 no . .
H35B H37B 3.5352 no . .
H36A H37A 2.9171 no . .
H36A H38A 3.5340 no . .
H36A H38B 2.4724 no . .
H36A H39B 3.1840 no . .
H36A H40A 2.4315 no . .
H36A H40B 2.8802 no . .
H36B H38B 3.5685 no . .
H36B H39A 3.5661 no . .
H36B H39B 2.5213 no . .
H36B H40A 2.7808 no . .
H37A H38A 2.7877 no . .
H37A H38B 2.2230 no . .
H37B H38A 2.2247 no . .
H37B H38B 2.6760 no . .
H38A H39A 2.5037 no . .
H38A H39B 3.5829 no . .
H38A H40B 3.1512 no . .
H38B H39A 2.9080 no . .
H38B H40A 3.2017 no . .
H38B H40B 2.2169 no . .
H39A H40A 2.8646 no . .
H39A H40B 2.4134 no . .
H39A H41A 2.8816 no . .
H39A H41B 2.3051 no . .
H39B H40A 2.3458 no . .
H39B H40B 2.8667 no . .
H39B H41A 2.4993 no . .
H39B H41B 2.8839 no . .
H40A H41A 2.3612 no . .
H40A H41B 2.8780 no . .
H40A H42A 3.1163 no . .
H40A H42B 2.6756 no . .
H40B H41A 2.8796 no . .
H40B H41B 2.4275 no . .
H40B H42A 2.5628 no . .
H40B H42B 3.0223 no . .
H41A H42A 2.8675 no . .
H41A H42B 2.3713 no . .
H41A H43A 2.9561 no . .
H41A H43B 2.5562 no . .
H41B H42A 2.3887 no . .
H41B H42B 2.8671 no . .
H41B H43A 2.4761 no . .
H41B H43B 3.0037 no . .
H42A H43A 2.3962 no . .
H42A H43B 2.8626 no . .
H42A H44A 3.0113 no . .
H42A H44B 2.5720 no . .
H42B H43A 2.8621 no . .
H42B H43B 2.3542 no . .
H42B H44A 2.6265 no . .
H42B H44B 3.0911 no . .
H43A H44A 2.8675 no . .
H43A H44B 2.3805 no . .
H43A H45A 3.0263 no . .
H43A H45B 2.5287 no . .
H43B H44A 2.3811 no . .
H43B H44B 2.8674 no . .
H43B H45A 2.5594 no . .
H43B H45B 2.9806 no . .
H44A H45A 2.3722 no . .
H44A H45B 2.8696 no . .
H44A H46A 3.0760 no . .
H44A H46B 2.6134 no . .
H44B H45A 2.8697 no . .
H44B H45B 2.3954 no . .
H44B H46A 2.5862 no . .
H44B H46B 3.0276 no . .
H45A H46A 2.8620 no . .
H45A H46B 2.3756 no . .
H45A H47A 2.5525 no . .
H45A H47B 2.9891 no . .
H45B H46A 2.3732 no . .
H45B H46B 2.8619 no . .
H45B H47A 3.0202 no . .
H45B H47B 2.5377 no . .
H46A H47A 2.8604 no . .
H46A H47B 2.3791 no . .
H46A H48A 3.0074 no . .
H46A H48B 2.5619 no . .
H46B H47A 2.3653 no . .
H46B H47B 2.8601 no . .
H46B H48A 2.5738 no . .
H46B H48B 3.0417 no . .
H47A H48A 2.3721 no . .
H47A H48B 2.8583 no . .
H47A H49A 3.0038 no . .
H47A H49B 2.5616 no . .
H47B H48A 2.8582 no . .
H47B H48B 2.3675 no . .
H47B H49A 2.5557 no . .
H47B H49B 3.0294 no . .
H48A H49A 2.8640 no . .
H48A H49B 2.3719 no . .
H48A H50A 3.0329 no . .
H48A H50B 2.5721 no . .
H48B H49A 2.3811 no . .
H48B H49B 2.8639 no . .
H48B H50A 2.5614 no . .
H48B H50B 3.0142 no . .
H49A H50A 2.3805 no . .
H49A H50B 2.8676 no . .
H49A H51A 3.0407 no . .
H49A H51B 2.5735 no . .
H49B H50A 2.8674 no . .
H49B H50B 2.3814 no . .
H49B H51A 2.5818 no . .
H49B H51B 3.0252 no . .
H50A H51A 2.8627 no . .
H50A H51B 2.3787 no . .
H50A H52A 3.0108 no . .
H50A H52B 2.5313 no . .
H50B H51A 2.3714 no . .
H50B H51B 2.8627 no . .
H50B H52A 2.5587 no . .
H50B H52B 2.9985 no . .
H51A H52A 2.3603 no . .
H51A H52B 2.8556 no . .
H51A H53A 2.6288 no . .
H51A H53B 3.0197 no . .
H51B H52A 2.8557 no . .
H51B H52B 2.3740 no . .
H51B H53A 3.0718 no . .
H51B H53B 2.5576 no . .
H52A H53A 2.3572 no . .
H52A H53B 2.8641 no . .
H52A H54A 2.5806 no . .
H52A H54B 3.0161 no . .
H52B H53A 2.8638 no . .
H52B H53B 2.3987 no . .
H52B H54A 2.9800 no . .
H52B H54B 2.4957 no . .
H53A H54A 2.3622 no . .
H53A H54B 2.8609 no . .
H53A H55A 3.0187 no . .
H53A H56A 2.3412 no . .
H53A H56B 3.1774 no . .
H53B H54A 2.8610 no . .
H53B H54B 2.3849 no . .
H53B H55A 2.5533 no . .
H53B H56A 3.1427 no . .
H54A H55A 2.8664 no . .
H54A H55B 2.4103 no . .
H54A H56A 2.9559 no . .
H54A H56B 2.5172 no . .
H54A H56C 3.5862 no . .
H54B H55A 2.4157 no . .
H54B H55B 2.3009 no . .
H54B H56B 3.5834 no . .
H55A H56A 2.3621 no . .
H55A H56B 2.8525 no . .
H55A H56C 2.3463 no . .
H55B H56A 2.8526 no . .
H55B H56B 2.3614 no . .
H55B H56C 2.3471 no . .
H57A H58A 2.8083 no . .
H57A H58B 2.2242 no . .
H57A H59A 3.4634 no . .
H57A H61A 3.4904 no . .
H57A H61B 2.4870 no . .
H57A H62A 2.6664 no . .
H57B H58A 2.2265 no . .
H57B H58B 2.6203 no . .
H57B H59A 2.4375 no . .
H57B H59B 3.5179 no . .
H57B H61B 3.5480 no . .
H58A H59A 2.6564 no . .
H58A H60A 3.5164 no . .
H58A H60B 2.4885 no . .
H58A H62A 3.5336 no . .
H58A H63A 2.4393 no . .
H58A H63B 3.0905 no . .
H58B H60B 3.5709 no . .
H58B H62A 2.5173 no . .
H58B H62B 3.5911 no . .
H58B H63A 2.6381 no . .
H58B H63B 2.3732 no . .
H59A H60A 2.8203 no . .
H59A H60B 2.2402 no . .
H59A H61A 3.4677 no . .
H59B H60A 2.2424 no . .
H59B H60B 2.6367 no . .
H59B H61A 2.4464 no . .
H59B H61B 3.5203 no . .
H60A H61A 2.6618 no . .
H60A H62A 3.5442 no . .
H60A H62B 2.5379 no . .
H60A H63A 3.2692 no . .
H60A H64A 2.4239 no . .
H60A H64B 2.9572 no . .
H60B H63A 2.5486 no . .
H60B H63B 3.5770 no . .
H60B H64A 2.6662 no . .
H61A H62A 2.8238 no . .
H61A H62B 2.2414 no . .
H61B H62A 2.2441 no . .
H61B H62B 2.6279 no . .
H62A H63B 2.5499 no . .
H62A H64B 3.2810 no . .
H62B H63B 2.8489 no . .
H62B H64A 3.1950 no . .
H62B H64B 2.2656 no . .
H63A H64A 2.3669 no . .
H63A H64B 2.8609 no . .
H63A H65A 2.3532 no . .
H63A H65B 3.4635 no . .
H63A H66A 3.2778 no . .
H63B H64A 2.8607 no . .
H63B H64B 2.3762 no . .
H63B H65A 2.7570 no . .
H63B H65B 3.5862 no . .
H63B H66A 2.3283 no . .
H63B H66B 3.2610 no . .
H64A H65A 2.4593 no . .
H64A H65B 2.2792 no . .
H64B H65A 2.8659 no . .
H64B H65B 2.4761 no . .
H64B H66A 2.9592 no . .
H64B H66B 2.5705 no . .
H65A H66A 2.3834 no . .
H65A H66B 2.8719 no . .
H65A H67A 2.9715 no . .
H65A H67B 2.5501 no . .
H65B H66A 2.8720 no . .
H65B H66B 2.3895 no . .
H65B H67A 2.5070 no . .
H65B H67B 3.0090 no . .
H66A H67A 2.8708 no . .
H66A H67B 2.3718 no . .
H66A H68A 3.0673 no . .
H66A H68B 2.5894 no . .
H66B H67A 2.3971 no . .
H66B H67B 2.8708 no . .
H66B H68A 2.5681 no . .
H66B H68B 3.0007 no . .
H67A H68A 2.3716 no . .
H67A H68B 2.8639 no . .
H67A H69A 3.0196 no . .
H67A H69B 2.5470 no . .
H67B H68A 2.8640 no . .
H67B H68B 2.3810 no . .
H67B H69A 2.5424 no . .
H67B H69B 2.9897 no . .
H68A H69A 2.8642 no . .
H68A H69B 2.3798 no . .
H68A H70A 3.0347 no . .
H68A H70B 2.5809 no . .
H68B H69A 2.3735 no . .
H68B H69B 2.8640 no . .
H68B H70A 2.5898 no . .
H68B H70B 3.0451 no . .
H69A H70A 2.3792 no . .
H69A H70B 2.8665 no . .
H69A H71A 2.5434 no . .
H69A H71B 3.0209 no . .
H69B H70A 2.8663 no . .
H69B H70B 2.3797 no . .
H69B H71A 2.9984 no . .
H69B H71B 2.5572 no . .
H70A H71A 2.3813 no . .
H70A H71B 2.8637 no . .
H70A H72A 2.9999 no . .
H70A H72B 2.5533 no . .
H70B H71A 2.8639 no . .
H70B H71B 2.3704 no . .
H70B H72A 2.5609 no . .
H70B H72B 3.0318 no . .
H71A H72A 2.8703 no . .
H71A H72B 2.3810 no . .
H71A H73A 3.0346 no . .
H71A H73B 2.5555 no . .
H71B H72A 2.3862 no . .
H71B H72B 2.8705 no . .
H71B H73A 2.5641 no . .
H71B H73B 3.0015 no . .
H72A H73A 2.3858 no . .
H72A H73B 2.8770 no . .
H72A H74A 3.0370 no . .
H72A H74B 2.5780 no . .
H72B H73A 2.8771 no . .
H72B H73B 2.3975 no . .
H72B H74A 2.5611 no . .
H72B H74B 3.0160 no . .
H73A H74A 2.8698 no . .
H73A H74B 2.3829 no . .
H73A H75A 3.0012 no . .
H73A H75B 2.5669 no . .
H73B H74A 2.3835 no . .
H73B H74B 2.8701 no . .
H73B H75A 2.5458 no . .
H73B H75B 3.0291 no . .
H74A H75A 2.3816 no . .
H74A H75B 2.8621 no . .
H74A H76A 2.5403 no . .
H74A H76B 2.9986 no . .
H74B H75A 2.8622 no . .
H74B H75B 2.3663 no . .
H74B H76A 3.0238 no . .
H74B H76B 2.5634 no . .
H75A H76A 2.3834 no . .
H75A H76B 2.8689 no . .
H75A H77A 2.5492 no . .
H75A H77B 3.0506 no . .
H75B H76A 2.8692 no . .
H75B H76B 2.3812 no . .
H75B H77A 3.0012 no . .
H75B H77B 2.5893 no . .
H76A H77A 2.3917 no . .
H76A H77B 2.8648 no . .
H76A H78A 2.5272 no . .
H76A H78B 2.9807 no . .
H76B H77A 2.8648 no . .
H76B H77B 2.3634 no . .
H76B H78A 3.0323 no . .
H76B H78B 2.5663 no . .
H77A H78A 2.3789 no . .
H77A H78B 2.8657 no . .
H77A H79A 3.0334 no . .
H77A H79B 2.5532 no . .
H77B H78A 2.8658 no . .
H77B H78B 2.3776 no . .
H77B H79A 2.5732 no . .
H77B H79B 3.0094 no . .
H78A H79A 2.8631 no . .
H78A H79B 2.3816 no . .
H78A H80A 2.9894 no . .
H78A H80B 2.5281 no . .
H78A H80C 3.5931 no . .
H78B H79A 2.3678 no . .
H78B H79B 2.8630 no . .
H78B H80A 2.5495 no . .
H78B H80B 3.0117 no . .
H79A H80A 2.3691 no . .
H79A H80B 2.8597 no . .
H79A H80C 2.3578 no . .
H79B H80A 2.8598 no . .
H79B H80B 2.3710 no . .
H79B H80C 2.3558 no . .
H81A H82A 2.6736 no . .
H81A H82B 2.2129 no . .
H81A H83A 3.4905 no . .
H81A H85A 3.5470 no . .
H81A H85B 2.4765 no . .
H81A H86A 3.5567 no . .
H81B H82A 2.2115 no . .
H81B H82B 2.7746 no . .
H81B H83A 2.3924 no . .
H81B H83B 3.4730 no . .
H81B H84B 2.9773 no . .
H81B H85B 3.5217 no . .
H82A H83A 3.5775 no . .
H82A H84A 3.5937 no . .
H82A H84B 2.5093 no . .
H82A H86A 3.5496 no . .
H82A H87A 2.3780 no . .
H82A H87B 3.5025 no . .
H82A H88B 3.0785 no . .
H82B H84B 3.5674 no . .
H82B H85B 3.0326 no . .
H82B H86A 2.4475 no . .
H82B H86B 3.5345 no . .
H82B H87A 2.9988 no . .
H82B H88A 3.3842 no . .
H82B H88B 2.3644 no . .
H83A H84A 2.6826 no . .
H83A H84B 2.2119 no . .
H83A H85A 3.4966 no . .
H83B H84A 2.2114 no . .
H83B H84B 2.7691 no . .
H83B H85A 2.4005 no . .
H83B H85B 3.4806 no . .
H83B H86B 3.0861 no . .
H84A H85A 3.5211 no . .
H84A H86B 2.5374 no . .
H84A H87A 2.9333 no . .
H84A H87B 2.2845 no . .
H84B H86B 3.5863 no . .
H84B H87A 2.5089 no . .
H84B H87B 2.8223 no . .
H85A H86A 2.7031 no . .
H85A H86B 2.2205 no . .
H85B H86A 2.2196 no . .
H85B H86B 2.7674 no . .
H86A H87A 3.5678 no . .
H86A H87B 3.1119 no . .
H86A H88A 2.3018 no . .
H86A H88B 2.6534 no . .
H86B H87B 2.6267 no . .
H86B H88A 2.8526 no . .
H87A H88A 2.8600 no . .
H87A H88B 2.4337 no . .
H87A H89A 2.7229 no . .
H87A H89B 2.4290 no . .
H87B H88A 2.3249 no . .
H87B H88B 2.8627 no . .
H87B H89A 2.4748 no . .
H87B H89B 3.0942 no . .
H88A H89A 2.4271 no . .
H88A H89B 2.8748 no . .
H88A H90A 2.6427 no . .
H88A H90B 2.8067 no . .
H88B H89A 2.8737 no . .
H88B H89B 2.3524 no . .
H88B H90A 3.2394 no . .
H88B H90B 2.5450 no . .
H89A H90A 2.3030 no . .
H89A H90B 2.8551 no . .
H89A H91A 3.2304 no . .
H89A H91B 2.5906 no . .
H89B H90A 2.8548 no . .
H89B H90B 2.4526 no . .
H89B H91A 2.5286 no . .
H89B H91B 2.7409 no . .
H90A H91A 2.8589 no . .
H90A H91B 2.4279 no . .
H90A H92A 2.8395 no . .
H90A H92B 2.5591 no . .
H90B H91A 2.3241 no . .
H90B H91B 2.8588 no . .
H90B H92A 2.5918 no . .
H90B H92B 3.1900 no . .
H91A H92A 2.4149 no . .
H91A H92B 2.8595 no . .
H91A H93A 2.5486 no . .
H91A H93B 2.8994 no . .
H91B H92A 2.8596 no . .
H91B H92B 2.3349 no . .
H91B H93A 3.1392 no . .
H91B H93B 2.5926 no . .
H92A H93A 2.3487 no . .
H92A H93B 2.8593 no . .
H92A H94A 2.5526 no . .
H92A H94B 3.0842 no . .
H92B H93A 2.8593 no . .
H92B H93B 2.3949 no . .
H92B H94A 2.9227 no . .
H92B H94B 2.5417 no . .
H93A H94A 2.3979 no . .
H93A H94B 2.8655 no . .
H93A H95A 2.9660 no . .
H93A H95B 2.5650 no . .
H93B H94A 2.8653 no . .
H93B H94B 2.3599 no . .
H93B H95A 2.5805 no . .
H93B H95B 3.0879 no . .
H94A H95A 2.8583 no . .
H94A H95B 2.3571 no . .
H94A H96A 3.0495 no . .
H94A H96B 2.5521 no . .
H94B H95A 2.3833 no . .
H94B H95B 2.8583 no . .
H94B H96A 2.5431 no . .
H94B H96B 2.9627 no . .
H95A H96A 2.3551 no . .
H95A H96B 2.8536 no . .
H95A H97A 3.0685 no . .
H95A H97B 2.5653 no . .
H95B H96A 2.8538 no . .
H95B H96B 2.3744 no . .
H95B H97A 2.5743 no . .
H95B H97B 2.9823 no . .
H96A H97A 2.8614 no . .
H96A H97B 2.3869 no . .
H96A H98A 2.9931 no . .
H96A H98B 2.5234 no . .
H96B H97A 2.3607 no . .
H96B H97B 2.8614 no . .
H96B H98A 2.5732 no . .
H96B H98B 3.0219 no . .
H97A H98A 2.3760 no . .
H97A H98B 2.8682 no . .
H97A H99A 3.0605 no . .
H97A H99B 2.5902 no . .
H97B H98A 2.8682 no . .
H97B H98B 2.3873 no . .
H97B H99A 2.5862 no . .
H97B H99B 3.0241 no . .
H98A H99A 2.8622 no . .
H98A H99B 2.3780 no . .
H98B H99A 2.3702 no . .
H98B H99B 2.8622 no . .
Mn1 H32C 3.4868 no . 2_675
Mn1 H60A 3.3846 no . 2_675
Mn2 H34B 3.5465 no . 2_565
O1 H11B 3.2615 no . 2_666
O1 H13A 2.9383 no . 2_666
O1 H59A 2.8702 no . 2_575
O1 H81B 2.9876 no . 2_575
O1 H82A 2.4844 no . 2_575
O1 H82B 3.5617 no . 2_575
O2 H11A 3.2174 no . 2_766
O2 H11B 3.3898 no . 2_766
O2 H13A 3.0932 no . 2_666
O2 H13B 2.7803 no . 2_666
O2 H14A 2.9551 no . 2_666
O2 H59B 3.3878 no . 2_675
O2 H81A 3.0467 no . 2_675
O3 H13A 2.8594 no . 2_666
O3 H14B 3.0991 no . 2_666
O3 H81B 3.1053 no . 1_646
O3 H83A 3.2297 no . 1_646
O4 H11B 2.6527 no . .
O4 H12A 2.7576 no . .
O4 H83B 3.5770 no . 2_675
O4 H85A 3.1077 no . 2_675
O4 H85B 3.2996 no . 2_675
O5 H11B 3.5182 no . .
O5 H13A 2.7557 no . .
O5 H14B 3.5788 no . 2_666
O5 H81B 2.7330 no . 1_646
O5 H83A 3.3997 no . 1_646
O5 H85B 3.5138 no . 1_546
O6 H10H 3.5534 no . 2_566
O6 H12A 3.1702 no . 2_666
O6 H14B 2.6771 no . 2_666
O6 H15B 2.4737 no . 2_666
O6 H18A 2.9209 no . 2_666
O6 H83A 2.8311 no . 1_646
O6 H84B 2.7117 no . 1_646
O6 H85A 2.7642 no . 1_546
O6 H85B 3.2592 no . 1_546
O7 H9B 2.8226 no . 2_665
O7 H10L 3.3950 no . 2_665
O7 H37A 2.9550 no . 2_665
O7 H37B 3.4593 no . 2_665
O7 H57A 3.0902 no . 2_574
O7 H57B 3.5344 no . 2_574
O7 H61B 2.8801 no . 2_574
O8 H37A 2.8325 no . 2_665
O8 H37B 3.4005 no . 2_665
O8 H57A 2.8225 no . 2_574
O8 H61B 2.6592 no . 2_574
O8 H62A 3.5943 no . 2_574
O9 H33B 3.0571 no . 2_565
O9 H34A 3.4498 no . 2_565
O9 H35B 2.6636 no . 2_665
O9 H56B 2.7928 no . 1_455
O9 H57A 3.4974 no . .
O9 H58B 2.3969 no . .
O9 H62A 2.7674 no . .
O9 H63B 2.8208 no . .
O10 H9A 3.2287 no . 2_565
O10 H33B 3.4212 no . 1_464
O10 H37B 3.2540 no . 2_565
O10 H57A 3.2544 no . 2_474
O10 H57B 3.1169 no . 2_474
O10 H61A 3.1699 no . 2_574
O10 H61B 3.3163 no . 2_574
O10 H62B 3.3694 no . 2_574
O11 H33A 3.5998 no . 1_464
O11 H33A 3.5793 no . 2_565
O11 H33B 3.4538 no . 2_565
O11 H37B 3.5039 no . 2_565
O11 H61B 2.8447 no . 1_455
O11 H62A 2.9390 no . 1_455
O11 H62B 3.5166 no . 1_455
O12 H33A 3.1046 no . 1_464
O12 H33B 3.0444 no . 1_464
O12 H37B 3.2753 no . 2_565
O12 H57A 2.6380 no . 2_474
O12 H58B 3.3491 no . 2_474
N1 H31A 3.5325 no . 2_675
N1 H31B 2.9802 no . 2_675
N1 H32C 2.8522 no . 2_675
N1 H60A 2.8534 no . 2_675
N1 H64A 2.6416 no . 2_675
N1 H64B 3.5534 no . 2_675
N1 H86A 3.3306 no . 2_675
N1 H88B 3.3428 no . 2_675
N2 H32C 2.9753 no . 2_675
N2 H82A 3.2083 no . 2_575
N2 H84B 2.5136 no . 2_575
N2 H85A 3.4363 no . 2_675
N2 H85B 3.1001 no . 2_675
N2 H86A 2.9214 no . 2_675
N2 H86B 3.4572 no . 2_675
N2 H87A 2.9230 no . 2_575
N3 H31A 3.3006 no . 2_675
N3 H55B 2.9322 no . 2_675
N3 H58A 2.8750 no . 2_575
N3 H60B 2.4708 no . 2_575
N3 H63A 2.6681 no . 2_575
N3 H82A 3.1845 no . 2_575
N3 H82B 3.3806 no . 2_575
N3 H87A 3.2042 no . 2_575
N3 H88B 2.7480 no . 2_575
N3 H89B 2.6405 no . 2_575
N4 H9A 3.1554 no . 2_666
N4 H56C 3.0661 no . 2_675
N4 H57B 2.7863 no . 2_575
N4 H58A 2.7662 no . 2_575
N4 H58B 3.4846 no . 2_575
N4 H60A 3.2174 no . 2_675
N4 H61A 2.7841 no . 2_675
N4 H62B 2.7905 no . 2_675
N5 H13A 3.0582 no . 2_666
N5 H13B 2.9032 no . 2_666
N5 H59B 2.5109 no . 2_675
N5 H60A 3.2197 no . 2_675
N5 H81A 2.3973 no . 2_675
N5 H82B 3.0960 no . 2_675
N5 H85B 2.7312 no . 2_675
N6 H10M 3.4346 no . 2_565
N6 H16A 3.3719 no . 2_565
N6 H16B 2.6449 no . 2_565
N6 H17B 3.5311 no . 2_565
N6 H34B 3.2904 no . 2_565
N6 H38A 3.2733 no . 2_565
N6 H39A 2.6333 no . 2_565
N6 H79A 2.7860 no . 2_565
N6 H80C 3.1699 no . 2_565
N7 H10M 3.1817 no . 2_565
N7 H11A 2.9893 no . 2_665
N7 H12A 3.5959 no . 2_665
N7 H12B 2.7128 no . 2_665
N7 H13B 3.1035 no . 2_565
N7 H14A 2.5688 no . 2_565
N7 H16A 3.1298 no . 2_565
N8 H9A 2.9255 no . 2_565
N8 H10M 2.9547 no . 2_565
N8 H33A 2.8942 no . 2_565
N8 H34B 3.4447 no . 2_565
N8 H37B 2.8180 no . 2_565
N8 H38A 2.6226 no . 2_565
N8 H61A 3.3343 no . 2_574
N8 H61B 3.0355 no . 2_574
N9 H34A 3.4636 no . 2_565
N9 H34B 2.6688 no . 2_565
N9 H35B 2.7134 no . 2_665
N9 H36A 2.7151 no . 2_665
N9 H37A 2.6506 no . 2_665
N9 H38B 3.3936 no . 2_665
N9 H80C 2.7751 no . 2_565
N10 H10K 2.6461 no . 2_565
N10 H10L 2.5953 no . 2_665
N10 H12B 3.1644 no . 2_665
N10 H15A 2.4878 no . 2_665
N10 H16B 3.3972 no . 2_665
N10 H17A 3.5896 no . 2_665
N10 H38A 3.5131 no . 2_665
N10 H38B 2.4581 no . 2_665
N10 H40B 2.4722 no . 2_665
N10 H42A 3.5482 no . 2_665
N10 H79B 3.1068 no . 2_565
N11 H57B 3.2799 no . 1_646
N11 H59A 3.2789 no . 1_646
N15 H9B 3.1088 no . 1_464
N15 H11A 3.2133 no . 1_464
C1 H32C 2.7992 no . 2_675
C1 H82A 2.9819 no . 2_575
C1 H84B 3.2382 no . 2_575
C1 H85B 3.1186 no . 2_675
C1 H86A 2.9004 no . 2_675
C1 H87A 3.1171 no . 2_575
C2 H31A 3.3294 no . 2_675
C2 H32C 3.4382 no . 2_675
C2 H55B 3.3525 no . 2_675
C2 H58A 2.9985 no . 2_575
C2 H60B 3.1340 no . 2_575
C2 H63A 3.5547 no . 2_575
C2 H82A 2.9869 no . 2_575
C2 H87A 3.2728 no . 2_575
C2 H88B 3.5703 no . 2_575
C2 H89B 3.2536 no . 2_575
C3 H56C 3.3318 no . 2_675
C3 H57B 3.3461 no . 2_575
C3 H58A 2.8835 no . 2_575
C3 H60A 2.9275 no . 2_675
C3 H61A 3.3466 no . 2_675
C3 H62B 3.3602 no . 2_675
C4 H13A 3.4003 no . 2_666
C4 H13B 3.3528 no . 2_666
C4 H59B 3.0478 no . 2_675
C4 H60A 2.8987 no . 2_675
C4 H81A 3.2312 no . 2_675
C4 H82B 3.2414 no . 2_675
C4 H85B 2.8521 no . 2_675
C4 H86A 3.4107 no . 2_675
C5 H10K 3.3900 no . 2_565
C5 H10M 3.0361 no . 2_565
C5 H11A 3.5089 no . 2_665
C5 H12B 2.8538 no . 2_665
C5 H14A 3.2554 no . 2_565
C5 H16A 3.1773 no . 2_565
C5 H16B 3.5122 no . 2_565
C6 H9A 3.5481 no . 2_565
C6 H10M 2.8995 no . 2_565
C6 H33A 3.2972 no . 2_565
C6 H34B 3.1232 no . 2_565
C6 H38A 2.7567 no . 2_565
C6 H61B 3.2177 no . 2_574
C7 H34B 2.6223 no . 2_565
C7 H36A 3.4124 no . 2_665
C7 H37A 2.8328 no . 2_665
C7 H38B 3.3134 no . 2_665
C7 H80C 2.7959 no . 2_565
C8 H10K 2.7711 no . 2_565
C8 H10L 3.0327 no . 2_665
C8 H12B 3.1462 no . 2_665
C8 H15A 3.2843 no . 2_665
C8 H38B 2.7575 no . 2_665
C8 H40B 3.2480 no . 2_665
C8 H79B 3.2331 no . 2_565
C8 H80C 3.5249 no . 2_565
C9 H57B 2.8445 no . 1_646
C10 H38A 3.4350 no . .
C11 H59A 3.3046 no . 1_646
C12 H10K 3.5282 no . 1_655
C15 H10H 3.2605 no . 1_655
C15 H10K 3.3603 no . 1_655
C17 H10G 3.5892 no . 1_655
C17 H10J 3.3424 no . .
C17 H41B 3.3217 no . .
C17 H42A 3.4919 no . .
C17 H43A 3.3472 no . .
C18 H10H 3.5144 no . 1_655
C18 H10I 3.5576 no . .
C18 H10J 3.4784 no . .
C18 H84A 3.2023 no . 2_575
C19 H10D 3.5691 no . 1_655
C19 H10F 3.4613 no . .
C19 H43A 3.3489 no . .
C19 H44B 3.5022 no . .
C19 H45B 3.2686 no . .
C20 H10C 3.4475 no . 1_655
C20 H10E 3.5966 no . .
C20 H10F 3.5645 no . .
C20 H84A 3.0058 no . 2_575
C20 H87B 3.3844 no . 2_575
C21 H10B 3.4614 no . .
C21 H45B 3.3566 no . .
C21 H46A 3.4713 no . .
C21 H47B 3.2072 no . .
C21 H73A 3.5453 no . .
C21 H75B 3.5624 no . .
C21 H99A 3.5283 no . 1_655
C22 H10B 3.5243 no . .
C22 H32A 3.4597 no . 2_675
C22 H87B 3.3702 no . 2_575
C22 H89A 3.3184 no . 2_575
C22 H98A 3.5927 no . .
C22 H99A 3.3667 no . 1_655
C23 H47B 3.4125 no . .
C23 H48B 3.4924 no . .
C23 H49A 3.2355 no . .
C23 H71B 3.5214 no . .
C23 H73A 3.5115 no . .
C23 H97B 3.5285 no . 1_655
C23 H98A 3.4337 no . .
C24 H30A 3.5660 no . 2_675
C24 H32A 3.4918 no . 2_675
C24 H89A 3.3119 no . 2_575
C24 H91B 3.3639 no . 2_575
C24 H96B 3.5875 no . .
C24 H97B 3.3590 no . 1_655
C24 H98A 3.5199 no . .
C25 H49A 3.4835 no . .
C25 H50A 3.5350 no . .
C25 H51B 3.2902 no . .
C25 H69B 3.5414 no . .
C25 H71B 3.5308 no . .
C25 H96B 3.4165 no . .
C26 H28A 3.5913 no . 2_675
C26 H30A 3.5447 no . 2_675
C26 H91B 3.3380 no . 2_575
C26 H93B 3.4175 no . 2_575
C26 H95A 3.4115 no . 1_655
C26 H96B 3.5564 no . .
C27 H51B 3.5534 no . .
C27 H53B 3.3404 no . .
C27 H67A 3.5584 no . .
C27 H69B 3.5904 no . .
C27 H94A 3.4114 no . .
C28 H26B 3.5836 no . 2_675
C28 H28A 3.5508 no . 2_675
C28 H93B 3.4655 no . 1_655
C28 H93B 3.3634 no . 2_575
C28 H95A 3.4494 no . 2_575
C29 H53B 3.5980 no . .
C29 H54B 3.5694 no . .
C29 H55A 3.2706 no . .
C29 H65B 3.5217 no . .
C29 H91A 3.5683 no . 1_655
C29 H92A 3.4502 no . .
C30 H24B 3.5376 no . 2_675
C30 H26B 3.5329 no . 2_675
C30 H90A 3.4039 no . .
C30 H95A 3.3687 no . 2_575
C30 H97B 3.4507 no . 2_575
C31 H55A 3.5555 no . .
C31 H89B 3.4156 no . 1_655
C31 H90A 3.3812 no . .
C32 H22B 3.4030 no . 2_675
C32 H24B 3.4624 no . 2_675
C32 H88A 3.3638 no . .
C32 H89B 3.3916 no . 1_655
C32 H90A 3.4280 no . .
C32 H97B 3.3186 no . 2_575
C32 H99A 3.3154 no . 2_575
C33 H56A 3.5289 no . 2_665
C34 H56A 3.3081 no . 2_665
C35 H56A 3.3706 no . 2_665
C35 H62A 3.4811 no . 2_665
C35 H66A 3.4116 no . 2_665
C35 H66B 3.3460 no . 2_665
C36 H56A 3.5238 no . 2_665
C36 H66A 3.4485 no . 2_665
C36 H66B 3.2510 no . 2_665
C36 H68A 3.3831 no . 2_665
C36 H68B 3.4842 no . 2_665
C38 H10L 3.3271 no . .
C39 H80A 3.3040 no . .
C41 H17A 3.5887 no . .
C41 H70B 3.5785 no . 2_665
C41 H78B 3.4398 no . .
C41 H79A 3.4669 no . .
C41 H80A 3.4505 no . .
C42 H17A 3.2931 no . .
C42 H72A 3.5626 no . 2_665
C42 H77A 3.5555 no . 1_655
C42 H78A 3.5428 no . 1_655
C42 H79B 3.3146 no . 1_655
C43 H17A 3.5214 no . .
C43 H19A 3.5930 no . .
C43 H72A 3.3827 no . 2_665
C43 H76B 3.4728 no . .
C43 H78B 3.4436 no . .
C44 H19A 3.2710 no . .
C44 H74B 3.5231 no . 2_665
C44 H75A 3.4686 no . 1_655
C44 H76A 3.5274 no . 1_655
C44 H77A 3.3150 no . 1_655
C45 H19A 3.4563 no . .
C45 H74B 3.4875 no . .
C45 H74B 3.3204 no . 2_665
C45 H76B 3.3838 no . .
C46 H21A 3.2665 no . .
C46 H73B 3.4276 no . 1_655
C46 H74A 3.5497 no . 1_655
C46 H75A 3.3263 no . 1_655
C46 H76B 3.4916 no . 2_665
C47 H21A 3.4411 no . .
C47 H21B 3.5558 no . .
C47 H72A 3.4861 no . .
C47 H74B 3.3356 no . .
C47 H76B 3.2970 no . 2_665
C48 H23B 3.2928 no . .
C48 H71A 3.4099 no . 1_655
C48 H72B 3.5966 no . 1_655
C48 H73B 3.3433 no . 1_655
C48 H78B 3.4499 no . 2_665
C49 H23A 3.5759 no . .
C49 H23B 3.4632 no . .
C49 H70B 3.4566 no . .
C49 H72A 3.2885 no . .
C49 H78B 3.2808 no . 2_665
C50 H25B 3.3274 no . .
C50 H69A 3.3821 no . 1_655
C50 H71A 3.3353 no . 1_655
C50 H80A 3.4120 no . 2_665
C51 H25B 3.4969 no . .
C51 H68A 3.4798 no . .
C51 H70B 3.2767 no . .
C51 H80A 3.2906 no . 2_665
C52 H27A 3.3619 no . .
C52 H67B 3.3816 no . 1_655
C52 H69A 3.3098 no . 1_655
C53 H27A 3.4964 no . .
C53 H66B 3.5492 no . .
C53 H68A 3.3244 no . .
C54 H29B 3.2793 no . .
C54 H65A 3.3588 no . 1_655
C54 H66A 3.5412 no . 1_655
C54 H67B 3.2539 no . 1_655
C54 H93A 3.5653 no . 1_655
C55 H29B 3.3533 no . .
C55 H31A 3.5667 no . .
C55 H63A 3.2632 no . 1_655
C55 H66B 3.4843 no . .
C56 H33B 3.3011 no . 2_665
C56 H34A 3.1670 no . 2_665
C56 H35A 3.2834 no . 2_665
C56 H58B 3.2468 no . 1_655
C56 H63A 3.5589 no . 1_655
C56 H64B 3.1939 no . .
C56 H66B 3.2062 no . .
C57 H9B 2.9643 no . 1_464
C58 H56B 3.2637 no . 1_455
C59 H11A 3.0623 no . 1_464
C59 H82B 3.5540 no . .
C60 H82B 3.2773 no . .
C63 H55B 3.4001 no . 1_455
C63 H56B 3.4535 no . 1_455
C64 H56C 3.4440 no . .
C64 H90B 3.4754 no . .
C65 H29A 3.5283 no . .
C65 H54A 3.5072 no . 1_455
C65 H55A 3.4155 no . .
C65 H90B 3.0700 no . .
C65 H92A 3.1631 no . .
C66 H35A 3.3664 no . 2_665
C66 H36B 3.1206 no . 2_665
C66 H54A 3.2307 no . 1_455
C66 H55A 3.5599 no . .
C66 H56A 3.4920 no . .
C67 H27B 3.5493 no . .
C67 H52A 3.5732 no . 1_455
C67 H53B 3.3934 no . .
C67 H54A 3.4205 no . 1_455
C67 H92A 3.2906 no . .
C67 H94A 3.3140 no . .
C68 H36B 3.1089 no . 2_665
C68 H40A 3.5706 no . 2_665
C68 H52A 3.3244 no . 1_455
C68 H53B 3.4729 no . .
C69 H25A 3.5343 no . .
C69 H50B 3.5755 no . 1_455
C69 H51B 3.3839 no . .
C69 H52A 3.5085 no . 1_455
C69 H94A 3.3924 no . .
