# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_1899_zwy_197_auto
_database_code_depnum_ccdc_archive 'CCDC 2242709'
loop_
_audit_author_name
_audit_author_address
'Weidong Yu'
;University
China
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H45 Br2 N7'
_chemical_formula_sum            'C64 H42 Br2 N7'
_chemical_formula_weight         1068.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Br Cl N Ru'
_chemical_oxdiff_usercomment     zwy_197
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3268(2)
_cell_length_b                   15.5229(3)
_cell_length_c                   17.3816(3)
_cell_angle_alpha                101.4560(16)
_cell_angle_beta                 98.3563(16)
_cell_angle_gamma                107.5337(16)
_cell_volume                     2786.38(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26413
_cell_measurement_temperature    99.93(18)
_cell_measurement_theta_max      30.8080
_cell_measurement_theta_min      2.2970
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.896
_diffrn_reflns_theta_min         2.291
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.93(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  27.00   0.50    9.05    --    4.36 -76.00  -9.00   50
  2  ω    -46.00 -12.00   0.50    9.05    --    4.36 -76.00  -9.00   68
  3  ω     17.00  52.00   0.50    9.05    --    4.36  76.00 117.00   70
  4  ω    -28.00  39.00   0.50    9.05    --   -6.08  76.00 117.00  134
  5  ω    -11.00  27.00   0.50    9.05    --   -6.08 -99.00 150.00   76
  6  ω    -15.00  26.00   0.50    9.05    --   -6.08 -99.00-150.00   82
  7  ω    -19.00  68.00   0.50    9.05    --   -6.08  32.00 -22.11  174
  8  ω    -17.00  27.00   0.50    9.05    --   -6.08 -99.00   0.00   88
  9  ω    -19.00   7.00   0.50    9.05    --   -6.08  34.00 124.50   52
 10  ω     19.00  67.00   0.50    9.05    --   -6.08  34.00 124.50   96
 11  ω    -50.00  -8.00   0.50    9.05    --   -6.08 117.00 -44.68   84
 12  ω    -19.00  65.00   0.50    9.05    --   -6.08  33.00  57.79  168
 13  ω    -19.00  68.00   0.50    9.05    --   -6.08  34.00-157.97  174
 14  ω    -19.00  50.00   0.50    9.05    --   -6.08  19.00 -60.00  138
 15  ω    -79.00 -24.00   0.50    9.05    --   -6.08 -76.00  -9.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0451830000
_diffrn_orient_matrix_UB_12      -0.0103889000
_diffrn_orient_matrix_UB_13      -0.0210920000
_diffrn_orient_matrix_UB_21      -0.0165058000
_diffrn_orient_matrix_UB_22      0.0235772000
_diffrn_orient_matrix_UB_23      -0.0286319000
_diffrn_orient_matrix_UB_31      0.0470885000
_diffrn_orient_matrix_UB_32      0.0423656000
_diffrn_orient_matrix_UB_33      0.0235961000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10873
_reflns_number_total             14885
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         14885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+0.4612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C10(H10), C13(H13), C19(H19), C23(H23), C25(H25), C26(H26),
 C29(H29), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
  C43(H43), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51),
 C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60)
2.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.70262(2) 0.05135(2) 0.57758(2) 0.03068(7) Uani 1 1 d . . . . .
Br2 Br 0.32066(2) 0.20540(2) 0.63603(2) 0.03284(7) Uani 1 1 d . . . . .
N1 N 0.56155(17) 0.25831(11) 0.40268(9) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.89330(16) 1.00662(11) 0.86255(10) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.52346(17) -0.41118(11) -0.10133(10) 0.0219(4) Uani 1 1 d . . . . .
N4 N 0.99062(17) 1.11946(11) 0.70808(10) 0.0219(4) Uani 1 1 d . . . . .
N5 N 0.77741(18) 0.82612(12) 0.96279(10) 0.0235(4) Uani 1 1 d . . . . .
N6 N 0.26265(17) -0.50775(11) -0.01135(10) 0.0199(3) Uani 1 1 d . . . . .
N7 N 0.01988(17) -0.52518(12) 0.10375(10) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.55137(18) 0.27384(13) 0.27431(11) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.46225(18) 0.08099(12) 0.20453(11) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.53087(18) 0.20919(13) 0.32187(11) 0.0162(4) Uani 1 1 d . . . . .
C4 C 0.52298(19) 0.24115(13) 0.19056(11) 0.0182(4) Uani 1 1 d . . . . .
H4 H 0.5335 0.2835 0.1574 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6172(2) 0.16203(14) 0.48627(12) 0.0214(4) Uani 1 1 d . . . . .
C6 C 0.5458(2) 0.21674(13) 0.46823(11) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.84632(18) 0.92046(13) 0.87251(11) 0.0180(4) Uani 1 1 d . . . . .
C8 C 0.42026(18) -0.02098(12) 0.16562(11) 0.0156(4) Uani 1 1 d . . . . .
C9 C 0.48676(19) 0.11304(13) 0.28843(11) 0.0167(4) Uani 1 1 d . . . . .
H9 H 0.4737 0.0705 0.3214 0.020 Uiso 1 1 calc R U . . .
C10 C 0.47910(19) 0.14549(13) 0.15694(11) 0.0171(4) Uani 1 1 d . . . . .
H10 H 0.4598 0.1227 0.1000 0.020 Uiso 1 1 calc R U . . .
C11 C 0.60152(19) 0.35370(13) 0.40740(12) 0.0177(4) Uani 1 1 d . . . . .
C12 C 0.4583(2) 0.23199(14) 0.51306(12) 0.0215(4) Uani 1 1 d . . . . .
C13 C 0.35462(19) -0.08767(13) 0.20164(11) 0.0183(4) Uani 1 1 d . . . . .
H13 H 0.3335 -0.0678 0.2515 0.022 Uiso 1 1 calc R U . . .
C14 C 0.34672(19) -0.21467(13) 0.09172(11) 0.0178(4) Uani 1 1 d . . . . .
C15 C 0.83568(19) 0.84677(13) 0.73467(11) 0.0180(4) Uani 1 1 d . . . . .
C16 C 0.81678(19) 0.91311(13) 0.95236(12) 0.0190(4) Uani 1 1 d . . . . .
C17 C 0.59739(19) 0.36630(13) 0.32908(11) 0.0171(4) Uani 1 1 d . . . . .
C18 C 0.4439(2) 0.19025(14) 0.57658(12) 0.0225(4) Uani 1 1 d . . . . .
C19 C 0.81922(19) 0.83938(13) 0.81130(12) 0.0193(4) Uani 1 1 d . . . . .
H19 H 0.7898 0.7797 0.8218 0.023 Uiso 1 1 calc R U . . .
C20 C 0.79954(19) 0.76220(13) 0.66625(12) 0.0190(4) Uani 1 1 d . . . . .
C21 C 0.6006(2) 0.12282(14) 0.55072(12) 0.0227(4) Uani 1 1 d . . . . .
C22 C 0.3551(2) -0.44268(13) -0.02985(12) 0.0199(4) Uani 1 1 d . . . . .
C23 C 0.31972(19) -0.18246(13) 0.16601(12) 0.0189(4) Uani 1 1 d . . . . .
H23 H 0.2767 -0.2264 0.1925 0.023 Uiso 1 1 calc R U . . .
C24 C 0.67786(19) 0.51927(13) 0.46402(12) 0.0185(4) Uani 1 1 d . . . . .
C25 C 0.4472(2) -0.05280(13) 0.09139(12) 0.0202(4) Uani 1 1 d . . . . .
H25 H 0.4911 -0.0088 0.0653 0.024 Uiso 1 1 calc R U . . .
C26 C 0.88423(19) 0.93664(13) 0.72415(12) 0.0197(4) Uani 1 1 d . . . . .
H26 H 0.8970 0.9450 0.6729 0.024 Uiso 1 1 calc R U . . .
C27 C 0.3145(2) -0.31609(13) 0.05455(12) 0.0192(4) Uani 1 1 d . . . . .
C28 C 0.96615(18) 1.11046(13) 0.77994(12) 0.0181(4) Uani 1 1 d . . . . .
C29 C 0.4106(2) -0.14786(14) 0.05506(12) 0.0218(4) Uani 1 1 d . . . . .
H29 H 0.4294 -0.1677 0.0044 0.026 Uiso 1 1 calc R U . . .
C30 C 0.10036(19) -0.55192(13) 0.06294(11) 0.0198(4) Uani 1 1 d . . . . .
C31 C 0.7478(2) 0.88945(15) 1.09447(13) 0.0247(4) Uani 1 1 d . . . . .
C32 C 0.5145(2) 0.13571(14) 0.59699(12) 0.0234(4) Uani 1 1 d . . . . .
C33 C 0.8234(2) 0.99123(14) 1.01096(12) 0.0243(4) Uani 1 1 d . . . . .
H33 H 0.8513 1.0519 1.0022 0.029 Uiso 1 1 calc R U . . .
C34 C 0.64196(19) 0.42926(13) 0.47555(12) 0.0187(4) Uani 1 1 d . . . . .
H34 H 0.6449 0.4197 0.5280 0.022 Uiso 1 1 calc R U . . .
C35 C 0.1963(2) -0.47812(13) 0.03943(11) 0.0199(4) Uani 1 1 d . . . . .
C36 C 0.72126(19) 0.60258(13) 0.53432(12) 0.0188(4) Uani 1 1 d . . . . .
C37 C 0.3839(2) -0.34729(13) 0.00223(12) 0.0197(4) Uani 1 1 d . . . . .
H37 H 0.4508 -0.3034 -0.0116 0.024 Uiso 1 1 calc R U . . .
C38 C 0.0991(2) -0.64376(14) 0.04567(12) 0.0230(4) Uani 1 1 d . . . . .
H38 H 0.1569 -0.6607 0.0165 0.028 Uiso 1 1 calc R U . . .
C39 C 0.2168(2) -0.38383(13) 0.07246(12) 0.0197(4) Uani 1 1 d . . . . .
H39 H 0.1652 -0.3660 0.1066 0.024 Uiso 1 1 calc R U . . .
C40 C 0.91396(19) 1.01428(13) 0.78960(12) 0.0181(4) Uani 1 1 d . . . . .
C41 C 0.8124(2) 0.68580(13) 0.53317(12) 0.0214(4) Uani 1 1 d . . . . .
H41 H 0.8490 0.6886 0.4875 0.026 Uiso 1 1 calc R U . . .
C42 C 0.8510(2) 0.76478(14) 0.59752(12) 0.0222(4) Uani 1 1 d . . . . .
H42 H 0.9125 0.8208 0.5950 0.027 Uiso 1 1 calc R U . . .
C43 C 0.9877(2) 1.18874(14) 0.84336(13) 0.0224(4) Uani 1 1 d . . . . .
H43 H 0.9710 1.1811 0.8941 0.027 Uiso 1 1 calc R U . . .
C44 C 0.4291(2) -0.47692(13) -0.08535(12) 0.0206(4) Uani 1 1 d . . . . .
C45 C 0.67069(19) 0.60040(13) 0.60272(12) 0.0204(4) Uani 1 1 d . . . . .
H45 H 0.6087 0.5445 0.6050 0.024 Uiso 1 1 calc R U . . .
C46 C 0.6716(2) 0.53204(13) 0.38595(12) 0.0209(4) Uani 1 1 d . . . . .
H46 H 0.6946 0.5937 0.3790 0.025 Uiso 1 1 calc R U . . .
C47 C 0.7096(2) 0.67864(13) 0.66753(12) 0.0204(4) Uani 1 1 d . . . . .
H47 H 0.6742 0.6752 0.7136 0.025 Uiso 1 1 calc R U . . .
C48 C 0.5705(2) -0.53186(15) -0.18885(12) 0.0251(4) Uani 1 1 d . . . . .
C49 C 1.0336(2) 1.20564(14) 0.69783(13) 0.0257(5) Uani 1 1 d . . . . .
H49 H 1.0496 1.2117 0.6467 0.031 Uiso 1 1 calc R U . . .
C50 C 0.7448(2) 0.81657(15) 1.03199(13) 0.0258(5) Uani 1 1 d . . . . .
H50 H 0.7172 0.7552 1.0393 0.031 Uiso 1 1 calc R U . . .
C51 C -0.0637(2) -0.59112(14) 0.12673(13) 0.0253(4) Uani 1 1 d . . . . .
H51 H -0.1218 -0.5728 0.1548 0.030 Uiso 1 1 calc R U . . .
C52 C 1.0332(2) 1.27683(14) 0.83157(13) 0.0258(5) Uani 1 1 d . . . . .
H52 H 1.0486 1.3304 0.8742 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6325(2) 0.45645(13) 0.31861(12) 0.0203(4) Uani 1 1 d . . . . .
H53 H 0.6299 0.4662 0.2662 0.024 Uiso 1 1 calc R U . . .
C54 C -0.0721(2) -0.68479(14) 0.11263(13) 0.0251(4) Uani 1 1 d . . . . .
C55 C 0.4022(2) -0.57163(14) -0.11860(13) 0.0254(5) Uani 1 1 d . . . . .
H55 H 0.3356 -0.6171 -0.1060 0.030 Uiso 1 1 calc R U . . .
C56 C 0.5911(2) -0.43918(15) -0.15115(12) 0.0241(4) Uani 1 1 d . . . . .
H56 H 0.6584 -0.3924 -0.1617 0.029 Uiso 1 1 calc R U . . .
C57 C 0.6486(3) -0.55819(17) -0.24663(14) 0.0331(5) Uani 1 1 d . . . . .
H57A H 0.6793 -0.6067 -0.2320 0.050 Uiso 1 1 calc R U . . .
H57B H 0.7211 -0.5030 -0.2440 0.050 Uiso 1 1 calc R U . . .
H57C H 0.5961 -0.5820 -0.3014 0.050 Uiso 1 1 calc R U . . .
C58 C 0.4739(2) -0.59855(15) -0.17031(13) 0.0267(5) Uani 1 1 d . . . . .
H58 H 0.4570 -0.6631 -0.1933 0.032 Uiso 1 1 calc R U . . .
C59 C 0.0132(2) -0.70990(14) 0.07127(13) 0.0242(4) Uani 1 1 d . . . . .
H59 H 0.0125 -0.7725 0.0606 0.029 Uiso 1 1 calc R U . . .
C60 C 0.7885(2) 0.97848(15) 1.08215(13) 0.0275(5) Uani 1 1 d . . . . .
H60 H 0.7925 1.0309 1.1227 0.033 Uiso 1 1 calc R U . . .
C61 C 0.7099(2) 0.87138(17) 1.17105(14) 0.0331(5) Uani 1 1 d . . . . .
H61A H 0.7026 0.8072 1.1724 0.050 Uiso 1 1 calc R U . . .
H61B H 0.6281 0.8800 1.1730 0.050 Uiso 1 1 calc R U . . .
H61C H 0.7746 0.9153 1.2175 0.050 Uiso 1 1 calc R U . . .
C62 C 1.0564(2) 1.28695(14) 0.75703(14) 0.0275(5) Uani 1 1 d . . . . .
C63 C -0.1663(2) -0.75318(17) 0.14250(16) 0.0366(6) Uani 1 1 d . . . . .
H63A H -0.1215 -0.7788 0.1796 0.055 Uiso 1 1 calc R U . . .
H63B H -0.2227 -0.8040 0.0968 0.055 Uiso 1 1 calc R U . . .
H63C H -0.2167 -0.7215 0.1707 0.055 Uiso 1 1 calc R U . . .
C64 C 1.1036(3) 1.38141(16) 0.74088(18) 0.0454(7) Uani 1 1 d . . . . .
H64A H 1.1105 1.3740 0.6846 0.068 Uiso 1 1 calc R U . . .
H64B H 1.1871 1.4175 0.7762 0.068 Uiso 1 1 calc R U . . .
H64C H 1.0440 1.4145 0.7514 0.068 Uiso 1 1 calc R U . . .
H12 H 0.408(2) 0.2698(17) 0.4988(14) 0.026(6) Uiso 1 1 d . . . . .
H5 H 0.671(2) 0.1511(16) 0.4559(14) 0.020(6) Uiso 1 1 d . . . . .
H18 H 0.503(3) 0.1123(19) 0.6461(17) 0.039(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C21 1.899(2) . ?
Br2 C18 1.895(2) . ?
N1 C3 1.396(2) . ?
N1 C6 1.424(2) . ?
N1 C11 1.393(2) . ?
N2 C7 1.339(3) . ?
N2 C40 1.344(3) . ?
N3 C44 1.342(3) . ?
N3 C56 1.331(3) . ?
N4 C28 1.343(3) . ?
N4 C49 1.336(3) . ?
N5 C16 1.346(3) . ?
N5 C50 1.331(3) . ?
N6 C22 1.345(3) . ?
N6 C35 1.339(3) . ?
N7 C30 1.344(3) . ?
N7 C51 1.339(3) . ?
C1 C3 1.411(3) . ?
C1 C4 1.397(3) . ?
C1 C17 1.449(3) . ?
C2 C8 1.489(2) . ?
C2 C9 1.401(3) . ?
C2 C10 1.408(3) . ?
C3 C9 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C10 1.386(3) . ?
C5 C6 1.386(3) . ?
C5 C21 1.387(3) . ?
C5 H5 0.89(3) . ?
C6 C12 1.392(3) . ?
C7 C16 1.492(3) . ?
C7 C19 1.397(3) . ?
C8 C13 1.395(3) . ?
C8 C25 1.398(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C17 1.409(3) . ?
C11 C34 1.398(3) . ?
C12 C18 1.392(3) . ?
C12 H12 0.98(3) . ?
C13 H13 0.9500 . ?
C13 C23 1.386(3) . ?
C14 C23 1.400(3) . ?
C14 C27 1.487(3) . ?
C14 C29 1.396(3) . ?
C15 C19 1.394(3) . ?
C15 C20 1.490(3) . ?
C15 C26 1.397(3) . ?
C16 C33 1.395(3) . ?
C17 C53 1.391(3) . ?
C18 C32 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C42 1.406(3) . ?
C20 C47 1.394(3) . ?
C21 C32 1.385(3) . ?
C22 C37 1.392(3) . ?
C22 C44 1.488(3) . ?
C23 H23 0.9500 . ?
C24 C34 1.396(3) . ?
C24 C36 1.491(3) . ?
C24 C46 1.405(3) . ?
C25 H25 0.9500 . ?
C25 C29 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C40 1.400(3) . ?
C27 C37 1.393(3) . ?
C27 C39 1.399(3) . ?
C28 C40 1.484(3) . ?
C28 C43 1.401(3) . ?
C29 H29 0.9500 . ?
C30 C35 1.492(3) . ?
C30 C38 1.392(3) . ?
C31 C50 1.392(3) . ?
C31 C60 1.390(3) . ?
C31 C61 1.509(3) . ?
C32 H18 1.00(3) . ?
C33 H33 0.9500 . ?
C33 C60 1.385(3) . ?
C34 H34 0.9500 . ?
C35 C39 1.396(3) . ?
C36 C41 1.396(3) . ?
C36 C45 1.395(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C59 1.380(3) . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.391(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C52 1.377(3) . ?
C44 C55 1.389(3) . ?
C45 H45 0.9500 . ?
C45 C47 1.389(3) . ?
C46 H46 0.9500 . ?
C46 C53 1.391(3) . ?
C47 H47 0.9500 . ?
C48 C56 1.390(3) . ?
C48 C57 1.507(3) . ?
C48 C58 1.387(3) . ?
C49 H49 0.9500 . ?
C49 C62 1.389(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C54 1.397(3) . ?
C52 H52 0.9500 . ?
C52 C62 1.388(3) . ?
C53 H53 0.9500 . ?
C54 C59 1.385(3) . ?
C54 C63 1.495(3) . ?
C55 H55 0.9500 . ?
C55 C58 1.382(3) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.500(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C6 125.04(15) . . ?
C11 N1 C3 108.60(15) . . ?
C11 N1 C6 126.23(15) . . ?
C7 N2 C40 117.64(16) . . ?
C56 N3 C44 117.95(17) . . ?
C49 N4 C28 118.07(17) . . ?
C50 N5 C16 117.53(18) . . ?
C35 N6 C22 117.76(16) . . ?
C51 N7 C30 117.14(17) . . ?
C3 C1 C17 106.86(16) . . ?
C4 C1 C3 119.47(17) . . ?
C4 C1 C17 133.64(18) . . ?
C9 C2 C8 120.19(17) . . ?
C9 C2 C10 119.89(16) . . ?
C10 C2 C8 119.92(16) . . ?
N1 C3 C1 108.79(16) . . ?
C9 C3 N1 128.96(17) . . ?
C9 C3 C1 122.25(17) . . ?
C1 C4 H4 120.8 . . ?
C10 C4 C1 118.49(18) . . ?
C10 C4 H4 120.8 . . ?
C6 C5 C21 118.6(2) . . ?
C6 C5 H5 120.3(16) . . ?
C21 C5 H5 121.1(16) . . ?
C5 C6 N1 119.73(18) . . ?
C5 C6 C12 121.20(19) . . ?
C12 C6 N1 119.07(18) . . ?
N2 C7 C16 116.99(17) . . ?
N2 C7 C19 123.18(18) . . ?
C19 C7 C16 119.77(17) . . ?
C13 C8 C2 121.79(17) . . ?
C13 C8 C25 117.81(17) . . ?
C25 C8 C2 120.40(17) . . ?
C2 C9 H9 121.1 . . ?
C3 C9 C2 117.83(17) . . ?
C3 C9 H9 121.1 . . ?
C2 C10 H10 119.0 . . ?
C4 C10 C2 122.02(17) . . ?
C4 C10 H10 119.0 . . ?
N1 C11 C17 108.97(16) . . ?
N1 C11 C34 128.99(17) . . ?
C34 C11 C17 122.03(17) . . ?
C6 C12 C18 118.1(2) . . ?
C6 C12 H12 120.0(15) . . ?
C18 C12 H12 121.9(15) . . ?
C8 C13 H13 119.4 . . ?
C23 C13 C8 121.19(18) . . ?
C23 C13 H13 119.4 . . ?
C23 C14 C27 121.64(18) . . ?
C29 C14 C23 117.60(17) . . ?
C29 C14 C27 120.70(17) . . ?
C19 C15 C20 121.27(17) . . ?
C19 C15 C26 117.33(17) . . ?
C26 C15 C20 121.38(18) . . ?
N5 C16 C7 115.94(17) . . ?
N5 C16 C33 122.14(18) . . ?
C33 C16 C7 121.84(18) . . ?
C11 C17 C1 106.78(16) . . ?
C53 C17 C1 133.84(18) . . ?
C53 C17 C11 119.37(17) . . ?
C12 C18 Br2 119.15(17) . . ?
C32 C18 Br2 118.42(15) . . ?
C32 C18 C12 122.4(2) . . ?
C7 C19 H19 120.3 . . ?
C15 C19 C7 119.46(18) . . ?
C15 C19 H19 120.3 . . ?
C42 C20 C15 121.45(18) . . ?
C47 C20 C15 120.54(18) . . ?
C47 C20 C42 117.97(17) . . ?
C5 C21 Br1 118.51(17) . . ?
C5 C21 C32 122.4(2) . . ?
C32 C21 Br1 119.11(16) . . ?
N6 C22 C37 122.42(19) . . ?
N6 C22 C44 117.01(17) . . ?
C37 C22 C44 120.55(18) . . ?
C13 C23 C14 121.18(18) . . ?
C13 C23 H23 119.4 . . ?
C14 C23 H23 119.4 . . ?
C34 C24 C36 120.32(17) . . ?
C34 C24 C46 120.26(17) . . ?
C46 C24 C36 119.42(17) . . ?
C8 C25 H25 119.5 . . ?
C29 C25 C8 121.02(18) . . ?
C29 C25 H25 119.5 . . ?
C15 C26 H26 120.2 . . ?
C15 C26 C40 119.53(18) . . ?
C40 C26 H26 120.2 . . ?
C37 C27 C14 120.84(18) . . ?
C37 C27 C39 117.44(17) . . ?
C39 C27 C14 121.69(18) . . ?
N4 C28 C40 117.55(16) . . ?
N4 C28 C43 121.42(18) . . ?
C43 C28 C40 121.02(18) . . ?
C14 C29 H29 119.4 . . ?
C25 C29 C14 121.18(18) . . ?
C25 C29 H29 119.4 . . ?
N7 C30 C35 117.34(17) . . ?
N7 C30 C38 122.08(19) . . ?
C38 C30 C35 120.53(19) . . ?
C50 C31 C61 121.1(2) . . ?
C60 C31 C50 116.17(19) . . ?
C60 C31 C61 122.7(2) . . ?
C18 C32 C21 117.33(19) . . ?
C18 C32 H18 117.0(17) . . ?
C21 C32 H18 125.5(17) . . ?
C16 C33 H33 120.7 . . ?
C60 C33 C16 118.66(19) . . ?
C60 C33 H33 120.7 . . ?
C11 C34 H34 121.1 . . ?
C24 C34 C11 117.85(18) . . ?
C24 C34 H34 121.1 . . ?
N6 C35 C30 116.42(17) . . ?
N6 C35 C39 123.39(19) . . ?
C39 C35 C30 120.14(18) . . ?
C41 C36 C24 120.95(18) . . ?
C45 C36 C24 121.14(17) . . ?
C45 C36 C41 117.90(17) . . ?
C22 C37 C27 120.04(18) . . ?
C22 C37 H37 120.0 . . ?
C27 C37 H37 120.0 . . ?
C30 C38 H38 120.3 . . ?
C59 C38 C30 119.5(2) . . ?
C59 C38 H38 120.3 . . ?
C27 C39 H39 120.5 . . ?
C35 C39 C27 118.91(19) . . ?
C35 C39 H39 120.5 . . ?
N2 C40 C26 122.74(18) . . ?
N2 C40 C28 116.73(16) . . ?
C26 C40 C28 120.49(17) . . ?
C36 C41 H41 119.3 . . ?
C42 C41 C36 121.42(19) . . ?
C42 C41 H41 119.3 . . ?
C20 C42 H42 119.8 . . ?
C41 C42 C20 120.42(19) . . ?
C41 C42 H42 119.8 . . ?
C28 C43 H43 120.3 . . ?
C52 C43 C28 119.40(19) . . ?
C52 C43 H43 120.3 . . ?
N3 C44 C22 116.28(17) . . ?
N3 C44 C55 121.89(19) . . ?
C55 C44 C22 121.84(19) . . ?
C36 C45 H45 119.5 . . ?
C47 C45 C36 121.04(18) . . ?
C47 C45 H45 119.5 . . ?
C24 C46 H46 119.3 . . ?
C53 C46 C24 121.44(18) . . ?
C53 C46 H46 119.3 . . ?
C20 C47 H47 119.4 . . ?
C45 C47 C20 121.24(19) . . ?
C45 C47 H47 119.4 . . ?
C56 C48 C57 121.8(2) . . ?
C58 C48 C56 116.2(2) . . ?
C58 C48 C57 122.01(19) . . ?
N4 C49 H49 117.8 . . ?
