# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2016

####################################################################### 
# 
# 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_take002___________________
_database_code_depnum_ccdc_archive 'CCDC 1497074'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C16 H17 N O2'
_chemical_formula_moiety         'C16 H17 N O2'
_chemical_formula_weight         255.32
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# 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           1
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.164(5)
_cell_length_b                   8.507(5)
_cell_length_c                   19.437(9)
_cell_angle_alpha                90.22(3)
_cell_angle_beta                 90.11(3)
_cell_angle_gamma                90.19(2)
_cell_volume                     1349.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5123
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      27.20
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544.00
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.960

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

_diffrn_ambient_temperature      296
_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            12679
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_point_group_measured_fraction_full 0.812
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_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             9791
_reflns_number_gt                6130
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1888
_refine_ls_R_factor_gt           0.1534
_refine_ls_wR_factor_ref         0.3958
_refine_ls_wR_factor_gt          0.3799
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9791
_refine_ls_number_parameters     685
_refine_ls_goodness_of_fit_ref   2.467
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)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          0.016
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1837 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   1.7(10)

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)
;

#==============================================================================
# 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
O1 O 1.4503(9) 0.5936(9) 0.4983(4) 0.070(2) Uani 1 1 d . . .
O2 O 0.1517(10) 0.6651(8) -0.0018(4) 0.067(2) Uani 1 1 d . . .
O3 O 1.3058(11) 0.6974(10) -0.1324(5) 0.082(2) Uani 1 1 d . . .
O4 O 0.7920(11) 0.1980(10) 0.5364(5) 0.084(3) Uani 1 1 d . . .
O5 O 0.2911(11) 0.5633(10) 0.3664(5) 0.087(3) Uani 1 1 d . . .
O6 O 0.9481(10) 0.1663(9) 0.4053(4) 0.071(2) Uani 1 1 d . . .
O7 O 0.8093(11) 1.0635(10) 0.0370(5) 0.081(2) Uani 1 1 d . . .
O17 O 0.6506(10) 1.0938(8) -0.0936(4) 0.070(2) Uani 1 1 d . . .
N9 N 1.5497(15) 0.4181(14) 0.7115(7) 0.089(3) Uani 1 1 d . . .
N11 N 0.5472(14) 0.9137(14) -0.3082(7) 0.084(3) Uani 1 1 d . . .
N41 N 1.0498(16) 0.3478(15) 0.1927(7) 0.091(4) Uani 1 1 d . . .
N77 N 0.0491(15) 0.8455(14) 0.2123(7) 0.085(3) Uani 1 1 d . . .
C8 C 0.8837(18) 1.1453(14) -0.2212(6) 0.074(3) Uani 1 1 d . . .
C10 C 0.5615(13) 0.5211(13) 0.3165(5) 0.057(3) Uani 1 1 d . . .
C12 C 0.2214(14) 0.8563(14) 0.0983(7) 0.067(3) Uani 1 1 d . . .
C13 C 1.3830(15) 0.4035(13) 0.5978(7) 0.070(3) Uani 1 1 d . . .
C14 C 1.0407(13) 0.9108(12) -0.1964(5) 0.055(2) Uani 1 1 d . . .
C15 C 0.577(2) 1.3629(14) -0.0805(8) 0.103(5) Uani 1 1 d . . .
C16 C 0.0334(17) 0.5482(12) 0.0175(7) 0.075(3) Uani 1 1 d . . .
C18 C 0.6998(14) 0.5991(12) 0.3275(6) 0.060(3) Uani 1 1 d . . .
C19 C 0.8794(14) 0.3567(12) 0.3050(6) 0.061(3) Uani 1 1 d . . .
C20 C 0.5362(13) 0.8504(11) 0.1025(5) 0.053(2) Uani 1 1 d . . .
C21 C 1.0645(14) 0.4109(13) 0.6007(5) 0.059(3) Uani 1 1 d . . .
C22 C 0.5430(13) 1.0187(13) 0.0881(6) 0.062(3) Uani 1 1 d . . .
C23 C 0.7229(15) 0.2694(13) 0.2969(6) 0.065(3) Uani 1 1 d . . .
C24 C 0.1225(15) 0.8123(12) 0.0278(7) 0.068(3) Uani 1 1 d . . .
C25 C 0.7238(19) 0.1104(13) 0.2804(7) 0.079(4) Uani 1 1 d . . .
C26 C 1.0234(18) 1.2314(14) -0.2326(6) 0.075(3) Uani 1 1 d . . .
C27 C 0.7224(14) 0.9048(13) -0.1934(6) 0.063(3) Uani 1 1 d . . .
C28 C 1.2149(14) 0.4908(12) 0.6087(6) 0.059(3) Uani 1 1 d . . .
C29 C 0.3861(14) 0.7703(13) 0.1079(6) 0.063(3) Uani 1 1 d . . .
C30 C 0.5617(13) 0.3488(11) 0.3020(5) 0.054(2) Uani 1 1 d . . .
C31 C 0.4262(17) 0.2639(16) 0.2921(7) 0.078(3) Uani 1 1 d . . .
C32 C 0.5333(18) 1.2169(15) -0.1108(7) 0.080(4) Uani 1 1 d . . .
C33 C 1.1992(14) 0.1620(14) 0.5776(8) 0.075(4) Uani 1 1 d . . .
C34 C 1.0615(13) 0.2385(12) 0.5883(6) 0.059(3) Uani 1 1 d . . .
C35 C 1.2003(14) 0.6586(14) -0.1843(7) 0.070(3) Uani 1 1 d . . .
C36 C 0.8820(14) 0.9927(12) -0.2037(6) 0.064(3) Uani 1 1 d . . .
C37 C 0.9027(13) 0.6610(13) -0.1724(6) 0.059(3) Uani 1 1 d . . .
C38 C 0.2433(16) 1.0261(13) 0.0654(7) 0.074(3) Uani 1 1 d . . .
C39 C 0.4022(15) 1.1019(13) 0.0774(7) 0.069(3) Uani 1 1 d . . .
C42 C 1.0615(17) 0.0421(12) 0.3886(7) 0.077(4) Uani 1 1 d . . .
C43 C 0.9038(16) 0.1573(15) 0.5905(7) 0.077(3) Uani 1 1 d . . .
C44 C 1.078(2) 0.7349(14) 0.6351(6) 0.078(4) Uani 1 1 d . . .
C45 C 0.9250(15) 0.4970(13) 0.6113(6) 0.064(3) Uani 1 1 d . . .
C46 C 0.675(2) 0.6017(16) 0.1295(7) 0.085(4) Uani 1 1 d . . .
C47 C 0.4064(16) 0.6053(14) 0.3161(7) 0.072(3) Uani 1 1 d . . .
C48 C 1.1708(19) 1.1561(17) -0.2295(8) 0.089(4) Uani 1 1 d . . .
C49 C 0.5744(19) 0.0313(14) 0.2661(6) 0.073(3) Uani 1 1 d . . .
C50 C 0.6231(17) 0.9460(13) -0.1246(7) 0.073(3) Uani 1 1 d . . .
C51 C 1.5610(18) 0.7134(13) 0.5183(7) 0.075(3) Uani 1 1 d . . .
C52 C 0.5212(18) 0.5265(12) 0.1351(6) 0.073(3) Uani 1 1 d . . .
C53 C 1.4771(15) 0.4114(14) 0.6614(7) 0.072(3) Uani 1 1 d . . .
C54 C 0.6244(16) 0.9099(13) -0.2571(7) 0.070(3) Uani 1 1 d . . .
C55 C 0.7439(16) 0.7339(12) -0.1624(7) 0.071(3) Uani 1 1 d . . .
C56 C 0.3853(18) 0.6104(13) 0.1240(6) 0.074(4) Uani 1 1 d . . .
C57 C 0.4348(19) 0.0999(16) 0.2729(7) 0.080(4) Uani 1 1 d . . .
C58 C 0.9300(17) 0.6534(17) 0.6316(6) 0.079(4) Uani 1 1 d . . .
C59 C 1.2189(18) 0.6484(14) 0.6229(6) 0.071(3) Uani 1 1 d . . .
C60 C 0.1259(15) 0.8470(14) 0.1613(7) 0.071(3) Uani 1 1 d . . .
C61 C 1.0383(13) 0.7373(12) -0.1840(6) 0.057(3) Uani 1 1 d . . .
C62 C 0.2049(18) 0.9511(15) -0.0064(7) 0.079(4) Uani 1 1 d . . .
C63 C 0.8577(15) 0.5268(13) 0.3390(7) 0.071(3) Uani 1 1 d . . .
C64 C 0.6980(19) 1.1040(15) 0.0915(9) 0.088(4) Uani 1 1 d . . .
C65 C 1.3549(16) 0.2341(13) 0.5637(7) 0.082(4) Uani 1 1 d . . .
C66 C 1.4756(15) 0.4455(13) 0.5286(6) 0.069(3) Uani 1 1 d . . .
C67 C 0.6762(15) 0.7617(14) 0.1129(6) 0.069(3) Uani 1 1 d . . .
C68 C 0.7081(18) 0.8068(14) -0.0881(7) 0.078(3) Uani 1 1 d . . .
C69 C 1.1755(16) 0.9971(14) -0.2081(6) 0.070(3) Uani 1 1 d . . .
C70 C 0.9770(15) 0.3123(12) 0.3762(6) 0.065(3) Uani 1 1 d . . .
C71 C 0.8975(18) 0.4501(15) 0.4107(8) 0.084(4) Uani 1 1 d . . .
C72 C 1.028(3) -0.1025(16) 0.4154(10) 0.128(7) Uani 1 1 d . . .
C73 C 0.079(3) 0.3942(14) -0.0155(10) 0.127(7) Uani 1 1 d . . .
C74 C 0.9770(15) 0.3508(15) 0.2424(7) 0.073(3) Uani 1 1 d . . .
C75 C 1.397(2) 0.3056(15) 0.4919(8) 0.084(4) Uani 1 1 d . . .
C76 C 1.524(3) 0.8636(15) 0.4817(9) 0.109(5) Uani 1 1 d . . .
H8 H 0.78352 1.19594 -0.22588 0.0885 Uiso 1 1 calc R . .
H15A H 0.49785 1.44091 -0.09283 0.1234 Uiso 1 1 calc R . .
H15B H 0.5805 1.35229 -0.03138 0.1234 Uiso 1 1 calc R . .
H15C H 0.68326 1.39448 -0.09685 0.1234 Uiso 1 1 calc R . .
H16A H -0.07486 0.57961 0.0023 0.0904 Uiso 1 1 calc R . .
H16B H 0.0315 0.53719 0.06713 0.0904 Uiso 1 1 calc R . .
H18 H 0.69519 0.70833 0.32787 0.0719 Uiso 1 1 calc R . .
H24 H 0.00482 0.83057 0.03325 0.0812 Uiso 1 1 calc R . .
H25 H 0.82223 0.05583 0.27879 0.0944 Uiso 1 1 calc R . .
H26 H 1.01794 1.33823 -0.24223 0.0898 Uiso 1 1 calc R . .
H31 H 0.32442 0.31098 0.29758 0.0935 Uiso 1 1 calc R . .
H32A H 0.52825 1.22842 -0.16035 0.0960 Uiso 1 1 calc R . .
H32B H 0.4254 1.18619 -0.09483 0.0960 Uiso 1 1 calc R . .
H33 H 1.1953 0.05276 0.57921 0.0905 Uiso 1 1 calc R . .
H35A H 1.182 0.54598 -0.18297 0.0839 Uiso 1 1 calc R . .
H35B H 1.25352 0.68205 -0.22769 0.0839 Uiso 1 1 calc R . .
H37 H 0.90797 0.55187 -0.17053 0.0712 Uiso 1 1 calc R . .
H38 H 0.15405 1.09552 0.07979 0.0883 Uiso 1 1 calc R . .
H39 H 0.40756 1.21107 0.07765 0.0833 Uiso 1 1 calc R . .
H42A H 1.06598 0.03196 0.33888 0.0922 Uiso 1 1 calc R . .
H42B H 1.16958 0.0739 0.40414 0.0922 Uiso 1 1 calc R . .
H43A H 0.92335 0.04494 0.5885 0.0920 Uiso 1 1 calc R . .
H43B H 0.85218 0.17992 0.63432 0.0920 Uiso 1 1 calc R . .