C69 H96B 3.3721 no . .
C70 H40A 3.5283 no . 2_665
C70 H42B 3.4184 no . 2_665
C70 H50B 3.3390 no . 1_455
C70 H51B 3.4572 no . .
C70 H80B 3.4110 no . 2_565
C71 H23A 3.5260 no . .
C71 H25A 3.5389 no . .
C71 H49A 3.3760 no . .
C71 H50B 3.5252 no . 1_455
C71 H96B 3.4094 no . .
C71 H98A 3.3885 no . .
C72 H42B 3.3259 no . 2_665
C72 H44A 3.4182 no . 2_665
C72 H48A 3.3329 no . 1_455
C72 H49A 3.4638 no . .
C72 H78A 3.5373 no . 2_565
C73 H10B 3.3470 no . .
C73 H21B 3.5624 no . .
C73 H23A 3.5124 no . .
C73 H47B 3.3977 no . .
C73 H48A 3.5337 no . 1_455
C73 H98A 3.4018 no . .
C74 H44A 3.3012 no . 2_665
C74 H45A 3.5176 no . 2_665
C74 H46B 3.3224 no . 1_455
C74 H46B 3.4624 no . 2_665
C74 H47B 3.5129 no . .
C75 H10B 3.3864 no . .
C75 H10F 3.2834 no . .
C75 H21B 3.5499 no . .
C75 H45B 3.4125 no . .
C75 H46B 3.5244 no . 1_455
C76 H44A 3.3347 no . 1_455
C76 H45B 3.5703 no . .
C76 H46B 3.2922 no . 2_665
C76 H47A 3.5043 no . 2_665
C76 H48A 3.4927 no . 2_665
C77 H10F 3.3517 no . .
C77 H10J 3.4426 no . .
C77 H43A 3.3999 no . .
C77 H44A 3.5146 no . 1_455
C78 H42B 3.3989 no . 1_455
C78 H48A 3.2901 no . 2_665
C78 H49B 3.5474 no . 2_665
C78 H50B 3.5103 no . 2_665
C78 H72B 3.5440 no . 2_565
C79 H10J 3.5584 no . .
C79 H41B 3.3520 no . .
C79 H42B 3.5351 no . 1_455
C80 H39A 3.4737 no . .
C80 H39B 3.4555 no . .
C80 H40A 3.5676 no . 1_455
C80 H50B 3.2533 no . 2_665
C80 H51A 3.5983 no . 2_665
C80 H52A 3.5053 no . 2_665
C80 H70A 3.4031 no . 2_565
C82 H60B 3.4372 no . .
C83 H10I 3.3418 no . 2_575
C83 H18B 3.4195 no . 2_575
C84 H10E 3.2963 no . 2_575
C84 H18B 3.2129 no . 2_575
C84 H20A 3.5255 no . 2_575
C84 H20B 3.2411 no . 2_575
C86 H10A 3.5203 no . 2_575
C86 H10E 3.3098 no . 2_575
C87 H10A 3.4088 no . 2_575
C87 H20B 3.5817 no . 2_575
C87 H22A 3.5833 no . 2_575
C89 H24A 3.5949 no . 2_575
C89 H31A 3.5961 no . 1_455
C89 H32A 3.5171 no . 1_455
C89 H98B 3.4708 no . 2_575
C90 H30B 3.4513 no . .
C90 H31B 3.3696 no . .
C90 H32B 3.4876 no . .
C90 H65A 3.4206 no . .
C90 H96A 3.5929 no . 2_575
C90 H98B 3.5501 no . 2_575
C91 H29B 3.4968 no . 1_455
C91 H30A 3.5247 no . 1_455
C91 H31A 3.5836 no . 1_455
C91 H65A 3.4114 no . .
C92 H28B 3.3854 no . .
C92 H29A 3.5314 no . .
C92 H30B 3.4221 no . .
C92 H65A 3.4486 no . .
C92 H94B 3.5239 no . 2_575
C92 H96A 3.5235 no . 2_575
C93 H27A 3.4013 no . 1_455
C93 H28A 3.5542 no . 1_455
C93 H28B 3.5798 no . 2_575
C93 H29B 3.4929 no . 1_455
C93 H54B 3.5414 no . 1_455
C93 H67B 3.4502 no . .
C94 H26A 3.3550 no . .
C94 H28B 3.3681 no . .
C94 H28B 3.5208 no . 2_575
C94 H67B 3.5724 no . .
C94 H92B 3.5409 no . 2_575
C94 H94B 3.5183 no . 2_575
C95 H25B 3.3437 no . 1_455
C95 H27A 3.4507 no . 1_455
C95 H30B 3.5114 no . 2_575
C95 H69A 3.4426 no . .
C96 H24A 3.3550 no . .
C96 H26A 3.3278 no . .
C96 H30B 3.4181 no . 2_575
C96 H92B 3.5592 no . 2_575
C97 H23B 3.2817 no . 1_455
C97 H25B 3.4088 no . 1_455
C97 H30B 3.5822 no . 2_575
C97 H32B 3.4330 no . 2_575
C97 H71A 3.3818 no . .
C98 H22A 3.3827 no . .
C98 H24A 3.2882 no . .
C98 H32B 3.3072 no . 2_575
C98 H73B 3.5985 no . .
C99 H21A 3.2654 no . 1_455
C99 H22B 3.5819 no . 1_455
C99 H23B 3.4209 no . 1_455
C99 H32B 3.4355 no . 2_575
C99 H73B 3.3697 no . .
C100 H20B 3.4018 no . .
C100 H22A 3.2611 no . .
C100 H73B 3.5847 no . .
C100 H75A 3.5943 no . .
C100 H86B 3.4085 no . 2_575
C100 H87B 3.5872 no . 2_575
C101 H19A 3.3335 no . 1_455
C101 H20A 3.5636 no . 1_455
C101 H21A 3.4782 no . 1_455
C101 H75A 3.3985 no . .
C101 H86B 3.2778 no . 2_575
C102 H18B 3.4760 no . .
C102 H20B 3.2313 no . .
C102 H75A 3.5772 no . .
C102 H77A 3.5956 no . .
C102 H84A 3.4695 no . 2_575
C102 H86B 3.1946 no . 2_575
C103 H15A 3.2393 no . 1_455
C103 H15B 3.5644 no . 1_455
C103 H17A 3.4231 no . 1_455
C103 H18A 3.5356 no . 1_455
C103 H77A 3.4541 no . .
C104 H15A 3.2154 no . 1_455
C104 H16A 3.4963 no . .
C104 H17B 3.5347 no . .
C104 H18B 3.1838 no . .
C104 H83B 3.3176 no . 2_575
H9A O10 3.2287 no . 2_565
H9A N4 3.1554 no . 2_666
H9A N8 2.9255 no . 2_565
H9A C6 3.5481 no . 2_565
H9A H57B 2.7323 no . 1_646
H9A H61A 3.4439 no . 1_546
H9B O7 2.8226 no . 2_665
H9B N15 3.1088 no . 1_646
H9B C57 2.9643 no . 1_646
H9B H57A 3.2093 no . 1_646
H9B H57B 2.2667 no . 1_646
H9B H59A 3.3805 no . 1_646
H10A C86 3.5203 no . 2_575
H10A C87 3.4088 no . 2_575
H10A H20B 3.0036 no . .
H10A H22A 2.8372 no . .
H10A H84A 3.5383 no . 2_575
H10A H86B 2.6875 no . 2_575
H10A H87B 2.6345 no . 2_575
H10A H88A 3.1014 no . 2_575
H10B C21 3.4614 no . .
H10B C22 3.5243 no . .
H10B C73 3.3470 no . .
H10B C75 3.3864 no . .
H10B H20B 2.9823 no . .
H10B H21B 2.9331 no . .
H10B H22A 2.8225 no . .
H10B H73A 2.8813 no . .
H10B H73B 2.9683 no . .
H10B H75A 2.9913 no . .
H10B H75B 2.9452 no . .
H10C C20 3.4475 no . 1_455
H10C H18A 3.4459 no . 1_455
H10C H19A 3.0780 no . 1_455
H10C H20A 2.7759 no . 1_455
H10C H21A 3.2611 no . 1_455
H10C H86B 2.9004 no . 2_575
H10D C19 3.5691 no . 1_455
H10D H19A 2.7226 no . 1_455
H10D H20A 3.4643 no . 1_455
H10D H21A 2.9149 no . 1_455
H10D H44B 2.9651 no . 1_455
H10D H46A 2.8760 no . 1_455
H10D H75A 2.8080 no . .
H10E C20 3.5966 no . .
H10E C84 3.2963 no . 2_575
H10E C86 3.3098 no . 2_575
H10E H18B 2.9608 no . .
H10E H20B 2.6938 no . .
H10E H83B 3.0584 no . 2_575
H10E H84A 2.5026 no . 2_575
H10E H85A 3.4218 no . 2_575
H10E H86B 2.4453 no . 2_575
H10E H87B 3.4818 no . 2_575
H10F C19 3.4613 no . .
H10F C20 3.5645 no . .
H10F C75 3.2834 no . .
H10F C77 3.3517 no . .
H10F H18B 3.1935 no . .
H10F H19B 2.8445 no . .
H10F H20B 2.9018 no . .
H10F H75A 2.9168 no . .
H10F H75B 2.8107 no . .
H10F H77A 2.9574 no . .
H10F H77B 2.9252 no . .
H10G C17 3.5892 no . 1_455
H10G H15A 3.1626 no . 1_455
H10G H17A 2.7576 no . 1_455
H10G H18A 3.3958 no . 1_455
H10G H19A 3.0566 no . 1_455
H10G H42A 3.1561 no . 1_455
H10G H44B 3.0887 no . 1_455
H10G H77A 2.8375 no . .
H10H O6 3.5534 no . 2_566
H10H C15 3.2605 no . 1_455
H10H C18 3.5144 no . 1_455
H10H H15A 2.8317 no . 1_455
H10H H15B 2.7644 no . 1_455
H10H H17A 3.2045 no . 1_455
H10H H18A 2.7814 no . 1_455
H10H H19A 3.4437 no . 1_455
H10H H85A 3.2118 no . 2_575
H10H H86B 3.5498 no . 2_575
H10I C18 3.5576 no . .
H10I C83 3.3418 no . 2_575
H10I H16A 2.9890 no . .
H10I H17B 3.5415 no . .
H10I H18B 2.6696 no . .
H10I H83B 2.3671 no . 2_575
H10I H84A 3.4795 no . 2_575
H10I H85A 3.5199 no . 2_575
H10J C17 3.3424 no . .
H10J C18 3.4784 no . .
H10J C77 3.4426 no . .
H10J C79 3.5584 no . .
H10J H16A 3.2314 no . .
H10J H17B 2.7036 no . .
H10J H18B 2.8725 no . .
H10J H19B 3.5621 no . .
H10J H77A 3.1232 no . .
H10J H77B 2.8959 no . .
H10J H79A 3.0516 no . .
H10J H79B 3.2352 no . .
H10K N10 2.6461 no . 2_565
H10K C5 3.3900 no . 2_565
H10K C8 2.7711 no . 2_565
H10K C12 3.5282 no . 1_455
H10K C15 3.3603 no . 1_455
H10K H12A 3.4170 no . 1_455
H10K H12B 2.8726 no . 1_455
H10K H15A 2.4666 no . 1_455
H10K H15B 3.4847 no . 1_455
H10L O7 3.3950 no . 2_665
H10L N10 2.5953 no . 2_665
H10L C8 3.0327 no . 2_665
H10L C38 3.3271 no . .
H10L H38A 2.8258 no . .
H10L H38B 2.9950 no . .
H10M N6 3.4346 no . 2_565
H10M N7 3.1817 no . 2_565
H10M N8 2.9547 no . 2_565
H10M C5 3.0361 no . 2_565
H10M C6 2.8995 no . 2_565
H10M H38A 3.1750 no . .
H11A O2 3.2174 no . 2_766
H11A N7 2.9893 no . 2_665
H11A N15 3.2133 no . 1_646
H11A C5 3.5089 no . 2_665
H11A C59 3.0623 no . 1_646
H11A H57B 3.4789 no . 1_646
H11A H59A 2.6612 no . 1_646
H11A H59B 2.9072 no . 1_646
H11B O1 3.2615 no . 2_666
H11B O2 3.3898 no . 2_766
H11B O4 2.6527 no . .
H11B O5 3.5182 no . .
H11B H59A 3.5203 no . 1_646
H11B H81B 3.4336 no . 1_646
H12A O4 2.7576 no . .
H12A O6 3.1702 no . 2_666
H12A N7 3.5959 no . 2_665
H12A H10K 3.4170 no . 1_655
H12A H85A 3.4670 no . 2_675
H12B N7 2.7128 no . 2_665
H12B N10 3.1644 no . 2_665
H12B C5 2.8538 no . 2_665
H12B C8 3.1462 no . 2_665
H12B H10K 2.8726 no . 1_655
H13A O1 2.9383 no . 2_666
H13A O2 3.0932 no . 2_666
H13A O3 2.8594 no . 2_666
H13A O5 2.7557 no . .
H13A N5 3.0582 no . 2_666
H13A C4 3.4003 no . 2_666
H13B O2 2.7803 no . 2_666
H13B N5 2.9032 no . 2_666
H13B N7 3.1035 no . 2_565
H13B C4 3.3528 no . 2_666
H14A O2 2.9551 no . 2_666
H14A N7 2.5688 no . 2_565
H14A C5 3.2554 no . 2_565
H14A H83A 3.2891 no . 2_575
H14B O3 3.0991 no . 2_666
H14B O5 3.5788 no . 2_666
H14B O6 2.6771 no . 2_666
H14B H83A 3.0892 no . 2_575
H15A N10 2.4878 no . 2_665
H15A C8 3.2843 no . 2_665
H15A C103 3.2393 no . 1_655
H15A C104 3.2154 no . 1_655
H15A H10G 3.1626 no . 1_655
H15A H10H 2.8317 no . 1_655
H15A H10K 2.4666 no . 1_655
H15B O6 2.4737 no . 2_666
H15B C103 3.5644 no . 1_655
H15B H10H 2.7644 no . 1_655
H15B H10K 3.4847 no . 1_655
H16A N6 3.3719 no . 2_565
H16A N7 3.1298 no . 2_565
H16A C5 3.1773 no . 2_565
H16A C104 3.4963 no . .
H16A H10I 2.9890 no . .
H16A H10J 3.2314 no . .
H16A H83B 3.5641 no . 2_575
H16B N6 2.6449 no . 2_565
H16B N10 3.3972 no . 2_665
H16B C5 3.5122 no . 2_565
H16B H38A 3.4790 no . .
H16B H39A 3.5129 no . .
H16B H41B 3.4470 no . .
H17A N10 3.5896 no . 2_665
H17A C41 3.5887 no . .
H17A C42 3.2931 no . .
H17A C43 3.5214 no . .
H17A C103 3.4231 no . 1_655
H17A H10G 2.7576 no . 1_655
H17A H10H 3.2045 no . 1_655
H17A H41B 3.0489 no . .
H17A H42A 2.6360 no . .
H17A H43A 2.9893 no . .
H17A H44B 3.5116 no . .
H17B N6 3.5311 no . 2_565
H17B C104 3.5347 no . .
H17B H10I 3.5415 no . .
H17B H10J 2.7036 no . .
H17B H41B 2.7538 no . .
H17B H42A 3.4959 no . .
H17B H43A 2.8662 no . .
H17B H77B 2.9891 no . .
H17B H79A 3.0598 no . .
H18A O6 2.9209 no . 2_666
H18A C103 3.5356 no . 1_655
H18A H10C 3.4459 no . 1_655
H18A H10G 3.3958 no . 1_655
H18A H10H 2.7814 no . 1_655
H18A H84A 3.1820 no . 2_575
H18A H84B 3.3740 no . 2_575
H18B C83 3.4195 no . 2_575
H18B C84 3.2129 no . 2_575
H18B C102 3.4760 no . .
H18B C104 3.1838 no . .
H18B H10E 2.9608 no . .
H18B H10F 3.1935 no . .
H18B H10I 2.6696 no . .
H18B H10J 2.8725 no . .
H18B H83A 3.5348 no . 2_575
H18B H83B 2.9586 no . 2_575
H18B H84A 2.5148 no . 2_575
H18B H84B 3.3916 no . 2_575
H19A C43 3.5930 no . .
H19A C44 3.2710 no . .
H19A C45 3.4563 no . .
H19A C101 3.3335 no . 1_655
H19A H10C 3.0780 no . 1_655
H19A H10D 2.7226 no . 1_655
H19A H10G 3.0566 no . 1_655
H19A H10H 3.4437 no . 1_655
H19A H43A 3.0391 no . .
H19A H44B 2.6310 no . .
H19A H45B 2.8963 no . .
H19A H46A 3.4874 no . .
H19B H10F 2.8445 no . .
H19B H10J 3.5621 no . .
H19B H43A 2.8284 no . .
H19B H44B 3.5349 no . .
H19B H45B 2.8058 no . .
H19B H75B 2.7942 no . .
H19B H77B 2.7783 no . .
H20A C84 3.5255 no . 2_575
H20A C101 3.5636 no . 1_655
H20A H10C 2.7759 no . 1_655
H20A H10D 3.4643 no . 1_655
H20A H84A 2.8919 no . 2_575
H20A H84B 3.2461 no . 2_575
H20A H87B 3.2471 no . 2_575
H20A H99A 3.5459 no . 1_655
H20B C84 3.2411 no . 2_575
H20B C87 3.5817 no . 2_575
H20B C100 3.4018 no . .
H20B C102 3.2313 no . .
H20B H10A 3.0036 no . .
H20B H10B 2.9823 no . .
H20B H10E 2.6938 no . .
H20B H10F 2.9018 no . .
H20B H84A 2.3288 no . 2_575
H20B H84B 3.4312 no . 2_575
H20B H87B 2.7071 no . 2_575
H21A C46 3.2665 no . .
H21A C47 3.4411 no . .
H21A C99 3.2654 no . 1_655
H21A C101 3.4782 no . 1_655
H21A H10C 3.2611 no . 1_655
H21A H10D 2.9149 no . 1_655
H21A H45B 3.0688 no . .
H21A H46A 2.6181 no . .
H21A H47B 2.8785 no . .
H21A H48B 3.4558 no . .
H21A H99A 2.9417 no . 1_655
H21A H99B 2.7342 no . 1_655
H21B C47 3.5558 no . .
H21B C73 3.5624 no . .
H21B C75 3.5499 no . .
H21B H10B 2.9331 no . .
H21B H45B 2.8448 no . .
H21B H46A 3.4776 no . .
H21B H47B 2.6912 no . .
H21B H73A 2.6677 no . .
H21B H75B 2.6531 no . .
H22A C87 3.5833 no . 2_575
H22A C98 3.3827 no . .
H22A C100 3.2611 no . .
H22A H10A 2.8372 no . .
H22A H10B 2.8225 no . .
H22A H87B 2.7125 no . 2_575
H22A H89A 2.7251 no . 2_575
H22A H98A 2.9147 no . .
H22A H98B 3.0236 no . .
H22B C32 3.4030 no . 2_675
H22B C99 3.5819 no . 1_655
H22B H32A 2.5608 no . 2_675
H22B H87B 3.2050 no . 2_575
H22B H89A 3.0885 no . 2_575
H22B H99A 2.7336 no . 1_655
H22B H99B 3.5693 no . 1_655
H23A C49 3.5759 no . .
H23A C71 3.5260 no . .
H23A C73 3.5124 no . .
H23A H47B 2.9240 no . .
H23A H48B 3.5008 no . .
H23A H49A 2.7079 no . .
H23A H71B 2.6301 no . .
H23A H73A 2.6176 no . .
H23A H98A 2.9142 no . .
H23B C48 3.2928 no . .
H23B C49 3.4632 no . .
H23B C97 3.2817 no . 1_655
H23B C99 3.4209 no . 1_655
H23B H47B 3.1102 no . .
H23B H48B 2.6375 no . .
H23B H49A 2.8995 no . .
H23B H50A 3.4682 no . .
H23B H97A 2.7897 no . 1_655
H23B H97B 2.9247 no . 1_655
H23B H99A 3.1080 no . 1_655
H23B H99B 2.9297 no . 1_655
H24A C89 3.5949 no . 2_575
H24A C96 3.3550 no . .
H24A C98 3.2882 no . .
H24A H89A 2.7182 no . 2_575
H24A H91B 2.8847 no . 2_575
H24A H96A 2.9535 no . .
H24A H96B 2.9237 no . .
H24A H98A 2.8270 no . .
H24A H98B 2.9003 no . .
H24B C30 3.5376 no . 2_675
H24B C32 3.4624 no . 2_675
H24B H30A 2.6659 no . 2_675
H24B H32A 2.6069 no . 2_675
H24B H89A 3.0857 no . 2_575
H24B H91B 3.0036 no . 2_575
H24B H97B 2.7446 no . 1_655
H25A C69 3.5343 no . .
H25A C71 3.5389 no . .
H25A H49A 3.0196 no . .
H25A H50A 3.5598 no . .
H25A H51B 2.7747 no . .
H25A H69B 2.6338 no . .
H25A H71B 2.6449 no . .
H25A H96B 2.8619 no . .
H25B C50 3.3274 no . .
H25B C51 3.4969 no . .
H25B C95 3.3437 no . 1_655
H25B C97 3.4088 no . 1_655
H25B H49A 3.1524 no . .
H25B H50A 2.6693 no . .
H25B H51B 2.9297 no . .
H25B H52B 3.4876 no . .
H25B H95A 3.0365 no . 1_655
H25B H95B 2.8051 no . 1_655
H25B H97A 2.9446 no . 1_655
H25B H97B 3.0484 no . 1_655
H26A C94 3.3550 no . .
H26A C96 3.3278 no . .
H26A H91B 2.8181 no . 2_575
H26A H92B 3.2335 no . 2_575
H26A H93B 2.9607 no . 2_575
H26A H94A 2.9991 no . .
H26A H94B 2.8754 no . .
H26A H96A 2.9039 no . .
H26A H96B 2.9044 no . .
H26B C28 3.5836 no . 2_675
H26B C30 3.5329 no . 2_675
H26B H28A 2.6971 no . 2_675
H26B H30A 2.6545 no . 2_675
H26B H91B 3.0182 no . 2_575
H26B H93B 3.0361 no . 2_575
H26B H95A 2.7603 no . 1_655
H26B H95B 3.5694 no . 1_655
H27A C52 3.3619 no . .
H27A C53 3.4964 no . .
H27A C93 3.4013 no . 1_655
H27A C95 3.4507 no . 1_655
H27A H51B 3.1795 no . .
H27A H52B 2.7195 no . .
H27A H53B 2.9391 no . .
H27A H54B 3.3987 no . .
H27A H93A 2.7947 no . 1_655
H27A H93B 3.1724 no . 1_655
H27A H95A 3.1332 no . 1_655
H27A H95B 2.9321 no . 1_655
H27B C67 3.5493 no . .
H27B H51B 3.1201 no . .
H27B H53B 2.8540 no . .
H27B H67A 2.6406 no . .
H27B H69B 2.7061 no . .
H27B H94A 2.7957 no . .
H28A C26 3.5913 no . 2_675
H28A C28 3.5508 no . 2_675
H28A C93 3.5542 no . 1_655
H28A H26B 2.6971 no . 2_675
H28A H28A 2.6637 no . 2_675
H28A H93A 3.4443 no . 1_655
H28A H93B 2.7664 no . 1_655
H28A H93B 3.0293 no . 2_575
H28A H95A 3.0967 no . 2_575
H28B C92 3.3854 no . .
H28B C93 3.5798 no . 2_575
H28B C94 3.3681 no . .
H28B C94 3.5208 no . 2_575
H28B H92A 3.1598 no . .
H28B H92B 2.7803 no . .
H28B H93B 2.8472 no . 2_575
H28B H94A 3.0229 no . .
H28B H94B 2.8677 no . .
H28B H94B 3.0244 no . 2_575
H28B H95A 2.9675 no . 2_575
H29A C65 3.5283 no . .
H29A C92 3.5314 no . .
H29A H53B 3.2035 no . .
H29A H55A 2.8452 no . .
H29A H65B 2.6005 no . .
H29A H67A 2.7440 no . .
H29A H92A 2.7546 no . .
H29A H92B 3.4055 no . .
H29B C54 3.2793 no . .
H29B C55 3.3533 no . .
H29B C91 3.4968 no . 1_655
H29B C93 3.4929 no . 1_655
H29B H53B 3.1782 no . .
H29B H54B 2.6553 no . .
H29B H55A 2.8154 no . .
H29B H55B 3.4536 no . .
H29B H91A 2.7630 no . 1_655
H29B H91B 3.4256 no . 1_655
H29B H93A 2.9050 no . 1_655
H29B H93B 3.2441 no . 1_655
H30A C24 3.5660 no . 2_675
H30A C26 3.5447 no . 2_675
H30A C91 3.5247 no . 1_655
H30A H24B 2.6659 no . 2_675
H30A H26B 2.6545 no . 2_675
H30A H91A 3.2495 no . 1_655
H30A H91B 2.8628 no . 1_655
H30A H95A 3.0674 no . 2_575
H30A H97B 3.1476 no . 2_575
H30B C90 3.4513 no . .
H30B C92 3.4221 no . .
H30B C95 3.5114 no . 2_575
H30B C96 3.4181 no . 2_575
H30B C97 3.5822 no . 2_575
H30B H90A 2.6490 no . .
H30B H90B 3.5055 no . .
H30B H92A 3.2116 no . .
H30B H92B 2.8071 no . .
H30B H95A 2.8143 no . 2_575
H30B H96A 2.8967 no . 2_575
H30B H97B 2.9292 no . 2_575
H31A N1 3.5325 no . 2_675
H31A N3 3.3006 no . 2_675
H31A C2 3.3294 no . 2_675
H31A C55 3.5667 no . .
H31A C89 3.5961 no . 1_655
H31A C91 3.5836 no . 1_655
H31A H55A 3.0930 no . .
H31A H55B 3.1120 no . .
H31A H89B 2.6856 no . 1_655
H31A H91A 2.8881 no . 1_655
H31A H91B 3.4675 no . 1_655
H31B N1 2.9802 no . 2_675
H31B C90 3.3696 no . .
H31B H55A 3.2265 no . .
H31B H64A 3.3093 no . .
H31B H65B 2.7812 no . .
H31B H90A 2.9714 no . .
H31B H90B 2.8287 no . .
H32A C22 3.4597 no . 2_675
H32A C24 3.4918 no . 2_675
H32A C89 3.5171 no . 1_655
H32A H22B 2.5608 no . 2_675
H32A H24B 2.6069 no . 2_675
H32A H87A 3.5611 no . 1_655
H32A H89A 3.1597 no . 1_655
H32A H89B 2.9277 no . 1_655
H32A H97B 3.0656 no . 2_575
H32A H99A 3.1068 no . 2_575
H32B C90 3.4876 no . .
H32B C97 3.4330 no . 2_575
H32B C98 3.3072 no . 2_575
H32B C99 3.4355 no . 2_575
H32B H88A 2.7314 no . .
H32B H90A 2.6988 no . .
H32B H90B 3.5439 no . .
H32B H97B 2.7646 no . 2_575
H32B H98B 2.8076 no . 2_575
H32B H99A 2.7574 no . 2_575
H32C Mn1 3.4868 no . 2_675
H32C N1 2.8522 no . 2_675
H32C N2 2.9753 no . 2_675
H32C C1 2.7992 no . 2_675
H32C C2 3.4382 no . 2_675
H32C H86A 3.5156 no . .
H32C H87A 3.4377 no . 1_655
H32C H88A 3.1705 no . .
H32C H89B 3.3722 no . 1_655
H33A O11 3.5998 no . 1_646
H33A O11 3.5793 no . 2_565
H33A O12 3.1046 no . 1_646
H33A N8 2.8942 no . 2_565
H33A C6 3.2972 no . 2_565
H33B O9 3.0571 no . 2_565
H33B O10 3.4212 no . 1_646
H33B O11 3.4538 no . 2_565
H33B O12 3.0444 no . 1_646
H33B C56 3.3011 no . 2_665
H33B H56A 2.9724 no . 2_665
H33B H56B 3.0160 no . 2_665
H33B H56C 3.3769 no . 2_665
H34A O9 3.4498 no . 2_565
H34A N9 3.4636 no . 2_565
H34A C56 3.1670 no . 2_665
H34A H53A 2.8316 no . 2_665
H34A H56A 2.4851 no . 2_665
H34A H56B 2.9835 no . 2_665
H34B Mn2 3.5465 no . 2_565
H34B N6 3.2904 no . 2_565
H34B N8 3.4447 no . 2_565
H34B N9 2.6688 no . 2_565
H34B C6 3.1232 no . 2_565
H34B C7 2.6223 no . 2_565
H34B H80C 3.5462 no . .
H35A C56 3.2834 no . 2_665
H35A C66 3.3664 no . 2_665
H35A H56A 2.5749 no . 2_665
H35A H56C 3.1807 no . 2_665
H35A H62A 3.1801 no . 2_665
H35A H62B 3.1153 no . 2_665
H35A H63B 3.3751 no . 2_665
H35A H64B 3.0764 no . 2_665
H35A H66A 3.0991 no . 2_665
H35A H66B 2.7506 no . 2_665
H35B O9 2.6636 no . 2_665
H35B N9 2.7134 no . 2_665
H35B H62A 3.0307 no . 2_665
H35B H63B 3.2526 no . 2_665
H35B H66A 3.1881 no . 2_665
H35B H66B 3.5793 no . 2_665
H36A N9 2.7151 no . 2_665
H36A C7 3.4124 no . 2_665
H36A H66A 3.4553 no . 2_665
H36A H68A 3.4308 no . 2_665
H36A H68B 3.1179 no . 2_665
H36A H80B 3.5938 no . 1_655
H36A H80C 3.3372 no . 1_655
H36B C66 3.1206 no . 2_665
H36B C68 3.1089 no . 2_665
H36B H53A 3.0402 no . 2_665
H36B H56A 2.9492 no . 2_665
H36B H66A 2.9906 no . 2_665
H36B H66B 2.4917 no . 2_665
H36B H68A 2.5157 no . 2_665
H36B H68B 2.9246 no . 2_665
H37A O7 2.9550 no . 2_665
H37A O8 2.8325 no . 2_665
H37A N9 2.6506 no . 2_665
H37A C7 2.8328 no . 2_665
H37B O7 3.4593 no . 2_665
H37B O8 3.4005 no . 2_665
H37B O10 3.2540 no . 2_565
H37B O11 3.5039 no . 2_565
H37B O12 3.2753 no . 2_565
H37B N8 2.8180 no . 2_565
H38A N6 3.2733 no . 2_565
H38A N8 2.6226 no . 2_565
H38A N10 3.5131 no . 2_665
H38A C6 2.7567 no . 2_565
H38A C10 3.4350 no . .
H38A H10L 2.8258 no . .
H38A H10M 3.1750 no . .
H38A H16B 3.4790 no . .
H38B N9 3.3936 no . 2_665
H38B N10 2.4581 no . 2_665
H38B C7 3.3134 no . 2_665
H38B C8 2.7575 no . 2_665
H38B H10L 2.9950 no . .
H39A N6 2.6333 no . 2_565
H39A C80 3.4737 no . .
H39A H16B 3.5129 no . .
H39A H79A 3.2288 no . .
H39A H80A 3.0312 no . .
H39A H80C 3.2091 no . .
H39B C80 3.4555 no . .
H39B H51A 2.7836 no . 2_665
H39B H53A 3.0199 no . 2_665
H39B H68A 3.4844 no . 2_665
H39B H80A 2.6921 no . .
H39B H80C 3.3864 no . .
H40A C68 3.5706 no . 2_665
H40A C70 3.5283 no . 2_665
H40A C80 3.5676 no . 1_655
H40A H68A 3.1171 no . 2_665
H40A H68B 3.1701 no . 2_665
H40A H70A 3.1148 no . 2_665
H40A H70B 3.0762 no . 2_665
H40A H79B 3.4343 no . 1_655
H40A H80B 2.9148 no . 1_655
H40A H80C 3.5130 no . 1_655
H40B N10 2.4722 no . 2_665
H40B C8 3.2480 no . 2_665
H40B H79B 3.1029 no . 1_655
H41A H49B 2.7083 no . 2_665
H41A H51A 2.7620 no . 2_665
H41A H70B 2.9992 no . 2_665
H41A H78B 2.9160 no . .
H41A H79A 3.4329 no . .
H41A H80A 2.8783 no . .
H41B C17 3.3217 no . .
H41B C79 3.3520 no . .
H41B H16B 3.4470 no . .
H41B H17A 3.0489 no . .
H41B H17B 2.7538 no . .
H41B H78B 3.1058 no . .
H41B H79A 2.6346 no . .
H41B H80A 3.1872 no . .
H42A N10 3.5482 no . 2_665
H42A C17 3.4919 no . .
H42A H10G 3.1561 no . 1_655
H42A H17A 2.6360 no . .
H42A H17B 3.4959 no . .
H42A H77A 3.0224 no . 1_655
H42A H78A 3.5103 no . 1_655
H42A H79B 2.7666 no . 1_655
H42B C70 3.4184 no . 2_665
H42B C72 3.3259 no . 2_665
H42B C78 3.3989 no . 1_655
H42B C79 3.5351 no . 1_655
H42B H70A 2.9461 no . 2_665
H42B H70B 3.0620 no . 2_665
H42B H72A 2.9373 no . 2_665
H42B H72B 2.8631 no . 2_665
H42B H77A 3.2990 no . 1_655
H42B H78A 2.7198 no . 1_655
H42B H79B 2.9816 no . 1_655
H42B H80B 3.4010 no . 1_655
H43A C17 3.3472 no . .
H43A C19 3.3489 no . .
H43A C77 3.3999 no . .
H43A H17A 2.9893 no . .
H43A H17B 2.8662 no . .
H43A H19A 3.0391 no . .
H43A H19B 2.8284 no . .
H43A H76B 3.0842 no . .
H43A H77B 2.7373 no . .
H43A H78B 3.0739 no . .
H43B H47A 2.7170 no . 2_665
H43B H49B 2.7230 no . 2_665
H43B H72A 2.7512 no . 2_665
H43B H76B 3.0144 no . .
H43B H78B 2.9506 no . .
H44A C72 3.4182 no . 2_665
H44A C74 3.3012 no . 2_665
H44A C76 3.3347 no . 1_655
H44A C77 3.5146 no . 1_655
H44A H72A 3.0938 no . 2_665
H44A H72B 2.9270 no . 2_665
H44A H74A 2.8026 no . 2_665
H44A H74B 2.9454 no . 2_665
H44A H75A 3.1583 no . 1_655
H44A H76A 2.6707 no . 1_655
H44A H77A 2.9697 no . 1_655
H44A H78A 3.4425 no . 1_655
H44B C19 3.5022 no . .
H44B H10D 2.9651 no . 1_655
H44B H10G 3.0887 no . 1_655
H44B H17A 3.5116 no . .
H44B H19A 2.6310 no . .
H44B H19B 3.5349 no . .
H44B H75A 2.9709 no . 1_655
H44B H76A 3.5357 no . 1_655
H44B H77A 2.7918 no . 1_655
H45A C74 3.5176 no . 2_665
H45A H45A 2.7269 no . 2_665
H45A H47A 2.7403 no . 2_665
H45A H74A 3.5344 no . 2_665
H45A H74B 3.0726 no . .
H45A H74B 2.6542 no . 2_665
H45A H76B 2.9440 no . .
H45A H76B 3.5351 no . 2_665
H45B C19 3.2686 no . .
H45B C21 3.3566 no . .
H45B C75 3.4125 no . .
H45B C76 3.5703 no . .
H45B H19A 2.8963 no . .
H45B H19B 2.8058 no . .
H45B H21A 3.0688 no . .
H45B H21B 2.8448 no . .
H45B H74B 3.0687 no . .
H45B H75B 2.7982 no . .
H45B H76B 2.9520 no . .
H46A C21 3.4713 no . .
H46A H10D 2.8760 no . 1_655
H46A H19A 3.4874 no . .
H46A H21A 2.6181 no . .
H46A H21B 3.4776 no . .
H46A H73B 2.9545 no . 1_655
H46A H74A 3.5861 no . 1_655
H46A H75A 2.8354 no . 1_655
H46A H99B 2.8543 no . 1_655
H46B C74 3.3224 no . 1_655
H46B C74 3.4624 no . 2_665
H46B C75 3.5244 no . 1_655
H46B C76 3.2922 no . 2_665
H46B H73B 3.0740 no . 1_655
H46B H74A 2.6729 no . 1_655
H46B H74A 2.9762 no . 2_665
H46B H74B 3.1329 no . 2_665
H46B H75A 2.9601 no . 1_655
H46B H76A 3.5582 no . 1_655
H46B H76A 2.7949 no . 2_665
H46B H76B 2.9240 no . 2_665
H47A C76 3.5043 no . 2_665
H47A H43B 2.7170 no . 2_665
H47A H45A 2.7403 no . 2_665
H47A H72A 3.0953 no . .
H47A H74B 2.9230 no . .
H47A H76A 3.5468 no . 2_665
H47A H76B 2.6265 no . 2_665
H47A H78B 3.5255 no . 2_665
H47B C21 3.2072 no . .
H47B C23 3.4125 no . .
H47B C73 3.3977 no . .