N4 C49 C62 124.3(2) . . ?
C62 C49 H49 117.8 . . ?
N5 C50 C31 125.2(2) . . ?
N5 C50 H50 117.4 . . ?
C31 C50 H50 117.4 . . ?
N7 C51 H51 117.5 . . ?
N7 C51 C54 125.0(2) . . ?
C54 C51 H51 117.5 . . ?
C43 C52 H52 120.2 . . ?
C43 C52 C62 119.69(19) . . ?
C62 C52 H52 120.2 . . ?
C17 C53 H53 120.5 . . ?
C46 C53 C17 119.03(18) . . ?
C46 C53 H53 120.5 . . ?
C51 C54 C63 121.4(2) . . ?
C59 C54 C51 116.42(19) . . ?
C59 C54 C63 122.2(2) . . ?
C44 C55 H55 120.6 . . ?
C58 C55 C44 118.8(2) . . ?
C58 C55 H55 120.6 . . ?
N3 C56 C48 124.8(2) . . ?
N3 C56 H56 117.6 . . ?
C48 C56 H56 117.6 . . ?
C48 C57 H57A 109.5 . . ?
C48 C57 H57B 109.5 . . ?
C48 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 H58 119.8 . . ?
C55 C58 C48 120.36(19) . . ?
C55 C58 H58 119.8 . . ?
C38 C59 C54 119.84(19) . . ?
C38 C59 H59 120.1 . . ?
C54 C59 H59 120.1 . . ?
C31 C60 H60 119.8 . . ?
C33 C60 C31 120.3(2) . . ?
C33 C60 H60 119.8 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C49 C62 C64 121.3(2) . . ?
C52 C62 C49 117.06(19) . . ?
C52 C62 C64 121.6(2) . . ?
C54 C63 H63A 109.5 . . ?
C54 C63 H63B 109.5 . . ?
C54 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C21 C32 C18 178.47(15) . . . . ?
Br2 C18 C32 C21 177.63(15) . . . . ?
N1 C3 C9 C2 179.73(19) . . . . ?
N1 C6 C12 C18 179.64(17) . . . . ?
N1 C11 C17 C1 0.6(2) . . . . ?
N1 C11 C17 C53 179.55(18) . . . . ?
N1 C11 C34 C24 179.8(2) . . . . ?
N2 C7 C16 N5 -175.87(18) . . . . ?
N2 C7 C16 C33 7.3(3) . . . . ?
N2 C7 C19 C15 -3.0(3) . . . . ?
N3 C44 C55 C58 -0.8(3) . . . . ?
N4 C28 C40 N2 178.24(18) . . . . ?
N4 C28 C40 C26 -4.0(3) . . . . ?
N4 C28 C43 C52 0.9(3) . . . . ?
N4 C49 C62 C52 0.3(4) . . . . ?
N4 C49 C62 C64 -179.5(2) . . . . ?
N5 C16 C33 C60 0.1(3) . . . . ?
N6 C22 C37 C27 -1.1(3) . . . . ?
N6 C22 C44 N3 -178.10(18) . . . . ?
N6 C22 C44 C55 1.8(3) . . . . ?
N6 C35 C39 C27 -2.5(3) . . . . ?
N7 C30 C35 N6 -170.20(18) . . . . ?
N7 C30 C35 C39 12.3(3) . . . . ?
N7 C30 C38 C59 -0.3(3) . . . . ?
N7 C51 C54 C59 -0.3(3) . . . . ?
N7 C51 C54 C63 178.3(2) . . . . ?
C1 C3 C9 C2 -0.2(3) . . . . ?
C1 C4 C10 C2 0.2(3) . . . . ?
C1 C17 C53 C46 178.9(2) . . . . ?
C2 C8 C13 C23 -177.87(19) . . . . ?
C2 C8 C25 C29 178.79(19) . . . . ?
C3 N1 C6 C5 65.7(3) . . . . ?
C3 N1 C6 C12 -114.2(2) . . . . ?
C3 N1 C11 C17 -0.4(2) . . . . ?
C3 N1 C11 C34 -179.7(2) . . . . ?
C3 C1 C4 C10 -2.0(3) . . . . ?
C3 C1 C17 C11 -0.6(2) . . . . ?
C3 C1 C17 C53 -179.3(2) . . . . ?
C4 C1 C3 N1 -177.82(18) . . . . ?
C4 C1 C3 C9 2.1(3) . . . . ?
C4 C1 C17 C11 177.2(2) . . . . ?
C4 C1 C17 C53 -1.5(4) . . . . ?
C5 C6 C12 C18 -0.3(3) . . . . ?
C5 C21 C32 C18 -0.1(3) . . . . ?
C6 N1 C3 C1 176.04(19) . . . . ?
C6 N1 C3 C9 -3.9(3) . . . . ?
C6 N1 C11 C17 -176.38(19) . . . . ?
C6 N1 C11 C34 4.3(3) . . . . ?
C6 C5 C21 Br1 -177.91(15) . . . . ?
C6 C5 C21 C32 0.6(3) . . . . ?
C6 C12 C18 Br2 -177.44(14) . . . . ?
C6 C12 C18 C32 0.9(3) . . . . ?
C7 N2 C40 C26 2.3(3) . . . . ?
C7 N2 C40 C28 -179.96(17) . . . . ?
C7 C16 C33 C60 176.8(2) . . . . ?
C8 C2 C9 C3 177.35(18) . . . . ?
C8 C2 C10 C4 -177.32(18) . . . . ?
C8 C13 C23 C14 -1.4(3) . . . . ?
C8 C25 C29 C14 -0.5(3) . . . . ?
C9 C2 C8 C13 27.1(3) . . . . ?
C9 C2 C8 C25 -152.2(2) . . . . ?
C9 C2 C10 C4 1.8(3) . . . . ?
C10 C2 C8 C13 -153.76(19) . . . . ?
C10 C2 C8 C25 26.9(3) . . . . ?
C10 C2 C9 C3 -1.7(3) . . . . ?
C11 N1 C3 C1 0.0(2) . . . . ?
C11 N1 C3 C9 -179.9(2) . . . . ?
C11 N1 C6 C5 -118.9(2) . . . . ?
C11 N1 C6 C12 61.2(3) . . . . ?
C11 C17 C53 C46 0.3(3) . . . . ?
C12 C18 C32 C21 -0.7(3) . . . . ?
C13 C8 C25 C29 -0.6(3) . . . . ?
C14 C27 C37 C22 177.80(19) . . . . ?
C14 C27 C39 C35 -176.10(18) . . . . ?
C15 C20 C42 C41 -177.71(19) . . . . ?
C15 C20 C47 C45 177.10(19) . . . . ?
C15 C26 C40 N2 -2.6(3) . . . . ?
C15 C26 C40 C28 179.75(19) . . . . ?
C16 N5 C50 C31 0.2(3) . . . . ?
C16 C7 C19 C15 173.91(18) . . . . ?
C16 C33 C60 C31 0.0(3) . . . . ?
C17 C1 C3 N1 0.4(2) . . . . ?
C17 C1 C3 C9 -179.70(18) . . . . ?
C17 C1 C4 C10 -179.7(2) . . . . ?
C17 C11 C34 C24 0.5(3) . . . . ?
C19 C7 C16 N5 7.0(3) . . . . ?
C19 C7 C16 C33 -169.8(2) . . . . ?
C19 C15 C20 C42 -159.1(2) . . . . ?
C19 C15 C20 C47 23.2(3) . . . . ?
C19 C15 C26 C40 0.0(3) . . . . ?
C20 C15 C19 C7 -175.73(19) . . . . ?
C20 C15 C26 C40 178.37(19) . . . . ?
C21 C5 C6 N1 179.61(18) . . . . ?
C21 C5 C6 C12 -0.4(3) . . . . ?
C22 N6 C35 C30 -176.09(17) . . . . ?
C22 N6 C35 C39 1.3(3) . . . . ?
C22 C44 C55 C58 179.4(2) . . . . ?
C23 C14 C27 C37 -152.8(2) . . . . ?
C23 C14 C27 C39 25.1(3) . . . . ?
C23 C14 C29 C25 0.6(3) . . . . ?
C24 C36 C41 C42 178.15(19) . . . . ?
C24 C36 C45 C47 -178.79(19) . . . . ?
C24 C46 C53 C17 0.9(3) . . . . ?
C25 C8 C13 C23 1.5(3) . . . . ?
C26 C15 C19 C7 2.6(3) . . . . ?
C26 C15 C20 C42 22.6(3) . . . . ?
C26 C15 C20 C47 -155.0(2) . . . . ?
C27 C14 C23 C13 177.44(19) . . . . ?
C27 C14 C29 C25 -176.5(2) . . . . ?
C28 N4 C49 C62 0.9(3) . . . . ?
C28 C43 C52 C62 0.4(3) . . . . ?
C29 C14 C23 C13 0.3(3) . . . . ?
C29 C14 C27 C37 24.2(3) . . . . ?
C29 C14 C27 C39 -157.8(2) . . . . ?
C30 N7 C51 C54 1.1(3) . . . . ?
C30 C35 C39 C27 174.75(18) . . . . ?
C30 C38 C59 C54 1.0(3) . . . . ?
C34 C11 C17 C1 -179.99(19) . . . . ?
C34 C11 C17 C53 -1.0(3) . . . . ?
C34 C24 C36 C41 147.6(2) . . . . ?
C34 C24 C36 C45 -33.5(3) . . . . ?
C34 C24 C46 C53 -1.4(3) . . . . ?
C35 N6 C22 C37 0.5(3) . . . . ?
C35 N6 C22 C44 179.08(18) . . . . ?
C35 C30 C38 C59 177.04(19) . . . . ?
C36 C24 C34 C11 179.73(19) . . . . ?
C36 C24 C46 C53 179.5(2) . . . . ?
C36 C41 C42 C20 0.8(3) . . . . ?
C36 C45 C47 C20 0.5(3) . . . . ?
C37 C22 C44 N3 0.5(3) . . . . ?
C37 C22 C44 C55 -179.7(2) . . . . ?
C37 C27 C39 C35 1.9(3) . . . . ?
C38 C30 C35 N6 12.4(3) . . . . ?
C38 C30 C35 C39 -165.1(2) . . . . ?
C39 C27 C37 C22 -0.2(3) . . . . ?
C40 N2 C7 C16 -176.50(18) . . . . ?
C40 N2 C7 C19 0.5(3) . . . . ?
C40 C28 C43 C52 -178.4(2) . . . . ?
C41 C36 C45 C47 0.2(3) . . . . ?
C42 C20 C47 C45 -0.6(3) . . . . ?
C43 C28 C40 N2 -2.4(3) . . . . ?
C43 C28 C40 C26 175.3(2) . . . . ?
C43 C52 C62 C49 -1.0(3) . . . . ?
C43 C52 C62 C64 178.8(2) . . . . ?
C44 N3 C56 C48 0.8(3) . . . . ?
C44 C22 C37 C27 -179.56(19) . . . . ?
C44 C55 C58 C48 -0.4(3) . . . . ?
C45 C36 C41 C42 -0.8(3) . . . . ?
C46 C24 C34 C11 0.7(3) . . . . ?
C46 C24 C36 C41 -33.3(3) . . . . ?
C46 C24 C36 C45 145.6(2) . . . . ?
C47 C20 C42 C41 0.0(3) . . . . ?
C49 N4 C28 C40 177.77(19) . . . . ?
C49 N4 C28 C43 -1.6(3) . . . . ?
C50 N5 C16 C7 -177.05(19) . . . . ?
C50 N5 C16 C33 -0.2(3) . . . . ?
C50 C31 C60 C33 0.0(3) . . . . ?
C51 N7 C30 C35 -178.15(18) . . . . ?
C51 N7 C30 C38 -0.8(3) . . . . ?
C51 C54 C59 C38 -0.8(3) . . . . ?
C56 N3 C44 C22 -179.56(18) . . . . ?
C56 N3 C44 C55 0.6(3) . . . . ?
C56 C48 C58 C55 1.6(3) . . . . ?
C57 C48 C56 N3 178.1(2) . . . . ?
C57 C48 C58 C55 -178.3(2) . . . . ?
C58 C48 C56 N3 -1.8(3) . . . . ?
C60 C31 C50 N5 0.0(3) . . . . ?
C61 C31 C50 N5 -179.4(2) . . . . ?
C61 C31 C60 C33 179.3(2) . . . . ?
C63 C54 C59 C38 -179.4(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 147 electrons were 
found in a volume of 520Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[CH3OH] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.769 0.500 520.5 147.2 '8 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.418
_oxdiff_exptl_absorpt_empirical_full_min 0.295
####################################################################### 
# 
# 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_cmz-l
_database_code_depnum_ccdc_archive 'CCDC 2245970'
loop_
_audit_author_name
_audit_author_address
'Weidong Yu'
;University
China
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C109.597 H80.193 N13), 0.25(C222.387 H159.967 N26), 1.298(C3 H7 N O), 0.5(H2 O)'
_chemical_formula_sum            'C114.29 H90.18 N14.30 O1.80'
_chemical_formula_weight         1692.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1349(2)
_cell_length_b                   24.4882(3)
_cell_length_c                   26.4272(3)
_cell_angle_alpha                66.8300(10)
_cell_angle_beta                 87.7140(10)
_cell_angle_gamma                88.7170(10)
_cell_volume                     8997.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31473
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.3140
_cell_measurement_theta_min      2.9080
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3562
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            130851
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.829
_diffrn_reflns_theta_min         2.922
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  13.00   0.50    3.20    --  -46.85 102.00  43.00  182
  2  ω     -8.00  58.00   0.50    3.20    --   46.85-102.00 -59.00  132
  3  ω   -122.00 -87.00   0.50   26.50    --  -99.00-102.00 -59.00   70
  4  ω   -106.00 -61.00   0.50   26.50    --  -99.00 102.00  43.00   90
  5  ω    101.00 139.00   0.50   26.50    --   99.00 102.00  43.00   76
  6  ω     48.00 104.00   0.50   26.50    --   99.00-102.00 -59.00  112
  7  ω    -85.00 -16.00   0.50    3.20    --  -46.85 125.00  90.00  138
  8  ω    -16.00  10.00   0.50    3.20    --  -46.85  19.00  60.00   52
  9  ω   -118.00 -69.00   0.50    3.20    --  -46.85 -57.00 -90.00   98
 10  ω    -65.00 -40.00   0.50    3.20    --  -46.85 -57.00 -90.00   50
 11  ω   -100.00 -74.00   0.50    3.20    --  -46.85-125.00  60.00   52
 12  ω      0.00  29.00   0.50    3.20    --  -46.85  19.00   0.00   58
 13  ω    -18.00  44.00   0.50    3.20    --   46.85 -37.00 -60.00  124
 14  ω    -26.00  29.00   0.50    3.20    --   46.85 -19.00  30.00  110
 15  ω   -107.00 -82.00   0.50   26.50    --  -99.00 107.00-107.50   50
 16  ω   -167.00 -86.00   0.50   26.50    --  -99.00 -45.00  60.00  162
 17  ω   -109.00 -57.00   0.50   26.50    --  -99.00 115.00 128.40  104
 18  ω    -66.00 -26.00   0.50   26.50    --  -99.00  61.00   0.00   80
 19  ω    -73.00 -33.00   0.50   26.50    --  -99.00 107.00-107.50   80
 20  ω   -112.00 -86.00   0.50   26.50    --  -99.00 125.00  60.00   52
 21  ω    -68.00 -26.00   0.50   26.50    --  -99.00  61.00-180.00   84
 22  ω    -69.00 -44.00   0.50   26.50    --  -99.00  61.00-120.00   50
 23  ω   -108.00 -72.00   0.50   26.50    --  -99.00 113.00 -31.59   72
 24  ω    -71.00 -26.00   0.50   26.50    --  -99.00 125.00  60.00   90
 25  ω   -109.00 -28.00   0.50   26.50    --  -99.00 116.00  77.93  162
 26  ω   -169.00 -89.00   0.50   26.50    --  -99.00 -45.00 150.00  160
 27  ω   -111.00 -26.00   0.50   26.50    --  -99.00 125.00 150.00  170
 28  ω     26.00 105.00   0.50   26.50    --   99.00 -94.00 -60.00  158
 29  ω     27.00 108.00   0.50   26.50    --   99.00-125.00 -90.00  162
 30  ω     27.00  52.00   0.50   26.50    --   99.00 -45.00 -90.00   50
 31  ω     48.00  73.00   0.50   26.50    --   99.00 -61.00  90.00   50
 32  ω     27.00  53.00   0.50   26.50    --   99.00 -45.00  30.00   52
 33  ω     26.00  72.00   0.50   26.50    --   99.00 -61.00   0.00   92
 34  ω     27.00  52.00   0.50   26.50    --   99.00 -45.00   0.00   50
 35  ω     94.00 164.00   0.50   26.50    --   99.00 125.00   0.00  140
 36  ω    121.00 161.00   0.50   26.50    --   99.00  61.00-180.00   80
 37  ω     35.00  60.00   0.50   26.50    --   99.00 -61.00  60.00   50
 38  ω    133.00 159.00   0.50   26.50    --   99.00 125.00  90.00   52
 39  ω     94.00 123.00   0.50   26.50    --   99.00 125.00  90.00   58
 40  ω     49.00  88.00   0.50   26.50    --   99.00 -94.00  30.00   78
 41  ω     28.00  65.00   0.50   26.50    --   99.00 -61.00 -30.00   74
 42  ω     67.00 103.00   0.50   26.50    --   99.00-125.00  90.00   72
 43  ω    147.00 172.00   0.50   26.50    --   99.00 125.00 -60.00   50
 44  ω     82.00 117.00   0.50   26.50    --   99.00 125.00 -60.00   70
 45  ω    101.00 162.00   0.50   26.50    --   99.00  45.00 -30.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0326790000
_diffrn_orient_matrix_UB_12      -0.0336882000
_diffrn_orient_matrix_UB_13      0.0601147000
_diffrn_orient_matrix_UB_21      -0.0747765000
_diffrn_orient_matrix_UB_22      0.0461308000
_diffrn_orient_matrix_UB_23      -0.0082292000
_diffrn_orient_matrix_UB_31      -0.0609798000
_diffrn_orient_matrix_UB_32      -0.0376815000
_diffrn_orient_matrix_UB_33      -0.0185409000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23229
_reflns_number_total             35268
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2602
_refine_ls_number_reflns         35268
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      1.232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2886
_refine_ls_wR_factor_ref         0.3252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C17-C15 = C66-C06M
 1.54 with sigma of 0.02
 C66-C06M
 1.5 with sigma of 0.05
 C17-C19 \\sim C17-C8
 with sigma of 0.02
 C1B-C03G \\sim C1C-C03G
 with sigma of 0.02
 C1A-C06G \\sim C06G-C0
 with sigma of 0.02
 C063-C03G \\sim C058-C03G
 with sigma of 0.02
 C66-C35 \\sim C66-C20
 with sigma of 0.02
 C06F-C067 \\sim C06F-C05S
 with sigma of 0.02
 C4-C26 \\sim C26-C23
 with sigma of 0.05
 O4-N2 \\sim N1-O3
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
C17 \\sim C15 \\sim C8 \\sim C19 \\sim N12 \\sim C18 \\sim C12 \\sim C10 \\sim
N7 \\sim C11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C3 \\sim N2 \\sim C6 \\sim C16 \\sim O4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C6 \\sim N2 \\sim C3 \\sim C16 \\sim O4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C35 \\sim C06M \\sim C66 \\sim N068 \\sim C06S \\sim C14 \\sim C20: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 N2, C3, C6, C16, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C5, C06S, C14, C20, C06M, C35, C66, N068
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H05P)=Sof(C067)=Sof(H067)=Sof(C058)=Sof(H058)=Sof(C04H)=Sof(C063)=
 Sof(H063)=Sof(C05S)=Sof(H05S)=Sof(C05J)=Sof(C06F)=Sof(N06G)=Sof(C06P)=
 Sof(H06P)=Sof(C5)=Sof(C1)=Sof(N11)=Sof(C27)=Sof(H27)=Sof(C7)=Sof(H7)=Sof(N10)=
 Sof(C9)=Sof(C2)=Sof(H2A)=Sof(C25)=Sof(H25)=Sof(C32)=Sof(H32)=Sof(N068)=
 Sof(C06S)=Sof(C14)=Sof(H14)=Sof(C20)=Sof(H20)=Sof(C06M)=1-FVAR(1)
 Sof(N051)=Sof(H05W)=Sof(C05Y)=Sof(H3)=Sof(N064)=Sof(C065)=Sof(C06I)=Sof(C06N)=
 Sof(H06Q)=Sof(C06O)=Sof(H06R)=Sof(C06R)=Sof(C06T)=Sof(H06T)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C11)=Sof(H11)=Sof(N7)=Sof(C10)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19)=Sof(N12)=Sof(C18)=Sof(C12)=Sof(H12)=
 Sof(C8)=Sof(H8)=Sof(C15)=Sof(C06G)=Sof(C0)=Sof(H0)=Sof(C1C)=Sof(H1C)=Sof(C1D)=
 Sof(C1B)=Sof(H1B)=Sof(C1A)=Sof(H1A)=Sof(C24)=Sof(N1)=Sof(C26)=Sof(H26)=Sof(O3)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(H66)=FVAR(1)
6.a Riding coordinates:
 C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), O1(H1D,H1E)
6.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00K(H00K), C00O(H00O), C00U(H00U), C00V(H00V),
 C00Y(H00Y), C010(H010), C011(H011), C018(H018), C01A(H01A), C01C(H01C),
 C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01N(H01N),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020), C022(H022), C023(H023),
 C025(H025), C026(H026), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02J(H02J), C02K(H02K), C02M(H02M),
 C02O(H02O), C02P(H02P), C02R(H02R), C02T(H02T), C02Y(H02Y), C02Z(H02Z),
 C031(H031), C032(H032), C033(H033), C037(H037), C03A(H03D), C03E(H03E),
 C03F(H03F), C03I(H03I), C03J(H03J), C03M(H03M), C03P(H03P), C03T(H03T),
 C03V(H03V), C03Z(H03Z), C041(H041), C043(H043), C044(H044), C047(H047),
 C049(H049), C04A(H04A), C04B(H04B), C04E(H04E), C04J(H04J), C04L(H04L),
 C04M(H04M), C04P(H04P), C04Q(H04Q), C04R(H04R), C04S(H04S), C04T(H04T),
 C04U(H04U), C04Y(H04Y), C04Z(H04Z), C050(H050), C052(H052), C056(H056),
 C057(H057), C05A(H05Q), C05B(H05T), C05E(H05Y), C05F(H05G), C05H(H05K),
 C05I(H05L), C05L(H05), C05M(H5), C05R(H05R), C05U(H1), C05V(H2), C05W(H05P),
 C05W(H05W), C05Y(H3), C05Z(H05Z), C062(H062), C067(H067), C058(H058),
 C063(H063), C05S(H05S), C06A(H06D), C06E(H06E), C06H(H06H), C06N(H06Q),
 C06O(H06R), C06P(H06P), C06Q(H06S), C06T(H06T), C16(H16), C11(H11), C19(H19),
 C12(H12), C8(H8), C27(H27), C7(H7), C2(H2A), C25(H25), C32(H32), C0(H0),
 C1C(H1C), C1B(H1B), C1A(H1A), C26(H26), C14(H14), C20(H20)
6.c Fitted hexagon refined as free rotating group:
 C35(N068,C06S,C14,C20,C06M)
6.d Idealised Me refined as rotating group:
 C03N(H03G,H03H,H03K), C03U(H03A,H03B,H03C), C04K(H04C,H04D,H04F), C04W(H04G,
 H04H,H04I), C054(H05A,H05B,H05C), C059(H05D,H05E,H05F), C05C(H05U,H05V,H05X),
 C05G(H05H,H05I,H05J), C05K(H4,H,HA), C05O(H05M,H05N,H05O), C061(H06J,H06K,
 H06L), C069(H06A,H06B,H06C), C06B(H06M,H06N,H06O), C06C(H06U,H06V,H06W),
 C06J(H06F,H06G,H06I), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C6(H6A,H6B,
 H6C), C4(H4A,H4B,H4C), C23(H23A,H23B,H23C)
6.e :
 C66(H66)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.35768(16) 0.49554(10) 0.43451(10) 0.0393(5) Uani 1 1 d . . . . .
N002 N 0.14347(16) 0.42943(11) 0.57139(11) 0.0434(6) Uani 1 1 d . . . . .
N003 N -0.11936(18) 0.25881(11) 0.24996(10) 0.0470(6) Uani 1 1 d . . . . .
N004 N -0.29433(17) 0.20780(11) 0.35687(10) 0.0438(5) Uani 1 1 d . . . . .
N005 N -0.20212(18) 0.40218(12) 0.23830(12) 0.0507(6) Uani 1 1 d . . . . .
N006 N -0.38150(18) 0.35111(12) 0.34328(11) 0.0490(6) Uani 1 1 d . . . . .
N007 N -0.14955(19) 0.08155(12) 0.38323(12) 0.0522(6) Uani 1 1 d . . . . .
N008 N 0.85961(17) 0.10736(11) 0.60331(11) 0.0481(6) Uani 1 1 d . . . . .
N009 N 0.90440(19) 0.22328(12) 0.65040(13) 0.0546(7) Uani 1 1 d . . . . .
C00A C 0.35572(18) 0.43663(12) 0.43616(11) 0.0383(6) Uani 1 1 d . . . . .
C00B C 0.41818(19) 0.33799(12) 0.46747(11) 0.0394(6) Uani 1 1 d . . . . .
C00C C 0.09238(19) 0.35728(13) 0.53702(12) 0.0407(6) Uani 1 1 d . . . . .
H00C H 0.045424 0.383581 0.519724 0.049 Uiso 1 1 calc R U . . .
C00D C 0.21831(19) 0.34369(12) 0.38345(11) 0.0393(6) Uani 1 1 d . . . . .
C00E C 0.28965(19) 0.42038(12) 0.40971(11) 0.0386(6) Uani 1 1 d . . . . .
H00E H 0.246055 0.448595 0.390365 0.046 Uiso 1 1 calc R U . . .
N00F N 0.7640(2) 0.02726(13) 0.53034(13) 0.0584(7) Uani 1 1 d . . . . .
C00G C 0.0374(2) 0.28646(13) 0.49913(12) 0.0408(6) Uani 1 1 d . . . . .
C00H C 0.28744(19) 0.36237(12) 0.41162(11) 0.0383(6) Uani 1 1 d . . . . .
C00I C 0.35317(18) 0.57135(12) 0.46414(12) 0.0407(6) Uani 1 1 d . . . . .
C00J C 0.38727(17) 0.45631(12) 0.63294(12) 0.0381(6) Uani 1 1 d . . . . .
C00K C 0.35293(19) 0.32217(12) 0.44065(11) 0.0406(6) Uani 1 1 d . . . . .
H00K H 0.352554 0.282844 0.441976 0.049 Uiso 1 1 calc R U . . .
C00L C 0.15182(19) 0.37303(12) 0.56737(12) 0.0405(6) Uani 1 1 d . . . . .
