# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1821356'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C42 H48 N6 O3), 0.5(C2 H6 O)'
_chemical_formula_sum            'C43 H51 N6 O3.50'
_chemical_formula_weight         707.89

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   31.3723(17)
_cell_length_b                   5.5593(5)
_cell_length_c                   23.8849(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.048(6)
_cell_angle_gamma                90
_cell_volume                     4088.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2733
_cell_measurement_theta_min      2.8250
_cell_measurement_theta_max      73.9700

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            14477
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         5.162
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_full        66.586
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7110
_reflns_number_gt                4718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.975

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1683P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(8)
_chemical_absolute_configuration R
_refine_ls_number_reflns         7110
_refine_ls_number_parameters     521
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1033
_refine_ls_wR_factor_ref         0.2930
_refine_ls_wR_factor_gt          0.2555
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C01 C 0.6484(2) 0.7422(16) 0.3742(3) 0.0562(17) Uani 1 1 d . . . . .
H01 H 0.6332 0.8905 0.3688 0.067 Uiso 1 1 calc R U . . .
C02 C 0.6534(2) 0.5984(16) 0.3250(3) 0.0543(17) Uani 1 1 d . . . . .
C03 C 0.6763(2) 0.3842(16) 0.3303(3) 0.0537(18) Uani 1 1 d . . . . .
H03 H 0.6905 0.3321 0.3670 0.064 Uiso 0.15 1 calc R U P A 1
C04 C 0.6789(2) 0.2438(17) 0.2828(3) 0.0572(18) Uani 1 1 d . . . . .
H04 H 0.6948 0.0975 0.2870 0.069 Uiso 1 1 calc R U . . .
C05 C 0.6578(2) 0.3205(15) 0.2287(3) 0.0510(16) Uani 1 1 d . . . . .
C06 C 0.6352(3) 0.5340(16) 0.2228(3) 0.0602(19) Uani 1 1 d . . . . .
H06 H 0.6215 0.5873 0.1859 0.072 Uiso 0.85 1 calc R U P B 2
C07 C 0.6322(2) 0.6707(16) 0.2699(3) 0.0586(18) Uani 1 1 d . . . . .
H07 H 0.6157 0.8153 0.2653 0.070 Uiso 1 1 calc R U . . .
C08 C 0.65981(18) 0.1571(16) 0.1805(3) 0.0530(17) Uani 1 1 d . . . . .
H08 H 0.6678 -0.0059 0.1886 0.064 Uiso 1 1 calc R U . . .
C09 C 0.65444(19) 0.0347(15) 0.0871(3) 0.0504(16) Uani 1 1 d . . . . .
H09 H 0.6581 -0.1233 0.1074 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6939(2) 0.0798(17) 0.0585(3) 0.0585(19) Uani 1 1 d . . . . .
H10A H 0.6907 0.2379 0.0391 0.070 Uiso 1 1 calc R U . . .
H10B H 0.7208 0.0837 0.0880 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6975(2) -0.1153(19) 0.0157(3) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.7035 -0.2708 0.0359 0.078 Uiso 1 1 calc R U . . .
H11B H 0.7221 -0.0790 -0.0033 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6559(2) -0.137(2) -0.0293(3) 0.065(2) Uani 1 1 d . . . . .
H12A H 0.6585 -0.2756 -0.0545 0.078 Uiso 1 1 calc R U . . .
H12B H 0.6519 0.0100 -0.0530 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6162(2) -0.173(2) -0.0013(3) 0.065(2) Uani 1 1 d . . . . .
H13A H 0.5895 -0.1766 -0.0311 0.079 Uiso 1 1 calc R U . . .
H13B H 0.6186 -0.3295 0.0190 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6128(2) 0.0273(16) 0.0405(3) 0.0521(17) Uani 1 1 d . . . . .
H14 H 0.6090 0.1847 0.0199 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5472(2) 0.1476(17) 0.0653(3) 0.0563(18) Uani 1 1 d . . . . .
H15 H 0.5504 0.2934 0.0458 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5091(2) 0.1117(16) 0.0924(3) 0.0533(17) Uani 1 1 d . . . . .
C17 C 0.5046(2) -0.0904(17) 0.1248(3) 0.0603(19) Uani 1 1 d . . . . .
H17 H 0.5264 -0.2115 0.1296 0.072 Uiso 0.3 1 calc R U P C 3
C18 C 0.4687(2) -0.1175(18) 0.1502(4) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.4660 -0.2556 0.1727 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4358(2) 0.0620(16) 0.1425(3) 0.0565(18) Uani 1 1 d . . . . .
C20 C 0.4402(2) 0.2618(16) 0.1100(3) 0.0573(18) Uani 1 1 d . . . . .
H20 H 0.4183 0.3826 0.1052 0.069 Uiso 0.7 1 calc R U P D 4
C21 C 0.4758(2) 0.2893(16) 0.0844(3) 0.0566(18) Uani 1 1 d . . . . .
H21 H 0.4781 0.4266 0.0615 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3987(2) 0.0284(16) 0.1710(3) 0.0574(18) Uani 1 1 d . . . . .
H22 H 0.3967 -0.1172 0.1912 0.069 Uiso 1 1 calc R U . . .
C23 C 0.3334(2) 0.1295(17) 0.1981(3) 0.0549(18) Uani 1 1 d . . . . .
H23 H 0.3386 -0.0326 0.2163 0.066 Uiso 1 1 calc R U . . .
C24 C 0.2907(2) 0.122(2) 0.1537(3) 0.066(2) Uani 1 1 d . . . . .
H24A H 0.2865 0.2768 0.1331 0.079 Uiso 1 1 calc R U . . .
H24B H 0.2925 -0.0068 0.1256 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2519(2) 0.0739(19) 0.1822(3) 0.065(2) Uani 1 1 d . . . . .
H25A H 0.2248 0.0803 0.1532 0.078 Uiso 1 1 calc R U . . .
H25B H 0.2545 -0.0894 0.1991 0.078 Uiso 1 1 calc R U . . .
C26 C 0.24961(19) 0.2552(17) 0.2280(3) 0.060(2) Uani 1 1 d . . . . .
H26A H 0.2251 0.2150 0.2470 0.072 Uiso 1 1 calc R U . . .
H26B H 0.2442 0.4167 0.2106 0.072 Uiso 1 1 calc R U . . .
C27 C 0.2918(2) 0.2599(19) 0.2723(3) 0.065(2) Uani 1 1 d . . . . .
H27A H 0.2896 0.3835 0.3014 0.077 Uiso 1 1 calc R U . . .
H27B H 0.2961 0.1018 0.2916 0.077 Uiso 1 1 calc R U . . .
C28 C 0.33058(19) 0.3154(17) 0.2446(3) 0.0554(18) Uani 1 1 d . . . . .
H28 H 0.3275 0.4803 0.2276 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3938(2) 0.4890(18) 0.2952(3) 0.063(2) Uani 1 1 d . . . . .
H29 H 0.3844 0.6282 0.2732 0.076 Uiso 1 1 calc R U . . .
C30 C 0.4353(2) 0.499(2) 0.3376(3) 0.071(3) Uani 1 1 d . . . . .
C31 C 0.4461(2) 0.320(2) 0.3776(3) 0.076(3) Uani 1 1 d D . . . .
H31 H 0.4264 0.1910 0.3790 0.092 Uiso 0.75 1 calc R U P E 5
C32 C 0.4853(3) 0.326(2) 0.4159(3) 0.072(2) Uani 1 1 d . . . . .
H32 H 0.4931 0.1991 0.4424 0.087 Uiso 1 1 calc R U . . .
C33 C 0.5132(2) 0.521(2) 0.4151(3) 0.071(2) Uani 1 1 d . . . . .
C34 C 0.5021(3) 0.703(2) 0.3759(4) 0.079(3) Uani 1 1 d . . . . .
H34 H 0.5213 0.8350 0.3749 0.094 Uiso 0.25 1 calc R U P F 6
C35 C 0.4621(3) 0.692(2) 0.3373(4) 0.079(3) Uani 1 1 d . . . . .
H35 H 0.4537 0.8198 0.3110 0.094 Uiso 1 1 calc R U . . .
C36 C 0.5558(2) 0.521(2) 0.4545(3) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.5647 0.3842 0.4775 0.081 Uiso 1 1 calc R U . . .
C37 C 0.6219(2) 0.700(2) 0.4993(3) 0.065(2) Uani 1 1 d . . . . .
H37 H 0.6301 0.5303 0.5104 0.079 Uiso 1 1 calc R U . . .
C38 C 0.6148(2) 0.844(2) 0.5518(3) 0.079(3) Uani 1 1 d . . . . .
H38A H 0.6043 1.0072 0.5398 0.094 Uiso 1 1 calc R U . . .
H38B H 0.5923 0.7636 0.5692 0.094 Uiso 1 1 calc R U . . .
C39 C 0.6572(3) 0.861(3) 0.5957(3) 0.093(4) Uani 1 1 d . . . . .
H39A H 0.6523 0.9574 0.6287 0.111 Uiso 1 1 calc R U . . .
H39B H 0.6665 0.6978 0.6096 0.111 Uiso 1 1 calc R U . . .
C40 C 0.6929(3) 0.978(2) 0.5694(4) 0.085(3) Uani 1 1 d . . . . .
H40A H 0.6848 1.1460 0.5587 0.102 Uiso 1 1 calc R U . . .
H40B H 0.7204 0.9804 0.5978 0.102 Uiso 1 1 calc R U . . .
C41 C 0.6995(2) 0.838(2) 0.5167(3) 0.077(3) Uani 1 1 d . . . . .
H41A H 0.7218 0.9204 0.4993 0.092 Uiso 1 1 calc R U . . .
H41B H 0.7103 0.6748 0.5281 0.092 Uiso 1 1 calc R U . . .
C42 C 0.6575(2) 0.8194(19) 0.4728(3) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.6478 0.9838 0.4588 0.075 Uiso 1 1 calc R U . . .
N1 N 0.66441(18) 0.6710(15) 0.4247(2) 0.0611(17) Uani 1 1 d . . . . .
N2 N 0.65129(17) 0.2250(13) 0.1278(2) 0.0554(15) Uani 1 1 d . . . . .
N3 N 0.57560(18) -0.0171(13) 0.0681(2) 0.0568(16) Uani 1 1 d . . . . .
N4 N 0.36914(18) 0.1853(14) 0.1699(2) 0.0582(16) Uani 1 1 d . . . . .
N5 N 0.37057(18) 0.3014(15) 0.2876(2) 0.0634(18) Uani 1 1 d . . . . .
N6 N 0.58065(18) 0.7046(17) 0.4577(2) 0.069(2) Uani 1 1 d . . . . .
O1 O 0.69614(18) 0.3015(14) 0.3814(2) 0.0623(17) Uani 0.85 1 d . . P G 7
H1 H 0.6918 0.3971 0.4070 0.075 Uiso 0.85 1 calc R U P G 7
O1' O 0.6183(13) 0.588(8) 0.1717(16) 0.071(10) Uani 0.15 1 d . U P H 8
H1' H 0.6248 0.4819 0.1496 0.085 Uiso 0.15 1 calc R U P H 8
O2 O 0.5350(2) -0.2588(17) 0.1314(4) 0.071(2) Uani 0.7 1 d . . P I 9
H2 H 0.5522 -0.2319 0.1092 0.085 Uiso 0.7 1 calc R U P I 9
O2' O 0.4081(5) 0.409(3) 0.1028(7) 0.056(4) Uani 0.3 1 d . . P J 10
H2' H 0.3928 0.3829 0.1274 0.067 Uiso 0.3 1 calc R U P J 10
O3 O 0.4212(8) 0.150(5) 0.3775(12) 0.099(10) Uani 0.25 1 d D . P K 11
H3 H 0.4034 0.1465 0.3463 0.119 Uiso 0.25 1 calc R U P K 11
O3' O 0.5277(3) 0.886(2) 0.3746(5) 0.106(4) Uani 0.75 1 d . . P L 12
H3' H 0.5476 0.8836 0.4037 0.127 Uiso 0.75 1 calc R U P L 12
O1E O 0.5735(7) 0.137(6) 0.3120(11) 0.085(7) Uani 0.25 1 d D . P M 13
H1E H 0.5558 0.1105 0.3337 0.102 Uiso 0.25 1 calc R U P M 13
C1E C 0.5507(17) 0.174(11) 0.2564(16) 0.085(7) Uani 0.25 1 d D . P M 13
H1E1 H 0.5342 0.0259 0.2432 0.102 Uiso 0.25 1 calc R U P M 13
H1E2 H 0.5718 0.2011 0.2311 0.102 Uiso 0.25 1 calc R U P M 13
C2E C 0.5202(15) 0.379(10) 0.251(3) 0.085(7) Uani 0.25 1 d D . P M 13
H2E1 H 0.5053 0.3947 0.2109 0.102 Uiso 0.25 1 calc R U P M 13
H2E2 H 0.4986 0.3520 0.2749 0.102 Uiso 0.25 1 calc R U P M 13
H2E3 H 0.5363 0.5274 0.2628 0.102 Uiso 0.25 1 calc R U P M 13
O2E O 0.5368(14) -0.003(6) 0.2793(17) 0.041(4) Uiso 0.1 1 d D U P N 14
H2E H 0.5427 -0.0419 0.2477 0.050 Uiso 0.1 1 calc R U P N 14
C3E C 0.5482(19) 0.247(7) 0.291(2) 0.041(4) Uiso 0.1 1 d D U P N 14
H3E1 H 0.5801 0.2661 0.2963 0.050 Uiso 0.1 1 calc R U P N 14
H3E2 H 0.5390 0.2969 0.3266 0.050 Uiso 0.1 1 calc R U P N 14
C4E C 0.527(2) 0.404(11) 0.243(3) 0.041(4) Uiso 0.1 1 d D U P N 14
H4E1 H 0.5347 0.5719 0.2515 0.050 Uiso 0.1 1 calc R U P N 14
H4E2 H 0.5360 0.3558 0.2076 0.050 Uiso 0.1 1 calc R U P N 14
H4E3 H 0.4950 0.3865 0.2379 0.050 Uiso 0.1 1 calc R U P N 14
O3E O 0.5297(9) 0.584(4) 0.2505(12) 0.041(4) Uiso 0.15 1 d D U P O 15
H3E H 0.5469 0.6256 0.2804 0.050 Uiso 0.15 1 calc R U P O 15
C5E C 0.5187(17) 0.342(6) 0.254(3) 0.041(4) Uiso 0.15 1 d D U P O 15
H5E1 H 0.4976 0.3026 0.2193 0.050 Uiso 0.15 1 calc R U P O 15
H5E2 H 0.5030 0.3288 0.2866 0.050 Uiso 0.15 1 calc R U P O 15
C6E C 0.552(2) 0.150(9) 0.263(2) 0.041(4) Uiso 0.15 1 d D U P O 15
H6E1 H 0.5386 -0.0072 0.2643 0.050 Uiso 0.15 1 calc R U P O 15
H6E2 H 0.5678 0.1517 0.2305 0.050 Uiso 0.15 1 calc R U P O 15
H6E3 H 0.5732 0.1781 0.2982 0.050 Uiso 0.15 1 calc R U P O 15