H47B C74 3.5129 no . .
H47B H21A 2.8785 no . .
H47B H21B 2.6912 no . .
H47B H23A 2.9240 no . .
H47B H23B 3.1102 no . .
H47B H72A 3.0587 no . .
H47B H73A 2.8080 no . .
H47B H74B 2.8749 no . .
H48A C72 3.3329 no . 1_655
H48A C73 3.5337 no . 1_655
H48A C76 3.4927 no . 2_665
H48A C78 3.2901 no . 2_665
H48A H71A 3.0217 no . 1_655
H48A H72B 2.7041 no . 1_655
H48A H73B 2.9524 no . 1_655
H48A H76A 3.0361 no . 2_665
H48A H76B 3.1322 no . 2_665
H48A H78A 2.8410 no . 2_665
H48A H78B 2.8653 no . 2_665
H48B C23 3.4924 no . .
H48B H21A 3.4558 no . .
H48B H23A 3.5008 no . .
H48B H23B 2.6375 no . .
H48B H71A 2.9656 no . 1_655
H48B H73B 2.8796 no . 1_655
H48B H97A 2.8313 no . 1_655
H48B H99B 2.7557 no . 1_655
H49A C23 3.2355 no . .
H49A C25 3.4835 no . .
H49A C71 3.3760 no . .
H49A C72 3.4638 no . .
H49A H23A 2.7079 no . .
H49A H23B 2.8995 no . .
H49A H25A 3.0196 no . .
H49A H25B 3.1524 no . .
H49A H70B 3.0149 no . .
H49A H71B 2.8071 no . .
H49A H72A 2.8154 no . .
H49B C78 3.5474 no . 2_665
H49B H41A 2.7083 no . 2_665
H49B H43B 2.7230 no . 2_665
H49B H70B 3.0883 no . .
H49B H72A 2.8923 no . .
H49B H78B 2.6362 no . 2_665
H49B H80A 3.5325 no . 2_665
H50A C25 3.5350 no . .
H50A H23B 3.4682 no . .
H50A H25A 3.5598 no . .
H50A H25B 2.6693 no . .
H50A H69A 2.9578 no . 1_655
H50A H71A 2.8931 no . 1_655
H50A H95B 2.8794 no . 1_655
H50A H97A 2.7004 no . 1_655
H50B C69 3.5755 no . 1_655
H50B C70 3.3390 no . 1_655
H50B C71 3.5252 no . 1_655
H50B C78 3.5103 no . 2_665
H50B C80 3.2533 no . 2_665
H50B H69A 2.9750 no . 1_655
H50B H70A 2.7331 no . 1_655
H50B H71A 2.9231 no . 1_655
H50B H78A 3.1244 no . 2_665
H50B H78B 3.0845 no . 2_665
H50B H80A 2.7967 no . 2_665
H50B H80B 2.8759 no . 2_665
H51A C80 3.5983 no . 2_665
H51A H39B 2.7836 no . 2_665
H51A H41A 2.7620 no . 2_665
H51A H68A 3.1158 no . .
H51A H70B 2.8960 no . .
H51A H80A 2.6793 no . 2_665
H51B C25 3.2902 no . .
H51B C27 3.5534 no . .
H51B C69 3.3839 no . .
H51B C70 3.4572 no . .
H51B H25A 2.7747 no . .
H51B H25B 2.9297 no . .
H51B H27A 3.1795 no . .
H51B H27B 3.1201 no . .
H51B H68A 3.0277 no . .
H51B H69B 2.8265 no . .
H51B H70B 2.7950 no . .
H52A C67 3.5732 no . 1_655
H52A C68 3.3244 no . 1_655
H52A C69 3.5085 no . 1_655
H52A C80 3.5053 no . 2_665
H52A H67B 2.9860 no . 1_655
H52A H68B 2.7143 no . 1_655
H52A H69A 2.8977 no . 1_655
H52A H80A 3.0379 no . 2_665
H52A H80B 3.1913 no . 2_665
H52B H25B 3.4876 no . .
H52B H27A 2.7195 no . .
H52B H67B 2.9509 no . 1_655
H52B H69A 2.8635 no . 1_655
H52B H93A 2.9424 no . 1_655
H52B H95B 2.7099 no . 1_655
H53A H34A 2.8316 no . 2_665
H53A H36B 3.0402 no . 2_665
H53A H39B 3.0199 no . 2_665
H53A H66B 3.1761 no . .
H53A H68A 2.9799 no . .
H53B C27 3.3404 no . .
H53B C29 3.5980 no . .
H53B C67 3.3934 no . .
H53B C68 3.4729 no . .
H53B H27A 2.9391 no . .
H53B H27B 2.8540 no . .
H53B H29A 3.2035 no . .
H53B H29B 3.1782 no . .
H53B H66B 3.0810 no . .
H53B H67A 2.8192 no . .
H53B H68A 2.8137 no . .
H54A C65 3.5072 no . 1_655
H54A C66 3.2307 no . 1_655
H54A C67 3.4205 no . 1_655
H54A H63A 3.2629 no . 1_655
H54A H63B 3.1258 no . 1_655
H54A H65A 2.9257 no . 1_655
H54A H66A 2.6178 no . 1_655
H54A H67B 2.8118 no . 1_655
H54B C29 3.5694 no . .
H54B C93 3.5414 no . 1_655
H54B H27A 3.3987 no . .
H54B H29B 2.6553 no . .
H54B H65A 2.9861 no . 1_655
H54B H67B 2.8326 no . 1_655
H54B H91A 2.9598 no . 1_655
H54B H93A 2.6125 no . 1_655
H55A C29 3.2706 no . .
H55A C31 3.5555 no . .
H55A C65 3.4155 no . .
H55A C66 3.5599 no . .
H55A H29A 2.8452 no . .
H55A H29B 2.8154 no . .
H55A H31A 3.0930 no . .
H55A H31B 3.2265 no . .
H55A H64B 3.2603 no . .
H55A H65B 2.8011 no . .
H55A H66B 2.9489 no . .
H55B N3 2.9322 no . 2_675
H55B C2 3.3525 no . 2_675
H55B C63 3.4001 no . 1_655
H55B H29B 3.4536 no . .
H55B H31A 3.1120 no . .
H55B H58A 3.4772 no . 1_655
H55B H63A 2.5163 no . 1_655
H55B H63B 3.4524 no . 1_655
H55B H65A 3.2828 no . 1_655
H55B H91A 3.4162 no . 1_655
H56A C33 3.5289 no . 2_665
H56A C34 3.3081 no . 2_665
H56A C35 3.3706 no . 2_665
H56A C36 3.5238 no . 2_665
H56A C66 3.4920 no . .
H56A H33B 2.9724 no . 2_665
H56A H34A 2.4851 no . 2_665
H56A H35A 2.5749 no . 2_665
H56A H36B 2.9492 no . 2_665
H56A H64B 3.1311 no . .
H56A H66B 2.5307 no . .
H56B O9 2.7928 no . 1_655
H56B C58 3.2637 no . 1_655
H56B C63 3.4535 no . 1_655
H56B H33B 3.0160 no . 2_665
H56B H34A 2.9835 no . 2_665
H56B H58A 3.2087 no . 1_655
H56B H58B 2.4971 no . 1_655
H56B H63A 3.0781 no . 1_655
H56B H63B 2.9717 no . 1_655
H56C N4 3.0661 no . 2_675
H56C C3 3.3318 no . 2_675
H56C C64 3.4440 no . .
H56C H33B 3.3769 no . 2_665
H56C H35A 3.1807 no . 2_665
H56C H58A 3.2388 no . 1_655
H56C H58B 3.1769 no . 1_655
H56C H62B 3.3477 no . .
H56C H64B 2.5281 no . .
H56C H66B 3.3105 no . .
H57A O7 3.0902 no . 2_574
H57A O8 2.8225 no . 2_574
H57A O9 3.4974 no . .
H57A O10 3.2544 no . 2_474
H57A O12 2.6380 no . 2_474
H57A H9B 3.2093 no . 1_464
H57B O7 3.5344 no . 2_574
H57B O10 3.1169 no . 2_474
H57B N4 2.7863 no . 2_575
H57B N11 3.2799 no . 1_464
H57B C3 3.3461 no . 2_575
H57B C9 2.8445 no . 1_464
H57B H9A 2.7323 no . 1_464
H57B H9B 2.2667 no . 1_464
H57B H11A 3.4789 no . 1_464
H58A N3 2.8750 no . 2_575
H58A N4 2.7662 no . 2_575
H58A C2 2.9985 no . 2_575
H58A C3 2.8835 no . 2_575
H58A H55B 3.4772 no . 1_455
H58A H56B 3.2087 no . 1_455
H58A H56C 3.2388 no . 1_455
H58B O9 2.3969 no . .
H58B O12 3.3491 no . 2_474
H58B N4 3.4846 no . 2_575
H58B C56 3.2468 no . 1_455
H58B H56B 2.4971 no . 1_455
H58B H56C 3.1769 no . 1_455
H59A O1 2.8702 no . 2_575
H59A N11 3.2789 no . 1_464
H59A C11 3.3046 no . 1_464
H59A H9B 3.3805 no . 1_464
H59A H11A 2.6612 no . 1_464
H59A H11B 3.5203 no . 1_464
H59A H81A 3.5429 no . .
H59A H82A 3.5836 no . .
H59A H82B 3.3101 no . .
H59B O2 3.3878 no . 2_675
H59B N5 2.5109 no . 2_675
H59B C4 3.0478 no . 2_675
H59B H11A 2.9072 no . 1_464
H59B H81A 3.2973 no . .
H59B H82B 3.4452 no . .
H60A Mn1 3.3846 no . 2_675
H60A N1 2.8534 no . 2_675
H60A N4 3.2174 no . 2_675
H60A N5 3.2197 no . 2_675
H60A C3 2.9275 no . 2_675
H60A C4 2.8987 no . 2_675
H60A H82B 3.3442 no . .
H60B N3 2.4708 no . 2_575
H60B C2 3.1340 no . 2_575
H60B C82 3.4372 no . .
H60B H82A 3.3939 no . .
H60B H82B 2.6213 no . .
H60B H88B 3.0067 no . .
H61A O10 3.1699 no . 2_574
H61A N4 2.7841 no . 2_675
H61A N8 3.3343 no . 2_574
H61A C3 3.3466 no . 2_675
H61A H9A 3.4439 no . 1_564
H61B O7 2.8801 no . 2_574
H61B O8 2.6592 no . 2_574
H61B O10 3.3163 no . 2_574
H61B O11 2.8447 no . 1_655
H61B N8 3.0355 no . 2_574
H61B C6 3.2177 no . 2_574
H62A O8 3.5943 no . 2_574
H62A O9 2.7674 no . .
H62A O11 2.9390 no . 1_655
H62A C35 3.4811 no . 2_665
H62A H35A 3.1801 no . 2_665
H62A H35B 3.0307 no . 2_665
H62B O10 3.3694 no . 2_574
H62B O11 3.5166 no . 1_655
H62B N4 2.7905 no . 2_675
H62B C3 3.3602 no . 2_675
H62B H35A 3.1153 no . 2_665
H62B H56C 3.3477 no . .
H63A N3 2.6681 no . 2_575
H63A C2 3.5547 no . 2_575
H63A C55 3.2632 no . 1_455
H63A C56 3.5589 no . 1_455
H63A H54A 3.2629 no . 1_455
H63A H55B 2.5163 no . 1_455
H63A H56B 3.0781 no . 1_455
H63B O9 2.8208 no . .
H63B H35A 3.3751 no . 2_665
H63B H35B 3.2526 no . 2_665
H63B H54A 3.1258 no . 1_455
H63B H55B 3.4524 no . 1_455
H63B H56B 2.9717 no . 1_455
H64A N1 2.6416 no . 2_675
H64A H31B 3.3093 no . .
H64A H88B 3.3185 no . .
H64A H90B 2.9663 no . .
H64B N1 3.5534 no . 2_675
H64B C56 3.1939 no . .
H64B H35A 3.0764 no . 2_665
H64B H55A 3.2603 no . .
H64B H56A 3.1311 no . .
H64B H56C 2.5281 no . .
H65A C54 3.3588 no . 1_455
H65A C90 3.4206 no . .
H65A C91 3.4114 no . .
H65A C92 3.4486 no . .
H65A H54A 2.9257 no . 1_455
H65A H54B 2.9861 no . 1_455
H65A H55B 3.2828 no . 1_455
H65A H90B 2.6387 no . .
H65A H91A 3.0164 no . .
H65A H92A 2.7364 no . .
H65B C29 3.5217 no . .
H65B H29A 2.6005 no . .
H65B H31B 2.7812 no . .
H65B H55A 2.8011 no . .
H65B H90B 2.7632 no . .
H65B H92A 2.7322 no . .
H66A C35 3.4116 no . 2_665
H66A C36 3.4485 no . 2_665
H66A C54 3.5412 no . 1_455
H66A H35A 3.0991 no . 2_665
H66A H35B 3.1881 no . 2_665
H66A H36A 3.4553 no . 2_665
H66A H36B 2.9906 no . 2_665
H66A H54A 2.6178 no . 1_455
H66B C35 3.3460 no . 2_665
H66B C36 3.2510 no . 2_665
H66B C53 3.5492 no . .
H66B C55 3.4843 no . .
H66B C56 3.2062 no . .
H66B H35A 2.7506 no . 2_665
H66B H35B 3.5793 no . 2_665
H66B H36B 2.4917 no . 2_665
H66B H53A 3.1761 no . .
H66B H53B 3.0810 no . .
H66B H55A 2.9489 no . .
H66B H56A 2.5307 no . .
H66B H56C 3.3105 no . .
H67A C27 3.5584 no . .
H67A H27B 2.6406 no . .
H67A H29A 2.7440 no . .
H67A H53B 2.8192 no . .
H67A H92A 2.8564 no . .
H67A H94A 2.8503 no . .
H67B C52 3.3816 no . 1_455
H67B C54 3.2539 no . 1_455
H67B C93 3.4502 no . .
H67B C94 3.5724 no . .
H67B H52A 2.9860 no . 1_455
H67B H52B 2.9509 no . 1_455
H67B H54A 2.8118 no . 1_455
H67B H54B 2.8326 no . 1_455
H67B H92A 2.9142 no . .
H67B H93A 2.9098 no . .
H67B H94A 2.9238 no . .
H68A C36 3.3831 no . 2_665
H68A C51 3.4798 no . .
H68A C53 3.3244 no . .
H68A H36A 3.4308 no . 2_665
H68A H36B 2.5157 no . 2_665
H68A H39B 3.4844 no . 2_665
H68A H40A 3.1171 no . 2_665
H68A H51A 3.1158 no . .
H68A H51B 3.0277 no . .
H68A H53A 2.9799 no . .
H68A H53B 2.8137 no . .
H68B C36 3.4842 no . 2_665
H68B H36A 3.1179 no . 2_665
H68B H36B 2.9246 no . 2_665
H68B H40A 3.1701 no . 2_665
H68B H52A 2.7143 no . 1_455
H68B H80B 2.9016 no . 2_565
H69A C50 3.3821 no . 1_455
H69A C52 3.3098 no . 1_455
H69A C95 3.4426 no . .
H69A H50A 2.9578 no . 1_455
H69A H50B 2.9750 no . 1_455
H69A H52A 2.8977 no . 1_455
H69A H52B 2.8635 no . 1_455
H69A H94A 3.0318 no . .
H69A H95B 2.8373 no . .
H69A H96B 3.0030 no . .
H69B C25 3.5414 no . .
H69B C27 3.5904 no . .
H69B H25A 2.6338 no . .
H69B H27B 2.7061 no . .
H69B H51B 2.8265 no . .
H69B H94A 2.9189 no . .
H69B H96B 2.8864 no . .
H70A C80 3.4031 no . 2_565
H70A H40A 3.1148 no . 2_665
H70A H42B 2.9461 no . 2_665
H70A H50B 2.7331 no . 1_455
H70A H78A 2.9630 no . 2_565
H70A H80B 2.4681 no . 2_565
H70B C41 3.5785 no . 2_665
H70B C49 3.4566 no . .
H70B C51 3.2767 no . .
H70B H40A 3.0762 no . 2_665
H70B H41A 2.9992 no . 2_665
H70B H42B 3.0620 no . 2_665
H70B H49A 3.0149 no . .
H70B H49B 3.0883 no . .
H70B H51A 2.8960 no . .
H70B H51B 2.7950 no . .
H71A C48 3.4099 no . 1_455
H71A C50 3.3353 no . 1_455
H71A C97 3.3818 no . .
H71A H48A 3.0217 no . 1_455
H71A H48B 2.9656 no . 1_455
H71A H50A 2.8931 no . 1_455
H71A H50B 2.9231 no . 1_455
H71A H96B 3.0315 no . .
H71A H97A 2.7416 no . .
H71A H98A 3.0161 no . .
H71B C23 3.5214 no . .
H71B C25 3.5308 no . .
H71B H23A 2.6301 no . .
H71B H25A 2.6449 no . .
H71B H49A 2.8071 no . .
H71B H96B 2.9481 no . .
H71B H98A 2.9124 no . .
H72A C42 3.5626 no . 2_665
H72A C43 3.3827 no . 2_665
H72A C47 3.4861 no . .
H72A C49 3.2885 no . .
H72A H42B 2.9373 no . 2_665
H72A H43B 2.7512 no . 2_665
H72A H44A 3.0938 no . 2_665
H72A H47A 3.0953 no . .
H72A H47B 3.0587 no . .
H72A H49A 2.8154 no . .
H72A H49B 2.8923 no . .
H72B C48 3.5966 no . 1_455
H72B C78 3.5440 no . 2_565
H72B H42B 2.8631 no . 2_665
H72B H44A 2.9270 no . 2_665
H72B H48A 2.7041 no . 1_455
H72B H76A 3.0181 no . 2_565
H72B H78A 2.5925 no . 2_565
H73A C21 3.5453 no . .
H73A C23 3.5115 no . .
H73A H10B 2.8813 no . .
H73A H21B 2.6677 no . .
H73A H23A 2.6176 no . .
H73A H47B 2.8080 no . .
H73A H98A 2.9522 no . .
H73B C46 3.4276 no . 1_455
H73B C48 3.3433 no . 1_455
H73B C98 3.5985 no . .
H73B C99 3.3697 no . .
H73B C100 3.5847 no . .
H73B H10B 2.9683 no . .
H73B H46A 2.9545 no . 1_455
H73B H46B 3.0740 no . 1_455
H73B H48A 2.9524 no . 1_455
H73B H48B 2.8796 no . 1_455
H73B H98A 3.0085 no . .
H73B H99B 2.7450 no . .
H74A C46 3.5497 no . 1_455
H74A H44A 2.8026 no . 2_665
H74A H45A 3.5344 no . 2_665
H74A H46A 3.5861 no . 1_455
H74A H46B 2.6729 no . 1_455
H74A H46B 2.9762 no . 2_665
H74A H74A 3.0364 no . 2_565
H74A H76A 2.6902 no . 2_565
H74B C44 3.5231 no . 2_665
H74B C45 3.4875 no . .
H74B C45 3.3204 no . 2_665
H74B C47 3.3356 no . .
H74B H44A 2.9454 no . 2_665
H74B H45A 3.0726 no . .
H74B H45A 2.6542 no . 2_665
H74B H45B 3.0687 no . .
H74B H46B 3.1329 no . 2_665
H74B H47A 2.9230 no . .
H74B H47B 2.8749 no . .
H75A C44 3.4686 no . 1_455
H75A C46 3.3263 no . 1_455
H75A C100 3.5943 no . .
H75A C101 3.3985 no . .
H75A C102 3.5772 no . .
H75A H10B 2.9913 no . .
H75A H10D 2.8080 no . .
H75A H10F 2.9168 no . .
H75A H44A 3.1583 no . 1_455
H75A H44B 2.9709 no . 1_455
H75A H46A 2.8354 no . 1_455
H75A H46B 2.9601 no . 1_455
H75B C21 3.5624 no . .
H75B H10B 2.9452 no . .
H75B H10F 2.8107 no . .
H75B H19B 2.7942 no . .
H75B H21B 2.6531 no . .
H75B H45B 2.7982 no . .
H76A C44 3.5274 no . 1_455
H76A H44A 2.6707 no . 1_455
H76A H44B 3.5357 no . 1_455
H76A H46B 3.5582 no . 1_455
H76A H46B 2.7949 no . 2_665
H76A H47A 3.5468 no . 2_665
H76A H48A 3.0361 no . 2_665
H76A H72B 3.0181 no . 2_565
H76A H74A 2.6902 no . 2_565
H76B C43 3.4728 no . .
H76B C45 3.3838 no . .
H76B C46 3.4916 no . 2_665
H76B C47 3.2970 no . 2_665
H76B H43A 3.0842 no . .
H76B H43B 3.0144 no . .
H76B H45A 2.9440 no . .
H76B H45A 3.5351 no . 2_665
H76B H45B 2.9520 no . .
H76B H46B 2.9240 no . 2_665
H76B H47A 2.6265 no . 2_665
H76B H48A 3.1322 no . 2_665
H77A C42 3.5555 no . 1_455
H77A C44 3.3150 no . 1_455
H77A C102 3.5956 no . .
H77A C103 3.4541 no . .
H77A H10F 2.9574 no . .
H77A H10G 2.8375 no . .
H77A H10J 3.1232 no . .
H77A H42A 3.0224 no . 1_455
H77A H42B 3.2990 no . 1_455
H77A H44A 2.9697 no . 1_455
H77A H44B 2.7918 no . 1_455
H77B H10F 2.9252 no . .
H77B H10J 2.8959 no . .
H77B H17B 2.9891 no . .
H77B H19B 2.7783 no . .
H77B H43A 2.7373 no . .
H78A C42 3.5428 no . 1_455
H78A C72 3.5373 no . 2_565
H78A H42A 3.5103 no . 1_455
H78A H42B 2.7198 no . 1_455
H78A H44A 3.4425 no . 1_455
H78A H48A 2.8410 no . 2_665
H78A H50B 3.1244 no . 2_665
H78A H70A 2.9630 no . 2_565
H78A H72B 2.5925 no . 2_565
H78B C41 3.4398 no . .
H78B C43 3.4436 no . .
H78B C48 3.4499 no . 2_665
H78B C49 3.2808 no . 2_665
H78B H41A 2.9160 no . .
H78B H41B 3.1058 no . .
H78B H43A 3.0739 no . .
H78B H43B 2.9506 no . .
H78B H47A 3.5255 no . 2_665
H78B H48A 2.8653 no . 2_665
H78B H49B 2.6362 no . 2_665
H78B H50B 3.0845 no . 2_665
H79A N6 2.7860 no . 2_565
H79A C41 3.4669 no . .
H79A H10J 3.0516 no . .
H79A H17B 3.0598 no . .
H79A H39A 3.2288 no . .
H79A H41A 3.4329 no . .
H79A H41B 2.6346 no . .
H79B N10 3.1068 no . 2_565
H79B C8 3.2331 no . 2_565
H79B C42 3.3146 no . 1_455
H79B H10J 3.2352 no . .
H79B H40A 3.4343 no . 1_455
H79B H40B 3.1029 no . 1_455
H79B H42A 2.7666 no . 1_455
H79B H42B 2.9816 no . 1_455
H80A C39 3.3040 no . .
H80A C41 3.4505 no . .
H80A C50 3.4120 no . 2_665
H80A C51 3.2906 no . 2_665
H80A H39A 3.0312 no . .
H80A H39B 2.6921 no . .
H80A H41A 2.8783 no . .
H80A H41B 3.1872 no . .
H80A H49B 3.5325 no . 2_665
H80A H50B 2.7967 no . 2_665
H80A H51A 2.6793 no . 2_665
H80A H52A 3.0379 no . 2_665
H80B C70 3.4110 no . 2_565
H80B H36A 3.5938 no . 1_455
H80B H40A 2.9148 no . 1_455
H80B H42B 3.4010 no . 1_455
H80B H50B 2.8759 no . 2_665
H80B H52A 3.1913 no . 2_665
H80B H68B 2.9016 no . 2_565
H80B H70A 2.4681 no . 2_565
H80C N6 3.1699 no . 2_565
H80C N9 2.7751 no . 2_565
H80C C7 2.7959 no . 2_565
H80C C8 3.5249 no . 2_565
H80C H34B 3.5462 no . .
H80C H36A 3.3372 no . 1_455
H80C H39A 3.2091 no . .
H80C H39B 3.3864 no . .
H80C H40A 3.5130 no . 1_455
H81A O2 3.0467 no . 2_675
H81A N5 2.3973 no . 2_675
H81A C4 3.2312 no . 2_675
H81A H59A 3.5429 no . .
H81A H59B 3.2973 no . .
H81B O1 2.9876 no . 2_575
H81B O3 3.1053 no . 1_464
H81B O5 2.7330 no . 1_464
H81B H11B 3.4336 no . 1_464
H82A O1 2.4844 no . 2_575
H82A N2 3.2083 no . 2_575
H82A N3 3.1845 no . 2_575
H82A C1 2.9819 no . 2_575
H82A C2 2.9869 no . 2_575
H82A H59A 3.5836 no . .
H82A H60B 3.3939 no . .
H82B O1 3.5617 no . 2_575
H82B N3 3.3806 no . 2_575
H82B N5 3.0960 no . 2_675
H82B C4 3.2414 no . 2_675
H82B C59 3.5540 no . .
H82B C60 3.2773 no . .
H82B H59A 3.3101 no . .
H82B H59B 3.4452 no . .
H82B H60A 3.3442 no . .
H82B H60B 2.6213 no . .
H83A O3 3.2297 no . 1_464
H83A O5 3.3997 no . 1_464
H83A O6 2.8311 no . 1_464
H83A H14A 3.2891 no . 2_575
H83A H14B 3.0892 no . 2_575
H83A H18B 3.5348 no . 2_575
H83B O4 3.5770 no . 2_675
H83B C104 3.3176 no . 2_575
H83B H10E 3.0584 no . 2_575
H83B H10I 2.3671 no . 2_575
H83B H16A 3.5641 no . 2_575
H83B H18B 2.9586 no . 2_575
H84A C18 3.2023 no . 2_575
H84A C20 3.0058 no . 2_575
H84A C102 3.4695 no . 2_575
H84A H10A 3.5383 no . 2_575
H84A H10E 2.5026 no . 2_575
H84A H10I 3.4795 no . 2_575
H84A H18A 3.1820 no . 2_575
H84A H18B 2.5148 no . 2_575
H84A H20A 2.8919 no . 2_575
H84A H20B 2.3288 no . 2_575
H84B O6 2.7117 no . 1_464
H84B N2 2.5136 no . 2_575
H84B C1 3.2382 no . 2_575
H84B H18A 3.3740 no . 2_575
H84B H18B 3.3916 no . 2_575
H84B H20A 3.2461 no . 2_575
H84B H20B 3.4312 no . 2_575
H85A O4 3.1077 no . 2_675
H85A O6 2.7642 no . 1_564
H85A N2 3.4363 no . 2_675
H85A H10E 3.4218 no . 2_575
H85A H10H 3.2118 no . 2_575
H85A H10I 3.5199 no . 2_575
H85A H12A 3.4670 no . 2_675
H85B O4 3.2996 no . 2_675
H85B O5 3.5138 no . 1_564
H85B O6 3.2592 no . 1_564
H85B N2 3.1001 no . 2_675
H85B N5 2.7312 no . 2_675
H85B C1 3.1186 no . 2_675
H85B C4 2.8521 no . 2_675
H86A N1 3.3306 no . 2_675
H86A N2 2.9214 no . 2_675
H86A C1 2.9004 no . 2_675
H86A C4 3.4107 no . 2_675
H86A H32C 3.5156 no . .
H86B N2 3.4572 no . 2_675
H86B C100 3.4085 no . 2_575
H86B C101 3.2778 no . 2_575
H86B C102 3.1946 no . 2_575
H86B H10A 2.6875 no . 2_575
H86B H10C 2.9004 no . 2_575
H86B H10E 2.4453 no . 2_575
H86B H10H 3.5498 no . 2_575
H87A N2 2.9230 no . 2_575
H87A N3 3.2042 no . 2_575
H87A C1 3.1171 no . 2_575
H87A C2 3.2728 no . 2_575
H87A H32A 3.5611 no . 1_455
H87A H32C 3.4377 no . 1_455
H87B C20 3.3844 no . 2_575
H87B C22 3.3702 no . 2_575
H87B C100 3.5872 no . 2_575
H87B H10A 2.6345 no . 2_575
H87B H10E 3.4818 no . 2_575
H87B H20A 3.2471 no . 2_575
H87B H20B 2.7071 no . 2_575
H87B H22A 2.7125 no . 2_575
H87B H22B 3.2050 no . 2_575
H88A C32 3.3638 no . .
H88A H10A 3.1014 no . 2_575
H88A H32B 2.7314 no . .
H88A H32C 3.1705 no . .
H88A H98B 3.1787 no . 2_575
H88B N1 3.3428 no . 2_675
H88B N3 2.7480 no . 2_575
H88B C2 3.5703 no . 2_575
H88B H60B 3.0067 no . .
H88B H64A 3.3185 no . .
H89A C22 3.3184 no . 2_575
H89A C24 3.3119 no . 2_575
H89A H22A 2.7251 no . 2_575
H89A H22B 3.0885 no . 2_575
H89A H24A 2.7182 no . 2_575
H89A H24B 3.0857 no . 2_575
H89A H32A 3.1597 no . 1_455
H89A H98B 2.8872 no . 2_575
H89B N3 2.6405 no . 2_575
H89B C2 3.2536 no . 2_575
H89B C31 3.4156 no . 1_455
H89B C32 3.3916 no . 1_455
H89B H31A 2.6856 no . 1_455
H89B H32A 2.9277 no . 1_455
H89B H32C 3.3722 no . 1_455
H90A C30 3.4039 no . .
H90A C31 3.3812 no . .
H90A C32 3.4280 no . .
H90A H30B 2.6490 no . .
H90A H31B 2.9714 no . .
H90A H32B 2.6988 no . .
H90A H96A 2.8142 no . 2_575
H90A H98B 2.8136 no . 2_575
H90B C64 3.4754 no . .
H90B C65 3.0700 no . .
H90B H30B 3.5055 no . .
H90B H31B 2.8287 no . .
H90B H32B 3.5439 no . .
H90B H64A 2.9663 no . .
H90B H65A 2.6387 no . .
H90B H65B 2.7632 no . .
H91A C29 3.5683 no . 1_455
H91A H29B 2.7630 no . 1_455
H91A H30A 3.2495 no . 1_455
H91A H31A 2.8881 no . 1_455
H91A H54B 2.9598 no . 1_455
H91A H55B 3.4162 no . 1_455
H91A H65A 3.0164 no . .
H91B C24 3.3639 no . 2_575
H91B C26 3.3380 no . 2_575
H91B H24A 2.8847 no . 2_575
H91B H24B 3.0036 no . 2_575
H91B H26A 2.8181 no . 2_575
H91B H26B 3.0182 no . 2_575
H91B H29B 3.4256 no . 1_455
H91B H30A 2.8628 no . 1_455
H91B H31A 3.4675 no . 1_455
H91B H96A 3.3412 no . 2_575
H92A C29 3.4502 no . .
H92A C65 3.1631 no . .
H92A C67 3.2906 no . .
H92A H28B 3.1598 no . .
H92A H29A 2.7546 no . .
H92A H30B 3.2116 no . .
H92A H65A 2.7364 no . .
H92A H65B 2.7322 no . .
H92A H67A 2.8564 no . .
H92A H67B 2.9142 no . .
H92B C94 3.5409 no . 2_575
H92B C96 3.5592 no . 2_575
H92B H26A 3.2335 no . 2_575
H92B H28B 2.7803 no . .
H92B H29A 3.4055 no . .
H92B H30B 2.8071 no . .
H92B H94B 2.6502 no . 2_575
H92B H96A 2.6766 no . 2_575
H93A C54 3.5653 no . 1_455
H93A H27A 2.7947 no . 1_455
H93A H28A 3.4443 no . 1_455
H93A H29B 2.9050 no . 1_455
H93A H52B 2.9424 no . 1_455
H93A H54B 2.6125 no . 1_455
H93A H67B 2.9098 no . .
H93B C26 3.4175 no . 2_575
H93B C28 3.4655 no . 1_455
H93B C28 3.3634 no . 2_575
H93B H26A 2.9607 no . 2_575
H93B H26B 3.0361 no . 2_575
H93B H27A 3.1724 no . 1_455
H93B H28A 2.7664 no . 1_455
H93B H28A 3.0293 no . 2_575
H93B H28B 2.8472 no . 2_575
H93B H29B 3.2441 no . 1_455
H93B H94B 3.5512 no . 2_575
H94A C27 3.4114 no . .
H94A C67 3.3140 no . .
H94A C69 3.3924 no . .
H94A H26A 2.9991 no . .
H94A H27B 2.7957 no . .
H94A H28B 3.0229 no . .
H94A H67A 2.8503 no . .
H94A H67B 2.9238 no . .
H94A H69A 3.0318 no . .
H94A H69B 2.9189 no . .
H94B C92 3.5239 no . 2_575
H94B C94 3.5183 no . 2_575
H94B H26A 2.8754 no . .
H94B H28B 2.8677 no . .
H94B H28B 3.0244 no . 2_575
H94B H92B 2.6502 no . 2_575
H94B H93B 3.5512 no . 2_575
H94B H94B 2.6436 no . 2_575
H95A C26 3.4115 no . 1_455
H95A C28 3.4494 no . 2_575
H95A C30 3.3687 no . 2_575
H95A H25B 3.0365 no . 1_455
H95A H26B 2.7603 no . 1_455
H95A H27A 3.1332 no . 1_455
H95A H28A 3.0967 no . 2_575
H95A H28B 2.9675 no . 2_575
H95A H30A 3.0674 no . 2_575
H95A H30B 2.8143 no . 2_575
H95B H25B 2.8051 no . 1_455
H95B H26B 3.5694 no . 1_455
H95B H27A 2.9321 no . 1_455
H95B H50A 2.8794 no . 1_455
H95B H52B 2.7099 no . 1_455
H95B H69A 2.8373 no . .
H96A C90 3.5929 no . 2_575
H96A C92 3.5235 no . 2_575
H96A H24A 2.9535 no . .
H96A H26A 2.9039 no . .
H96A H30B 2.8967 no . 2_575
H96A H90A 2.8142 no . 2_575
H96A H91B 3.3412 no . 2_575
H96A H92B 2.6766 no . 2_575
H96B C24 3.5875 no . .
H96B C25 3.4165 no . .
H96B C26 3.5564 no . .
H96B C69 3.3721 no . .
H96B C71 3.4094 no . .
H96B H24A 2.9237 no . .
H96B H25A 2.8619 no . .
H96B H26A 2.9044 no . .
H96B H69A 3.0030 no . .
H96B H69B 2.8864 no . .
H96B H71A 3.0315 no . .
H96B H71B 2.9481 no . .
H97A H23B 2.7897 no . 1_455
H97A H25B 2.9446 no . 1_455
H97A H48B 2.8313 no . 1_455
H97A H50A 2.7004 no . 1_455
H97A H71A 2.7416 no . .
H97B C23 3.5285 no . 1_455
H97B C24 3.3590 no . 1_455
H97B C30 3.4507 no . 2_575
H97B C32 3.3186 no . 2_575
H97B H23B 2.9247 no . 1_455
H97B H24B 2.7446 no . 1_455
H97B H25B 3.0484 no . 1_455
H97B H30A 3.1476 no . 2_575
H97B H30B 2.9292 no . 2_575
H97B H32A 3.0656 no . 2_575
H97B H32B 2.7646 no . 2_575
H98A C22 3.5927 no . .
H98A C23 3.4337 no . .
H98A C24 3.5199 no . .
H98A C71 3.3885 no . .
H98A C73 3.4018 no . .
H98A H22A 2.9147 no . .
H98A H23A 2.9142 no . .
H98A H24A 2.8270 no . .
H98A H71A 3.0161 no . .
H98A H71B 2.9124 no . .
H98A H73A 2.9522 no . .
H98A H73B 3.0085 no . .
H98B C89 3.4708 no . 2_575
H98B C90 3.5501 no . 2_575
H98B H22A 3.0236 no . .
H98B H24A 2.9003 no . .
H98B H32B 2.8076 no . 2_575
H98B H88A 3.1787 no . 2_575
H98B H89A 2.8872 no . 2_575
H98B H90A 2.8136 no . 2_575
H99A C21 3.5283 no . 1_455
H99A C22 3.3667 no . 1_455
H99A C32 3.3154 no . 2_575
H99A H20A 3.5459 no . 1_455
H99A H21A 2.9417 no . 1_455
H99A H22B 2.7336 no . 1_455
H99A H23B 3.1080 no . 1_455
H99A H32A 3.1068 no . 2_575
H99A H32B 2.7574 no . 2_575
H99B H21A 2.7342 no . 1_455
H99B H22B 3.5693 no . 1_455
H99B H23B 2.9297 no . 1_455
H99B H46A 2.8543 no . 1_455
H99B H48B 2.7557 no . 1_455
H99B H73B 2.7450 no . .