C00M C 0.35179(19) 0.54846(12) 0.38798(12) 0.0417(6) Uani 1 1 d . . . . .
C00N C 0.48903(19) 0.29499(12) 0.49530(12) 0.0413(6) Uani 1 1 d . . . . .
C00O C 0.1126(2) 0.36795(13) 0.31112(12) 0.0443(6) Uani 1 1 d . . . . .
H00O H 0.085337 0.396904 0.280075 0.053 Uiso 1 1 calc R U . . .
C00P C 0.36063(18) 0.50976(12) 0.48061(12) 0.0375(6) Uani 1 1 d . . . . .
C00Q C 0.37298(17) 0.49593(12) 0.57491(12) 0.0382(6) Uani 1 1 d . . . . .
N00R N 0.7236(2) 0.18057(14) 0.76698(15) 0.0649(8) Uani 1 1 d . . . . .
C00S C -0.1602(2) 0.24022(13) 0.40949(12) 0.0418(6) Uani 1 1 d . . . . .
C00T C 0.0164(2) 0.29072(13) 0.30211(12) 0.0424(6) Uani 1 1 d . . . . .
C00U C 0.2209(2) 0.33516(13) 0.59286(12) 0.0423(6) Uani 1 1 d . . . . .
H00U H 0.262103 0.346957 0.612732 0.051 Uiso 1 1 calc R U . . .
C00V C 0.41991(19) 0.39590(12) 0.46496(11) 0.0401(6) Uani 1 1 d . . . . .
H00V H 0.464696 0.407489 0.482819 0.048 Uiso 1 1 calc R U . . .
C00W C -0.0903(2) 0.25596(12) 0.43937(12) 0.0407(6) Uani 1 1 d . . . . .
N00X N 0.0956(2) 0.59757(15) 0.09528(14) 0.0717(9) Uani 1 1 d . . . . .
C00Y C 0.17636(19) 0.38532(13) 0.33777(12) 0.0428(6) Uani 1 1 d . . . . .
H00Y H 0.191890 0.426039 0.324910 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.14903(18) 0.43999(15) 0.61921(15) 0.0473(7) Uani 1 1 d . . . . .
C010 C 0.1304(2) 0.26724(13) 0.37392(12) 0.0427(6) Uani 1 1 d . . . . .
H010 H 0.115349 0.226475 0.386261 0.051 Uiso 1 1 calc R U . . .
C011 C 0.36860(18) 0.47165(12) 0.53530(12) 0.0392(6) Uani 1 1 d . . . . .
H011 H 0.371033 0.429860 0.545624 0.047 Uiso 1 1 calc R U . . .
C012 C 0.2301(2) 0.27950(13) 0.58944(12) 0.0407(6) Uani 1 1 d . . . . .
C013 C -0.2245(2) 0.17188(13) 0.37702(12) 0.0430(6) Uani 1 1 d . . . . .
C014 C -0.2023(2) 0.34821(14) 0.23631(12) 0.0454(7) Uani 1 1 d . . . . .
N015 N 0.6870(2) 0.06368(13) 0.71937(13) 0.0616(7) Uani 1 1 d . . . . .
C016 C 0.10127(19) 0.30271(13) 0.53176(12) 0.0404(6) Uani 1 1 d . . . . .
C017 C 0.3032(2) 0.23904(13) 0.61637(12) 0.0425(6) Uani 1 1 d . . . . .
C018 C 0.1939(2) 0.28410(13) 0.40082(12) 0.0427(6) Uani 1 1 d . . . . .
H018 H 0.221447 0.254861 0.431555 0.051 Uiso 1 1 calc R U . . .
C019 C 0.0879(2) 0.30874(13) 0.32911(12) 0.0416(6) Uani 1 1 d . . . . .
C01A C 0.0022(2) 0.32923(12) 0.45123(12) 0.0413(6) Uani 1 1 d . . . . .
H01A H 0.021655 0.369183 0.438454 0.050 Uiso 1 1 calc R U . . .
C01B C 0.34824(19) 0.59626(13) 0.40491(13) 0.0433(6) Uani 1 1 d . . . . .
C01C C 0.36234(18) 0.55804(13) 0.55856(13) 0.0419(6) Uani 1 1 d . . . . .
H01C H 0.362797 0.574511 0.585638 0.050 Uiso 1 1 calc R U . . .
C01D C 0.6293(2) 0.21622(12) 0.54359(13) 0.0437(6) Uani 1 1 d . . . . .
C01E C 0.1698(2) 0.26454(13) 0.55849(12) 0.0421(6) Uani 1 1 d . . . . .
H01E H 0.175654 0.227201 0.555519 0.050 Uiso 1 1 calc R U . . .
C01F C -0.1231(2) 0.31009(13) 0.25739(12) 0.0429(6) Uani 1 1 d . . . . .
C01G C -0.1567(2) 0.18633(13) 0.40332(12) 0.0425(6) Uani 1 1 d . . . . .
H01G H -0.108450 0.159736 0.416930 0.051 Uiso 1 1 calc R U . . .
C01H C 0.3545(2) 0.55737(13) 0.33269(12) 0.0450(6) Uani 1 1 d . . . . .
H01H H 0.358154 0.524485 0.322153 0.054 Uiso 1 1 calc R U . . .
C01I C 0.5303(2) 0.26206(13) 0.46853(13) 0.0451(6) Uani 1 1 d . . . . .
H01I H 0.510524 0.265863 0.433617 0.054 Uiso 1 1 calc R U . . .
C01J C 0.4245(2) 0.39979(13) 0.64668(12) 0.0437(6) Uani 1 1 d . . . . .
H01J H 0.443309 0.387493 0.618044 0.052 Uiso 1 1 calc R U . . .
C01K C -0.2974(2) 0.26048(13) 0.36194(12) 0.0434(6) Uani 1 1 d . . . . .
C01L C 0.12104(19) 0.55389(13) 0.43407(16) 0.0499(7) Uani 1 1 d . . . . .
C01M C -0.2234(2) 0.11449(13) 0.36998(12) 0.0452(7) Uani 1 1 d . . . . .
C01N C -0.0566(2) 0.32741(14) 0.28266(12) 0.0449(6) Uani 1 1 d . . . . .
H01N H -0.061154 0.364291 0.286636 0.054 Uiso 1 1 calc R U . . .
C01O C -0.3773(2) 0.29777(13) 0.34049(12) 0.0437(6) Uani 1 1 d . . . . .
C01P C -0.2311(2) 0.27808(13) 0.38771(12) 0.0440(6) Uani 1 1 d . . . . .
H01P H -0.234568 0.315702 0.390264 0.053 Uiso 1 1 calc R U . . .
C01Q C -0.0602(2) 0.31411(13) 0.42244(12) 0.0410(6) Uani 1 1 d . . . . .
H01Q H -0.083160 0.344016 0.390267 0.049 Uiso 1 1 calc R U . . .
C01R C 0.35135(19) 0.59511(13) 0.50434(13) 0.0425(6) Uani 1 1 d . . . . .
H01R H 0.342587 0.636544 0.494327 0.051 Uiso 1 1 calc R U . . .
C01S C 0.0739(2) 0.52270(13) 0.35983(14) 0.0496(7) Uani 1 1 d . . . . .
H01S H 0.051382 0.487276 0.387726 0.060 Uiso 1 1 calc R U . . .
C01T C 0.12842(19) 0.49534(13) 0.47185(14) 0.0451(7) Uani 1 1 d . . . . .
H01T H 0.128313 0.463578 0.459768 0.054 Uiso 1 1 calc R U . . .
C01U C 0.4090(2) 0.37775(14) 0.74425(13) 0.0463(7) Uani 1 1 d . . . . .
C01V C 0.51760(19) 0.28692(12) 0.54713(12) 0.0417(6) Uani 1 1 d . . . . .
H01V H 0.489816 0.308512 0.566453 0.050 Uiso 1 1 calc R U . . .
C01W C 0.6001(2) 0.22362(13) 0.49202(13) 0.0465(7) Uani 1 1 d . . . . .
H01W H 0.628104 0.202182 0.472628 0.056 Uiso 1 1 calc R U . . .
C01X C 0.36383(19) 0.47312(14) 0.67642(13) 0.0449(7) Uani 1 1 d . . . . .
H01X H 0.340039 0.511710 0.668631 0.054 Uiso 1 1 calc R U . . .
C01Y C -0.0533(2) 0.21303(13) 0.48547(12) 0.0462(7) Uani 1 1 d . . . . .
H01Y H -0.070944 0.172843 0.496973 0.055 Uiso 1 1 calc R U . . .
C01Z C 0.13590(18) 0.48386(13) 0.52697(14) 0.0451(7) Uani 1 1 d . . . . .
C020 C 0.0196(2) 0.23734(14) 0.29489(12) 0.0458(7) Uani 1 1 d . . . . .
H020 H 0.068254 0.210900 0.307769 0.055 Uiso 1 1 calc R U . . .
C021 C -0.0485(2) 0.22285(14) 0.26881(13) 0.0479(7) Uani 1 1 d . . . . .
C022 C 0.5858(2) 0.24794(12) 0.57091(13) 0.0434(6) Uani 1 1 d . . . . .
H022 H 0.603440 0.242668 0.606657 0.052 Uiso 1 1 calc R U . . .
C023 C 0.3745(2) 0.43472(15) 0.73065(13) 0.0472(7) Uani 1 1 d . . . . .
H023 H 0.357936 0.447566 0.759269 0.057 Uiso 1 1 calc R U . . .
C024 C 0.1103(2) 0.56590(13) 0.37479(15) 0.0502(7) Uani 1 1 d . . . . .
C025 C 0.4348(2) 0.36142(14) 0.70065(12) 0.0478(7) Uani 1 1 d . . . . .
H025 H 0.459793 0.323150 0.708419 0.057 Uiso 1 1 calc R U . . .
C026 C 0.4107(2) 0.20151(14) 0.68831(13) 0.0481(7) Uani 1 1 d . . . . .
H026 H 0.434655 0.202400 0.720656 0.058 Uiso 1 1 calc R U . . .
C027 C -0.3447(2) 0.42283(15) 0.19600(12) 0.0487(7) Uani 1 1 d . . . . .
C028 C 0.4463(2) 0.16214(13) 0.66610(13) 0.0479(7) Uani 1 1 d . . . . .
C029 C 0.0091(2) 0.22753(13) 0.51510(12) 0.0452(7) Uani 1 1 d . . . . .
H029 H 0.033021 0.197224 0.546656 0.054 Uiso 1 1 calc R U . . .
C02A C -0.4453(2) 0.27664(15) 0.31944(13) 0.0498(7) Uani 1 1 d . . . . .
H02A H -0.441066 0.238460 0.318107 0.060 Uiso 1 1 calc R U . . .
C02B C 0.3381(2) 0.19874(13) 0.59496(13) 0.0458(7) Uani 1 1 d . . . . .
H02B H 0.313480 0.197162 0.563052 0.055 Uiso 1 1 calc R U . . .
C02C C -0.2725(2) 0.32884(15) 0.21587(13) 0.0499(7) Uani 1 1 d . . . . .
H02C H -0.272208 0.289972 0.216026 0.060 Uiso 1 1 calc R U . . .
C02D C 0.3415(2) 0.23896(13) 0.66407(13) 0.0458(7) Uani 1 1 d . . . . .
H02D H 0.319034 0.265391 0.679938 0.055 Uiso 1 1 calc R U . . .
N02E N 0.4434(3) 0.39037(16) 0.93145(13) 0.0713(9) Uani 1 1 d . . . . .
C02F C 0.9135(2) 0.17174(14) 0.64410(14) 0.0482(7) Uani 1 1 d . . . . .
C02G C 0.4074(2) 0.16137(13) 0.61932(13) 0.0485(7) Uani 1 1 d . . . . .
H02G H 0.429260 0.134406 0.603910 0.058 Uiso 1 1 calc R U . . .
C02H C 0.0701(2) 0.53048(15) 0.30517(15) 0.0544(8) Uani 1 1 d . . . . .
H02H H 0.045286 0.500332 0.296104 0.065 Uiso 1 1 calc R U . . .
C02I C 0.7071(2) 0.17729(13) 0.56638(13) 0.0472(7) Uani 1 1 d . . . . .
C02J C 0.7686(2) 0.19196(13) 0.59669(13) 0.0455(7) Uani 1 1 d . . . . .
H02J H 0.759935 0.226022 0.605148 0.055 Uiso 1 1 calc R U . . .
C02K C 0.3436(2) 0.65367(13) 0.36496(14) 0.0489(7) Uani 1 1 d . . . . .
H02K H 0.339260 0.686531 0.375519 0.059 Uiso 1 1 calc R U . . .
C02L C 0.8432(2) 0.15592(14) 0.61447(14) 0.0486(7) Uani 1 1 d . . . . .
C02M C 0.5906(2) 0.14432(14) 0.71425(13) 0.0515(7) Uani 1 1 d . . . . .
H02M H 0.581170 0.179161 0.721369 0.062 Uiso 1 1 calc R U . . .
C02N C 0.13927(19) 0.53013(15) 0.54606(16) 0.0521(8) Uani 1 1 d . . . . .
C02O C 0.1266(2) 0.60013(15) 0.45303(19) 0.0577(9) Uani 1 1 d . . . . .
H02O H 0.123272 0.640214 0.427384 0.069 Uiso 1 1 calc R U . . .
C02P C -0.2716(2) 0.43750(16) 0.21838(15) 0.0535(8) Uani 1 1 d . . . . .
H02P H -0.271184 0.475786 0.219525 0.064 Uiso 1 1 calc R U . . .
C02Q C -0.5248(2) 0.36730(15) 0.30198(13) 0.0496(7) Uani 1 1 d . . . . .
C02R C 0.1504(2) 0.39968(17) 0.67297(15) 0.0526(8) Uani 1 1 d . . . . .
H02R H 0.150551 0.358247 0.681250 0.063 Uiso 1 1 calc R U . . .
N02S N 0.0275(2) 0.13432(15) 0.27212(16) 0.0734(9) Uani 1 1 d . . . . .
C02T C 0.1367(2) 0.58837(15) 0.50784(19) 0.0600(10) Uani 1 1 d . . . . .
H02T H 0.141887 0.620185 0.519525 0.072 Uiso 1 1 calc R U . . .
C02U C 0.14717(19) 0.50193(16) 0.60491(17) 0.0554(9) Uani 1 1 d . . . . .
C02V C 0.3516(2) 0.61558(14) 0.29259(13) 0.0513(7) Uani 1 1 d . . . . .
N02W N 0.3072(3) 0.6823(2) -0.05035(15) 0.0921(13) Uani 1 1 d . . . . .
C02X C 0.5263(2) 0.12589(14) 0.68825(13) 0.0517(7) Uani 1 1 d . . . . .
C02Y C -0.5190(2) 0.31185(15) 0.30053(14) 0.0519(7) Uani 1 1 d . . . . .
H02Y H -0.566109 0.297697 0.286395 0.062 Uiso 1 1 calc R U . . .
C02Z C 0.4206(2) 0.35445(16) 0.84523(13) 0.0528(7) Uani 1 1 d . . . . .
H02Z H 0.419708 0.395661 0.837935 0.063 Uiso 1 1 calc R U . . .
C030 C 0.8226(2) 0.04103(13) 0.56038(14) 0.0488(7) Uani 1 1 d . . . . .
C031 C 0.7243(2) 0.12690(13) 0.55533(14) 0.0492(7) Uani 1 1 d . . . . .
H031 H 0.683918 0.115424 0.534777 0.059 Uiso 1 1 calc R U . . .
C032 C -0.2974(2) 0.09577(15) 0.35091(14) 0.0526(8) Uani 1 1 d . . . . .
H032 H -0.348803 0.120154 0.340782 0.063 Uiso 1 1 calc R U . . .
C033 C -0.4536(2) 0.38413(15) 0.32450(13) 0.0514(7) Uani 1 1 d . . . . .
H033 H -0.456808 0.421960 0.326625 0.062 Uiso 1 1 calc R U . . .
C034 C 0.7386(3) 0.13076(16) 0.75712(15) 0.0584(8) Uani 1 1 d . . . . .
C035 C 0.8004(2) 0.09333(13) 0.57423(13) 0.0476(7) Uani 1 1 d . . . . .
C036 C 0.3522(2) 0.62675(15) 0.23330(14) 0.0540(8) Uani 1 1 d . . . . .
C037 C -0.3432(2) 0.36705(16) 0.19518(13) 0.0519(8) Uani 1 1 d . . . . .
H037 H -0.391193 0.354576 0.180279 0.062 Uiso 1 1 calc R U . . .
C038 C 1.0430(2) 0.20457(15) 0.69617(14) 0.0517(7) Uani 1 1 d . . . . .
C039 C 0.1023(2) 0.58205(15) 0.26331(16) 0.0591(9) Uani 1 1 d . . . . .
C03A C 1.0523(2) 0.15226(16) 0.68835(15) 0.0557(8) Uani 1 1 d . . . . .
H03D H 1.103191 0.127868 0.700854 0.067 Uiso 1 1 calc R U . . .
C03B C 0.6682(3) 0.11193(16) 0.72976(15) 0.0587(8) Uani 1 1 d . . . . .
N03C N 0.0631(3) 0.43965(16) 0.16568(14) 0.0816(10) Uani 1 1 d . . . . .
C03D C 0.8619(3) -0.05298(15) 0.53091(15) 0.0573(8) Uani 1 1 d . . . . .
C03E C 0.3451(2) 0.66294(14) 0.31008(14) 0.0541(8) Uani 1 1 d . . . . .
H03E H 0.341726 0.702437 0.283218 0.065 Uiso 1 1 calc R U . . .
C03F C 0.9873(2) 0.13553(15) 0.66221(14) 0.0531(8) Uani 1 1 d . . . . .
H03F H 0.993078 0.099544 0.656686 0.064 Uiso 1 1 calc R U . . .
C03G C 0.1517(2) 0.42038(19) 0.71548(17) 0.0603(10) Uani 1 1 d D . . . .
C03H C -0.0458(2) 0.16760(15) 0.25870(14) 0.0539(8) Uani 1 1 d . . . . .
C03I C -0.1484(3) 0.02911(16) 0.37899(17) 0.0589(8) Uani 1 1 d . . . . .
H03I H -0.095669 0.006035 0.388290 0.071 Uiso 1 1 calc R U . . .
C03J C -0.2938(2) 0.04127(17) 0.34726(16) 0.0594(9) Uani 1 1 d . . . . .
H03J H -0.343314 0.027763 0.334529 0.071 Uiso 1 1 calc R U . . .
C03K C 0.4171(3) 0.33550(16) 0.80201(14) 0.0587(9) Uani 1 1 d . . . . .
C03L C -0.2185(3) 0.00574(16) 0.36199(17) 0.0624(9) Uani 1 1 d . . . . .
C03M C 0.1374(2) 0.61835(15) 0.33282(18) 0.0633(9) Uani 1 1 d . . . . .
H03M H 0.158798 0.649625 0.341602 0.076 Uiso 1 1 calc R U . . .
C03N C -0.4183(2) 0.46662(17) 0.17327(15) 0.0600(8) Uani 1 1 d . . . . .
H03G H -0.442709 0.479076 0.201995 0.090 Uiso 1 1 calc R U . . .
H03H H -0.464842 0.448062 0.160858 0.090 Uiso 1 1 calc R U . . .
H03K H -0.395513 0.501363 0.142099 0.090 Uiso 1 1 calc R U . . .
O03O O -0.6554(3) 0.1517(2) 0.49340(18) 0.1160(14) Uani 1 1 d . . . . .
C03P C 0.9685(3) 0.23836(16) 0.67556(16) 0.0593(9) Uani 1 1 d . . . . .
H03P H 0.962370 0.275141 0.679598 0.071 Uiso 1 1 calc R U . . .
C03Q C 0.4328(3) 0.33271(18) 0.94499(14) 0.0630(9) Uani 1 1 d . . . . .
C03R C 0.3438(3) 0.64910(19) 0.11953(15) 0.0698(10) Uani 1 1 d . . . . .
C03S C 0.1027(2) 0.58784(16) 0.20457(16) 0.0636(9) Uani 1 1 d . . . . .
C03T C 0.9001(3) 0.00886(16) 0.57723(18) 0.0626(9) Uani 1 1 d . . . . .
H03T H 0.939847 0.019119 0.598957 0.075 Uiso 1 1 calc R U . . .
C03U C -0.6019(2) 0.40855(17) 0.28003(15) 0.0598(8) Uani 1 1 d . . . . .
H03A H -0.586622 0.437596 0.242954 0.090 Uiso 1 1 calc R U . . .
H03B H -0.616263 0.429363 0.304325 0.090 Uiso 1 1 calc R U . . .
H03C H -0.653221 0.385585 0.278499 0.090 Uiso 1 1 calc R U . . .
C03V C 0.1491(2) 0.5224(2) 0.6475(2) 0.0710(13) Uani 1 1 d . . . . .
H03V H 0.149045 0.563796 0.639361 0.085 Uiso 1 1 calc R U . . .
N03W N -0.5264(4) 0.1041(2) 0.48470(17) 0.0934(14) Uani 1 1 d . . . . .
C03X C 0.0749(3) 0.49211(18) 0.12399(16) 0.0657(9) Uani 1 1 d . . . . .
C03Y C 0.0899(3) 0.54454(17) 0.13765(16) 0.0649(9) Uani 1 1 d . . . . .
C03Z C 0.5452(3) 0.07470(16) 0.67880(16) 0.0625(9) Uani 1 1 d . . . . .
H03Z H 0.503164 0.060084 0.661577 0.075 Uiso 1 1 calc R U . . .
C040 C 0.6254(3) 0.04475(16) 0.69441(15) 0.0624(9) Uani 1 1 d . . . . .
C041 C 0.1337(3) 0.62594(15) 0.27787(18) 0.0649(10) Uani 1 1 d . . . . .
H041 H 0.153311 0.662217 0.249835 0.078 Uiso 1 1 calc R U . . .
C042 C 0.4253(3) 0.31269(18) 0.89904(15) 0.0705(11) Uani 1 1 d . . . . .
C043 C 0.9191(3) -0.03805(16) 0.56226(18) 0.0653(9) Uani 1 1 d . . . . .
H043 H 0.972222 -0.060220 0.573699 0.078 Uiso 1 1 calc R U . . .
C044 C 0.7843(3) -0.01867(16) 0.51693(17) 0.0622(9) Uani 1 1 d . . . . .
H044 H 0.742786 -0.029030 0.496215 0.075 Uiso 1 1 calc R U . . .
C045 C 0.1069(3) 0.64519(18) 0.10626(18) 0.0724(11) Uani 1 1 d . . . . .
C046 C 0.3343(3) 0.6608(2) 0.06075(16) 0.0760(12) Uani 1 1 d . . . . .
C047 C -0.1167(3) 0.15150(16) 0.23573(16) 0.0624(9) Uani 1 1 d . . . . .
H047 H -0.168766 0.175350 0.227199 0.075 Uiso 1 1 calc R U . . .
N048 N 0.1347(4) 0.75021(17) 0.06851(17) 0.1021(15) Uani 1 1 d . . . . .
C049 C 0.0945(3) 0.53826(17) 0.19214(16) 0.0651(9) Uani 1 1 d . . . . .
H049 H 0.091975 0.499820 0.220959 0.078 Uiso 1 1 calc R U . . .
C04A C 0.1100(3) 0.64203(17) 0.16026(18) 0.0727(11) Uani 1 1 d . . . . .
H04A H 0.117181 0.677283 0.166523 0.087 Uiso 1 1 calc R U . . .
C04B C 0.8171(3) 0.09965(19) 0.77079(19) 0.0697(10) Uani 1 1 d . . . . .
H04B H 0.826909 0.064959 0.763473 0.084 Uiso 1 1 calc R U . . .
C04C C 0.0380(3) 0.3938(2) 0.10206(17) 0.0720(10) Uani 1 1 d . . . . .
C04D C 0.8671(3) 0.16970(19) 0.80583(19) 0.0682(10) Uani 1 1 d . . . . .
C04E C -0.1105(3) 0.10041(17) 0.22552(19) 0.0736(11) Uani 1 1 d . . . . .
H04E H -0.158852 0.088506 0.210493 0.088 Uiso 1 1 calc R U . . .
N04F N 0.2888(3) 0.5253(3) 0.00423(19) 0.1009(13) Uani 1 1 d . . . . .
N04G N 0.2234(3) 0.2973(3) 1.06994(16) 0.1090(18) Uani 1 1 d . . . . .
C04I C 0.4605(3) 0.3724(2) 1.02692(16) 0.0701(11) Uani 1 1 d . . . . .
C04J C 0.1510(2) 0.4819(2) 0.7014(2) 0.0785(15) Uani 1 1 d . . . . .
H04J H 0.151912 0.496148 0.729975 0.094 Uiso 1 1 calc R U . . .
C04K C 1.1106(3) 0.22418(18) 0.72540(17) 0.0643(9) Uani 1 1 d . . . . .
H04C H 1.130788 0.189856 0.757238 0.097 Uiso 1 1 calc R U . . .
H04D H 1.084135 0.253798 0.737893 0.097 Uiso 1 1 calc R U . . .
H04F H 1.161023 0.241705 0.700152 0.097 Uiso 1 1 calc R U . . .
C04L C 0.7864(3) 0.19770(19) 0.7908(2) 0.0724(11) Uani 1 1 d . . . . .
H04L H 0.775065 0.232193 0.798236 0.087 Uiso 1 1 calc R U . . .
C04M C 0.0726(3) 0.4968(2) 0.06981(18) 0.0819(12) Uani 1 1 d . . . . .
H04M H 0.083525 0.533903 0.040183 0.098 Uiso 1 1 calc R U . . .
C04N C 0.6486(3) -0.00879(17) 0.68325(16) 0.0685(10) Uani 1 1 d . . . . .
C04O C 0.2962(3) 0.6282(3) -0.01057(17) 0.0838(14) Uani 1 1 d . . . . .
C04P C 0.3096(3) 0.6152(2) 0.04462(16) 0.0806(13) Uani 1 1 d . . . . .
H04P H 0.302164 0.575808 0.071271 0.097 Uiso 1 1 calc R U . . .
C04Q C 0.3567(3) 0.68354(18) 0.19205(16) 0.0783(12) Uani 1 1 d . . . . .
H04Q H 0.364037 0.716258 0.202222 0.094 Uiso 1 1 calc R U . . .
C04R C 0.4347(3) 0.2924(2) 0.99923(16) 0.0781(12) Uani 1 1 d . . . . .
H04R H 0.426927 0.251133 1.008430 0.094 Uiso 1 1 calc R U . . .
C04S C 0.4481(3) 0.3136(2) 1.03972(16) 0.0810(13) Uani 1 1 d . . . . .
H04S H 0.448683 0.286607 1.077166 0.097 Uiso 1 1 calc R U . . .
C04T C 0.0545(3) 0.4480(2) 0.05944(19) 0.0831(13) Uani 1 1 d . . . . .