_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
C01 N1 1.277(10) . ?
C01 C02 1.455(10) . ?
C01 H01 0.9500 . ?
C02 C03 1.384(12) . ?
C02 C07 1.414(10) . ?
C03 O1 1.341(9) . ?
C03 C04 1.393(10) . ?
C03 H03 0.9500 . ?
C04 C05 1.399(10) . ?
C04 H04 0.9500 . ?
C05 C06 1.376(12) . ?
C05 C08 1.479(10) . ?
C06 O1' 1.27(4) . ?
C06 C07 1.376(11) . ?
C06 H06 0.9500 . ?
C07 H07 0.9500 . ?
C08 N2 1.291(9) . ?
C08 H08 0.9500 . ?
C09 N2 1.453(10) . ?
C09 C10 1.544(9) . ?
C09 C14 1.544(8) . ?
C09 H09 1.0000 . ?
C10 C11 1.509(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.529(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.536(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.513(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N3 1.468(8) . ?
C14 H14 1.0000 . ?
C15 N3 1.271(11) . ?
C15 C16 1.477(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(12) . ?
C16 C21 1.423(11) . ?
C17 O2 1.323(12) . ?
C17 C18 1.388(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.421(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(12) . ?
C19 C22 1.471(10) . ?
C20 O2' 1.282(18) . ?
C20 C21 1.382(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N4 1.269(10) . ?
C22 H22 0.9500 . ?
C23 N4 1.449(9) . ?
C23 C28 1.533(11) . ?
C23 C24 1.541(9) . ?
C23 H23 1.0000 . ?
C24 C25 1.526(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.499(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.527(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N5 1.464(8) . ?
C28 H28 1.0000 . ?
C29 N5 1.265(12) . ?
C29 C30 1.490(9) . ?
C29 H29 0.9500 . ?
C30 C35 1.367(14) . ?
C30 C31 1.374(15) . ?
C31 O3 1.23(2) . ?
C31 C32 1.386(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(15) . ?
C33 C36 1.478(10) . ?
C34 O3' 1.298(15) . ?
C34 C35 1.409(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N6 1.277(12) . ?
C36 H36 0.9500 . ?
C37 N6 1.472(8) . ?
C37 C38 1.537(12) . ?
C37 C42 1.538(11) . ?
C37 H37 1.0000 . ?
C38 C39 1.531(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.531(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.527(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.524(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N1 1.463(10) . ?
C42 H42 1.0000 . ?
O1 H1 0.8400 . ?
O1' H1' 0.8400 . ?
O2 H2 0.8400 . ?
O2' H2' 0.8400 . ?
O3 H3 0.8400 . ?
O3' H3' 0.8400 . ?
O1E C1E 1.40(3) . ?
O1E H1E 0.8400 . ?
C1E C2E 1.48(3) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
O2E C3E 1.45(3) . ?
O2E H2E 0.8400 . ?
C3E C4E 1.50(3) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
O3E C5E 1.40(3) . ?
O3E H3E 0.8400 . ?
C5E C6E 1.49(3) . ?
C5E H5E1 0.9900 . ?
C5E H5E2 0.9900 . ?
C6E H6E1 0.9800 . ?
C6E H6E2 0.9800 . ?
C6E H6E3 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
N1 C01 C02 120.6(8) . . ?
N1 C01 H01 119.7 . . ?
C02 C01 H01 119.7 . . ?
C03 C02 C07 118.2(7) . . ?
C03 C02 C01 122.2(7) . . ?
C07 C02 C01 119.5(8) . . ?
O1 C03 C02 121.4(7) . . ?
O1 C03 C04 117.4(8) . . ?
C02 C03 C04 121.1(7) . . ?
C02 C03 H03 119.4 . . ?
C04 C03 H03 119.4 . . ?
C03 C04 C05 119.3(8) . . ?
C03 C04 H04 120.3 . . ?
C05 C04 H04 120.3 . . ?
C06 C05 C04 120.1(7) . . ?
C06 C05 C08 123.2(6) . . ?
C04 C05 C08 116.6(7) . . ?
O1' C06 C07 125(2) . . ?
O1' C06 C05 114(2) . . ?
C07 C06 C05 120.4(7) . . ?
C07 C06 H06 119.8 . . ?
C05 C06 H06 119.8 . . ?
C06 C07 C02 120.7(8) . . ?
C06 C07 H07 119.6 . . ?
C02 C07 H07 119.6 . . ?
N2 C08 C05 123.2(8) . . ?
N2 C08 H08 118.4 . . ?
C05 C08 H08 118.4 . . ?
N2 C09 C10 109.9(6) . . ?
N2 C09 C14 110.2(6) . . ?
C10 C09 C14 109.0(5) . . ?
N2 C09 H09 109.3 . . ?
C10 C09 H09 109.3 . . ?
C14 C09 H09 109.3 . . ?
C11 C10 C09 110.6(7) . . ?
C11 C10 H10A 109.5 . . ?
C09 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C09 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 111.7(7) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.0(6) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 110.9(7) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N3 C14 C13 109.5(6) . . ?
N3 C14 C09 108.5(5) . . ?
C13 C14 C09 109.8(6) . . ?
N3 C14 H14 109.7 . . ?
C13 C14 H14 109.7 . . ?
C09 C14 H14 109.7 . . ?
N3 C15 C16 119.8(8) . . ?
N3 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C21 119.1(7) . . ?
C17 C16 C15 122.1(7) . . ?
C21 C16 C15 118.8(7) . . ?
O2 C17 C16 119.6(7) . . ?
O2 C17 C18 119.8(9) . . ?
C16 C17 C18 120.7(7) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.7(8) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.5(7) . . ?
C20 C19 C22 122.4(7) . . ?
C18 C19 C22 118.0(8) . . ?
O2' C20 C19 115.6(9) . . ?
O2' C20 C21 123.3(10) . . ?
C19 C20 C21 121.0(7) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 119.9(8) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
N4 C22 C19 122.9(8) . . ?
N4 C22 H22 118.6 . . ?
C19 C22 H22 118.6 . . ?
N4 C23 C28 110.5(6) . . ?
N4 C23 C24 109.6(6) . . ?
C28 C23 C24 110.8(6) . . ?
N4 C23 H23 108.7 . . ?
C28 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C25 C24 C23 111.1(6) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.3(7) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.1(6) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 111.2(6) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N5 C28 C27 109.5(5) . . ?
N5 C28 C23 108.2(6) . . ?
C27 C28 C23 109.8(7) . . ?
N5 C28 H28 109.8 . . ?
C27 C28 H28 109.8 . . ?
C23 C28 H28 109.8 . . ?
N5 C29 C30 122.1(9) . . ?
N5 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C35 C30 C31 120.3(7) . . ?
C35 C30 C29 118.9(9) . . ?
C31 C30 C29 120.8(9) . . ?
O3 C31 C30 119.0(12) . . ?
O3 C31 C32 120.4(14) . . ?
C30 C31 C32 120.6(9) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 119.5(9) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 C36 120.7(9) . . ?
C32 C33 C36 119.1(9) . . ?
O3' C34 C33 121.0(8) . . ?
O3' C34 C35 119.7(11) . . ?
C33 C34 C35 119.3(9) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 120.1(10) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
N6 C36 C33 120.5(9) . . ?
N6 C36 H36 119.8 . . ?
C33 C36 H36 119.8 . . ?
N6 C37 C38 107.1(6) . . ?
N6 C37 C42 109.1(6) . . ?
C38 C37 C42 110.0(8) . . ?
N6 C37 H37 110.2 . . ?
C38 C37 H37 110.2 . . ?
C42 C37 H37 110.2 . . ?
C39 C38 C37 110.4(7) . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 110.7(8) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C39 110.5(9) . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 111.4(7) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N1 C42 C41 109.8(6) . . ?
N1 C42 C37 108.0(7) . . ?
C41 C42 C37 110.4(7) . . ?
N1 C42 H42 109.5 . . ?
C41 C42 H42 109.5 . . ?
C37 C42 H42 109.5 . . ?
C01 N1 C42 118.4(8) . . ?
C08 N2 C09 114.3(7) . . ?
C15 N3 C14 117.8(7) . . ?
C22 N4 C23 118.0(7) . . ?
C29 N5 C28 116.7(7) . . ?
C36 N6 C37 118.3(8) . . ?
C03 O1 H1 109.5 . . ?
C06 O1' H1' 109.5 . . ?
C17 O2 H2 109.5 . . ?
C20 O2' H2' 109.5 . . ?
C31 O3 H3 109.5 . . ?
C34 O3' H3' 109.5 . . ?
C1E O1E H1E 109.5 . . ?
O1E C1E C2E 114(4) . . ?
O1E C1E H1E1 108.8 . . ?
C2E C1E H1E1 108.8 . . ?
O1E C1E H1E2 108.8 . . ?
C2E C1E H1E2 108.8 . . ?
H1E1 C1E H1E2 107.7 . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
C3E O2E H2E 109.5 . . ?
O2E C3E C4E 111(4) . . ?
O2E C3E H3E1 109.5 . . ?
C4E C3E H3E1 109.5 . . ?
O2E C3E H3E2 109.5 . . ?
C4E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 108.1 . . ?
C3E C4E H4E1 109.5 . . ?
C3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
C3E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
C5E O3E H3E 109.5 . . ?
O3E C5E C6E 121(4) . . ?
O3E C5E H5E1 107.0 . . ?
C6E C5E H5E1 107.0 . . ?
O3E C5E H5E2 107.0 . . ?
C6E C5E H5E2 107.0 . . ?
H5E1 C5E H5E2 106.7 . . ?
C5E C6E H6E1 109.5 . . ?
C5E C6E H6E2 109.5 . . ?
H6E1 C6E H6E2 109.5 . . ?
C5E C6E H6E3 109.5 . . ?
H6E1 C6E H6E3 109.5 . . ?
H6E2 C6E H6E3 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
N1 C01 C02 C03 -1.9(11) . . . . ?
N1 C01 C02 C07 174.6(7) . . . . ?
C07 C02 C03 O1 -178.1(7) . . . . ?
C01 C02 C03 O1 -1.7(10) . . . . ?
C07 C02 C03 C04 0.5(10) . . . . ?
C01 C02 C03 C04 176.9(7) . . . . ?
O1 C03 C04 C05 178.5(7) . . . . ?
C02 C03 C04 C05 -0.2(10) . . . . ?
C03 C04 C05 C06 0.8(10) . . . . ?
C03 C04 C05 C08 -176.8(6) . . . . ?
C04 C05 C06 O1' 178(2) . . . . ?
C08 C05 C06 O1' -4(2) . . . . ?
C04 C05 C06 C07 -1.6(11) . . . . ?
C08 C05 C06 C07 175.8(7) . . . . ?
O1' C06 C07 C02 -178(2) . . . . ?
C05 C06 C07 C02 1.9(12) . . . . ?
C03 C02 C07 C06 -1.3(11) . . . . ?
C01 C02 C07 C06 -177.9(7) . . . . ?
C06 C05 C08 N2 19.6(10) . . . . ?
C04 C05 C08 N2 -162.9(6) . . . . ?
N2 C09 C10 C11 -179.6(6) . . . . ?
C14 C09 C10 C11 -58.8(9) . . . . ?
C09 C10 C11 C12 56.4(9) . . . . ?
C10 C11 C12 C13 -54.3(11) . . . . ?
C11 C12 C13 C14 55.6(11) . . . . ?
C12 C13 C14 N3 -177.8(6) . . . . ?
C12 C13 C14 C09 -58.8(9) . . . . ?
N2 C09 C14 N3 -59.7(8) . . . . ?
C10 C09 C14 N3 179.7(7) . . . . ?
N2 C09 C14 C13 -179.3(6) . . . . ?
C10 C09 C14 C13 60.0(9) . . . . ?
N3 C15 C16 C17 4.7(10) . . . . ?
N3 C15 C16 C21 -174.5(6) . . . . ?
C21 C16 C17 O2 178.6(8) . . . . ?
C15 C16 C17 O2 -0.7(11) . . . . ?
C21 C16 C17 C18 -1.5(11) . . . . ?
C15 C16 C17 C18 179.3(7) . . . . ?
O2 C17 C18 C19 -179.3(8) . . . . ?
C16 C17 C18 C19 0.8(12) . . . . ?
C17 C18 C19 C20 -0.4(11) . . . . ?
C17 C18 C19 C22 -179.0(7) . . . . ?
C18 C19 C20 O2' 176.6(11) . . . . ?
C22 C19 C20 O2' -4.8(14) . . . . ?
C18 C19 C20 C21 0.6(11) . . . . ?
C22 C19 C20 C21 179.2(7) . . . . ?
O2' C20 C21 C16 -177.0(12) . . . . ?
C19 C20 C21 C16 -1.3(10) . . . . ?
C17 C16 C21 C20 1.7(10) . . . . ?
C15 C16 C21 C20 -179.0(6) . . . . ?
C20 C19 C22 N4 -3.3(11) . . . . ?
C18 C19 C22 N4 175.3(7) . . . . ?
N4 C23 C24 C25 -177.5(8) . . . . ?
C28 C23 C24 C25 -55.4(11) . . . . ?
C23 C24 C25 C26 55.4(11) . . . . ?
C24 C25 C26 C27 -56.3(10) . . . . ?
C25 C26 C27 C28 57.8(11) . . . . ?
C26 C27 C28 N5 -176.0(8) . . . . ?
C26 C27 C28 C23 -57.3(10) . . . . ?
N4 C23 C28 N5 -62.8(8) . . . . ?
C24 C23 C28 N5 175.6(7) . . . . ?
N4 C23 C28 C27 177.8(6) . . . . ?
C24 C23 C28 C27 56.2(8) . . . . ?
N5 C29 C30 C35 169.6(9) . . . . ?
N5 C29 C30 C31 -12.2(13) . . . . ?
C35 C30 C31 O3 179(2) . . . . ?
C29 C30 C31 O3 1(2) . . . . ?
C35 C30 C31 C32 -3.7(15) . . . . ?
C29 C30 C31 C32 178.1(9) . . . . ?
O3 C31 C32 C33 180(2) . . . . ?
C30 C31 C32 C33 2.5(15) . . . . ?
C31 C32 C33 C34 -1.1(14) . . . . ?
C31 C32 C33 C36 -177.5(8) . . . . ?
C32 C33 C34 O3' 179.9(11) . . . . ?
C36 C33 C34 O3' -3.7(16) . . . . ?
C32 C33 C34 C35 0.9(14) . . . . ?
C36 C33 C34 C35 177.2(9) . . . . ?
C31 C30 C35 C34 3.5(15) . . . . ?
C29 C30 C35 C34 -178.3(9) . . . . ?
O3' C34 C35 C30 178.9(11) . . . . ?
C33 C34 C35 C30 -2.1(15) . . . . ?
C34 C33 C36 N6 8.8(12) . . . . ?
C32 C33 C36 N6 -174.7(8) . . . . ?
N6 C37 C38 C39 -176.4(10) . . . . ?
C42 C37 C38 C39 -57.9(12) . . . . ?
C37 C38 C39 C40 57.7(14) . . . . ?
C38 C39 C40 C41 -56.6(13) . . . . ?
C39 C40 C41 C42 56.6(13) . . . . ?
C40 C41 C42 N1 -176.1(9) . . . . ?
C40 C41 C42 C37 -57.2(12) . . . . ?
N6 C37 C42 N1 -65.2(9) . . . . ?
C38 C37 C42 N1 177.5(7) . . . . ?
N6 C37 C42 C41 174.7(8) . . . . ?
C38 C37 C42 C41 57.5(10) . . . . ?
C02 C01 N1 C42 -178.4(6) . . . . ?
C41 C42 N1 C01 -136.3(8) . . . . ?
C37 C42 N1 C01 103.3(8) . . . . ?
C05 C08 N2 C09 -178.9(5) . . . . ?
C10 C09 N2 C08 -110.8(7) . . . . ?
C14 C09 N2 C08 129.1(6) . . . . ?
C16 C15 N3 C14 -180.0(6) . . . . ?
C13 C14 N3 C15 -124.8(7) . . . . ?
C09 C14 N3 C15 115.4(7) . . . . ?
C19 C22 N4 C23 178.2(6) . . . . ?
C28 C23 N4 C22 121.1(7) . . . . ?
C24 C23 N4 C22 -116.6(8) . . . . ?
C30 C29 N5 C28 -179.9(7) . . . . ?
C27 C28 N5 C29 -121.6(8) . . . . ?
C23 C28 N5 C29 118.8(8) . . . . ?
C33 C36 N6 C37 177.5(7) . . . . ?
C38 C37 N6 C36 -99.8(10) . . . . ?
C42 C37 N6 C36 141.2(8) . . . . ?

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
O1 H1 N1 0.84 1.84 2.583(10) 147.1 .
O1' H1' N2 0.84 1.78 2.58(5) 158.0 .
O2 H2 N3 0.84 1.79 2.541(10) 147.8 .
O2' H2' N4 0.84 1.75 2.523(17) 151.1 .
O3 H3 N5 0.84 1.79 2.55(2) 149.9 .
O3' H3' N6 0.84 1.79 2.541(12) 147.0 .