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

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FLC17
_database_code_depnum_ccdc_archive 'CCDC 1507303'
_audit_update_record             
;
2017-02-09 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C50 H106 Mn N9 O6'
_chemical_formula_moiety         'C50 H106 Mn N9 O6'
_chemical_formula_weight         984.38
_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

#------------------------------------------------------------------------------
_cell_length_a                   8.7376
_cell_length_b                   12.7294
_cell_length_c                   26.6568
_cell_angle_alpha                98.6350
_cell_angle_beta                 90.5610
_cell_angle_gamma                99.0850
_cell_volume                     2892.8024
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6128
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.42
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084.00
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.946

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

_diffrn_ambient_temperature      223
_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            22494
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         3.040
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_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             12515
_reflns_number_gt                5979
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2235
_refine_ls_wR_factor_gt          0.1785
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12515
_refine_ls_number_parameters     595
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0858P)²+0.0000P] 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         0.48
_refine_diff_density_min         -0.44
_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)
;
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)
;
Mn Mn 0.3368 0.7283
;
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 0.72767(6) 0.36264(5) 0.65328(2) 0.03481(19) Uani 1 2 d . . .
O1 O 0.5929(3) 0.2640(2) 0.57435(9) 0.0371(6) Uani 1 2 d . . .
O2 O 0.6051(4) 0.0450(2) 0.53939(12) 0.0633(9) Uani 1 2 d . . .
O3 O 0.6398(4) -0.0710(3) 0.61816(12) 0.0643(9) Uani 1 2 d . . .
O4 O 0.9165(4) 0.0799(3) 0.51751(18) 0.1095(15) Uani 1 2 d . . .
O5 O 0.7928(3) -0.2305(3) 0.56590(12) 0.0604(9) Uani 1 2 d . . .
O6 O 0.7149(3) -0.2546(3) 0.46152(13) 0.0690(10) Uani 1 2 d . . .
N1 N 0.6855(4) 0.1311(3) 0.68422(14) 0.0469(9) Uani 1 2 d . . .
N2 N 0.3872(4) 0.3740(3) 0.68669(15) 0.0551(10) Uani 1 2 d . . .
N3 N 0.7162(4) 0.5663(3) 0.60047(13) 0.0453(9) Uani 1 2 d . . .
N4 N 1.0112(4) 0.3116(3) 0.58685(14) 0.0511(10) Uani 1 2 d . . .
N5 N 0.8172(4) 0.4218(3) 0.70151(13) 0.0477(9) Uani 1 2 d . . .
N6 N 1.2866(3) 0.6772(3) 0.51736(12) 0.0366(8) Uani 1 2 d . . .
N7 N 1.2578(3) 0.6188(2) 0.60553(11) 0.0293(7) Uani 1 2 d . . .
N8 N 1.2050(4) -0.0539(3) 0.65415(13) 0.0428(8) Uani 1 2 d . . .
N9 N 1.1330(3) 0.1197(3) 0.70466(12) 0.0341(7) Uani 1 2 d . . .
C1 C 0.6997(4) 0.2151(3) 0.67227(15) 0.0368(9) Uani 1 2 d . . .
C2 C 0.5137(5) 0.3711(3) 0.67450(15) 0.0391(10) Uani 1 2 d . . .
C3 C 0.7198(4) 0.4906(3) 0.61891(15) 0.0347(9) Uani 1 2 d . . .
C4 C 0.9077(4) 0.3303(3) 0.61181(15) 0.0378(9) Uani 1 2 d . . .
C5 C 1.3573(5) 0.5796(3) 0.51921(16) 0.0481(11) Uani 1 2 d . . .
C6 C 1.3163(5) 0.5336(3) 0.56854(15) 0.0408(10) Uani 1 2 d . . .
C7 C 1.1221(4) 0.6544(4) 0.52913(17) 0.0526(12) Uani 1 2 d . . .
C8 C 1.1043(4) 0.6361(4) 0.58521(15) 0.0432(10) Uani 1 2 d . . .
C9 C 1.3651(5) 0.7628(3) 0.55701(15) 0.0430(10) Uani 1 2 d . . .
C10 C 1.3720(4) 0.7214(3) 0.60821(14) 0.0374(9) Uani 1 2 d . . .
C11 C 1.2443(4) 0.5785(3) 0.65610(14) 0.0350(9) Uani 1 2 d . . .
C12 C 1.1591(5) 0.6414(3) 0.69696(14) 0.0397(10) Uani 1 2 d . . .
C13 C 1.1816(5) 0.6000(4) 0.74716(15) 0.0453(10) Uani 1 2 d . . .
C14 C 1.0715(5) 0.6336(3) 0.78812(16) 0.0457(10) Uani 1 2 d . . .
C15 C 1.0815(5) 0.7534(3) 0.80631(15) 0.0417(10) Uani 1 2 d . . .
C16 C 0.9768(5) 0.7782(3) 0.85059(16) 0.0451(10) Uani 1 2 d . . .
C17 C 0.9833(5) 0.8980(3) 0.87157(16) 0.0441(10) Uani 1 2 d . . .
C18 C 0.8734(5) 0.9181(3) 0.91411(16) 0.0443(10) Uani 1 2 d . . .
C19 C 0.8764(5) 1.0358(3) 0.93609(16) 0.0466(11) Uani 1 2 d . . .
C20 C 0.7662(5) 1.0559(3) 0.97849(16) 0.0463(11) Uani 1 2 d . . .
C21 C 0.7661(5) 1.1722(3) 0.99976(17) 0.0473(11) Uani 1 2 d . . .
C22 C 0.6593(5) 1.1927(3) 1.04311(16) 0.0452(10) Uani 1 2 d . . .
C23 C 0.6586(5) 1.3119(3) 1.06294(17) 0.0458(11) Uani 1 2 d . . .
C24 C 0.5574(5) 1.3325(3) 1.10843(16) 0.0454(11) Uani 1 2 d . . .
C25 C 0.5561(5) 1.4528(3) 1.12625(16) 0.0457(11) Uani 1 2 d . . .
C26 C 0.4573(5) 1.4770(4) 1.17198(17) 0.0523(12) Uani 1 2 d . . .
C27 C 0.4533(5) 1.5969(4) 1.18680(18) 0.0598(13) Uani 1 2 d . . .
C28 C 1.3075(5) -0.0156(3) 0.69844(18) 0.0484(11) Uani 1 2 d . . .
C29 C 1.2865(4) 0.0985(3) 0.72386(16) 0.0446(11) Uani 1 2 d . . .
C30 C 1.0451(5) -0.0729(3) 0.67171(18) 0.0520(12) Uani 1 2 d . . .
C31 C 1.0101(4) 0.0245(3) 0.70946(17) 0.0451(11) Uani 1 2 d . . .
C32 C 1.2163(6) 0.0322(4) 0.62270(17) 0.0639(14) Uani 1 2 d . . .
C33 C 1.1463(6) 0.1305(4) 0.64950(16) 0.0533(12) Uani 1 2 d . . .
C34 C 1.0896(4) 0.2233(3) 0.73337(15) 0.0401(10) Uani 1 2 d . . .
C35 C 1.0384(5) 0.2183(3) 0.78699(16) 0.0444(10) Uani 1 2 d . . .
C36 C 1.0149(5) 0.3313(3) 0.81197(16) 0.0428(10) Uani 1 2 d . . .
C37 C 0.9441(5) 0.3340(3) 0.86430(16) 0.0440(10) Uani 1 2 d . . .
C38 C 0.9306(4) 0.4492(3) 0.88794(16) 0.0415(10) Uani 1 2 d . . .
C39 C 0.8426(5) 0.4607(3) 0.93741(15) 0.0418(10) Uani 1 2 d . . .
C40 C 0.8324(5) 0.5774(3) 0.95743(15) 0.0424(10) Uani 1 2 d . . .
C41 C 0.7387(5) 0.5951(3) 1.00504(16) 0.0432(10) Uani 1 2 d . . .
C42 C 0.7344(5) 0.7142(3) 1.02470(16) 0.0428(10) Uani 1 2 d . . .
C43 C 0.6323(5) 0.7343(3) 1.06983(16) 0.0461(11) Uani 1 2 d . . .
C44 C 0.6326(5) 0.8524(3) 1.09055(17) 0.0486(11) Uani 1 2 d . . .
C45 C 0.5203(5) 0.8736(3) 1.13260(16) 0.0458(10) Uani 1 2 d . . .
C46 C 0.5275(5) 0.9917(3) 1.15372(17) 0.0482(11) Uani 1 2 d . . .
C47 C 0.4108(5) 1.0154(3) 1.19400(16) 0.0438(10) Uani 1 2 d . . .
C48 C 0.4199(5) 1.1346(3) 1.21500(16) 0.0448(10) Uani 1 2 d . . .
C49 C 0.3058(5) 1.1598(4) 1.25582(17) 0.0480(11) Uani 1 2 d . . .
C50 C 0.3155(5) 1.2786(4) 1.27588(18) 0.0608(13) Uani 1 2 d . . .
H5A H 1.47025 0.59743 0.51748 0.0578 Uiso 1 2 calc R . .
H5B H 1.31955 0.52515 0.48986 0.0578 Uiso 1 2 calc R . .
H6A H 1.23624 0.46959 0.56131 0.0489 Uiso 1 2 calc R . .
H6B H 1.40826 0.51271 0.58313 0.0489 Uiso 1 2 calc R . .
H7A H 1.07169 0.5901 0.50654 0.0631 Uiso 1 2 calc R . .
H7B H 1.071 0.71499 0.52337 0.0631 Uiso 1 2 calc R . .
H8A H 1.07137 0.69899 0.60547 0.0518 Uiso 1 2 calc R . .
H8B H 1.0255 0.57309 0.58718 0.0518 Uiso 1 2 calc R . .
H9A H 1.30888 0.8242 0.56067 0.0516 Uiso 1 2 calc R . .
H9B H 1.47056 0.7875 0.54686 0.0516 Uiso 1 2 calc R . .
H10A H 1.47692 0.70784 0.61518 0.0449 Uiso 1 2 calc R . .
H10B H 1.34609 0.77541 0.63564 0.0449 Uiso 1 2 calc R . .
H11A H 1.34915 0.57817 0.66938 0.0420 Uiso 1 2 calc R . .
H11B H 1.19125 0.50365 0.65016 0.0420 Uiso 1 2 calc R . .
H12A H 1.04838 0.63126 0.68759 0.0477 Uiso 1 2 calc R . .
H12B H 1.20057 0.71836 0.70048 0.0477 Uiso 1 2 calc R . .
H13A H 1.16797 0.5212 0.74056 0.0543 Uiso 1 2 calc R . .
H13B H 1.28836 0.62628 0.76001 0.0543 Uiso 1 2 calc R . .
H14A H 0.96524 0.60517 0.77533 0.0549 Uiso 1 2 calc R . .
H14B H 1.09002 0.59892 0.81754 0.0549 Uiso 1 2 calc R . .
H15A H 1.05239 0.78821 0.77805 0.0500 Uiso 1 2 calc R . .
H15B H 1.18906 0.78414 0.81681 0.0500 Uiso 1 2 calc R . .
H16A H 1.00483 0.74133 0.87827 0.0541 Uiso 1 2 calc R . .
H16B H 0.86953 0.74767 0.83962 0.0541 Uiso 1 2 calc R . .
H17A H 1.08938 0.92831 0.88401 0.0530 Uiso 1 2 calc R . .
H17B H 0.95829 0.93575 0.84388 0.0530 Uiso 1 2 calc R . .
H18A H 0.8984 0.87958 0.94153 0.0532 Uiso 1 2 calc R . .
H18B H 0.76764 0.88733 0.90147 0.0532 Uiso 1 2 calc R . .
H19A H 0.98208 1.06646 0.94884 0.0559 Uiso 1 2 calc R . .
H19B H 0.85173 1.07433 0.90866 0.0559 Uiso 1 2 calc R . .
H20A H 0.66086 1.02376 0.96593 0.0555 Uiso 1 2 calc R . .
H20B H 0.79233 1.01849 1.00618 0.0555 Uiso 1 2 calc R . .
H21A H 0.7371 1.20916 0.97225 0.0568 Uiso 1 2 calc R . .
H21B H 0.87204 1.20486 1.01141 0.0568 Uiso 1 2 calc R . .
H22A H 0.68996 1.15784 1.07115 0.0542 Uiso 1 2 calc R . .
H22B H 0.55347 1.15873 1.03189 0.0542 Uiso 1 2 calc R . .
H23A H 0.7653 1.3467 1.07245 0.0549 Uiso 1 2 calc R . .
H23B H 0.62254 1.34588 1.03537 0.0549 Uiso 1 2 calc R . .
H24A H 0.59516 1.30086 1.13653 0.0545 Uiso 1 2 calc R . .
H24B H 0.45095 1.2965 1.09939 0.0545 Uiso 1 2 calc R . .
H25A H 0.66296 1.4885 1.13473 0.0549 Uiso 1 2 calc R . .
H25B H 0.51795 1.48389 1.09803 0.0549 Uiso 1 2 calc R . .
H26A H 0.49843 1.44953 1.20089 0.0627 Uiso 1 2 calc R . .
H26B H 0.35121 1.43898 1.16425 0.0627 Uiso 1 2 calc R . .
H27A H 0.38907 1.60792 1.216 0.0717 Uiso 1 2 calc R . .
H27B H 0.55774 1.63483 1.19524 0.0717 Uiso 1 2 calc R . .
H27C H 0.41049 1.62428 1.15859 0.0717 Uiso 1 2 calc R . .
H28A H 1.41521 -0.01451 0.68837 0.0580 Uiso 1 2 calc R . .
H28B H 1.28661 -0.06563 0.72307 0.0580 Uiso 1 2 calc R . .
H29A H 1.28716 0.10253 0.76087 0.0536 Uiso 1 2 calc R . .
H29B H 1.37115 0.15212 0.71507 0.0536 Uiso 1 2 calc R . .
H30A H 1.03037 -0.13732 0.68826 0.0624 Uiso 1 2 calc R . .
H30B H 0.9722 -0.08579 0.64243 0.0624 Uiso 1 2 calc R . .
H31A H 0.90731 0.04066 0.7016 0.0541 Uiso 1 2 calc R . .
H31B H 1.01134 0.00815 0.74422 0.0541 Uiso 1 2 calc R . .
H32A H 1.16094 0.0044 0.59009 0.0767 Uiso 1 2 calc R . .
H32B H 1.32546 0.05555 0.61591 0.0767 Uiso 1 2 calc R . .
H33A H 1.21368 0.19784 0.64566 0.0639 Uiso 1 2 calc R . .
H33B H 1.04381 0.13121 0.63438 0.0639 Uiso 1 2 calc R . .
H34A H 1.17942 0.28057 0.73441 0.0481 Uiso 1 2 calc R . .
H34B H 1.00589 0.24373 0.71408 0.0481 Uiso 1 2 calc R . .
H35A H 1.11716 0.19287 0.8064 0.0532 Uiso 1 2 calc R . .
H35B H 0.94114 0.16785 0.78662 0.0532 Uiso 1 2 calc R . .
H36A H 1.1154 0.3789 0.8153 0.0514 Uiso 1 2 calc R . .
H36B H 0.94724 0.35969 0.78961 0.0514 Uiso 1 2 calc R . .
H37A H 1.00912 0.30339 0.88661 0.0528 Uiso 1 2 calc R . .
H37B H 0.841 0.28967 0.86108 0.0528 Uiso 1 2 calc R . .
H38A H 0.87881 0.48216 0.86301 0.0498 Uiso 1 2 calc R . .
H38B H 1.03544 0.49017 0.89451 0.0498 Uiso 1 2 calc R . .
H39A H 0.73759 0.41972 0.93143 0.0502 Uiso 1 2 calc R . .
H39B H 0.89522 0.43023 0.96307 0.0502 Uiso 1 2 calc R . .
H40A H 0.78617 0.60847 0.93061 0.0509 Uiso 1 2 calc R . .
H40B H 0.93784 0.61688 0.96476 0.0509 Uiso 1 2 calc R . .
H41A H 0.78324 0.56304 1.03183 0.0518 Uiso 1 2 calc R . .
H41B H 0.63219 0.55752 0.99765 0.0518 Uiso 1 2 calc R . .
H42A H 0.84038 0.75032 1.03433 0.0514 Uiso 1 2 calc R . .
H42B H 0.69762 0.74729 0.99693 0.0514 Uiso 1 2 calc R . .
H43A H 0.66659 0.69884 1.09715 0.0554 Uiso 1 2 calc R . .
H43B H 0.52555 0.70042 1.0598 0.0554 Uiso 1 2 calc R . .
H44A H 0.73762 0.88454 1.1034 0.0583 Uiso 1 2 calc R . .
H44B H 0.60775 0.88915 1.06246 0.0583 Uiso 1 2 calc R . .
H45A H 0.41454 0.84432 1.11948 0.0549 Uiso 1 2 calc R . .
H45B H 0.54241 0.83506 1.16031 0.0549 Uiso 1 2 calc R . .
H46A H 0.51099 1.03068 1.12561 0.0578 Uiso 1 2 calc R . .
H46B H 0.63198 1.0199 1.16828 0.0578 Uiso 1 2 calc R . .
H47A H 0.42703 0.97649 1.22214 0.0526 Uiso 1 2 calc R . .
H47B H 0.30617 0.98764 1.17947 0.0526 Uiso 1 2 calc R . .
H48A H 0.52511 1.16247 1.22894 0.0538 Uiso 1 2 calc R . .
H48B H 0.4023 1.17319 1.18683 0.0538 Uiso 1 2 calc R . .
H49A H 0.20042 1.13164 1.24205 0.0576 Uiso 1 2 calc R . .
H49B H 0.32389 1.12203 1.28422 0.0576 Uiso 1 2 calc R . .
H50A H 0.23938 1.28817 1.30171 0.0729 Uiso 1 2 calc R . .
H50B H 0.41852 1.30702 1.2905 0.0729 Uiso 1 2 calc R . .
H50C H 0.29487 1.31664 1.24827 0.0729 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'


#==============================================================================
# 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 N5 1.528(3) yes . .
Mn1 C1 1.997(4) yes . .
Mn1 C2 1.973(4) yes . .
Mn1 C3 1.995(4) yes . .
Mn1 C4 1.992(4) yes . .
N1 C1 1.149(6) yes . .
N2 C2 1.159(6) yes . .
N3 C3 1.150(6) yes . .
N4 C4 1.161(5) yes . .
N6 C5 1.480(6) yes . .
N6 C7 1.467(5) yes . .
N6 C9 1.476(5) yes . .
N7 C6 1.508(5) yes . .
N7 C8 1.501(5) yes . .
N7 C10 1.505(4) yes . .
N7 C11 1.512(5) yes . .
N8 C28 1.450(5) yes . .
N8 C30 1.473(5) yes . .
N8 C32 1.469(6) yes . .
N9 C29 1.509(5) yes . .
N9 C31 1.509(5) yes . .
N9 C33 1.501(5) yes . .
N9 C34 1.526(5) yes . .
C5 C6 1.541(6) yes . .
C7 C8 1.553(6) yes . .
C9 C10 1.539(6) yes . .
C11 C12 1.524(5) yes . .
C12 C13 1.532(6) yes . .
C13 C14 1.520(6) yes . .
C14 C15 1.518(6) yes . .
C15 C16 1.526(6) yes . .
C16 C17 1.536(6) yes . .
C17 C18 1.512(6) yes . .
C18 C19 1.521(6) yes . .
C19 C20 1.511(6) yes . .
C20 C21 1.504(6) yes . .
C21 C22 1.510(6) yes . .
C22 C23 1.532(6) yes . .
C23 C24 1.524(6) yes . .
C24 C25 1.535(6) yes . .
C25 C26 1.523(6) yes . .
C26 C27 1.524(7) yes . .
C28 C29 1.547(6) yes . .
C30 C31 1.547(6) yes . .
C32 C33 1.560(7) yes . .
C34 C35 1.509(6) yes . .
C35 C36 1.537(6) yes . .
C36 C37 1.529(6) yes . .
C37 C38 1.530(6) yes . .
C38 C39 1.533(6) yes . .
C39 C40 1.517(6) yes . .
C40 C41 1.525(6) yes . .
C41 C42 1.535(6) yes . .
C42 C43 1.520(6) yes . .
C43 C44 1.522(6) yes . .
C44 C45 1.519(6) yes . .
C45 C46 1.515(6) yes . .
C46 C47 1.518(6) yes . .
C47 C48 1.526(6) yes . .
C48 C49 1.516(6) yes . .
C49 C50 1.515(6) yes . .

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
N5 Mn1 C1 97.33(18) yes . . .
N5 Mn1 C2 99.75(17) yes . . .
N5 Mn1 C3 97.56(18) yes . . .
N5 Mn1 C4 98.38(17) yes . . .
C1 Mn1 C2 87.77(16) yes . . .
C1 Mn1 C3 165.02(15) yes . . .
C1 Mn1 C4 90.17(17) yes . . .
C2 Mn1 C3 88.14(17) yes . . .
C2 Mn1 C4 161.87(15) yes . . .
C3 Mn1 C4 89.24(17) yes . . .
C5 N6 C7 109.0(3) yes . . .
C5 N6 C9 107.8(3) yes . . .
C7 N6 C9 108.4(3) yes . . .
C6 N7 C8 108.1(3) yes . . .
C6 N7 C10 107.9(3) yes . . .
C6 N7 C11 107.2(3) yes . . .
C8 N7 C10 109.1(3) yes . . .
C8 N7 C11 112.2(3) yes . . .
C10 N7 C11 112.2(3) yes . . .
C28 N8 C30 107.8(3) yes . . .
C28 N8 C32 108.0(3) yes . . .
C30 N8 C32 108.0(4) yes . . .
C29 N9 C31 108.8(3) yes . . .
C29 N9 C33 108.3(3) yes . . .
C29 N9 C34 111.6(3) yes . . .
C31 N9 C33 108.5(3) yes . . .
C31 N9 C34 110.8(3) yes . . .
C33 N9 C34 108.7(3) yes . . .
Mn1 C1 N1 178.4(3) yes . . .
Mn1 C2 N2 178.8(4) yes . . .
Mn1 C3 N3 177.9(3) yes . . .
Mn1 C4 N4 178.8(4) yes . . .
N6 C5 C6 110.5(3) yes . . .
N7 C6 C5 108.6(3) yes . . .
N6 C7 C8 110.5(3) yes . . .
N7 C8 C7 108.7(3) yes . . .
N6 C9 C10 110.8(3) yes . . .
N7 C10 C9 108.5(3) yes . . .
N7 C11 C12 116.6(3) yes . . .
C11 C12 C13 108.4(4) yes . . .
C12 C13 C14 114.5(4) yes . . .
C13 C14 C15 117.0(4) yes . . .
C14 C15 C16 112.8(3) yes . . .
C15 C16 C17 115.6(3) yes . . .
C16 C17 C18 113.4(3) yes . . .
C17 C18 C19 115.1(3) yes . . .
C18 C19 C20 115.1(3) yes . . .
C19 C20 C21 115.5(4) yes . . .
C20 C21 C22 115.7(4) yes . . .
C21 C22 C23 114.4(3) yes . . .
C22 C23 C24 114.4(4) yes . . .
C23 C24 C25 112.9(3) yes . . .
C24 C25 C26 114.6(4) yes . . .
C25 C26 C27 112.8(4) yes . . .
N8 C28 C29 112.0(4) yes . . .
N9 C29 C28 107.4(3) yes . . .
N8 C30 C31 111.2(3) yes . . .
N9 C31 C30 108.0(3) yes . . .
N8 C32 C33 111.3(4) yes . . .
N9 C33 C32 107.6(4) yes . . .
N9 C34 C35 115.8(3) yes . . .
C34 C35 C36 109.0(4) yes . . .
C35 C36 C37 113.8(4) yes . . .
C36 C37 C38 111.1(3) yes . . .
C37 C38 C39 115.8(3) yes . . .
C38 C39 C40 112.0(3) yes . . .
C39 C40 C41 115.2(3) yes . . .
C40 C41 C42 113.5(3) yes . . .
C41 C42 C43 114.8(3) yes . . .
C42 C43 C44 114.8(4) yes . . .
C43 C44 C45 115.3(4) yes . . .
C44 C45 C46 114.0(4) yes . . .
C45 C46 C47 114.9(3) yes . . .
C46 C47 C48 114.3(3) yes . . .
C47 C48 C49 115.1(3) yes . . .
C48 C49 C50 114.4(4) yes . . .