H04T H 0.053166 0.451261 0.022443 0.100 Uiso 1 1 calc R U . . .
C04U C 0.8807(3) 0.1191(2) 0.7950(2) 0.0776(12) Uani 1 1 d . . . . .
H04U H 0.934848 0.097693 0.804451 0.093 Uiso 1 1 calc R U . . .
C04V C 0.1135(3) 0.70264(18) 0.05871(19) 0.0801(13) Uani 1 1 d . . . . .
C04W C 0.8790(3) -0.10310(18) 0.51212(19) 0.0719(10) Uani 1 1 d . . . . .
H04G H 0.909809 -0.087787 0.475995 0.108 Uiso 1 1 calc R U . . .
H04H H 0.822560 -0.120468 0.509370 0.108 Uiso 1 1 calc R U . . .
H04I H 0.915616 -0.133595 0.538771 0.108 Uiso 1 1 calc R U . . .
C04X C -0.0329(4) 0.06615(18) 0.2373(2) 0.0811(13) Uani 1 1 d . . . . .
C04Y C 0.3512(4) 0.69425(19) 0.13745(17) 0.0835(13) Uani 1 1 d . . . . .
H04Y H 0.352396 0.734127 0.111161 0.100 Uiso 1 1 calc R U . . .
C04Z C 0.0457(4) 0.3925(2) 0.15429(17) 0.0812(12) Uani 1 1 d . . . . .
H04Z H 0.038252 0.355332 0.184426 0.097 Uiso 1 1 calc R U . . .
C050 C 0.3412(4) 0.5924(2) 0.15974(17) 0.0903(15) Uani 1 1 d . . . . .
H050 H 0.336829 0.559603 0.149322 0.108 Uiso 1 1 calc R U . . .
N051 N 0.4466(4) 0.2517(2) 0.91298(19) 0.0517(12) Uani 0.597(3) 1 d . . P A 1
C052 C 0.4563(3) 0.4088(2) 0.97147(18) 0.0790(12) Uani 1 1 d . . . . .
H052 H 0.463140 0.450225 0.961376 0.095 Uiso 1 1 calc R U . . .
C053 C 0.6905(4) -0.1072(2) 0.6605(2) 0.0890(15) Uani 1 1 d . . . . .
C054 C -0.2131(3) -0.0552(2) 0.3602(3) 0.0933(16) Uani 1 1 d . . . . .
H05A H -0.152002 -0.069841 0.365492 0.140 Uiso 1 1 calc R U . . .
H05B H -0.232341 -0.052749 0.324336 0.140 Uiso 1 1 calc R U . . .
H05C H -0.251621 -0.082557 0.389462 0.140 Uiso 1 1 calc R U . . .
C055 C 0.2667(3) 0.5811(3) -0.02786(17) 0.0872(15) Uani 1 1 d . . . . .
C056 C 0.7505(4) -0.08391(19) 0.6812(2) 0.0873(14) Uani 1 1 d . . . . .
H056 H 0.807965 -0.101114 0.688118 0.105 Uiso 1 1 calc R U . . .
C057 C 0.3448(4) 0.58218(18) 0.21483(16) 0.0847(14) Uani 1 1 d . . . . .
H057 H 0.341994 0.542356 0.241143 0.102 Uiso 1 1 calc R U . . .
C059 C 0.0137(3) 0.3393(2) 0.0935(2) 0.0860(13) Uani 1 1 d . . . . .
H05D H -0.047503 0.342886 0.081621 0.129 Uiso 1 1 calc R U . . .
H05E H 0.019284 0.304366 0.128020 0.129 Uiso 1 1 calc R U . . .
H05F H 0.053330 0.334777 0.065076 0.129 Uiso 1 1 calc R U . . .
C05A C 0.0316(3) 0.0854(2) 0.2616(2) 0.0837(13) Uani 1 1 d . . . . .
H05Q H 0.083573 0.061640 0.271690 0.100 Uiso 1 1 calc R U . . .
C05B C 0.2177(3) 0.5952(3) -0.07434(18) 0.0932(16) Uani 1 1 d . . . . .
H05T H 0.203478 0.635448 -0.095963 0.112 Uiso 1 1 calc R U . . .
C05C C 0.4793(4) 0.3972(3) 1.0689(2) 0.0917(15) Uani 1 1 d . . . . .
H05U H 0.452805 0.371690 1.104637 0.138 Uiso 1 1 calc R U . . .
H05V H 0.454043 0.437318 1.057438 0.138 Uiso 1 1 calc R U . . .
H05X H 0.543402 0.398930 1.072064 0.138 Uiso 1 1 calc R U . . .
C05D C 0.3320(4) 0.7255(3) -0.03548(19) 0.0973(17) Uani 1 1 d . . . . .
C05E C 0.3466(4) 0.7168(3) 0.01823(17) 0.0916(15) Uani 1 1 d . . . . .
H05Y H 0.365302 0.749081 0.026509 0.110 Uiso 1 1 calc R U . . .
C05F C 0.0986(4) 0.7067(2) 0.0060(2) 0.0868(13) Uani 1 1 d . . . . .
H05G H 0.085155 0.672013 0.000034 0.104 Uiso 1 1 calc R U . . .
C05G C 0.9343(3) 0.1934(3) 0.8318(3) 0.0913(15) Uani 1 1 d . . . . .
H05H H 0.962666 0.228271 0.803551 0.137 Uiso 1 1 calc R U . . .
H05I H 0.979015 0.162716 0.848723 0.137 Uiso 1 1 calc R U . . .
H05J H 0.905092 0.204690 0.860030 0.137 Uiso 1 1 calc R U . . .
C05H C 0.1033(4) 0.7612(2) -0.0380(2) 0.0982(16) Uani 1 1 d . . . . .
H05K H 0.091577 0.764307 -0.074056 0.118 Uiso 1 1 calc R U . . .
C05I C 0.7296(3) -0.0347(2) 0.6926(3) 0.0893(15) Uani 1 1 d . . . . .
H05L H 0.773384 -0.018468 0.707342 0.107 Uiso 1 1 calc R U . . .
C05K C -0.4534(4) 0.1059(3) 0.4477(3) 0.1019(18) Uani 1 1 d . . . . .
H4 H -0.455830 0.071507 0.437698 0.153 Uiso 1 1 calc R U . . .
H H -0.397727 0.105046 0.465752 0.153 Uiso 1 1 calc R U . . .
HA H -0.456760 0.142528 0.414422 0.153 Uiso 1 1 calc R U . . .
C05L C 0.1901(4) 0.5517(3) -0.0890(2) 0.1033(19) Uani 1 1 d . . . . .
H05 H 0.155214 0.561198 -0.120530 0.124 Uiso 1 1 calc R U . . .
C05M C -0.5893(4) 0.1486(3) 0.4685(3) 0.0998(17) Uani 1 1 d . . . . .
H5 H -0.578986 0.180196 0.433769 0.120 Uiso 1 1 calc R U . . .
C05N C 0.3483(5) 0.7846(4) -0.0813(2) 0.123(2) Uani 1 1 d . . . . .
C05O C 0.7062(5) -0.1624(2) 0.6492(3) 0.106(2) Uani 1 1 d . . . . .
H05M H 0.733578 -0.151544 0.612288 0.160 Uiso 1 1 calc R U . . .
H05N H 0.649717 -0.182079 0.651206 0.160 Uiso 1 1 calc R U . . .
H05O H 0.745635 -0.189526 0.676613 0.160 Uiso 1 1 calc R U . . .
C05P C 0.2123(4) 0.4939(3) -0.0587(2) 0.1024(17) Uani 1 1 d . . . . .
C05Q C 0.1248(5) 0.8105(2) -0.0290(2) 0.1024(18) Uani 1 1 d . . . . .
C05R C 0.2390(3) 0.3145(4) 1.11051(19) 0.118(2) Uani 1 1 d . . . . .
H05R H 0.261753 0.353342 1.100712 0.141 Uiso 1 1 calc R U . . .
C05T C 0.2247(4) 0.2805(5) 1.1657(2) 0.128(3) Uani 1 1 d . . . . .
C05U C 0.3267(4) 0.7934(4) -0.1356(2) 0.120(2) Uani 1 1 d . . . . .
H1 H 0.302319 0.762619 -0.143998 0.144 Uiso 1 1 calc R U . . .
C05V C 0.2637(5) 0.4841(4) -0.0110(3) 0.118(2) Uani 1 1 d . . . . .
H2 H 0.280395 0.444382 0.010832 0.141 Uiso 1 1 calc R U . . .
C05W C 0.1738(5) 0.2688(3) 0.9833(2) 0.121(2) Uani 1 1 d . . . . .
H05P H 0.202467 0.305251 0.976480 0.145 Uiso 0.403(3) 1 calc R U P A 2
H05W H 0.169119 0.310517 0.972888 0.145 Uiso 0.597(3) 1 calc R U P A 1
N N 0.5865(5) -0.0314(3) 0.6639(3) 0.170(4) Uani 1 1 d . . . . .
C05Y C 0.4390(5) 0.2725(3) 0.8166(2) 0.0479(13) Uani 0.597(3) 1 d . . P A 1
H3 H 0.447518 0.257988 0.788270 0.058 Uiso 0.597(3) 1 calc R U P A 1
C05Z C 0.1401(6) 0.8023(2) 0.0258(2) 0.120(2) Uani 1 1 d . . . . .
H05Z H 0.155245 0.836171 0.032641 0.144 Uiso 1 1 calc R U . . .
C060 C 0.1892(6) 0.2452(4) 1.0826(2) 0.127(2) Uani 1 1 d . . . . .
C061 C -0.0203(5) 0.0123(2) 0.2242(3) 0.110(2) Uani 1 1 d . . . . .
H06J H -0.015495 0.024311 0.184200 0.165 Uiso 1 1 calc R U . . .
H06K H -0.071084 -0.014136 0.239076 0.165 Uiso 1 1 calc R U . . .
H06L H 0.033820 -0.008691 0.240843 0.165 Uiso 1 1 calc R U . . .
C062 C 0.3434(5) 0.8498(4) -0.1761(2) 0.142(3) Uani 1 1 d . . . . .
H062 H 0.325965 0.858555 -0.212656 0.170 Uiso 1 1 calc R U . . .
N064 N 0.4783(5) 0.1527(2) 0.8430(2) 0.0769(18) Uani 0.597(3) 1 d . . P A 1
C065 C 0.4476(4) 0.2339(2) 0.8710(2) 0.0482(12) Uani 0.597(3) 1 d . . P A 1
N066 N 0.3819(7) 0.8280(4) -0.0675(3) 0.181(4) Uani 1 1 d . . . . .
C067 C 0.1683(8) 0.2887(4) 0.8342(4) 0.052(2) Uani 0.403(3) 1 d D . P A 2
H067 H 0.183148 0.248189 0.842938 0.063 Uiso 0.403(3) 1 calc R U P A 2
C058 C 0.1744(10) 0.3283(7) 0.7819(6) 0.045(3) Uani 0.403(3) 1 d D . P A 2
H058 H 0.193957 0.315034 0.754030 0.054 Uiso 0.403(3) 1 calc R U P A 2
C04H C 0.1523(13) 0.3910(5) 0.7662(7) 0.041(3) Uani 0.403(3) 1 d . . P A 2
C063 C 0.1261(7) 0.4076(4) 0.8074(4) 0.044(2) Uani 0.403(3) 1 d D . P A 2
H063 H 0.110334 0.447889 0.799202 0.052 Uiso 0.403(3) 1 calc R U P A 2
C05S C 0.1218(11) 0.3661(6) 0.8627(6) 0.056(3) Uani 0.403(3) 1 d D . P A 2
H05S H 0.105939 0.379184 0.891216 0.067 Uiso 0.403(3) 1 calc R U P A 2
C05J C 0.1399(10) 0.3074(8) 0.8756(5) 0.050(3) Uani 0.403(3) 1 d . . P A 2
C069 C 0.1315(6) 0.8712(2) -0.0749(3) 0.134(3) Uani 1 1 d . . . . .
H06A H 0.186552 0.873780 -0.096591 0.201 Uiso 1 1 calc R U . . .
H06B H 0.131458 0.901526 -0.059348 0.201 Uiso 1 1 calc R U . . .
H06C H 0.081002 0.877902 -0.098776 0.201 Uiso 1 1 calc R U . . .
C06A C 0.1835(5) 0.2258(4) 1.1771(2) 0.136(3) Uani 1 1 d . . . . .
H06D H 0.167252 0.201312 1.214115 0.164 Uiso 1 1 calc R U . . .
C06B C 0.1860(6) 0.4426(4) -0.0719(3) 0.139(3) Uani 1 1 d . . . . .
H06M H 0.123442 0.446599 -0.080981 0.208 Uiso 1 1 calc R U . . .
H06N H 0.195309 0.405503 -0.039871 0.208 Uiso 1 1 calc R U . . .
H06O H 0.222061 0.442208 -0.103342 0.208 Uiso 1 1 calc R U . . .
C06C C -0.5275(9) 0.0561(3) 0.5384(3) 0.175(5) Uani 1 1 d . . . . .
H06U H -0.536124 0.018372 0.534481 0.262 Uiso 1 1 calc R U . . .
H06V H -0.576080 0.062364 0.561216 0.262 Uiso 1 1 calc R U . . .
H06W H -0.471246 0.054803 0.555893 0.262 Uiso 1 1 calc R U . . .
C06E C 0.1666(6) 0.2073(4) 1.1363(2) 0.138(3) Uani 1 1 d . . . . .
H06E H 0.140306 0.169847 1.144223 0.166 Uiso 1 1 calc R U . . .
C06F C 0.1337(6) 0.2615(4) 0.9338(3) 0.051(2) Uani 0.403(3) 1 d D . P A 2
N06G N 0.1267(5) 0.1748(4) 1.0439(3) 0.0581(19) Uani 0.403(3) 1 d . . P A 2
C06H C 0.6097(7) -0.0780(4) 0.6518(4) 0.206(6) Uani 1 1 d . . . . .
H06H H 0.566139 -0.092609 0.635460 0.247 Uiso 1 1 calc R U . . .
C06I C 0.4558(5) 0.1694(3) 0.8844(3) 0.0687(17) Uani 0.597(3) 1 d . . P A 1
C06J C 0.2475(6) 0.3037(5) 1.2090(3) 0.175(4) Uani 1 1 d . . . . .
H06F H 0.267040 0.344960 1.190897 0.263 Uiso 1 1 calc R U . . .
H06G H 0.294963 0.279307 1.231420 0.263 Uiso 1 1 calc R U . . .
H06I H 0.195080 0.301736 1.232660 0.263 Uiso 1 1 calc R U . . .
C06K C 0.3844(8) 0.8930(6) -0.1647(4) 0.201(6) Uani 1 1 d . . . . .
C06L C 0.1719(9) 0.2280(4) 1.0354(3) 0.180(5) Uani 1 1 d . . . . .
C06N C 0.4434(7) 0.0668(4) 0.9463(4) 0.098(3) Uani 0.597(3) 1 d . . P A 1
H06Q H 0.430613 0.037709 0.982178 0.117 Uiso 0.597(3) 1 calc R U P A 1
C06O C 0.4379(5) 0.1270(3) 0.9377(3) 0.0764(19) Uani 0.597(3) 1 d . . P A 1
H06R H 0.422462 0.138785 0.967108 0.092 Uiso 0.597(3) 1 calc R U P A 1
C06P C 0.1056(6) 0.2035(4) 0.9473(3) 0.054(2) Uani 0.403(3) 1 d . . P A 2
H06P H 0.087561 0.192088 0.918865 0.065 Uiso 0.403(3) 1 calc R U P A 2
C06Q C 0.3982(9) 0.8805(5) -0.1089(3) 0.217(6) Uani 1 1 d . . . . .
H06S H 0.420710 0.911339 -0.099935 0.260 Uiso 1 1 calc R U . . .
C06R C 0.4666(8) 0.0485(4) 0.9048(4) 0.104(3) Uani 0.597(3) 1 d . . P A 1
C06T C 0.4844(9) 0.0950(3) 0.8541(3) 0.110(4) Uani 0.597(3) 1 d . . P A 1
H06T H 0.502731 0.084219 0.824454 0.131 Uiso 0.597(3) 1 calc R U P A 1
C5 C 0.1032(6) 0.1617(4) 1.0015(3) 0.059(2) Uani 0.403(3) 1 d . . P A 2
C13 C 0.4055(10) 0.9563(5) -0.2084(4) 0.254(8) Uani 1 1 d . . . . .
H13A H 0.453058 0.953688 -0.233641 0.381 Uiso 1 1 calc R U . . .
H13B H 0.424124 0.981605 -0.189932 0.381 Uiso 1 1 calc R U . . .
H13C H 0.352461 0.973377 -0.229249 0.381 Uiso 1 1 calc R U . . .
C21 C 0.4808(15) -0.0100(5) 0.9128(4) 0.169(7) Uani 0.597(3) 1 d . . P A 1
H21A H 0.541422 -0.021577 0.924501 0.254 Uiso 0.597(3) 1 calc R U P A 1
H21B H 0.471925 -0.014904 0.878308 0.254 Uiso 0.597(3) 1 calc R U P A 1
H21C H 0.439048 -0.035200 0.941317 0.254 Uiso 0.597(3) 1 calc R U P A 1
N2 N 0.5447(8) -0.1832(7) 0.7911(5) 0.222(4) Uani 1 1 d D U . . .
C3 C 0.5866(8) -0.1624(6) 0.8302(5) 0.210(5) Uani 1 1 d . U . . .
H3A H 0.549341 -0.172176 0.862822 0.315 Uiso 1 1 d R U . . .
H3B H 0.594481 -0.120166 0.813293 0.315 Uiso 1 1 d R U . . .
H3C H 0.643021 -0.181616 0.839913 0.315 Uiso 1 1 d R U . . .
O4 O 0.4950(8) -0.1563(6) 0.7047(5) 0.287(5) Uani 1 1 d D U . . .
C6 C 0.5188(10) -0.2406(6) 0.7986(7) 0.235(5) Uani 1 1 d . U . . .
H6A H 0.568321 -0.261015 0.788204 0.353 Uiso 1 1 calc R U . . .
H6B H 0.468606 -0.238038 0.775456 0.353 Uiso 1 1 calc R U . . .
H6C H 0.501500 -0.262914 0.837342 0.353 Uiso 1 1 calc R U . . .
C16 C 0.5279(10) -0.1399(9) 0.7411(6) 0.244(5) Uani 1 1 d . U . . .
H16 H 0.539769 -0.099360 0.733118 0.293 Uiso 1 1 calc R U . . .
C11 C 0.2020(7) 0.1781(6) 0.9610(4) 0.119(3) Uani 0.597(3) 1 d . U P A 1
H11 H 0.200910 0.163286 0.932739 0.143 Uiso 0.597(3) 1 calc R U P A 1
C1 C 0.3760(8) 0.2425(4) 0.8688(4) 0.062(2) Uani 0.403(3) 1 d . . P A 2
N7 N 0.2244(8) 0.1655(7) 1.0547(4) 0.156(4) Uani 0.597(3) 1 d . U P A 1
N11 N 0.3891(7) 0.2597(3) 0.9099(3) 0.0585(19) Uani 0.403(3) 1 d . . P A 2
C10 C 0.2212(9) 0.1385(7) 1.0146(4) 0.143(3) Uani 0.597(3) 1 d . U P A 1
C17 C 0.2994(10) -0.1047(6) 1.0670(6) 0.219(9) Uani 0.597(3) 1 d D U P A 1
H17A H 0.249815 -0.124650 1.060650 0.329 Uiso 0.597(3) 1 d R U P A 1
H17B H 0.347615 -0.104530 1.042210 0.329 Uiso 0.597(3) 1 d R U P A 1
H17C H 0.317215 -0.124940 1.104300 0.329 Uiso 0.597(3) 1 d R U P A 1
C19 C 0.2460(9) -0.0053(7) 1.0061(7) 0.185(5) Uani 0.597(3) 1 d D U P A 1
H19 H 0.241048 -0.020517 0.978359 0.222 Uiso 0.597(3) 1 calc R U P A 1
N12 N 0.2246(8) 0.0537(6) 0.9937(6) 0.170(4) Uani 0.597(3) 1 d . U P A 1
C18 C 0.2401(10) 0.0752(8) 1.0322(6) 0.169(4) Uani 0.597(3) 1 d . U P A 1
C12 C 0.2775(11) 0.0396(9) 1.0788(6) 0.191(5) Uani 0.597(3) 1 d . U P A 1
H12 H 0.293496 0.056212 1.104113 0.229 Uiso 0.597(3) 1 calc R U P A 1
C8 C 0.2938(13) -0.0185(8) 1.0919(7) 0.201(6) Uani 0.597(3) 1 d D U P A 1
H8 H 0.319269 -0.041948 1.126031 0.241 Uiso 0.597(3) 1 calc R U P A 1
C15 C 0.2743(10) -0.0431(7) 1.0574(8) 0.195(6) Uani 0.597(3) 1 d D U P A 1
C27 C 0.2766(13) 0.0715(7) 0.9032(11) 0.142(8) Uani 0.403(3) 1 d . . P A 2
H27 H 0.249650 0.035130 0.907924 0.170 Uiso 0.403(3) 1 calc R U P A 2
C7 C 0.3076(17) 0.1079(7) 0.8568(11) 0.137(8) Uani 0.403(3) 1 d . . P A 2
H7 H 0.310278 0.093282 0.828347 0.165 Uiso 0.403(3) 1 calc R U P A 2
N10 N 0.3360(10) 0.1614(4) 0.8426(5) 0.104(4) Uani 0.403(3) 1 d . . P A 2
C9 C 0.3423(9) 0.1797(5) 0.8831(5) 0.080(3) Uani 0.403(3) 1 d . . P A 2
C2 C 0.3163(13) 0.1443(6) 0.9371(6) 0.113(5) Uani 0.403(3) 1 d . . P A 2
H2A H 0.320291 0.158412 0.965604 0.136 Uiso 0.403(3) 1 calc R U P A 2
C25 C 0.2859(17) 0.0904(6) 0.9478(9) 0.159(10) Uani 0.403(3) 1 d . . P A 2
H25 H 0.270458 0.064477 0.984485 0.191 Uiso 0.403(3) 1 calc R U P A 2
C32 C 0.3831(9) 0.2799(4) 0.8144(4) 0.055(2) Uani 0.403(3) 1 d . . P A 2
H32 H 0.365365 0.267921 0.786246 0.066 Uiso 0.403(3) 1 calc R U P A 2
C06G C 0.1838(8) 0.2403(5) 0.9469(3) 0.099(3) Uani 0.597(3) 1 d D . P A 1
C0 C 0.2127(6) 0.2742(4) 0.8447(3) 0.0642(18) Uani 0.597(3) 1 d D . P A 1
H0 H 0.246031 0.238833 0.851439 0.077 Uiso 0.597(3) 1 calc R U P A 1
C1C C 0.2070(6) 0.3170(6) 0.7906(5) 0.058(3) Uani 0.597(3) 1 d D . P A 1
H1C H 0.239703 0.310815 0.761858 0.070 Uiso 0.597(3) 1 calc R U P A 1
C1D C 0.1555(7) 0.3681(5) 0.7775(5) 0.044(2) Uani 0.597(3) 1 d . . P A 1
C1B C 0.1115(5) 0.3758(5) 0.8238(4) 0.068(2) Uani 0.597(3) 1 d D . P A 1
H1B H 0.077601 0.410850 0.817482 0.082 Uiso 0.597(3) 1 calc R U P A 1
C1A C 0.1174(8) 0.3334(8) 0.8774(5) 0.086(6) Uani 0.597(3) 1 d D . P A 1
H1A H 0.085057 0.339026 0.906541 0.103 Uiso 0.597(3) 1 calc R U P A 1
C24 C 0.1695(7) 0.2833(6) 0.8887(4) 0.077(3) Uani 0.597(3) 1 d . . P A 1
O1 O 0.3060(7) 0.4534(6) 0.1304(4) 0.263(5) Uani 1 1 d . . . . .
H1D H 0.301551 0.477484 0.097039 0.395 Uiso 1 1 d R U . . .
H1E H 0.256171 0.450614 0.147279 0.395 Uiso 1 1 d R U . . .
N1 N 0.2246(5) 0.0794(3) 0.8272(3) 0.095(2) Uani 0.597(3) 1 d D . P A 1
C26 C 0.2615(9) 0.0890(10) 0.7823(5) 0.195(10) Uani 0.597(3) 1 d D . P A 1
H26 H 0.298418 0.121568 0.761331 0.234 Uiso 0.597(3) 1 calc R U P A 1
O3 O 0.2353(14) 0.0369(10) 0.7672(7) 0.267(9) Uani 0.597(3) 1 d D . P A 1
C4 C 0.2524(13) 0.1273(7) 0.8392(7) 0.151(7) Uani 0.597(3) 1 d D . P A 1
H4A H 0.281342 0.112100 0.874654 0.226 Uiso 0.597(3) 1 calc R U P A 1
H4B H 0.201004 0.151612 0.841033 0.226 Uiso 0.597(3) 1 calc R U P A 1
H4C H 0.294169 0.151604 0.810189 0.226 Uiso 0.597(3) 1 calc R U P A 1
C23 C 0.1441(10) 0.0554(8) 0.8541(5) 0.165(7) Uani 0.597(3) 1 d D . P A 1
H23A H 0.107815 0.086819 0.858891 0.248 Uiso 0.597(3) 1 calc R U P A 1
H23B H 0.155612 0.024181 0.890275 0.248 Uiso 0.597(3) 1 calc R U P A 1
H23C H 0.112619 0.038526 0.832019 0.248 Uiso 0.597(3) 1 calc R U P A 1
C35 C 0.0059(6) 0.0341(3) 0.9815(3) 0.150(3) Uani 1 1 d DG U . . .
N068 N 0.0303(6) 0.0913(3) 0.9739(2) 0.092(3) Uani 0.403(3) 1 d G U P A 2
C06S C 0.0754(5) 0.1007(2) 1.0145(2) 0.067(2) Uani 0.403(3) 1 d G U P A 2
C14 C 0.0961(5) 0.0530(3) 1.0627(2) 0.080(3) Uani 0.403(3) 1 d G U P A 2
H14 H 0.126898 0.059408 1.090514 0.096 Uiso 0.403(3) 1 calc R U P A 2
C20 C 0.0717(6) -0.0042(3) 1.0703(3) 0.086(3) Uani 0.403(3) 1 d DG U P A 2
H20 H 0.085846 -0.036824 1.103305 0.104 Uiso 0.403(3) 1 calc R U P A 2
C06M C 0.0266(6) -0.0136(3) 1.0297(3) 0.103(3) Uani 0.403(3) 1 d DG U P A 2
C66 C -0.0044(8) -0.0781(4) 1.0345(5) 0.173(4) Uani 1 1 d D U . . .
H66 H -0.002965 -0.120262 1.049808 0.207 Uiso 0.597(3) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C00A 1.427(3) . ?
N001 C00M 1.396(4) . ?
N001 C00P 1.395(4) . ?