H44 H 1.08233 0.84178 0.64507 0.0933 Uiso 1 1 calc R . .
H45 H 0.82371 0.44884 0.60469 0.0771 Uiso 1 1 calc R . .
H46 H 0.77174 0.547 0.13663 0.1016 Uiso 1 1 calc R . .
H47A H 0.42999 0.71657 0.32124 0.0870 Uiso 1 1 calc R . .
H47B H 0.35611 0.59061 0.27128 0.0870 Uiso 1 1 calc R . .
H48 H 1.26682 1.20854 -0.24126 0.1072 Uiso 1 1 calc R . .
H49 H 0.57724 -0.07287 0.25145 0.0881 Uiso 1 1 calc R . .
H50 H 0.50575 0.92567 -0.13063 0.0881 Uiso 1 1 calc R . .
H51A H 1.67196 0.68091 0.50784 0.0896 Uiso 1 1 calc R . .
H51B H 1.5534 0.73031 0.56757 0.0896 Uiso 1 1 calc R . .
H52 H 0.51452 0.42042 0.14618 0.0872 Uiso 1 1 calc R . .
H55 H 0.6549 0.66381 -0.17721 0.0856 Uiso 1 1 calc R . .
H56 H 0.28471 0.55941 0.12735 0.0887 Uiso 1 1 calc R . .
H57 H 0.33875 0.04328 0.2653 0.0956 Uiso 1 1 calc R . .
H58 H 0.83323 0.70458 0.64295 0.0948 Uiso 1 1 calc R . .
H59 H 1.31972 0.69946 0.6243 0.0853 Uiso 1 1 calc R . .
H62A H 0.13099 1.01348 -0.03426 0.0953 Uiso 1 1 calc R . .
H62B H 0.30204 0.92308 -0.03227 0.0953 Uiso 1 1 calc R . .
H63 H 0.94647 0.59736 0.32483 0.0852 Uiso 1 1 calc R . .
H64A H 0.67602 1.21588 0.08952 0.1060 Uiso 1 1 calc R . .
H64B H 0.75026 1.0826 0.13528 0.1060 Uiso 1 1 calc R . .
H65 H 1.44298 0.16336 0.57796 0.0978 Uiso 1 1 calc R . .
H66 H 1.59323 0.42695 0.53425 0.0826 Uiso 1 1 calc R . .
H67 H 0.77716 0.81149 0.10864 0.0832 Uiso 1 1 calc R . .
H68A H 0.63504 0.74368 -0.06017 0.0941 Uiso 1 1 calc R . .
H68B H 0.80592 0.83624 -0.0627 0.0941 Uiso 1 1 calc R . .
H69 H 1.27716 0.95027 -0.20188 0.0837 Uiso 1 1 calc R . .
H70 H 1.09486 0.3306 0.37096 0.0781 Uiso 1 1 calc R . .
H71A H 0.97257 0.51199 0.4386 0.1004 Uiso 1 1 calc R . .
H71B H 0.8006 0.42219 0.43683 0.1004 Uiso 1 1 calc R . .
H72A H 1.11068 -0.17561 0.40108 0.1532 Uiso 1 1 calc R . .
H72B H 1.02684 -0.09582 0.46469 0.1532 Uiso 1 1 calc R . .
H72C H 0.92291 -0.13789 0.39922 0.1532 Uiso 1 1 calc R . .
H73A H 0.00076 0.31516 -0.00292 0.1520 Uiso 1 1 calc R . .
H73B H 0.0801 0.40579 -0.06459 0.1520 Uiso 1 1 calc R . .
H73C H 0.18611 0.36351 0.00003 0.1520 Uiso 1 1 calc R . .
H75A H 1.47303 0.24314 0.46528 0.1005 Uiso 1 1 calc R . .
H75B H 1.30112 0.33274 0.46479 0.1005 Uiso 1 1 calc R . .
H76A H 1.60083 0.94321 0.49601 0.1307 Uiso 1 1 calc R . .
H76B H 1.5334 0.84738 0.43293 0.1307 Uiso 1 1 calc R . .
H76C H 1.41502 0.89672 0.49258 0.1307 Uiso 1 1 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C51 1.413(15) yes . .
O1 C66 1.408(14) yes . .
O2 C16 1.435(14) yes . .
O2 C24 1.397(13) yes . .
O3 C35 1.365(16) yes . .
O4 C43 1.435(17) yes . .
O5 C47 1.405(16) yes . .
O6 C42 1.444(15) yes . .
O6 C70 1.386(13) yes . .
O7 C64 1.439(19) yes . .
O17 C32 1.460(15) yes . .
O17 C50 1.410(13) yes . .
N9 C53 1.140(19) yes . .
N11 C54 1.176(18) yes . .
N41 C74 1.136(19) yes . .
N77 C60 1.173(18) yes . .
C8 C26 1.37(2) yes . .
C8 C36 1.343(16) yes . .
C10 C18 1.325(15) yes . .
C10 C30 1.491(14) yes . .
C10 C47 1.457(16) yes . .
C12 C24 1.631(18) yes . .
C12 C29 1.544(16) yes . .
C12 C38 1.591(17) yes . .
C12 C60 1.456(18) yes . .
C13 C28 1.577(17) yes . .
C13 C53 1.455(19) yes . .
C13 C65 1.599(17) yes . .
C13 C66 1.584(18) yes . .
C14 C36 1.480(16) yes . .
C14 C61 1.497(15) yes . .
C14 C69 1.341(17) yes . .
C15 C32 1.417(18) yes . .
C16 C73 1.505(18) yes . .
C18 C63 1.447(16) yes . .
C19 C23 1.483(16) yes . .
C19 C63 1.599(16) yes . .
C19 C70 1.642(16) yes . .
C19 C74 1.456(18) yes . .
C20 C22 1.460(15) yes . .
C20 C29 1.405(15) yes . .
C20 C67 1.386(16) yes . .
C21 C28 1.409(16) yes . .
C21 C34 1.485(15) yes . .
C21 C45 1.371(16) yes . .
C22 C39 1.369(16) yes . .
C22 C64 1.458(18) yes . .
C23 C25 1.389(16) yes . .
C23 C30 1.485(16) yes . .
C24 C62 1.514(17) yes . .
C25 C49 1.42(2) yes . .
C26 C48 1.37(2) yes . .
C27 C36 1.515(16) yes . .
C27 C50 1.602(18) yes . .
C27 C54 1.474(18) yes . .
C27 C55 1.586(16) yes . .
C28 C59 1.368(15) yes . .
C29 C56 1.397(16) yes . .
C30 C31 1.332(17) yes . .
C31 C57 1.445(19) yes . .
C33 C34 1.317(16) yes . .
C33 C65 1.436(17) yes . .
C34 C43 1.460(17) yes . .
C35 C61 1.485(16) yes . .
C37 C55 1.453(16) yes . .
C37 C61 1.301(15) yes . .
C38 C39 1.464(18) yes . .
C38 C62 1.564(18) yes . .
C42 C72 1.365(19) yes . .
C44 C58 1.39(2) yes . .
C44 C59 1.39(2) yes . .
C45 C58 1.387(18) yes . .
C46 C52 1.41(2) yes . .
C46 C67 1.399(18) yes . .
C48 C69 1.417(19) yes . .
C49 C57 1.29(2) yes . .
C50 C68 1.548(18) yes . .
C51 C76 1.496(19) yes . .
C52 C56 1.339(19) yes . .
C55 C68 1.597(19) yes . .
C63 C71 1.58(2) yes . .
C65 C75 1.56(2) yes . .
C66 C75 1.525(18) yes . .
C70 C71 1.499(18) yes . .
C8 H8 0.930 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C18 H18 0.930 no . .
C24 H24 0.980 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C31 H31 0.930 no . .
C32 H32A 0.970 no . .
C32 H32B 0.970 no . .
C33 H33 0.930 no . .
C35 H35A 0.970 no . .
C35 H35B 0.970 no . .
C37 H37 0.930 no . .
C38 H38 0.980 no . .
C39 H39 0.930 no . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 no . .
C44 H44 0.930 no . .
C45 H45 0.930 no . .
C46 H46 0.930 no . .
C47 H47A 0.970 no . .
C47 H47B 0.970 no . .
C48 H48 0.930 no . .
C49 H49 0.930 no . .
C50 H50 0.980 no . .
C51 H51A 0.970 no . .
C51 H51B 0.970 no . .
C52 H52 0.930 no . .
C55 H55 0.980 no . .
C56 H56 0.930 no . .
C57 H57 0.930 no . .
C58 H58 0.930 no . .
C59 H59 0.930 no . .
C62 H62A 0.970 no . .
C62 H62B 0.970 no . .
C63 H63 0.980 no . .
C64 H64A 0.970 no . .
C64 H64B 0.970 no . .
C65 H65 0.980 no . .
C66 H66 0.980 no . .
C67 H67 0.930 no . .
C68 H68A 0.970 no . .
C68 H68B 0.970 no . .
C69 H69 0.930 no . .
C70 H70 0.980 no . .
C71 H71A 0.970 no . .
C71 H71B 0.970 no . .
C72 H72A 0.960 no . .
C72 H72B 0.960 no . .
C72 H72C 0.960 no . .
C73 H73A 0.960 no . .
C73 H73B 0.960 no . .
C73 H73C 0.960 no . .
C75 H75A 0.970 no . .
C75 H75B 0.970 no . .
C76 H76A 0.960 no . .
C76 H76B 0.960 no . .
C76 H76C 0.960 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
C51 O1 C66 115.8(9) yes . . .
C16 O2 C24 113.4(9) yes . . .
C42 O6 C70 117.2(9) yes . . .
C32 O17 C50 116.0(9) yes . . .
C26 C8 C36 124.3(13) yes . . .
C18 C10 C30 121.2(10) yes . . .
C18 C10 C47 119.7(10) yes . . .
C30 C10 C47 119.1(9) yes . . .
C24 C12 C29 115.0(9) yes . . .
C24 C12 C38 85.6(9) yes . . .
C24 C12 C60 115.4(10) yes . . .
C29 C12 C38 112.6(9) yes . . .
C29 C12 C60 109.9(10) yes . . .
C38 C12 C60 116.7(10) yes . . .
C28 C13 C53 108.9(10) yes . . .
C28 C13 C65 110.9(9) yes . . .
C28 C13 C66 115.1(10) yes . . .
C53 C13 C65 117.6(10) yes . . .
C53 C13 C66 117.3(10) yes . . .
C65 C13 C66 85.5(9) yes . . .
C36 C14 C61 118.1(9) yes . . .
C36 C14 C69 116.3(10) yes . . .
C61 C14 C69 125.2(10) yes . . .
O2 C16 C73 108.8(12) yes . . .
C10 C18 C63 124.8(10) yes . . .
C23 C19 C63 113.4(9) yes . . .
C23 C19 C70 112.9(9) yes . . .
C23 C19 C74 111.6(10) yes . . .
C63 C19 C70 85.3(8) yes . . .
C63 C19 C74 115.9(10) yes . . .
C70 C19 C74 115.6(10) yes . . .
C22 C20 C29 121.4(9) yes . . .
C22 C20 C67 122.3(10) yes . . .
C29 C20 C67 116.3(9) yes . . .
C28 C21 C34 120.3(10) yes . . .
C28 C21 C45 116.7(10) yes . . .
C34 C21 C45 122.7(10) yes . . .
C20 C22 C39 120.5(10) yes . . .
C20 C22 C64 120.7(10) yes . . .
C39 C22 C64 118.6(11) yes . . .
C19 C23 C25 120.3(11) yes . . .
C19 C23 C30 121.9(9) yes . . .
C25 C23 C30 117.7(11) yes . . .
O2 C24 C12 117.6(9) yes . . .
O2 C24 C62 116.2(10) yes . . .
C12 C24 C62 88.5(9) yes . . .
C23 C25 C49 119.9(13) yes . . .
C8 C26 C48 118.3(12) yes . . .
C36 C27 C50 116.1(9) yes . . .
C36 C27 C54 109.7(10) yes . . .
C36 C27 C55 114.0(9) yes . . .
C50 C27 C54 114.8(10) yes . . .
C50 C27 C55 86.5(8) yes . . .
C54 C27 C55 114.2(9) yes . . .
C13 C28 C21 121.1(9) yes . . .
C13 C28 C59 118.0(11) yes . . .