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

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnNdabco16
_database_code_depnum_ccdc_archive 'CCDC 1507302'
_audit_update_record             
;
2017-02-09 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C48 H97 Mn N9 O3.5'
_chemical_formula_moiety         'C48 H97 Mn N9 O3.5'
_chemical_formula_weight         911.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
_space_group_IT_number           13

#------------------------------------------------------------------------------
_cell_length_a                   28.357(5)
_cell_length_b                   9.3098(15)
_cell_length_c                   21.292(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.394(3)
_cell_angle_gamma                90.0000
_cell_volume                     5444.6(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10262
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004.00
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.944

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

_diffrn_ambient_temperature      223
_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            42879
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         3.071
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_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             12363
_reflns_number_gt                7627
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2044
_refine_ls_wR_factor_gt          0.1611
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         12363
_refine_ls_number_parameters     583
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0948P)²+0.0000P] 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          0.002
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.34
_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)
;
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)
;
Mn Mn 0.3368 0.7283
;
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 0.64343(2) 0.19868(4) 0.60259(2) 0.03530(15) Uani 1 4 d . . .
O1 O 0.58083(9) 0.3441(3) 0.63388(15) 0.0418(5) Uani 1 4 d . . .
O2 O 0.49332(11) -0.1919(3) 0.64973(13) 0.0618(7) Uani 1 4 d . . .
O3 O 0.57318(13) 0.2102(3) 0.75843(15) 0.0673(8) Uani 1 4 d . . .
O4 O 0.5 -0.0048(4) 0.75 0.0595(9) Uani 1 2 d . . .
N1 N 0.67850(11) 0.1801(3) 0.75461(14) 0.0557(7) Uani 1 4 d . . .
N2 N 0.57005(10) -0.0460(3) 0.61459(14) 0.0498(7) Uani 1 4 d . . .
N3 N 0.57802(10) 0.2672(3) 0.46412(13) 0.0517(7) Uani 1 4 d . . .
N4 N 0.69531(9) 0.4955(3) 0.60223(14) 0.0501(7) Uani 1 4 d . . .
N5 N 0.68083(9) 0.1045(3) 0.58206(13) 0.0468(6) Uani 1 4 d . . .
N6 N 0.66938(8) -0.2813(2) 0.74353(11) 0.0340(5) Uani 1 4 d . . .
N7 N 0.61976(9) -0.3911(3) 0.81765(12) 0.0423(6) Uani 1 4 d . . .
N8 N 0.51967(9) 0.3145(3) 0.93480(12) 0.0404(6) Uani 1 4 d . . .
N9 N 0.61150(8) 0.2602(2) 0.96647(11) 0.0327(5) Uani 1 4 d . . .
C1 C 0.66772(11) 0.1884(3) 0.69882(16) 0.0408(7) Uani 1 4 d . . .
C2 C 0.59673(11) 0.0454(3) 0.60967(14) 0.0392(7) Uani 1 4 d . . .
C3 C 0.60242(11) 0.2442(3) 0.51485(15) 0.0392(7) Uani 1 4 d . . .
C4 C 0.67638(10) 0.3866(3) 0.60306(14) 0.0389(7) Uani 1 4 d . . .
C5 C 0.63409(13) -0.2435(3) 0.83788(16) 0.0481(8) Uani 1 4 d . . .
C6 C 0.65998(14) -0.1709(3) 0.79054(18) 0.0562(9) Uani 1 4 d . . .
C7 C 0.66346(12) -0.4764(3) 0.81906(17) 0.0502(8) Uani 1 4 d . . .
C8 C 0.69595(12) -0.4059(4) 0.77915(17) 0.0524(9) Uani 1 4 d . . .
C9 C 0.59020(12) -0.3883(4) 0.75070(15) 0.0490(8) Uani 1 4 d . . .
C10 C 0.62043(12) -0.3355(4) 0.70431(16) 0.0517(8) Uani 1 4 d . . .
C11 C 0.69678(11) -0.2167(3) 0.69802(14) 0.0407(7) Uani 1 4 d . . .
C12 C 0.74839(11) -0.1693(4) 0.72856(16) 0.0473(8) Uani 1 4 d . . .
C13 C 0.77288(11) -0.1162(4) 0.67707(16) 0.0483(8) Uani 1 4 d . . .
C14 C 0.82418(12) -0.0614(4) 0.70453(16) 0.0521(8) Uani 1 4 d . . .
C15 C 0.84818(12) 0.0000(4) 0.65369(16) 0.0524(8) Uani 1 4 d . . .
C16 C 0.89786(12) 0.0659(4) 0.68082(16) 0.0524(8) Uani 1 4 d . . .
C17 C 0.92040(12) 0.1300(4) 0.62940(17) 0.0548(9) Uani 1 4 d . . .
C18 C 0.96939(12) 0.1995(4) 0.65454(17) 0.0550(9) Uani 1 4 d . . .
C19 C 0.99019(12) 0.2642(4) 0.60190(17) 0.0577(9) Uani 1 4 d . . .
C20 C 1.03989(12) 0.3334(4) 0.62588(17) 0.0573(9) Uani 1 4 d . . .
C21 C 1.05991(13) 0.3949(4) 0.57195(18) 0.0641(10) Uani 1 4 d . . .
C22 C 1.11063(12) 0.4586(4) 0.59399(17) 0.0606(10) Uani 1 4 d . . .
C23 C 1.13039(13) 0.5173(5) 0.53968(18) 0.0689(11) Uani 1 4 d . . .
C24 C 1.18133(14) 0.5776(5) 0.55927(19) 0.0684(11) Uani 1 4 d . . .
C25 C 1.19903(16) 0.6385(6) 0.5023(2) 0.0900(15) Uani 1 4 d . . .
C26 C 1.24824(16) 0.7017(5) 0.5190(2) 0.0922(15) Uani 1 4 d . . .
C27 C 0.54150(11) 0.3626(4) 1.00150(15) 0.0500(8) Uani 1 4 d . . .
C28 C 0.59436(11) 0.3142(3) 1.02411(14) 0.0417(7) Uani 1 4 d . . .
C29 C 0.54467(11) 0.3900(3) 0.89214(16) 0.0455(7) Uani 1 4 d . . .
C30 C 0.59994(11) 0.3736(3) 0.91467(15) 0.0397(7) Uani 1 4 d . . .
C31 C 0.52901(12) 0.1605(3) 0.93133(18) 0.0526(8) Uani 1 4 d . . .
C32 C 0.58328(11) 0.1276(3) 0.94083(16) 0.0451(8) Uani 1 4 d . . .
C33 C 0.66558(11) 0.2309(3) 0.98915(15) 0.0427(7) Uani 1 4 d . . .
C34 C 0.68994(11) 0.1698(4) 0.93940(16) 0.0500(8) Uani 1 4 d . . .
C35 C 0.74422(12) 0.1547(4) 0.96887(18) 0.0579(9) Uani 1 4 d . . .
C36 C 0.77094(12) 0.1031(4) 0.92040(17) 0.0580(9) Uani 1 4 d . . .
C37 C 0.82461(12) 0.0693(4) 0.94992(18) 0.0581(9) Uani 1 4 d . . .
C38 C 0.85069(12) 0.0109(4) 0.90120(17) 0.0588(9) Uani 1 4 d . . .
C39 C 0.90240(12) -0.0425(4) 0.92943(17) 0.0568(9) Uani 1 4 d . . .
C40 C 0.92602(12) -0.1055(4) 0.87929(17) 0.0579(9) Uani 1 4 d . . .
C41 C 0.97628(12) -0.1680(4) 0.90625(17) 0.0580(9) Uani 1 4 d . . .
C42 C 0.99764(12) -0.2313(4) 0.85422(17) 0.0575(9) Uani 1 4 d . . .
C43 C 1.04756(13) -0.3009(4) 0.87858(17) 0.0576(9) Uani 1 4 d . . .
C44 C 1.06779(12) -0.3638(4) 0.82439(17) 0.0563(9) Uani 1 4 d . . .
C45 C 1.11671(12) -0.4378(4) 0.84648(17) 0.0550(9) Uani 1 4 d . . .
C46 C 1.13545(12) -0.5006(4) 0.79201(17) 0.0546(9) Uani 1 4 d . . .
C47 C 1.18329(12) -0.5766(4) 0.81300(18) 0.0631(10) Uani 1 4 d . . .
C48 C 1.20074(13) -0.6417(5) 0.7582(2) 0.0702(11) Uani 1 4 d . . .
H1 H 0.5779(15) 0.317(4) 0.6633(19) 0.059(15) Uiso 1 4 d . . .
H2 H 0.5562(17) 0.340(5) 0.612(2) 0.088(18) Uiso 1 4 d . . .
H3 H 0.492(2) -0.074(6) 0.713(2) 0.16(2) Uiso 1 4 d . . .
H4 H 0.5594(17) 0.147(5) 0.756(2) 0.085(19) Uiso 1 4 d . . .
H5A H 0.65594 -0.24463 0.8815 0.0577 Uiso 1 4 calc R . .
H5B H 0.6051 -0.18787 0.83957 0.0577 Uiso 1 4 calc R . .
H6A H 0.63954 -0.09372 0.76693 0.0675 Uiso 1 4 calc R . .
H6B H 0.69085 -0.12888 0.81473 0.0675 Uiso 1 4 calc R . .
H7A H 0.65373 -0.5723 0.80165 0.0603 Uiso 1 4 calc R . .
H7B H 0.68227 -0.4875 0.8641 0.0603 Uiso 1 4 calc R . .
H8A H 0.72668 -0.37387 0.80806 0.0629 Uiso 1 4 calc R . .
H8B H 0.70338 -0.47552 0.74845 0.0629 Uiso 1 4 calc R . .
H9A H 0.56224 -0.32442 0.74764 0.0587 Uiso 1 4 calc R . .
H9B H 0.57779 -0.48496 0.73791 0.0587 Uiso 1 4 calc R . .
H10A H 0.62526 -0.41438 0.67609 0.0621 Uiso 1 4 calc R . .
H10B H 0.60305 -0.25799 0.67691 0.0621 Uiso 1 4 calc R . .
H11A H 0.67843 -0.13347 0.67668 0.0488 Uiso 1 4 calc R . .
H11B H 0.69764 -0.28753 0.66426 0.0488 Uiso 1 4 calc R . .
H12A H 0.76692 -0.25001 0.75204 0.0567 Uiso 1 4 calc R . .
H12B H 0.74806 -0.09213 0.75976 0.0567 Uiso 1 4 calc R . .
H13A H 0.77388 -0.19492 0.64686 0.0579 Uiso 1 4 calc R . .
H13B H 0.7532 -0.0388 0.65244 0.0579 Uiso 1 4 calc R . .
H14A H 0.84426 -0.14051 0.72704 0.0626 Uiso 1 4 calc R . .
H14B H 0.82336 0.01326 0.73667 0.0626 Uiso 1 4 calc R . .
H15A H 0.85131 -0.07691 0.62358 0.0629 Uiso 1 4 calc R . .
H15B H 0.82668 0.07354 0.62878 0.0629 Uiso 1 4 calc R . .
H16A H 0.91975 -0.00813 0.70461 0.0629 Uiso 1 4 calc R . .
H16B H 0.89501 0.14131 0.71177 0.0629 Uiso 1 4 calc R . .
H17A H 0.92365 0.05374 0.59903 0.0658 Uiso 1 4 calc R . .
H17B H 0.89792 0.20193 0.60497 0.0658 Uiso 1 4 calc R . .
H18A H 0.99224 0.12751 0.67817 0.0660 Uiso 1 4 calc R . .
H18B H 0.96645 0.2752 0.68534 0.0660 Uiso 1 4 calc R . .
H19A H 0.96739 0.3368 0.57865 0.0692 Uiso 1 4 calc R . .
H19B H 0.99256 0.18861 0.57081 0.0692 Uiso 1 4 calc R . .
H20A H 1.03757 0.4105 0.6563 0.0687 Uiso 1 4 calc R . .
H20B H 1.06276 0.26152 0.64958 0.0687 Uiso 1 4 calc R . .
H21A H 1.03765 0.46973 0.54963 0.0769 Uiso 1 4 calc R . .
H21B H 1.0605 0.31863 0.54044 0.0769 Uiso 1 4 calc R . .
H22A H 1.10998 0.53615 0.6249 0.0727 Uiso 1 4 calc R . .
H22B H 1.13286 0.38435 0.61687 0.0727 Uiso 1 4 calc R . .
H23A H 1.10845 0.59318 0.51771 0.0827 Uiso 1 4 calc R . .
H23B H 1.12978 0.44026 0.50812 0.0827 Uiso 1 4 calc R . .
H24A H 1.20368 0.50151 0.58011 0.0821 Uiso 1 4 calc R . .
H24B H 1.18238 0.65386 0.59131 0.0821 Uiso 1 4 calc R . .
H25A H 1.19831 0.56129 0.47082 0.1081 Uiso 1 4 calc R . .
H25B H 1.17594 0.7124 0.48095 0.1081 Uiso 1 4 calc R . .
H26A H 1.25605 0.73706 0.47989 0.1106 Uiso 1 4 calc R . .
H26B H 1.24932 0.78058 0.54906 0.1106 Uiso 1 4 calc R . .
H26C H 1.27174 0.62907 0.5389 0.1106 Uiso 1 4 calc R . .
H27A H 0.52285 0.32313 1.03058 0.0600 Uiso 1 4 calc R . .
H27B H 0.53994 0.46757 1.00348 0.0600 Uiso 1 4 calc R . .
H28A H 0.61475 0.39482 1.04442 0.0500 Uiso 1 4 calc R . .
H28B H 0.59717 0.23743 1.05633 0.0500 Uiso 1 4 calc R . .
H29A H 0.53626 0.49225 0.89102 0.0545 Uiso 1 4 calc R . .
H29B H 0.53341 0.35207 0.84801 0.0545 Uiso 1 4 calc R . .
H30A H 0.61313 0.34575 0.87805 0.0477 Uiso 1 4 calc R . .
H30B H 0.61476 0.46515 0.93188 0.0477 Uiso 1 4 calc R . .
H31A H 0.51101 0.12377 0.88902 0.0632 Uiso 1 4 calc R . .
H31B H 0.517 0.11048 0.96479 0.0632 Uiso 1 4 calc R . .
H32A H 0.59293 0.04818 0.97156 0.0541 Uiso 1 4 calc R . .
H32B H 0.58984 0.0996 0.89944 0.0541 Uiso 1 4 calc R . .
H33A H 0.68195 0.32111 1.00543 0.0513 Uiso 1 4 calc R . .
H33B H 0.67089 0.16399 1.02577 0.0513 Uiso 1 4 calc R . .
H34A H 0.6843 0.23356 0.90163 0.0600 Uiso 1 4 calc R . .
H34B H 0.67593 0.07568 0.92489 0.0600 Uiso 1 4 calc R . .
H35A H 0.75748 0.24787 0.98613 0.0694 Uiso 1 4 calc R . .
H35B H 0.74957 0.08668 1.00509 0.0694 Uiso 1 4 calc R . .
H36A H 0.76869 0.17692 0.88695 0.0696 Uiso 1 4 calc R . .
H36B H 0.75483 0.0165 0.8992 0.0696 Uiso 1 4 calc R . .
H37A H 0.84111 0.15698 0.96929 0.0698 Uiso 1 4 calc R . .
H37B H 0.82698 -0.0013 0.98473 0.0698 Uiso 1 4 calc R . .
H38A H 0.85173 0.08654 0.86958 0.0705 Uiso 1 4 calc R . .
H38B H 0.83143 -0.0686 0.87769 0.0705 Uiso 1 4 calc R . .
H39A H 0.92233 0.03777 0.95109 0.0682 Uiso 1 4 calc R . .
H39B H 0.90182 -0.11568 0.9623 0.0682 Uiso 1 4 calc R . .
H40A H 0.92829 -0.03021 0.848 0.0695 Uiso 1 4 calc R . .
H40B H 0.90481 -0.18116 0.85568 0.0695 Uiso 1 4 calc R . .
H41A H 0.99795 -0.0924 0.92903 0.0696 Uiso 1 4 calc R . .
H41B H 0.97438 -0.24296 0.93786 0.0696 Uiso 1 4 calc R . .
H42A H 1.00024 -0.15499 0.82354 0.0690 Uiso 1 4 calc R . .
H42B H 0.975 -0.30355 0.83041 0.0690 Uiso 1 4 calc R . .
H43A H 1.04517 -0.3776 0.90916 0.0691 Uiso 1 4 calc R . .
H43B H 1.07044 -0.2289 0.90215 0.0691 Uiso 1 4 calc R . .
H44A H 1.04419 -0.43308 0.80005 0.0675 Uiso 1 4 calc R . .
H44B H 1.07078 -0.28611 0.79454 0.0675 Uiso 1 4 calc R . .
H45A H 1.14057 -0.36832 0.87015 0.0660 Uiso 1 4 calc R . .
H45B H 1.11397 -0.5149 0.8767 0.0660 Uiso 1 4 calc R . .
H46A H 1.1112 -0.56845 0.76784 0.0655 Uiso 1 4 calc R . .
H46B H 1.13866 -0.42303 0.76225 0.0655 Uiso 1 4 calc R . .
H47A H 1.1804 -0.6528 0.84356 0.0758 Uiso 1 4 calc R . .
H47B H 1.20783 -0.50824 0.83609 0.0758 Uiso 1 4 calc R . .
H48A H 1.23178 -0.68882 0.77531 0.0842 Uiso 1 4 calc R . .
H48B H 1.17711 -0.71145 0.73567 0.0842 Uiso 1 4 calc R . .
H48C H 1.20457 -0.56671 0.72819 0.0842 Uiso 1 4 calc R . .
H49 H 0.5172(16) -0.165(4) 0.633(2) 0.089(15) Uiso 1 4 d . . .
H50 H 0.4712(14) -0.203(4) 0.6187(18) 0.057(12) Uiso 1 4 d . . .
H51 H 0.6046(10) 0.177(5) 0.761(3) 0.12(2) Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 N5 1.522(3) yes . .
Mn1 C1 1.995(3) yes . .
Mn1 C2 1.978(3) yes . .
Mn1 C3 1.985(3) yes . .
Mn1 C4 1.982(3) yes . .
N1 C1 1.153(4) yes . .
N2 C2 1.161(4) yes . .
N3 C3 1.149(4) yes . .
N4 C4 1.150(4) yes . .
N6 C6 1.504(4) yes . .
N6 C8 1.485(4) yes . .
N6 C10 1.517(4) yes . .
N6 C11 1.509(4) yes . .
N7 C5 1.466(4) yes . .
N7 C7 1.466(4) yes . .
N7 C9 1.463(4) yes . .
N8 C27 1.471(4) yes . .
N8 C29 1.464(5) yes . .
N8 C31 1.463(4) yes . .
N9 C28 1.514(4) yes . .
N9 C30 1.503(4) yes . .
N9 C32 1.499(4) yes . .
N9 C33 1.514(4) yes . .
C5 C6 1.543(6) yes . .
C7 C8 1.546(5) yes . .
C9 C10 1.541(5) yes . .
C11 C12 1.512(4) yes . .
C12 C13 1.519(5) yes . .
C13 C14 1.515(4) yes . .
C14 C15 1.526(5) yes . .
C15 C16 1.513(5) yes . .
C16 C17 1.520(5) yes . .
C17 C18 1.505(5) yes . .
C18 C19 1.515(6) yes . .
C19 C20 1.518(5) yes . .
C20 C21 1.514(6) yes . .
C21 C22 1.518(5) yes . .
C22 C23 1.507(6) yes . .
C23 C24 1.509(5) yes . .
C24 C25 1.532(7) yes . .
C25 C26 1.474(6) yes . .
C27 C28 1.524(4) yes . .
C29 C30 1.528(4) yes . .
C31 C32 1.532(5) yes . .
C33 C34 1.512(5) yes . .
C34 C35 1.517(4) yes . .
C35 C36 1.503(6) yes . .
C36 C37 1.528(5) yes . .
C37 C38 1.517(6) yes . .
C38 C39 1.523(5) yes . .
C39 C40 1.513(6) yes . .
C40 C41 1.514(5) yes . .
C41 C42 1.508(6) yes . .
C42 C43 1.526(5) yes . .
C43 C44 1.527(6) yes . .
C44 C45 1.515(5) yes . .
C45 C46 1.509(5) yes . .
C46 C47 1.496(5) yes . .
C47 C48 1.504(6) yes . .
O1 H1 0.70(4) no . .
O1 H2 0.74(4) no . .
O2 H49 0.88(5) no . .
O2 H50 0.80(3) no . .
O3 H4 0.70(4) no . .
O3 H51 0.93(3) no . .
O4 H3 1.00(5) no . .
O4 H3 1.00(5) no . 2_656
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C26 H26C 0.970 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C48 H48A 0.970 no . .
C48 H48B 0.970 no . .
C48 H48C 0.970 no . .
H1 H2 1.13(6) 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
N5 Mn1 C1 100.37(13) yes . . .
N5 Mn1 C2 97.69(13) yes . . .
N5 Mn1 C3 98.03(14) yes . . .
N5 Mn1 C4 98.55(13) yes . . .
C1 Mn1 C2 87.35(12) yes . . .
C1 Mn1 C3 161.55(14) yes . . .
C1 Mn1 C4 89.73(12) yes . . .
C2 Mn1 C3 88.79(12) yes . . .
C2 Mn1 C4 163.76(13) yes . . .
C3 Mn1 C4 88.95(12) yes . . .
C6 N6 C8 110.2(2) yes . . .
C6 N6 C10 107.7(2) yes . . .
C6 N6 C11 111.1(2) yes . . .
C8 N6 C10 107.4(2) yes . . .
C8 N6 C11 111.2(2) yes . . .
C10 N6 C11 109.0(2) yes . . .
C5 N7 C7 109.3(2) yes . . .
C5 N7 C9 108.6(2) yes . . .
C7 N7 C9 107.8(3) yes . . .
C27 N8 C29 107.5(2) yes . . .
C27 N8 C31 108.0(2) yes . . .
C29 N8 C31 108.5(3) yes . . .
C28 N9 C30 107.9(2) yes . . .
C28 N9 C32 108.6(2) yes . . .
C28 N9 C33 107.8(2) yes . . .
C30 N9 C32 108.2(2) yes . . .
C30 N9 C33 112.3(2) yes . . .
C32 N9 C33 112.0(2) yes . . .
Mn1 C1 N1 175.2(3) yes . . .
Mn1 C2 N2 178.7(2) yes . . .
Mn1 C3 N3 178.2(3) yes . . .
Mn1 C4 N4 178.9(3) yes . . .
N7 C5 C6 111.1(3) yes . . .
N6 C6 C5 109.1(2) yes . . .
N7 C7 C8 112.0(3) yes . . .
N6 C8 C7 108.4(3) yes . . .
N7 C9 C10 110.8(3) yes . . .
N6 C10 C9 109.4(2) yes . . .
N6 C11 C12 116.0(2) yes . . .
C11 C12 C13 110.6(3) yes . . .
C12 C13 C14 113.5(3) yes . . .
C13 C14 C15 114.0(3) yes . . .
C14 C15 C16 114.7(3) yes . . .
C15 C16 C17 113.7(3) yes . . .
C16 C17 C18 115.4(3) yes . . .
C17 C18 C19 113.7(3) yes . . .
C18 C19 C20 114.8(3) yes . . .
C19 C20 C21 113.4(3) yes . . .
C20 C21 C22 114.7(3) yes . . .
C21 C22 C23 114.1(3) yes . . .
C22 C23 C24 115.8(3) yes . . .
C23 C24 C25 113.5(3) yes . . .
C24 C25 C26 115.7(4) yes . . .
N8 C27 C28 111.1(3) yes . . .
N9 C28 C27 109.3(2) yes . . .
N8 C29 C30 112.0(2) yes . . .
N9 C30 C29 108.7(3) yes . . .
N8 C31 C32 112.2(3) yes . . .
N9 C32 C31 108.1(2) yes . . .
N9 C33 C34 116.6(2) yes . . .
C33 C34 C35 109.8(3) yes . . .
C34 C35 C36 112.2(3) yes . . .
C35 C36 C37 113.8(3) yes . . .
C36 C37 C38 113.4(3) yes . . .
C37 C38 C39 115.6(3) yes . . .
C38 C39 C40 113.6(3) yes . . .
C39 C40 C41 114.9(3) yes . . .
C40 C41 C42 112.6(3) yes . . .
C41 C42 C43 115.1(3) yes . . .
C42 C43 C44 113.4(3) yes . . .
C43 C44 C45 115.3(3) yes . . .
C44 C45 C46 114.1(3) yes . . .
C45 C46 C47 114.8(3) yes . . .
C46 C47 C48 114.0(3) yes . . .
H1 O1 H2 104(5) no . . .
H49 O2 H50 103(4) no . . .
H4 O3 H51 104(5) no . . .
H3 O4 H3 99(4) no . . 2_656
N7 C5 H5A 109.406 no . . .
N7 C5 H5B 109.407 no . . .
C6 C5 H5A 109.414 no . . .
C6 C5 H5B 109.405 no . . .
H5A C5 H5B 108.016 no . . .
N6 C6 H6A 109.858 no . . .
N6 C6 H6B 109.859 no . . .
C5 C6 H6A 109.855 no . . .
C5 C6 H6B 109.850 no . . .
H6A C6 H6B 108.281 no . . .
N7 C7 H7A 109.207 no . . .
N7 C7 H7B 109.207 no . . .
C8 C7 H7A 109.212 no . . .
C8 C7 H7B 109.203 no . . .
H7A C7 H7B 107.900 no . . .
N6 C8 H8A 110.009 no . . .
N6 C8 H8B 110.005 no . . .
C7 C8 H8A 110.008 no . . .
C7 C8 H8B 110.009 no . . .
H8A C8 H8B 108.369 no . . .
N7 C9 H9A 109.479 no . . .
N7 C9 H9B 109.492 no . . .
C10 C9 H9A 109.492 no . . .
C10 C9 H9B 109.484 no . . .
H9A C9 H9B 108.056 no . . .
N6 C10 H10A 109.791 no . . .
N6 C10 H10B 109.794 no . . .
C9 C10 H10A 109.800 no . . .
C9 C10 H10B 109.811 no . . .
H10A C10 H10B 108.239 no . . .
N6 C11 H11A 108.285 no . . .
N6 C11 H11B 108.291 no . . .
C12 C11 H11A 108.289 no . . .
C12 C11 H11B 108.302 no . . .
H11A C11 H11B 107.400 no . . .
C11 C12 H12A 109.519 no . . .
C11 C12 H12B 109.532 no . . .
C13 C12 H12A 109.530 no . . .
C13 C12 H12B 109.520 no . . .
H12A C12 H12B 108.092 no . . .
C12 C13 H13A 108.881 no . . .
C12 C13 H13B 108.889 no . . .
C14 C13 H13A 108.860 no . . .
C14 C13 H13B 108.873 no . . .
H13A C13 H13B 107.707 no . . .
C13 C14 H14A 108.748 no . . .
C13 C14 H14B 108.732 no . . .
C15 C14 H14A 108.744 no . . .
C15 C14 H14B 108.745 no . . .
H14A C14 H14B 107.658 no . . .
C14 C15 H15A 108.588 no . . .
C14 C15 H15B 108.580 no . . .
C16 C15 H15A 108.587 no . . .
C16 C15 H15B 108.583 no . . .
H15A C15 H15B 107.558 no . . .
C15 C16 H16A 108.815 no . . .
C15 C16 H16B 108.809 no . . .
C17 C16 H16A 108.824 no . . .
C17 C16 H16B 108.817 no . . .
H16A C16 H16B 107.684 no . . .
C16 C17 H17A 108.418 no . . .
C16 C17 H17B 108.426 no . . .
C18 C17 H17A 108.439 no . . .
C18 C17 H17B 108.427 no . . .
H17A C17 H17B 107.473 no . . .
C17 C18 H18A 108.813 no . . .
C17 C18 H18B 108.815 no . . .
C19 C18 H18A 108.816 no . . .
C19 C18 H18B 108.820 no . . .
H18A C18 H18B 107.674 no . . .
C18 C19 H19A 108.575 no . . .
C18 C19 H19B 108.578 no . . .
C20 C19 H19A 108.564 no . . .
C20 C19 H19B 108.549 no . . .
H19A C19 H19B 107.543 no . . .
C19 C20 H20A 108.892 no . . .
C19 C20 H20B 108.895 no . . .
C21 C20 H20A 108.884 no . . .
C21 C20 H20B 108.897 no . . .
H20A C20 H20B 107.722 no . . .
C20 C21 H21A 108.593 no . . .
C20 C21 H21B 108.576 no . . .
C22 C21 H21A 108.582 no . . .
C22 C21 H21B 108.583 no . . .
H21A C21 H21B 107.556 no . . .
C21 C22 H22A 108.711 no . . .
C21 C22 H22B 108.713 no . . .
C23 C22 H22A 108.728 no . . .
C23 C22 H22B 108.737 no . . .
H22A C22 H22B 107.638 no . . .
C22 C23 H23A 108.329 no . . .
C22 C23 H23B 108.325 no . . .
C24 C23 H23A 108.322 no . . .
C24 C23 H23B 108.320 no . . .
H23A C23 H23B 107.420 no . . .
C23 C24 H24A 108.865 no . . .
C23 C24 H24B 108.866 no . . .
C25 C24 H24A 108.894 no . . .
C25 C24 H24B 108.869 no . . .
H24A C24 H24B 107.707 no . . .
C24 C25 H25A 108.339 no . . .
C24 C25 H25B 108.342 no . . .
C26 C25 H25A 108.350 no . . .
C26 C25 H25B 108.356 no . . .
H25A C25 H25B 107.430 no . . .
C25 C26 H26A 109.476 no . . .
C25 C26 H26B 109.477 no . . .
C25 C26 H26C 109.471 no . . .
H26A C26 H26B 109.471 no . . .
H26A C26 H26C 109.476 no . . .
H26B C26 H26C 109.456 no . . .
N8 C27 H27A 109.408 no . . .
N8 C27 H27B 109.421 no . . .
C28 C27 H27A 109.423 no . . .
C28 C27 H27B 109.427 no . . .
H27A C27 H27B 108.013 no . . .
N9 C28 H28A 109.803 no . . .
N9 C28 H28B 109.818 no . . .
C27 C28 H28A 109.817 no . . .
C27 C28 H28B 109.819 no . . .
H28A C28 H28B 108.254 no . . .
N8 C29 H29A 109.226 no . . .
N8 C29 H29B 109.215 no . . .
C30 C29 H29A 109.211 no . . .
C30 C29 H29B 109.217 no . . .
H29A C29 H29B 107.906 no . . .
N9 C30 H30A 109.958 no . . .
N9 C30 H30B 109.957 no . . .
C29 C30 H30A 109.949 no . . .
C29 C30 H30B 109.960 no . . .
H30A C30 H30B 108.340 no . . .
N8 C31 H31A 109.175 no . . .
N8 C31 H31B 109.174 no . . .
C32 C31 H31A 109.167 no . . .
C32 C31 H31B 109.168 no . . .
H31A C31 H31B 107.889 no . . .
N9 C32 H32A 110.069 no . . .
N9 C32 H32B 110.065 no . . .
C31 C32 H32A 110.078 no . . .
C31 C32 H32B 110.075 no . . .
H32A C32 H32B 108.411 no . . .
N9 C33 H33A 108.155 no . . .
N9 C33 H33B 108.151 no . . .
C34 C33 H33A 108.140 no . . .
C34 C33 H33B 108.153 no . . .
H33A C33 H33B 107.319 no . . .
C33 C34 H34A 109.711 no . . .
C33 C34 H34B 109.711 no . . .
C35 C34 H34A 109.717 no . . .
C35 C34 H34B 109.718 no . . .
H34A C34 H34B 108.188 no . . .
C34 C35 H35A 109.155 no . . .
C34 C35 H35B 109.151 no . . .
C36 C35 H35A 109.168 no . . .
C36 C35 H35B 109.159 no . . .
H35A C35 H35B 107.872 no . . .
C35 C36 H36A 108.802 no . . .
C35 C36 H36B 108.803 no . . .
C37 C36 H36A 108.773 no . . .
C37 C36 H36B 108.793 no . . .
H36A C36 H36B 107.663 no . . .
C36 C37 H37A 108.881 no . . .
C36 C37 H37B 108.871 no . . .
C38 C37 H37A 108.881 no . . .
C38 C37 H37B 108.887 no . . .
H37A C37 H37B 107.728 no . . .
C37 C38 H38A 108.385 no . . .
C37 C38 H38B 108.383 no . . .
C39 C38 H38A 108.363 no . . .
C39 C38 H38B 108.368 no . . .
H38A C38 H38B 107.454 no . . .
C38 C39 H39A 108.861 no . . .
C38 C39 H39B 108.853 no . . .
C40 C39 H39A 108.846 no . . .
C40 C39 H39B 108.858 no . . .
H39A C39 H39B 107.707 no . . .
C39 C40 H40A 108.536 no . . .
C39 C40 H40B 108.536 no . . .
C41 C40 H40A 108.540 no . . .
C41 C40 H40B 108.529 no . . .
H40A C40 H40B 107.517 no . . .
C40 C41 H41A 109.068 no . . .
C40 C41 H41B 109.074 no . . .
C42 C41 H41A 109.095 no . . .
C42 C41 H41B 109.097 no . . .
H41A C41 H41B 107.833 no . . .
C41 C42 H42A 108.494 no . . .
C41 C42 H42B 108.485 no . . .
C43 C42 H42A 108.499 no . . .
C43 C42 H42B 108.499 no . . .
H42A C42 H42B 107.514 no . . .
C42 C43 H43A 108.897 no . . .
C42 C43 H43B 108.886 no . . .
C44 C43 H43A 108.893 no . . .
C44 C43 H43B 108.896 no . . .
H43A C43 H43B 107.728 no . . .
C43 C44 H44A 108.452 no . . .
C43 C44 H44B 108.459 no . . .
C45 C44 H44A 108.468 no . . .
C45 C44 H44B 108.459 no . . .
H44A C44 H44B 107.492 no . . .
C44 C45 H45A 108.741 no . . .
C44 C45 H45B 108.729 no . . .
C46 C45 H45A 108.733 no . . .
C46 C45 H45B 108.733 no . . .
H45A C45 H45B 107.641 no . . .
C45 C46 H46A 108.559 no . . .
C45 C46 H46B 108.556 no . . .
C47 C46 H46A 108.556 no . . .
C47 C46 H46B 108.566 no . . .
H46A C46 H46B 107.532 no . . .
C46 C47 H47A 108.739 no . . .
C46 C47 H47B 108.739 no . . .
C48 C47 H47A 108.748 no . . .
C48 C47 H47B 108.742 no . . .
H47A C47 H47B 107.645 no . . .
C47 C48 H48A 109.478 no . . .
C47 C48 H48B 109.464 no . . .
C47 C48 H48C 109.470 no . . .
H48A C48 H48B 109.473 no . . .
H48A C48 H48C 109.481 no . . .
H48B C48 H48C 109.460 no . . .
O1 H1 H2 39(3) no . . .
O1 H2 H1 37(3) 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
C6 N6 C8 C7 62.3(3) no . . . .
C8 N6 C6 C5 -53.6(3) no . . . .
C6 N6 C10 C9 -53.9(3) no . . . .
C10 N6 C6 C5 63.3(3) no . . . .
C6 N6 C11 C12 66.8(3) no . . . .
C11 N6 C6 C5 -177.40(19) no . . . .
C8 N6 C10 C9 64.8(3) no . . . .
C10 N6 C8 C7 -54.8(3) no . . . .
C8 N6 C11 C12 -56.4(3) no . . . .
C11 N6 C8 C7 -173.99(19) no . . . .
C10 N6 C11 C12 -174.7(2) no . . . .
C11 N6 C10 C9 -174.6(2) no . . . .
C5 N7 C7 C8 -53.6(3) no . . . .
C7 N7 C5 C6 62.6(3) no . . . .
C5 N7 C9 C10 64.5(3) no . . . .
C9 N7 C5 C6 -54.8(3) no . . . .
C7 N7 C9 C10 -53.9(3) no . . . .
C9 N7 C7 C8 64.3(3) no . . . .
C27 N8 C29 C30 52.6(3) no . . . .
C29 N8 C27 C28 -66.1(3) no . . . .
C27 N8 C31 C32 -66.5(3) no . . . .
C31 N8 C27 C28 50.8(3) no . . . .
C29 N8 C31 C32 49.7(3) no . . . .
C31 N8 C29 C30 -64.0(3) no . . . .
C28 N9 C30 C29 -64.5(2) no . . . .
C30 N9 C28 C27 51.5(3) no . . . .
C28 N9 C32 C31 50.5(3) no . . . .
C32 N9 C28 C27 -65.5(3) no . . . .
C28 N9 C33 C34 177.6(2) no . . . .
C33 N9 C28 C27 173.0(2) no . . . .
C30 N9 C32 C31 -66.3(3) no . . . .
C32 N9 C30 C29 52.7(3) no . . . .
C30 N9 C33 C34 -63.8(3) no . . . .
C33 N9 C30 C29 176.9(2) no . . . .
C32 N9 C33 C34 58.2(3) no . . . .
C33 N9 C32 C31 169.4(2) no . . . .
N7 C5 C6 N6 -8.5(3) no . . . .
N7 C7 C8 N6 -7.7(3) no . . . .
N7 C9 C10 N6 -8.5(4) no . . . .
N6 C11 C12 C13 176.1(2) no . . . .
C11 C12 C13 C14 177.8(2) no . . . .