N002 C00L 1.429(3) . ?
N002 C00Z 1.392(4) . ?
N002 C01Z 1.393(4) . ?
N003 C01F 1.345(4) . ?
N003 C021 1.352(4) . ?
N004 C013 1.344(4) . ?
N004 C01K 1.348(4) . ?
N005 C014 1.343(4) . ?
N005 C02P 1.332(4) . ?
N006 C01O 1.337(4) . ?
N006 C033 1.334(4) . ?
N007 C01M 1.338(4) . ?
N007 C03I 1.332(4) . ?
N008 C02L 1.349(4) . ?
N008 C035 1.338(4) . ?
N009 C02F 1.340(4) . ?
N009 C03P 1.334(4) . ?
C00A C00E 1.393(4) . ?
C00A C00V 1.392(4) . ?
C00B C00K 1.384(4) . ?
C00B C00N 1.484(4) . ?
C00B C00V 1.394(4) . ?
C00C H00C 0.9500 . ?
C00C C00L 1.385(4) . ?
C00C C016 1.400(4) . ?
C00D C00H 1.486(4) . ?
C00D C00Y 1.401(4) . ?
C00D C018 1.400(4) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.403(4) . ?
N00F C030 1.345(4) . ?
N00F C044 1.332(5) . ?
C00G C016 1.480(4) . ?
C00G C01A 1.403(4) . ?
C00G C029 1.406(4) . ?
C00H C00K 1.401(4) . ?
C00I C00P 1.399(4) . ?
C00I C01B 1.443(4) . ?
C00I C01R 1.397(4) . ?
C00J C00Q 1.479(4) . ?
C00J C01J 1.397(4) . ?
C00J C01X 1.396(4) . ?
C00K H00K 0.9500 . ?
C00L C00U 1.388(4) . ?
C00M C01B 1.407(4) . ?
C00M C01H 1.389(4) . ?
C00N C01I 1.390(4) . ?
C00N C01V 1.390(4) . ?
C00O H00O 0.9500 . ?
C00O C00Y 1.384(4) . ?
C00O C019 1.392(4) . ?
C00P C011 1.386(4) . ?
C00Q C011 1.397(4) . ?
C00Q C01C 1.415(4) . ?
N00R C034 1.357(5) . ?
N00R C04L 1.324(5) . ?
C00S C00W 1.488(4) . ?
C00S C01G 1.392(4) . ?
C00S C01P 1.387(4) . ?
C00T C019 1.484(4) . ?
C00T C01N 1.390(4) . ?
C00T C020 1.393(4) . ?
C00U H00U 0.9500 . ?
C00U C012 1.405(4) . ?
C00V H00V 0.9500 . ?
C00W C01Q 1.396(4) . ?
C00W C01Y 1.387(4) . ?
N00X C03Y 1.342(5) . ?
N00X C045 1.324(6) . ?
C00Y H00Y 0.9500 . ?
C00Z C02R 1.375(5) . ?
C00Z C02U 1.411(5) . ?
C010 H010 0.9500 . ?
C010 C018 1.380(4) . ?
C010 C019 1.390(4) . ?
C011 H011 0.9500 . ?
C012 C017 1.473(4) . ?
C012 C01E 1.395(4) . ?
C013 C01G 1.389(4) . ?
C013 C01M 1.488(4) . ?
C014 C01F 1.488(4) . ?
C014 C02C 1.384(4) . ?
N015 C03B 1.336(4) . ?
N015 C040 1.352(5) . ?
C016 C01E 1.394(4) . ?
C017 C02B 1.402(4) . ?
C017 C02D 1.408(4) . ?
C018 H018 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01Q 1.380(4) . ?
C01B C02K 1.389(4) . ?
C01C H01C 0.9500 . ?
C01C C01R 1.376(4) . ?
C01D C01W 1.391(4) . ?
C01D C022 1.393(4) . ?
C01D C02I 1.488(4) . ?
C01E H01E 0.9500 . ?
C01F C01N 1.390(4) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C02V 1.403(4) . ?
C01I H01I 0.9500 . ?
C01I C01W 1.391(4) . ?
C01J H01J 0.9500 . ?
C01J C025 1.378(4) . ?
C01K C01O 1.488(4) . ?
C01K C01P 1.401(4) . ?
C01L C01T 1.393(5) . ?
C01L C024 1.491(5) . ?
C01L C02O 1.412(4) . ?
C01M C032 1.404(4) . ?
C01N H01N 0.9500 . ?
C01O C02A 1.391(4) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C024 1.397(5) . ?
C01S C02H 1.384(5) . ?
C01T H01T 0.9500 . ?
C01T C01Z 1.379(5) . ?
C01U C023 1.391(5) . ?
C01U C025 1.400(4) . ?
C01U C03K 1.477(5) . ?
C01V H01V 0.9500 . ?
C01V C022 1.381(4) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C023 1.384(5) . ?
C01Y H01Y 0.9500 . ?
C01Y C029 1.386(4) . ?
C01Z C02N 1.413(4) . ?
C020 H020 0.9500 . ?
C020 C021 1.389(4) . ?
C021 C03H 1.478(4) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 C03M 1.383(5) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C028 1.401(4) . ?
C026 C02D 1.377(4) . ?
C027 C02P 1.393(5) . ?
C027 C037 1.374(5) . ?
C027 C03N 1.499(5) . ?
C028 C02G 1.398(5) . ?
C028 C02X 1.481(5) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02Y 1.378(5) . ?
C02B H02B 0.9500 . ?
C02B C02G 1.378(5) . ?
C02C H02C 0.9500 . ?
C02C C037 1.386(5) . ?
C02D H02D 0.9500 . ?
N02E C03Q 1.325(5) . ?
N02E C052 1.324(5) . ?
C02F C02L 1.490(4) . ?
C02F C03F 1.388(4) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02H C039 1.393(5) . ?
C02I C02J 1.392(4) . ?
C02I C031 1.392(4) . ?
C02J H02J 0.9500 . ?
C02J C02L 1.394(4) . ?
C02K H02K 0.9500 . ?
C02K C03E 1.376(5) . ?
C02M H02M 0.9500 . ?
C02M C02X 1.393(5) . ?
C02M C03B 1.385(5) . ?
C02N C02T 1.387(5) . ?
C02N C02U 1.441(6) . ?
C02O H02O 0.9500 . ?
C02O C02T 1.375(6) . ?
C02P H02P 0.9500 . ?
C02Q C02Y 1.374(5) . ?
C02Q C033 1.395(5) . ?
C02Q C03U 1.504(5) . ?
C02R H02R 0.9500 . ?
C02R C03G 1.403(4) . ?
N02S C03H 1.336(5) . ?
N02S C05A 1.333(5) . ?
C02T H02T 0.9500 . ?
C02U C03V 1.403(5) . ?
C02V C036 1.481(5) . ?
C02V C03E 1.408(5) . ?
N02W C04O 1.337(7) . ?
N02W C05D 1.332(8) . ?
C02X C03Z 1.393(5) . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C02Z C03K 1.395(5) . ?
C02Z C042 1.391(5) . ?
C030 C035 1.492(4) . ?
C030 C03T 1.386(5) . ?
C031 H031 0.9500 . ?
C031 C035 1.389(4) . ?
C032 H032 0.9500 . ?
C032 C03J 1.375(5) . ?
C033 H033 0.9500 . ?
C034 C03B 1.489(5) . ?
C034 C04B 1.378(5) . ?
C036 C04Q 1.390(5) . ?
C036 C057 1.368(6) . ?
C037 H037 0.9500 . ?
C038 C03A 1.379(5) . ?
C038 C03P 1.381(5) . ?
C038 C04K 1.500(5) . ?
C039 C03S 1.502(6) . ?
C039 C041 1.376(6) . ?
C03A H03D 0.9500 . ?
C03A C03F 1.381(5) . ?
N03C C03X 1.333(5) . ?
N03C C04Z 1.337(6) . ?
C03D C043 1.371(5) . ?
C03D C044 1.403(5) . ?
C03D C04W 1.508(5) . ?
C03E H03E 0.9500 . ?
C03F H03F 0.9500 . ?
C03G C04J 1.402(6) . ?
C03G C04H 1.248(17) . ?
C03G C1D 1.637(13) . ?
C03H C047 1.392(5) . ?
C03I H03I 0.9500 . ?
C03I C03L 1.387(5) . ?
C03J H03J 0.9500 . ?
C03J C03L 1.390(6) . ?
C03K C05Y 1.470(7) . ?
C03K C32 1.375(9) . ?
C03L C054 1.513(5) . ?
C03M H03M 0.9500 . ?
C03M C041 1.393(6) . ?
C03N H03G 0.9800 . ?
C03N H03H 0.9800 . ?
C03N H03K 0.9800 . ?
O03O C05M 1.193(7) . ?
C03P H03P 0.9500 . ?
C03Q C042 1.486(5) . ?
C03Q C04R 1.385(6) . ?
C03R C046 1.477(6) . ?
C03R C04Y 1.371(7) . ?
C03R C050 1.377(6) . ?
C03S C049 1.386(6) . ?
C03S C04A 1.385(5) . ?
C03T H03T 0.9500 . ?
C03T C043 1.376(5) . ?
C03U H03A 0.9800 . ?
C03U H03B 0.9800 . ?
C03U H03C 0.9800 . ?
C03V H03V 0.9500 . ?
C03V C04J 1.379(7) . ?
N03W C05K 1.435(7) . ?
N03W C05M 1.377(8) . ?
N03W C06C 1.443(8) . ?
C03X C03Y 1.488(6) . ?
C03X C04M 1.392(6) . ?
C03Y C049 1.391(6) . ?
C03Z H03Z 0.9500 . ?
C03Z C040 1.393(6) . ?
C040 C04N 1.485(5) . ?
C041 H041 0.9500 . ?
C042 N051 1.424(7) . ?
C042 N11 1.340(9) . ?
C043 H043 0.9500 . ?
C044 H044 0.9500 . ?
C045 C04A 1.401(7) . ?
C045 C04V 1.474(5) . ?
C046 C04P 1.406(7) . ?
C046 C05E 1.400(6) . ?
C047 H047 0.9500 . ?
C047 C04E 1.380(5) . ?
N048 C04V 1.337(7) . ?
N048 C05Z 1.332(6) . ?
C049 H049 0.9500 . ?
C04A H04A 0.9500 . ?
C04B H04B 0.9500 . ?
C04B C04U 1.369(6) . ?
C04C C04T 1.381(7) . ?
C04C C04Z 1.378(6) . ?
C04C C059 1.496(7) . ?
C04D C04L 1.381(6) . ?
C04D C04U 1.387(6) . ?
C04D C05G 1.494(6) . ?
C04E H04E 0.9500 . ?
C04E C04X 1.399(7) . ?
N04F C055 1.339(7) . ?
N04F C05V 1.292(9) . ?
N04G C05R 1.328(7) . ?
N04G C060 1.299(9) . ?
C04I C04S 1.357(7) . ?
C04I C052 1.387(6) . ?
C04I C05C 1.499(6) . ?
C04J H04J 0.9500 . ?
C04K H04C 0.9800 . ?
C04K H04D 0.9800 . ?
C04K H04F 0.9800 . ?
C04L H04L 0.9500 . ?
C04M H04M 0.9500 . ?
C04M C04T 1.363(7) . ?
C04N C05I 1.354(7) . ?
C04N N 1.317(7) . ?
C04O C04P 1.387(6) . ?
C04O C055 1.480(8) . ?
C04P H04P 0.9500 . ?
C04Q H04Q 0.9500 . ?
C04Q C04Y 1.367(6) . ?
C04R H04R 0.9500 . ?
C04R C04S 1.385(6) . ?
C04S H04S 0.9500 . ?
C04T H04T 0.9500 . ?
C04U H04U 0.9500 . ?
C04V C05F 1.384(7) . ?
C04W H04G 0.9800 . ?
C04W H04H 0.9800 . ?
C04W H04I 0.9800 . ?
C04X C05A 1.376(7) . ?
C04X C061 1.496(6) . ?
C04Y H04Y 0.9500 . ?
C04Z H04Z 0.9500 . ?
C050 H050 0.9500 . ?
C050 C057 1.380(6) . ?
N051 C065 1.341(7) . ?
C052 H052 0.9500 . ?
C053 C056 1.326(7) . ?
C053 C05O 1.508(6) . ?
C053 C06H 1.382(9) . ?
C054 H05A 0.9800 . ?
C054 H05B 0.9800 . ?
C054 H05C 0.9800 . ?
C055 C05B 1.380(7) . ?
C056 H056 0.9500 . ?
C056 C05I 1.381(6) . ?
C057 H057 0.9500 . ?
C059 H05D 0.9800 . ?
C059 H05E 0.9800 . ?
C059 H05F 0.9800 . ?
C05A H05Q 0.9500 . ?
C05B H05T 0.9500 . ?
C05B C05L 1.349(9) . ?
C05C H05U 0.9800 . ?
C05C H05V 0.9800 . ?
C05C H05X 0.9800 . ?
C05D C05E 1.376(7) . ?
C05D C05N 1.495(9) . ?
C05E H05Y 0.9500 . ?
C05F H05G 0.9500 . ?
C05F C05H 1.383(6) . ?
C05G H05H 0.9800 . ?
C05G H05I 0.9800 . ?
C05G H05J 0.9800 . ?
C05H H05K 0.9500 . ?
C05H C05Q 1.368(8) . ?
C05I H05L 0.9500 . ?
C05K H4 0.9800 . ?
C05K H 0.9800 . ?
C05K HA 0.9800 . ?
C05L H05 0.9500 . ?
C05L C05P 1.365(9) . ?
C05M H5 0.9500 . ?
C05N C05U 1.416(9) . ?
C05N N066 1.366(11) . ?
C05O H05M 0.9800 . ?
C05O H05N 0.9800 . ?
C05O H05O 0.9800 . ?
C05P C05V 1.443(9) . ?
C05P C06B 1.494(10) . ?
C05Q C05Z 1.409(9) . ?
C05Q C069 1.508(7) . ?
C05R H05R 0.9500 . ?
C05R C05T 1.376(8) . ?
C05T C06A 1.405(12) . ?
C05T C06J 1.519(10) . ?
C05U H1 0.9500 . ?
C05U C062 1.396(10) . ?
C05V H2 0.9500 . ?
C05W H05P 0.9500 . ?
C05W H05W 0.9500 . ?
C05W C06F 1.537(9) . ?
C05W C06L 1.345(9) . ?
C05W C06G 1.395(12) . ?
N C06H 1.339(7) . ?
C05Y H3 0.9500 . ?
C05Y C065 1.385(8) . ?
C05Z H05Z 0.9500 . ?
C060 C06E 1.391(9) . ?
C060 C06L 1.497(11) . ?
C061 H06J 0.9800 . ?
C061 H06K 0.9800 . ?
C061 H06L 0.9800 . ?
C062 H062 0.9500 . ?
C062 C06K 1.377(15) . ?
N064 C06I 1.341(9) . ?
N064 C06T 1.325(9) . ?
C065 C06I 1.480(9) . ?
N066 C06Q 1.340(10) . ?
C067 H067 0.9500 . ?
C067 C058 1.340(17) . ?
C067 C05J 1.392(17) . ?
C058 H058 0.9500 . ?
C058 C04H 1.459(16) . ?
C04H C063 1.35(2) . ?
C063 H063 0.9500 . ?
C063 C05S 1.413(13) . ?
C05S H05S 0.9500 . ?
C05S C05J 1.36(3) . ?
C05J C06F 1.509(15) . ?
C069 H06A 0.9800 . ?
C069 H06B 0.9800 . ?
C069 H06C 0.9800 . ?
C06A H06D 0.9500 . ?
C06A C06E 1.358(11) . ?
C06B H06M 0.9800 . ?
C06B H06N 0.9800 . ?
C06B H06O 0.9800 . ?
C06C H06U 0.9800 . ?
C06C H06V 0.9800 . ?
C06C H06W 0.9800 . ?
C06E H06E 0.9500 . ?
C06F C06P 1.394(13) . ?
N06G C06L 1.420(12) . ?
N06G C5 1.342(11) . ?
C06H H06H 0.9500 . ?
C06I C06O 1.402(9) . ?
C06J H06F 0.9800 . ?
C06J H06G 0.9800 . ?
C06J H06I 0.9800 . ?
C06K C06Q 1.405(14) . ?
C06K C13 1.556(12) . ?
C06L N7 1.613(17) . ?
C06N H06Q 0.9500 . ?
C06N C06O 1.401(12) . ?
C06N C06R 1.369(14) . ?
C06O H06R 0.9500 . ?
C06P H06P 0.9500 . ?
C06P C5 1.394(11) . ?
C06Q H06S 0.9500 . ?
C06R C06T 1.397(12) . ?
C06R C21 1.378(15) . ?
C06T H06T 0.9500 . ?
C5 C06S 1.462(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N2 C3 1.486(12) . ?
N2 C6 1.403(16) . ?
N2 C16 1.360(18) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9599 . ?
O4 C16 1.298(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.406(14) . ?
C11 C06G 1.441(17) . ?
C1 N11 1.333(12) . ?
C1 C9 1.528(14) . ?
C1 C32 1.368(13) . ?
N7 C10 1.46(2) . ?
C10 C18 1.46(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9601 . ?
C17 H17C 0.9602 . ?
C17 C15 1.471(17) . ?
C19 H19 0.9500 . ?
C19 N12 1.38(2) . ?
C19 C15 1.38(2) . ?
N12 C18 1.35(2) . ?
C18 C12 1.336(18) . ?
C12 H12 0.9500 . ?
C12 C8 1.35(3) . ?
C8 H8 0.9500 . ?
C8 C15 1.32(3) . ?
C27 H27 0.9500 . ?
C27 C7 1.28(3) . ?
C27 C25 1.43(3) . ?
C7 H7 0.9500 . ?
C7 N10 1.291(18) . ?
N10 C9 1.320(16) . ?
C9 C2 1.393(17) . ?
C2 H2A 0.9500 . ?
C2 C25 1.33(2) . ?
C25 H25 0.9500 . ?
C32 H32 0.9500 . ?
C06G C24 1.504(13) . ?
C0 H0 0.9500 . ?
C0 C1C 1.406(14) . ?
C0 C24 1.405(14) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.390(14) . ?
C1D C1B 1.443(13) . ?
C1B H1B 0.9500 . ?
C1B C1A 1.394(17) . ?
C1A H1A 0.9500 . ?
C1A C24 1.378(17) . ?
O1 H1D 0.8500 . ?
O1 H1E 0.8504 . ?
N1 C26 1.229(14) . ?
N1 C4 1.408(15) . ?
N1 C23 1.403(13) . ?
C26 H26 0.9500 . ?
C26 O3 1.54(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 C35 1.580(14) 2_557 ?
C35 N068 1.3900 . ?
C35 C06M 0.850(10) 2_557 ?
C35 C06M 1.3900 . ?
C35 C66 0.990(13) 2_557 ?
N068 C06S 1.3900 . ?
N068 C66 0.613(14) 2_557 ?
C06S C14 1.3900 . ?
C06S C66 1.960(14) 2_557 ?
C14 H14 0.9500 . ?
C14 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C06M 1.3900 . ?
C06M C06M 1.677(15) 2_557 ?
C06M C66 1.612(12) . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00M N001 C00A 126.9(2) . . ?
C00P N001 C00A 124.9(2) . . ?
C00P N001 C00M 108.1(2) . . ?
C00Z N002 C00L 126.2(3) . . ?
C00Z N002 C01Z 108.4(2) . . ?
C01Z N002 C00L 125.2(2) . . ?
C01F N003 C021 117.9(3) . . ?
C013 N004 C01K 118.1(2) . . ?
C02P N005 C014 117.4(3) . . ?
C033 N006 C01O 117.5(3) . . ?
C03I N007 C01M 118.0(3) . . ?
C035 N008 C02L 117.6(3) . . ?
C03P N009 C02F 117.5(3) . . ?
C00E C00A N001 120.0(2) . . ?
C00V C00A N001 119.1(2) . . ?
C00V C00A C00E 120.9(2) . . ?
C00K C00B C00N 120.3(2) . . ?
C00K C00B C00V 119.3(3) . . ?
C00V C00B C00N 120.3(2) . . ?
C00L C00C H00C 119.9 . . ?
C00L C00C C016 120.2(3) . . ?
C016 C00C H00C 119.9 . . ?
C00Y C00D C00H 120.8(3) . . ?
C018 C00D C00H 121.5(2) . . ?
C018 C00D C00Y 117.7(3) . . ?
C00A C00E H00E 120.0 . . ?
C00A C00E C00H 120.0(2) . . ?
C00H C00E H00E 120.0 . . ?
C044 N00F C030 116.9(3) . . ?
C01A C00G C016 121.4(2) . . ?
C01A C00G C029 117.3(2) . . ?
C029 C00G C016 121.3(3) . . ?
C00E C00H C00D 121.4(2) . . ?
C00K C00H C00D 120.5(2) . . ?
C00K C00H C00E 118.1(2) . . ?
C00P C00I C01B 106.7(2) . . ?
C01R C00I C00P 118.8(3) . . ?
C01R C00I C01B 134.4(3) . . ?
C01J C00J C00Q 121.1(3) . . ?
C01X C00J C00Q 122.0(3) . . ?
C01X C00J C01J 116.9(3) . . ?
C00B C00K C00H 122.0(3) . . ?
C00B C00K H00K 119.0 . . ?
C00H C00K H00K 119.0 . . ?
C00C C00L N002 119.8(3) . . ?
C00C C00L C00U 120.7(2) . . ?
C00U C00L N002 119.5(2) . . ?
N001 C00M C01B 108.7(2) . . ?
C01H C00M N001 129.4(3) . . ?
C01H C00M C01B 121.8(3) . . ?
C01I C00N C00B 119.4(3) . . ?
C01I C00N C01V 118.0(3) . . ?
C01V C00N C00B 122.6(3) . . ?
C00Y C00O H00O 119.5 . . ?
C00Y C00O C019 121.0(3) . . ?
C019 C00O H00O 119.5 . . ?
N001 C00P C00I 109.4(2) . . ?
C011 C00P N001 128.4(2) . . ?
C011 C00P C00I 122.3(3) . . ?
C011 C00Q C00J 119.5(2) . . ?
C011 C00Q C01C 119.0(3) . . ?
C01C C00Q C00J 121.5(2) . . ?
C04L N00R C034 117.6(3) . . ?
C01G C00S C00W 120.5(3) . . ?
C01P C00S C00W 121.4(2) . . ?
C01P C00S C01G 118.1(3) . . ?
C01N C00T C019 120.4(3) . . ?
C01N C00T C020 117.4(3) . . ?
C020 C00T C019 122.1(3) . . ?
C00L C00U H00U 119.8 . . ?
C00L C00U C012 120.4(2) . . ?
C012 C00U H00U 119.8 . . ?
C00A C00V C00B 119.7(3) . . ?
C00A C00V H00V 120.2 . . ?
C00B C00V H00V 120.2 . . ?
C01Q C00W C00S 121.5(3) . . ?
C01Y C00W C00S 120.8(3) . . ?
C01Y C00W C01Q 117.7(3) . . ?
C045 N00X C03Y 118.2(4) . . ?
C00D C00Y H00Y 119.5 . . ?
C00O C00Y C00D 120.9(3) . . ?
C00O C00Y H00Y 119.5 . . ?
N002 C00Z C02U 108.6(3) . . ?
C02R C00Z N002 128.8(3) . . ?
C02R C00Z C02U 122.4(3) . . ?
C018 C010 H010 119.4 . . ?
C018 C010 C019 121.3(3) . . ?
C019 C010 H010 119.4 . . ?
C00P C011 C00Q 118.7(3) . . ?
C00P C011 H011 120.7 . . ?
C00Q C011 H011 120.7 . . ?
C00U C012 C017 120.7(2) . . ?
C01E C012 C00U 118.1(3) . . ?
C01E C012 C017 121.1(2) . . ?
N004 C013 C01G 123.0(3) . . ?
N004 C013 C01M 116.2(2) . . ?
C01G C013 C01M 120.8(3) . . ?
N005 C014 C01F 116.5(2) . . ?
N005 C014 C02C 121.9(3) . . ?
C02C C014 C01F 121.5(3) . . ?
C03B N015 C040 117.9(3) . . ?
C00C C016 C00G 119.7(3) . . ?
C01E C016 C00C 118.6(2) . . ?
C01E C016 C00G 121.7(2) . . ?
C02B C017 C012 120.8(3) . . ?
C02B C017 C02D 116.9(3) . . ?
C02D C017 C012 122.3(3) . . ?
C00D C018 H018 119.5 . . ?
C010 C018 C00D 120.9(3) . . ?
C010 C018 H018 119.5 . . ?
C00O C019 C00T 120.8(3) . . ?
C010 C019 C00O 118.1(3) . . ?
C010 C019 C00T 121.0(3) . . ?
C00G C01A H01A 119.5 . . ?
C01Q C01A C00G 120.9(3) . . ?
C01Q C01A H01A 119.5 . . ?
C00M C01B C00I 107.1(2) . . ?
C02K C01B C00I 134.3(3) . . ?
C02K C01B C00M 118.6(3) . . ?
C00Q C01C H01C 119.2 . . ?
C01R C01C C00Q 121.5(3) . . ?
C01R C01C H01C 119.2 . . ?
C01W C01D C022 117.8(3) . . ?
C01W C01D C02I 119.6(3) . . ?
C022 C01D C02I 122.6(3) . . ?
C012 C01E H01E 119.0 . . ?
C016 C01E C012 122.0(2) . . ?
C016 C01E H01E 119.0 . . ?
N003 C01F C014 116.2(2) . . ?
N003 C01F C01N 122.5(3) . . ?
C01N C01F C014 121.3(3) . . ?
C00S C01G H01G 120.4 . . ?
C013 C01G C00S 119.3(3) . . ?
C013 C01G H01G 120.4 . . ?
C00M C01H H01H 120.4 . . ?
C00M C01H C02V 119.1(3) . . ?
C02V C01H H01H 120.4 . . ?
C00N C01I H01I 119.5 . . ?
C00N C01I C01W 121.1(3) . . ?
C01W C01I H01I 119.5 . . ?
C00J C01J H01J 119.1 . . ?
C025 C01J C00J 121.7(3) . . ?
C025 C01J H01J 119.1 . . ?
N004 C01K C01O 115.9(2) . . ?
N004 C01K C01P 122.0(3) . . ?
C01P C01K C01O 122.0(3) . . ?
C01T C01L C024 119.2(3) . . ?
C01T C01L C02O 118.7(3) . . ?
C02O C01L C024 122.1(3) . . ?
N007 C01M C013 117.2(3) . . ?
N007 C01M C032 121.9(3) . . ?
C032 C01M C013 120.9(3) . . ?
C00T C01N C01F 119.9(3) . . ?
C00T C01N H01N 120.0 . . ?
C01F C01N H01N 120.0 . . ?
N006 C01O C01K 117.7(3) . . ?
N006 C01O C02A 121.9(3) . . ?
C02A C01O C01K 120.4(3) . . ?