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1821358'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C66 H56 N6 O6), 2(C H Cl3)'
_chemical_formula_sum            'C68 H56 Cl6 N6 O6'
_chemical_formula_weight         1265.88

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.00320(10)
_cell_length_b                   30.9388(3)
_cell_length_c                   33.6555(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6250.90(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    37065
_cell_measurement_theta_min      2.8330
_cell_measurement_theta_max      76.3580

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.972
_shelx_estimated_absorpt_T_min   0.230
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            56821
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         4.484
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_full        66.600
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11033
_reflns_number_gt                10710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+3.9272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4426 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(4)
_chemical_absolute_configuration R
_refine_ls_number_reflns         11033
_refine_ls_number_parameters     812
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C01 C 0.6284(6) 0.58992(10) 0.39571(10) 0.0233(7) Uani 1 1 d . . . . .
H01 H 0.7794 0.5967 0.3900 0.028 Uiso 1 1 calc R U . . .
C02 C 0.5588(6) 0.54478(10) 0.39728(10) 0.0236(7) Uani 1 1 d . . . . .
C03 C 0.3394(6) 0.53417(11) 0.40846(10) 0.0258(7) Uani 1 1 d . . . . .
C04 C 0.2813(6) 0.49091(11) 0.41179(11) 0.0307(8) Uani 1 1 d . . . . .
H04 H 0.1343 0.4834 0.4197 0.037 Uiso 1 1 calc R U . . .
C05 C 0.4346(6) 0.45837(10) 0.40379(10) 0.0237(7) Uani 1 1 d . . . . .
C06 C 0.6541(6) 0.46881(11) 0.39311(12) 0.0295(8) Uani 1 1 d . . . . .
C07 C 0.7117(6) 0.51221(11) 0.38957(12) 0.0333(8) Uani 1 1 d . . . . .
H07 H 0.8587 0.5197 0.3817 0.040 Uiso 1 1 calc R U . . .
C08 C 0.3619(6) 0.41343(10) 0.40564(9) 0.0246(7) Uani 1 1 d . . . . .
H08 H 0.2080 0.4074 0.4092 0.030 Uiso 1 1 calc R U . . .
C09 C 0.4135(5) 0.33777(10) 0.40628(9) 0.0199(6) Uani 1 1 d . . . . .
H09 H 0.2495 0.3377 0.4010 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5317(6) 0.31044(10) 0.37407(9) 0.0204(6) Uani 1 1 d . . . . .
H10 H 0.6964 0.3125 0.3781 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6202(6) 0.35111(11) 0.31646(10) 0.0266(7) Uani 1 1 d . . . . .
H11 H 0.7659 0.3539 0.3272 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5686(6) 0.37174(11) 0.27838(10) 0.0261(7) Uani 1 1 d . . . . .
C13 C 0.3557(6) 0.36786(11) 0.26139(10) 0.0271(7) Uani 1 1 d . . . . .
C14 C 0.3106(7) 0.38858(12) 0.22587(10) 0.0317(8) Uani 1 1 d . . . . .
H14 H 0.1674 0.3857 0.2141 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4720(6) 0.41372(11) 0.20699(10) 0.0254(7) Uani 1 1 d . . . . .
C16 C 0.6841(7) 0.41703(15) 0.22378(12) 0.0406(10) Uani 1 1 d . . . . .
C17 C 0.7290(7) 0.39647(15) 0.25953(13) 0.0438(10) Uani 1 1 d . . . . .
H17 H 0.8722 0.3994 0.2712 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4137(6) 0.43707(11) 0.17041(10) 0.0253(7) Uani 1 1 d . . . . .
H18 H 0.2656 0.4353 0.1606 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4918(6) 0.48034(10) 0.11429(9) 0.0231(7) Uani 1 1 d . . . . .
H19 H 0.3262 0.4837 0.1133 0.028 Uiso 1 1 calc R U . . .
C20 C 0.6047(6) 0.52568(10) 0.11284(9) 0.0222(7) Uani 1 1 d . . . . .
H20 H 0.7694 0.5221 0.1158 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6563(6) 0.56322(11) 0.17264(9) 0.0241(7) Uani 1 1 d . . . . .
H21 H 0.8060 0.5534 0.1713 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5897(6) 0.59073(11) 0.20581(10) 0.0256(7) Uani 1 1 d . . . . .
C23 C 0.3746(6) 0.60850(12) 0.20857(10) 0.0279(7) Uani 1 1 d . . . . .
C24 C 0.3177(6) 0.63301(11) 0.24129(10) 0.0283(7) Uani 1 1 d . . . . .
H24 H 0.1722 0.6449 0.2431 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4705(6) 0.64053(10) 0.27176(9) 0.0221(7) Uani 1 1 d . . . . .
C26 C 0.6878(6) 0.62380(11) 0.26863(10) 0.0261(7) Uani 1 1 d . . . . .
C27 C 0.7445(6) 0.59918(12) 0.23583(10) 0.0289(7) Uani 1 1 d . . . . .
H27 H 0.8910 0.5878 0.2337 0.035 Uiso 1 1 calc R U . . .
C28 C 0.3977(6) 0.66325(11) 0.30771(10) 0.0231(7) Uani 1 1 d . . . . .
H28 H 0.2448 0.6703 0.3109 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4562(6) 0.69215(10) 0.37202(9) 0.0192(6) Uani 1 1 d . . . . .
H29 H 0.2909 0.6886 0.3736 0.023 Uiso 1 1 calc R U . . .
C30 C 0.5684(5) 0.66513(9) 0.40528(9) 0.0187(6) Uani 1 1 d . . . . .
H30 H 0.7334 0.6657 0.4012 0.022 Uiso 1 1 calc R U . . .
C31 C 0.4550(6) 0.32222(10) 0.44839(9) 0.0203(6) Uani 1 1 d . . . . .
C32 C 0.2876(6) 0.30102(11) 0.46913(10) 0.0252(7) Uani 1 1 d . . . . .
H32 H 0.1516 0.2942 0.4561 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3175(7) 0.28965(12) 0.50892(11) 0.0307(8) Uani 1 1 d . . . . .
H33 H 0.2023 0.2752 0.5230 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5170(7) 0.29967(11) 0.52789(10) 0.0289(8) Uani 1 1 d . . . . .
H34 H 0.5374 0.2925 0.5551 0.035 Uiso 1 1 calc R U . . .
C35 C 0.6844(7) 0.32000(12) 0.50715(11) 0.0310(8) Uani 1 1 d . . . . .
H35 H 0.8211 0.3264 0.5201 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6557(6) 0.33120(11) 0.46752(10) 0.0266(7) Uani 1 1 d . . . . .
H36 H 0.7730 0.3450 0.4534 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4643(6) 0.26304(10) 0.37484(9) 0.0230(7) Uani 1 1 d . . . . .
C42 C 0.2607(7) 0.24928(11) 0.35964(10) 0.0298(8) Uani 1 1 d . . . . .
H42 H 0.1596 0.2697 0.3488 0.036 Uiso 1 1 calc R U . . .
C43 C 0.2051(8) 0.20567(12) 0.36031(11) 0.0362(9) Uani 1 1 d . . . . .
H43 H 0.0671 0.1964 0.3495 0.043 Uiso 1 1 calc R U . . .
C44 C 0.3493(9) 0.17584(12) 0.37667(12) 0.0398(10) Uani 1 1 d . . . . .
H44 H 0.3106 0.1461 0.3771 0.048 Uiso 1 1 calc R U . . .
C45 C 0.5490(8) 0.18930(12) 0.39238(12) 0.0405(10) Uani 1 1 d . . . . .
H45 H 0.6477 0.1689 0.4040 0.049 Uiso 1 1 calc R U . . .
C46 C 0.6063(7) 0.23285(11) 0.39119(10) 0.0295(8) Uani 1 1 d . . . . .
H46 H 0.7452 0.2419 0.4018 0.035 Uiso 1 1 calc R U . . .
C51 C 0.5699(7) 0.45296(11) 0.07929(10) 0.0308(8) Uani 1 1 d . . . . .
C52 C 0.4411(10) 0.45092(13) 0.04522(11) 0.0470(12) Uani 1 1 d . . . . .
H52 H 0.2991 0.4644 0.0444 0.056 Uiso 1 1 calc R U . . .
C53 C 0.5233(13) 0.42859(17) 0.01178(15) 0.0665(16) Uani 1 1 d . U . . .
H53 H 0.4368 0.4270 -0.0118 0.080 Uiso 1 1 calc R U . . .
C54 C 0.7294(13) 0.40913(16) 0.01345(17) 0.0696(17) Uani 1 1 d . U . . .
H54 H 0.7849 0.3944 -0.0092 0.084 Uiso 1 1 calc R U . . .
C55 C 0.8539(11) 0.41067(15) 0.04687(17) 0.0621(15) Uani 1 1 d . U . . .
H55 H 0.9944 0.3966 0.0478 0.075 Uiso 1 1 calc R U . . .
C56 C 0.7759(9) 0.43294(12) 0.08000(13) 0.0433(10) Uani 1 1 d . . . . .
H56 H 0.8649 0.4344 0.1033 0.052 Uiso 1 1 calc R U . . .
C61 C 0.5565(6) 0.54797(10) 0.07334(10) 0.0252(7) Uani 1 1 d . . . . .
C62 C 0.3536(7) 0.56866(12) 0.06671(11) 0.0334(8) Uani 1 1 d . . . . .
H62 H 0.2452 0.5700 0.0872 0.040 Uiso 1 1 calc R U . . .
C63 C 0.3104(8) 0.58743(14) 0.02989(13) 0.0441(10) Uani 1 1 d . . . . .
H63 H 0.1735 0.6021 0.0255 0.053 Uiso 1 1 calc R U . . .
C64 C 0.4656(9) 0.58476(15) -0.00011(12) 0.0483(12) Uani 1 1 d . . . . .
H64 H 0.4342 0.5973 -0.0252 0.058 Uiso 1 1 calc R U . . .
C65 C 0.6636(9) 0.56435(15) 0.00583(12) 0.0458(11) Uani 1 1 d . . . . .
H65 H 0.7690 0.5626 -0.0152 0.055 Uiso 1 1 calc R U . . .
C66 C 0.7124(7) 0.54595(12) 0.04296(10) 0.0331(8) Uani 1 1 d . . . . .
H66 H 0.8517 0.5322 0.0473 0.040 Uiso 1 1 calc R U . . .
C71 C 0.5150(6) 0.73992(10) 0.37526(9) 0.0212(7) Uani 1 1 d . . . . .
C72 C 0.3648(6) 0.76821(11) 0.39252(10) 0.0262(7) Uani 1 1 d . . . . .
H72 H 0.2267 0.7575 0.4022 0.031 Uiso 1 1 calc R U . . .
C73 C 0.4131(8) 0.81222(11) 0.39590(11) 0.0343(9) Uani 1 1 d . . . . .
H73 H 0.3088 0.8313 0.4078 0.041 Uiso 1 1 calc R U . . .
C74 C 0.6129(8) 0.82768(11) 0.38178(11) 0.0342(9) Uani 1 1 d . . . . .
H74 H 0.6464 0.8576 0.3838 0.041 Uiso 1 1 calc R U . . .
C75 C 0.7658(7) 0.79966(11) 0.36458(10) 0.0326(8) Uani 1 1 d . . . . .
H75 H 0.9037 0.8105 0.3550 0.039 Uiso 1 1 calc R U . . .
C76 C 0.7178(6) 0.75586(11) 0.36138(10) 0.0261(7) Uani 1 1 d . . . . .
H76 H 0.8232 0.7368 0.3497 0.031 Uiso 1 1 calc R U . . .
C81 C 0.5173(6) 0.68006(10) 0.44732(9) 0.0200(6) Uani 1 1 d . . . . .
C82 C 0.3138(6) 0.67030(10) 0.46522(10) 0.0239(7) Uani 1 1 d . . . . .
H82 H 0.1998 0.6566 0.4502 0.029 Uiso 1 1 calc R U . . .
C83 C 0.2771(7) 0.68055(11) 0.50495(10) 0.0283(7) Uani 1 1 d . . . . .
H83 H 0.1386 0.6737 0.5171 0.034 Uiso 1 1 calc R U . . .
C84 C 0.4428(7) 0.70087(11) 0.52690(10) 0.0275(7) Uani 1 1 d . . . . .
H84 H 0.4192 0.7074 0.5542 0.033 Uiso 1 1 calc R U . . .
C85 C 0.6422(7) 0.71162(11) 0.50888(10) 0.0284(7) Uani 1 1 d . . . . .
H85 H 0.7541 0.7263 0.5236 0.034 Uiso 1 1 calc R U . . .
C86 C 0.6794(6) 0.70111(10) 0.46937(10) 0.0243(7) Uani 1 1 d . . . . .
H86 H 0.8174 0.7084 0.4573 0.029 Uiso 1 1 calc R U . . .
N1 N 0.4910(5) 0.62040(8) 0.40186(8) 0.0217(6) Uani 1 1 d . . . . .
N2 N 0.4976(5) 0.38209(8) 0.40267(8) 0.0223(6) Uani 1 1 d . . . . .
N3 N 0.4747(5) 0.32956(9) 0.33551(8) 0.0228(6) Uani 1 1 d . . . . .
N4 N 0.5560(5) 0.45955(9) 0.15157(8) 0.0266(6) Uani 1 1 d . . . . .
N5 N 0.5213(5) 0.55193(9) 0.14546(8) 0.0241(6) Uani 1 1 d . . . . .
N6 N 0.5369(5) 0.67368(8) 0.33481(8) 0.0209(6) Uani 1 1 d . . . . .
O1 O 0.1835(5) 0.56477(8) 0.41609(9) 0.0387(7) Uani 1 1 d . . . . .
H1 H 0.2375 0.5894 0.4117 0.058 Uiso 1 1 calc R U . . .
O2 O 0.8095(5) 0.43790(8) 0.38614(11) 0.0481(8) Uani 1 1 d . . . . .
H2 H 0.7517 0.4134 0.3890 0.072 Uiso 1 1 calc R U . . .
O3 O 0.1933(5) 0.34485(10) 0.27967(8) 0.0450(8) Uani 1 1 d . . . . .
H3 H 0.2426 0.3347 0.3011 0.067 Uiso 1 1 calc R U . . .
O4 O 0.8461(6) 0.44164(14) 0.20690(11) 0.0695(10) Uani 1 1 d . U . . .
H4 H 0.7990 0.4520 0.1854 0.104 Uiso 1 1 calc R U . . .
O5 O 0.2184(5) 0.60137(10) 0.17978(8) 0.0398(7) Uani 1 1 d . . . . .
H5 H 0.2698 0.5842 0.1628 0.060 Uiso 1 1 calc R U . . .
O6 O 0.8429(4) 0.63071(9) 0.29739(8) 0.0385(7) Uani 1 1 d . . . . .
H6 H 0.7881 0.6463 0.3153 0.058 Uiso 1 1 calc R U . . .
C010 C -0.0899(7) 0.26667(15) 0.25077(11) 0.0390(9) Uani 1 1 d . . . . .
H010 H -0.0351 0.2957 0.2594 0.047 Uiso 1 1 calc R U . . .
Cl11 Cl -0.2434(2) 0.27292(4) 0.20672(3) 0.0548(3) Uani 1 1 d . . . . .
Cl12 Cl -0.2589(2) 0.24528(3) 0.28861(3) 0.0477(3) Uani 1 1 d . . . . .
Cl13 Cl 0.1407(2) 0.23290(6) 0.24310(4) 0.0707(4) Uani 1 1 d . . . . .
C020 C 1.217(2) 0.5009(4) 0.2843(3) 0.093(5) Uani 0.5 1 d D . P A 1
H020 H 1.1404 0.4966 0.2582 0.112 Uiso 0.5 1 calc R U P A 1
Cl21 Cl 1.1216(5) 0.55051(12) 0.30618(16) 0.0668(14) Uani 0.5 1 d D . P A 1
Cl22 Cl 1.1491(16) 0.4586(2) 0.3158(2) 0.0984(16) Uani 0.5 1 d D . P A 1
Cl23 Cl 1.5037(11) 0.5061(2) 0.2763(3) 0.125(3) Uani 0.5 1 d D U P A 1
C030 C 1.312(3) 0.5275(8) 0.2795(5) 0.0730(10) Uiso 0.15 1 d D U P B 2
H030 H 1.4044 0.5543 0.2778 0.088 Uiso 0.15 1 calc R U P B 2
Cl31 Cl 1.064(2) 0.5397(5) 0.3052(4) 0.0730(10) Uiso 0.15 1 d D U P B 2
Cl32 Cl 1.474(2) 0.4862(4) 0.3006(3) 0.0730(10) Uiso 0.15 1 d D U P B 2
Cl33 Cl 1.227(2) 0.5130(4) 0.2315(3) 0.0730(10) Uiso 0.15 1 d D U P B 2
C040 C 1.237(4) 0.4983(12) 0.2892(7) 0.0730(10) Uiso 0.15 1 d D U P C 3
H040 H 1.1514 0.5223 0.3019 0.088 Uiso 0.15 1 calc R U P C 3
Cl41 Cl 1.146(2) 0.5035(4) 0.2403(3) 0.0730(10) Uiso 0.15 1 d D U P C 3
Cl43 Cl 1.507(2) 0.5162(4) 0.2977(4) 0.0730(10) Uiso 0.15 1 d D U P C 3
Cl42 Cl 1.153(4) 0.4555(8) 0.3184(8) 0.0730(10) Uiso 0.15 1 d D U P C 3
C050 C 1.259(3) 0.5011(6) 0.3036(6) 0.0730(10) Uiso 0.2 1 d D U P D 4
H050 H 1.2370 0.4826 0.3276 0.088 Uiso 0.2 1 calc R U P D 4
Cl53 Cl 1.0989(14) 0.4811(3) 0.2629(2) 0.0730(10) Uiso 0.2 1 d D U P D 4
Cl52 Cl 1.534(2) 0.4980(5) 0.2872(4) 0.0730(10) Uiso 0.2 1 d D U P D 4
Cl51 Cl 1.179(2) 0.5543(5) 0.3134(4) 0.0730(10) Uiso 0.2 1 d D U P D 4


_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
C01 N1 1.270(4) . ?
C01 C02 1.459(4) . ?
C01 H01 0.9500 . ?
C02 C07 1.387(5) . ?
C02 C03 1.409(5) . ?
C03 O1 1.356(4) . ?
C03 C04 1.387(5) . ?
C04 C05 1.391(5) . ?
C04 H04 0.9500 . ?
C05 C06 1.403(5) . ?
C05 C08 1.458(5) . ?
C06 O2 1.356(4) . ?
C06 C07 1.392(5) . ?
C07 H07 0.9500 . ?
C08 N2 1.271(5) . ?
C08 H08 0.9500 . ?
C09 N2 1.466(4) . ?
C09 C31 1.517(4) . ?
C09 C10 1.547(4) . ?
C09 H09 1.0000 . ?
C10 N3 1.467(4) . ?
C10 C41 1.522(4) . ?
C10 H10 1.0000 . ?
C11 N3 1.272(5) . ?
C11 C12 1.465(5) . ?
C11 H11 0.9500 . ?
C12 C17 1.384(5) . ?
C12 C13 1.405(5) . ?
C13 O3 1.355(4) . ?
C13 C14 1.384(5) . ?
C14 C15 1.395(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(6) . ?
C15 C18 1.470(5) . ?
C16 O4 1.359(5) . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C18 N4 1.271(5) . ?
C18 H18 0.9500 . ?
C19 N4 1.462(4) . ?
C19 C51 1.525(5) . ?
C19 C20 1.559(4) . ?
C19 H19 1.0000 . ?
C20 N5 1.454(4) . ?
C20 C61 1.525(4) . ?
C20 H20 1.0000 . ?
C21 N5 1.271(5) . ?
C21 C22 1.460(5) . ?
C21 H21 0.9500 . ?
C22 C27 1.397(5) . ?
C22 C23 1.406(5) . ?
C23 O5 1.367(4) . ?
C23 C24 1.380(5) . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(5) . ?
C25 C28 1.466(4) . ?
C26 O6 1.360(4) . ?
C26 C27 1.383(5) . ?
C27 H27 0.9500 . ?
C28 N6 1.278(4) . ?
C28 H28 0.9500 . ?
C29 N6 1.459(4) . ?
C29 C71 1.524(4) . ?
C29 C30 1.551(4) . ?
C29 H29 1.0000 . ?
C30 N1 1.464(4) . ?
C30 C81 1.520(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.388(5) . ?
C31 C36 1.394(5) . ?
C32 C33 1.396(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.379(5) . ?
C41 C42 1.391(5) . ?
C42 C43 1.390(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.384(6) . ?
C51 C52 1.384(6) . ?
C52 C53 1.409(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.352(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.388(5) . ?
C61 C62 1.394(6) . ?
C62 C63 1.393(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.361(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.404(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.384(5) . ?
C71 C76 1.394(5) . ?
C72 C73 1.397(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.389(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.386(5) . ?
C81 C82 1.395(5) . ?
C82 C83 1.392(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.382(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.387(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
O3 H3 0.8400 . ?
O4 H4 0.8400 . ?
O5 H5 0.8400 . ?
O6 H6 0.8400 . ?
C010 Cl13 1.754(5) . ?
C010 Cl11 1.757(4) . ?
C010 Cl12 1.757(4) . ?
C010 H010 1.0000 . ?
C020 Cl22 1.732(10) . ?
C020 Cl23 1.751(11) . ?
C020 Cl21 1.795(12) . ?
C020 H020 1.0000 . ?
C030 Cl33 1.752(13) . ?
C030 Cl32 1.757(13) . ?
C030 Cl31 1.760(13) . ?
C030 H030 1.0000 . ?
C040 Cl42 1.727(13) . ?
C040 Cl43 1.734(13) . ?
C040 Cl41 1.740(13) . ?
C040 H040 1.0000 . ?
C050 Cl52 1.742(13) . ?
C050 Cl51 1.747(13) . ?
C050 Cl53 1.783(13) . ?
C050 H050 1.0000 . ?