C12 C13 C14 C15 -176.7(2) no . . . .
C13 C14 C15 C16 175.4(3) no . . . .
C14 C15 C16 C17 -178.4(3) no . . . .
C15 C16 C17 C18 178.7(3) no . . . .
C16 C17 C18 C19 -179.0(3) no . . . .
C17 C18 C19 C20 -179.3(3) no . . . .
C18 C19 C20 C21 179.1(3) no . . . .
C19 C20 C21 C22 -177.2(3) no . . . .
C20 C21 C22 C23 179.1(3) no . . . .
C21 C22 C23 C24 -178.2(3) no . . . .
C22 C23 C24 C25 -178.7(3) no . . . .
C23 C24 C25 C26 178.7(3) no . . . .
N8 C27 C28 N9 12.4(3) no . . . .
N8 C29 C30 N9 11.2(3) no . . . .
N8 C31 C32 N9 13.3(4) no . . . .
N9 C33 C34 C35 176.9(2) no . . . .
C33 C34 C35 C36 -176.4(3) no . . . .
C34 C35 C36 C37 -173.0(3) no . . . .
C35 C36 C37 C38 177.4(3) no . . . .
C36 C37 C38 C39 -172.6(3) no . . . .
C37 C38 C39 C40 177.5(3) no . . . .
C38 C39 C40 C41 -176.3(3) no . . . .
C39 C40 C41 C42 179.1(3) no . . . .
C40 C41 C42 C43 -177.9(3) no . . . .
C41 C42 C43 C44 179.9(3) no . . . .
C42 C43 C44 C45 -178.4(3) no . . . .
C43 C44 C45 C46 179.2(3) no . . . .
C44 C45 C46 C47 -178.9(3) no . . . .
C45 C46 C47 C48 178.5(3) 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
N1 C2 3.594(4) no . .
N6 N7 2.573(4) no . .
N8 N9 2.572(3) no . .
C5 C8 2.831(5) no . .
C5 C10 2.902(5) no . .
C6 C7 2.904(5) no . .
C6 C9 2.810(5) no . .
C6 C12 3.110(6) no . .
C7 C10 2.774(5) no . .
C8 C9 2.913(5) no . .
C8 C12 3.003(5) no . .
C27 C30 2.775(5) no . .
C27 C32 2.936(5) no . .
C28 C29 2.900(4) no . .
C28 C31 2.750(4) no . .
C29 C32 2.771(4) no . .
C30 C31 2.909(5) no . .
C30 C34 3.118(4) no . .
C32 C34 3.058(5) no . .
Mn1 O1 2.453(3) no . .
O1 Mn1 2.453(3) no . .
O1 O3 2.987(5) no . .
O1 N8 2.875(3) no . 2_656
O1 C1 2.897(4) no . .
O1 C2 2.884(4) no . .
O1 C3 2.904(5) no . .
O1 C4 2.969(4) no . .
O1 C9 3.484(4) no . 1_565
O1 C10 3.402(4) no . 1_565
O1 C29 3.489(4) no . 2_656
O1 C31 3.522(4) no . 2_656
O2 O4 2.725(4) no . .
O2 N2 2.819(4) no . .
O2 N3 2.832(4) no . 3_656
O2 C9 3.546(4) no . .
O3 O1 2.987(5) no . .
O3 O4 2.857(4) no . .
O3 N1 3.021(5) no . .
O3 C1 3.245(5) no . .
O3 C29 3.564(5) no . .
O3 C30 3.564(4) no . .
O4 O2 2.725(4) no . .
O4 O2 2.725(4) no . 2_656
O4 O3 2.857(4) no . .
O4 O3 2.857(4) no . 2_656
N1 O3 3.021(5) no . .
N1 C6 3.426(4) no . .
N1 C7 3.548(4) no . 1_565
N2 O2 2.819(4) no . .
N2 C10 3.405(4) no . .
N2 C28 3.329(4) no . 4_554
N2 C31 3.343(4) no . 2_656
N3 O2 2.832(4) no . 3_656
N3 C5 3.453(5) no . 4_554
N3 C29 3.564(4) no . 4_564
N4 C11 3.361(4) no . 1_565
N4 C28 3.425(4) no . 4_564
N4 C33 3.462(4) no . 4_564
N4 C47 3.531(4) no . 2_766
N5 C13 3.536(4) no . .
N7 C29 3.589(4) no . 1_545
N7 C30 3.156(4) no . 1_545
N8 O1 2.875(3) no . 2_656
C1 O1 2.897(4) no . .
C1 O3 3.245(5) no . .
C2 O1 2.884(4) no . .
C3 O1 2.904(5) no . .
C4 O1 2.969(4) no . .
C5 N3 3.453(5) no . 4_555
C6 N1 3.426(4) no . .
C7 N1 3.548(4) no . 1_545
C7 C30 3.341(5) no . 1_545
C9 O1 3.484(4) no . 1_545
C9 O2 3.546(4) no . .
C10 O1 3.402(4) no . 1_545
C10 N2 3.405(4) no . .
C11 N4 3.361(4) no . 1_545
C13 N5 3.536(4) no . .
C27 C27 3.467(5) no . 3_667
C28 N2 3.329(4) no . 4_555
C28 N4 3.425(4) no . 4_565
C29 O1 3.489(4) no . 2_656
C29 O3 3.564(5) no . .
C29 N3 3.564(4) no . 4_565
C29 N7 3.589(4) no . 1_565
C30 O3 3.564(4) no . .
C30 N7 3.156(4) no . 1_565
C30 C7 3.341(5) no . 1_565
C31 O1 3.522(4) no . 2_656
C31 N2 3.343(4) no . 2_656
C33 N4 3.462(4) no . 4_565
C47 N4 3.531(4) no . 2_746
N6 H5A 3.0738 no . .
N6 H5B 3.1801 no . .
N6 H7A 3.0566 no . .
N6 H7B 3.1534 no . .
N6 H9A 3.0874 no . .
N6 H9B 3.1940 no . .
N6 H12A 2.7420 no . .
N6 H12B 2.7954 no . .
N7 H6A 3.0732 no . .
N7 H6B 3.1760 no . .
N7 H8A 3.0932 no . .
N7 H8B 3.1858 no . .
N7 H10A 3.0643 no . .
N7 H10B 3.1675 no . .
N8 H28A 3.1856 no . .
N8 H28B 3.0352 no . .
N8 H30A 3.1876 no . .
N8 H30B 3.0539 no . .
N8 H32A 3.2040 no . .
N8 H32B 3.0451 no . .
N9 H27A 3.1987 no . .
N9 H27B 3.0430 no . .
N9 H29A 3.1772 no . .
N9 H29B 3.0364 no . .
N9 H31A 3.1808 no . .
N9 H31B 3.0130 no . .
N9 H34A 2.7652 no . .
N9 H34B 2.8068 no . .
C5 H7A 3.2385 no . .
C5 H7B 2.6379 no . .
C5 H8A 3.0981 no . .
C5 H9A 2.5424 no . .
C5 H9B 3.2315 no . .
C5 H10B 3.3227 no . .
C6 H7B 3.3236 no . .
C6 H8A 2.6335 no . .
C6 H8B 3.3026 no . .
C6 H9A 3.0495 no . .
C6 H10A 3.2942 no . .
C6 H10B 2.6786 no . .
C6 H11A 2.6274 no . .
C6 H11B 3.3130 no . .
C6 H12A 3.4126 no . .
C6 H12B 2.8320 no . .
C7 H5A 2.5707 no . .
C7 H5B 3.2408 no . .
C7 H6B 3.3336 no . .
C7 H9A 3.2221 no . .
C7 H9B 2.6090 no . .
C7 H10A 3.0222 no . .
C8 H5A 3.0854 no . .
C8 H6A 3.2963 no . .
C8 H6B 2.7019 no . .
C8 H9B 3.3282 no . .
C8 H10A 2.5793 no . .
C8 H10B 3.2747 no . .
C8 H11A 3.3016 no . .
C8 H11B 2.6942 no . .
C8 H12A 2.6584 no . .
C8 H12B 3.3451 no . .
C9 H5A 3.2309 no . .
C9 H5B 2.6159 no . .
C9 H6A 3.0589 no . .
C9 H7A 2.5270 no . .
C9 H7B 3.2195 no . .
C9 H8B 3.3225 no . .
C10 H5B 3.3157 no . .
C10 H6A 2.6034 no . .
C10 H6B 3.2985 no . .
C10 H7A 3.0126 no . .
C10 H8A 3.2827 no . .
C10 H8B 2.6490 no . .
C10 H11A 2.6587 no . .
C10 H11B 2.5784 no . .
C11 H6A 2.6987 no . .
C11 H6B 2.6609 no . .
C11 H8A 2.7131 no . .
C11 H8B 2.6254 no . .
C11 H10A 2.6919 no . .
C11 H10B 2.6115 no . .
C11 H13A 2.6818 no . .
C11 H13B 2.6491 no . .
C12 H6A 3.4559 no . .
C12 H6B 2.7674 no . .
C12 H8A 2.7186 no . .
C12 H8B 3.1947 no . .
C12 H14A 2.7399 no . .
C12 H14B 2.6934 no . .
C13 H11A 2.6811 no . .
C13 H11B 2.6232 no . .
C13 H15A 2.7635 no . .
C13 H15B 2.6991 no . .
C14 H12A 2.7493 no . .
C14 H12B 2.7177 no . .
C14 H16A 2.7547 no . .
C14 H16B 2.7326 no . .
C15 H13A 2.7572 no . .
C15 H13B 2.7111 no . .
C15 H17A 2.7245 no . .
C15 H17B 2.7066 no . .
C16 H14A 2.7775 no . .
C16 H14B 2.7141 no . .
C16 H18A 2.7514 no . .
C16 H18B 2.7380 no . .
C17 H15A 2.7284 no . .
C17 H15B 2.7059 no . .
C17 H19A 2.7139 no . .
C17 H19B 2.7037 no . .
C18 H16A 2.7570 no . .
C18 H16B 2.7395 no . .
C18 H20A 2.7498 no . .
C18 H20B 2.7374 no . .
C19 H17A 2.7106 no . .
C19 H17B 2.6966 no . .
C19 H21A 2.7303 no . .
C19 H21B 2.6910 no . .
C20 H18A 2.7363 no . .
C20 H18B 2.7467 no . .
C20 H22A 2.7449 no . .
C20 H22B 2.7320 no . .
C21 H19A 2.7170 no . .
C21 H19B 2.7044 no . .
C21 H23A 2.7250 no . .
C21 H23B 2.6999 no . .
C22 H20A 2.7604 no . .
C22 H20B 2.7221 no . .
C22 H24A 2.7562 no . .
C22 H24B 2.7394 no . .
C23 H21A 2.7265 no . .
C23 H21B 2.7138 no . .
C23 H25A 2.7260 no . .
C23 H25B 2.7082 no . .
C24 H22A 2.7570 no . .
C24 H22B 2.7327 no . .
C24 H26A 3.3662 no . .
C24 H26B 2.7467 no . .
C24 H26C 2.7466 no . .
C25 H23A 2.7022 no . .
C25 H23B 2.7202 no . .
C26 H24A 2.7539 no . .
C26 H24B 2.7368 no . .
C27 H29A 2.6153 no . .
C27 H29B 3.2203 no . .
C27 H30B 2.9927 no . .
C27 H31A 3.2243 no . .
C27 H31B 2.5162 no . .
C27 H32A 3.4003 no . .
C28 H29A 3.3424 no . .
C28 H30A 3.2961 no . .
C28 H30B 2.5945 no . .
C28 H31B 2.9371 no . .
C28 H32A 2.7136 no . .
C28 H32B 3.2992 no . .
C28 H33A 2.6120 no . .
C28 H33B 2.5744 no . .
C29 H27A 3.2197 no . .
C29 H27B 2.5134 no . .
C29 H28A 3.3557 no . .
C29 H31A 2.6511 no . .
C29 H31B 3.2225 no . .
C29 H32B 2.9793 no . .
C30 H27B 2.9724 no . .
C30 H28A 2.6964 no . .
C30 H28B 3.2908 no . .
C30 H31A 3.3739 no . .
C30 H32A 3.2872 no . .
C30 H32B 2.5785 no . .
C30 H33A 2.6734 no . .
C30 H33B 3.3296 no . .
C30 H34A 2.7982 no . .
C30 H34B 3.4858 no . .
C31 H27A 2.6408 no . .
C31 H27B 3.2241 no . .
C31 H28B 2.9623 no . .
C31 H29A 3.2262 no . .
C31 H29B 2.5407 no . .
C31 H30A 3.3613 no . .
C32 H27A 3.3956 no . .
C32 H28A 3.2973 no . .
C32 H28B 2.6014 no . .
C32 H29B 2.9806 no . .
C32 H30A 2.6816 no . .
C32 H30B 3.2854 no . .
C32 H33A 3.3246 no . .
C32 H33B 2.7063 no . .
C32 H34A 3.3264 no . .
C32 H34B 2.7739 no . .
C33 H28A 2.5757 no . .
C33 H28B 2.6819 no . .
C33 H30A 2.6836 no . .
C33 H30B 2.7286 no . .
C33 H32A 2.6259 no . .
C33 H32B 2.7778 no . .
C33 H35A 2.6275 no . .
C33 H35B 2.6812 no . .
C34 H30A 2.7782 no . .
C34 H30B 3.4584 no . .
C34 H32A 3.2024 no . .
C34 H32B 2.8298 no . .
C34 H36A 2.7346 no . .
C34 H36B 2.6342 no . .
C35 H33A 2.6092 no . .
C35 H33B 2.6555 no . .
C35 H37A 2.7454 no . .
C35 H37B 2.7086 no . .
C36 H34A 2.6799 no . .
C36 H34B 2.7315 no . .
C36 H38A 2.7705 no . .
C36 H38B 2.6648 no . .
C37 H35A 2.7773 no . .
C37 H35B 2.6790 no . .
C37 H39A 2.7804 no . .
C37 H39B 2.7460 no . .
C38 H36A 2.7455 no . .
C38 H36B 2.7085 no . .
C38 H40A 2.7406 no . .
C38 H40B 2.6889 no . .
C39 H37A 2.8146 no . .
C39 H37B 2.7128 no . .
C39 H41A 2.7512 no . .
C39 H41B 2.7387 no . .
C40 H38A 2.7313 no . .
C40 H38B 2.6960 no . .
C40 H42A 2.7006 no . .
C40 H42B 2.6704 no . .
C41 H39A 2.7656 no . .
C41 H39B 2.7153 no . .
C41 H43A 2.7508 no . .
C41 H43B 2.7521 no . .
C42 H40A 2.6943 no . .
C42 H40B 2.6812 no . .
C42 H44A 2.7129 no . .
C42 H44B 2.7363 no . .
C43 H41A 2.7662 no . .
C43 H41B 2.7373 no . .
C43 H45A 2.7601 no . .
C43 H45B 2.7486 no . .
C44 H42A 2.7258 no . .
C44 H42B 2.7243 no . .
C44 H46A 2.7080 no . .
C44 H46B 2.7232 no . .
C45 H43A 2.7489 no . .
C45 H43B 2.7715 no . .
C45 H47A 2.7072 no . .
C45 H47B 2.7276 no . .
C46 H44A 2.7096 no . .
C46 H44B 2.7210 no . .
C46 H48A 3.3378 no . .
C46 H48B 2.7187 no . .
C46 H48C 2.7186 no . .
C47 H45A 2.7276 no . .
C47 H45B 2.7127 no . .
C48 H46A 2.6858 no . .
C48 H46B 2.7065 no . .
H5A H6A 2.7526 no . .
H5A H6B 2.2050 no . .
H5A H7A 3.4853 no . .
H5A H7B 2.4382 no . .
H5A H8A 3.0784 no . .
H5A H9A 3.4598 no . .
H5B H6A 2.2057 no . .
H5B H6B 2.6709 no . .
H5B H7B 3.5035 no . .
H5B H9A 2.3962 no . .
H5B H9B 3.4787 no . .
H5B H10B 3.5106 no . .
H6A H8A 3.5496 no . .
H6A H9A 3.0231 no . .
H6A H10A 3.5253 no . .
H6A H10B 2.4693 no . .
H6A H11A 2.4697 no . .
H6A H11B 3.5411 no . .
H6A H12B 3.1188 no . .
H6B H7B 3.5268 no . .
H6B H8A 2.5152 no . .
H6B H8B 3.5751 no . .
H6B H10B 3.5528 no . .
H6B H11A 2.8725 no . .
H6B H11B 3.5763 no . .
H6B H12A 3.0229 no . .
H6B H12B 2.2501 no . .
H7A H8A 2.7514 no . .
H7A H8B 2.2068 no . .
H7A H9A 3.4490 no . .
H7A H9B 2.3848 no . .
H7A H10A 2.9812 no . .
H7B H8A 2.2081 no . .
H7B H8B 2.6772 no . .
H7B H9B 3.4698 no . .
H8A H10A 3.5059 no . .
H8A H11A 3.5782 no . .
H8A H11B 3.0733 no . .
H8A H12A 2.1751 no . .
H8A H12B 2.9351 no . .
H8B H9B 3.5134 no . .
H8B H10A 2.4307 no . .
H8B H10B 3.5159 no . .
H8B H11A 3.5269 no . .
H8B H11B 2.4815 no . .
H8B H12A 2.7553 no . .
H9A H10A 2.7513 no . .
H9A H10B 2.2037 no . .
H9B H10A 2.2039 no . .
H9B H10B 2.6697 no . .
H10A H11A 3.0172 no . .
H10A H11B 2.4347 no . .
H10B H11A 2.4327 no . .
H10B H11B 2.7753 no . .
H11A H12A 2.8367 no . .
H11A H12B 2.3323 no . .
H11A H13A 2.9851 no . .
H11A H13B 2.4663 no . .
H11B H12A 2.3768 no . .
H11B H12B 2.8360 no . .
H11B H13A 2.4398 no . .
H11B H13B 2.8469 no . .
H12A H13A 2.3531 no . .
H12A H13B 2.8469 no . .
H12A H14A 2.5909 no . .
H12A H14B 2.9894 no . .
H12B H13A 2.8470 no . .
H12B H13B 2.3780 no . .
H12B H14A 3.0124 no . .
H12B H14B 2.5071 no . .
H13A H14A 2.3367 no . .
H13A H14B 2.8369 no . .
H13A H15A 2.6105 no . .
H13A H15B 2.9872 no . .
H13B H14A 2.8369 no . .
H13B H14B 2.3739 no . .
H13B H15A 3.0156 no . .
H13B H15B 2.4922 no . .
H14A H15A 2.3371 no . .
H14A H15B 2.8422 no . .
H14A H16A 2.6149 no . .
H14A H16B 3.0485 no . .
H14B H15A 2.8425 no . .
H14B H15B 2.3893 no . .
H14B H16A 2.9840 no . .
H14B H16B 2.5231 no . .
H15A H16A 2.3428 no . .
H15A H16B 2.8341 no . .
H15A H17A 2.5483 no . .
H15A H17B 2.9838 no . .
H15B H16A 2.8340 no . .
H15B H16B 2.3606 no . .
H15B H17A 2.9770 no . .
H15B H17B 2.5052 no . .
H16A H17A 2.3497 no . .
H16A H17B 2.8383 no . .
H16A H18A 2.5908 no . .
H16A H18B 3.0249 no . .
H16B H17A 2.8383 no . .
H16B H17B 2.3643 no . .
H16B H18A 3.0184 no . .
H16B H18B 2.5576 no . .
H17A H18A 2.3377 no . .
H17A H18B 2.8270 no . .
H17A H19A 2.9898 no . .
H17A H19B 2.5179 no . .
H17B H18A 2.8267 no . .
H17B H18B 2.3488 no . .
H17B H19A 2.5140 no . .
H17B H19B 2.9525 no . .
H18A H19A 2.8356 no . .
H18A H19B 2.3578 no . .
H18A H20A 3.0179 no . .
H18A H20B 2.5556 no . .
H18B H19A 2.3495 no . .
H18B H19B 2.8359 no . .
H18B H20A 2.5800 no . .
H18B H20B 3.0147 no . .
H19A H20A 2.3514 no . .
H19A H20B 2.8382 no . .
H19A H21A 2.5485 no . .
H19A H21B 2.9546 no . .
H19B H20A 2.8381 no . .
H19B H20B 2.3615 no . .
H19B H21A 2.9957 no . .
H19B H21B 2.4929 no . .
H20A H21A 2.3378 no . .
H20A H21B 2.8350 no . .
H20A H22A 2.5912 no . .
H20A H22B 3.0321 no . .
H20B H21A 2.8355 no . .
H20B H21B 2.3692 no . .
H20B H22A 2.9926 no . .
H20B H22B 2.5362 no . .
H21A H22A 2.3502 no . .
H21A H22B 2.8371 no . .
H21A H23A 2.5479 no . .
H21A H23B 2.9715 no . .
H21B H22A 2.8371 no . .
H21B H22B 2.3607 no . .
H21B H23A 2.9906 no . .
H21B H23B 2.5075 no . .
H22A H23A 2.3331 no . .
H22A H23B 2.8265 no . .
H22A H24A 3.0550 no . .
H22A H24B 2.5802 no . .
H22B H23A 2.8267 no . .
H22B H23B 2.3537 no . .
H22B H24A 2.5723 no . .
H22B H24B 2.9906 no . .
H23A H24A 2.8288 no . .
H23A H24B 2.3530 no . .
H23A H25A 2.9737 no . .
H23A H25B 2.5004 no . .
H23B H24A 2.3386 no . .
H23B H24B 2.8290 no . .
H23B H25A 2.5385 no . .
H23B H25B 2.9738 no . .
H24A H25A 2.3605 no . .
H24A H25B 2.8470 no . .
H24A H26B 3.0475 no . .
H24A H26C 2.5975 no . .
H24B H25A 2.8469 no . .
H24B H25B 2.3746 no . .
H24B H26B 2.5794 no . .
H24B H26C 3.0208 no . .
H25A H26A 2.2888 no . .
H25A H26B 2.7995 no . .
H25A H26C 2.3097 no . .
H25B H26A 2.2889 no . .
H25B H26B 2.3099 no . .
H25B H26C 2.7996 no . .
H27A H28A 2.6347 no . .
H27A H28B 2.1919 no . .
H27A H29A 3.4663 no . .
H27A H31A 3.4841 no . .
H27A H31B 2.4070 no . .
H27B H28A 2.1908 no . .
H27B H28B 2.7537 no . .
H27B H29A 2.3818 no . .
H27B H29B 3.4415 no . .
H27B H30B 2.9042 no . .
H27B H31B 3.4478 no . .
H28A H29A 3.5820 no . .
H28A H30A 3.5607 no . .
H28A H30B 2.4841 no . .
H28A H32A 3.5675 no . .
H28A H33A 2.3618 no . .
H28A H33B 2.7612 no . .
H28B H30B 3.5245 no . .
H28B H31B 2.8568 no . .
H28B H32A 2.5037 no . .
H28B H32B 3.5361 no . .
H28B H33A 2.9760 no . .
H28B H33B 2.4366 no . .
H29A H30A 2.6433 no . .
H29A H30B 2.1938 no . .
H29A H31A 3.5025 no . .
H29B H30A 2.1918 no . .
H29B H30B 2.7515 no . .
H29B H31A 2.4411 no . .
H29B H31B 3.4689 no . .
H29B H32B 2.9005 no . .
H30A H32A 3.5403 no . .
H30A H32B 2.4586 no . .
H30A H33A 2.9301 no . .
H30A H33B 3.5885 no . .
H30A H34A 2.2164 no . .
H30A H34B 3.0991 no . .
H30B H32B 3.5094 no . .
H30B H33A 2.5293 no . .
H30B H33B 3.5790 no . .
H30B H34A 3.0957 no . .
H31A H32A 2.6364 no . .
H31A H32B 2.2023 no . .
H31B H32A 2.1998 no . .
H31B H32B 2.7644 no . .
H32A H33A 3.5275 no . .
H32A H33B 2.4725 no . .
H32A H34B 2.7848 no . .
H32B H33B 3.1310 no . .
H32B H34A 2.9445 no . .
H32B H34B 2.3760 no . .
H33A H34A 2.3721 no . .
H33A H34B 2.8364 no . .
H33A H35A 2.3788 no . .
H33A H35B 2.9064 no . .
H33B H34A 2.8373 no . .
H33B H34B 2.3372 no . .
H33B H35A 2.8951 no . .
H33B H35B 2.4856 no . .
H34A H35A 2.3885 no . .
H34A H35B 2.8498 no . .
H34A H36A 2.5445 no . .
H34A H36B 2.8527 no . .
H34B H35A 2.8493 no . .
H34B H35B 2.3482 no . .
H34B H36A 3.0849 no . .
H34B H36B 2.4934 no . .
H35A H36A 2.3088 no . .
H35A H36B 2.8288 no . .
H35A H37A 2.6251 no . .
H35A H37B 3.0488 no . .
H35B H36A 2.8294 no . .
H35B H36B 2.3874 no . .
H35B H37A 2.9549 no . .
H35B H37B 2.4800 no . .
H36A H37A 2.3528 no . .
H36A H37B 2.8476 no . .
H36A H38A 2.6120 no . .
H36A H38B 2.9331 no . .
H36B H37A 2.8475 no . .
H36B H37B 2.3827 no . .
H36B H38A 3.0389 no . .
H36B H38B 2.4597 no . .
H37A H38A 2.3121 no . .
H37A H38B 2.8326 no . .
H37A H39A 2.6702 no . .
H37A H39B 3.0914 no . .
H37B H38A 2.8334 no . .
H37B H38B 2.3971 no . .
H37B H39A 2.9865 no . .
H37B H39B 2.5238 no . .
H38A H39A 2.3449 no . .
H38A H39B 2.8399 no . .
H38A H40A 2.5694 no . .
H38A H40B 2.9641 no . .
H38B H39A 2.8398 no . .
H38B H39B 2.3736 no . .
H38B H40A 2.9891 no . .
H38B H40B 2.4764 no . .
H39A H40A 2.3306 no . .
H39A H40B 2.8331 no . .
H39A H41A 2.6054 no . .
H39A H41B 3.0488 no . .
H39B H40A 2.8333 no . .
H39B H40B 2.3724 no . .
H39B H41A 2.9899 no . .
H39B H41B 2.5379 no . .
H40A H41A 2.3494 no . .
H40A H41B 2.8370 no . .
H40A H42A 2.5123 no . .
H40A H42B 2.9355 no . .
H40B H41A 2.8367 no . .
H40B H41B 2.3598 no . .
H40B H42A 2.9617 no . .
H40B H42B 2.4661 no . .
H41A H42A 2.3369 no . .
H41A H42B 2.8315 no . .
H41A H43A 3.0502 no . .
H41A H43B 2.5986 no . .
H41B H42A 2.8321 no . .
H41B H42B 2.3607 no . .
H41B H43A 2.5660 no . .
H41B H43B 3.0075 no . .
H42A H43A 2.8438 no . .
H42A H43B 2.3625 no . .
H42A H44A 2.9692 no . .
H42A H44B 2.5469 no . .
H42B H43A 2.3638 no . .
H42B H43B 2.8435 no . .
H42B H44A 2.5204 no . .
H42B H44B 3.0030 no . .
H43A H44A 2.3733 no . .
H43A H44B 2.8443 no . .
H43A H45A 3.0221 no . .
H43A H45B 2.5668 no . .
H43B H44A 2.8441 no . .
H43B H44B 2.3547 no . .
H43B H45A 2.6034 no . .
H43B H45B 3.0396 no . .
H44A H45A 2.8342 no . .
H44A H45B 2.3566 no . .
H44A H46A 2.5134 no . .
H44A H46B 2.9841 no . .
H44B H45A 2.3474 no . .
H44B H45B 2.8341 no . .
H44B H46A 2.9783 no . .
H44B H46B 2.5418 no . .
H45A H46A 2.8299 no . .
H45A H46B 2.3407 no . .
H45A H47A 2.9880 no . .
H45A H47B 2.5589 no . .
H45B H46A 2.3530 no . .
H45B H46B 2.8299 no . .
H45B H47A 2.5210 no . .
H45B H47B 2.9966 no . .
H46A H47A 2.3439 no . .
H46A H47B 2.8204 no . .
H46A H48A 3.5640 no . .
H46A H48B 2.5241 no . .
H46A H48C 2.9723 no . .
H46B H47A 2.8205 no . .
H46B H47B 2.3271 no . .
H46B H48A 3.5788 no . .
H46B H48B 3.0043 no . .
H46B H48C 2.5460 no . .
H47A H48A 2.3237 no . .
H47A H48B 2.3404 no . .
H47A H48C 2.8255 no . .
H47B H48A 2.3236 no . .
H47B H48B 2.8255 no . .
H47B H48C 2.3404 no . .
Mn1 H1 2.74(4) no . .
Mn1 H2 2.85(5) no . .
Mn1 H11A 3.5010 no . .
O1 H4 3.35(5) no . .
O1 H9B 2.7461 no . 1_565
O1 H10A 2.6245 no . 1_565
O1 H27B 3.2445 no . 4_564
O1 H28A 3.3723 no . 4_564
O1 H29A 3.5118 no . 2_656
O1 H29B 3.3570 no . 2_656
O1 H31A 3.2552 no . 2_656
O1 H51 3.04(5) no . .
O2 H3 1.75(5) no . .
O2 H3 3.04(5) no . 2_656
O2 H5B 2.8563 no . 2_656
O2 H9A 2.7681 no . .
O2 H9A 3.2391 no . 2_656
O2 H10B 3.0823 no . .
O2 H27A 3.1123 no . 4_554
O2 H29A 3.1212 no . 2_646
O2 H31A 3.0466 no . 2_656
O2 H32B 3.5768 no . 2_656
O3 H1 2.29(4) no . .
O3 H2 3.27(5) no . .
O3 H3 3.49(5) no . .
O3 H3 3.36(6) no . 2_656
O3 H6A 3.3780 no . .
O3 H7A 3.0198 no . 1_565
O3 H9B 2.8793 no . 1_565
O3 H29B 2.7791 no . .
O3 H29B 3.5512 no . 2_656
O3 H30A 2.8157 no . .
O3 H31A 3.5323 no . 2_656
O3 H32B 3.0972 no . .
O4 H4 2.18(5) no . .
O4 H4 2.18(5) no . 2_656
O4 H5B 3.5494 no . .
O4 H5B 3.5494 no . 2_656
O4 H9A 3.4664 no . .
O4 H9A 3.4664 no . 2_656
O4 H31A 3.1357 no . .
O4 H31A 3.1357 no . 2_656
O4 H49 3.05(5) no . .
O4 H49 3.05(5) no . 2_656
O4 H50 3.28(4) no . .
O4 H50 3.28(4) no . 2_656
O4 H51 3.38(3) no . .
O4 H51 3.38(3) no . 2_656
N1 H1 3.28(4) no . .
N1 H4 3.40(5) no . .
N1 H6A 2.8160 no . .
N1 H6B 3.1322 no . .
N1 H7A 2.6761 no . 1_565
N1 H8B 3.2928 no . 1_565
N1 H11A 3.3573 no . .
N1 H12B 3.1963 no . .
N1 H34A 3.1334 no . .
N1 H36A 3.3013 no . .
N1 H48A 3.0290 no . 2_766
N1 H51 2.13(3) no . .
N2 H1 3.53(4) no . .
N2 H3 3.43(6) no . .
N2 H4 3.58(5) no . .
N2 H6A 3.3799 no . .
N2 H10B 2.4318 no . .
N2 H11A 3.1363 no . .
N2 H27A 3.2337 no . 4_554
N2 H28B 2.4042 no . 4_554
N2 H31A 2.7749 no . 2_656
N2 H31B 2.9997 no . 2_656
N2 H31B 3.2266 no . 4_554
N2 H32A 3.2678 no . 4_554
N2 H49 1.98(5) no . .
N2 H50 3.18(4) no . .
N3 H2 3.42(5) no . .
N3 H5A 3.1550 no . 4_554
N3 H5B 3.0300 no . 4_554
N3 H27A 2.9369 no . 2_656
N3 H27B 2.9006 no . 4_564
N3 H29A 2.8146 no . 4_564
N3 H30B 2.8494 no . 4_564
N3 H32A 2.9654 no . 4_554
N3 H49 3.11(4) no . 3_656
N3 H50 2.05(3) no . 3_656
N4 H8B 3.0763 no . 1_565
N4 H10A 2.9455 no . 1_565
N4 H11B 2.4052 no . 1_565
N4 H26A 3.2935 no . 3_766
N4 H26C 3.5559 no . 3_766
N4 H28A 2.5255 no . 4_564
N4 H33A 2.6302 no . 4_564
N4 H33B 3.5521 no . 4_564
N4 H47B 2.7344 no . 2_766
N4 H48A 3.3672 no . 2_766
N5 H11A 3.0066 no . .
N5 H13B 2.5900 no . .
N5 H26A 2.8798 no . 3_766
N5 H32A 3.2944 no . 4_554
N5 H33B 2.7561 no . 4_554
N5 H35B 3.3529 no . 4_554
N7 H29A 3.3266 no . 1_545
N7 H29B 3.5944 no . 1_545
N7 H30A 2.7953 no . 1_545
N7 H30B 2.8106 no . 1_545
N8 H1 3.03(4) no . 2_656
N8 H2 2.15(5) no . 2_656
N8 H27B 3.1315 no . 3_667
C1 H1 2.74(4) no . .
C1 H2 3.54(4) no . .
C1 H4 3.59(5) no . .
C1 H6A 3.1961 no . .
C1 H7A 3.2167 no . 1_565
C1 H8B 3.3762 no . 1_565
C1 H11A 3.0600 no . .
C1 H12B 3.4963 no . .
C1 H13B 3.5375 no . .
C1 H48A 2.9919 no . 2_766
C1 H51 2.48(4) no . .
C2 H1 2.88(4) no . .
C2 H2 2.98(4) no . .
C2 H6A 3.5131 no . .
C2 H10B 3.1515 no . .
C2 H11A 2.9211 no . .
C2 H28B 2.8688 no . 4_554
C2 H31A 3.1480 no . 2_656
C2 H31B 3.2771 no . 2_656
C2 H32A 3.0431 no . 4_554
C2 H49 3.12(5) no . .
C2 H51 3.40(5) no . .
C3 H1 3.47(4) no . .
C3 H2 2.85(5) no . .
C3 H5A 3.5366 no . 4_554
C3 H27A 3.5194 no . 2_656
C3 H27B 3.1917 no . 4_564
C3 H28A 3.4214 no . 4_564
C3 H30B 3.2977 no . 4_564
C3 H32A 2.8646 no . 4_554
C3 H50 3.10(3) no . 3_656
C4 H1 3.41(5) no . .
C4 H2 3.49(5) no . .
C4 H8B 3.2617 no . 1_565
C4 H10A 3.0122 no . 1_565
C4 H11B 3.2978 no . 1_565
C4 H26A 3.1303 no . 3_766
C4 H28A 2.7694 no . 4_564
C4 H33A 3.4518 no . 4_564
C4 H47B 3.3620 no . 2_766
C4 H48A 3.2602 no . 2_766
C5 H26B 3.5804 no . 2_746
C5 H26C 3.4551 no . 2_746
C5 H30B 3.4940 no . 1_545
C5 H34B 3.5466 no . .
C5 H50 3.36(4) no . 2_656
C6 H36B 3.5409 no . .
C6 H51 3.59(4) no . .
C7 H26C 3.2747 no . 2_746
C7 H30A 2.6922 no . 1_545
C7 H30B 3.1022 no . 1_545
C7 H34A 3.1963 no . 1_545
C8 H48C 3.2316 no . 2_756
C9 H1 3.29(4) no . 1_545
C9 H49 3.51(4) no . .
C10 H1 3.49(4) no . 1_545
C10 H28A 3.4130 no . 4_554
C10 H28B 3.1879 no . 4_554
C10 H49 3.35(4) no . .
C11 H28B 3.5890 no . 4_554
C11 H33B 3.5906 no . 4_554
C12 H38B 3.5761 no . .
C13 H35B 3.5662 no . 4_554
C14 H45A 3.5327 no . 2_756
C14 H46B 3.5457 no . 2_756
C14 H48B 3.5018 no . 2_766
C15 H37B 3.4969 no . 4_554
C15 H43B 3.5561 no . 2_756
C15 H44B 3.5119 no . 2_756
C15 H45A 3.4929 no . 2_756
C15 H47A 3.3361 no . 2_766
C16 H40A 3.5621 no . .
C16 H42A 3.5665 no . 2_756
C16 H43B 3.5000 no . 2_756
C16 H44B 3.4018 no . 2_756
C16 H47A 3.3884 no . 2_766
C17 H25B 3.4562 no . 3_766
C17 H39B 3.4673 no . 4_554
C17 H41A 3.5536 no . 2_756
C17 H42A 3.4623 no . 2_756
C17 H43B 3.4308 no . 2_756
C17 H45B 3.4398 no . 2_766
C18 H18A 3.5205 no . 2_756
C18 H18B 3.5137 no . 2_756
C18 H41A 3.4970 no . 2_756
C18 H42A 3.4136 no . 2_756
C18 H45B 3.5096 no . 2_766
C19 H23A 3.5398 no . 3_766
C19 H40A 3.5736 no . 2_756
C19 H41A 3.4177 no . 2_756
C19 H41B 3.4148 no . 4_554
C19 H43A 3.4730 no . 2_766
C20 H39A 3.5045 no . 2_756
C20 H40A 3.5119 no . 2_756
C20 H42B 3.5586 no . 2_766
C20 H43A 3.5664 no . 2_766
C20 H46A 3.3199 no . 1_565
C21 H21A 3.5189 no . 3_766
C21 H39A 3.4164 no . 2_756
C21 H41B 3.5006 no . 2_766
C21 H41B 3.5486 no . 4_554
C21 H43A 3.3904 no . 4_554
C22 H37A 3.5343 no . 2_756
C22 H40B 3.5804 no . 2_766
C22 H48B 3.5120 no . 1_565
C22 H48C 3.3959 no . 1_565
C23 H19A 3.5225 no . 3_766
C23 H37A 3.4668 no . 2_756
C23 H39B 3.5345 no . 2_766
C23 H43A 3.4519 no . 4_554
C23 H45B 3.3847 no . 4_554
C24 H8A 3.3653 no . 2_766
C25 H17B 3.4438 no . 3_766
C25 H37B 3.4590 no . 2_766
C25 H45B 3.3299 no . 4_554
C25 H47A 3.2915 no . 4_554
C26 H5A 3.0433 no . 2_766
C26 H7B 3.2781 no . 2_766
C26 H36B 3.4217 no . 2_766
C26 H37B 3.4810 no . 2_766
C27 H2 3.20(4) no . 2_656
C27 H2 3.59(5) no . 4_565
C27 H27A 3.4262 no . 3_667
C27 H27B 2.7792 no . 3_667
C27 H49 3.55(5) no . 4_555
C28 H10A 3.2711 no . 4_555
C28 H10B 3.2436 no . 4_555
C29 H1 3.45(4) no . 2_656
C29 H2 2.88(5) no . 2_656
C30 H7A 3.1931 no . 1_565
C30 H7B 3.0873 no . 1_565
C31 H1 3.51(4) no . 2_656
C31 H2 2.89(5) no . 2_656
C31 H49 3.44(4) no . 2_656
C31 H50 3.55(3) no . 2_656
C32 H50 3.54(3) no . 2_656
C34 H7B 3.5528 no . 1_565
C35 H26B 3.5135 no . 2_746
C36 H6B 3.5136 no . .
C36 H26B 3.1553 no . 2_746
C37 H15A 3.5859 no . 4_555
C37 H22B 3.5965 no . 2_756
C37 H26B 3.4118 no . 2_746
C38 H14B 3.3947 no . .
C38 H22B 3.5418 no . 2_756
C38 H24B 3.4679 no . 2_746
C39 H17A 3.5118 no . 4_555
C39 H20B 3.5555 no . 2_756
C39 H21B 3.5332 no . 2_756
C40 H14A 3.5005 no . .
C40 H19B 3.5688 no . 2_756
C40 H20B 3.5000 no . 2_756
C40 H22A 3.4837 no . 2_746
C41 H17A 3.5336 no . 2_756
C41 H18A 3.5207 no . 2_756
C41 H19B 3.4392 no . 2_756
C41 H19B 3.4238 no . 4_555
C41 H21A 3.5492 no . 2_746
C41 H21B 3.5271 no . 4_555
C42 H16A 3.5821 no . 2_756
C42 H17A 3.4509 no . 2_756
C42 H18A 3.4370 no . 2_756
C42 H20A 3.4725 no . 2_746
C42 H44B 3.3170 no . 2_756
C43 H15A 3.5553 no . 2_756
C43 H16A 3.4989 no . 2_756
C43 H17A 3.4060 no . 2_756