C00S C01P C01K 119.6(3) . . ?
C00S C01P H01P 120.2 . . ?
C01K C01P H01P 120.2 . . ?
C00W C01Q H01Q 119.2 . . ?
C01A C01Q C00W 121.7(3) . . ?
C01A C01Q H01Q 119.2 . . ?
C00I C01R H01R 120.3 . . ?
C01C C01R C00I 119.5(3) . . ?
C01C C01R H01R 120.3 . . ?
C024 C01S H01S 119.3 . . ?
C02H C01S H01S 119.3 . . ?
C02H C01S C024 121.3(3) . . ?
C01L C01T H01T 120.3 . . ?
C01Z C01T C01L 119.5(3) . . ?
C01Z C01T H01T 120.3 . . ?
C023 C01U C025 117.1(3) . . ?
C023 C01U C03K 122.0(3) . . ?
C025 C01U C03K 120.9(3) . . ?
C00N C01V H01V 119.5 . . ?
C022 C01V C00N 120.9(3) . . ?
C022 C01V H01V 119.5 . . ?
C01D C01W H01W 119.6 . . ?
C01I C01W C01D 120.8(3) . . ?
C01I C01W H01W 119.6 . . ?
C00J C01X H01X 119.3 . . ?
C023 C01X C00J 121.4(3) . . ?
C023 C01X H01X 119.3 . . ?
C00W C01Y H01Y 119.3 . . ?
C029 C01Y C00W 121.4(3) . . ?
C029 C01Y H01Y 119.3 . . ?
N002 C01Z C02N 109.2(3) . . ?
C01T C01Z N002 129.1(2) . . ?
C01T C01Z C02N 121.7(3) . . ?
C00T C020 H020 120.1 . . ?
C021 C020 C00T 119.9(3) . . ?
C021 C020 H020 120.1 . . ?
N003 C021 C020 122.4(3) . . ?
N003 C021 C03H 116.3(3) . . ?
C020 C021 C03H 121.3(3) . . ?
C01D C022 H022 119.3 . . ?
C01V C022 C01D 121.4(3) . . ?
C01V C022 H022 119.3 . . ?
C01U C023 H023 119.2 . . ?
C01X C023 C01U 121.6(3) . . ?
C01X C023 H023 119.2 . . ?
C01S C024 C01L 120.0(3) . . ?
C03M C024 C01L 122.5(3) . . ?
C03M C024 C01S 117.5(3) . . ?
C01J C025 C01U 121.2(3) . . ?
C01J C025 H025 119.4 . . ?
C01U C025 H025 119.4 . . ?
C028 C026 H026 119.4 . . ?
C02D C026 H026 119.4 . . ?
C02D C026 C028 121.1(3) . . ?
C02P C027 C03N 121.0(3) . . ?
C037 C027 C02P 115.9(3) . . ?
C037 C027 C03N 123.2(3) . . ?
C026 C028 C02X 121.9(3) . . ?
C02G C028 C026 117.3(3) . . ?
C02G C028 C02X 120.6(3) . . ?
C00G C029 H029 119.5 . . ?
C01Y C029 C00G 121.0(3) . . ?
C01Y C029 H029 119.5 . . ?
C01O C02A H02A 120.5 . . ?
C02Y C02A C01O 119.1(3) . . ?
C02Y C02A H02A 120.5 . . ?
C017 C02B H02B 119.4 . . ?
C02G C02B C017 121.3(3) . . ?
C02G C02B H02B 119.4 . . ?
C014 C02C H02C 120.5 . . ?
C014 C02C C037 118.9(3) . . ?
C037 C02C H02C 120.5 . . ?
C017 C02D H02D 119.2 . . ?
C026 C02D C017 121.6(3) . . ?
C026 C02D H02D 119.2 . . ?
C052 N02E C03Q 118.0(4) . . ?
N009 C02F C02L 117.4(3) . . ?
N009 C02F C03F 121.6(3) . . ?
C03F C02F C02L 121.0(3) . . ?
C028 C02G H02G 119.2 . . ?
C02B C02G C028 121.7(3) . . ?
C02B C02G H02G 119.2 . . ?
C01S C02H H02H 119.6 . . ?
C01S C02H C039 120.7(3) . . ?
C039 C02H H02H 119.6 . . ?
C02J C02I C01D 121.1(3) . . ?
C031 C02I C01D 121.4(3) . . ?
C031 C02I C02J 117.4(3) . . ?
C02I C02J H02J 120.5 . . ?
C02I C02J C02L 119.0(3) . . ?
C02L C02J H02J 120.5 . . ?
C01B C02K H02K 120.0 . . ?
C03E C02K C01B 120.0(3) . . ?
C03E C02K H02K 120.0 . . ?
N008 C02L C02F 115.6(3) . . ?
N008 C02L C02J 123.2(3) . . ?
C02J C02L C02F 121.0(3) . . ?
C02X C02M H02M 119.9 . . ?
C03B C02M H02M 119.9 . . ?
C03B C02M C02X 120.1(3) . . ?
C01Z C02N C02U 106.3(3) . . ?
C02T C02N C01Z 118.5(3) . . ?
C02T C02N C02U 135.1(3) . . ?
C01L C02O H02O 119.3 . . ?
C02T C02O C01L 121.4(3) . . ?
C02T C02O H02O 119.3 . . ?
N005 C02P C027 125.3(3) . . ?
N005 C02P H02P 117.4 . . ?
C027 C02P H02P 117.4 . . ?
C02Y C02Q C033 116.1(3) . . ?
C02Y C02Q C03U 122.8(3) . . ?
C033 C02Q C03U 121.1(3) . . ?
C00Z C02R H02R 120.3 . . ?
C00Z C02R C03G 119.3(3) . . ?
C03G C02R H02R 120.3 . . ?
C05A N02S C03H 117.6(3) . . ?
C02N C02T H02T 120.0 . . ?
C02O C02T C02N 120.1(3) . . ?
C02O C02T H02T 120.0 . . ?
C00Z C02U C02N 107.4(3) . . ?
C03V C02U C00Z 118.0(4) . . ?
C03V C02U C02N 134.6(4) . . ?
C01H C02V C036 120.7(3) . . ?
C01H C02V C03E 118.5(3) . . ?
C03E C02V C036 120.8(3) . . ?
C05D N02W C04O 117.4(4) . . ?
C02M C02X C028 122.0(3) . . ?
C02M C02X C03Z 116.6(3) . . ?
C03Z C02X C028 121.1(3) . . ?
C02A C02Y H02Y 119.8 . . ?
C02Q C02Y C02A 120.5(3) . . ?
C02Q C02Y H02Y 119.8 . . ?
C03K C02Z H02Z 120.2 . . ?
C042 C02Z H02Z 120.2 . . ?
C042 C02Z C03K 119.7(3) . . ?
N00F C030 C035 116.6(3) . . ?
N00F C030 C03T 122.0(3) . . ?
C03T C030 C035 121.4(3) . . ?
C02I C031 H031 119.9 . . ?
C035 C031 C02I 120.3(3) . . ?
C035 C031 H031 119.9 . . ?
C01M C032 H032 120.8 . . ?
C03J C032 C01M 118.4(3) . . ?
C03J C032 H032 120.8 . . ?
N006 C033 C02Q 125.0(3) . . ?
N006 C033 H033 117.5 . . ?
C02Q C033 H033 117.5 . . ?
N00R C034 C03B 117.5(3) . . ?
N00R C034 C04B 121.1(3) . . ?
C04B C034 C03B 121.4(3) . . ?
N008 C035 C030 116.2(3) . . ?
N008 C035 C031 122.5(3) . . ?
C031 C035 C030 121.2(3) . . ?
C04Q C036 C02V 122.7(3) . . ?
C057 C036 C02V 122.6(3) . . ?
C057 C036 C04Q 114.7(3) . . ?
C027 C037 C02C 120.6(3) . . ?
C027 C037 H037 119.7 . . ?
C02C C037 H037 119.7 . . ?
C03A C038 C03P 116.8(3) . . ?
C03A C038 C04K 121.8(3) . . ?
C03P C038 C04K 121.4(3) . . ?
C02H C039 C03S 119.7(3) . . ?
C041 C039 C02H 118.0(4) . . ?
C041 C039 C03S 122.3(3) . . ?
C038 C03A H03D 120.2 . . ?
C038 C03A C03F 119.6(3) . . ?
C03F C03A H03D 120.2 . . ?
N015 C03B C02M 123.1(3) . . ?
N015 C03B C034 115.4(3) . . ?
C02M C03B C034 121.4(3) . . ?
C03X N03C C04Z 118.6(4) . . ?
C043 C03D C044 115.9(3) . . ?
C043 C03D C04W 123.4(3) . . ?
C044 C03D C04W 120.7(3) . . ?
C02K C03E C02V 121.9(3) . . ?
C02K C03E H03E 119.1 . . ?
C02V C03E H03E 119.1 . . ?
C02F C03F H03F 120.3 . . ?
C03A C03F C02F 119.5(3) . . ?
C03A C03F H03F 120.3 . . ?
C02R C03G C1D 114.7(5) . . ?
C04J C03G C02R 118.4(4) . . ?
C04J C03G C1D 126.9(4) . . ?
C04H C03G C02R 128.6(8) . . ?
C04H C03G C04J 113.0(8) . . ?
N02S C03H C021 117.3(3) . . ?
N02S C03H C047 121.7(3) . . ?
C047 C03H C021 121.0(3) . . ?
N007 C03I H03I 117.6 . . ?
N007 C03I C03L 124.8(3) . . ?
C03L C03I H03I 117.6 . . ?
C032 C03J H03J 119.6 . . ?
C032 C03J C03L 120.7(3) . . ?
C03L C03J H03J 119.6 . . ?
C02Z C03K C01U 122.0(3) . . ?
C02Z C03K C05Y 114.9(4) . . ?
C05Y C03K C01U 122.1(3) . . ?
C32 C03K C01U 115.4(5) . . ?
C32 C03K C02Z 116.9(5) . . ?
C03I C03L C03J 116.2(3) . . ?
C03I C03L C054 121.6(4) . . ?
C03J C03L C054 122.2(3) . . ?
C024 C03M H03M 119.5 . . ?
C024 C03M C041 120.9(3) . . ?
C041 C03M H03M 119.5 . . ?
C027 C03N H03G 109.5 . . ?
C027 C03N H03H 109.5 . . ?
C027 C03N H03K 109.5 . . ?
H03G C03N H03H 109.5 . . ?
H03G C03N H03K 109.5 . . ?
H03H C03N H03K 109.5 . . ?
N009 C03P C038 125.0(3) . . ?
N009 C03P H03P 117.5 . . ?
C038 C03P H03P 117.5 . . ?
N02E C03Q C042 117.0(3) . . ?
N02E C03Q C04R 121.6(3) . . ?
C04R C03Q C042 121.3(4) . . ?
C04Y C03R C046 121.9(4) . . ?
C04Y C03R C050 116.2(4) . . ?
C050 C03R C046 121.9(4) . . ?
C049 C03S C039 120.8(3) . . ?
C04A C03S C039 122.7(4) . . ?
C04A C03S C049 116.5(4) . . ?
C030 C03T H03T 120.2 . . ?
C043 C03T C030 119.5(3) . . ?
C043 C03T H03T 120.2 . . ?
C02Q C03U H03A 109.5 . . ?
C02Q C03U H03B 109.5 . . ?
C02Q C03U H03C 109.5 . . ?
H03A C03U H03B 109.5 . . ?
H03A C03U H03C 109.5 . . ?
H03B C03U H03C 109.5 . . ?
C02U C03V H03V 120.3 . . ?
C04J C03V C02U 119.4(4) . . ?
C04J C03V H03V 120.3 . . ?
C05K N03W C06C 117.2(7) . . ?
C05M N03W C05K 119.4(5) . . ?
C05M N03W C06C 123.4(6) . . ?
N03C C03X C03Y 117.7(4) . . ?
N03C C03X C04M 120.3(4) . . ?
C04M C03X C03Y 122.0(4) . . ?
N00X C03Y C03X 116.8(4) . . ?
N00X C03Y C049 122.4(4) . . ?
C049 C03Y C03X 120.8(3) . . ?
C02X C03Z H03Z 119.7 . . ?
C02X C03Z C040 120.6(3) . . ?
C040 C03Z H03Z 119.7 . . ?
N015 C040 C03Z 121.8(3) . . ?
N015 C040 C04N 116.4(3) . . ?
C03Z C040 C04N 121.7(4) . . ?
C039 C041 C03M 121.4(3) . . ?
C039 C041 H041 119.3 . . ?
C03M C041 H041 119.3 . . ?
C02Z C042 C03Q 119.8(3) . . ?
C02Z C042 N051 123.7(4) . . ?
N051 C042 C03Q 114.4(4) . . ?
N11 C042 C02Z 116.6(5) . . ?
N11 C042 C03Q 118.5(5) . . ?
C03D C043 C03T 120.4(3) . . ?
C03D C043 H043 119.8 . . ?
C03T C043 H043 119.8 . . ?
N00F C044 C03D 125.3(3) . . ?
N00F C044 H044 117.3 . . ?
C03D C044 H044 117.3 . . ?
N00X C045 C04A 122.2(4) . . ?
N00X C045 C04V 116.7(4) . . ?
C04A C045 C04V 121.0(4) . . ?
C04P C046 C03R 120.6(4) . . ?
C05E C046 C03R 123.4(5) . . ?
C05E C046 C04P 116.0(4) . . ?
C03H C047 H047 120.4 . . ?
C04E C047 C03H 119.1(4) . . ?
C04E C047 H047 120.4 . . ?
C05Z N048 C04V 117.8(5) . . ?
C03S C049 C03Y 120.3(3) . . ?
C03S C049 H049 119.9 . . ?
C03Y C049 H049 119.9 . . ?
C03S C04A C045 120.4(4) . . ?
C03S C04A H04A 119.8 . . ?
C045 C04A H04A 119.8 . . ?
C034 C04B H04B 120.3 . . ?
C04U C04B C034 119.5(3) . . ?
C04U C04B H04B 120.3 . . ?
C04T C04C C059 123.4(4) . . ?
C04Z C04C C04T 115.6(4) . . ?
C04Z C04C C059 121.0(4) . . ?
C04L C04D C04U 115.5(4) . . ?
C04L C04D C05G 121.2(4) . . ?
C04U C04D C05G 123.3(4) . . ?
C047 C04E H04E 120.0 . . ?
C047 C04E C04X 120.0(4) . . ?
C04X C04E H04E 120.0 . . ?
C05V N04F C055 116.6(5) . . ?
C060 N04G C05R 118.2(6) . . ?
C04S C04I C052 115.5(4) . . ?
C04S C04I C05C 123.3(4) . . ?
C052 C04I C05C 121.2(5) . . ?
C03G C04J H04J 118.8 . . ?
C03V C04J C03G 122.4(3) . . ?
C03V C04J H04J 118.8 . . ?
C038 C04K H04C 109.5 . . ?
C038 C04K H04D 109.5 . . ?
C038 C04K H04F 109.5 . . ?
H04C C04K H04D 109.5 . . ?
H04C C04K H04F 109.5 . . ?
H04D C04K H04F 109.5 . . ?
N00R C04L C04D 125.5(4) . . ?
N00R C04L H04L 117.2 . . ?
C04D C04L H04L 117.2 . . ?
C03X C04M H04M 120.1 . . ?
C04T C04M C03X 119.8(4) . . ?
C04T C04M H04M 120.1 . . ?
C05I C04N C040 122.6(4) . . ?
N C04N C040 117.4(4) . . ?
N C04N C05I 120.0(4) . . ?
N02W C04O C04P 123.5(6) . . ?
N02W C04O C055 116.5(4) . . ?
C04P C04O C055 120.0(5) . . ?
C046 C04P H04P 120.3 . . ?
C04O C04P C046 119.4(5) . . ?
C04O C04P H04P 120.3 . . ?
C036 C04Q H04Q 118.6 . . ?
C04Y C04Q C036 122.7(4) . . ?
C04Y C04Q H04Q 118.6 . . ?
C03Q C04R H04R 120.8 . . ?
C04S C04R C03Q 118.4(4) . . ?
C04S C04R H04R 120.8 . . ?
C04I C04S C04R 121.3(4) . . ?
C04I C04S H04S 119.4 . . ?
C04R C04S H04S 119.4 . . ?
C04C C04T H04T 119.6 . . ?
C04M C04T C04C 120.8(4) . . ?
C04M C04T H04T 119.6 . . ?
C04B C04U C04D 120.8(4) . . ?
C04B C04U H04U 119.6 . . ?
C04D C04U H04U 119.6 . . ?
N048 C04V C045 117.5(4) . . ?
N048 C04V C05F 121.7(4) . . ?
C05F C04V C045 120.8(4) . . ?
C03D C04W H04G 109.5 . . ?
C03D C04W H04H 109.5 . . ?
C03D C04W H04I 109.5 . . ?
H04G C04W H04H 109.5 . . ?
H04G C04W H04I 109.5 . . ?
H04H C04W H04I 109.5 . . ?
C04E C04X C061 122.5(4) . . ?
C05A C04X C04E 115.6(4) . . ?
C05A C04X C061 121.9(5) . . ?
C03R C04Y H04Y 119.0 . . ?
C04Q C04Y C03R 121.9(4) . . ?
C04Q C04Y H04Y 119.0 . . ?
N03C C04Z C04C 124.8(4) . . ?
N03C C04Z H04Z 117.6 . . ?
C04C C04Z H04Z 117.6 . . ?
C03R C050 H050 119.3 . . ?
C03R C050 C057 121.4(4) . . ?
C057 C050 H050 119.3 . . ?
C065 N051 C042 115.4(4) . . ?
N02E C052 C04I 125.3(4) . . ?
N02E C052 H052 117.4 . . ?
C04I C052 H052 117.4 . . ?
C056 C053 C05O 123.6(5) . . ?
C056 C053 C06H 114.6(4) . . ?
C06H C053 C05O 121.7(5) . . ?
C03L C054 H05A 109.5 . . ?
C03L C054 H05B 109.5 . . ?
C03L C054 H05C 109.5 . . ?
H05A C054 H05B 109.5 . . ?
H05A C054 H05C 109.5 . . ?
H05B C054 H05C 109.5 . . ?
N04F C055 C04O 116.5(4) . . ?
N04F C055 C05B 122.8(6) . . ?
C05B C055 C04O 120.7(5) . . ?
C053 C056 H056 120.0 . . ?
C053 C056 C05I 120.0(5) . . ?
C05I C056 H056 120.0 . . ?
C036 C057 C050 123.0(4) . . ?
C036 C057 H057 118.5 . . ?
C050 C057 H057 118.5 . . ?
C04C C059 H05D 109.5 . . ?
C04C C059 H05E 109.5 . . ?
C04C C059 H05F 109.5 . . ?
H05D C059 H05E 109.5 . . ?
H05D C059 H05F 109.5 . . ?
H05E C059 H05F 109.5 . . ?
N02S C05A C04X 125.8(4) . . ?
N02S C05A H05Q 117.1 . . ?
C04X C05A H05Q 117.1 . . ?
C055 C05B H05T 120.0 . . ?
C05L C05B C055 120.0(6) . . ?
C05L C05B H05T 120.0 . . ?
C04I C05C H05U 109.5 . . ?
C04I C05C H05V 109.5 . . ?
C04I C05C H05X 109.5 . . ?
H05U C05C H05V 109.5 . . ?
H05U C05C H05X 109.5 . . ?
H05V C05C H05X 109.5 . . ?
N02W C05D C05E 123.1(5) . . ?
N02W C05D C05N 116.0(5) . . ?
C05E C05D C05N 120.8(7) . . ?
C046 C05E H05Y 119.7 . . ?
C05D C05E C046 120.5(6) . . ?
C05D C05E H05Y 119.7 . . ?
C04V C05F H05G 120.0 . . ?
C05H C05F C04V 120.0(5) . . ?
C05H C05F H05G 120.0 . . ?
C04D C05G H05H 109.5 . . ?
C04D C05G H05I 109.5 . . ?
C04D C05G H05J 109.5 . . ?
H05H C05G H05I 109.5 . . ?
H05H C05G H05J 109.5 . . ?
H05I C05G H05J 109.5 . . ?
C05F C05H H05K 120.3 . . ?
C05Q C05H C05F 119.4(5) . . ?
C05Q C05H H05K 120.3 . . ?
C04N C05I C056 121.9(5) . . ?
C04N C05I H05L 119.1 . . ?
C056 C05I H05L 119.1 . . ?
N03W C05K H4 109.5 . . ?
N03W C05K H 109.5 . . ?
N03W C05K HA 109.5 . . ?
H4 C05K H 109.5 . . ?
H4 C05K HA 109.5 . . ?
H C05K HA 109.5 . . ?
C05B C05L H05 120.0 . . ?
C05B C05L C05P 120.0(6) . . ?
C05P C05L H05 120.0 . . ?
O03O C05M N03W 127.1(7) . . ?
O03O C05M H5 116.4 . . ?
N03W C05M H5 116.4 . . ?
C05U C05N C05D 119.5(8) . . ?
N066 C05N C05D 116.9(6) . . ?
N066 C05N C05U 123.6(7) . . ?
C053 C05O H05M 109.5 . . ?
C053 C05O H05N 109.5 . . ?
C053 C05O H05O 109.5 . . ?
H05M C05O H05N 109.5 . . ?
H05M C05O H05O 109.5 . . ?
H05N C05O H05O 109.5 . . ?
C05L C05P C05V 115.6(6) . . ?
C05L C05P C06B 124.2(6) . . ?
C05V C05P C06B 120.2(7) . . ?
C05H C05Q C05Z 116.9(5) . . ?
C05H C05Q C069 122.3(6) . . ?
C05Z C05Q C069 120.8(6) . . ?
N04G C05R H05R 117.5 . . ?
N04G C05R C05T 125.0(8) . . ?
C05T C05R H05R 117.5 . . ?
C05R C05T C06A 114.6(6) . . ?
C05R C05T C06J 120.8(8) . . ?
C06A C05T C06J 124.5(6) . . ?
C05N C05U H1 121.9 . . ?
C062 C05U C05N 116.1(9) . . ?
C062 C05U H1 121.9 . . ?
N04F C05V C05P 125.0(7) . . ?
N04F C05V H2 117.5 . . ?
C05P C05V H2 117.5 . . ?
C06F C05W H05P 117.2 . . ?
C06L C05W H05P 117.2 . . ?
C06L C05W H05W 125.3 . . ?
C06L C05W C06F 125.7(7) . . ?
C06L C05W C06G 109.5(8) . . ?
C06G C05W H05W 125.3 . . ?
C04N N C06H 116.6(6) . . ?
C03K C05Y H3 119.5 . . ?
C065 C05Y C03K 121.1(5) . . ?
C065 C05Y H3 119.5 . . ?
N048 C05Z C05Q 124.2(6) . . ?
N048 C05Z H05Z 117.9 . . ?
C05Q C05Z H05Z 117.9 . . ?
N04G C060 C06E 123.1(7) . . ?
N04G C060 C06L 116.3(5) . . ?
C06E C060 C06L 120.6(8) . . ?
C04X C061 H06J 109.5 . . ?
C04X C061 H06K 109.5 . . ?
C04X C061 H06L 109.5 . . ?
H06J C061 H06K 109.5 . . ?
H06J C061 H06L 109.5 . . ?
H06K C061 H06L 109.5 . . ?
C05U C062 H062 119.0 . . ?
C06K C062 C05U 121.9(7) . . ?
C06K C062 H062 119.0 . . ?
C06T N064 C06I 118.1(6) . . ?
N051 C065 C05Y 123.3(5) . . ?
N051 C065 C06I 117.7(5) . . ?
C05Y C065 C06I 119.0(5) . . ?
C06Q N066 C05N 116.6(8) . . ?
C058 C067 H067 120.3 . . ?
C058 C067 C05J 119.5(12) . . ?
C05J C067 H067 120.3 . . ?
C067 C058 H058 118.8 . . ?
C067 C058 C04H 122.5(14) . . ?
C04H C058 H058 118.8 . . ?
C03G C04H C058 114.3(14) . . ?
C03G C04H C063 128.9(11) . . ?
C063 C04H C058 116.4(13) . . ?
C04H C063 H063 119.5 . . ?
C04H C063 C05S 121.1(12) . . ?
C05S C063 H063 119.5 . . ?
C063 C05S H05S 119.5 . . ?
C05J C05S C063 120.9(14) . . ?
C05J C05S H05S 119.5 . . ?
C067 C05J C06F 117.8(13) . . ?
C05S C05J C067 119.6(11) . . ?
C05S C05J C06F 122.5(12) . . ?
C05Q C069 H06A 109.5 . . ?
C05Q C069 H06B 109.5 . . ?
C05Q C069 H06C 109.5 . . ?
H06A C069 H06B 109.5 . . ?
H06A C069 H06C 109.5 . . ?
H06B C069 H06C 109.5 . . ?
C05T C06A H06D 119.3 . . ?
C06E C06A C05T 121.3(6) . . ?
C06E C06A H06D 119.3 . . ?
C05P C06B H06M 109.5 . . ?
C05P C06B H06N 109.5 . . ?
C05P C06B H06O 109.5 . . ?
H06M C06B H06N 109.5 . . ?
H06M C06B H06O 109.5 . . ?
H06N C06B H06O 109.5 . . ?
N03W C06C H06U 109.5 . . ?
N03W C06C H06V 109.5 . . ?
N03W C06C H06W 109.5 . . ?
H06U C06C H06V 109.5 . . ?
H06U C06C H06W 109.5 . . ?
H06V C06C H06W 109.5 . . ?
C060 C06E H06E 121.2 . . ?
C06A C06E C060 117.6(9) . . ?
C06A C06E H06E 121.2 . . ?
C05J C06F C05W 124.1(9) . . ?
C06P C06F C05W 111.5(7) . . ?
C06P C06F C05J 123.4(9) . . ?
C5 N06G C06L 121.7(7) . . ?
C053 C06H H06H 116.6 . . ?
N C06H C053 126.8(6) . . ?
N C06H H06H 116.6 . . ?
N064 C06I C065 117.4(5) . . ?
N064 C06I C06O 120.8(6) . . ?
C06O C06I C065 121.8(6) . . ?
C05T C06J H06F 109.5 . . ?
C05T C06J H06G 109.5 . . ?
C05T C06J H06I 109.5 . . ?
H06F C06J H06G 109.5 . . ?
H06F C06J H06I 109.5 . . ?
H06G C06J H06I 109.5 . . ?
C062 C06K C06Q 116.6(8) . . ?
C062 C06K C13 123.9(9) . . ?
C06Q C06K C13 119.1(13) . . ?
C05W C06L C060 120.9(8) . . ?
C05W C06L N06G 115.2(8) . . ?
C05W C06L N7 123.7(8) . . ?
C060 C06L N7 100.1(8) . . ?
N06G C06L C060 121.1(6) . . ?
C06O C06N H06Q 118.9 . . ?
C06R C06N H06Q 118.9 . . ?
C06R C06N C06O 122.1(8) . . ?