C21 C28 C59 120.8(11) yes . . .
C12 C29 C20 121.3(10) yes . . .
C12 C29 C56 119.2(11) yes . . .
C20 C29 C56 119.4(11) yes . . .
C10 C30 C23 117.6(9) yes . . .
C10 C30 C31 123.7(10) yes . . .
C23 C30 C31 118.6(10) yes . . .
C30 C31 C57 121.1(12) yes . . .
O17 C32 C15 111.7(12) yes . . .
C34 C33 C65 125.1(11) yes . . .
C21 C34 C33 120.1(10) yes . . .
C21 C34 C43 118.3(10) yes . . .
C33 C34 C43 121.6(10) yes . . .
O3 C35 C61 116.8(10) yes . . .
C8 C36 C14 118.3(11) yes . . .
C8 C36 C27 121.2(11) yes . . .
C14 C36 C27 120.5(9) yes . . .
C55 C37 C61 124.7(10) yes . . .
C12 C38 C39 115.7(10) yes . . .
C12 C38 C62 88.2(9) yes . . .
C39 C38 C62 119.6(11) yes . . .
C22 C39 C38 122.7(10) yes . . .
O6 C42 C72 116.5(14) yes . . .
O4 C43 C34 115.0(11) yes . . .
C58 C44 C59 116.6(11) yes . . .
C21 C45 C58 122.2(11) yes . . .
C52 C46 C67 117.7(13) yes . . .
O5 C47 C10 117.0(10) yes . . .
C26 C48 C69 119.1(13) yes . . .
C25 C49 C57 121.8(12) yes . . .
O17 C50 C27 118.1(10) yes . . .
O17 C50 C68 114.6(11) yes . . .
C27 C50 C68 89.3(9) yes . . .
O1 C51 C76 110.9(12) yes . . .
C46 C52 C56 118.8(11) yes . . .
N9 C53 C13 179.4(14) yes . . .
N11 C54 C27 179.6(14) yes . . .
C27 C55 C37 116.2(10) yes . . .
C27 C55 C68 88.2(8) yes . . .
C37 C55 C68 116.9(11) yes . . .
C29 C56 C52 123.7(13) yes . . .
C31 C57 C49 120.6(13) yes . . .
C44 C58 C45 120.8(12) yes . . .
C28 C59 C44 122.4(12) yes . . .
N77 C60 C12 177.5(13) yes . . .
C14 C61 C35 115.8(9) yes . . .
C14 C61 C37 122.0(10) yes . . .
C35 C61 C37 122.2(10) yes . . .
C24 C62 C38 90.6(10) yes . . .
C18 C63 C19 115.0(10) yes . . .
C18 C63 C71 119.9(11) yes . . .
C19 C63 C71 88.0(9) yes . . .
O7 C64 C22 113.5(12) yes . . .
C13 C65 C33 115.5(11) yes . . .
C13 C65 C75 89.2(9) yes . . .
C33 C65 C75 122.0(12) yes . . .
O1 C66 C13 119.2(10) yes . . .
O1 C66 C75 116.1(10) yes . . .
C13 C66 C75 91.1(9) yes . . .
C20 C67 C46 124.0(12) yes . . .
C50 C68 C55 88.0(10) yes . . .
C14 C69 C48 123.3(12) yes . . .
O6 C70 C19 118.2(9) yes . . .
O6 C70 C71 116.4(10) yes . . .
C19 C70 C71 89.1(9) yes . . .
C63 C71 C70 91.1(10) yes . . .
N41 C74 C19 178.3(14) yes . . .
C65 C75 C66 88.9(10) yes . . .
C26 C8 H8 117.844 no . . .
C36 C8 H8 117.845 no . . .
C32 C15 H15A 109.466 no . . .
C32 C15 H15B 109.477 no . . .
C32 C15 H15C 109.459 no . . .
H15A C15 H15B 109.480 no . . .
H15A C15 H15C 109.470 no . . .
H15B C15 H15C 109.476 no . . .
O2 C16 H16A 109.926 no . . .
O2 C16 H16B 109.927 no . . .
C73 C16 H16A 109.928 no . . .
C73 C16 H16B 109.927 no . . .
H16A C16 H16B 108.316 no . . .
C10 C18 H18 117.610 no . . .
C63 C18 H18 117.615 no . . .
O2 C24 H24 110.934 no . . .
C12 C24 H24 110.929 no . . .
C62 C24 H24 110.931 no . . .
C23 C25 H25 120.028 no . . .
C49 C25 H25 120.035 no . . .
C8 C26 H26 120.840 no . . .
C48 C26 H26 120.836 no . . .
C30 C31 H31 119.445 no . . .
C57 C31 H31 119.439 no . . .
O17 C32 H32A 109.292 no . . .
O17 C32 H32B 109.286 no . . .
C15 C32 H32A 109.294 no . . .
C15 C32 H32B 109.284 no . . .
H32A C32 H32B 107.954 no . . .
C34 C33 H33 117.478 no . . .
C65 C33 H33 117.471 no . . .
O3 C35 H35A 108.110 no . . .
O3 C35 H35B 108.104 no . . .
C61 C35 H35A 108.103 no . . .
C61 C35 H35B 108.104 no . . .
H35A C35 H35B 107.300 no . . .
C55 C37 H37 117.650 no . . .
C61 C37 H37 117.643 no . . .
C12 C38 H38 110.499 no . . .
C39 C38 H38 110.502 no . . .
C62 C38 H38 110.495 no . . .
C22 C39 H39 118.630 no . . .
C38 C39 H39 118.625 no . . .
O6 C42 H42A 108.157 no . . .
O6 C42 H42B 108.151 no . . .
C72 C42 H42A 108.163 no . . .
C72 C42 H42B 108.152 no . . .
H42A C42 H42B 107.324 no . . .
O4 C43 H43A 108.516 no . . .
O4 C43 H43B 108.511 no . . .
C34 C43 H43A 108.518 no . . .
C34 C43 H43B 108.519 no . . .
H43A C43 H43B 107.518 no . . .
C58 C44 H44 121.695 no . . .
C59 C44 H44 121.695 no . . .
C21 C45 H45 118.908 no . . .
C58 C45 H45 118.903 no . . .
C52 C46 H46 121.173 no . . .
C67 C46 H46 121.167 no . . .
O5 C47 H47A 108.046 no . . .
O5 C47 H47B 108.045 no . . .
C10 C47 H47A 108.039 no . . .
C10 C47 H47B 108.045 no . . .
H47A C47 H47B 107.271 no . . .
C26 C48 H48 120.425 no . . .
C69 C48 H48 120.426 no . . .
C25 C49 H49 119.120 no . . .
C57 C49 H49 119.129 no . . .
O17 C50 H50 111.050 no . . .
C27 C50 H50 111.041 no . . .
C68 C50 H50 111.055 no . . .
O1 C51 H51A 109.451 no . . .
O1 C51 H51B 109.457 no . . .
C76 C51 H51A 109.450 no . . .
C76 C51 H51B 109.452 no . . .
H51A C51 H51B 108.047 no . . .
C46 C52 H52 120.582 no . . .
C56 C52 H52 120.584 no . . .
C27 C55 H55 111.238 no . . .
C37 C55 H55 111.242 no . . .
C68 C55 H55 111.230 no . . .
C29 C56 H56 118.159 no . . .
C52 C56 H56 118.154 no . . .
C31 C57 H57 119.706 no . . .
C49 C57 H57 119.702 no . . .
C44 C58 H58 119.576 no . . .
C45 C58 H58 119.584 no . . .
C28 C59 H59 118.783 no . . .
C44 C59 H59 118.789 no . . .
C24 C62 H62A 113.527 no . . .
C24 C62 H62B 113.529 no . . .
C38 C62 H62A 113.533 no . . .
C38 C62 H62B 113.525 no . . .
H62A C62 H62B 110.815 no . . .
C18 C63 H63 110.686 no . . .
C19 C63 H63 110.681 no . . .
C71 C63 H63 110.684 no . . .
O7 C64 H64A 108.881 no . . .
O7 C64 H64B 108.873 no . . .
C22 C64 H64A 108.875 no . . .
C22 C64 H64B 108.871 no . . .
H64A C64 H64B 107.711 no . . .
C13 C65 H65 109.466 no . . .
C33 C65 H65 109.472 no . . .
C75 C65 H65 109.472 no . . .
O1 C66 H66 109.704 no . . .
C13 C66 H66 109.701 no . . .
C75 C66 H66 109.710 no . . .
C20 C67 H67 117.977 no . . .
C46 C67 H67 117.978 no . . .
C50 C68 H68A 113.989 no . . .
C50 C68 H68B 113.994 no . . .
C55 C68 H68A 113.985 no . . .
C55 C68 H68B 113.997 no . . .
H68A C68 H68B 111.185 no . . .
C14 C69 H69 118.344 no . . .
C48 C69 H69 118.340 no . . .
O6 C70 H70 110.512 no . . .
C19 C70 H70 110.517 no . . .
C71 C70 H70 110.516 no . . .
C63 C71 H71A 113.444 no . . .
C63 C71 H71B 113.447 no . . .
C70 C71 H71A 113.440 no . . .
C70 C71 H71B 113.444 no . . .
H71A C71 H71B 110.736 no . . .
C42 C72 H72A 109.464 no . . .
C42 C72 H72B 109.475 no . . .
C42 C72 H72C 109.464 no . . .
H72A C72 H72B 109.479 no . . .
H72A C72 H72C 109.469 no . . .
H72B C72 H72C 109.476 no . . .
C16 C73 H73A 109.468 no . . .
C16 C73 H73B 109.477 no . . .
C16 C73 H73C 109.469 no . . .
H73A C73 H73B 109.480 no . . .
H73A C73 H73C 109.459 no . . .
H73B C73 H73C 109.474 no . . .
C65 C75 H75A 113.838 no . . .
C65 C75 H75B 113.834 no . . .
C66 C75 H75A 113.842 no . . .
C66 C75 H75B 113.840 no . . .
H75A C75 H75B 111.066 no . . .
C51 C76 H76A 109.480 no . . .
C51 C76 H76B 109.470 no . . .
C51 C76 H76C 109.474 no . . .
H76A C76 H76B 109.464 no . . .
H76A C76 H76C 109.472 no . . .
H76B C76 H76C 109.467 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
C51 O1 C66 C13 91.7(12) no . . . .
C51 O1 C66 C75 -161.0(9) no . . . .
C66 O1 C51 C76 178.7(8) no . . . .
C16 O2 C24 C12 96.1(11) no . . . .
C16 O2 C24 C62 -161.0(9) no . . . .
C24 O2 C16 C73 -178.4(8) no . . . .
C42 O6 C70 C19 95.7(11) no . . . .
C42 O6 C70 C71 -160.1(9) no . . . .
C70 O6 C42 C72 -177.5(9) no . . . .
C32 O17 C50 C27 96.6(12) no . . . .
C32 O17 C50 C68 -160.1(9) no . . . .
C50 O17 C32 C15 -176.3(9) no . . . .
C26 C8 C36 C14 -0.3(18) no . . . .
C26 C8 C36 C27 -178.7(10) no . . . .
C36 C8 C26 C48 3.5(18) no . . . .
C18 C10 C30 C23 -3.0(14) no . . . .
C18 C10 C30 C31 178.5(9) no . . . .
C30 C10 C18 C63 -11.6(17) no . . . .
C18 C10 C47 O5 -117.9(12) no . . . .
C47 C10 C18 C63 170.6(10) no . . . .
C30 C10 C47 O5 64.2(14) no . . . .
C47 C10 C30 C23 174.9(9) no . . . .
C47 C10 C30 C31 -3.6(15) no . . . .
C24 C12 C29 C20 109.4(11) no . . . .
C24 C12 C29 C56 -72.4(12) no . . . .
C29 C12 C24 O2 25.9(14) no . . . .
C29 C12 C24 C62 -93.1(9) no . . . .
C24 C12 C38 C39 -141.4(9) no . . . .
C24 C12 C38 C62 -19.1(7) no . . . .
C38 C12 C24 O2 138.7(10) no . . . .
C38 C12 C24 C62 19.7(7) no . . . .
C60 C12 C24 O2 -103.7(12) no . . . .
C60 C12 C24 C62 137.3(10) no . . . .
C29 C12 C38 C39 -26.1(14) no . . . .