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
N1 C01 C02 121.3(3) . . ?
N1 C01 H01 119.4 . . ?
C02 C01 H01 119.4 . . ?
C07 C02 C03 119.9(3) . . ?
C07 C02 C01 120.0(3) . . ?
C03 C02 C01 120.0(3) . . ?
O1 C03 C04 119.0(3) . . ?
O1 C03 C02 122.2(3) . . ?
C04 C03 C02 118.8(3) . . ?
C03 C04 C05 121.1(3) . . ?
C03 C04 H04 119.5 . . ?
C05 C04 H04 119.5 . . ?
C04 C05 C06 120.3(3) . . ?
C04 C05 C08 118.9(3) . . ?
C06 C05 C08 120.8(3) . . ?
O2 C06 C07 119.6(3) . . ?
O2 C06 C05 121.9(3) . . ?
C07 C06 C05 118.5(3) . . ?
C02 C07 C06 121.4(3) . . ?
C02 C07 H07 119.3 . . ?
C06 C07 H07 119.3 . . ?
N2 C08 C05 122.2(3) . . ?
N2 C08 H08 118.9 . . ?
C05 C08 H08 118.9 . . ?
N2 C09 C31 108.5(3) . . ?
N2 C09 C10 107.1(3) . . ?
C31 C09 C10 113.9(3) . . ?
N2 C09 H09 109.0 . . ?
C31 C09 H09 109.0 . . ?
C10 C09 H09 109.0 . . ?
N3 C10 C41 110.0(3) . . ?
N3 C10 C09 107.0(2) . . ?
C41 C10 C09 113.1(3) . . ?
N3 C10 H10 108.9 . . ?
C41 C10 H10 108.9 . . ?
C09 C10 H10 108.9 . . ?
N3 C11 C12 121.6(3) . . ?
N3 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C17 C12 C13 119.6(3) . . ?
C17 C12 C11 119.7(3) . . ?
C13 C12 C11 120.7(3) . . ?
O3 C13 C14 119.7(3) . . ?
O3 C13 C12 121.0(3) . . ?
C14 C13 C12 119.4(3) . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 C18 119.3(3) . . ?
C16 C15 C18 121.3(3) . . ?
O4 C16 C17 118.7(4) . . ?
O4 C16 C15 121.6(3) . . ?
C17 C16 C15 119.6(4) . . ?
C12 C17 C16 121.1(4) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
N4 C18 C15 121.8(3) . . ?
N4 C18 H18 119.1 . . ?
C15 C18 H18 119.1 . . ?
N4 C19 C51 109.7(3) . . ?
N4 C19 C20 107.9(3) . . ?
C51 C19 C20 110.0(3) . . ?
N4 C19 H19 109.7 . . ?
C51 C19 H19 109.7 . . ?
C20 C19 H19 109.7 . . ?
N5 C20 C61 109.9(3) . . ?
N5 C20 C19 109.2(3) . . ?
C61 C20 C19 110.6(3) . . ?
N5 C20 H20 109.0 . . ?
C61 C20 H20 109.0 . . ?
C19 C20 H20 109.0 . . ?
N5 C21 C22 122.4(3) . . ?
N5 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C27 C22 C23 119.3(3) . . ?
C27 C22 C21 118.7(3) . . ?
C23 C22 C21 122.0(3) . . ?
O5 C23 C24 119.0(3) . . ?
O5 C23 C22 121.4(3) . . ?
C24 C23 C22 119.7(3) . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 C28 119.4(3) . . ?
C26 C25 C28 121.0(3) . . ?
O6 C26 C27 119.1(3) . . ?
O6 C26 C25 121.6(3) . . ?
C27 C26 C25 119.3(3) . . ?
C26 C27 C22 121.1(3) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
N6 C28 C25 121.0(3) . . ?
N6 C28 H28 119.5 . . ?
C25 C28 H28 119.5 . . ?
N6 C29 C71 111.4(3) . . ?
N6 C29 C30 105.3(2) . . ?
C71 C29 C30 111.7(3) . . ?
N6 C29 H29 109.4 . . ?
C71 C29 H29 109.4 . . ?
C30 C29 H29 109.4 . . ?
N1 C30 C81 107.2(2) . . ?
N1 C30 C29 108.4(2) . . ?
C81 C30 C29 114.9(3) . . ?
N1 C30 H30 108.7 . . ?
C81 C30 H30 108.7 . . ?
C29 C30 H30 108.7 . . ?
C32 C31 C36 119.2(3) . . ?
C32 C31 C09 120.0(3) . . ?
C36 C31 C09 120.7(3) . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 120.1(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C46 C41 C42 118.8(3) . . ?
C46 C41 C10 119.7(3) . . ?
C42 C41 C10 121.5(3) . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 121.0(4) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C56 C51 C52 119.5(4) . . ?
C56 C51 C19 120.7(4) . . ?
C52 C51 C19 119.6(4) . . ?
C51 C52 C53 119.2(6) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 119.7(6) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 121.0(5) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 119.9(6) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.6(5) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C66 C61 C62 119.5(3) . . ?
C66 C61 C20 119.6(3) . . ?
C62 C61 C20 120.9(3) . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 120.1(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.8(4) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 120.1(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 119.8(4) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C72 C71 C76 119.1(3) . . ?
C72 C71 C29 119.5(3) . . ?
C76 C71 C29 121.4(3) . . ?
C71 C72 C73 121.0(4) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C74 C73 C72 119.5(4) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C73 C74 C75 120.2(3) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 C76 120.3(4) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C71 120.0(3) . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C86 C81 C82 119.0(3) . . ?
C86 C81 C30 120.0(3) . . ?
C82 C81 C30 120.9(3) . . ?
C83 C82 C81 120.3(3) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C84 C83 C82 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C85 C84 C83 119.7(3) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.2(3) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C81 C86 C85 120.7(3) . . ?
C81 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C01 N1 C30 120.6(3) . . ?
C08 N2 C09 119.1(3) . . ?
C11 N3 C10 119.8(3) . . ?
C18 N4 C19 119.4(3) . . ?
C21 N5 C20 118.5(3) . . ?
C28 N6 C29 119.6(3) . . ?
C03 O1 H1 109.5 . . ?
C06 O2 H2 109.5 . . ?
C13 O3 H3 109.5 . . ?
C16 O4 H4 109.5 . . ?
C23 O5 H5 109.5 . . ?
C26 O6 H6 109.5 . . ?
Cl13 C010 Cl11 110.8(2) . . ?
Cl13 C010 Cl12 109.8(3) . . ?
Cl11 C010 Cl12 110.5(2) . . ?
Cl13 C010 H010 108.6 . . ?
Cl11 C010 H010 108.6 . . ?
Cl12 C010 H010 108.6 . . ?
Cl22 C020 Cl23 113.2(8) . . ?
Cl22 C020 Cl21 108.6(7) . . ?
Cl23 C020 Cl21 107.3(7) . . ?
Cl22 C020 H020 109.2 . . ?
Cl23 C020 H020 109.2 . . ?
Cl21 C020 H020 109.2 . . ?
Cl33 C030 Cl32 110.3(11) . . ?
Cl33 C030 Cl31 105.3(11) . . ?
Cl32 C030 Cl31 115.1(13) . . ?
Cl33 C030 H030 108.6 . . ?
Cl32 C030 H030 108.6 . . ?
Cl31 C030 H030 108.6 . . ?
Cl42 C040 Cl43 115.2(14) . . ?
Cl42 C040 Cl41 121.2(16) . . ?
Cl43 C040 Cl41 114.7(12) . . ?
Cl42 C040 H040 100.0 . . ?
Cl43 C040 H040 100.0 . . ?
Cl41 C040 H040 100.0 . . ?
Cl52 C050 Cl51 111.9(13) . . ?
Cl52 C050 Cl53 104.4(10) . . ?
Cl51 C050 Cl53 108.8(11) . . ?
Cl52 C050 H050 110.5 . . ?
Cl51 C050 H050 110.5 . . ?
Cl53 C050 H050 110.5 . . ?

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
N1 C01 C02 C07 178.6(3) . . . . ?
N1 C01 C02 C03 -4.4(5) . . . . ?
C07 C02 C03 O1 -179.6(4) . . . . ?
C01 C02 C03 O1 3.4(5) . . . . ?
C07 C02 C03 C04 0.4(5) . . . . ?
C01 C02 C03 C04 -176.6(3) . . . . ?
O1 C03 C04 C05 179.2(3) . . . . ?
C02 C03 C04 C05 -0.9(5) . . . . ?
C03 C04 C05 C06 1.7(6) . . . . ?
C03 C04 C05 C08 -176.7(3) . . . . ?
C04 C05 C06 O2 178.2(4) . . . . ?
C08 C05 C06 O2 -3.5(6) . . . . ?
C04 C05 C06 C07 -2.0(6) . . . . ?
C08 C05 C06 C07 176.4(3) . . . . ?
C03 C02 C07 C06 -0.8(6) . . . . ?
C01 C02 C07 C06 176.2(4) . . . . ?
O2 C06 C07 C02 -178.6(4) . . . . ?
C05 C06 C07 C02 1.6(6) . . . . ?
C04 C05 C08 N2 -172.7(3) . . . . ?
C06 C05 C08 N2 8.9(5) . . . . ?
N2 C09 C10 N3 -60.0(3) . . . . ?
C31 C09 C10 N3 179.9(3) . . . . ?
N2 C09 C10 C41 178.7(3) . . . . ?
C31 C09 C10 C41 58.7(4) . . . . ?
N3 C11 C12 C17 177.2(4) . . . . ?
N3 C11 C12 C13 -0.8(5) . . . . ?
C17 C12 C13 O3 -178.2(4) . . . . ?
C11 C12 C13 O3 -0.3(5) . . . . ?
C17 C12 C13 C14 0.5(6) . . . . ?
C11 C12 C13 C14 178.5(3) . . . . ?
O3 C13 C14 C15 177.8(4) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 1.7(6) . . . . ?
C13 C14 C15 C18 -176.8(3) . . . . ?
C14 C15 C16 O4 -178.9(4) . . . . ?
C18 C15 C16 O4 -0.5(7) . . . . ?
C14 C15 C16 C17 -2.1(6) . . . . ?
C18 C15 C16 C17 176.4(4) . . . . ?
C13 C12 C17 C16 -0.9(7) . . . . ?
C11 C12 C17 C16 -178.9(4) . . . . ?
O4 C16 C17 C12 178.7(5) . . . . ?
C15 C16 C17 C12 1.7(7) . . . . ?
C14 C15 C18 N4 -178.3(3) . . . . ?
C16 C15 C18 N4 3.3(5) . . . . ?
N4 C19 C20 N5 -62.6(4) . . . . ?
C51 C19 C20 N5 177.7(3) . . . . ?
N4 C19 C20 C61 176.3(3) . . . . ?
C51 C19 C20 C61 56.6(4) . . . . ?
N5 C21 C22 C27 175.7(3) . . . . ?
N5 C21 C22 C23 -3.7(5) . . . . ?
C27 C22 C23 O5 179.5(3) . . . . ?
C21 C22 C23 O5 -1.1(5) . . . . ?
C27 C22 C23 C24 -1.7(5) . . . . ?
C21 C22 C23 C24 177.6(3) . . . . ?
O5 C23 C24 C25 178.9(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 1.6(5) . . . . ?
C23 C24 C25 C28 -174.3(3) . . . . ?
C24 C25 C26 O6 179.3(3) . . . . ?
C28 C25 C26 O6 -4.9(5) . . . . ?
C24 C25 C26 C27 -1.7(5) . . . . ?
C28 C25 C26 C27 174.2(3) . . . . ?
O6 C26 C27 C22 179.1(3) . . . . ?
C25 C26 C27 C22 0.1(5) . . . . ?
C23 C22 C27 C26 1.6(5) . . . . ?
C21 C22 C27 C26 -177.7(3) . . . . ?
C24 C25 C28 N6 -174.5(3) . . . . ?
C26 C25 C28 N6 9.7(5) . . . . ?
N6 C29 C30 N1 -63.0(3) . . . . ?
C71 C29 C30 N1 175.9(3) . . . . ?
N6 C29 C30 C81 177.1(3) . . . . ?
C71 C29 C30 C81 56.0(4) . . . . ?
N2 C09 C31 C32 134.4(3) . . . . ?
C10 C09 C31 C32 -106.4(3) . . . . ?
N2 C09 C31 C36 -41.8(4) . . . . ?
C10 C09 C31 C36 77.4(4) . . . . ?
C36 C31 C32 C33 1.4(5) . . . . ?
C09 C31 C32 C33 -174.8(3) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C33 C34 C35 C36 0.9(6) . . . . ?
C34 C35 C36 C31 0.6(6) . . . . ?
C32 C31 C36 C35 -1.7(5) . . . . ?
C09 C31 C36 C35 174.5(3) . . . . ?
N3 C10 C41 C46 137.4(3) . . . . ?
C09 C10 C41 C46 -103.0(4) . . . . ?
N3 C10 C41 C42 -43.1(4) . . . . ?
C09 C10 C41 C42 76.5(4) . . . . ?
C46 C41 C42 C43 -1.3(5) . . . . ?
C10 C41 C42 C43 179.2(3) . . . . ?
C41 C42 C43 C44 1.2(6) . . . . ?
C42 C43 C44 C45 0.0(6) . . . . ?
C43 C44 C45 C46 -0.9(6) . . . . ?
C42 C41 C46 C45 0.4(5) . . . . ?
C10 C41 C46 C45 179.9(3) . . . . ?
C44 C45 C46 C41 0.8(6) . . . . ?
N4 C19 C51 C56 -40.0(4) . . . . ?
C20 C19 C51 C56 78.6(4) . . . . ?
N4 C19 C51 C52 145.1(3) . . . . ?
C20 C19 C51 C52 -96.3(4) . . . . ?
C56 C51 C52 C53 -0.3(6) . . . . ?
C19 C51 C52 C53 174.6(4) . . . . ?
C51 C52 C53 C54 0.1(7) . . . . ?
C52 C53 C54 C55 0.7(8) . . . . ?
C53 C54 C55 C56 -1.3(8) . . . . ?
C52 C51 C56 C55 -0.3(6) . . . . ?
C19 C51 C56 C55 -175.2(4) . . . . ?
C54 C55 C56 C51 1.1(7) . . . . ?
N5 C20 C61 C66 142.1(3) . . . . ?
C19 C20 C61 C66 -97.2(4) . . . . ?
N5 C20 C61 C62 -40.8(4) . . . . ?
C19 C20 C61 C62 79.8(4) . . . . ?
C66 C61 C62 C63 -0.6(5) . . . . ?
C20 C61 C62 C63 -177.7(3) . . . . ?
C61 C62 C63 C64 1.3(6) . . . . ?
C62 C63 C64 C65 -0.8(7) . . . . ?
C63 C64 C65 C66 -0.5(7) . . . . ?
C62 C61 C66 C65 -0.6(5) . . . . ?
C20 C61 C66 C65 176.5(3) . . . . ?
C64 C65 C66 C61 1.2(6) . . . . ?
N6 C29 C71 C72 142.7(3) . . . . ?
C30 C29 C71 C72 -99.8(4) . . . . ?
N6 C29 C71 C76 -37.7(4) . . . . ?
C30 C29 C71 C76 79.8(4) . . . . ?
C76 C71 C72 C73 0.5(5) . . . . ?
C29 C71 C72 C73 -179.9(3) . . . . ?
C71 C72 C73 C74 0.1(5) . . . . ?
C72 C73 C74 C75 -0.5(6) . . . . ?
C73 C74 C75 C76 0.2(6) . . . . ?
C74 C75 C76 C71 0.4(5) . . . . ?
C72 C71 C76 C75 -0.7(5) . . . . ?
C29 C71 C76 C75 179.6(3) . . . . ?
N1 C30 C81 C86 132.7(3) . . . . ?
C29 C30 C81 C86 -106.9(3) . . . . ?
N1 C30 C81 C82 -42.9(4) . . . . ?
C29 C30 C81 C82 77.6(4) . . . . ?
C86 C81 C82 C83 -1.7(5) . . . . ?
C30 C81 C82 C83 173.9(3) . . . . ?
C81 C82 C83 C84 0.5(5) . . . . ?
C82 C83 C84 C85 1.3(5) . . . . ?
C83 C84 C85 C86 -1.8(5) . . . . ?
C82 C81 C86 C85 1.3(5) . . . . ?
C30 C81 C86 C85 -174.4(3) . . . . ?
C84 C85 C86 C81 0.5(5) . . . . ?
C02 C01 N1 C30 172.0(3) . . . . ?
C81 C30 N1 C01 -115.8(3) . . . . ?
C29 C30 N1 C01 119.7(3) . . . . ?
C05 C08 N2 C09 177.8(3) . . . . ?
C31 C09 N2 C08 -98.3(3) . . . . ?
C10 C09 N2 C08 138.3(3) . . . . ?
C12 C11 N3 C10 -178.3(3) . . . . ?
C41 C10 N3 C11 -130.2(3) . . . . ?
C09 C10 N3 C11 106.5(3) . . . . ?
C15 C18 N4 C19 177.0(3) . . . . ?
C51 C19 N4 C18 -98.6(4) . . . . ?
C20 C19 N4 C18 141.6(3) . . . . ?
C22 C21 N5 C20 177.9(3) . . . . ?
C61 C20 N5 C21 -124.0(3) . . . . ?
C19 C20 N5 C21 114.6(3) . . . . ?
C25 C28 N6 C29 -173.6(3) . . . . ?
C71 C29 N6 C28 -109.3(3) . . . . ?
C30 C29 N6 C28 129.4(3) . . . . ?