C06I C06O H06R 120.9 . . ?
C06N C06O C06I 118.2(7) . . ?
C06N C06O H06R 120.9 . . ?
C06F C06P H06P 119.1 . . ?
C06F C06P C5 121.7(7) . . ?
C5 C06P H06P 119.1 . . ?
N066 C06Q C06K 124.6(12) . . ?
N066 C06Q H06S 117.7 . . ?
C06K C06Q H06S 117.7 . . ?
C06N C06R C06T 114.0(8) . . ?
C06N C06R C21 123.7(9) . . ?
C21 C06R C06T 122.0(10) . . ?
N064 C06T C06R 126.8(8) . . ?
N064 C06T H06T 116.6 . . ?
C06R C06T H06T 116.6 . . ?
N06G C5 C06P 122.4(8) . . ?
N06G C5 C06S 116.9(7) . . ?
C06P C5 C06S 120.7(7) . . ?
C06K C13 H13A 109.5 . . ?
C06K C13 H13B 109.5 . . ?
C06K C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C06R C21 H21A 109.5 . . ?
C06R C21 H21B 109.5 . . ?
C06R C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 N2 C3 129.6(13) . . ?
C16 N2 C3 114.9(13) . . ?
C16 N2 C6 115.5(11) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.7 . . ?
N2 C3 H3C 109.2 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C16 H16 121.4 . . ?
O4 C16 N2 117.2(16) . . ?
O4 C16 H16 121.4 . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C06G 122.8(12) . . ?
C06G C11 H11 118.6 . . ?
N11 C1 C9 118.2(9) . . ?
N11 C1 C32 123.4(8) . . ?
C32 C1 C9 118.0(9) . . ?
C10 N7 C06L 112.4(8) . . ?
C1 N11 C042 119.6(7) . . ?
C11 C10 N7 114.8(14) . . ?
C11 C10 C18 126.2(15) . . ?
N7 C10 C18 119.0(11) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.6 . . ?
C15 C17 H17B 109.4 . . ?
C15 C17 H17C 109.5 . . ?
N12 C19 H19 118.7 . . ?
C15 C19 H19 118.7 . . ?
C15 C19 N12 123(2) . . ?
C18 N12 C19 117.0(14) . . ?
N12 C18 C10 113.6(11) . . ?
C12 C18 C10 127(2) . . ?
C12 C18 N12 119(2) . . ?
C18 C12 H12 118.2 . . ?
C18 C12 C8 124(2) . . ?
C8 C12 H12 118.2 . . ?
C12 C8 H8 120.0 . . ?
C15 C8 C12 120.1(17) . . ?
C15 C8 H8 120.0 . . ?
C19 C15 C17 119.7(18) . . ?
C8 C15 C17 122.1(14) . . ?
C8 C15 C19 116.9(18) . . ?
C7 C27 H27 122.8 . . ?
C7 C27 C25 114.4(15) . . ?
C25 C27 H27 122.8 . . ?
C27 C7 H7 115.0 . . ?
C27 C7 N10 130(2) . . ?
N10 C7 H7 115.0 . . ?
C7 N10 C9 115.5(16) . . ?
N10 C9 C1 117.9(10) . . ?
N10 C9 C2 121.9(11) . . ?
C2 C9 C1 120.2(11) . . ?
C9 C2 H2A 120.8 . . ?
C25 C2 C9 118.5(16) . . ?
C25 C2 H2A 120.8 . . ?
C27 C25 H25 120.4 . . ?
C2 C25 C27 119.2(16) . . ?
C2 C25 H25 120.4 . . ?
C03K C32 H32 121.3 . . ?
C1 C32 C03K 117.4(8) . . ?
C1 C32 H32 121.3 . . ?
C05W C06G C11 126.8(8) . . ?
C05W C06G C24 110.6(10) . . ?
C11 C06G C24 122.6(9) . . ?
C1C C0 H0 119.8 . . ?
C24 C0 H0 119.8 . . ?
C24 C0 C1C 120.5(11) . . ?
C0 C1C H1C 118.7 . . ?
C1D C1C C0 122.6(12) . . ?
C1D C1C H1C 118.7 . . ?
C1C C1D C03G 123.6(9) . . ?
C1C C1D C1B 115.3(11) . . ?
C1B C1D C03G 120.8(8) . . ?
C1D C1B H1B 119.0 . . ?
C1A C1B C1D 122.0(10) . . ?
C1A C1B H1B 119.0 . . ?
C1B C1A H1A 119.5 . . ?
C24 C1A C1B 120.9(10) . . ?
C24 C1A H1A 119.5 . . ?
C0 C24 C06G 119.9(11) . . ?
C1A C24 C06G 121.5(10) . . ?
C1A C24 C0 118.5(10) . . ?
H1D O1 H1E 109.5 . . ?
C26 N1 C4 102.6(15) . . ?
C26 N1 C23 137.2(12) . . ?
C23 N1 C4 112.7(12) . . ?
N1 C26 H26 127.3 . . ?
N1 C26 O3 105.3(17) . . ?
O3 C26 H26 127.4 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N068 C35 C06M 120.0 . . ?
C06M C35 N068 145.1(14) 2_557 . ?
C06M C35 C06M 93.9(13) 2_557 . ?
C06M C35 C66 122.3(18) 2_557 2_557 ?
C66 C35 C35 166.0(17) 2_557 2_557 ?
C66 C35 N068 22.8(8) 2_557 . ?
C66 C35 C06M 140.9(9) 2_557 . ?
C35 N068 C06S 120.0 . . ?
C66 N068 C35 38.8(12) 2_557 . ?
C66 N068 C06S 154.0(14) 2_557 . ?
C5 C06S C66 123.2(5) . 2_557 ?
N068 C06S C5 116.2(5) . . ?
N068 C06S C66 7.9(4) . 2_557 ?
C14 C06S C5 123.7(5) . . ?
C14 C06S N068 120.0 . . ?
C14 C06S C66 113.1(4) . 2_557 ?
C06S C14 H14 120.0 . . ?
C20 C14 C06S 120.0 . . ?
C20 C14 H14 120.0 . . ?
C14 C20 H20 120.0 . . ?
C06M C20 C14 120.0 . . ?
C06M C20 H20 120.0 . . ?
C35 C06M C35 86.1(11) 2_557 . ?
C35 C06M C20 152.5(11) 2_557 . ?
C35 C06M C06M 55.8(7) 2_557 2_557 ?
C35 C06M C06M 30.4(5) . 2_557 ?
C35 C06M C66 116.2(5) . . ?
C35 C06M C66 31.3(10) 2_557 . ?
C20 C06M C35 120.0 . . ?
C20 C06M C66 123.8(5) . . ?
C66 C06M C06M 86.1(5) . 2_557 ?
C35 C66 C06S 104.6(12) 2_557 2_557 ?
C35 C66 C06M 26.5(8) 2_557 . ?
C35 C66 H66 180.0 2_557 . ?
N068 C66 C06M 144.8(17) 2_557 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C00O H00O N03C 0.95 2.82 3.644(5) 146.4 . yes
C01Y H01Y N008 0.95 2.80 3.408(4) 122.3 1_455 yes
C02A H02A O4 0.95 2.48 3.358(12) 153.8 2_556 yes
C02B H02B O03O 0.95 2.52 3.308(5) 140.1 1_655 yes
C032 H032 O4 0.95 2.53 3.426(13) 156.8 2_556 yes
C03E H03E N00R 0.95 2.82 3.710(5) 157.1 2_666 yes
C03N H03K N02E 0.98 2.70 3.531(5) 142.5 2_566 yes
C043 H043 N007 0.95 2.91 3.795(5) 154.9 2_656 yes
C04P H04P O1 0.95 2.78 3.710(14) 165.7 . yes
C04W H04H O03O 0.98 2.67 3.639(6) 169.4 2_556 yes
C054 H05B O3 0.98 2.30 3.247(17) 163.0 2_556 yes
C056 H056 N02S 0.95 2.72 3.644(7) 163.8 2_656 yes
C059 H05F N04G 0.98 2.70 3.422(7) 130.5 1_554 yes
C05G H05J N048 0.98 2.58 3.539(7) 165.2 2_666 yes
C05K HA N004 0.98 2.98 3.588(6) 121.4 . yes
C05K HA O4 0.98 3.11 3.796(13) 128.3 2_556 yes
C05L H05 N005 0.95 2.94 3.648(6) 132.3 2_565 yes
C05O H05M O03O 0.98 3.08 3.781(7) 129.8 2_556 yes
C05O H05N O4 0.98 2.87 3.490(16) 121.7 . yes
C061 H06K O3 0.98 2.59 3.46(2) 149.0 2_556 yes
C06A H06D N02S 0.95 2.73 3.498(9) 138.9 1_556 yes
C06C H06W N 0.98 2.96 3.644(11) 128.0 1_455 yes
C06J H06F O1 0.98 2.57 3.543(17) 171.1 1_556 yes
C13 H13C O3 0.98 2.31 3.14(3) 141.3 1_564 yes
C16 H16 N 0.95 2.04 2.78(2) 132.7 . yes
C1A H1A N00X 0.95 3.11 3.782(14) 129.5 2_566 yes
O1 H1D N04F 0.85 2.28 3.116(12) 168.6 . yes
O1 H1E N03C 0.85 2.94 3.746(12) 157.9 . yes
C4 H4C N064 0.98 2.95 3.501(19) 116.3 . yes

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C00A C00E C00H -179.6(2) . . . . ?
N001 C00A C00V C00B 179.2(3) . . . . ?
N001 C00M C01B C00I 0.7(3) . . . . ?
N001 C00M C01B C02K 179.0(3) . . . . ?
N001 C00M C01H C02V -176.8(3) . . . . ?
N001 C00P C011 C00Q 178.0(3) . . . . ?
N002 C00L C00U C012 179.9(3) . . . . ?
N002 C00Z C02R C03G -176.7(3) . . . . ?
N002 C00Z C02U C02N 0.6(3) . . . . ?
N002 C00Z C02U C03V 177.9(3) . . . . ?
N002 C01Z C02N C02T 177.2(3) . . . . ?
N002 C01Z C02N C02U -1.4(3) . . . . ?
N003 C01F C01N C00T -1.0(4) . . . . ?
N003 C021 C03H N02S 173.6(3) . . . . ?
N003 C021 C03H C047 -5.9(5) . . . . ?
N004 C013 C01G C00S 0.1(4) . . . . ?
N004 C013 C01M N007 171.6(3) . . . . ?
N004 C013 C01M C032 -9.2(4) . . . . ?
N004 C01K C01O N006 -178.0(3) . . . . ?
N004 C01K C01O C02A 3.2(4) . . . . ?
N004 C01K C01P C00S -0.8(4) . . . . ?
N005 C014 C01F N003 -173.2(3) . . . . ?
N005 C014 C01F C01N 6.1(4) . . . . ?
N005 C014 C02C C037 2.2(5) . . . . ?
N006 C01O C02A C02Y 0.5(5) . . . . ?
N007 C01M C032 C03J 1.6(5) . . . . ?
N007 C03I C03L C03J 1.7(6) . . . . ?
N007 C03I C03L C054 -177.8(4) . . . . ?
N009 C02F C02L N008 172.6(3) . . . . ?
N009 C02F C02L C02J -3.3(5) . . . . ?
N009 C02F C03F C03A 1.3(5) . . . . ?
C00A N001 C00M C01B 174.7(3) . . . . ?
C00A N001 C00M C01H -9.4(5) . . . . ?
C00A N001 C00P C00I -174.3(2) . . . . ?
C00A N001 C00P C011 5.1(4) . . . . ?
C00A C00E C00H C00D -179.5(2) . . . . ?
C00A C00E C00H C00K 0.1(4) . . . . ?
C00B C00N C01I C01W 176.6(3) . . . . ?
C00B C00N C01V C022 -177.8(3) . . . . ?
C00C C00L C00U C012 -1.7(4) . . . . ?
C00C C016 C01E C012 -0.9(4) . . . . ?
C00D C00H C00K C00B -179.8(3) . . . . ?
C00E C00A C00V C00B 0.0(4) . . . . ?
C00E C00H C00K C00B 0.6(4) . . . . ?
N00F C030 C035 N008 -178.9(3) . . . . ?
N00F C030 C035 C031 -2.0(5) . . . . ?
N00F C030 C03T C043 1.1(6) . . . . ?
C00G C016 C01E C012 -179.8(3) . . . . ?
C00G C01A C01Q C00W -0.4(4) . . . . ?
C00H C00D C00Y C00O 179.3(3) . . . . ?
C00H C00D C018 C010 -179.2(3) . . . . ?
C00I C00P C011 C00Q -2.7(4) . . . . ?
C00I C01B C02K C03E 175.9(3) . . . . ?
C00J C00Q C011 C00P -176.1(2) . . . . ?
C00J C00Q C01C C01R 178.3(3) . . . . ?
C00J C01J C025 C01U -0.7(5) . . . . ?
C00J C01X C023 C01U 0.0(5) . . . . ?
C00K C00B C00N C01I 44.7(4) . . . . ?
C00K C00B C00N C01V -136.6(3) . . . . ?
C00K C00B C00V C00A 0.7(4) . . . . ?
C00L N002 C00Z C02R -10.5(5) . . . . ?
C00L N002 C00Z C02U 173.5(3) . . . . ?
C00L N002 C01Z C01T 5.1(5) . . . . ?
C00L N002 C01Z C02N -173.3(3) . . . . ?
C00L C00C C016 C00G -179.9(3) . . . . ?
C00L C00C C016 C01E 1.2(4) . . . . ?
C00L C00U C012 C017 180.0(3) . . . . ?
C00L C00U C012 C01E 1.9(4) . . . . ?
C00M N001 C00A C00E -49.3(4) . . . . ?
C00M N001 C00A C00V 131.4(3) . . . . ?
C00M N001 C00P C00I 2.3(3) . . . . ?
C00M N001 C00P C011 -178.3(3) . . . . ?
C00M C01B C02K C03E -1.9(5) . . . . ?
C00M C01H C02V C036 -178.5(3) . . . . ?
C00M C01H C02V C03E -0.7(5) . . . . ?
C00N C00B C00K C00H -176.8(3) . . . . ?
C00N C00B C00V C00A 176.5(3) . . . . ?
C00N C01I C01W C01D 1.3(5) . . . . ?
C00N C01V C022 C01D 1.1(4) . . . . ?
C00P N001 C00A C00E 126.6(3) . . . . ?
C00P N001 C00A C00V -52.7(4) . . . . ?
C00P N001 C00M C01B -1.8(3) . . . . ?
C00P N001 C00M C01H 174.1(3) . . . . ?
C00P C00I C01B C00M 0.7(3) . . . . ?
C00P C00I C01B C02K -177.3(3) . . . . ?
C00P C00I C01R C01C 4.0(4) . . . . ?
C00Q C00J C01J C025 -177.2(3) . . . . ?
C00Q C00J C01X C023 177.5(3) . . . . ?
C00Q C01C C01R C00I -1.8(4) . . . . ?
N00R C034 C03B N015 178.1(3) . . . . ?
N00R C034 C03B C02M 0.8(5) . . . . ?
N00R C034 C04B C04U 0.4(7) . . . . ?
C00S C00W C01Q C01A 177.5(3) . . . . ?
C00S C00W C01Y C029 -177.1(3) . . . . ?
C00T C020 C021 N003 -0.3(5) . . . . ?
C00T C020 C021 C03H 177.8(3) . . . . ?
C00U C012 C017 C02B -150.8(3) . . . . ?
C00U C012 C017 C02D 28.8(4) . . . . ?
C00U C012 C01E C016 -0.6(4) . . . . ?
C00V C00A C00E C00H -0.3(4) . . . . ?
C00V C00B C00K C00H -1.0(4) . . . . ?
C00V C00B C00N C01I -131.0(3) . . . . ?
C00V C00B C00N C01V 47.6(4) . . . . ?
C00W C00S C01G C013 177.6(3) . . . . ?
C00W C00S C01P C01K -177.3(3) . . . . ?
C00W C01Y C029 C00G -0.4(5) . . . . ?
N00X C03Y C049 C03S 1.8(6) . . . . ?
N00X C045 C04A C03S 1.1(6) . . . . ?
N00X C045 C04V N048 -172.7(4) . . . . ?
N00X C045 C04V C05F 6.9(6) . . . . ?
C00Y C00D C00H C00E 25.7(4) . . . . ?
C00Y C00D C00H C00K -153.8(3) . . . . ?
C00Y C00D C018 C010 -0.3(4) . . . . ?
C00Y C00O C019 C00T 177.0(3) . . . . ?
C00Y C00O C019 C010 -1.4(4) . . . . ?
C00Z N002 C00L C00C 134.8(3) . . . . ?
C00Z N002 C00L C00U -46.8(4) . . . . ?
C00Z N002 C01Z C01T -179.9(3) . . . . ?
C00Z N002 C01Z C02N 1.8(3) . . . . ?
C00Z C02R C03G C04J 0.3(5) . . . . ?
C00Z C02R C03G C04H 179.3(12) . . . . ?
C00Z C02R C03G C1D -178.8(5) . . . . ?
C00Z C02U C03V C04J -1.2(5) . . . . ?
C011 C00Q C01C C01R -2.6(4) . . . . ?
C012 C017 C02B C02G 178.9(3) . . . . ?
C012 C017 C02D C026 -179.0(3) . . . . ?
C013 N004 C01K C01O -178.2(3) . . . . ?
C013 N004 C01K C01P -0.6(4) . . . . ?
C013 C01M C032 C03J -177.5(3) . . . . ?
C014 N005 C02P C027 0.5(5) . . . . ?
C014 C01F C01N C00T 179.8(3) . . . . ?
C014 C02C C037 C027 -1.4(5) . . . . ?
N015 C040 C04N C05I -5.9(6) . . . . ?
N015 C040 C04N N 173.5(5) . . . . ?
C016 C00C C00L N002 178.5(3) . . . . ?
C016 C00C C00L C00U 0.1(4) . . . . ?
C016 C00G C01A C01Q -177.2(3) . . . . ?
C016 C00G C029 C01Y 177.6(3) . . . . ?
C017 C012 C01E C016 -178.7(3) . . . . ?
C017 C02B C02G C028 -0.4(5) . . . . ?
C018 C00D C00H C00E -155.4(3) . . . . ?
C018 C00D C00H C00K 25.0(4) . . . . ?
C018 C00D C00Y C00O 0.4(4) . . . . ?
C018 C010 C019 C00O 1.5(4) . . . . ?
C018 C010 C019 C00T -176.9(3) . . . . ?
C019 C00O C00Y C00D 0.4(4) . . . . ?
C019 C00T C01N C01F 179.9(3) . . . . ?
C019 C00T C020 C021 -179.3(3) . . . . ?
C019 C010 C018 C00D -0.6(4) . . . . ?
C01A C00G C016 C00C 36.1(4) . . . . ?
C01A C00G C016 C01E -145.1(3) . . . . ?
C01A C00G C029 C01Y -2.1(4) . . . . ?
C01B C00I C00P N001 -1.9(3) . . . . ?
C01B C00I C00P C011 178.7(3) . . . . ?
C01B C00I C01R C01C -176.6(3) . . . . ?
C01B C00M C01H C02V -1.4(5) . . . . ?
C01B C02K C03E C02V -0.2(5) . . . . ?
C01C C00Q C011 C00P 4.8(4) . . . . ?
C01D C02I C02J C02L -176.3(3) . . . . ?
C01D C02I C031 C035 176.0(3) . . . . ?
C01E C012 C017 C02B 27.2(4) . . . . ?
C01E C012 C017 C02D -153.1(3) . . . . ?
C01F N003 C021 C020 -0.4(4) . . . . ?
C01F N003 C021 C03H -178.6(3) . . . . ?
C01F C014 C02C C037 -178.0(3) . . . . ?
C01G C00S C00W C01Q 143.1(3) . . . . ?
C01G C00S C00W C01Y -37.3(4) . . . . ?
C01G C00S C01P C01K 1.9(4) . . . . ?
C01G C013 C01M N007 -8.7(4) . . . . ?
C01G C013 C01M C032 170.5(3) . . . . ?
C01H C00M C01B C00I -175.6(3) . . . . ?
C01H C00M C01B C02K 2.7(4) . . . . ?
C01H C02V C036 C04Q -174.6(4) . . . . ?
C01H C02V C036 C057 8.0(6) . . . . ?
C01H C02V C03E C02K 1.5(5) . . . . ?
C01I C00N C01V C022 0.9(4) . . . . ?
C01J C00J C00Q C011 21.1(4) . . . . ?
C01J C00J C00Q C01C -159.8(3) . . . . ?
C01J C00J C01X C023 -2.0(4) . . . . ?
C01K N004 C013 C01G 0.9(4) . . . . ?
C01K N004 C013 C01M -179.4(3) . . . . ?
C01K C01O C02A C02Y 179.2(3) . . . . ?
C01L C01T C01Z N002 179.6(3) . . . . ?
C01L C01T C01Z C02N -2.2(4) . . . . ?
C01L C024 C03M C041 174.1(3) . . . . ?
C01L C02O C02T C02N -1.7(5) . . . . ?
C01M N007 C03I C03L -0.3(6) . . . . ?
C01M C013 C01G C00S -179.6(3) . . . . ?
C01M C032 C03J C03L -0.1(6) . . . . ?
C01N C00T C019 C00O -35.9(4) . . . . ?
C01N C00T C019 C010 142.4(3) . . . . ?
C01N C00T C020 C021 0.3(4) . . . . ?
C01O N006 C033 C02Q -0.3(5) . . . . ?
C01O C01K C01P C00S 176.7(3) . . . . ?
C01O C02A C02Y C02Q 0.6(5) . . . . ?
C01P C00S C00W C01Q -37.8(4) . . . . ?
C01P C00S C00W C01Y 141.9(3) . . . . ?
C01P C00S C01G C013 -1.5(4) . . . . ?
C01P C01K C01O N006 4.3(4) . . . . ?
C01P C01K C01O C02A -174.4(3) . . . . ?
C01Q C00W C01Y C029 2.5(5) . . . . ?
C01R C00I C00P N001 177.7(2) . . . . ?
C01R C00I C00P C011 -1.7(4) . . . . ?
C01R C00I C01B C00M -178.7(3) . . . . ?
C01R C00I C01B C02K 3.3(6) . . . . ?
C01S C024 C03M C041 -4.1(5) . . . . ?
C01S C02H C039 C03S 176.1(3) . . . . ?
C01S C02H C039 C041 -3.1(5) . . . . ?
C01T C01L C024 C01S 25.0(4) . . . . ?
C01T C01L C024 C03M -153.2(3) . . . . ?
C01T C01L C02O C02T -1.7(4) . . . . ?
C01T C01Z C02N C02T -1.3(4) . . . . ?
C01T C01Z C02N C02U -179.9(3) . . . . ?
C01U C03K C05Y C065 179.0(5) . . . . ?
C01U C03K C32 C1 -169.6(9) . . . . ?
C01V C00N C01I C01W -2.1(4) . . . . ?
C01W C01D C022 C01V -1.9(4) . . . . ?
C01W C01D C02I C02J 142.5(3) . . . . ?
C01W C01D C02I C031 -33.3(4) . . . . ?
C01X C00J C00Q C011 -158.4(3) . . . . ?
C01X C00J C00Q C01C 20.7(4) . . . . ?
C01X C00J C01J C025 2.4(4) . . . . ?
C01Y C00W C01Q C01A -2.1(4) . . . . ?
C01Z N002 C00L C00C -51.1(4) . . . . ?
C01Z N002 C00L C00U 127.4(3) . . . . ?
C01Z N002 C00Z C02R 174.5(3) . . . . ?
C01Z N002 C00Z C02U -1.4(3) . . . . ?
C01Z C02N C02T C02O 3.2(4) . . . . ?
C01Z C02N C02U C00Z 0.5(3) . . . . ?
C01Z C02N C02U C03V -176.2(4) . . . . ?
C020 C00T C019 C00O 143.7(3) . . . . ?
C020 C00T C019 C010 -38.0(4) . . . . ?
C020 C00T C01N C01F 0.3(4) . . . . ?
C020 C021 C03H N02S -4.6(5) . . . . ?
C020 C021 C03H C047 175.9(3) . . . . ?
C021 N003 C01F C014 -179.7(3) . . . . ?
C021 N003 C01F C01N 1.1(4) . . . . ?
C021 C03H C047 C04E 178.2(4) . . . . ?
C022 C01D C01W C01I 0.7(4) . . . . ?
C022 C01D C02I C02J -34.9(5) . . . . ?
C022 C01D C02I C031 149.3(3) . . . . ?
C023 C01U C025 C01J -1.4(5) . . . . ?
C023 C01U C03K C02Z -22.7(5) . . . . ?
C023 C01U C03K C05Y 169.4(4) . . . . ?
C023 C01U C03K C32 130.0(7) . . . . ?
C024 C01L C01T C01Z -178.2(3) . . . . ?
C024 C01L C02O C02T -179.9(3) . . . . ?
C024 C01S C02H C039 -0.3(5) . . . . ?
C024 C03M C041 C039 0.7(5) . . . . ?
C025 C01U C023 C01X 1.7(4) . . . . ?
C025 C01U C03K C02Z 158.4(3) . . . . ?
C025 C01U C03K C05Y -9.5(6) . . . . ?
C025 C01U C03K C32 -49.0(7) . . . . ?
C026 C028 C02G C02B 1.6(5) . . . . ?
C026 C028 C02X C02M -27.5(5) . . . . ?
C026 C028 C02X C03Z 159.4(3) . . . . ?
C028 C026 C02D C017 0.5(5) . . . . ?
C028 C02X C03Z C040 172.7(3) . . . . ?
C029 C00G C016 C00C -143.6(3) . . . . ?
C029 C00G C016 C01E 35.3(4) . . . . ?
C029 C00G C01A C01Q 2.5(4) . . . . ?
C02B C017 C02D C026 0.7(4) . . . . ?
C02C C014 C01F N003 7.0(4) . . . . ?
C02C C014 C01F C01N -173.8(3) . . . . ?
C02D C017 C02B C02G -0.7(4) . . . . ?
C02D C026 C028 C02G -1.6(5) . . . . ?
C02D C026 C028 C02X 173.8(3) . . . . ?
N02E C03Q C042 C02Z -6.5(6) . . . . ?
N02E C03Q C042 N051 157.9(4) . . . . ?
N02E C03Q C042 N11 -160.4(6) . . . . ?
N02E C03Q C04R C04S 0.0(7) . . . . ?
C02F N009 C03P C038 -0.8(6) . . . . ?
C02G C028 C02X C02M 147.8(3) . . . . ?
C02G C028 C02X C03Z -25.3(5) . . . . ?
C02H C01S C024 C01L -174.4(3) . . . . ?
C02H C01S C024 C03M 3.9(5) . . . . ?
C02H C039 C03S C049 -17.4(5) . . . . ?
C02H C039 C03S C04A 161.7(4) . . . . ?
C02H C039 C041 C03M 3.0(5) . . . . ?