C29 C12 C38 C62 96.2(10) no . . . .
C38 C12 C29 C20 13.5(14) no . . . .
C38 C12 C29 C56 -168.3(9) no . . . .
C60 C12 C29 C20 -118.4(11) no . . . .
C60 C12 C29 C56 59.8(13) no . . . .
C60 C12 C38 C39 102.3(12) no . . . .
C60 C12 C38 C62 -135.4(10) no . . . .
C53 C13 C28 C21 -120.0(10) no . . . .
C53 C13 C28 C59 63.3(12) no . . . .
C28 C13 C65 C33 -27.4(14) no . . . .
C28 C13 C65 C75 98.1(9) no . . . .
C65 C13 C28 C21 11.0(14) no . . . .
C65 C13 C28 C59 -165.7(9) no . . . .
C28 C13 C66 O1 27.4(14) no . . . .
C28 C13 C66 C75 -93.6(9) no . . . .
C66 C13 C28 C21 105.9(11) no . . . .
C66 C13 C28 C59 -70.8(12) no . . . .
C53 C13 C65 C33 98.9(13) no . . . .
C53 C13 C65 C75 -135.6(11) no . . . .
C53 C13 C66 O1 -102.7(12) no . . . .
C53 C13 C66 C75 136.3(9) no . . . .
C65 C13 C66 O1 138.4(10) no . . . .
C65 C13 C66 C75 17.4(8) no . . . .
C66 C13 C65 C33 -142.5(10) no . . . .
C66 C13 C65 C75 -17.0(7) no . . . .
C36 C14 C61 C35 173.9(8) no . . . .
C36 C14 C61 C37 -7.2(14) no . . . .
C61 C14 C36 C8 -174.0(9) no . . . .
C61 C14 C36 C27 4.5(14) no . . . .
C36 C14 C69 C48 -2.9(15) no . . . .
C69 C14 C36 C8 -0.0(15) no . . . .
C69 C14 C36 C27 178.5(9) no . . . .
C61 C14 C69 C48 170.5(9) no . . . .
C69 C14 C61 C35 0.5(15) no . . . .
C69 C14 C61 C37 179.5(10) no . . . .
C10 C18 C63 C19 27.1(16) no . . . .
C10 C18 C63 C71 -75.8(15) no . . . .
C23 C19 C63 C18 -27.5(13) no . . . .
C23 C19 C63 C71 94.7(9) no . . . .
C63 C19 C23 C25 -167.9(9) no . . . .
C63 C19 C23 C30 15.6(14) no . . . .
C23 C19 C70 O6 25.4(13) no . . . .
C23 C19 C70 C71 -94.3(9) no . . . .
C70 C19 C23 C25 -73.0(12) no . . . .
C70 C19 C23 C30 110.5(10) no . . . .
C74 C19 C23 C25 59.1(13) no . . . .
C74 C19 C23 C30 -117.4(11) no . . . .
C63 C19 C70 O6 138.9(10) no . . . .
C63 C19 C70 C71 19.1(7) no . . . .
C70 C19 C63 C18 -140.4(9) no . . . .
C70 C19 C63 C71 -18.2(7) no . . . .
C74 C19 C63 C18 103.4(11) no . . . .
C74 C19 C63 C71 -134.3(10) no . . . .
C74 C19 C70 O6 -104.6(11) no . . . .
C74 C19 C70 C71 135.6(9) no . . . .
C22 C20 C29 C12 0.4(15) no . . . .
C22 C20 C29 C56 -177.8(9) no . . . .
C29 C20 C22 C39 -2.0(15) no . . . .
C29 C20 C22 C64 172.1(9) no . . . .
C22 C20 C67 C46 177.3(9) no . . . .
C67 C20 C22 C39 179.3(9) no . . . .
C67 C20 C22 C64 -6.6(15) no . . . .
C29 C20 C67 C46 -1.4(16) no . . . .
C67 C20 C29 C12 179.2(9) no . . . .
C67 C20 C29 C56 1.0(14) no . . . .
C28 C21 C34 C33 -7.2(15) no . . . .
C28 C21 C34 C43 171.0(9) no . . . .
C34 C21 C28 C13 6.0(14) no . . . .
C34 C21 C28 C59 -177.4(8) no . . . .
C28 C21 C45 C58 -2.4(15) no . . . .
C45 C21 C28 C13 -180.0(8) no . . . .
C45 C21 C28 C59 -3.4(15) no . . . .
C34 C21 C45 C58 171.4(9) no . . . .
C45 C21 C34 C33 179.2(9) no . . . .
C45 C21 C34 C43 -2.6(15) no . . . .
C20 C22 C39 C38 -12.9(18) no . . . .
C20 C22 C64 O7 69.8(15) no . . . .
C39 C22 C64 O7 -116.0(12) no . . . .
C64 C22 C39 C38 172.8(11) no . . . .
C19 C23 C25 C49 -173.8(10) no . . . .
C19 C23 C30 C10 -0.6(15) no . . . .
C19 C23 C30 C31 177.9(9) no . . . .
C25 C23 C30 C10 -177.2(9) no . . . .
C25 C23 C30 C31 1.3(15) no . . . .
C30 C23 C25 C49 2.9(16) no . . . .
O2 C24 C62 C38 -140.3(9) no . . . .
C12 C24 C62 C38 -20.0(8) no . . . .
C23 C25 C49 C57 -5.3(18) no . . . .
C8 C26 C48 C69 -6.2(18) no . . . .
C36 C27 C50 O17 24.0(14) no . . . .
C36 C27 C50 C68 -93.7(9) no . . . .
C50 C27 C36 C8 -73.2(13) no . . . .
C50 C27 C36 C14 108.4(11) no . . . .
C54 C27 C36 C8 59.0(13) no . . . .
C54 C27 C36 C14 -119.5(10) no . . . .
C36 C27 C55 C37 -22.8(14) no . . . .
C36 C27 C55 C68 96.4(9) no . . . .
C55 C27 C36 C8 -171.5(9) no . . . .
C55 C27 C36 C14 10.1(14) no . . . .
C54 C27 C50 O17 -105.7(12) no . . . .
C54 C27 C50 C68 136.5(9) no . . . .
C50 C27 C55 C37 -139.9(10) no . . . .
C50 C27 C55 C68 -20.7(7) no . . . .
C55 C27 C50 O17 139.1(10) no . . . .
C55 C27 C50 C68 21.4(7) no . . . .
C54 C27 C55 C37 104.4(11) no . . . .
C54 C27 C55 C68 -136.4(9) no . . . .
C13 C28 C59 C44 -178.3(9) no . . . .
C21 C28 C59 C44 5.0(17) no . . . .
C12 C29 C56 C52 -178.2(10) no . . . .
C20 C29 C56 C52 0.0(17) no . . . .
C10 C30 C31 C57 175.1(9) no . . . .
C23 C30 C31 C57 -3.4(17) no . . . .
C30 C31 C57 C49 1.2(19) no . . . .
C34 C33 C65 C13 30(2) no . . . .
C34 C33 C65 C75 -75.8(18) no . . . .
C65 C33 C34 C21 -12(2) no . . . .
C65 C33 C34 C43 169.4(12) no . . . .
C21 C34 C43 O4 66.7(14) no . . . .
C33 C34 C43 O4 -115.0(13) no . . . .
O3 C35 C61 C14 66.7(13) no . . . .
O3 C35 C61 C37 -112.3(11) no . . . .
C55 C37 C61 C14 -7.5(18) no . . . .
C55 C37 C61 C35 171.4(10) no . . . .
C61 C37 C55 C27 22.9(17) no . . . .
C61 C37 C55 C68 -79.2(14) no . . . .
C12 C38 C39 C22 27.3(17) no . . . .
C12 C38 C62 C24 20.6(8) no . . . .
C39 C38 C62 C24 139.3(10) no . . . .
C62 C38 C39 C22 -76.2(15) no . . . .
C58 C44 C59 C28 -0.7(17) no . . . .
C59 C44 C58 C45 -5.1(17) no . . . .
C21 C45 C58 C44 6.8(17) no . . . .
C52 C46 C67 C20 0.8(18) no . . . .
C67 C46 C52 C56 0.3(17) no . . . .
C26 C48 C69 C14 6.2(19) no . . . .
C25 C49 C57 C31 3.2(19) no . . . .
O17 C50 C68 C55 -142.0(10) no . . . .
C27 C50 C68 C55 -21.2(8) no . . . .
C46 C52 C56 C29 -0.7(18) no . . . .
C27 C55 C68 C50 21.4(8) no . . . .
C37 C55 C68 C50 140.1(9) no . . . .
C18 C63 C71 C70 137.8(10) no . . . .
C19 C63 C71 C70 19.9(8) no . . . .
C13 C65 C75 C66 17.6(8) no . . . .
C33 C65 C75 C66 137.6(11) no . . . .
O1 C66 C75 C65 -141.4(9) no . . . .
C13 C66 C75 C65 -17.8(8) no . . . .
O6 C70 C71 C63 -140.6(9) no . . . .
C19 C70 C71 C63 -19.4(8) 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
O1 C28 3.014(14) no . .
O1 C53 3.540(16) no . .
O1 C59 3.108(15) no . .
O1 C65 3.404(14) no . .
O2 C29 2.993(14) no . .
O2 C38 3.413(14) no . .
O2 C56 3.135(15) no . .
O2 C60 3.529(16) no . .
O3 C14 3.093(14) no . .
O3 C37 3.393(14) no . .
O3 C69 3.137(15) no . .
O4 C21 3.120(14) no . .
O4 C33 3.433(15) no . .
O4 C45 3.117(14) no . .
O5 C18 3.436(15) no . .
O5 C30 3.130(14) no . .
O5 C31 3.128(16) no . .
O6 C23 2.932(14) no . .
O6 C25 3.072(16) no . .
O6 C63 3.413(14) no . .
O6 C74 3.546(16) no . .
O7 C20 3.143(13) no . .
O7 C39 3.434(15) no . .
O7 C67 3.158(15) no . .
O17 C8 3.160(15) no . .
O17 C36 2.984(14) no . .
O17 C54 3.544(16) no . .
O17 C55 3.425(13) no . .
N9 C28 3.441(17) no . .
N11 C36 3.465(17) no . .
N41 C23 3.418(18) no . .
N41 C63 3.587(18) no . .
N77 C29 3.481(17) no . .
C8 C50 3.307(18) no . .
C8 C54 2.989(18) no . .
C8 C69 2.711(19) no . .
C10 C19 2.961(15) no . .
C10 C71 3.354(18) no . .
C12 C16 3.410(17) no . .
C12 C22 2.970(16) no . .
C13 C34 2.977(16) no . .
C13 C51 3.386(17) no . .
C14 C26 2.823(16) no . .
C14 C54 3.595(17) no . .
C14 C55 2.927(16) no . .
C14 C68 3.551(18) no . .
C16 C56 3.58(2) no . .
C18 C23 2.872(15) no . .
C18 C70 3.466(16) no . .
C18 C74 3.512(17) no . .
C19 C42 3.473(16) no . .
C20 C38 2.915(16) no . .
C20 C52 2.832(14) no . .
C20 C60 3.542(16) no . .
C20 C62 3.542(17) no . .
C21 C44 2.835(16) no . .
C21 C53 3.567(17) no . .
C21 C65 2.902(17) no . .
C21 C75 3.557(19) no . .
C22 C62 3.360(18) no . .
C23 C57 2.793(19) no . .
C23 C71 3.039(19) no . .
C24 C39 3.485(16) no . .
C24 C56 3.329(18) no . .
C25 C31 2.77(2) no . .
C25 C42 3.51(2) no . .
C25 C70 3.260(18) no . .
C25 C74 2.999(19) no . .
C27 C32 3.466(17) no . .
C27 C61 2.956(15) no . .
C28 C33 2.862(15) no . .
C28 C58 2.746(18) no . .
C28 C75 3.137(18) no . .
C29 C39 2.887(15) no . .
C29 C46 2.79(2) no . .
C29 C62 3.085(18) no . .
C30 C49 2.790(15) no . .
C30 C63 2.934(16) no . .
C30 C71 3.560(18) no . .
C30 C74 3.585(17) no . .
C31 C47 2.945(18) no . .
C33 C53 3.496(18) no . .
C33 C66 3.436(17) no . .
C34 C75 3.368(19) no . .