C43 H19A 3.5465 no . 2_746
C43 H20A 3.5646 no . 2_746
C43 H21B 3.3779 no . 4_555
C43 H23B 3.3955 no . 4_555
C44 H15A 3.5154 no . 2_756
C44 H16A 3.4024 no . 2_756
C44 H18B 3.4905 no . 2_746
C44 H42B 3.2653 no . 2_756
C45 H14A 3.4923 no . 2_756
C45 H15A 3.4969 no . 2_756
C45 H17B 3.5644 no . 2_746
C45 H18B 3.5165 no . 2_746
C45 H23B 3.3688 no . 4_555
C45 H25A 3.2619 no . 4_555
C46 H14A 3.4426 no . 2_756
C46 H16B 3.4395 no . 2_746
C46 H20A 3.5708 no . 1_545
C46 H22A 3.4672 no . 1_545
C47 H15B 3.5217 no . 2_746
C47 H16B 3.3948 no . 2_746
C47 H25A 3.2836 no . 4_555
C48 H8B 3.1615 no . 2_756
C48 H14B 3.2920 no . 2_746
C48 H16B 3.5676 no . 2_746
C48 H22B 3.1523 no . 1_545
H1 Mn1 2.74(4) no . .
H1 O3 2.29(4) no . .
H1 N1 3.28(4) no . .
H1 N2 3.53(4) no . .
H1 N8 3.03(4) no . 2_656
H1 C1 2.74(4) no . .
H1 C2 2.88(4) no . .
H1 C3 3.47(4) no . .
H1 C4 3.41(5) no . .
H1 C9 3.29(4) no . 1_565
H1 C10 3.49(4) no . 1_565
H1 C29 3.45(4) no . 2_656
H1 C31 3.51(4) no . 2_656
H1 H4 2.67(6) no . .
H1 H7A 3.3482 no . 1_565
H1 H9B 2.4348 no . 1_565
H1 H10A 2.8198 no . 1_565
H1 H29A 3.5535 no . 2_656
H1 H29B 3.1236 no . 2_656
H1 H31A 3.0724 no . 2_656
H1 H51 2.41(6) no . .
H2 Mn1 2.85(5) no . .
H2 O3 3.27(5) no . .
H2 N3 3.42(5) no . .
H2 N8 2.15(5) no . 2_656
H2 C1 3.54(4) no . .
H2 C2 2.98(4) no . .
H2 C3 2.85(5) no . .
H2 C4 3.49(5) no . .
H2 C27 3.20(4) no . 2_656
H2 C27 3.59(5) no . 4_564
H2 C29 2.88(5) no . 2_656
H2 C31 2.89(5) no . 2_656
H2 H4 3.53(7) no . .
H2 H9B 3.0670 no . 1_565
H2 H10A 3.0995 no . 1_565
H2 H27A 3.2979 no . 2_656
H2 H27A 3.5949 no . 4_564
H2 H27B 3.3986 no . 2_656
H2 H27B 2.8693 no . 4_564
H2 H28A 3.4812 no . 4_564
H2 H29A 2.9664 no . 2_656
H2 H29B 2.8747 no . 2_656
H2 H31A 2.7669 no . 2_656
H2 H31B 3.1386 no . 2_656
H2 H51 3.47(7) no . .
H3 O2 1.75(5) no . .
H3 O2 3.04(5) no . 2_656
H3 O3 3.49(5) no . .
H3 O3 3.36(6) no . 2_656
H3 N2 3.43(6) no . .
H3 H4 2.81(7) no . .
H3 H4 2.69(7) no . 2_656
H3 H5B 2.8920 no . 2_656
H3 H9A 3.0401 no . .
H3 H9A 3.0104 no . 2_656
H3 H31A 2.8436 no . 2_656
H3 H32B 3.3115 no . 2_656
H3 H49 2.19(8) no . .
H3 H49 3.45(7) no . 2_656
H3 H50 2.29(6) no . .
H4 O1 3.35(5) no . .
H4 O4 2.18(5) no . .
H4 N1 3.40(5) no . .
H4 N2 3.58(5) no . .
H4 C1 3.59(5) no . .
H4 H1 2.67(6) no . .
H4 H2 3.53(7) no . .
H4 H3 2.81(7) no . .
H4 H3 2.69(7) no . 2_656
H4 H4 3.32(7) no . 2_656
H4 H6A 3.1604 no . .
H4 H9B 3.4979 no . 1_565
H4 H29B 2.9614 no . .
H4 H29B 3.5406 no . 2_656
H4 H30A 3.2500 no . .
H4 H31A 3.4550 no . .
H4 H31A 3.2334 no . 2_656
H4 H32B 3.0017 no . .
H5A N3 3.1550 no . 4_555
H5A C3 3.5366 no . 4_555
H5A C26 3.0433 no . 2_746
H5A H26A 3.3624 no . 2_746
H5A H26B 2.7357 no . 2_746
H5A H26C 2.5948 no . 2_746
H5A H30B 3.2307 no . 1_545
H5A H34B 3.1316 no . .
H5B O2 2.8563 no . 2_656
H5B O4 3.5494 no . .
H5B N3 3.0300 no . 4_555
H5B H3 2.8920 no . 2_656
H5B H32B 3.0412 no . .
H5B H34B 3.3971 no . .
H5B H50 2.5407 no . 2_656
H6A O3 3.3780 no . .
H6A N1 2.8160 no . .
H6A N2 3.3799 no . .
H6A C1 3.1961 no . .
H6A C2 3.5131 no . .
H6A H4 3.1604 no . .
H6A H51 2.7034 no . .
H6B N1 3.1322 no . .
H6B C36 3.5136 no . .
H6B H26B 3.0909 no . 2_746
H6B H34B 3.1306 no . .
H6B H36B 2.5954 no . .
H7A O3 3.0198 no . 1_545
H7A N1 2.6761 no . 1_545
H7A C1 3.2167 no . 1_545
H7A C30 3.1931 no . 1_545
H7A H1 3.3482 no . 1_545
H7A H30A 2.3420 no . 1_545
H7A H30B 3.2489 no . 1_545
H7A H34A 2.7627 no . 1_545
H7A H51 2.7420 no . 1_545
H7B C26 3.2781 no . 2_746
H7B C30 3.0873 no . 1_545
H7B C34 3.5528 no . 1_545
H7B H24A 3.1577 no . 2_746
H7B H26B 3.4099 no . 2_746
H7B H26C 2.4094 no . 2_746
H7B H30A 2.5752 no . 1_545
H7B H30B 2.7047 no . 1_545
H7B H33A 3.4991 no . 1_545
H7B H34A 2.7134 no . 1_545
H8A C24 3.3653 no . 2_746
H8A H24A 2.9288 no . 2_746
H8A H24B 2.9258 no . 2_746
H8A H26B 3.2797 no . 2_746
H8A H26C 3.2478 no . 2_746
H8A H48C 2.8927 no . 2_756
H8B N1 3.2928 no . 1_545
H8B N4 3.0763 no . 1_545
H8B C1 3.3762 no . 1_545
H8B C4 3.2617 no . 1_545
H8B C48 3.1615 no . 2_756
H8B H47B 3.4534 no . 2_756
H8B H48A 2.8359 no . 2_756
H8B H48C 2.6713 no . 2_756
H9A O2 2.7681 no . .
H9A O2 3.2391 no . 2_656
H9A O4 3.4664 no . .
H9A H3 3.0401 no . .
H9A H3 3.0104 no . 2_656
H9A H9A 3.5562 no . 2_656
H9A H49 2.8778 no . .
H9A H50 3.4575 no . .
H9A H50 3.4098 no . 2_656
H9B O1 2.7461 no . 1_545
H9B O3 2.8793 no . 1_545
H9B H1 2.4348 no . 1_545
H9B H2 3.0670 no . 1_545
H9B H4 3.4979 no . 1_545
H9B H29B 3.2936 no . 1_545
H9B H29B 3.5671 no . 2_646
H9B H30A 3.3023 no . 1_545
H9B H51 3.2415 no . 1_545
H10A O1 2.6245 no . 1_545
H10A N4 2.9455 no . 1_545
H10A C4 3.0122 no . 1_545
H10A C28 3.2711 no . 4_554
H10A H1 2.8198 no . 1_545
H10A H2 3.0995 no . 1_545
H10A H28A 2.7507 no . 4_554
H10A H28B 2.9733 no . 4_554
H10B O2 3.0823 no . .
H10B N2 2.4318 no . .
H10B C2 3.1515 no . .
H10B C28 3.2436 no . 4_554
H10B H27A 3.4241 no . 4_554
H10B H28A 3.1869 no . 4_554
H10B H28B 2.5383 no . 4_554
H10B H49 2.5357 no . .
H11A Mn1 3.5010 no . .
H11A N1 3.3573 no . .
H11A N2 3.1363 no . .
H11A N5 3.0066 no . .
H11A C1 3.0600 no . .
H11A C2 2.9211 no . .
H11A H28B 3.1428 no . 4_554
H11A H33B 3.1796 no . 4_554
H11B N4 2.4052 no . 1_545
H11B C4 3.2978 no . 1_545
H11B H28A 3.1704 no . 4_554
H11B H28B 3.2188 no . 4_554
H11B H33A 3.3143 no . 4_554
H11B H33B 3.0792 no . 4_554
H11B H47B 3.3790 no . 2_756
H12A H24B 3.4072 no . 2_746
H12A H38B 3.3050 no . .
H12A H46B 3.2033 no . 2_756
H12A H47B 3.2375 no . 2_756
H12A H48C 3.0586 no . 2_756
H12B N1 3.1963 no . .
H12B C1 3.4963 no . .
H12B H36B 3.0970 no . .
H12B H38B 2.9985 no . .
H13A H33B 3.3935 no . 4_554
H13A H35A 3.3734 no . 4_554
H13A H35B 3.0932 no . 4_554
H13A H45A 3.0099 no . 2_756
H13A H46B 3.4670 no . 2_756
H13A H47B 2.9691 no . 2_756
H13B N5 2.5900 no . .
H13B C1 3.5375 no . .
H13B H33B 3.3092 no . 4_554
H13B H35B 3.1452 no . 4_554
H13B H48A 3.5831 no . 2_766
H14A C40 3.5005 no . .
H14A C45 3.4923 no . 2_756
H14A C46 3.4426 no . 2_756
H14A H38B 3.3838 no . .
H14A H40A 3.2116 no . .
H14A H40B 2.8732 no . .
H14A H44B 2.8988 no . 2_756
H14A H45A 3.0673 no . 2_756
H14A H46B 2.6739 no . 2_756
H14B C38 3.3947 no . .
H14B C48 3.2920 no . 2_766
H14B H38A 2.8265 no . .
H14B H38B 3.0508 no . .
H14B H40A 3.3361 no . .
H14B H40B 3.4817 no . .
H14B H47A 3.5362 no . 2_766
H14B H48A 3.1630 no . 2_766
H14B H48B 2.6305 no . 2_766
H15A C37 3.5859 no . 4_554
H15A C43 3.5553 no . 2_756
H15A C44 3.5154 no . 2_756
H15A C45 3.4969 no . 2_756
H15A H35B 3.3284 no . 4_554
H15A H37A 3.3105 no . 4_554
H15A H37B 2.9551 no . 4_554
H15A H43B 2.7983 no . 2_756
H15A H44B 3.1303 no . 2_756
H15A H45A 2.7232 no . 2_756
H15B C47 3.5217 no . 2_766
H15B H25B 3.0577 no . 3_766
H15B H26A 3.3567 no . 3_766
H15B H35B 3.3285 no . 4_554
H15B H37B 3.1421 no . 4_554
H15B H47A 2.6338 no . 2_766
H15B H48B 3.5359 no . 2_766
H16A C42 3.5821 no . 2_756
H16A C43 3.4989 no . 2_756
H16A C44 3.4024 no . 2_756
H16A H18A 3.3099 no . 2_756
H16A H40A 3.0091 no . .
H16A H42A 3.2585 no . .
H16A H42A 2.8377 no . 2_756
H16A H43B 3.1278 no . 2_756
H16A H44B 2.6014 no . 2_756
H16B C46 3.4395 no . 2_766
H16B C47 3.3948 no . 2_766
H16B C48 3.5676 no . 2_766
H16B H18A 3.4649 no . 2_756
H16B H20B 3.1055 no . 2_756
H16B H40A 3.2393 no . .
H16B H46A 2.7493 no . 2_766
H16B H47A 2.8952 no . 2_766
H16B H48B 2.9072 no . 2_766
H17A C39 3.5118 no . 4_554
H17A C41 3.5336 no . 2_756
H17A C42 3.4509 no . 2_756
H17A C43 3.4060 no . 2_756
H17A H37B 3.2185 no . 4_554
H17A H39A 3.2544 no . 4_554
H17A H39B 2.8802 no . 4_554
H17A H41A 2.7948 no . 2_756
H17A H42A 3.0632 no . 2_756
H17A H43B 2.6372 no . 2_756
H17B C25 3.4438 no . 3_766
H17B C45 3.5644 no . 2_766
H17B H23A 3.2031 no . 3_766
H17B H25A 3.5666 no . 3_766
H17B H25B 2.5426 no . 3_766
H17B H37B 3.3955 no . 4_554
H17B H39B 3.1705 no . 4_554
H17B H45B 2.6984 no . 2_766
H17B H46A 3.5098 no . 2_766
H17B H47A 3.0286 no . 2_766
H18A C18 3.5205 no . 2_756
H18A C41 3.5207 no . 2_756
H18A C42 3.4370 no . 2_756
H18A H16A 3.3099 no . 2_756
H18A H16B 3.4649 no . 2_756
H18A H18A 2.9801 no . 2_756
H18A H18B 3.1648 no . 2_756
H18A H40A 2.8582 no . 2_756
H18A H41A 3.1296 no . 2_756
H18A H42A 2.6396 no . 2_756
H18B C18 3.5137 no . 2_756
H18B C44 3.4905 no . 2_766
H18B C45 3.5165 no . 2_766
H18B H18A 3.1648 no . 2_756
H18B H18B 2.9321 no . 2_756
H18B H44A 2.7587 no . 2_766
H18B H45B 3.0441 no . 2_766
H18B H46A 3.0087 no . 2_766
H19A C23 3.5225 no . 3_766
H19A C43 3.5465 no . 2_766
H19A H21A 3.2451 no . 3_766
H19A H23A 2.6582 no . 3_766
H19A H23B 3.5753 no . 3_766
H19A H39B 3.3974 no . 4_554
H19A H41B 3.1756 no . 4_554
H19A H43A 2.7037 no . 2_766
H19A H44A 3.4336 no . 2_766
H19A H45B 3.0370 no . 2_766
H19B C40 3.5688 no . 2_756
H19B C41 3.4392 no . 2_756
H19B C41 3.4238 no . 4_554
H19B H39A 2.9281 no . 2_756
H19B H39A 3.5188 no . 4_554
H19B H39B 3.0764 no . 4_554
H19B H40A 3.2011 no . 2_756
H19B H41A 2.6299 no . 2_756
H19B H41A 3.1888 no . 4_554
H19B H41B 2.7946 no . 4_554
H20A C42 3.4725 no . 2_766
H20A C43 3.5646 no . 2_766
H20A C46 3.5708 no . 1_565
H20A H42B 2.7100 no . 2_766
H20A H43A 3.1166 no . 2_766
H20A H44A 3.3524 no . 1_565
H20A H44A 3.0710 no . 2_766
H20A H46A 2.7519 no . 1_565
H20A H46B 3.5346 no . 1_565
H20B C39 3.5555 no . 2_756
H20B C40 3.5000 no . 2_756
H20B H16B 3.1055 no . 2_756
H20B H38A 3.0318 no . 2_756
H20B H39A 3.0924 no . 2_756
H20B H40A 2.7271 no . 2_756
H20B H46A 3.0022 no . 1_565
H20B H48B 3.3140 no . 1_565
H21A C21 3.5189 no . 3_766
H21A C41 3.5492 no . 2_766
H21A H19A 3.2451 no . 3_766
H21A H21A 2.6646 no . 3_766
H21A H21B 3.5571 no . 3_766
H21A H41B 2.7179 no . 2_766
H21A H41B 3.3492 no . 4_554
H21A H42B 3.4005 no . 2_766
H21A H43A 3.0545 no . 2_766
H21A H43A 3.1692 no . 4_554
H21B C39 3.5332 no . 2_756
H21B C41 3.5271 no . 4_554
H21B C43 3.3779 no . 4_554
H21B H21A 3.5571 no . 3_766
H21B H37A 3.2217 no . 2_756
H21B H38A 3.4876 no . 2_756
H21B H39A 2.6576 no . 2_756
H21B H41A 3.3343 no . 4_554
H21B H41B 2.9290 no . 4_554
H21B H43A 2.7748 no . 4_554
H21B H43B 3.1401 no . 4_554
H22A C40 3.4837 no . 2_766
H22A C46 3.4672 no . 1_565
H22A H40B 2.7128 no . 2_766
H22A H41B 3.1856 no . 2_766
H22A H42B 3.1748 no . 2_766
H22A H46A 3.1875 no . 1_565
H22A H46B 2.8594 no . 1_565
H22A H48B 3.5025 no . 1_565
H22A H48C 3.1647 no . 1_565
H22B C37 3.5965 no . 2_756
H22B C38 3.5418 no . 2_756
H22B C48 3.1523 no . 1_565
H22B H36A 3.4121 no . 2_756
H22B H37A 3.0107 no . 2_756
H22B H38A 2.8104 no . 2_756
H22B H46A 3.4474 no . 1_565
H22B H46B 3.5456 no . 1_565
H22B H48B 2.6815 no . 1_565
H22B H48C 2.7503 no . 1_565
H23A C19 3.5398 no . 3_766
H23A H17B 3.2031 no . 3_766
H23A H19A 2.6582 no . 3_766
H23A H39B 2.7702 no . 2_766
H23A H40B 3.5109 no . 2_766
H23A H41B 3.1375 no . 2_766
H23A H43A 3.2447 no . 4_554
H23A H45B 3.1311 no . 4_554
H23B C43 3.3955 no . 4_554
H23B C45 3.3688 no . 4_554
H23B H19A 3.5753 no . 3_766
H23B H37A 2.7696 no . 2_756
H23B H43A 2.8325 no . 4_554
H23B H43B 3.1475 no . 4_554
H23B H45A 3.1015 no . 4_554
H23B H45B 2.8089 no . 4_554
H24A H7B 3.1577 no . 2_766
H24A H8A 2.9288 no . 2_766
H24A H35A 3.0904 no . 2_756
H24A H36A 3.1566 no . 2_756
H24A H37A 3.5133 no . 2_756
H24A H48C 3.2102 no . 1_565
H24B C38 3.4679 no . 2_766
H24B H8A 2.9258 no . 2_766
H24B H12A 3.4072 no . 2_766
H24B H37B 3.5756 no . 2_766
H24B H38B 2.7192 no . 2_766
H24B H39B 3.2019 no . 2_766
H24B H40B 3.3367 no . 2_766
H24B H48C 3.4921 no . 1_565
H25A C45 3.2619 no . 4_554
H25A C47 3.2836 no . 4_554
H25A H17B 3.5666 no . 3_766
H25A H35A 3.2178 no . 2_756
H25A H45A 2.9594 no . 4_554
H25A H45B 2.7458 no . 4_554
H25A H47A 2.7644 no . 4_554
H25A H47B 2.9885 no . 4_554
H25B C17 3.4562 no . 3_766
H25B H15B 3.0577 no . 3_766
H25B H17B 2.5426 no . 3_766
H25B H37B 2.7704 no . 2_766
H25B H39B 3.1951 no . 2_766
H25B H45B 3.0752 no . 4_554
H25B H47A 3.0109 no . 4_554
H26A N4 3.2935 no . 3_766
H26A N5 2.8798 no . 3_766
H26A C4 3.1303 no . 3_766
H26A H5A 3.3624 no . 2_766
H26A H15B 3.3567 no . 3_766
H26A H35B 3.2783 no . 2_766
H26A H37B 3.5953 no . 2_766
H26A H47A 3.2477 no . 4_554
H26B C5 3.5804 no . 2_766
H26B C35 3.5135 no . 2_766
H26B C36 3.1553 no . 2_766
H26B C37 3.4118 no . 2_766
H26B H5A 2.7357 no . 2_766
H26B H6B 3.0909 no . 2_766
H26B H7B 3.4099 no . 2_766
H26B H8A 3.2797 no . 2_766
H26B H34B 3.4299 no . 2_766
H26B H35B 3.0772 no . 2_766
H26B H36B 2.4731 no . 2_766
H26B H37B 2.9238 no . 2_766
H26B H38B 3.3798 no . 2_766
H26C N4 3.5559 no . 3_766
H26C C5 3.4551 no . 2_766
H26C C7 3.2747 no . 2_766
H26C H5A 2.5948 no . 2_766
H26C H7B 2.4094 no . 2_766
H26C H8A 3.2478 no . 2_766
H26C H30B 3.4755 no . 2_756
H26C H33A 3.3840 no . 2_756
H27A O2 3.1123 no . 4_555
H27A N2 3.2337 no . 4_555
H27A N3 2.9369 no . 2_656
H27A C3 3.5194 no . 2_656
H27A C27 3.4262 no . 3_667
H27A H2 3.2979 no . 2_656
H27A H2 3.5949 no . 4_565
H27A H10B 3.4241 no . 4_555
H27A H27B 2.6175 no . 3_667
H27A H29A 3.1530 no . 3_667
H27A H49 2.6637 no . 4_555
H27A H50 2.8761 no . 4_555
H27B O1 3.2445 no . 4_565
H27B N3 2.9006 no . 4_565
H27B N8 3.1315 no . 3_667
H27B C3 3.1917 no . 4_565
H27B C27 2.7792 no . 3_667
H27B H2 3.3986 no . 2_656
H27B H2 2.8693 no . 4_565
H27B H27A 2.6175 no . 3_667
H27B H27B 2.3131 no . 3_667
H27B H29A 3.5026 no . 3_667
H28A O1 3.3723 no . 4_565
H28A N4 2.5255 no . 4_565
H28A C3 3.4214 no . 4_565
H28A C4 2.7694 no . 4_565
H28A C10 3.4130 no . 4_555
H28A H2 3.4812 no . 4_565
H28A H10A 2.7507 no . 4_555
H28A H10B 3.1869 no . 4_555
H28A H11B 3.1704 no . 4_555
H28B N2 2.4042 no . 4_555
H28B C2 2.8688 no . 4_555
H28B C10 3.1879 no . 4_555
H28B C11 3.5890 no . 4_555
H28B H10A 2.9733 no . 4_555
H28B H10B 2.5383 no . 4_555
H28B H11A 3.1428 no . 4_555
H28B H11B 3.2188 no . 4_555
H28B H49 3.1741 no . 4_555
H29A O1 3.5118 no . 2_656
H29A O2 3.1212 no . 2_666
H29A N3 2.8146 no . 4_565
H29A N7 3.3266 no . 1_565
H29A H1 3.5535 no . 2_656
H29A H2 2.9664 no . 2_656
H29A H27A 3.1530 no . 3_667
H29A H27B 3.5026 no . 3_667
H29A H49 3.5165 no . 2_666
H29A H50 2.8480 no . 2_666
H29B O1 3.3570 no . 2_656
H29B O3 2.7791 no . .
H29B O3 3.5512 no . 2_656
H29B N7 3.5944 no . 1_565
H29B H1 3.1236 no . 2_656
H29B H2 2.8747 no . 2_656
H29B H4 2.9614 no . .
H29B H4 3.5406 no . 2_656
H29B H9B 3.2936 no . 1_565
H29B H9B 3.5671 no . 2_666
H29B H51 3.4687 no . .
H30A O3 2.8157 no . .
H30A N7 2.7953 no . 1_565
H30A C7 2.6922 no . 1_565
H30A H4 3.2500 no . .
H30A H7A 2.3420 no . 1_565
H30A H7B 2.5752 no . 1_565
H30A H9B 3.3023 no . 1_565
H30A H51 2.9059 no . .
H30B N3 2.8494 no . 4_565
H30B N7 2.8106 no . 1_565
H30B C3 3.2977 no . 4_565
H30B C5 3.4940 no . 1_565
H30B C7 3.1022 no . 1_565
H30B H5A 3.2307 no . 1_565
H30B H7A 3.2489 no . 1_565
H30B H7B 2.7047 no . 1_565
H30B H26C 3.4755 no . 2_756
H31A O1 3.2552 no . 2_656
H31A O2 3.0466 no . 2_656
H31A O3 3.5323 no . 2_656
H31A O4 3.1357 no . .
H31A N2 2.7749 no . 2_656
H31A C2 3.1480 no . 2_656
H31A H1 3.0724 no . 2_656
H31A H2 2.7669 no . 2_656
H31A H3 2.8436 no . 2_656
H31A H4 3.4550 no . .
H31A H4 3.2334 no . 2_656
H31A H49 2.8080 no . 2_656
H31A H50 3.0952 no . 2_656
H31B N2 2.9997 no . 2_656
H31B N2 3.2266 no . 4_555
H31B C2 3.2771 no . 2_656
H31B H2 3.1386 no . 2_656
H31B H31B 2.8510 no . 3_657
H31B H49 3.2879 no . 2_656
H31B H50 3.4762 no . 2_656
H32A N2 3.2678 no . 4_555
H32A N3 2.9654 no . 4_555
H32A N5 3.2944 no . 4_555
H32A C2 3.0431 no . 4_555
H32A C3 2.8646 no . 4_555
H32A H50 3.2764 no . 2_656
H32B O2 3.5768 no . 2_656
H32B O3 3.0972 no . .
H32B H3 3.3115 no . 2_656
H32B H4 3.0017 no . .
H32B H5B 3.0412 no . .
H32B H50 3.2798 no . 2_656
H32B H51 3.1670 no . .
H33A N4 2.6302 no . 4_565
H33A C4 3.4518 no . 4_565
H33A H7B 3.4991 no . 1_565
H33A H11B 3.3143 no . 4_555
H33A H26C 3.3840 no . 2_756
H33B N4 3.5521 no . 4_565
H33B N5 2.7561 no . 4_555
H33B C11 3.5906 no . 4_555
H33B H11A 3.1796 no . 4_555
H33B H11B 3.0792 no . 4_555
H33B H13A 3.3935 no . 4_555
H33B H13B 3.3092 no . 4_555
H34A N1 3.1334 no . .
H34A C7 3.1963 no . 1_565
H34A H7A 2.7627 no . 1_565
H34A H7B 2.7134 no . 1_565
H34A H51 3.3164 no . .
H34B C5 3.5466 no . .
H34B H5A 3.1316 no . .
H34B H5B 3.3971 no . .
H34B H6B 3.1306 no . .
H34B H26B 3.4299 no . 2_746
H35A H13A 3.3734 no . 4_555
H35A H24A 3.0904 no . 2_756
H35A H25A 3.2178 no . 2_756
H35B N5 3.3529 no . 4_555
H35B C13 3.5662 no . 4_555
H35B H13A 3.0932 no . 4_555
H35B H13B 3.1452 no . 4_555
H35B H15A 3.3284 no . 4_555
H35B H15B 3.3285 no . 4_555
H35B H26A 3.2783 no . 2_746
H35B H26B 3.0772 no . 2_746
H36A N1 3.3013 no . .
H36A H22B 3.4121 no . 2_756
H36A H24A 3.1566 no . 2_756
H36A H48B 3.5005 no . 2_766
H36B C6 3.5409 no . .
H36B C26 3.4217 no . 2_746
H36B H6B 2.5954 no . .
H36B H12B 3.0970 no . .
H36B H26B 2.4731 no . 2_746
H37A C22 3.5343 no . 2_756
H37A C23 3.4668 no . 2_756
H37A H15A 3.3105 no . 4_555
H37A H21B 3.2217 no . 2_756
H37A H22B 3.0107 no . 2_756
H37A H23B 2.7696 no . 2_756
H37A H24A 3.5133 no . 2_756
H37A H43B 3.2892 no . 3_757
H37B C15 3.4969 no . 4_555
H37B C25 3.4590 no . 2_746
H37B C26 3.4810 no . 2_746
H37B H15A 2.9551 no . 4_555
H37B H15B 3.1421 no . 4_555
H37B H17A 3.2185 no . 4_555
H37B H17B 3.3955 no . 4_555
H37B H24B 3.5756 no . 2_746
H37B H25B 2.7704 no . 2_746
H37B H26A 3.5953 no . 2_746
H37B H26B 2.9238 no . 2_746
H38A H14B 2.8265 no . .
H38A H20B 3.0318 no . 2_756
H38A H21B 3.4876 no . 2_756
H38A H22B 2.8104 no . 2_756
H38A H48B 2.8839 no . 2_766
H38B C12 3.5761 no . .
H38B H12A 3.3050 no . .
H38B H12B 2.9985 no . .
H38B H14A 3.3838 no . .
H38B H14B 3.0508 no . .
H38B H24B 2.7192 no . 2_746
H38B H26B 3.3798 no . 2_746
H39A C20 3.5045 no . 2_756
H39A C21 3.4164 no . 2_756
H39A H17A 3.2544 no . 4_555
H39A H19B 2.9281 no . 2_756
H39A H19B 3.5188 no . 4_555
H39A H20B 3.0924 no . 2_756
H39A H21B 2.6576 no . 2_756
H39A H41A 3.0026 no . 3_757
H39A H43B 3.5573 no . 3_757
H39B C17 3.4673 no . 4_555
H39B C23 3.5345 no . 2_746
H39B H17A 2.8802 no . 4_555
H39B H17B 3.1705 no . 4_555
H39B H19A 3.3974 no . 4_555
H39B H19B 3.0764 no . 4_555
H39B H23A 2.7702 no . 2_746
H39B H24B 3.2019 no . 2_746
H39B H25B 3.1951 no . 2_746
H40A C16 3.5621 no . .
H40A C19 3.5736 no . 2_756
H40A C20 3.5119 no . 2_756
H40A H14A 3.2116 no . .
H40A H14B 3.3361 no . .
H40A H16A 3.0091 no . .
H40A H16B 3.2393 no . .
H40A H18A 2.8582 no . 2_756
H40A H19B 3.2011 no . 2_756
H40A H20B 2.7271 no . 2_756
H40B C22 3.5804 no . 2_746
H40B H14A 2.8732 no . .
H40B H14B 3.4817 no . .
H40B H22A 2.7128 no . 2_746
H40B H23A 3.5109 no . 2_746
H40B H24B 3.3367 no . 2_746
H40B H44B 3.5728 no . 2_756
H40B H46B 3.3699 no . 2_756
H41A C17 3.5536 no . 2_756
H41A C18 3.4970 no . 2_756
H41A C19 3.4177 no . 2_756
H41A H17A 2.7948 no . 2_756
H41A H18A 3.1296 no . 2_756
H41A H19B 2.6299 no . 2_756
H41A H19B 3.1888 no . 4_555
H41A H21B 3.3343 no . 4_555
H41A H39A 3.0026 no . 3_757
H41A H41A 3.4544 no . 3_757
H41B C19 3.4148 no . 4_555
H41B C21 3.5006 no . 2_746
H41B C21 3.5486 no . 4_555
H41B H19A 3.1756 no . 4_555
H41B H19B 2.7946 no . 4_555
H41B H21A 2.7179 no . 2_746
H41B H21A 3.3492 no . 4_555
H41B H21B 2.9290 no . 4_555
H41B H22A 3.1856 no . 2_746
H41B H23A 3.1375 no . 2_746
H42A C16 3.5665 no . 2_756
H42A C17 3.4623 no . 2_756
H42A C18 3.4136 no . 2_756
H42A H16A 3.2585 no . .
H42A H16A 2.8377 no . 2_756
H42A H17A 3.0632 no . 2_756
H42A H18A 2.6396 no . 2_756
H42A H42A 3.1283 no . 2_756
H42A H44B 3.0577 no . 2_756
H42B C20 3.5586 no . 2_746
H42B C44 3.2653 no . 2_756
H42B H20A 2.7100 no . 2_746
H42B H21A 3.4005 no . 2_746
H42B H22A 3.1748 no . 2_746
H42B H44A 2.9521 no . 2_756
H42B H44B 2.6594 no . 2_756
H42B H46B 3.5152 no . 2_756
H43A C19 3.4730 no . 2_746
H43A C20 3.5664 no . 2_746
H43A C21 3.3904 no . 4_555
H43A C23 3.4519 no . 4_555
H43A H19A 2.7037 no . 2_746
H43A H20A 3.1166 no . 2_746
H43A H21A 3.0545 no . 2_746
H43A H21A 3.1692 no . 4_555
H43A H21B 2.7748 no . 4_555
H43A H23A 3.2447 no . 4_555
H43A H23B 2.8325 no . 4_555
H43B C15 3.5561 no . 2_756
H43B C16 3.5000 no . 2_756
H43B C17 3.4308 no . 2_756
H43B H15A 2.7983 no . 2_756
H43B H16A 3.1278 no . 2_756
H43B H17A 2.6372 no . 2_756
H43B H21B 3.1401 no . 4_555
H43B H23B 3.1475 no . 4_555
H43B H37A 3.2892 no . 3_757
H43B H39A 3.5573 no . 3_757
H44A H18B 2.7587 no . 2_746
H44A H19A 3.4336 no . 2_746
H44A H20A 3.3524 no . 1_545
H44A H20A 3.0710 no . 2_746
H44A H42B 2.9521 no . 2_756
H44A H44A 2.8580 no . 2_756
H44B C15 3.5119 no . 2_756
H44B C16 3.4018 no . 2_756
H44B C42 3.3170 no . 2_756
H44B H14A 2.8988 no . 2_756
H44B H15A 3.1303 no . 2_756
H44B H16A 2.6014 no . 2_756
H44B H40B 3.5728 no . 2_756
H44B H42A 3.0577 no . 2_756
H44B H42B 2.6594 no . 2_756
H45A C14 3.5327 no . 2_756
H45A C15 3.4929 no . 2_756
H45A H13A 3.0099 no . 2_756
H45A H14A 3.0673 no . 2_756
H45A H15A 2.7232 no . 2_756
H45A H23B 3.1015 no . 4_555
H45A H25A 2.9594 no . 4_555
H45B C17 3.4398 no . 2_746
H45B C18 3.5096 no . 2_746
H45B C23 3.3847 no . 4_555
H45B C25 3.3299 no . 4_555
H45B H17B 2.6984 no . 2_746
H45B H18B 3.0441 no . 2_746
H45B H19A 3.0370 no . 2_746
H45B H23A 3.1311 no . 4_555
H45B H23B 2.8089 no . 4_555
H45B H25A 2.7458 no . 4_555
H45B H25B 3.0752 no . 4_555
H46A C20 3.3199 no . 1_545
H46A H16B 2.7493 no . 2_746
H46A H17B 3.5098 no . 2_746
H46A H18B 3.0087 no . 2_746
H46A H20A 2.7519 no . 1_545
H46A H20B 3.0022 no . 1_545
H46A H22A 3.1875 no . 1_545
H46A H22B 3.4474 no . 1_545
H46B C14 3.5457 no . 2_756
H46B H12A 3.2033 no . 2_756
H46B H13A 3.4670 no . 2_756
H46B H14A 2.6739 no . 2_756
H46B H20A 3.5346 no . 1_545
H46B H22A 2.8594 no . 1_545
H46B H22B 3.5456 no . 1_545
H46B H40B 3.3699 no . 2_756
H46B H42B 3.5152 no . 2_756
H47A C15 3.3361 no . 2_746
H47A C16 3.3884 no . 2_746
H47A C25 3.2915 no . 4_555
H47A H14B 3.5362 no . 2_746
H47A H15B 2.6338 no . 2_746
H47A H16B 2.8952 no . 2_746
H47A H17B 3.0286 no . 2_746
H47A H25A 2.7644 no . 4_555
H47A H25B 3.0109 no . 4_555
H47A H26A 3.2477 no . 4_555
H47B N4 2.7344 no . 2_746
H47B C4 3.3620 no . 2_746
H47B H8B 3.4534 no . 2_756
H47B H11B 3.3790 no . 2_756
H47B H12A 3.2375 no . 2_756
H47B H13A 2.9691 no . 2_756
H47B H25A 2.9885 no . 4_555
H48A N1 3.0290 no . 2_746
H48A N4 3.3672 no . 2_746
H48A C1 2.9919 no . 2_746
H48A C4 3.2602 no . 2_746
H48A H8B 2.8359 no . 2_756
H48A H13B 3.5831 no . 2_746
H48A H14B 3.1630 no . 2_746
H48B C14 3.5018 no . 2_746
H48B C22 3.5120 no . 1_545
H48B H14B 2.6305 no . 2_746
H48B H15B 3.5359 no . 2_746
H48B H16B 2.9072 no . 2_746
H48B H20B 3.3140 no . 1_545
H48B H22A 3.5025 no . 1_545
H48B H22B 2.6815 no . 1_545
H48B H36A 3.5005 no . 2_746
H48B H38A 2.8839 no . 2_746
H48C C8 3.2316 no . 2_756
H48C C22 3.3959 no . 1_545
H48C H8A 2.8927 no . 2_756
H48C H8B 2.6713 no . 2_756
H48C H12A 3.0586 no . 2_756
H48C H22A 3.1647 no . 1_545
H48C H22B 2.7503 no . 1_545
H48C H24A 3.2102 no . 1_545
H48C H24B 3.4921 no . 1_545
H49 O4 3.05(5) no . .
H49 N2 1.98(5) no . .
H49 N3 3.11(4) no . 3_656
H49 C2 3.12(5) no . .
H49 C9 3.51(4) no . .
H49 C10 3.35(4) no . .
H49 C27 3.55(5) no . 4_554
H49 C31 3.44(4) no . 2_656
H49 H3 2.19(8) no . .
H49 H3 3.45(7) no . 2_656
H49 H9A 2.8778 no . .
H49 H10B 2.5357 no . .
H49 H27A 2.6637 no . 4_554
H49 H28B 3.1741 no . 4_554
H49 H29A 3.5165 no . 2_646
H49 H31A 2.8080 no . 2_656
H49 H31B 3.2879 no . 2_656
H50 O4 3.28(4) no . .
H50 N2 3.18(4) no . .
H50 N3 2.05(3) no . 3_656
H50 C3 3.10(3) no . 3_656
H50 C5 3.36(4) no . 2_656
H50 C31 3.55(3) no . 2_656
H50 C32 3.54(3) no . 2_656
H50 H3 2.29(6) no . .
H50 H5B 2.5407 no . 2_656
H50 H9A 3.4575 no . .
H50 H9A 3.4098 no . 2_656
H50 H27A 2.8761 no . 4_554
H50 H29A 2.8480 no . 2_646
H50 H31A 3.0952 no . 2_656
H50 H31B 3.4762 no . 2_656
H50 H32A 3.2764 no . 2_656
H50 H32B 3.2798 no . 2_656
H51 O1 3.04(5) no . .
H51 O4 3.38(3) no . .
H51 N1 2.13(3) no . .
H51 C1 2.48(4) no . .
H51 C2 3.40(5) no . .
H51 C6 3.59(4) no . .
H51 H1 2.41(6) no . .
H51 H2 3.47(7) no . .
H51 H6A 2.7034 no . .
H51 H7A 2.7420 no . 1_565
H51 H9B 3.2415 no . 1_565
H51 H29B 3.4687 no . .
H51 H30A 2.9059 no . .
H51 H32B 3.1670 no . .
H51 H34A 3.3164 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O3 . . . 2.987(5) 0.70(4) 2.29(4) 175(4) no
O1 H2 N8 . . 2_656 2.875(3) 0.74(4) 2.15(5) 169(5) no
O2 H49 N2 . . . 2.819(4) 0.88(5) 1.98(5) 160(4) no
O2 H50 N3 . . 3_656 2.832(4) 0.80(3) 2.05(3) 169(4) no
O3 H4 O4 . . . 2.857(4) 0.70(4) 2.18(5) 163(5) no
O3 H51 N1 . . . 3.021(5) 0.93(3) 2.13(3) 159(4) no
O4 H3 O2 . . . 2.725(4) 1.00(5) 1.75(5) 165(5) no
O4 H3 O2 . 2_656 2_656 2.725(4) 1.00(5) 1.75(5) 165(5) no