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
O1 H1 N1 0.84 1.83 2.569(4) 145.9 .
O2 H2 N2 0.84 1.86 2.607(4) 146.6 .
O3 H3 N3 0.84 1.82 2.571(4) 148.0 .
O4 H4 N4 0.84 1.87 2.609(5) 146.8 .
O5 H5 N5 0.84 1.90 2.642(4) 146.4 .
O6 H6 N6 0.84 1.85 2.594(4) 146.9 .

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_solid_solution_of_8_18_19
_database_code_depnum_ccdc_archive 'CCDC 1821359'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C42 H48 N6 O3)'
_chemical_formula_sum            'C42 H48 N6 O3'
_chemical_formula_weight         684.86

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.7811(3)
_cell_length_b                   15.3719(9)
_cell_length_c                   23.4378(8)
_cell_angle_alpha                102.629(4)
_cell_angle_beta                 90.481(3)
_cell_angle_gamma                95.883(4)
_cell_volume                     2020.72(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6711
_cell_measurement_theta_min      2.9350
_cell_measurement_theta_max      55.0230

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.570
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            19412
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.963
_diffrn_reflns_theta_max         56.480
_diffrn_reflns_theta_full        56.480
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             19412
_reflns_number_gt                13108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.978

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1081P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.3(3)
_chemical_absolute_configuration R
_refine_ls_number_reflns         19412
_refine_ls_number_parameters     938
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C01A C 0.1151(16) 0.6089(6) 0.0886(4) 0.048(2) Uani 1 1 d . . . . .
H01A H -0.0261 0.6333 0.1002 0.057 Uiso 1 1 calc R U . . .
C02A C 0.1561(16) 0.5255(6) 0.1039(4) 0.045(2) Uani 1 1 d . . . . .
C03A C 0.3590(16) 0.4857(6) 0.0891(4) 0.048(2) Uani 1 1 d . . . . .
H03A H 0.4726 0.5121 0.0672 0.058 Uiso 0.1 1 calc R U P A 1
C04A C 0.3950(16) 0.4079(6) 0.1063(4) 0.051(2) Uani 1 1 d . . . . .
H04A H 0.5334 0.3806 0.0959 0.061 Uiso 1 1 calc R U . . .
C05A C 0.2300(16) 0.3685(6) 0.1390(4) 0.044(2) Uani 1 1 d . . . . .
C06A C 0.0277(17) 0.4091(7) 0.1539(4) 0.052(3) Uani 1 1 d . . . . .
H06A H -0.0866 0.3828 0.1757 0.062 Uiso 0.1 1 calc R U P B 12
C07A C -0.0065(16) 0.4868(6) 0.1372(4) 0.053(2) Uani 1 1 d . . . . .
H07A H -0.1431 0.5148 0.1485 0.064 Uiso 1 1 calc R U . . .
C08A C 0.2726(17) 0.2861(6) 0.1569(4) 0.050(2) Uani 1 1 d . . . . .
H08A H 0.4183 0.2633 0.1489 0.060 Uiso 1 1 calc R U . . .
C09A C 0.1727(16) 0.1620(6) 0.2001(4) 0.046(2) Uani 1 1 d . . . . .
H09A H 0.3279 0.1461 0.1852 0.055 Uiso 1 1 calc R U . . .
C10A C -0.0114(17) 0.0863(6) 0.1740(4) 0.058(3) Uani 1 1 d . . . . .
H10A H -0.1668 0.1050 0.1848 0.069 Uiso 1 1 calc R U . . .
H10B H -0.0044 0.0740 0.1308 0.069 Uiso 1 1 calc R U . . .
C11A C 0.0188(19) 0.0014(6) 0.1944(4) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.1653 -0.0217 0.1793 0.076 Uiso 1 1 calc R U . . .
H11B H -0.1115 -0.0447 0.1783 0.076 Uiso 1 1 calc R U . . .
C12A C 0.0253(18) 0.0179(6) 0.2607(4) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.0548 -0.0377 0.2730 0.072 Uiso 1 1 calc R U . . .
H12B H -0.1268 0.0352 0.2758 0.072 Uiso 1 1 calc R U . . .
C13A C 0.2178(17) 0.0929(6) 0.2861(4) 0.054(2) Uani 1 1 d . . . . .
H13A H 0.2191 0.1045 0.3293 0.064 Uiso 1 1 calc R U . . .
H13B H 0.3707 0.0738 0.2729 0.064 Uiso 1 1 calc R U . . .
C14A C 0.1794(16) 0.1779(6) 0.2665(4) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.0276 0.1979 0.2814 0.056 Uiso 1 1 calc R U . . .
C15A C 0.3184(16) 0.3147(6) 0.3298(4) 0.052(2) Uani 1 1 d . . . . .
H15A H 0.1644 0.3148 0.3436 0.063 Uiso 1 1 calc R U . . .
C16A C 0.4903(15) 0.3904(6) 0.3551(3) 0.048(2) Uani 1 1 d . . . . .
C17A C 0.7054(16) 0.3999(6) 0.3320(3) 0.067(3) Uani 1 1 d . . . . .
H17A H 0.7474 0.3544 0.3006 0.080 Uiso 0.4 1 calc R U P C 1
C18A C 0.8617(16) 0.4734(6) 0.3529(4) 0.066(3) Uani 1 1 d . . . . .
H18A H 1.0087 0.4787 0.3355 0.080 Uiso 1 1 calc R U . . .
C19A C 0.8076(17) 0.5401(6) 0.3994(4) 0.049(2) Uani 1 1 d . . . . .
C20A C 0.5946(17) 0.5309(6) 0.4242(4) 0.055(3) Uani 1 1 d . . . . .
H20A H 0.5559 0.5749 0.4569 0.066 Uiso 0.4 1 calc R U P D 1
C21A C 0.4354(17) 0.4566(6) 0.4014(4) 0.056(3) Uani 1 1 d . . . . .
H21A H 0.2866 0.4516 0.4180 0.068 Uiso 1 1 calc R U . . .
C22A C 0.9836(17) 0.6160(7) 0.4237(4) 0.056(3) Uani 1 1 d . . . . .
H22A H 1.1309 0.6193 0.4062 0.067 Uiso 1 1 calc R U . . .
C23A C 1.1332(15) 0.7478(6) 0.4890(4) 0.048(2) Uani 1 1 d . . . . .
H23A H 1.2761 0.7330 0.4667 0.057 Uiso 1 1 calc R U . . .
C24A C 1.1828(17) 0.7528(6) 0.5532(4) 0.058(3) Uani 1 1 d . . . . .
H24A H 1.2314 0.6949 0.5581 0.069 Uiso 1 1 calc R U . . .
H24B H 1.0387 0.7632 0.5750 0.069 Uiso 1 1 calc R U . . .
C25A C 1.3745(17) 0.8284(6) 0.5787(4) 0.058(3) Uani 1 1 d . . . . .
H25A H 1.3950 0.8325 0.6212 0.069 Uiso 1 1 calc R U . . .
H25B H 1.5234 0.8147 0.5600 0.069 Uiso 1 1 calc R U . . .
C26A C 1.3127(17) 0.9169(7) 0.5685(4) 0.055(3) Uani 1 1 d . . . . .
H26A H 1.4451 0.9634 0.5817 0.066 Uiso 1 1 calc R U . . .
H26B H 1.1773 0.9348 0.5921 0.066 Uiso 1 1 calc R U . . .
C27A C 1.2545(16) 0.9119(6) 0.5042(4) 0.050(2) Uani 1 1 d . . . . .
H27A H 1.2034 0.9698 0.5000 0.060 Uiso 1 1 calc R U . . .
H27B H 1.3964 0.9023 0.4813 0.060 Uiso 1 1 calc R U . . .
C28A C 1.0654(15) 0.8373(6) 0.4794(3) 0.046(2) Uani 1 1 d . . . . .
H28A H 0.9165 0.8504 0.4993 0.055 Uiso 1 1 calc R U . . .
C29A C 0.8271(17) 0.8339(6) 0.3972(4) 0.049(2) Uani 1 1 d . . . . .
H29A H 0.7070 0.8458 0.4243 0.059 Uiso 1 1 calc R U . . .
C30A C 0.7689(16) 0.8215(6) 0.3344(4) 0.046(2) Uani 1 1 d . . . . .
C31A C 0.9190(16) 0.7802(6) 0.2925(4) 0.049(2) Uani 1 1 d . . . . .
H31A H 1.0574 0.7593 0.3040 0.059 Uiso 1 1 calc R U . . .
C32A C 0.8595(16) 0.7708(6) 0.2342(4) 0.050(2) Uani 1 1 d . . . . .
H32A H 0.9602 0.7432 0.2055 0.059 Uiso 1 1 calc R U . . .
C33A C 0.6581(15) 0.8001(6) 0.2156(4) 0.042(2) Uani 1 1 d . . . . .
C34A C 0.5160(17) 0.8403(6) 0.2575(4) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.3794 0.8625 0.2461 0.063 Uiso 1 1 calc R U . . .
C35A C 0.5689(17) 0.8490(6) 0.3165(4) 0.055(3) Uani 1 1 d . . . . .
H35A H 0.4642 0.8745 0.3449 0.067 Uiso 1 1 calc R U . . .
C36A C 0.6118(16) 0.7920(6) 0.1529(4) 0.049(2) Uani 1 1 d . . . . .
H36A H 0.7169 0.7634 0.1259 0.059 Uiso 1 1 calc R U . . .
C37A C 0.4115(16) 0.8076(6) 0.0693(4) 0.047(2) Uani 1 1 d . . . . .
H37A H 0.5558 0.7860 0.0505 0.056 Uiso 1 1 calc R U . . .
C38A C 0.3679(18) 0.8958(7) 0.0539(4) 0.060(3) Uani 1 1 d . . . . .
H38A H 0.2363 0.9202 0.0766 0.072 Uiso 1 1 calc R U . . .
H38B H 0.5074 0.9395 0.0652 0.072 Uiso 1 1 calc R U . . .
C39A C 0.3128(19) 0.8845(7) -0.0109(4) 0.064(3) Uani 1 1 d . . . . .
H39A H 0.2798 0.9427 -0.0189 0.077 Uiso 1 1 calc R U . . .
H39B H 0.4488 0.8649 -0.0337 0.077 Uiso 1 1 calc R U . . .
C40A C 0.1041(19) 0.8159(7) -0.0295(4) 0.070(3) Uani 1 1 d . . . . .
H40A H 0.0716 0.8080 -0.0720 0.084 Uiso 1 1 calc R U . . .
H40B H -0.0341 0.8374 -0.0085 0.084 Uiso 1 1 calc R U . . .
C41A C 0.1497(19) 0.7262(7) -0.0161(4) 0.064(3) Uani 1 1 d . . . . .
H41A H 0.0113 0.6821 -0.0281 0.076 Uiso 1 1 calc R U . . .
H41B H 0.2828 0.7032 -0.0388 0.076 Uiso 1 1 calc R U . . .
C42A C 0.2029(15) 0.7370(6) 0.0490(4) 0.045(2) Uani 1 1 d . . . . .
H42A H 0.0637 0.7562 0.0714 0.054 Uiso 1 1 calc R U . . .
C01B C -0.0113(16) 0.2153(6) 0.6224(4) 0.048(2) Uani 1 1 d . . . . .
H01B H -0.1427 0.2477 0.6312 0.057 Uiso 1 1 calc R U . . .
C02B C 0.1416(14) 0.2077(5) 0.6701(4) 0.043(2) Uani 1 1 d . . . . .
C03B C 0.3464(15) 0.1681(4) 0.6598(4) 0.049(2) Uani 1 1 d . . . . .
H03B H 0.3931 0.1479 0.6208 0.058 Uiso 0.2 1 calc R U P E 1
C04B C 0.4821(15) 0.1581(5) 0.7058(4) 0.048(2) Uani 1 1 d . . . . .
H04B H 0.6199 0.1293 0.6981 0.058 Uiso 1 1 calc R U . . .
C05B C 0.4219(15) 0.1893(5) 0.7637(4) 0.042(2) Uani 1 1 d . . . . .
C06B C 0.2174(16) 0.2285(6) 0.7742(4) 0.055(3) Uani 1 1 d . . . . .
H06B H 0.1704 0.2483 0.8132 0.066 Uiso 0.2 1 calc R U P F 1
C07B C 0.0810(15) 0.2389(6) 0.7279(4) 0.056(3) Uani 1 1 d . . . . .
H07B H -0.0565 0.2679 0.7356 0.067 Uiso 1 1 calc R U . . .
C08B C 0.5753(17) 0.1830(6) 0.8124(4) 0.050(2) Uani 1 1 d . . . . .
H08B H 0.7273 0.1663 0.8043 0.060 Uiso 1 1 calc R U . . .
C09B C 0.6773(16) 0.1920(6) 0.9106(4) 0.048(2) Uani 1 1 d . . . . .
H09B H 0.8304 0.1800 0.8927 0.058 Uiso 1 1 calc R U . . .
C10B C 0.5884(18) 0.1145(6) 0.9390(4) 0.061(3) Uani 1 1 d . . . . .
H10C H 0.4327 0.1245 0.9548 0.073 Uiso 1 1 calc R U . . .
H10D H 0.5732 0.0576 0.9091 0.073 Uiso 1 1 calc R U . . .
C11B C 0.755(2) 0.1076(7) 0.9882(5) 0.075(3) Uani 1 1 d . . . . .
H11C H 0.6905 0.0589 1.0070 0.090 Uiso 1 1 calc R U . . .
H11D H 0.9060 0.0921 0.9718 0.090 Uiso 1 1 calc R U . . .
C12B C 0.792(2) 0.1952(7) 1.0339(4) 0.075(3) Uani 1 1 d . . . . .
H12C H 0.9076 0.1900 1.0639 0.090 Uiso 1 1 calc R U . . .
H12D H 0.6435 0.2075 1.0535 0.090 Uiso 1 1 calc R U . . .
C13B C 0.8767(18) 0.2726(7) 1.0054(4) 0.066(3) Uani 1 1 d . . . . .
H13C H 1.0316 0.2627 0.9890 0.079 Uiso 1 1 calc R U . . .
H13D H 0.8934 0.3293 1.0354 0.079 Uiso 1 1 calc R U . . .
C14B C 0.7077(16) 0.2807(6) 0.9564(4) 0.049(2) Uani 1 1 d . . . . .
H14B H 0.5536 0.2941 0.9733 0.058 Uiso 1 1 calc R U . . .
C15B C 0.6797(17) 0.4152(7) 0.9273(4) 0.053(2) Uani 1 1 d . . . . .
H15B H 0.5321 0.4154 0.9448 0.064 Uiso 1 1 calc R U . . .
C16B C 0.7602(17) 0.4888(6) 0.8991(4) 0.047(2) Uani 1 1 d . . . . .
C17B C 0.9705(17) 0.4895(7) 0.8705(4) 0.057(3) Uani 1 1 d . . . . .
H17B H 1.0681 0.4433 0.8702 0.068 Uiso 0.3 1 calc R U P G 1
C18B C 1.0352(17) 0.5578(7) 0.8427(4) 0.057(3) Uani 1 1 d . . . . .
H18B H 1.1774 0.5573 0.8227 0.068 Uiso 1 1 calc R U . . .
C19B C 0.9017(16) 0.6270(7) 0.8428(4) 0.049(2) Uani 1 1 d . . . . .
C20B C 0.6904(16) 0.6261(6) 0.8718(4) 0.051(2) Uani 1 1 d . . . . .
H20B H 0.5944 0.6729 0.8722 0.061 Uiso 0.3 1 calc R U P H 1
C21B C 0.6217(17) 0.5590(7) 0.8992(4) 0.055(3) Uani 1 1 d . . . . .
H21B H 0.4783 0.5595 0.9187 0.066 Uiso 1 1 calc R U . . .
C22B C 0.9807(17) 0.6980(7) 0.8140(4) 0.050(2) Uani 1 1 d . . . . .
H22B H 1.1229 0.6940 0.7940 0.060 Uiso 1 1 calc R U . . .
C23B C 0.9689(16) 0.8320(6) 0.7821(4) 0.048(2) Uani 1 1 d . . . . .
H23B H 1.1177 0.8128 0.7645 0.058 Uiso 1 1 calc R U . . .
C24B C 1.0209(17) 0.9237(6) 0.8245(4) 0.056(3) Uani 1 1 d . . . . .
H24C H 0.8762 0.9414 0.8440 0.067 Uiso 1 1 calc R U . . .
H24D H 1.1352 0.9190 0.8551 0.067 Uiso 1 1 calc R U . . .
C25B C 1.1170(18) 0.9952(7) 0.7928(4) 0.064(3) Uani 1 1 d . . . . .
H25C H 1.2706 0.9812 0.7771 0.077 Uiso 1 1 calc R U . . .
H25D H 1.1387 1.0542 0.8206 0.077 Uiso 1 1 calc R U . . .
C26B C 0.9509(18) 0.9996(6) 0.7427(4) 0.064(3) Uani 1 1 d . . . . .
H26C H 1.0197 1.0440 0.7211 0.077 Uiso 1 1 calc R U . . .
H26D H 0.8025 1.0194 0.7588 0.077 Uiso 1 1 calc R U . . .
C27B C 0.9036(16) 0.9077(6) 0.7008(4) 0.053(2) Uani 1 1 d . . . . .
H27C H 0.7939 0.9116 0.6690 0.063 Uiso 1 1 calc R U . . .
H27D H 1.0506 0.8894 0.6830 0.063 Uiso 1 1 calc R U . . .
C28B C 0.8012(15) 0.8385(6) 0.7332(4) 0.045(2) Uani 1 1 d . . . . .
H28B H 0.6508 0.8565 0.7503 0.054 Uiso 1 1 calc R U . . .
C29B C 0.5554(17) 0.7114(6) 0.6892(4) 0.052(2) Uani 1 1 d . . . . .
H29B H 0.4415 0.7405 0.7130 0.063 Uiso 1 1 calc R U . . .
C30B C 0.4818(16) 0.6233(6) 0.6503(4) 0.048(2) Uani 1 1 d . . . . .
C31B C 0.6317(17) 0.5811(6) 0.6102(4) 0.055(3) Uani 1 1 d . . . . .
H31B H 0.7856 0.6080 0.6075 0.066 Uiso 1 1 calc R U . . .
C32B C 0.5533(17) 0.4987(7) 0.5738(4) 0.056(3) Uani 1 1 d . . . . .
H32B H 0.6561 0.4684 0.5468 0.067 Uiso 1 1 calc R U . . .
C33B C 0.3284(17) 0.4608(6) 0.5764(4) 0.049(2) Uani 1 1 d . . . . .
C34B C 0.1802(17) 0.5022(7) 0.6170(4) 0.054(2) Uani 1 1 d . . . . .
H34B H 0.0267 0.4750 0.6198 0.065 Uiso 1 1 calc R U . . .
C35B C 0.2577(16) 0.5841(7) 0.6540(4) 0.056(3) Uani 1 1 d . . . . .
H35B H 0.1563 0.6132 0.6818 0.067 Uiso 1 1 calc R U . . .
C36B C 0.2470(17) 0.3745(6) 0.5364(4) 0.050(2) Uani 1 1 d . . . . .
H36B H 0.3598 0.3408 0.5152 0.060 Uiso 1 1 calc R U . . .
C37B C -0.0237(16) 0.2553(6) 0.4891(4) 0.047(2) Uani 1 1 d . . . . .
H37B H 0.1223 0.2321 0.4723 0.057 Uiso 1 1 calc R U . . .
C38B C -0.1844(16) 0.2647(6) 0.4402(4) 0.051(2) Uani 1 1 d . . . . .
H38C H -0.1031 0.3046 0.4171 0.061 Uiso 1 1 calc R U . . .
H38D H -0.3226 0.2927 0.4570 0.061 Uiso 1 1 calc R U . . .
C39B C -0.2625(17) 0.1739(7) 0.4000(4) 0.057(3) Uani 1 1 d . . . . .
H39C H -0.3734 0.1821 0.3697 0.069 Uiso 1 1 calc R U . . .
H39D H -0.1259 0.1489 0.3800 0.069 Uiso 1 1 calc R U . . .
C40B C -0.3774(18) 0.1083(7) 0.4335(4) 0.062(3) Uani 1 1 d . . . . .
H40C H -0.4146 0.0489 0.4067 0.075 Uiso 1 1 calc R U . . .
H40D H -0.5248 0.1293 0.4495 0.075 Uiso 1 1 calc R U . . .
C41B C -0.2171(17) 0.0994(6) 0.4836(4) 0.057(3) Uani 1 1 d . . . . .
H41C H -0.0784 0.0712 0.4673 0.069 Uiso 1 1 calc R U . . .
H41D H -0.2995 0.0598 0.5067 0.069 Uiso 1 1 calc R U . . .
C42B C -0.1397(16) 0.1909(6) 0.5236(4) 0.048(2) Uani 1 1 d . . . . .
H42B H -0.2791 0.2165 0.5427 0.057 Uiso 1 1 calc R U . . .
N1A N 0.2570(13) 0.6516(5) 0.0606(3) 0.0478(19) Uani 1 1 d . . . . .
N2A N 0.1217(13) 0.2438(5) 0.1829(3) 0.0502(19) Uani 1 1 d . . . . .
N3A N 0.3659(13) 0.2487(5) 0.2901(3) 0.0513(19) Uani 1 1 d . . . . .
N4A N 0.9438(13) 0.6767(5) 0.4674(3) 0.053(2) Uani 1 1 d . . . . .
N5A N 1.0327(13) 0.8294(5) 0.4170(3) 0.0509(19) Uani 1 1 d . . . . .
N6A N 0.4370(13) 0.8217(5) 0.1331(3) 0.0499(19) Uani 1 1 d . . . . .
N1B N 0.0246(12) 0.1801(5) 0.5690(3) 0.0474(19) Uani 1 1 d . . . . .
N2B N 0.5119(12) 0.1992(5) 0.8653(3) 0.0481(19) Uani 1 1 d . . . . .
N3B N 0.7992(13) 0.3518(5) 0.9291(3) 0.0510(19) Uani 1 1 d . . . . .
N4B N 0.8707(13) 0.7659(5) 0.8136(3) 0.0492(19) Uani 1 1 d . . . . .
N5B N 0.7592(13) 0.7506(5) 0.6929(3) 0.0492(19) Uani 1 1 d . . . . .
N6B N 0.0340(13) 0.3426(5) 0.5288(3) 0.0505(19) Uani 1 1 d . . . . .
O1A O 0.5270(12) 0.5227(5) 0.0581(3) 0.064(2) Uani 0.9 1 d . . P I 2
H1A H 0.4817 0.5682 0.0490 0.077 Uiso 0.9 1 calc R U P I 2
O2A O -0.1444(12) 0.3711(5) 0.1827(3) 0.068(2) Uani 0.9 1 d . . P J 3
H2A H -0.1082 0.3219 0.1880 0.082 Uiso 0.9 1 calc R U P J 3
O3A O 0.7681(17) 0.3303(7) 0.2904(4) 0.069(3) Uani 0.6 1 d . . P K 3
H3A H 0.6758 0.2843 0.2902 0.083 Uiso 0.6 1 calc R U P K 3
O4A O 0.5220(19) 0.5976(7) 0.4684(4) 0.067(3) Uani 0.6 1 d . . P L 3
H4A H 0.6244 0.6418 0.4754 0.080 Uiso 0.6 1 calc R U P L 3
O1B O 0.4189(12) 0.1372(5) 0.6039(3) 0.054(2) Uani 0.8 1 d . . P M 3
H1B H 0.3169 0.1429 0.5796 0.065 Uiso 0.8 1 calc R U P M 3
O2B O 0.1402(13) 0.2515(5) 0.8294(3) 0.067(2) Uani 0.8 1 d . . P N 3
H2B H 0.2186 0.2294 0.8519 0.081 Uiso 0.8 1 calc R U P N 3
O3B O 1.1161(15) 0.4277(6) 0.8705(5) 0.074(3) Uani 0.7 1 d . . P O 3
H3B H 1.0500 0.3858 0.8841 0.088 Uiso 0.7 1 calc R U P O 3
O4B O 0.5513(14) 0.6961(6) 0.8740(4) 0.059(2) Uani 0.7 1 d . . P P 3
H4B H 0.6176 0.7343 0.8571 0.070 Uiso 0.7 1 calc R U P P 3