C35 C69 2.926(17) no . .
C36 C37 2.895(15) no . .
C36 C48 2.780(19) no . .
C36 C68 3.097(18) no . .
C37 C50 3.461(16) no . .
C37 C54 3.521(17) no . .
C39 C60 3.530(18) no . .
C43 C45 2.921(17) no . .
C45 C59 2.728(18) no . .
C51 C59 3.501(19) no . .
C53 C59 3.017(18) no . .
C53 C75 3.47(2) no . .
C54 C68 3.47(2) no . .
C56 C60 3.014(18) no . .
C56 C67 2.706(19) no . .
C59 C66 3.277(18) no . .
C60 C62 3.444(19) no . .
C61 C68 3.332(18) no . .
C64 C67 2.949(18) no . .
C71 C74 3.44(2) no . .
O1 O5 2.883(13) no . 1_655
O1 C47 3.561(16) no . 1_655
O2 O3 2.849(13) no . 1_455
O2 C35 3.571(16) no . 1_455
O3 O2 2.849(13) no . 1_655
O3 C24 3.591(16) no . 1_655
O3 C50 3.341(15) no . 1_655
O3 C62 3.363(16) no . 1_655
O3 C68 3.515(17) no . 1_655
O4 O6 2.865(13) no . .
O4 C66 3.341(15) no . 1_455
O4 C70 3.599(15) no . .
O4 C71 3.368(17) no . .
O4 C75 3.466(18) no . 1_455
O5 O1 2.883(13) no . 1_455
O5 C63 3.589(15) no . 1_455
O5 C70 3.338(15) no . 1_455
O5 C71 3.463(17) no . 1_455
O5 C75 3.399(17) no . 1_455
O6 O4 2.865(13) no . .
O7 O17 2.859(13) no . .
O7 C24 3.342(14) no . 1_655
O7 C62 3.475(17) no . 1_655
O7 C68 3.361(16) no . .
O17 O7 2.859(13) no . .
C10 C52 3.541(16) no . .
C20 C49 3.540(15) no . 1_565
C22 C49 3.469(16) no . 1_565
C24 O3 3.591(16) no . 1_455
C24 O7 3.342(14) no . 1_455
C26 C34 3.495(16) no . 1_564
C30 C52 3.600(15) no . .
C34 C26 3.495(16) no . 1_546
C35 O2 3.571(16) no . 1_655
C44 C61 3.533(16) no . 1_556
C47 O1 3.561(16) no . 1_455
C49 C20 3.540(15) no . 1_545
C49 C22 3.469(16) no . 1_545
C49 C64 3.60(2) no . 1_545
C50 O3 3.341(15) no . 1_455
C52 C10 3.541(16) no . .
C52 C30 3.600(15) no . .
C61 C44 3.533(16) no . 1_554
C62 O3 3.363(16) no . 1_455
C62 O7 3.475(17) no . 1_455
C63 O5 3.589(15) no . 1_655
C64 C49 3.60(2) no . 1_565
C66 O4 3.341(15) no . 1_655
C68 O3 3.515(17) no . 1_455
C68 O7 3.361(16) no . .
C70 O4 3.599(15) no . .
C70 O5 3.338(15) no . 1_655
C71 O4 3.368(17) no . .
C71 O5 3.463(17) no . 1_655
C75 O4 3.466(18) no . 1_655
C75 O5 3.399(17) no . 1_655
O1 H59 2.8183 no . .
O1 H75A 3.0534 no . .
O1 H75B 2.6073 no . .
O1 H76A 3.2150 no . .
O1 H76B 2.5986 no . .
O1 H76C 2.5986 no . .
O2 H56 2.8806 no . .
O2 H62A 3.0379 no . .
O2 H62B 2.5824 no . .
O2 H73A 3.2180 no . .
O2 H73B 2.5820 no . .
O2 H73C 2.5821 no . .
O3 H37 3.5483 no . .
O3 H69 2.5557 no . .
O4 H45 2.5209 no . .
O5 H18 3.5995 no . .
O5 H31 2.5401 no . .
O6 H25 2.8190 no . .
O6 H71A 3.0146 no . .
O6 H71B 2.5642 no . .
O6 H72A 3.2022 no . .
O6 H72B 2.5976 no . .
O6 H72C 2.5975 no . .
O7 H67 2.5740 no . .
O17 H8 2.9272 no . .
O17 H15A 3.2092 no . .
O17 H15B 2.5718 no . .
O17 H15C 2.5718 no . .
O17 H68A 3.0531 no . .
O17 H68B 2.6066 no . .
N9 H59 3.4891 no . .
N9 H65 3.4821 no . .
N9 H66 3.4646 no . .
N11 H8 3.4607 no . .
N11 H50 3.4699 no . .
N11 H55 3.4380 no . .
N41 H25 3.5261 no . .
N41 H63 3.4346 no . .
N41 H70 3.4876 no . .
N77 H24 3.4996 no . .
N77 H38 3.4538 no . .
N77 H56 3.5155 no . .
C8 H32A 3.2155 no . .
C8 H48 3.1971 no . .
C10 H31 2.6540 no . .
C10 H63 3.2110 no . .
C10 H71B 3.1622 no . .
C12 H16B 3.1778 no . .
C12 H39 3.3995 no . .
C12 H56 2.6429 no . .
C12 H62A 2.9994 no . .
C12 H62B 2.6853 no . .
C13 H33 3.3674 no . .
C13 H51B 3.1620 no . .
C13 H59 2.6215 no . .
C13 H75A 3.0030 no . .
C13 H75B 2.7327 no . .
C14 H8 3.2649 no . .
C14 H35A 3.3257 no . .
C14 H35B 2.6819 no . .
C14 H37 3.2775 no . .
C14 H48 3.2519 no . .
C14 H68B 3.2949 no . .
C15 H8 3.5833 no . .
C16 H24 2.4324 no . .
C16 H56 2.9595 no . .
C18 H47A 2.4252 no . .
C18 H47B 3.0101 no . .
C18 H71A 3.1898 no . .
C18 H71B 2.7357 no . .
C19 H18 3.3811 no . .
C19 H25 2.6473 no . .
C19 H42A 3.2286 no . .
C19 H71A 3.0048 no . .
C19 H71B 2.7002 no . .
C20 H39 3.2835 no . .
C20 H46 3.2925 no . .
C20 H56 3.2491 no . .
C20 H62B 3.3017 no . .
C20 H64A 3.3190 no . .
C20 H64B 2.7061 no . .
C21 H33 3.2575 no . .
C21 H43A 3.3233 no . .
C21 H43B 2.6988 no . .
C21 H58 3.2408 no . .
C21 H59 3.2453 no . .
C21 H75B 3.3415 no . .
C22 H38 3.2484 no . .
C22 H62B 3.1568 no . .
C22 H67 2.6350 no . .
C23 H31 3.2740 no . .
C23 H42A 3.5541 no . .
C23 H49 3.2595 no . .
C23 H63 3.3705 no . .
C23 H70 3.3958 no . .
C23 H71B 3.0745 no . .
C24 H16A 2.5939 no . .
C24 H16B 2.5722 no . .
C24 H38 2.6209 no . .
C24 H56 3.1880 no . .
C25 H42A 3.0901 no . .
C25 H57 3.2055 no . .
C25 H72C 3.5330 no . .
C26 H69 3.2257 no . .
C27 H8 2.6056 no . .
C27 H32A 3.2442 no . .
C27 H37 3.3976 no . .
C27 H68A 3.0196 no . .
C27 H68B 2.6954 no . .
C28 H44 3.2548 no . .
C28 H45 3.2128 no . .
C28 H51B 3.5235 no . .
C28 H65 3.4074 no . .
C28 H66 3.4577 no . .
C28 H75B 3.1806 no . .
C29 H16B 3.5888 no . .
C29 H24 3.4720 no . .
C29 H38 3.4037 no . .
C29 H52 3.2475 no . .
C29 H62B 3.0992 no . .
C29 H67 3.2107 no . .
C30 H18 3.2798 no . .
C30 H25 3.3124 no . .
C30 H47A 3.3312 no . .
C30 H47B 2.7262 no . .
C30 H57 3.2444 no . .
C30 H71B 3.3197 no . .
C31 H47B 2.8694 no . .
C31 H49 3.2189 no . .
C32 H8 3.0374 no . .
C32 H50 2.5148 no . .
C33 H43A 2.4690 no . .
C33 H43B 3.0459 no . .
C33 H75A 3.2037 no . .
C33 H75B 2.7635 no . .
C34 H45 2.6633 no . .
C34 H65 3.1880 no . .
C34 H75B 3.2031 no . .
C35 H37 2.5657 no . .
C35 H69 2.5810 no . .
C36 H26 3.2292 no . .
C36 H50 3.4340 no . .
C36 H55 3.3931 no . .
C36 H68B 3.1147 no . .
C36 H69 3.2475 no . .
C37 H35A 2.4923 no . .
C37 H35B 3.0653 no . .
C37 H68A 3.1704 no . .
C37 H68B 2.7182 no . .
C38 H24 2.6297 no . .
C39 H62A 3.1830 no . .
C39 H62B 2.7353 no . .
C39 H64A 2.4449 no . .
C39 H64B 3.0599 no . .
C42 H25 2.8927 no . .
C42 H70 2.4937 no . .
C43 H33 2.5526 no . .
C43 H45 2.5812 no . .
C44 H45 3.2451 no . .
C45 H43B 2.7978 no . .
C45 H44 3.2621 no . .
C46 H56 3.2039 no . .
C47 H18 2.5220 no . .
C47 H31 2.6129 no . .
C48 H8 3.1819 no . .
C49 H31 3.1981 no . .
C50 H8 3.1831 no . .
C50 H32A 2.6227 no . .
C50 H32B 2.6710 no . .
C50 H55 2.6191 no . .
C51 H59 2.8556 no . .
C51 H66 2.4728 no . .
C52 H67 3.2383 no . .
C53 H51B 3.3322 no . .
C53 H59 2.8647 no . .
C53 H65 2.6694 no . .
C53 H66 2.6518 no . .
C54 H8 2.8182 no . .
C54 H32A 3.3882 no . .
C54 H50 2.6478 no . .
C54 H55 2.6238 no . .
C55 H50 2.6155 no . .
C56 H16B 3.1505 no . .
C56 H46 3.2115 no . .
C56 H73C 3.5761 no . .
C57 H25 3.1881 no . .
C58 H59 3.2080 no . .
C59 H51B 3.0172 no . .
C59 H58 3.2105 no . .
C60 H16B 3.2921 no . .
C60 H24 2.6799 no . .
C60 H38 2.6566 no . .
C60 H56 2.8490 no . .
C61 H55 3.1927 no . .
C61 H68B 3.1422 no . .
C61 H69 2.6815 no . .
C62 H39 3.1992 no . .
C63 H70 2.6353 no . .
C64 H39 2.5572 no . .
C64 H67 2.5957 no . .
C65 H66 2.6069 no . .
C66 H51A 2.5947 no . .
C66 H51B 2.6117 no . .
C66 H59 3.1211 no . .
C66 H65 2.6008 no . .
C67 H52 3.2524 no . .
C67 H64B 2.8262 no . .
C68 H37 3.1525 no . .
C69 H26 3.2482 no . .
C69 H35B 2.7819 no . .
C70 H25 3.1433 no . .
C70 H42A 2.5963 no . .
C70 H42B 2.6279 no . .
C70 H63 2.6387 no . .
C71 H18 3.1921 no . .
C72 H25 3.4221 no . .
C73 H56 3.5259 no . .
C74 H25 2.8964 no . .
C74 H42A 3.3837 no . .
C74 H63 2.6470 no . .
C74 H70 2.6823 no . .
C75 H33 3.1971 no . .
C76 H59 3.5293 no . .
H8 H15C 3.1300 no . .
H8 H26 2.2844 no . .
H8 H32A 2.4604 no . .
H15A H32A 2.2444 no . .
H15A H32B 2.2444 no . .
H15B H32A 2.7475 no . .
H15B H32B 2.2560 no . .
H15C H32A 2.2559 no . .
H15C H32B 2.7475 no . .
H16A H24 2.3070 no . .
H16A H73A 2.3367 no . .
H16A H73B 2.3412 no . .
H16A H73C 2.8190 no . .
H16B H24 2.5934 no . .