C02I C01D C01W C01I -176.8(3) . . . . ?
C02I C01D C022 C01V 175.5(3) . . . . ?
C02I C02J C02L N008 0.7(5) . . . . ?
C02I C02J C02L C02F 176.3(3) . . . . ?
C02I C031 C035 N008 0.0(5) . . . . ?
C02I C031 C035 C030 -176.7(3) . . . . ?
C02J C02I C031 C035 0.0(5) . . . . ?
C02L N008 C035 C030 177.3(3) . . . . ?
C02L N008 C035 C031 0.4(5) . . . . ?
C02L C02F C03F C03A 178.4(3) . . . . ?
C02M C02X C03Z C040 -0.7(5) . . . . ?
C02N C02U C03V C04J 175.2(3) . . . . ?
C02O C01L C01T C01Z 3.6(4) . . . . ?
C02O C01L C024 C01S -156.9(3) . . . . ?
C02O C01L C024 C03M 24.9(4) . . . . ?
C02P N005 C014 C01F 178.4(3) . . . . ?
C02P N005 C014 C02C -1.7(5) . . . . ?
C02P C027 C037 C02C 0.2(5) . . . . ?
C02R C00Z C02U C02N -175.7(3) . . . . ?
C02R C00Z C02U C03V 1.6(4) . . . . ?
C02R C03G C04J C03V 0.0(5) . . . . ?
C02R C03G C04H C058 15(2) . . . . ?
C02R C03G C04H C063 -156.8(12) . . . . ?
C02R C03G C1D C1C 40.6(11) . . . . ?
C02R C03G C1D C1B -146.2(7) . . . . ?
N02S C03H C047 C04E -1.3(6) . . . . ?
C02T C02N C02U C00Z -177.8(3) . . . . ?
C02T C02N C02U C03V 5.5(6) . . . . ?
C02U C00Z C02R C03G -1.2(4) . . . . ?
C02U C02N C02T C02O -178.7(3) . . . . ?
C02U C03V C04J C03G 0.4(5) . . . . ?
C02V C036 C04Q C04Y -175.4(4) . . . . ?
C02V C036 C057 C050 177.0(5) . . . . ?
N02W C04O C04P C046 1.4(7) . . . . ?
N02W C04O C055 N04F 153.9(4) . . . . ?
N02W C04O C055 C05B -27.1(6) . . . . ?
N02W C05D C05E C046 -1.2(8) . . . . ?
N02W C05D C05N C05U 7.7(8) . . . . ?
N02W C05D C05N N066 -173.8(7) . . . . ?
C02X C028 C02G C02B -173.9(3) . . . . ?
C02X C02M C03B N015 2.3(6) . . . . ?
C02X C02M C03B C034 179.4(3) . . . . ?
C02X C03Z C040 N015 0.4(6) . . . . ?
C02X C03Z C040 C04N -178.0(3) . . . . ?
C02Y C02Q C033 N006 1.3(5) . . . . ?
C02Z C03K C05Y C065 10.3(8) . . . . ?
C02Z C03K C32 C1 -15.5(13) . . . . ?
C02Z C042 N051 C065 -10.9(8) . . . . ?
C02Z C042 N11 C1 20.6(12) . . . . ?
C030 N00F C044 C03D -1.0(6) . . . . ?
C030 C03T C043 C03D 0.0(6) . . . . ?
C031 C02I C02J C02L -0.3(5) . . . . ?
C032 C03J C03L C03I -1.4(6) . . . . ?
C032 C03J C03L C054 178.1(4) . . . . ?
C033 N006 C01O C01K -179.3(3) . . . . ?
C033 N006 C01O C02A -0.6(5) . . . . ?
C033 C02Q C02Y C02A -1.4(5) . . . . ?
C034 N00R C04L C04D 1.1(7) . . . . ?
C034 C04B C04U C04D 0.0(7) . . . . ?
C035 N008 C02L C02F -176.6(3) . . . . ?
C035 N008 C02L C02J -0.7(5) . . . . ?
C035 C030 C03T C043 -178.2(4) . . . . ?
C036 C02V C03E C02K 179.3(3) . . . . ?
C036 C04Q C04Y C03R -2.4(8) . . . . ?
C037 C027 C02P N005 0.2(5) . . . . ?
C038 C03A C03F C02F 0.1(5) . . . . ?
C039 C03S C049 C03Y 176.3(3) . . . . ?
C039 C03S C04A C045 -177.7(4) . . . . ?
C03A C038 C03P N009 2.1(6) . . . . ?
C03B N015 C040 C03Z 1.2(5) . . . . ?
C03B N015 C040 C04N 179.7(3) . . . . ?
C03B C02M C02X C028 -173.9(3) . . . . ?
C03B C02M C02X C03Z -0.6(5) . . . . ?
C03B C034 C04B C04U 178.8(4) . . . . ?
N03C C03X C03Y N00X -175.5(4) . . . . ?
N03C C03X C03Y C049 2.2(6) . . . . ?
N03C C03X C04M C04T 2.7(7) . . . . ?
C03E C02V C036 C04Q 7.7(6) . . . . ?
C03E C02V C036 C057 -169.7(4) . . . . ?
C03F C02F C02L N008 -4.7(5) . . . . ?
C03F C02F C02L C02J 179.4(3) . . . . ?
C03G C04H C063 C05S 172.4(15) . . . . ?
C03G C1D C1B C1A -176.7(9) . . . . ?
C03H N02S C05A C04X 0.8(8) . . . . ?
C03H C047 C04E C04X -1.2(6) . . . . ?
C03I N007 C01M C013 177.7(3) . . . . ?
C03I N007 C01M C032 -1.4(5) . . . . ?
C03K C01U C023 C01X -177.3(3) . . . . ?
C03K C01U C025 C01J 177.6(3) . . . . ?
C03K C02Z C042 C03Q 177.5(4) . . . . ?
C03K C02Z C042 N051 14.6(7) . . . . ?
C03K C02Z C042 N11 -28.1(8) . . . . ?
C03K C05Y C065 N051 -7.7(10) . . . . ?
C03K C05Y C065 C06I 170.5(6) . . . . ?
C03N C027 C02P N005 -178.3(3) . . . . ?
C03N C027 C037 C02C 178.8(3) . . . . ?
C03P N009 C02F C02L -178.2(3) . . . . ?
C03P N009 C02F C03F -0.9(5) . . . . ?
C03P C038 C03A C03F -1.7(5) . . . . ?
C03Q N02E C052 C04I 0.7(7) . . . . ?
C03Q C042 N051 C065 -174.6(5) . . . . ?
C03Q C042 N11 C1 175.4(8) . . . . ?
C03Q C04R C04S C04I -1.0(8) . . . . ?
C03R C046 C04P C04O 176.3(4) . . . . ?
C03R C046 C05E C05D -176.3(4) . . . . ?
C03R C050 C057 C036 -0.8(9) . . . . ?
C03S C039 C041 C03M -176.3(3) . . . . ?
C03T C030 C035 N008 0.4(5) . . . . ?
C03T C030 C035 C031 177.3(3) . . . . ?
C03U C02Q C02Y C02A 177.7(3) . . . . ?
C03U C02Q C033 N006 -177.8(3) . . . . ?
C03X N03C C04Z C04C -0.8(8) . . . . ?
C03X C03Y C049 C03S -175.7(4) . . . . ?
C03X C04M C04T C04C 0.3(8) . . . . ?
C03Y N00X C045 C04A -2.2(6) . . . . ?
C03Y N00X C045 C04V 179.5(4) . . . . ?
C03Y C03X C04M C04T -176.9(4) . . . . ?
C03Z C040 C04N C05I 172.6(5) . . . . ?
C03Z C040 C04N N -8.0(7) . . . . ?
C040 N015 C03B C02M -2.6(5) . . . . ?
C040 N015 C03B C034 -179.8(3) . . . . ?
C040 C04N C05I C056 -179.0(5) . . . . ?
C040 C04N N C06H 177.1(8) . . . . ?
C041 C039 C03S C049 161.8(4) . . . . ?
C041 C039 C03S C04A -19.0(6) . . . . ?
C042 C02Z C03K C01U 178.0(4) . . . . ?
C042 C02Z C03K C05Y -13.3(6) . . . . ?
C042 C02Z C03K C32 25.7(8) . . . . ?
C042 C03Q C04R C04S 175.4(4) . . . . ?
C042 N051 C065 C05Y 7.4(9) . . . . ?
C042 N051 C065 C06I -170.9(5) . . . . ?
C043 C03D C044 N00F 1.9(6) . . . . ?
C044 N00F C030 C035 178.7(3) . . . . ?
C044 N00F C030 C03T -0.6(5) . . . . ?
C044 C03D C043 C03T -1.3(6) . . . . ?
C045 N00X C03Y C03X 178.5(3) . . . . ?
C045 N00X C03Y C049 0.8(6) . . . . ?
C045 C04V C05F C05H 178.7(5) . . . . ?
C046 C03R C04Y C04Q 177.6(4) . . . . ?
C046 C03R C050 C057 -176.1(5) . . . . ?
C047 C04E C04X C05A 3.2(7) . . . . ?
C047 C04E C04X C061 -176.5(5) . . . . ?
N048 C04V C05F C05H -1.7(8) . . . . ?
C049 C03S C04A C045 1.5(6) . . . . ?
C04A C03S C049 C03Y -2.9(6) . . . . ?
C04A C045 C04V N048 9.0(7) . . . . ?
C04A C045 C04V C05F -171.3(4) . . . . ?
C04B C034 C03B N015 -0.4(5) . . . . ?
C04B C034 C03B C02M -177.7(4) . . . . ?
C04E C04X C05A N02S -3.2(8) . . . . ?
N04F C055 C05B C05L 0.0(7) . . . . ?
N04G C05R C05T C06A -5.5(10) . . . . ?
N04G C05R C05T C06J 178.1(7) . . . . ?
N04G C060 C06E C06A -1.6(13) . . . . ?
N04G C060 C06L C05W -13.8(16) . . . . ?
N04G C060 C06L N06G -173.7(9) . . . . ?
N04G C060 C06L N7 126.0(8) . . . . ?
C04J C03G C04H C058 -165.9(11) . . . . ?
C04J C03G C04H C063 22(2) . . . . ?
C04J C03G C1D C1C -138.4(8) . . . . ?
C04J C03G C1D C1B 34.8(11) . . . . ?
C04K C038 C03A C03F 178.6(3) . . . . ?
C04K C038 C03P N009 -178.2(4) . . . . ?
C04L N00R C034 C03B -179.4(4) . . . . ?
C04L N00R C034 C04B -0.9(6) . . . . ?
C04L C04D C04U C04B 0.2(7) . . . . ?
C04M C03X C03Y N00X 4.2(6) . . . . ?
C04M C03X C03Y C049 -178.1(4) . . . . ?
C04N N C06H C053 4.3(17) . . . . ?
C04O N02W C05D C05E 0.2(8) . . . . ?
C04O N02W C05D C05N 176.9(4) . . . . ?
C04O C055 C05B C05L -179.0(5) . . . . ?
C04P C046 C05E C05D 2.1(7) . . . . ?
C04P C04O C055 N04F -27.2(6) . . . . ?
C04P C04O C055 C05B 151.9(4) . . . . ?
C04Q C036 C057 C050 -0.6(8) . . . . ?
C04R C03Q C042 C02Z 177.8(4) . . . . ?
C04R C03Q C042 N051 -17.8(7) . . . . ?
C04R C03Q C042 N11 23.9(8) . . . . ?
C04S C04I C052 N02E -1.6(7) . . . . ?
C04T C04C C04Z N03C 3.6(8) . . . . ?
C04U C04D C04L N00R -0.8(7) . . . . ?
C04V C045 C04A C03S 179.2(4) . . . . ?
C04V N048 C05Z C05Q 0.1(10) . . . . ?
C04V C05F C05H C05Q 1.6(9) . . . . ?
C04W C03D C043 C03T 178.9(4) . . . . ?
C04W C03D C044 N00F -178.3(4) . . . . ?
C04Y C03R C046 C04P -167.4(4) . . . . ?
C04Y C03R C046 C05E 11.0(7) . . . . ?
C04Y C03R C050 C057 0.7(8) . . . . ?
C04Z N03C C03X C03Y 177.2(4) . . . . ?
C04Z N03C C03X C04M -2.4(7) . . . . ?
C04Z C04C C04T C04M -3.2(7) . . . . ?
C050 C03R C046 C04P 9.2(7) . . . . ?
C050 C03R C046 C05E -172.4(5) . . . . ?
C050 C03R C04Y C04Q 0.8(8) . . . . ?
N051 C065 C06I N064 -164.2(7) . . . . ?
N051 C065 C06I C06O 18.1(10) . . . . ?
C052 N02E C03Q C042 -175.5(4) . . . . ?
C052 N02E C03Q C04R 0.1(7) . . . . ?
C052 C04I C04S C04R 1.7(7) . . . . ?
C053 C056 C05I C04N 0.0(9) . . . . ?
C055 N04F C05V C05P -1.6(9) . . . . ?
C055 C04O C04P C046 -177.5(4) . . . . ?
C055 C05B C05L C05P -1.5(8) . . . . ?
C056 C053 C06H N -2.8(16) . . . . ?
C057 C036 C04Q C04Y 2.2(7) . . . . ?
C059 C04C C04T C04M 177.1(5) . . . . ?
C059 C04C C04Z N03C -176.7(5) . . . . ?
C05A N02S C03H C021 -178.0(4) . . . . ?
C05A N02S C03H C047 1.5(6) . . . . ?
C05B C05L C05P C05V 1.4(8) . . . . ?
C05B C05L C05P C06B -179.3(6) . . . . ?
C05C C04I C04S C04R -177.2(5) . . . . ?
C05C C04I C052 N02E 177.3(5) . . . . ?
C05D N02W C04O C04P -0.3(7) . . . . ?
C05D N02W C04O C055 178.6(4) . . . . ?
C05D C05N C05U C062 179.7(6) . . . . ?
C05D C05N N066 C06Q 178.6(9) . . . . ?
C05E C046 C04P C04O -2.2(6) . . . . ?
C05E C05D C05N C05U -175.6(5) . . . . ?
C05E C05D C05N N066 2.9(10) . . . . ?
C05F C05H C05Q C05Z -0.8(10) . . . . ?
C05F C05H C05Q C069 179.7(6) . . . . ?
C05G C04D C04L N00R 179.0(5) . . . . ?
C05G C04D C04U C04B -179.6(5) . . . . ?
C05H C05Q C05Z N048 -0.1(11) . . . . ?
C05I C04N N C06H -3.4(12) . . . . ?
C05K N03W C05M O03O 176.2(5) . . . . ?
C05L C05P C05V N04F 0.2(9) . . . . ?
C05N C05D C05E C046 -177.7(5) . . . . ?
C05N C05U C062 C06K 4.6(13) . . . . ?
C05N N066 C06Q C06K -1(2) . . . . ?
C05O C053 C056 C05I -177.2(6) . . . . ?
C05O C053 C06H N 175.0(10) . . . . ?
C05R N04G C060 C06E 1.3(12) . . . . ?
C05R N04G C060 C06L 179.4(8) . . . . ?
C05R C05T C06A C06E 5.0(12) . . . . ?
C05T C06A C06E C060 -1.8(12) . . . . ?
C05U C05N N066 C06Q -3.0(15) . . . . ?
C05U C062 C06K C06Q -8.1(17) . . . . ?
C05U C062 C06K C13 179.2(11) . . . . ?
C05V N04F C055 C04O -179.4(5) . . . . ?
C05V N04F C055 C05B 1.5(8) . . . . ?
C05W C06F C06P C5 9.1(13) . . . . ?
C05W C06L N7 C10 -40.0(16) . . . . ?
C05W C06G C24 C0 151.1(9) . . . . ?
C05W C06G C24 C1A -26.2(14) . . . . ?
N C04N C05I C056 1.5(9) . . . . ?
C05Y C065 C06I N064 17.5(10) . . . . ?
C05Y C065 C06I C06O -160.2(7) . . . . ?
C05Z N048 C04V C045 -179.5(5) . . . . ?
C05Z N048 C04V C05F 0.8(8) . . . . ?
C060 N04G C05R C05T 2.5(10) . . . . ?
C060 C06L N7 C10 -178.3(9) . . . . ?
C061 C04X C05A N02S 176.5(5) . . . . ?
C062 C06K C06Q N066 6(2) . . . . ?
N064 C06I C06O C06N -0.5(12) . . . . ?
C065 C06I C06O C06N 177.2(7) . . . . ?
N066 C05N C05U C062 1.3(11) . . . . ?
C067 C058 C04H C03G -172.0(12) . . . . ?
C067 C058 C04H C063 1(2) . . . . ?
C067 C05J C06F C05W 130.2(12) . . . . ?
C067 C05J C06F C06P -37.4(17) . . . . ?
C058 C067 C05J C05S -2(2) . . . . ?
C058 C067 C05J C06F 179.8(11) . . . . ?
C058 C04H C063 C05S 1(2) . . . . ?
C04H C03G C04J C03V -179.1(11) . . . . ?
C04H C063 C05S C05J -3(2) . . . . ?
C063 C05S C05J C067 4(2) . . . . ?
C063 C05S C05J C06F -178.4(11) . . . . ?
C05S C05J C06F C05W -47.6(19) . . . . ?
C05S C05J C06F C06P 144.8(14) . . . . ?
C05J C067 C058 C04H 0(2) . . . . ?
C05J C06F C06P C5 178.0(11) . . . . ?
C069 C05Q C05Z N048 179.4(7) . . . . ?
C06B C05P C05V N04F -179.1(7) . . . . ?
C06C N03W C05M O03O -6.3(9) . . . . ?
C06E C060 C06L C05W 164.3(10) . . . . ?
C06E C060 C06L N06G 4.5(16) . . . . ?
C06E C060 C06L N7 -55.8(12) . . . . ?
C06F C05W C06L C060 -162.3(9) . . . . ?
C06F C05W C06L N06G -1.4(16) . . . . ?
C06F C06P C5 N06G 0.7(15) . . . . ?
C06F C06P C5 C06S -178.6(9) . . . . ?
N06G C5 C06S N068 164.1(7) . . . . ?
N06G C5 C06S C14 -19.8(12) . . . . ?
N06G C5 C06S C66 160.0(9) . . . 2_557 ?
C06H C053 C056 C05I 0.5(10) . . . . ?
C06I N064 C06T C06R 2.5(17) . . . . ?
C06J C05T C06A C06E -178.7(8) . . . . ?
C06L C05W C06F C05J -177.8(11) . . . . ?
C06L C05W C06F C06P -8.9(14) . . . . ?
C06L C05W C06G C11 -8.2(14) . . . . ?
C06L C05W C06G C24 169.6(9) . . . . ?
C06L C060 C06E C06A -179.6(9) . . . . ?
C06L N06G C5 C06P -12.7(15) . . . . ?
C06L N06G C5 C06S 166.6(10) . . . . ?
C06L N7 C10 C11 20.8(15) . . . . ?
C06L N7 C10 C18 -160.9(12) . . . . ?
C06N C06R C06T N064 -2.1(19) . . . . ?
C06O C06N C06R C06T 0.3(16) . . . . ?
C06O C06N C06R C21 173.6(14) . . . . ?
C06P C5 C06S N068 -16.6(12) . . . . ?
C06P C5 C06S C14 159.6(8) . . . . ?
C06P C5 C06S C66 -20.7(14) . . . 2_557 ?
C06R C06N C06O C06I 0.8(14) . . . . ?
C06T N064 C06I C065 -178.8(9) . . . . ?
C06T N064 C06I C06O -1.1(13) . . . . ?
C5 N06G C06L C05W 12.4(16) . . . . ?
C5 N06G C06L C060 173.3(10) . . . . ?
C5 C06S C14 C20 -176.0(9) . . . . ?
C13 C06K C06Q N066 179.4(13) . . . . ?
C21 C06R C06T N064 -175.6(14) . . . . ?
C3 N2 C16 O4 177.0(13) . . . . ?
C6 N2 C16 O4 -4(2) . . . . ?
C11 C10 C18 N12 -10(2) . . . . ?
C11 C10 C18 C12 163.7(15) . . . . ?
C11 C06G C24 C0 -30.9(14) . . . . ?
C11 C06G C24 C1A 151.8(12) . . . . ?
C1 C9 C2 C25 178.8(18) . . . . ?
N7 C10 C18 N12 172.3(12) . . . . ?
N7 C10 C18 C12 -14(2) . . . . ?
N11 C1 C9 N10 -174.9(12) . . . . ?
N11 C1 C9 C2 7.3(19) . . . . ?
N11 C1 C32 C03K 9.1(18) . . . . ?
C10 C11 C06G C05W -6.7(17) . . . . ?
C10 C11 C06G C24 175.6(10) . . . . ?
C10 C18 C12 C8 -179.2(17) . . . . ?
C19 N12 C18 C10 176.2(12) . . . . ?
C19 N12 C18 C12 2(2) . . . . ?
N12 C19 C15 C17 -177.5(13) . . . . ?
N12 C19 C15 C8 -10(3) . . . . ?
N12 C18 C12 C8 -6(3) . . . . ?
C18 C12 C8 C15 1(3) . . . . ?
C12 C8 C15 C17 173.3(15) . . . . ?
C12 C8 C15 C19 7(3) . . . . ?
C15 C19 N12 C18 6(2) . . . . ?
C27 C7 N10 C9 8(4) . . . . ?
C7 C27 C25 C2 7(3) . . . . ?
C7 N10 C9 C1 179.6(16) . . . . ?
C7 N10 C9 C2 -3(2) . . . . ?
N10 C9 C2 C25 1(3) . . . . ?
C9 C1 N11 C042 174.6(9) . . . . ?
C9 C1 C32 C03K -177.4(10) . . . . ?
C9 C2 C25 C27 -3(3) . . . . ?
C25 C27 C7 N10 -9(4) . . . . ?
C32 C1 N11 C042 -11.8(17) . . . . ?
C32 C1 C9 N10 11.2(18) . . . . ?
C32 C1 C9 C2 -166.6(14) . . . . ?
C06G C05W C06L C060 161.4(10) . . . . ?
C06G C05W C06L N7 31.2(14) . . . . ?
C06G C11 C10 N7 -2.0(17) . . . . ?
C06G C11 C10 C18 179.8(13) . . . . ?
C0 C1C C1D C03G 176.7(8) . . . . ?
C0 C1C C1D C1B 3.1(14) . . . . ?
C1C C0 C24 C06G -173.6(9) . . . . ?
C1C C0 C24 C1A 3.7(15) . . . . ?
C1C C1D C1B C1A -2.9(15) . . . . ?
C1D C03G C04J C03V 179.0(6) . . . . ?
C1D C1B C1A C24 3.3(18) . . . . ?
C1B C1A C24 C06G 173.7(9) . . . . ?
C1B C1A C24 C0 -3.6(18) . . . . ?
C24 C0 C1C C1D -3.6(14) . . . . ?
C4 N1 C26 O3 178.8(12) . . . . ?
C23 N1 C26 O3 -36(2) . . . . ?
C35 C35 N068 C06S 10.1(18) 2_557 . . . ?
C35 C35 N068 C66 -150(4) 2_557 . . 2_557 ?
C35 C35 C06M C20 -171.1(16) 2_557 . . . ?
C35 C35 C06M C06M 0.0(6) 2_557 . . 2_557 ?
C35 C35 C06M C66 9.0(13) 2_557 . . . ?
C35 N068 C06S C5 176.3(8) . . . . ?
C35 N068 C06S C14 0.0 . . . . ?
C35 N068 C06S C66 -30(4) . . . 2_557 ?
C35 C06M C66 C35 -17(2) . . . 2_557 ?
C35 C06M C66 N068 -22(4) . . . 2_557 ?
C35 C06M C66 N068 -5(2) 2_557 . . 2_557 ?
C35 C06M C66 C06S -5.2(15) . . . 2_557 ?
C35 C06M C66 C06S 12.2(14) 2_557 . . 2_557 ?
N068 C35 C06M C35 171.1(16) . . . 2_557 ?
N068 C35 C06M C20 0.0 . . . . ?
N068 C35 C06M C06M 171.1(19) . . . 2_557 ?
N068 C35 C06M C66 -179.9(9) . . . . ?
N068 C06S C14 C20 0.0 . . . . ?
C06S C14 C20 C06M 0.0 . . . . ?
C14 C20 C06M C35 -160(3) . . . 2_557 ?
C14 C20 C06M C35 0.0 . . . . ?
C14 C20 C06M C06M -8.9(19) . . . 2_557 ?
C14 C20 C06M C66 179.9(10) . . . . ?
C20 C06M C66 C35 163(3) . . . 2_557 ?
C20 C06M C66 N068 158(4) . . . 2_557 ?
C20 C06M C66 C06S 174.9(15) . . . 2_557 ?
C06M C35 N068 C06S 0.0 . . . . ?
C06M C35 N068 C06S 164(3) 2_557 . . . ?
C06M C35 N068 C66 5(3) 2_557 . . 2_557 ?
C06M C35 N068 C66 -160(3) . . . 2_557 ?
C06M C35 C06M C35 0.0(6) 2_557 . . 2_557 ?
C06M C35 C06M C20 -171.1(19) 2_557 . . . ?
C06M C35 C06M C66 9.0(17) 2_557 . . . ?
C06M C06M C66 C35 -12.9(16) 2_557 . . 2_557 ?
C06M C06M C66 N068 -18(4) 2_557 . . 2_557 ?
C06M C06M C66 C06S -0.7(8) 2_557 . . 2_557 ?
C66 C35 N068 C06S 160(3) 2_557 . . . ?
C66 C35 C06M C35 159(3) 2_557 . . 2_557 ?
C66 C35 C06M C20 -12.3(18) 2_557 . . . ?
C66 C35 C06M C06M 159(3) 2_557 . . 2_557 ?
C66 C35 C06M C66 167.8(17) 2_557 . . . ?
C66 N068 C06S C5 -154(4) 2_557 . . . ?
C66 N068 C06S C14 30(4) 2_557 . . . ?
C66 C06S C14 C20 4.2(7) 2_557 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.579
_oxdiff_exptl_absorpt_empirical_full_min 0.672


# start Validation Reply Form
_vrf_PLAT097_cmz-l               
;
PROBLEM:  Large Reported Max. (Positive) Residual Density 1.25 eA-3
RESPONSE: Crystals diffracted was very low. This alert can be attributed 
                     to quality and stability of crystals, structural disorder, 
                      size of unit cell, etc.
;
_vrf_PLAT241_cmz-l               
;
PROBLEM: High MainMol Ueq as Compared to Neighbors of
RESPONSE:  Checked, ok.
;
_vrf_PLAT420_cmz-l               
;
PROBLEM: D-H Bond Without Acceptor O1 --H1E . Please Check 
RESPONSE: Checked, ok.
;
_vrf_PLAT366_cmz-l               
;
PROBLEM: Short? C(sp?)-C(sp?) Bond C35 - C66_a . 0.99 Ang. 
RESPONSE: Checked, ok.
;
# end Validation Reply Form