_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
C01A N1A 1.274(11) . ?
C01A C02A 1.446(12) . ?
C01A H01A 0.9500 . ?
C02A C03A 1.390(12) . ?
C02A C07A 1.395(12) . ?
C03A O1A 1.370(11) . ?
C03A C04A 1.376(12) . ?
C03A H03A 0.9500 . ?
C04A C05A 1.401(12) . ?
C04A H04A 0.9500 . ?
C05A C06A 1.393(12) . ?
C05A C08A 1.461(12) . ?
C06A O2A 1.361(11) . ?
C06A C07A 1.367(13) . ?
C06A H06A 0.9500 . ?
C07A H07A 0.9500 . ?
C08A N2A 1.273(11) . ?
C08A H08A 0.9500 . ?
C09A N2A 1.458(11) . ?
C09A C10A 1.512(12) . ?
C09A C14A 1.521(11) . ?
C09A H09A 1.0000 . ?
C10A C11A 1.509(13) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.520(13) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.532(13) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.513(12) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A N3A 1.463(11) . ?
C14A H14A 1.0000 . ?
C15A N3A 1.271(11) . ?
C15A C16A 1.465(12) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.367(12) . ?
C16A C21A 1.380(12) . ?
C17A O3A 1.362(13) . ?
C17A C18A 1.369(13) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.384(12) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.374(12) . ?
C19A C22A 1.476(13) . ?
C20A O4A 1.390(13) . ?
C20A C21A 1.395(13) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A N4A 1.265(11) . ?
C22A H22A 0.9500 . ?
C23A N4A 1.467(11) . ?
C23A C24A 1.514(12) . ?
C23A C28A 1.531(12) . ?
C23A H23A 1.0000 . ?
C24A C25A 1.535(12) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.508(13) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.525(12) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.512(12) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A N5A 1.450(10) . ?
C28A H28A 1.0000 . ?
C29A N5A 1.286(11) . ?
C29A C30A 1.473(12) . ?
C29A H29A 0.9500 . ?
C30A C35A 1.364(12) . ?
C30A C31A 1.406(12) . ?
C31A C32A 1.379(11) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.390(11) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.369(11) . ?
C33A C36A 1.467(12) . ?
C34A C35A 1.388(12) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36A N6A 1.274(10) . ?
C36A H36A 0.9500 . ?
C37A N6A 1.468(10) . ?
C37A C38A 1.521(12) . ?
C37A C42A 1.535(11) . ?
C37A H37A 1.0000 . ?
C38A C39A 1.518(12) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.513(14) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.526(13) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.523(12) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A N1A 1.461(11) . ?
C42A H42A 1.0000 . ?
C01B N1B 1.277(10) . ?
C01B C02B 1.452(12) . ?
C01B H01B 0.9500 . ?
C02B C03B 1.385(12) . ?
C02B C07B 1.395(12) . ?
C03B C04B 1.374(12) . ?
C03B O1B 1.377(10) . ?
C03B H03B 0.9500 . ?
C04B C05B 1.397(11) . ?
C04B H04B 0.9500 . ?
C05B C06B 1.381(12) . ?
C05B C08B 1.464(12) . ?
C06B O2B 1.358(11) . ?
C06B C07B 1.382(12) . ?
C06B H06B 0.9500 . ?
C07B H07B 0.9500 . ?
C08B N2B 1.275(10) . ?
C08B H08B 0.9500 . ?
C09B N2B 1.451(10) . ?
C09B C14B 1.534(12) . ?
C09B C10B 1.535(12) . ?
C09B H09B 1.0000 . ?
C10B C11B 1.523(13) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.520(14) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.529(14) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.534(12) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B N3B 1.443(11) . ?
C14B H14B 1.0000 . ?
C15B N3B 1.258(11) . ?
C15B C16B 1.468(13) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.393(12) . ?
C16B C21B 1.409(13) . ?
C17B O3B 1.332(12) . ?
C17B C18B 1.375(13) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.377(13) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.402(12) . ?
C19B C22B 1.443(13) . ?
C20B C21B 1.359(13) . ?
C20B O4B 1.399(12) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B N4B 1.278(11) . ?
C22B H22B 0.9500 . ?
C23B N4B 1.457(11) . ?
C23B C28B 1.520(11) . ?
C23B C24B 1.537(12) . ?
C23B H23B 1.0000 . ?
C24B C25B 1.519(13) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.527(13) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.531(12) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.514(12) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B N5B 1.465(11) . ?
C28B H28B 1.0000 . ?
C29B N5B 1.260(11) . ?
C29B C30B 1.477(12) . ?
C29B H29B 0.9500 . ?
C30B C35B 1.384(12) . ?
C30B C31B 1.385(12) . ?
C31B C32B 1.393(13) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.377(12) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.381(12) . ?
C33B C36B 1.476(12) . ?
C34B C35B 1.392(13) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B N6B 1.273(11) . ?
C36B H36B 0.9500 . ?
C37B N6B 1.462(11) . ?
C37B C38B 1.512(12) . ?
C37B C42B 1.518(12) . ?
C37B H37B 1.0000 . ?
C38B C39B 1.526(12) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.515(13) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.527(12) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.532(12) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B N1B 1.468(11) . ?
C42B H42B 1.0000 . ?
O1A H1A 0.8400 . ?
O2A H2A 0.8400 . ?
O3A H3A 0.8400 . ?
O4A H4A 0.8400 . ?
O1B H1B 0.8400 . ?
O2B H2B 0.8400 . ?
O3B H3B 0.8400 . ?
O4B H4B 0.8400 . ?