H16B H56 2.3802 no . .
H16B H73A 2.3367 no . .
H16B H73B 2.8189 no . .
H16B H73C 2.3412 no . .
H18 H47A 2.1701 no . .
H18 H47B 3.1364 no . .
H18 H63 2.2619 no . .
H18 H71A 3.5474 no . .
H18 H71B 3.3463 no . .
H24 H38 2.7100 no . .
H24 H62A 2.2835 no . .
H24 H62B 2.8524 no . .
H25 H42A 2.3154 no . .
H25 H49 2.3363 no . .
H25 H72C 2.9836 no . .
H26 H48 2.3154 no . .
H31 H47A 3.5812 no . .
H31 H47B 2.4480 no . .
H31 H57 2.3632 no . .
H32A H50 2.6475 no . .
H32B H50 2.4137 no . .
H33 H43A 2.2287 no . .
H33 H43B 3.1918 no . .
H33 H65 2.2276 no . .
H33 H75A 3.5623 no . .
H33 H75B 3.3763 no . .
H35A H37 2.2514 no . .
H35A H69 3.5440 no . .
H35B H37 3.2280 no . .
H35B H69 2.3416 no . .
H37 H55 2.2816 no . .
H37 H68A 3.4992 no . .
H37 H68B 3.3046 no . .
H38 H39 2.2888 no . .
H38 H62A 2.3285 no . .
H38 H62B 2.8902 no . .
H39 H62A 3.5471 no . .
H39 H62B 3.3537 no . .
H39 H64A 2.2036 no . .
H39 H64B 3.2086 no . .
H42A H70 2.6233 no . .
H42A H72A 2.1753 no . .
H42A H72B 2.6990 no . .
H42A H72C 2.1988 no . .
H42B H70 2.3611 no . .
H42B H72A 2.1753 no . .
H42B H72B 2.1988 no . .
H42B H72C 2.6989 no . .
H43A H45 3.5465 no . .
H43B H45 2.3733 no . .
H44 H58 2.3416 no . .
H44 H59 2.3238 no . .
H45 H58 2.2974 no . .
H46 H52 2.3647 no . .
H46 H67 2.3172 no . .
H48 H69 2.3311 no . .
H49 H57 2.2029 no . .
H50 H55 2.6966 no . .
H50 H68A 2.3256 no . .
H50 H68B 2.8871 no . .
H51A H66 2.3118 no . .
H51A H76A 2.3197 no . .
H51A H76B 2.3292 no . .
H51A H76C 2.8083 no . .
H51B H59 2.2207 no . .
H51B H66 2.6793 no . .
H51B H76A 2.3198 no . .
H51B H76B 2.8083 no . .
H51B H76C 2.3292 no . .
H52 H56 2.2512 no . .
H55 H68A 2.3777 no . .
H55 H68B 2.9287 no . .
H56 H73C 3.0823 no . .
H59 H76C 3.1635 no . .
H63 H70 2.7297 no . .
H63 H71A 2.3397 no . .
H63 H71B 2.8984 no . .
H64A H67 3.5612 no . .
H64B H67 2.3728 no . .
H65 H66 2.6935 no . .
H65 H75A 2.3087 no . .
H65 H75B 2.8778 no . .
H66 H75A 2.2745 no . .
H66 H75B 2.8493 no . .
H70 H71A 2.2597 no . .
H70 H71B 2.8345 no . .
O1 H71B 3.4297 no . 1_655
O2 H68B 3.3943 no . 1_455
O3 H15A 2.8001 no . 1_645
O3 H50 2.5324 no . 1_655
O3 H55 2.9959 no . 1_655
O3 H62A 3.5917 no . 1_655
O3 H62B 2.7283 no . 1_655
O3 H68A 3.0531 no . 1_655
O3 H73B 3.3601 no . 1_655
O4 H65 2.9769 no . 1_455
O4 H66 2.5396 no . 1_455
O4 H71A 3.5983 no . .
O4 H71B 2.7235 no . .
O4 H72B 3.4472 no . .
O4 H75A 2.9726 no . 1_455
O4 H76A 2.7765 no . 1_445
O5 H63 2.9410 no . 1_455
O5 H70 2.5442 no . 1_455
O5 H71A 2.9890 no . 1_455
O5 H72A 2.7516 no . 1_465
O5 H75B 2.7464 no . 1_455
O5 H76B 3.3707 no . 1_455
O6 H75B 3.4054 no . .
O7 H15B 3.3672 no . .
O7 H24 2.5491 no . 1_655
O7 H38 2.9449 no . 1_655
O7 H62A 3.0016 no . 1_655
O7 H68A 3.5933 no . .
O7 H68B 2.7311 no . .
O7 H73A 2.7610 no . 1_665
O17 H62B 3.4097 no . .
N9 H8 2.9549 no . 1_646
N9 H32A 2.9787 no . 1_646
N9 H35B 3.5092 no . 1_556
N9 H43B 3.5323 no . 1_655
N9 H45 3.0656 no . 1_655
N9 H48 3.0578 no . 1_546
N9 H55 3.1198 no . 1_656
N11 H35B 3.4766 no . 1_455
N11 H43B 3.5454 no . 1_564
N11 H51B 2.8700 no . 1_454
N11 H58 3.0889 no . 1_554
N11 H59 2.9051 no . 1_454
N11 H65 3.1893 no . 1_464
N11 H69 3.0407 no . 1_455
N41 H16B 2.9334 no . 1_655
N41 H31 3.0453 no . 1_655
N41 H38 3.1822 no . 1_645
N41 H46 3.0404 no . .
N41 H47B 3.5752 no . 1_655
N41 H56 2.9217 no . 1_655
N41 H64B 3.4994 no . 1_545
N77 H25 2.8842 no . 1_465
N77 H42A 2.9254 no . 1_465
N77 H47B 3.5130 no . .
N77 H57 3.0717 no . 1_565
N77 H63 3.1580 no . 1_455
N77 H64B 3.5079 no . 1_455
N77 H67 3.0075 no . 1_455
C8 H37 3.5975 no . 1_565
C8 H43B 2.8360 no . 1_564
C10 H52 3.4362 no . .
C10 H76B 3.5831 no . 1_455
C14 H44 3.1530 no . 1_554
C14 H62A 3.3480 no . 1_655
C15 H37 3.5979 no . 1_565
C15 H55 3.2430 no . 1_565
C15 H68A 3.2939 no . 1_565
C15 H73C 3.5593 no . 1_565
C16 H46 3.1538 no . 1_455
C16 H67 3.5423 no . 1_455
C16 H68B 3.4541 no . 1_455
C18 H49 3.3193 no . 1_565
C18 H51A 3.5788 no . 1_455
C18 H72C 3.1943 no . 1_565
C18 H76B 3.2408 no . 1_455
C20 H49 2.9831 no . 1_565
C20 H68A 3.3861 no . .
C21 H26 3.1411 no . 1_546
C21 H71A 3.3530 no . .
C22 H49 3.2830 no . 1_565
C23 H64B 3.5222 no . 1_545
C24 H67 3.2304 no . 1_455
C24 H68B 3.1317 no . 1_455
C25 H18 3.5527 no . 1_545
C25 H64B 2.8385 no . 1_545
C26 H35A 3.1180 no . 1_565
C26 H37 3.1265 no . 1_565
C26 H43B 2.9680 no . 1_564
C28 H26 3.5626 no . 1_546
C28 H35B 3.5788 no . 1_556
C29 H47B 3.5388 no . .
C29 H49 3.4562 no . 1_565
C30 H52 3.1151 no . .
C30 H75A 3.3807 no . 1_455
C31 H42B 3.4309 no . 1_455
C31 H52 3.2191 no . .
C31 H70 3.1642 no . 1_455
C31 H75A 3.3930 no . 1_455
C31 H75B 3.5581 no . 1_455
C32 H48 3.3390 no . 1_455
C32 H62B 3.4854 no . .
C32 H69 3.5463 no . 1_455
C33 H42B 3.4593 no . .
C33 H44 3.1721 no . 1_545
C33 H48 3.5824 no . 1_546
C33 H72B 3.3967 no . .
C33 H76C 3.3072 no . 1_545
C34 H26 3.4169 no . 1_546
C34 H44 3.5589 no . 1_545
C35 H15A 3.5401 no . 1_645
C35 H26 3.2948 no . 1_545
C35 H50 3.5215 no . 1_655
C35 H73B 3.3225 no . 1_655
C36 H43B 3.5415 no . 1_564
C37 H15C 3.2431 no . 1_545
C37 H16A 3.4736 no . 1_655
C37 H26 3.2024 no . 1_545
C37 H73B 3.3538 no . 1_655
C38 H73A 3.4322 no . 1_565
C38 H73C 3.1791 no . 1_565
C39 H15B 3.3396 no . .
C39 H32B 3.4312 no . .
C39 H52 3.1504 no . 1_565
C39 H73C 3.2198 no . 1_565
C42 H57 3.2994 no . 1_655
C42 H75B 3.4736 no . .
C43 H44 3.2394 no . 1_545
C43 H66 3.5968 no . 1_455
C43 H72B 3.4071 no . .
C43 H76A 3.5686 no . 1_445
C44 H33 3.0688 no . 1_565
C44 H35B 3.0609 no . 1_556
C44 H43A 3.0675 no . 1_565
C45 H26 3.2453 no . 1_546
C45 H51A 3.2849 no . 1_455
C45 H66 3.1466 no . 1_455
C45 H71A 3.3827 no . .
C45 H71B 3.5919 no . .
C46 H16A 3.2165 no . 1_655
C46 H16B 3.2050 no . 1_655
C46 H64A 3.3703 no . 1_545
C47 H49 3.3206 no . 1_565
C47 H72A 3.4719 no . 1_465
C47 H76B 3.2268 no . 1_455
C48 H32A 3.2661 no . 1_655
C48 H32B 3.3478 no . 1_655
C48 H35A 3.4353 no . 1_565
C49 H18 3.1624 no . 1_545
C49 H47A 3.1165 no . 1_545
C49 H64B 2.9555 no . 1_545
C50 H62B 3.1860 no . .
C50 H69 3.1968 no . 1_455
C51 H45 3.5405 no . 1_655
C51 H58 3.2860 no . 1_655
C51 H71B 3.5338 no . 1_655
C52 H15B 3.5874 no . 1_545
C52 H39 3.0434 no . 1_545
C52 H47B 3.0221 no . .
C52 H64A 3.0611 no . 1_545
C53 H45 3.0548 no . 1_655
C53 H48 3.0861 no . 1_546
C54 H58 3.1199 no . 1_554
C54 H69 3.0538 no . 1_455
C55 H15A 3.4750 no . 1_545
C55 H15C 3.1976 no . 1_545
C56 H39 3.5168 no . 1_545
C56 H47B 2.8778 no . .
C57 H42A 3.3252 no . 1_455
C57 H42B 3.3573 no . 1_455
C57 H47A 3.3972 no . 1_545
C58 H43A 3.4380 no . 1_565
C58 H51A 3.2036 no . 1_455
C58 H51B 3.3812 no . 1_455
C59 H33 3.5520 no . 1_565
C59 H35B 2.9310 no . 1_556
C60 H47B 3.5924 no . .
C60 H57 3.1354 no . 1_565
C60 H67 3.0376 no . 1_455
C61 H26 3.5781 no . 1_545
C61 H44 3.4624 no . 1_554
C62 H32B 3.1949 no . .
C62 H50 3.4543 no . .
C62 H68B 3.5660 no . 1_455
C62 H73A 3.5220 no . 1_565
C62 H73C 3.5136 no . 1_565
C63 H72A 3.4729 no . 1_565
C63 H72C 3.1227 no . 1_565
C64 H15B 3.3354 no . .
C64 H49 3.5981 no . 1_565
C64 H52 3.2608 no . 1_565
C64 H73A 3.5654 no . 1_665
C65 H76A 3.4506 no . 1_545
C65 H76C 3.2205 no . 1_545
C66 H45 3.2012 no . 1_655
C66 H71B 3.2068 no . 1_655
C67 H16A 3.3416 no . 1_655
C67 H16B 3.5901 no . 1_655
C67 H24 3.1550 no . 1_655
C67 H49 3.1416 no . 1_565
C67 H68A 3.3834 no . .