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Y5-4
_database_code_depnum_ccdc_archive 'CCDC 1507305'
_audit_update_record             
;
2017-02-09 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C46 H98 Mn N9 O6'
_chemical_formula_moiety         'C46 H98 Mn N9 O6'
_chemical_formula_weight         928.27
_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

#------------------------------------------------------------------------------
_cell_length_a                   8.6453(4)
_cell_length_b                   12.6305(6)
_cell_length_c                   24.8982(11)
_cell_angle_alpha                77.3723(14)
_cell_angle_beta                 88.5488(12)
_cell_angle_gamma                81.1321(13)
_cell_volume                     2621.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27775
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020.00
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.970

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

_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            42694
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_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             12006
_reflns_number_gt                8984
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1275
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         12006
_refine_ls_number_parameters     599
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0761P)²+0.1055P] 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          0.001
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.68
_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)
;
O O 0.0106 0.0060
;
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)
;
Mn Mn 0.3368 0.7283
;
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 0.71149(3) 0.11707(2) 0.16460(2) 0.01566(10) Uani 1 2 d . . .
O1 O 0.58699(19) 0.22555(12) 0.08034(6) 0.0181(3) Uani 1 2 d . . .
O2 O 0.2852(2) 0.24173(18) 0.04162(10) 0.0403(5) Uani 1 2 d . . .
O3 O 0.9134(2) 0.41613(16) 0.01728(9) 0.0564(6) Uani 1 2 d . . .
O4 O 0.6005(2) 0.44970(14) 0.04279(7) 0.0331(4) Uani 1 2 d . . .
O5 O 0.6258(2) 0.55682(14) 0.12647(8) 0.0341(4) Uani 1 2 d . . .
O6 O 0.78697(19) -0.27936(16) 0.07036(8) 0.0313(4) Uani 1 2 d . . .
N1 N 1.00469(19) 0.17709(16) 0.09336(7) 0.0241(4) Uani 1 2 d . . .
N2 N 0.6666(2) 0.34601(15) 0.19861(7) 0.0227(4) Uani 1 2 d . . .
N3 N 0.3637(2) 0.10283(15) 0.20016(8) 0.0255(4) Uani 1 2 d . . .
N4 N 0.7013(2) -0.08153(14) 0.10816(7) 0.0211(4) Uani 1 2 d . . .
N5 N 0.7959(2) 0.05031(14) 0.21691(7) 0.0217(4) Uani 1 2 d . . .
N6 N 1.1868(2) 0.53648(14) 0.16545(7) 0.0210(4) Uani 1 2 d . . .
N7 N 1.11024(18) 0.35418(13) 0.22022(6) 0.0153(3) Uani 1 2 d . . .
N8 N 1.28443(19) -0.17973(14) 0.01840(7) 0.0178(4) Uani 1 2 d . . .
N9 N 1.24595(18) -0.13237(13) 0.11362(6) 0.0147(3) Uani 1 2 d . . .
C1 C 0.8983(2) 0.15444(16) 0.11997(8) 0.0189(4) Uani 1 2 d . . .
C2 C 0.6825(2) 0.26266(17) 0.18540(8) 0.0186(4) Uani 1 2 d . . .
C3 C 0.4912(2) 0.10744(16) 0.18751(8) 0.0186(4) Uani 1 2 d . . .
C4 C 0.7050(2) -0.00762(16) 0.12798(8) 0.0170(4) Uani 1 2 d . . .
C5 C 1.2896(2) 0.49012(17) 0.21365(9) 0.0216(4) Uani 1 2 d . . .
C6 C 1.2656(2) 0.37191(17) 0.23988(8) 0.0192(4) Uani 1 2 d . . .
C7 C 1.1996(3) 0.45457(18) 0.13076(9) 0.0280(5) Uani 1 2 d . . .
C8 C 1.1248(3) 0.35383(18) 0.15963(8) 0.0232(5) Uani 1 2 d . . .
C9 C 1.0243(2) 0.55219(17) 0.18465(9) 0.0234(5) Uani 1 2 d . . .
C10 C 0.9891(2) 0.44970(16) 0.22654(9) 0.0200(4) Uani 1 2 d . . .
C11 C 1.0652(2) 0.24556(16) 0.25041(8) 0.0178(4) Uani 1 2 d . . .
C12 C 1.0088(3) 0.24253(17) 0.30906(8) 0.0209(4) Uani 1 2 d . . .
C13 C 0.9837(2) 0.12584(16) 0.33565(8) 0.0195(4) Uani 1 2 d . . .
C14 C 0.9071(2) 0.11435(16) 0.39212(8) 0.0196(4) Uani 1 2 d . . .
C15 C 0.8903(2) -0.00449(16) 0.41731(8) 0.0190(4) Uani 1 2 d . . .
C16 C 0.7959(2) -0.02336(16) 0.47033(8) 0.0192(4) Uani 1 2 d . . .
C17 C 0.7857(2) -0.14457(17) 0.49209(8) 0.0202(4) Uani 1 2 d . . .
C18 C 0.6803(2) -0.16940(17) 0.54163(8) 0.0200(4) Uani 1 2 d . . .
C19 C 0.6780(2) -0.29191(17) 0.56283(9) 0.0226(4) Uani 1 2 d . . .
C20 C 0.5579(2) -0.31913(17) 0.60788(8) 0.0206(4) Uani 1 2 d . . .
C21 C 0.5645(3) -0.44235(17) 0.63023(9) 0.0224(4) Uani 1 2 d . . .
C22 C 0.4405(2) -0.47246(17) 0.67304(8) 0.0205(4) Uani 1 2 d . . .
C23 C 0.4491(2) -0.59599(17) 0.69452(8) 0.0192(4) Uani 1 2 d . . .
C24 C 0.3284(3) -0.62745(18) 0.73831(9) 0.0225(4) Uani 1 2 d . . .
C25 C 0.3355(3) -0.75068(18) 0.75859(9) 0.0280(5) Uani 1 2 d . . .
C26 C 1.3607(2) -0.27079(16) 0.06158(8) 0.0193(4) Uani 1 2 d . . .
C27 C 1.3642(2) -0.23532(16) 0.11671(8) 0.0174(4) Uani 1 2 d . . .
C28 C 1.1172(2) -0.15941(19) 0.03126(8) 0.0227(5) Uani 1 2 d . . .
C29 C 1.0939(2) -0.15108(18) 0.09179(8) 0.0201(4) Uani 1 2 d . . .
C30 C 1.3544(3) -0.08130(17) 0.02071(8) 0.0210(4) Uani 1 2 d . . .
C31 C 1.3049(3) -0.04055(16) 0.07291(8) 0.0197(4) Uani 1 2 d . . .
C32 C 1.2271(2) -0.09871(16) 0.16791(8) 0.0168(4) Uani 1 2 d . . .
C33 C 1.1380(2) -0.16853(17) 0.21220(8) 0.0195(4) Uani 1 2 d . . .
C34 C 1.1578(3) -0.13445(17) 0.26657(8) 0.0202(4) Uani 1 2 d . . .
C35 C 1.0426(3) -0.17377(16) 0.31115(8) 0.0207(4) Uani 1 2 d . . .
C36 C 1.0510(2) -0.29761(16) 0.32975(8) 0.0197(4) Uani 1 2 d . . .
C37 C 0.9386(2) -0.32919(17) 0.37658(8) 0.0205(4) Uani 1 2 d . . .
C38 C 0.9435(3) -0.45191(17) 0.39842(8) 0.0212(4) Uani 1 2 d . . .
C39 C 0.8250(2) -0.47936(17) 0.44373(9) 0.0219(4) Uani 1 2 d . . .
C40 C 0.8271(2) -0.60172(17) 0.46642(9) 0.0218(4) Uani 1 2 d . . .
C41 C 0.7097(2) -0.62797(17) 0.51202(9) 0.0219(4) Uani 1 2 d . . .
C42 C 0.7081(2) -0.75020(17) 0.53309(9) 0.0218(4) Uani 1 2 d . . .
C43 C 0.5977(2) -0.77848(17) 0.58085(8) 0.0211(4) Uani 1 2 d . . .
C44 C 0.5931(2) -0.90078(17) 0.59967(9) 0.0205(4) Uani 1 2 d . . .
C45 C 0.4865(3) -0.93162(18) 0.64846(9) 0.0230(5) Uani 1 2 d . . .
C46 C 0.4799(3) -1.05425(18) 0.66421(9) 0.0268(5) Uani 1 2 d . . .
H1 H 0.499(5) 0.219(4) 0.0765(17) 0.106(16) Uiso 1 2 d . . .
H2 H 0.638(3) 0.208(2) 0.0521(12) 0.042(8) Uiso 1 2 d . . .
H3 H 0.268(5) 0.253(4) 0.0121(18) 0.091(16) Uiso 1 2 d . . .
H4 H 0.223(4) 0.217(3) 0.0610(13) 0.049(9) Uiso 1 2 d . . .
H5A H 1.26774 0.53534 0.24062 0.0259 Uiso 1 2 calc R . .
H5B H 1.39784 0.49078 0.20258 0.0259 Uiso 1 2 calc R . .
H6A H 1.34924 0.32024 0.22918 0.0230 Uiso 1 2 calc R . .
H6B H 1.26647 0.36065 0.27969 0.0230 Uiso 1 2 calc R . .
H7A H 1.30906 0.43146 0.12361 0.0336 Uiso 1 2 calc R . .
H7B H 1.14731 0.48742 0.09574 0.0336 Uiso 1 2 calc R . .
H8A H 1.02227 0.3572 0.14384 0.0278 Uiso 1 2 calc R . .
H8B H 1.18968 0.28688 0.15466 0.0278 Uiso 1 2 calc R . .
H9A H 0.95329 0.56687 0.15346 0.0281 Uiso 1 2 calc R . .
H9B H 1.0073 0.61517 0.20163 0.0281 Uiso 1 2 calc R . .
H10A H 0.99281 0.46163 0.26364 0.0239 Uiso 1 2 calc R . .
H10B H 0.8854 0.43482 0.21985 0.0239 Uiso 1 2 calc R . .
H11A H 1.15508 0.18879 0.25135 0.0213 Uiso 1 2 calc R . .
H11B H 0.98301 0.22793 0.22957 0.0213 Uiso 1 2 calc R . .
H12A H 0.91147 0.29253 0.30876 0.0251 Uiso 1 2 calc R . .
H12B H 1.08597 0.26532 0.32994 0.0251 Uiso 1 2 calc R . .
H13A H 1.08419 0.07848 0.33933 0.0234 Uiso 1 2 calc R . .
H13B H 0.9187 0.10048 0.31137 0.0234 Uiso 1 2 calc R . .
H14A H 0.97004 0.14123 0.41643 0.0236 Uiso 1 2 calc R . .
H14B H 0.80453 0.15903 0.38857 0.0236 Uiso 1 2 calc R . .
H15A H 0.99425 -0.0464 0.42474 0.0228 Uiso 1 2 calc R . .
H15B H 0.84125 -0.03363 0.39023 0.0228 Uiso 1 2 calc R . .
H16A H 0.84465 0.00428 0.49804 0.0230 Uiso 1 2 calc R . .
H16B H 0.69108 0.01736 0.46342 0.0230 Uiso 1 2 calc R . .
H17A H 0.74801 -0.17332 0.46263 0.0243 Uiso 1 2 calc R . .
H17B H 0.89033 -0.18339 0.50198 0.0243 Uiso 1 2 calc R . .
H18A H 0.57455 -0.13307 0.53162 0.0240 Uiso 1 2 calc R . .
H18B H 0.71587 -0.1394 0.57099 0.0240 Uiso 1 2 calc R . .
H19A H 0.78121 -0.32644 0.57704 0.0272 Uiso 1 2 calc R . .
H19B H 0.65604 -0.32344 0.53217 0.0272 Uiso 1 2 calc R . .
H20A H 0.57624 -0.28481 0.63791 0.0248 Uiso 1 2 calc R . .
H20B H 0.45385 -0.28834 0.5932 0.0248 Uiso 1 2 calc R . .
H21A H 0.55235 -0.4769 0.59974 0.0268 Uiso 1 2 calc R . .
H21B H 0.66705 -0.47212 0.64652 0.0268 Uiso 1 2 calc R . .
H22A H 0.33774 -0.44277 0.65691 0.0245 Uiso 1 2 calc R . .
H22B H 0.45282 -0.43854 0.70375 0.0245 Uiso 1 2 calc R . .
H23A H 0.43464 -0.62952 0.66385 0.0230 Uiso 1 2 calc R . .
H23B H 0.5529 -0.62577 0.70977 0.0230 Uiso 1 2 calc R . .
H24A H 0.34434 -0.59538 0.76938 0.0271 Uiso 1 2 calc R . .
H24B H 0.22465 -0.5964 0.72336 0.0271 Uiso 1 2 calc R . .
H25A H 0.25676 -0.76502 0.78599 0.0336 Uiso 1 2 calc R . .
H25B H 0.31714 -0.78294 0.72826 0.0336 Uiso 1 2 calc R . .
H25C H 0.43692 -0.78192 0.77431 0.0336 Uiso 1 2 calc R . .
H26A H 1.46686 -0.29397 0.05067 0.0231 Uiso 1 2 calc R . .
H26B H 1.30418 -0.33273 0.06588 0.0231 Uiso 1 2 calc R . .
H27A H 1.33818 -0.29322 0.14651 0.0209 Uiso 1 2 calc R . .
H27B H 1.46806 -0.22091 0.12363 0.0209 Uiso 1 2 calc R . .
H28A H 1.06671 -0.2187 0.02442 0.0272 Uiso 1 2 calc R . .
H28B H 1.0686 -0.09166 0.00742 0.0272 Uiso 1 2 calc R . .
H29A H 1.01198 -0.09066 0.0944 0.0241 Uiso 1 2 calc R . .
H29B H 1.06319 -0.2183 0.11325 0.0241 Uiso 1 2 calc R . .
H30A H 1.3213 -0.02372 -0.01132 0.0252 Uiso 1 2 calc R . .
H30B H 1.46762 -0.09877 0.02004 0.0252 Uiso 1 2 calc R . .
H31A H 1.39335 -0.01849 0.0885 0.0237 Uiso 1 2 calc R . .
H31B H 1.22296 0.02248 0.06429 0.0237 Uiso 1 2 calc R . .
H32A H 1.17367 -0.02359 0.16135 0.0202 Uiso 1 2 calc R . .
H32B H 1.33049 -0.09928 0.18229 0.0202 Uiso 1 2 calc R . .
H33A H 1.17904 -0.24569 0.21576 0.0234 Uiso 1 2 calc R . .
H33B H 1.02794 -0.1572 0.20232 0.0234 Uiso 1 2 calc R . .
H34A H 1.26343 -0.163 0.28031 0.0242 Uiso 1 2 calc R . .
H34B H 1.14599 -0.05499 0.25955 0.0242 Uiso 1 2 calc R . .
H35A H 1.0601 -0.14446 0.343 0.0248 Uiso 1 2 calc R . .
H35B H 0.93733 -0.14295 0.29769 0.0248 Uiso 1 2 calc R . .
H36A H 1.157 -0.32989 0.34174 0.0236 Uiso 1 2 calc R . .
H36B H 1.02608 -0.32738 0.29881 0.0236 Uiso 1 2 calc R . .
H37A H 0.96191 -0.29667 0.40673 0.0246 Uiso 1 2 calc R . .
H37B H 0.83287 -0.29752 0.36396 0.0246 Uiso 1 2 calc R . .
H38A H 1.04775 -0.48363 0.41262 0.0255 Uiso 1 2 calc R . .
H38B H 0.92334 -0.48534 0.36825 0.0255 Uiso 1 2 calc R . .
H39A H 0.84529 -0.44553 0.47374 0.0263 Uiso 1 2 calc R . .
H39B H 0.72099 -0.44722 0.42941 0.0263 Uiso 1 2 calc R . .
H40A H 0.80544 -0.63553 0.43656 0.0262 Uiso 1 2 calc R . .
H40B H 0.93135 -0.63414 0.48043 0.0262 Uiso 1 2 calc R . .
H41A H 0.60593 -0.59329 0.49846 0.0263 Uiso 1 2 calc R . .
H41B H 0.73385 -0.59657 0.54249 0.0263 Uiso 1 2 calc R . .
H42A H 0.81345 -0.78529 0.54463 0.0261 Uiso 1 2 calc R . .
H42B H 0.67868 -0.78063 0.50297 0.0261 Uiso 1 2 calc R . .
H43A H 0.62972 -0.75104 0.61164 0.0253 Uiso 1 2 calc R . .
H43B H 0.49291 -0.74123 0.56992 0.0253 Uiso 1 2 calc R . .
H44A H 0.69855 -0.93799 0.60949 0.0246 Uiso 1 2 calc R . .
H44B H 0.55869 -0.92757 0.56902 0.0246 Uiso 1 2 calc R . .
H45A H 0.52359 -0.90847 0.67985 0.0276 Uiso 1 2 calc R . .
H45B H 0.38161 -0.89241 0.63943 0.0276 Uiso 1 2 calc R . .
H46A H 0.41144 -1.06919 0.69501 0.0321 Uiso 1 2 calc R . .
H46B H 0.44098 -1.07742 0.63357 0.0321 Uiso 1 2 calc R . .
H46C H 0.58297 -1.09349 0.674 0.0321 Uiso 1 2 calc R . .
H47 H 0.751(3) -0.221(3) 0.0841(12) 0.047(8) Uiso 1 2 d . . .
H48 H 0.644(3) 0.499(3) 0.1534(13) 0.052(9) Uiso 1 2 d . . .
H51 H 0.608(5) 0.530(4) 0.1014(19) 0.107(16) Uiso 1 2 d . . .
H52 H 0.736(5) -0.320(4) 0.0905(19) 0.119(18) Uiso 1 2 d . . .
H53 H 0.584(7) 0.384(6) 0.057(3) 0.20(3) Uiso 1 2 d . . .
H54 H 0.712(3) 0.438(4) 0.0322(17) 0.112(15) Uiso 1 2 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'


#==============================================================================
# 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 N5 1.5226(16) yes . .
Mn1 C1 1.995(2) yes . .
Mn1 C2 1.995(2) yes . .
Mn1 C3 1.989(2) yes . .
Mn1 C4 1.993(2) yes . .
N1 C1 1.155(3) yes . .
N2 C2 1.158(3) yes . .
N3 C3 1.145(3) yes . .
N4 C4 1.152(3) yes . .
N6 C5 1.469(3) yes . .
N6 C7 1.476(3) yes . .
N6 C9 1.470(3) yes . .
N7 C6 1.506(3) yes . .
N7 C8 1.512(3) yes . .
N7 C10 1.504(2) yes . .
N7 C11 1.516(2) yes . .
N8 C26 1.475(2) yes . .
N8 C28 1.468(3) yes . .
N8 C30 1.476(3) yes . .
N9 C27 1.514(2) yes . .
N9 C29 1.506(3) yes . .
N9 C31 1.508(2) yes . .
N9 C32 1.501(3) yes . .
C5 C6 1.537(3) yes . .
C7 C8 1.544(3) yes . .
C9 C10 1.540(3) yes . .
C11 C12 1.522(3) yes . .
C12 C13 1.524(3) yes . .
C13 C14 1.526(3) yes . .
C14 C15 1.523(3) yes . .
C15 C16 1.528(3) yes . .
C16 C17 1.524(3) yes . .
C17 C18 1.521(3) yes . .
C18 C19 1.525(3) yes . .
C19 C20 1.528(3) yes . .
C20 C21 1.527(3) yes . .
C21 C22 1.523(3) yes . .
C22 C23 1.526(3) yes . .
C23 C24 1.522(3) yes . .
C24 C25 1.520(3) yes . .
C26 C27 1.537(3) yes . .
C28 C29 1.540(3) yes . .
C30 C31 1.528(3) yes . .
C32 C33 1.526(3) yes . .
C33 C34 1.529(3) yes . .
C34 C35 1.525(3) yes . .
C35 C36 1.522(3) yes . .
C36 C37 1.524(3) yes . .
C37 C38 1.521(3) yes . .
C38 C39 1.524(3) yes . .
C39 C40 1.522(3) yes . .
C40 C41 1.520(3) yes . .
C41 C42 1.520(3) yes . .
C42 C43 1.522(3) yes . .
C43 C44 1.519(3) yes . .
C44 C45 1.524(3) yes . .
C45 C46 1.522(3) yes . .

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
N5 Mn1 C1 98.54(8) yes . . .
N5 Mn1 C2 97.37(9) yes . . .
N5 Mn1 C3 99.57(9) yes . . .
N5 Mn1 C4 96.99(9) yes . . .
C1 Mn1 C2 90.54(8) yes . . .
C1 Mn1 C3 161.89(8) yes . . .
C1 Mn1 C4 89.47(9) yes . . .
C2 Mn1 C3 87.11(8) yes . . .
C2 Mn1 C4 165.47(8) yes . . .
C3 Mn1 C4 88.38(9) yes . . .
C5 N6 C7 107.73(16) yes . . .
C5 N6 C9 108.28(16) yes . . .
C7 N6 C9 107.72(18) yes . . .
C6 N7 C8 107.67(15) yes . . .
C6 N7 C10 108.43(16) yes . . .
C6 N7 C11 111.85(13) yes . . .
C8 N7 C10 108.15(14) yes . . .
C8 N7 C11 108.69(16) yes . . .
C10 N7 C11 111.90(14) yes . . .
C26 N8 C28 108.19(15) yes . . .
C26 N8 C30 107.50(16) yes . . .
C28 N8 C30 108.76(17) yes . . .
C27 N9 C29 108.37(16) yes . . .
C27 N9 C31 107.90(14) yes . . .
C27 N9 C32 112.19(13) yes . . .
C29 N9 C31 108.10(14) yes . . .
C29 N9 C32 112.46(15) yes . . .
C31 N9 C32 107.64(16) yes . . .
Mn1 C1 N1 178.78(16) yes . . .
Mn1 C2 N2 178.55(16) yes . . .
Mn1 C3 N3 179.19(16) yes . . .
Mn1 C4 N4 178.19(16) yes . . .
N6 C5 C6 111.32(18) yes . . .
N7 C6 C5 108.07(14) yes . . .
N6 C7 C8 110.52(18) yes . . .
N7 C8 C7 108.45(19) yes . . .
N6 C9 C10 110.94(15) yes . . .
N7 C10 C9 108.25(16) yes . . .
N7 C11 C12 115.07(17) yes . . .
C11 C12 C13 108.83(18) yes . . .
C12 C13 C14 114.12(17) yes . . .
C13 C14 C15 111.60(17) yes . . .
C14 C15 C16 115.87(17) yes . . .
C15 C16 C17 111.78(17) yes . . .
C16 C17 C18 115.10(18) yes . . .
C17 C18 C19 113.03(18) yes . . .
C18 C19 C20 114.34(17) yes . . .
C19 C20 C21 112.95(17) yes . . .
C20 C21 C22 114.26(17) yes . . .
C21 C22 C23 113.22(17) yes . . .
C22 C23 C24 113.91(17) yes . . .
C23 C24 C25 113.57(18) yes . . .
N8 C26 C27 110.80(16) yes . . .
N9 C27 C26 108.25(14) yes . . .
N8 C28 C29 110.85(16) yes . . .
N9 C29 C28 108.37(15) yes . . .
N8 C30 C31 110.79(17) yes . . .
N9 C31 C30 108.51(17) yes . . .
N9 C32 C33 116.57(18) yes . . .
C32 C33 C34 108.19(18) yes . . .
C33 C34 C35 114.50(19) yes . . .
C34 C35 C36 115.89(17) yes . . .
C35 C36 C37 112.16(17) yes . . .
C36 C37 C38 115.19(17) yes . . .
C37 C38 C39 113.22(17) yes . . .
C38 C39 C40 114.42(18) yes . . .
C39 C40 C41 113.90(18) yes . . .
C40 C41 C42 113.70(18) yes . . .
C41 C42 C43 114.55(18) yes . . .
C42 C43 C44 113.60(18) yes . . .
C43 C44 C45 114.67(18) yes . . .
C44 C45 C46 112.83(19) yes . . .



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

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