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
N1A C01A C02A 123.9(9) . . ?
N1A C01A H01A 118.0 . . ?
C02A C01A H01A 118.0 . . ?
C03A C02A C07A 119.3(9) . . ?
C03A C02A C01A 121.7(8) . . ?
C07A C02A C01A 119.0(9) . . ?
O1A C03A C04A 118.7(8) . . ?
O1A C03A C02A 121.4(8) . . ?
C04A C03A C02A 119.9(8) . . ?
C04A C03A H03A 120.1 . . ?
C02A C03A H03A 120.1 . . ?
C03A C04A C05A 120.7(8) . . ?
C03A C04A H04A 119.6 . . ?
C05A C04A H04A 119.6 . . ?
C06A C05A C04A 119.0(8) . . ?
C06A C05A C08A 121.3(8) . . ?
C04A C05A C08A 119.7(9) . . ?
O2A C06A C07A 118.3(9) . . ?
O2A C06A C05A 121.5(9) . . ?
C07A C06A C05A 120.1(8) . . ?
C07A C06A H06A 119.9 . . ?
C05A C06A H06A 119.9 . . ?
C06A C07A C02A 121.0(9) . . ?
C06A C07A H07A 119.5 . . ?
C02A C07A H07A 119.5 . . ?
N2A C08A C05A 122.4(9) . . ?
N2A C08A H08A 118.8 . . ?
C05A C08A H08A 118.8 . . ?
N2A C09A C10A 109.6(7) . . ?
N2A C09A C14A 109.2(7) . . ?
C10A C09A C14A 110.5(7) . . ?
N2A C09A H09A 109.1 . . ?
C10A C09A H09A 109.1 . . ?
C14A C09A H09A 109.1 . . ?
C11A C10A C09A 112.4(8) . . ?
C11A C10A H10A 109.1 . . ?
C09A C10A H10A 109.1 . . ?
C11A C10A H10B 109.1 . . ?
C09A C10A H10B 109.1 . . ?
H10A C10A H10B 107.9 . . ?
C10A C11A C12A 111.3(8) . . ?
C10A C11A H11A 109.4 . . ?
C12A C11A H11A 109.4 . . ?
C10A C11A H11B 109.4 . . ?
C12A C11A H11B 109.4 . . ?
H11A C11A H11B 108.0 . . ?
C11A C12A C13A 109.7(8) . . ?
C11A C12A H12A 109.7 . . ?
C13A C12A H12A 109.7 . . ?
C11A C12A H12B 109.7 . . ?
C13A C12A H12B 109.7 . . ?
H12A C12A H12B 108.2 . . ?
C14A C13A C12A 110.6(7) . . ?
C14A C13A H13A 109.5 . . ?
C12A C13A H13A 109.5 . . ?
C14A C13A H13B 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 108.1 . . ?
N3A C14A C13A 110.3(7) . . ?
N3A C14A C09A 109.0(7) . . ?
C13A C14A C09A 110.9(7) . . ?
N3A C14A H14A 108.9 . . ?
C13A C14A H14A 108.9 . . ?
C09A C14A H14A 108.9 . . ?
N3A C15A C16A 123.0(9) . . ?
N3A C15A H15A 118.5 . . ?
C16A C15A H15A 118.5 . . ?
C17A C16A C21A 118.0(9) . . ?
C17A C16A C15A 121.2(8) . . ?
C21A C16A C15A 120.7(9) . . ?
O3A C17A C16A 117.8(9) . . ?
O3A C17A C18A 120.3(10) . . ?
C16A C17A C18A 121.6(9) . . ?
C16A C17A H17A 119.2 . . ?
C18A C17A H17A 119.2 . . ?
C17A C18A C19A 120.7(9) . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A H18A 119.7 . . ?
C20A C19A C18A 118.7(9) . . ?
C20A C19A C22A 121.3(9) . . ?
C18A C19A C22A 119.8(9) . . ?
C19A C20A O4A 122.0(9) . . ?
C19A C20A C21A 119.9(9) . . ?
O4A C20A C21A 117.9(9) . . ?
C19A C20A H20A 120.1 . . ?
C21A C20A H20A 120.1 . . ?
C16A C21A C20A 121.1(9) . . ?
C16A C21A H21A 119.4 . . ?
C20A C21A H21A 119.4 . . ?
N4A C22A C19A 121.8(9) . . ?
N4A C22A H22A 119.1 . . ?
C19A C22A H22A 119.1 . . ?
N4A C23A C24A 109.4(7) . . ?
N4A C23A C28A 109.7(7) . . ?
C24A C23A C28A 110.8(7) . . ?
N4A C23A H23A 109.0 . . ?
C24A C23A H23A 109.0 . . ?
C28A C23A H23A 109.0 . . ?
C23A C24A C25A 111.6(8) . . ?
C23A C24A H24A 109.3 . . ?
C25A C24A H24A 109.3 . . ?
C23A C24A H24B 109.3 . . ?
C25A C24A H24B 109.3 . . ?
H24A C24A H24B 108.0 . . ?
C26A C25A C24A 110.6(8) . . ?
C26A C25A H25A 109.5 . . ?
C24A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 108.1 . . ?
C25A C26A C27A 112.0(7) . . ?
C25A C26A H26A 109.2 . . ?
C27A C26A H26A 109.2 . . ?
C25A C26A H26B 109.2 . . ?
C27A C26A H26B 109.2 . . ?
H26A C26A H26B 107.9 . . ?
C28A C27A C26A 112.4(7) . . ?
C28A C27A H27A 109.1 . . ?
C26A C27A H27A 109.1 . . ?
C28A C27A H27B 109.1 . . ?
C26A C27A H27B 109.1 . . ?
H27A C27A H27B 107.9 . . ?
N5A C28A C27A 110.4(7) . . ?
N5A C28A C23A 108.0(7) . . ?
C27A C28A C23A 110.2(7) . . ?
N5A C28A H28A 109.4 . . ?
C27A C28A H28A 109.4 . . ?
C23A C28A H28A 109.4 . . ?
N5A C29A C30A 123.1(8) . . ?
N5A C29A H29A 118.4 . . ?
C30A C29A H29A 118.4 . . ?
C35A C30A C31A 119.6(8) . . ?
C35A C30A C29A 120.5(8) . . ?
C31A C30A C29A 119.9(8) . . ?
C32A C31A C30A 118.1(8) . . ?
C32A C31A H31A 121.0 . . ?
C30A C31A H31A 121.0 . . ?
C31A C32A C33A 122.7(8) . . ?
C31A C32A H32A 118.7 . . ?
C33A C32A H32A 118.7 . . ?
C34A C33A C32A 117.8(8) . . ?
C34A C33A C36A 122.4(8) . . ?
C32A C33A C36A 119.7(8) . . ?
C33A C34A C35A 120.8(9) . . ?
C33A C34A H34A 119.6 . . ?
C35A C34A H34A 119.6 . . ?
C30A C35A C34A 121.0(9) . . ?
C30A C35A H35A 119.5 . . ?
C34A C35A H35A 119.5 . . ?
N6A C36A C33A 122.9(8) . . ?
N6A C36A H36A 118.6 . . ?
C33A C36A H36A 118.6 . . ?
N6A C37A C38A 108.8(7) . . ?
N6A C37A C42A 107.8(7) . . ?
C38A C37A C42A 110.2(7) . . ?
N6A C37A H37A 110.0 . . ?
C38A C37A H37A 110.0 . . ?
C42A C37A H37A 110.0 . . ?
C39A C38A C37A 112.0(8) . . ?
C39A C38A H38A 109.2 . . ?
C37A C38A H38A 109.2 . . ?
C39A C38A H38B 109.2 . . ?
C37A C38A H38B 109.2 . . ?
H38A C38A H38B 107.9 . . ?
C40A C39A C38A 110.1(8) . . ?
C40A C39A H39A 109.6 . . ?
C38A C39A H39A 109.6 . . ?
C40A C39A H39B 109.6 . . ?
C38A C39A H39B 109.6 . . ?
H39A C39A H39B 108.1 . . ?
C39A C40A C41A 110.4(8) . . ?
C39A C40A H40A 109.6 . . ?
C41A C40A H40A 109.6 . . ?
C39A C40A H40B 109.6 . . ?
C41A C40A H40B 109.6 . . ?
H40A C40A H40B 108.1 . . ?
C42A C41A C40A 110.5(8) . . ?
C42A C41A H41A 109.5 . . ?
C40A C41A H41A 109.5 . . ?
C42A C41A H41B 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 108.1 . . ?
N1A C42A C41A 109.8(7) . . ?
N1A C42A C37A 108.8(7) . . ?
C41A C42A C37A 110.7(7) . . ?
N1A C42A H42A 109.2 . . ?
C41A C42A H42A 109.2 . . ?
C37A C42A H42A 109.2 . . ?
N1B C01B C02B 122.4(8) . . ?
N1B C01B H01B 118.8 . . ?
C02B C01B H01B 118.8 . . ?
C03B C02B C07B 118.6(8) . . ?
C03B C02B C01B 121.4(8) . . ?
C07B C02B C01B 120.0(8) . . ?
C04B C03B O1B 118.2(9) . . ?
C04B C03B C02B 120.1(8) . . ?
O1B C03B C02B 121.7(8) . . ?
C04B C03B H03B 120.0 . . ?
C02B C03B H03B 120.0 . . ?
C03B C04B C05B 121.5(8) . . ?
C03B C04B H04B 119.3 . . ?
C05B C04B H04B 119.3 . . ?
C06B C05B C04B 118.5(8) . . ?
C06B C05B C08B 120.6(8) . . ?
C04B C05B C08B 120.8(8) . . ?
O2B C06B C05B 120.5(9) . . ?
O2B C06B C07B 119.2(9) . . ?
C05B C06B C07B 120.1(8) . . ?
C05B C06B H06B 119.9 . . ?
C07B C06B H06B 119.9 . . ?
C06B C07B C02B 121.2(9) . . ?
C06B C07B H07B 119.4 . . ?
C02B C07B H07B 119.4 . . ?
N2B C08B C05B 122.3(9) . . ?
N2B C08B H08B 118.8 . . ?
C05B C08B H08B 118.8 . . ?
N2B C09B C14B 109.0(7) . . ?
N2B C09B C10B 109.7(7) . . ?
C14B C09B C10B 110.4(7) . . ?
N2B C09B H09B 109.3 . . ?
C14B C09B H09B 109.3 . . ?
C10B C09B H09B 109.3 . . ?
C11B C10B C09B 110.8(8) . . ?
C11B C10B H10C 109.5 . . ?
C09B C10B H10C 109.5 . . ?
C11B C10B H10D 109.5 . . ?
C09B C10B H10D 109.5 . . ?
H10C C10B H10D 108.1 . . ?
C12B C11B C10B 111.3(9) . . ?
C12B C11B H11C 109.4 . . ?
C10B C11B H11C 109.4 . . ?
C12B C11B H11D 109.4 . . ?
C10B C11B H11D 109.4 . . ?
H11C C11B H11D 108.0 . . ?
C11B C12B C13B 110.5(8) . . ?
C11B C12B H12C 109.6 . . ?
C13B C12B H12C 109.6 . . ?
C11B C12B H12D 109.6 . . ?
C13B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C12B C13B C14B 111.6(8) . . ?
C12B C13B H13C 109.3 . . ?
C14B C13B H13C 109.3 . . ?
C12B C13B H13D 109.3 . . ?
C14B C13B H13D 109.3 . . ?
H13C C13B H13D 108.0 . . ?
N3B C14B C09B 109.3(7) . . ?
N3B C14B C13B 109.8(7) . . ?
C09B C14B C13B 109.3(7) . . ?
N3B C14B H14B 109.5 . . ?
C09B C14B H14B 109.5 . . ?
C13B C14B H14B 109.5 . . ?
N3B C15B C16B 122.4(9) . . ?
N3B C15B H15B 118.8 . . ?
C16B C15B H15B 118.8 . . ?
C17B C16B C21B 118.7(9) . . ?
C17B C16B C15B 121.1(9) . . ?
C21B C16B C15B 120.2(9) . . ?
O3B C17B C18B 118.3(9) . . ?
O3B C17B C16B 122.4(9) . . ?
C18B C17B C16B 119.2(9) . . ?
C18B C17B H17B 120.4 . . ?
C16B C17B H17B 120.4 . . ?
C17B C18B C19B 122.5(9) . . ?
C17B C18B H18B 118.8 . . ?
C19B C18B H18B 118.8 . . ?
C18B C19B C20B 118.1(9) . . ?
C18B C19B C22B 120.1(9) . . ?
C20B C19B C22B 121.8(9) . . ?
C21B C20B O4B 119.4(9) . . ?
C21B C20B C19B 120.6(9) . . ?
O4B C20B C19B 120.0(8) . . ?
C21B C20B H20B 119.7 . . ?
C19B C20B H20B 119.7 . . ?
C20B C21B C16B 120.9(9) . . ?
C20B C21B H21B 119.6 . . ?
C16B C21B H21B 119.6 . . ?
N4B C22B C19B 123.9(9) . . ?
N4B C22B H22B 118.1 . . ?
C19B C22B H22B 118.1 . . ?
N4B C23B C28B 110.1(7) . . ?
N4B C23B C24B 109.8(7) . . ?
C28B C23B C24B 110.3(7) . . ?
N4B C23B H23B 108.8 . . ?
C28B C23B H23B 108.8 . . ?
C24B C23B H23B 108.8 . . ?
C25B C24B C23B 111.3(7) . . ?
C25B C24B H24C 109.4 . . ?
C23B C24B H24C 109.4 . . ?
C25B C24B H24D 109.4 . . ?
C23B C24B H24D 109.4 . . ?
H24C C24B H24D 108.0 . . ?
C24B C25B C26B 110.4(8) . . ?
C24B C25B H25C 109.6 . . ?
C26B C25B H25C 109.6 . . ?
C24B C25B H25D 109.6 . . ?
C26B C25B H25D 109.6 . . ?
H25C C25B H25D 108.1 . . ?
C25B C26B C27B 110.7(8) . . ?
C25B C26B H26C 109.5 . . ?
C27B C26B H26C 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C27B C26B H26D 109.5 . . ?
H26C C26B H26D 108.1 . . ?
C28B C27B C26B 110.3(7) . . ?
C28B C27B H27C 109.6 . . ?
C26B C27B H27C 109.6 . . ?
C28B C27B H27D 109.6 . . ?
C26B C27B H27D 109.6 . . ?
H27C C27B H27D 108.1 . . ?
N5B C28B C27B 109.9(7) . . ?
N5B C28B C23B 109.0(7) . . ?
C27B C28B C23B 109.9(7) . . ?
N5B C28B H28B 109.3 . . ?
C27B C28B H28B 109.3 . . ?
C23B C28B H28B 109.3 . . ?
N5B C29B C30B 124.4(9) . . ?
N5B C29B H29B 117.8 . . ?
C30B C29B H29B 117.8 . . ?
C35B C30B C31B 120.4(9) . . ?
C35B C30B C29B 118.6(9) . . ?
C31B C30B C29B 121.0(9) . . ?
C30B C31B C32B 119.0(9) . . ?
C30B C31B H31B 120.5 . . ?
C32B C31B H31B 120.5 . . ?
C33B C32B C31B 120.7(9) . . ?
C33B C32B H32B 119.7 . . ?
C31B C32B H32B 119.7 . . ?
C32B C33B C34B 120.3(9) . . ?
C32B C33B C36B 119.8(8) . . ?
C34B C33B C36B 119.9(9) . . ?
C33B C34B C35B 119.4(9) . . ?
C33B C34B H34B 120.3 . . ?
C35B C34B H34B 120.3 . . ?
C30B C35B C34B 120.2(9) . . ?
C30B C35B H35B 119.9 . . ?
C34B C35B H35B 119.9 . . ?
N6B C36B C33B 123.7(8) . . ?
N6B C36B H36B 118.2 . . ?
C33B C36B H36B 118.2 . . ?
N6B C37B C38B 109.6(7) . . ?
N6B C37B C42B 108.6(7) . . ?
C38B C37B C42B 110.6(7) . . ?
N6B C37B H37B 109.3 . . ?
C38B C37B H37B 109.3 . . ?
C42B C37B H37B 109.3 . . ?
C37B C38B C39B 111.3(8) . . ?
C37B C38B H38C 109.4 . . ?
C39B C38B H38C 109.4 . . ?
C37B C38B H38D 109.4 . . ?
C39B C38B H38D 109.4 . . ?
H38C C38B H38D 108.0 . . ?
C40B C39B C38B 111.8(8) . . ?
C40B C39B H39C 109.3 . . ?
C38B C39B H39C 109.3 . . ?
C40B C39B H39D 109.3 . . ?
C38B C39B H39D 109.3 . . ?
H39C C39B H39D 107.9 . . ?
C39B C40B C41B 110.6(8) . . ?
C39B C40B H40C 109.5 . . ?
C41B C40B H40C 109.5 . . ?
C39B C40B H40D 109.5 . . ?
C41B C40B H40D 109.5 . . ?
H40C C40B H40D 108.1 . . ?
C40B C41B C42B 111.3(8) . . ?
C40B C41B H41C 109.4 . . ?
C42B C41B H41C 109.4 . . ?
C40B C41B H41D 109.4 . . ?
C42B C41B H41D 109.4 . . ?
H41C C41B H41D 108.0 . . ?
N1B C42B C37B 109.1(7) . . ?
N1B C42B C41B 109.7(7) . . ?
C37B C42B C41B 111.0(7) . . ?
N1B C42B H42B 109.0 . . ?
C37B C42B H42B 109.0 . . ?
C41B C42B H42B 109.0 . . ?
C01A N1A C42A 119.7(8) . . ?
C08A N2A C09A 120.4(8) . . ?
C15A N3A C14A 118.6(8) . . ?
C22A N4A C23A 117.3(8) . . ?
C29A N5A C28A 118.1(7) . . ?
C36A N6A C37A 116.8(7) . . ?
C01B N1B C42B 118.7(8) . . ?
C08B N2B C09B 118.2(8) . . ?
C15B N3B C14B 119.5(8) . . ?
C22B N4B C23B 118.1(8) . . ?
C29B N5B C28B 117.2(8) . . ?
C36B N6B C37B 118.4(8) . . ?
C03A O1A H1A 109.5 . . ?
C06A O2A H2A 109.5 . . ?
C17A O3A H3A 109.5 . . ?
C20A O4A H4A 109.5 . . ?
C03B O1B H1B 109.5 . . ?
C06B O2B H2B 109.5 . . ?
C17B O3B H3B 109.5 . . ?
C20B O4B H4B 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
N1A C01A C02A C03A 0.5(13) . . . . ?
N1A C01A C02A C07A 176.9(8) . . . . ?
C07A C02A C03A O1A -178.0(8) . . . . ?
C01A C02A C03A O1A -1.6(13) . . . . ?
C07A C02A C03A C04A 1.4(13) . . . . ?
C01A C02A C03A C04A 177.7(8) . . . . ?
O1A C03A C04A C05A 178.9(8) . . . . ?
C02A C03A C04A C05A -0.5(13) . . . . ?
C03A C04A C05A C06A 0.1(12) . . . . ?
C03A C04A C05A C08A -179.7(8) . . . . ?
C04A C05A C06A O2A 176.2(8) . . . . ?
C08A C05A C06A O2A -4.0(13) . . . . ?
C04A C05A C06A C07A -0.7(13) . . . . ?
C08A C05A C06A C07A 179.1(8) . . . . ?
O2A C06A C07A C02A -175.4(8) . . . . ?
C05A C06A C07A C02A 1.6(13) . . . . ?
C03A C02A C07A C06A -2.0(13) . . . . ?
C01A C02A C07A C06A -178.4(8) . . . . ?
C06A C05A C08A N2A 5.5(12) . . . . ?
C04A C05A C08A N2A -174.7(8) . . . . ?
N2A C09A C10A C11A -174.9(7) . . . . ?
C14A C09A C10A C11A -54.4(11) . . . . ?
C09A C10A C11A C12A 55.1(11) . . . . ?
C10A C11A C12A C13A -55.9(11) . . . . ?
C11A C12A C13A C14A 57.8(11) . . . . ?
C12A C13A C14A N3A -179.1(7) . . . . ?
C12A C13A C14A C09A -58.3(10) . . . . ?
N2A C09A C14A N3A -61.8(9) . . . . ?
C10A C09A C14A N3A 177.5(7) . . . . ?
N2A C09A C14A C13A 176.6(7) . . . . ?
C10A C09A C14A C13A 55.9(10) . . . . ?
N3A C15A C16A C17A 8.6(11) . . . . ?
N3A C15A C16A C21A -174.6(8) . . . . ?
C21A C16A C17A O3A 173.4(7) . . . . ?
C15A C16A C17A O3A -9.7(8) . . . . ?
C21A C16A C17A C18A -1.2(4) . . . . ?
C15A C16A C17A C18A 175.7(7) . . . . ?
O3A C17A C18A C19A -173.2(7) . . . . ?
C16A C17A C18A C19A 1.2(5) . . . . ?
C17A C18A C19A C20A 0.4(9) . . . . ?
C17A C18A C19A C22A 176.2(6) . . . . ?
C18A C19A C20A O4A -175.7(7) . . . . ?
C22A C19A C20A O4A 8.6(12) . . . . ?
C18A C19A C20A C21A -2.0(11) . . . . ?
C22A C19A C20A C21A -177.7(8) . . . . ?
C17A C16A C21A C20A -0.4(9) . . . . ?
C15A C16A C21A C20A -177.3(8) . . . . ?
C19A C20A C21A C16A 2.0(11) . . . . ?
O4A C20A C21A C16A 176.0(7) . . . . ?
C20A C19A C22A N4A -2.0(13) . . . . ?
C18A C19A C22A N4A -177.6(8) . . . . ?
N4A C23A C24A C25A -178.1(8) . . . . ?
C28A C23A C24A C25A -57.0(10) . . . . ?
C23A C24A C25A C26A 55.4(11) . . . . ?
C24A C25A C26A C27A -53.3(11) . . . . ?
C25A C26A C27A C28A 54.5(11) . . . . ?
C26A C27A C28A N5A -174.2(7) . . . . ?
C26A C27A C28A C23A -55.1(10) . . . . ?
N4A C23A C28A N5A -62.1(9) . . . . ?
C24A C23A C28A N5A 177.0(7) . . . . ?
N4A C23A C28A C27A 177.3(7) . . . . ?
C24A C23A C28A C27A 56.4(10) . . . . ?
N5A C29A C30A C35A -163.2(9) . . . . ?
N5A C29A C30A C31A 17.6(13) . . . . ?
C35A C30A C31A C32A 1.4(13) . . . . ?
C29A C30A C31A C32A -179.3(8) . . . . ?
C30A C31A C32A C33A -0.3(13) . . . . ?
C31A C32A C33A C34A 0.4(13) . . . . ?
C31A C32A C33A C36A 176.9(8) . . . . ?
C32A C33A C34A C35A -1.7(13) . . . . ?
C36A C33A C34A C35A -178.2(9) . . . . ?
C31A C30A C35A C34A -2.8(14) . . . . ?
C29A C30A C35A C34A 177.9(9) . . . . ?
C33A C34A C35A C30A 3.0(14) . . . . ?
C34A C33A C36A N6A 0.0(14) . . . . ?
C32A C33A C36A N6A -176.3(9) . . . . ?
N6A C37A C38A C39A -173.6(8) . . . . ?
C42A C37A C38A C39A -55.6(11) . . . . ?
C37A C38A C39A C40A 57.2(12) . . . . ?
C38A C39A C40A C41A -58.0(12) . . . . ?
C39A C40A C41A C42A 58.6(11) . . . . ?
C40A C41A C42A N1A -177.3(8) . . . . ?
C40A C41A C42A C37A -57.1(11) . . . . ?
N6A C37A C42A N1A -65.3(9) . . . . ?
C38A C37A C42A N1A 176.0(7) . . . . ?
N6A C37A C42A C41A 173.9(8) . . . . ?
C38A C37A C42A C41A 55.3(10) . . . . ?
N1B C01B C02B C03B 5.6(11) . . . . ?
N1B C01B C02B C07B -173.0(7) . . . . ?
C07B C02B C03B C04B 1.7(4) . . . . ?
C01B C02B C03B C04B -177.0(7) . . . . ?
C07B C02B C03B O1B -178.9(6) . . . . ?
C01B C02B C03B O1B 2.4(7) . . . . ?
O1B C03B C04B C05B 178.8(6) . . . . ?
C02B C03B C04B C05B -1.8(4) . . . . ?
C03B C04B C05B C06B 2.0(9) . . . . ?
C03B C04B C05B C08B -176.3(6) . . . . ?
C04B C05B C06B O2B 173.4(7) . . . . ?
C08B C05B C06B O2B -8.4(11) . . . . ?
C04B C05B C06B C07B -2.2(11) . . . . ?
C08B C05B C06B C07B 176.1(8) . . . . ?
O2B C06B C07B C02B -173.3(7) . . . . ?
C05B C06B C07B C02B 2.2(11) . . . . ?
C03B C02B C07B C06B -2.0(9) . . . . ?
C01B C02B C07B C06B 176.7(8) . . . . ?
C06B C05B C08B N2B 11.7(12) . . . . ?
C04B C05B C08B N2B -170.1(7) . . . . ?
N2B C09B C10B C11B -177.9(8) . . . . ?
C14B C09B C10B C11B -57.8(11) . . . . ?
C09B C10B C11B C12B 56.6(12) . . . . ?
C10B C11B C12B C13B -55.6(12) . . . . ?
C11B C12B C13B C14B 56.6(12) . . . . ?
N2B C09B C14B N3B -61.5(9) . . . . ?
C10B C09B C14B N3B 177.9(7) . . . . ?
N2B C09B C14B C13B 178.3(7) . . . . ?
C10B C09B C14B C13B 57.7(10) . . . . ?
C12B C13B C14B N3B -177.5(8) . . . . ?
C12B C13B C14B C09B -57.7(11) . . . . ?
N3B C15B C16B C17B 2.9(13) . . . . ?
N3B C15B C16B C21B -178.8(9) . . . . ?
C21B C16B C17B O3B 177.0(10) . . . . ?
C15B C16B C17B O3B -4.6(14) . . . . ?
C21B C16B C17B C18B -0.8(13) . . . . ?
C15B C16B C17B C18B 177.5(9) . . . . ?
O3B C17B C18B C19B -176.7(10) . . . . ?
C16B C17B C18B C19B 1.2(14) . . . . ?
C17B C18B C19B C20B -1.1(14) . . . . ?
C17B C18B C19B C22B 178.7(9) . . . . ?
C18B C19B C20B C21B 0.6(13) . . . . ?
C22B C19B C20B C21B -179.2(9) . . . . ?
C18B C19B C20B O4B 178.7(9) . . . . ?
C22B C19B C20B O4B -1.0(13) . . . . ?
O4B C20B C21B C16B -178.4(9) . . . . ?
C19B C20B C21B C16B -0.3(14) . . . . ?
C17B C16B C21B C20B 0.4(13) . . . . ?
C15B C16B C21B C20B -178.0(8) . . . . ?
C18B C19B C22B N4B -177.8(9) . . . . ?
C20B C19B C22B N4B 2.0(13) . . . . ?
N4B C23B C24B C25B -178.3(8) . . . . ?
C28B C23B C24B C25B -56.7(10) . . . . ?
C23B C24B C25B C26B 55.4(11) . . . . ?
C24B C25B C26B C27B -56.1(11) . . . . ?
C25B C26B C27B C28B 58.4(11) . . . . ?
C26B C27B C28B N5B -179.3(7) . . . . ?
C26B C27B C28B C23B -59.4(10) . . . . ?
N4B C23B C28B N5B -59.8(9) . . . . ?
C24B C23B C28B N5B 178.8(7) . . . . ?
N4B C23B C28B C27B 179.7(7) . . . . ?
C24B C23B C28B C27B 58.3(10) . . . . ?
N5B C29B C30B C35B 174.6(9) . . . . ?
N5B C29B C30B C31B -6.6(14) . . . . ?
C35B C30B C31B C32B -0.1(13) . . . . ?
C29B C30B C31B C32B -178.9(9) . . . . ?
C30B C31B C32B C33B 1.8(14) . . . . ?
C31B C32B C33B C34B -2.8(14) . . . . ?
C31B C32B C33B C36B 178.5(9) . . . . ?
C32B C33B C34B C35B 2.2(14) . . . . ?
C36B C33B C34B C35B -179.2(8) . . . . ?
C31B C30B C35B C34B -0.5(14) . . . . ?
C29B C30B C35B C34B 178.4(9) . . . . ?
C33B C34B C35B C30B -0.5(14) . . . . ?
C32B C33B C36B N6B -167.4(9) . . . . ?
C34B C33B C36B N6B 14.0(13) . . . . ?
N6B C37B C38B C39B -176.1(7) . . . . ?
C42B C37B C38B C39B -56.4(10) . . . . ?
C37B C38B C39B C40B 56.1(11) . . . . ?
C38B C39B C40B C41B -54.8(11) . . . . ?
C39B C40B C41B C42B 54.8(11) . . . . ?
N6B C37B C42B N1B -62.2(9) . . . . ?
C38B C37B C42B N1B 177.5(7) . . . . ?
N6B C37B C42B C41B 176.7(7) . . . . ?
C38B C37B C42B C41B 56.4(10) . . . . ?
C40B C41B C42B N1B -176.7(8) . . . . ?
C40B C41B C42B C37B -56.0(11) . . . . ?
C02A C01A N1A C42A -177.9(8) . . . . ?
C41A C42A N1A C01A -110.5(9) . . . . ?
C37A C42A N1A C01A 128.2(8) . . . . ?
C05A C08A N2A C09A -179.9(7) . . . . ?
C10A C09A N2A C08A -124.2(9) . . . . ?
C14A C09A N2A C08A 114.6(8) . . . . ?
C16A C15A N3A C14A -178.1(7) . . . . ?
C13A C14A N3A C15A -109.8(9) . . . . ?
C09A C14A N3A C15A 128.2(8) . . . . ?
C19A C22A N4A C23A 178.4(7) . . . . ?
C24A C23A N4A C22A -124.3(9) . . . . ?
C28A C23A N4A C22A 113.9(9) . . . . ?
C30A C29A N5A C28A -176.3(8) . . . . ?
C27A C28A N5A C29A -124.9(8) . . . . ?
C23A C28A N5A C29A 114.6(9) . . . . ?
C33A C36A N6A C37A -179.2(8) . . . . ?
C38A C37A N6A C36A -131.2(9) . . . . ?
C42A C37A N6A C36A 109.2(9) . . . . ?
C02B C01B N1B C42B 179.7(7) . . . . ?
C37B C42B N1B C01B 108.4(9) . . . . ?
C41B C42B N1B C01B -129.7(8) . . . . ?
C05B C08B N2B C09B -179.4(8) . . . . ?
C14B C09B N2B C08B 124.7(9) . . . . ?
C10B C09B N2B C08B -114.4(9) . . . . ?
C16B C15B N3B C14B -178.7(7) . . . . ?
C09B C14B N3B C15B 116.9(9) . . . . ?
C13B C14B N3B C15B -123.3(9) . . . . ?
C19B C22B N4B C23B -179.2(8) . . . . ?
C28B C23B N4B C22B 119.0(8) . . . . ?
C24B C23B N4B C22B -119.3(9) . . . . ?
C30B C29B N5B C28B 179.2(7) . . . . ?
C27B C28B N5B C29B -124.2(8) . . . . ?
C23B C28B N5B C29B 115.3(8) . . . . ?
C33B C36B N6B C37B -178.5(8) . . . . ?
C38B C37B N6B C36B -120.6(9) . . . . ?
C42B C37B N6B C36B 118.5(9) . . . . ?