C68 H15A 3.5503 no . 1_545
C68 H15C 3.5162 no . 1_545
C68 H16A 3.1625 no . 1_655
C68 H24 3.3831 no . 1_655
C69 H32B 3.3959 no . 1_655
C69 H44 3.2284 no . 1_554
C69 H50 3.1481 no . 1_655
C69 H62A 3.4018 no . 1_655
C70 H31 3.2246 no . 1_655
C70 H75B 3.1583 no . .
C71 H51A 3.2893 no . 1_455
C71 H66 3.4638 no . 1_455
C71 H72C 3.5186 no . 1_565
C72 H18 3.5771 no . 1_545
C72 H63 3.1634 no . 1_545
C72 H71A 3.3412 no . 1_545
C72 H76C 3.4953 no . 1_545
C73 H15C 3.5961 no . 1_445
C73 H37 3.5863 no . 1_455
C73 H38 3.2098 no . 1_545
C73 H39 3.5946 no . 1_545
C73 H62A 3.2869 no . 1_545
C74 H31 3.0511 no . 1_655
C74 H46 3.1386 no . .
C74 H64B 3.5898 no . 1_545
C75 H42B 3.1893 no . .
C75 H70 3.4104 no . .
C75 H76A 3.5106 no . 1_545
C75 H76C 3.4821 no . 1_545
C76 H18 3.5536 no . 1_655
C76 H47A 3.4404 no . 1_655
C76 H65 3.2284 no . 1_565
C76 H75A 3.2735 no . 1_565
H8 N9 2.9549 no . 1_464
H8 H37 3.3627 no . 1_565
H8 H43B 2.7785 no . 1_564
H15A O3 2.8001 no . 1_465
H15A C35 3.5401 no . 1_465
H15A C55 3.4750 no . 1_565
H15A C68 3.5503 no . 1_565
H15A H35A 3.2447 no . 1_465
H15A H55 2.8187 no . 1_565
H15A H68A 2.8734 no . 1_565
H15A H73B 3.4676 no . 1_565
H15A H73C 3.1913 no . 1_565
H15B O7 3.3672 no . .
H15B C39 3.3396 no . .
H15B C52 3.5874 no . 1_565
H15B C64 3.3354 no . .
H15B H16A 3.4686 no . 1_665
H15B H39 2.8191 no . .
H15B H52 3.5399 no . 1_565
H15B H64A 2.7380 no . .
H15B H68A 3.4062 no . 1_565
H15B H73A 3.4899 no . 1_665
H15B H73C 3.2800 no . 1_565
H15C C37 3.2431 no . 1_565
H15C C55 3.1976 no . 1_565
H15C C68 3.5162 no . 1_565
H15C C73 3.5961 no . 1_665
H15C H16A 3.1677 no . 1_665
H15C H37 2.6866 no . 1_565
H15C H55 2.7879 no . 1_565
H15C H68A 3.0790 no . 1_565
H15C H73A 3.2420 no . 1_665
H15C H73B 3.2998 no . 1_665
H16A C37 3.4736 no . 1_455
H16A C46 3.2165 no . 1_455
H16A C67 3.3416 no . 1_455
H16A C68 3.1625 no . 1_455
H16A H15B 3.4686 no . 1_445
H16A H15C 3.1677 no . 1_445
H16A H37 3.3692 no . 1_455
H16A H46 2.9117 no . 1_455
H16A H67 3.1011 no . 1_455
H16A H68A 3.0093 no . 1_455
H16A H68B 2.7093 no . 1_455
H16B N41 2.9334 no . 1_455
H16B C46 3.2050 no . 1_455
H16B C67 3.5901 no . 1_455
H16B H46 2.5181 no . 1_455
H16B H67 3.2299 no . 1_455
H18 C25 3.5527 no . 1_565
H18 C49 3.1624 no . 1_565
H18 C72 3.5771 no . 1_565
H18 C76 3.5536 no . 1_455
H18 H25 3.2756 no . 1_565
H18 H49 2.5741 no . 1_565
H18 H51A 3.5121 no . 1_455
H18 H72C 2.6553 no . 1_565
H18 H76B 2.7048 no . 1_455
H24 O7 2.5491 no . 1_455
H24 C67 3.1550 no . 1_455
H24 C68 3.3831 no . 1_455
H24 H64B 3.5863 no . 1_455
H24 H67 2.3745 no . 1_455
H24 H68A 3.5931 no . 1_455
H24 H68B 2.4712 no . 1_455
H25 N77 2.8842 no . 1_645
H25 H18 3.2756 no . 1_545
H25 H64B 2.8596 no . 1_545
H26 C21 3.1411 no . 1_564
H26 C28 3.5626 no . 1_564
H26 C34 3.4169 no . 1_564
H26 C35 3.2948 no . 1_565
H26 C37 3.2024 no . 1_565
H26 C45 3.2453 no . 1_564
H26 C61 3.5781 no . 1_565
H26 H35A 2.4913 no . 1_565
H26 H35B 3.5053 no . 1_565
H26 H37 2.4592 no . 1_565
H26 H43B 3.0582 no . 1_564
H26 H45 3.5023 no . 1_564
H26 H73B 3.5334 no . 1_665
H31 N41 3.0453 no . 1_455
H31 C70 3.2246 no . 1_455
H31 C74 3.0511 no . 1_455
H31 H42A 3.2738 no . 1_455
H31 H42B 3.1592 no . 1_455
H31 H52 3.4589 no . .
H31 H70 2.3633 no . 1_455
H31 H75A 3.5261 no . 1_455
H31 H75B 3.2605 no . 1_455
H32A N9 2.9787 no . 1_464
H32A C48 3.2661 no . 1_455
H32A H48 2.6532 no . 1_455
H32A H69 3.2247 no . 1_455
H32B C39 3.4312 no . .
H32B C48 3.3478 no . 1_455
H32B C62 3.1949 no . .
H32B C69 3.3959 no . 1_455
H32B H39 3.3618 no . .
H32B H48 3.1312 no . 1_455
H32B H62A 3.0533 no . .
H32B H62B 2.7410 no . .
H32B H69 3.1247 no . 1_455
H32B H73B 3.4374 no . 1_565
H32B H73C 3.0828 no . 1_565
H33 C44 3.0688 no . 1_545
H33 C59 3.5520 no . 1_545
H33 H42B 3.4143 no . .
H33 H44 2.3920 no . 1_545
H33 H59 3.2970 no . 1_545
H33 H72B 2.8980 no . .
H33 H76C 2.7974 no . 1_545
H35A C26 3.1180 no . 1_545
H35A C48 3.4353 no . 1_545
H35A H15A 3.2447 no . 1_645
H35A H26 2.4913 no . 1_545
H35A H48 3.1614 no . 1_545
H35A H73B 2.7259 no . 1_655
H35B N9 3.5092 no . 1_554
H35B N11 3.4766 no . 1_655
H35B C28 3.5788 no . 1_554
H35B C44 3.0609 no . 1_554
H35B C59 2.9310 no . 1_554
H35B H26 3.5053 no . 1_545
H35B H44 3.1530 no . 1_554
H35B H50 3.4671 no . 1_655
H35B H55 3.4230 no . 1_655
H35B H59 2.9324 no . 1_554
H37 C8 3.5975 no . 1_545
H37 C15 3.5979 no . 1_545
H37 C26 3.1265 no . 1_545
H37 C73 3.5863 no . 1_655
H37 H8 3.3627 no . 1_545
H37 H15C 2.6866 no . 1_545
H37 H16A 3.3692 no . 1_655
H37 H26 2.4592 no . 1_545
H37 H73B 2.7892 no . 1_655
H38 O7 2.9449 no . 1_455
H38 N41 3.1822 no . 1_465
H38 C73 3.2098 no . 1_565
H38 H64B 3.4720 no . 1_455
H38 H73A 2.7700 no . 1_565
H38 H73C 2.7738 no . 1_565
H39 C52 3.0434 no . 1_565
H39 C56 3.5168 no . 1_565
H39 C73 3.5946 no . 1_565
H39 H15B 2.8191 no . .
H39 H32B 3.3618 no . .
H39 H52 2.3823 no . 1_565
H39 H56 3.2744 no . 1_565
H39 H73C 2.6920 no . 1_565
H42A N77 2.9254 no . 1_645
H42A C57 3.3252 no . 1_655
H42A H31 3.2738 no . 1_655
H42A H57 2.6506 no . 1_655
H42B C31 3.4309 no . 1_655
H42B C33 3.4593 no . .
H42B C57 3.3573 no . 1_655
H42B C75 3.1893 no . .
H42B H31 3.1592 no . 1_655
H42B H33 3.4143 no . .
H42B H57 3.0445 no . 1_655
H42B H75A 3.0942 no . .
H42B H75B 2.7112 no . .
H42B H76B 3.5902 no . 1_545
H42B H76C 3.0445 no . 1_545
H43A C44 3.0675 no . 1_545
H43A C58 3.4380 no . 1_545
H43A H44 2.4300 no . 1_545
H43A H58 3.1713 no . 1_545
H43A H72B 2.8162 no . .
H43A H76A 3.2967 no . 1_445
H43B N9 3.5323 no . 1_455
H43B N11 3.5454 no . 1_546
H43B C8 2.8360 no . 1_546
H43B C26 2.9680 no . 1_546
H43B C36 3.5415 no . 1_546
H43B H8 2.7785 no . 1_546
H43B H26 3.0582 no . 1_546
H43B H44 3.4479 no . 1_545
H43B H65 3.5160 no . 1_455
H43B H66 3.5657 no . 1_455
H44 C14 3.1530 no . 1_556
H44 C33 3.1721 no . 1_565
H44 C34 3.5589 no . 1_565
H44 C43 3.2394 no . 1_565
H44 C61 3.4624 no . 1_556
H44 C69 3.2284 no . 1_556
H44 H33 2.3920 no . 1_565
H44 H35B 3.1530 no . 1_556
H44 H43A 2.4300 no . 1_565
H44 H43B 3.4479 no . 1_565
H44 H69 3.4902 no . 1_556
H44 H72B 3.5761 no . 1_565
H45 N9 3.0656 no . 1_455
H45 C51 3.5405 no . 1_455
H45 C53 3.0548 no . 1_455
H45 C66 3.2012 no . 1_455
H45 H26 3.5023 no . 1_546
H45 H51A 3.0020 no . 1_455
H45 H51B 3.3417 no . 1_455
H45 H66 2.3314 no . 1_455
H45 H71A 3.4945 no . .
H45 H71B 3.2747 no . .
H46 N41 3.0404 no . .
H46 C16 3.1538 no . 1_655
H46 C74 3.1386 no . .
H46 H16A 2.9117 no . 1_655
H46 H16B 2.5181 no . 1_655
H46 H64A 3.0571 no . 1_545
H47A C49 3.1165 no . 1_565
H47A C57 3.3972 no . 1_565
H47A C76 3.4404 no . 1_455
H47A H49 2.5503 no . 1_565
H47A H57 3.0815 no . 1_565
H47A H72A 3.1727 no . 1_465
H47A H76B 2.5752 no . 1_455
H47B N41 3.5752 no . 1_455
H47B N77 3.5130 no . .
H47B C29 3.5388 no . .
H47B C52 3.0221 no . .
H47B C56 2.8778 no . .
H47B C60 3.5924 no . .
H47B H49 3.4029 no . 1_565
H47B H52 3.1111 no . .
H47B H56 2.8676 no . .
H47B H63 3.5051 no . 1_455
H48 N9 3.0578 no . 1_564
H48 C32 3.3390 no . 1_655
H48 C33 3.5824 no . 1_564
H48 C53 3.0861 no . 1_564
H48 H32A 2.6532 no . 1_655
H48 H32B 3.1312 no . 1_655
H48 H35A 3.1614 no . 1_565
H49 C18 3.3193 no . 1_545
H49 C20 2.9831 no . 1_545
H49 C22 3.2830 no . 1_545
H49 C29 3.4562 no . 1_545
H49 C47 3.3206 no . 1_545
H49 C64 3.5981 no . 1_545
H49 C67 3.1416 no . 1_545
H49 H18 2.5741 no . 1_545
H49 H47A 2.5503 no . 1_545
H49 H47B 3.4029 no . 1_545
H49 H64B 2.9775 no . 1_545
H49 H67 3.3681 no . 1_545
H50 O3 2.5324 no . 1_455
H50 C35 3.5215 no . 1_455
H50 C62 3.4543 no . .
H50 C69 3.1481 no . 1_455
H50 H35B 3.4671 no . 1_455
H50 H62B 2.5365 no . .
H50 H69 2.3322 no . 1_455
H51A C18 3.5788 no . 1_655
H51A C45 3.2849 no . 1_655
H51A C58 3.2036 no . 1_655
H51A C71 3.2893 no . 1_655
H51A H18 3.5121 no . 1_655
H51A H45 3.0020 no . 1_655
H51A H58 2.9413 no . 1_655
H51A H71A 3.1497 no . 1_655
H51A H71B 2.8017 no . 1_655
H51A H72B 3.5623 no . 1_665
H51A H72C 3.3244 no . 1_665
H51B N11 2.8700 no . 1_656
H51B C58 3.3812 no . 1_655
H51B H45 3.3417 no . 1_655
H51B H58 2.7215 no . 1_655
H52 C10 3.4362 no . .
H52 C30 3.1151 no . .
H52 C31 3.2191 no . .
H52 C39 3.1504 no . 1_545
H52 C64 3.2608 no . 1_545
H52 H15B 3.5399 no . 1_545
H52 H31 3.4589 no . .
H52 H39 2.3823 no . 1_545
H52 H47B 3.1111 no . .
H52 H64A 2.4465 no . 1_545
H52 H64B 3.4701 no . 1_545
H55 O3 2.9959 no . 1_455
H55 N9 3.1198 no . 1_454
H55 C15 3.2430 no . 1_545
H55 H15A 2.8187 no . 1_545
H55 H15C 2.7879 no . 1_545
H55 H35B 3.4230 no . 1_455
H56 N41 2.9217 no . 1_455
H56 H39 3.2744 no . 1_545
H56 H47B 2.8676 no . .
H57 N77 3.0717 no . 1_545
H57 C42 3.2994 no . 1_455
H57 C60 3.1354 no . 1_545
H57 H42A 2.6506 no . 1_455
H57 H42B 3.0445 no . 1_455
H57 H47A 3.0815 no . 1_545
H58 N11 3.0889 no . 1_556
H58 C51 3.2860 no . 1_455
H58 C54 3.1199 no . 1_556
H58 H43A 3.1713 no . 1_565
H58 H51A 2.9413 no . 1_455
H58 H51B 2.7215 no . 1_455
H59 N11 2.9051 no . 1_656
H59 H33 3.2970 no . 1_565
H59 H35B 2.9324 no . 1_556
H62A O3 3.5917 no . 1_455
H62A O7 3.0016 no . 1_455
H62A C14 3.3480 no . 1_455
H62A C69 3.4018 no . 1_455
H62A C73 3.2869 no . 1_565
H62A H32B 3.0533 no . .
H62A H68B 3.0957 no . 1_455
H62A H69 3.5119 no . 1_455
H62A H73A 2.8454 no . 1_565
H62A H73B 3.4178 no . 1_565
H62A H73C 3.0802 no . 1_565
H62B O3 2.7283 no . 1_455
H62B O17 3.4097 no . .
H62B C32 3.4854 no . .
H62B C50 3.1860 no . .
H62B H32B 2.7410 no . .
H62B H50 2.5365 no . .
H62B H68A 3.1688 no . .
H62B H69 3.3115 no . 1_455
H63 O5 2.9410 no . 1_655
H63 N77 3.1580 no . 1_655
H63 C72 3.1634 no . 1_565
H63 H47B 3.5051 no . 1_655
H63 H72A 2.7707 no . 1_565
H63 H72C 2.6793 no . 1_565
H64A C46 3.3703 no . 1_565
H64A C52 3.0611 no . 1_565
H64A H15B 2.7380 no . .
H64A H46 3.0571 no . 1_565
H64A H52 2.4465 no . 1_565
H64A H73A 3.3144 no . 1_665
H64B N41 3.4994 no . 1_565
H64B N77 3.5079 no . 1_655
H64B C23 3.5222 no . 1_565
H64B C25 2.8385 no . 1_565
H64B C49 2.9555 no . 1_565
H64B C74 3.5898 no . 1_565
H64B H24 3.5863 no . 1_655
H64B H25 2.8596 no . 1_565
H64B H38 3.4720 no . 1_655
H64B H49 2.9775 no . 1_565
H64B H52 3.4701 no . 1_565
H65 O4 2.9769 no . 1_655
H65 N11 3.1893 no . 1_646
H65 C76 3.2284 no . 1_545
H65 H43B 3.5160 no . 1_655
H65 H76A 2.7760 no . 1_545
H65 H76C 2.8137 no . 1_545
H66 O4 2.5396 no . 1_655
H66 C43 3.5968 no . 1_655
H66 C45 3.1466 no . 1_655
H66 C71 3.4638 no . 1_655
H66 H43B 3.5657 no . 1_655
H66 H45 2.3314 no . 1_655
H66 H71B 2.5427 no . 1_655
H67 N77 3.0075 no . 1_655
H67 C16 3.5423 no . 1_655
H67 C24 3.2304 no . 1_655
H67 C60 3.0376 no . 1_655
H67 H16A 3.1011 no . 1_655
H67 H16B 3.2299 no . 1_655
H67 H24 2.3745 no . 1_655
H67 H49 3.3681 no . 1_565
H67 H68A 3.5229 no . .
H67 H68B 3.3464 no . .
H68A O3 3.0531 no . 1_455
H68A O7 3.5933 no . .
H68A C15 3.2939 no . 1_545
H68A C20 3.3861 no . .
H68A C67 3.3834 no . .
H68A H15A 2.8734 no . 1_545
H68A H15B 3.4062 no . 1_545
H68A H15C 3.0790 no . 1_545
H68A H16A 3.0093 no . 1_655
H68A H24 3.5931 no . 1_655
H68A H62B 3.1688 no . .
H68A H67 3.5229 no . .
H68B O2 3.3943 no . 1_655
H68B O7 2.7311 no . .
H68B C16 3.4541 no . 1_655
H68B C24 3.1317 no . 1_655
H68B C62 3.5660 no . 1_655
H68B H16A 2.7093 no . 1_655
H68B H24 2.4712 no . 1_655
H68B H62A 3.0957 no . 1_655
H68B H67 3.3464 no . .
H69 N11 3.0407 no . 1_655
H69 C32 3.5463 no . 1_655
H69 C50 3.1968 no . 1_655
H69 C54 3.0538 no . 1_655
H69 H32A 3.2247 no . 1_655
H69 H32B 3.1247 no . 1_655
H69 H44 3.4902 no . 1_554
H69 H50 2.3322 no . 1_655
H69 H62A 3.5119 no . 1_655
H69 H62B 3.3115 no . 1_655
H70 O5 2.5442 no . 1_655
H70 C31 3.1642 no . 1_655
H70 C75 3.4104 no . .
H70 H31 2.3633 no . 1_655
H70 H75B 2.4798 no . .
H71A O4 3.5983 no . .
H71A O5 2.9890 no . 1_655
H71A C21 3.3530 no . .
H71A C45 3.3827 no . .
H71A C72 3.3412 no . 1_565
H71A H45 3.4945 no . .
H71A H51A 3.1497 no . 1_455
H71A H72A 2.9772 no . 1_565
H71A H72B 3.4001 no . 1_565
H71A H72C 3.1058 no . 1_565
H71A H75B 3.1317 no . .
H71B O1 3.4297 no . 1_455
H71B O4 2.7235 no . .
H71B C45 3.5919 no . .
H71B C51 3.5338 no . 1_455
H71B C66 3.2068 no . 1_455
H71B H45 3.2747 no . .
H71B H51A 2.8017 no . 1_455
H71B H66 2.5427 no . 1_455
H71B H75A 3.1245 no . 1_455
H72A O5 2.7516 no . 1_645
H72A C47 3.4719 no . 1_645
H72A C63 3.4729 no . 1_545
H72A H47A 3.1727 no . 1_645
H72A H63 2.7707 no . 1_545
H72A H71A 2.9772 no . 1_545
H72A H76B 3.5097 no . 1_545
H72A H76C 3.1111 no . 1_545
H72B O4 3.4472 no . .
H72B C33 3.3967 no . .
H72B C43 3.4071 no . .
H72B H33 2.8980 no . .
H72B H43A 2.8162 no . .
H72B H44 3.5761 no . 1_545
H72B H51A 3.5623 no . 1_445
H72B H71A 3.4001 no . 1_545
H72B H76A 3.5485 no . 1_445
H72B H76C 3.2150 no . 1_545
H72C C18 3.1943 no . 1_545
H72C C63 3.1227 no . 1_545
H72C C71 3.5186 no . 1_545
H72C H18 2.6553 no . 1_545
H72C H51A 3.3244 no . 1_445
H72C H63 2.6793 no . 1_545
H72C H71A 3.1058 no . 1_545
H72C H76A 3.3092 no . 1_445
H72C H76B 3.2501 no . 1_445
H73A O7 2.7610 no . 1_445
H73A C38 3.4322 no . 1_545
H73A C62 3.5220 no . 1_545
H73A C64 3.5654 no . 1_445
H73A H15B 3.4899 no . 1_445
H73A H15C 3.2420 no . 1_445
H73A H38 2.7700 no . 1_545
H73A H62A 2.8454 no . 1_545
H73A H64A 3.3144 no . 1_445
H73B O3 3.3601 no . 1_455
H73B C35 3.3225 no . 1_455
H73B C37 3.3538 no . 1_455
H73B H15A 3.4676 no . 1_545
H73B H15C 3.2998 no . 1_445
H73B H26 3.5334 no . 1_445
H73B H32B 3.4374 no . 1_545
H73B H35A 2.7259 no . 1_455
H73B H37 2.7892 no . 1_455
H73B H62A 3.4178 no . 1_545
H73C C15 3.5593 no . 1_545
H73C C38 3.1791 no . 1_545
H73C C39 3.2198 no . 1_545
H73C C62 3.5136 no . 1_545
H73C H15A 3.1913 no . 1_545
H73C H15B 3.2800 no . 1_545
H73C H32B 3.0828 no . 1_545
H73C H38 2.7738 no . 1_545
H73C H39 2.6920 no . 1_545
H73C H62A 3.0802 no . 1_545
H75A O4 2.9726 no . 1_655
H75A C30 3.3807 no . 1_655
H75A C31 3.3930 no . 1_655
H75A C76 3.2735 no . 1_545
H75A H31 3.5261 no . 1_655
H75A H42B 3.0942 no . .
H75A H71B 3.1245 no . 1_655
H75A H76A 2.8254 no . 1_545
H75A H76B 3.4596 no . 1_545
H75A H76C 3.0322 no . 1_545
H75B O5 2.7464 no . 1_655
H75B O6 3.4054 no . .
H75B C31 3.5581 no . 1_655
H75B C42 3.4736 no . .
H75B C70 3.1583 no . .
H75B H31 3.2605 no . 1_655
H75B H42B 2.7112 no . .
H75B H70 2.4798 no . .
H75B H71A 3.1317 no . .
H76A O4 2.7765 no . 1_665
H76A C43 3.5686 no . 1_665
H76A C65 3.4506 no . 1_565
H76A C75 3.5106 no . 1_565
H76A H43A 3.2967 no . 1_665
H76A H65 2.7760 no . 1_565
H76A H72B 3.5485 no . 1_665
H76A H72C 3.3092 no . 1_665
H76A H75A 2.8254 no . 1_565
H76B O5 3.3707 no . 1_655
H76B C10 3.5831 no . 1_655
H76B C18 3.2408 no . 1_655
H76B C47 3.2268 no . 1_655
H76B H18 2.7048 no . 1_655
H76B H42B 3.5902 no . 1_565
H76B H47A 2.5752 no . 1_655
H76B H72A 3.5097 no . 1_565
H76B H72C 3.2501 no . 1_665
H76B H75A 3.4596 no . 1_565
H76C C33 3.3072 no . 1_565
H76C C65 3.2205 no . 1_565
H76C C72 3.4953 no . 1_565
H76C C75 3.4821 no . 1_565
H76C H33 2.7974 no . 1_565
H76C H42B 3.0445 no . 1_565
H76C H65 2.8137 no . 1_565
H76C H72A 3.1111 no . 1_565
H76C H72B 3.2150 no . 1_565
H76C H75A 3.0322 no . 1_565

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

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