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
O1A H1A N1A 0.84 1.90 2.636(10) 146.1 .
O2A H2A N2A 0.84 1.87 2.611(10) 146.8 .
O3A H3A N3A 0.84 1.82 2.525(12) 140.6 .
O4A H4A N4A 0.84 1.89 2.614(13) 143.2 .
O1B H1B N1B 0.84 1.87 2.610(10) 146.1 .
O2B H2B N2B 0.84 1.84 2.567(11) 143.2 .
O3B H3B N3B 0.84 1.90 2.628(11) 144.9 .
O4B H4B N4B 0.84 1.87 2.620(11) 147.2 .

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.046


# start Validation Reply Form
_vrf_THETM01_solid_solution_of_8_18_19 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: An inssuficient resolution of measurment was obtained 
despite the best possible crystal has been sought 
and utilised for the data collection. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_rac-9
_database_code_depnum_ccdc_archive 'CCDC 1821357'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C42 H48 N6 O3), 0.4(C H Cl3)'
_chemical_formula_sum            'C42.40 H48.40 Cl1.20 N6 O3'
_chemical_formula_weight         732.61

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.80470(10)
_cell_length_b                   43.1344(4)
_cell_length_c                   19.4077(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.9350(10)
_cell_angle_gamma                90
_cell_volume                     8197.13(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    71377
_cell_measurement_theta_min      2.4910
_cell_measurement_theta_max      76.4910

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             3114
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.296
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            124647
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.563
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_full        66.597
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14488
_reflns_number_gt                14182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+5.7567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14488
_refine_ls_number_parameters     1067
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C01B C 0.1548(2) 0.58733(5) 0.67146(10) 0.0380(4) Uani 1 1 d . . . . .
H01B H 0.0853 0.5999 0.6894 0.046 Uiso 1 1 calc R U . . .
C02B C 0.2864(2) 0.60147(5) 0.65842(10) 0.0378(4) Uani 1 1 d . . . . .
C03B C 0.3904(2) 0.58486(5) 0.62749(11) 0.0414(5) Uani 1 1 d . . . . .
H03B H 0.3753 0.5638 0.6128 0.050 Uiso 0.4 1 d R U P A 1
C04B C 0.5154(2) 0.59926(5) 0.61839(12) 0.0450(5) Uani 1 1 d . . . . .
H04B H 0.5856 0.5882 0.5969 0.054 Uiso 1 1 calc R U . . .
C05B C 0.5386(2) 0.62959(5) 0.64042(10) 0.0403(5) Uani 1 1 d . . . . .
C06B C 0.4351(2) 0.64606(5) 0.67131(11) 0.0406(5) Uani 1 1 d . . . . .
H06B H 0.4504 0.6670 0.6865 0.049 Uiso 0.6 1 d R U P B 2
C07B C 0.3105(2) 0.63187(5) 0.67969(11) 0.0415(5) Uani 1 1 d . . . . .
H07B H 0.2400 0.6431 0.7004 0.050 Uiso 1 1 calc R U . . .
C08B C 0.6722(2) 0.64431(5) 0.63070(11) 0.0426(5) Uani 1 1 d . . . . .
H08B H 0.7391 0.6336 0.6063 0.051 Uiso 1 1 calc R U . . .
C09B C 0.8291(2) 0.68556(5) 0.64132(10) 0.0381(4) Uani 1 1 d . . . . .
H09B H 0.8840 0.6714 0.6129 0.046 Uiso 1 1 calc R U . . .
C10B C 0.9067(2) 0.69209(6) 0.70989(11) 0.0457(5) Uani 1 1 d . . . . .
H10C H 0.9308 0.6722 0.7328 0.055 Uiso 1 1 calc R U . . .
H10D H 0.8469 0.7038 0.7403 0.055 Uiso 1 1 calc R U . . .
C11B C 1.0369(2) 0.71073(6) 0.70024(12) 0.0510(6) Uani 1 1 d . . . . .
H11C H 1.0802 0.7159 0.7460 0.061 Uiso 1 1 calc R U . . .
H11D H 1.1021 0.6980 0.6752 0.061 Uiso 1 1 calc R U . . .
C12B C 1.0066(2) 0.74031(6) 0.66026(13) 0.0534(6) Uani 1 1 d . . . . .
H12C H 1.0933 0.7511 0.6520 0.064 Uiso 1 1 calc R U . . .
H12D H 0.9503 0.7542 0.6879 0.064 Uiso 1 1 calc R U . . .
C13B C 0.9308(2) 0.73344(5) 0.59137(12) 0.0466(5) Uani 1 1 d . . . . .
H13C H 0.9904 0.7211 0.5621 0.056 Uiso 1 1 calc R U . . .
H13D H 0.9089 0.7532 0.5672 0.056 Uiso 1 1 calc R U . . .
C14B C 0.7991(2) 0.71555(5) 0.60168(10) 0.0382(4) Uani 1 1 d . . . . .
H14B H 0.7356 0.7287 0.6279 0.046 Uiso 1 1 calc R U . . .
C15B C 0.6288(2) 0.72072(5) 0.51164(11) 0.0446(5) Uani 1 1 d . . . . .
H15B H 0.5949 0.7379 0.5362 0.054 Uiso 1 1 calc R U . . .
C16B C 0.5573(2) 0.71105(5) 0.44691(11) 0.0469(5) Uani 1 1 d D U . . .
C19B C 0.4150(2) 0.69093(6) 0.32663(11) 0.0495(5) Uani 1 1 d D U . . .
C17B C 0.5812(3) 0.68044(8) 0.42095(15) 0.0506(7) Uani 0.8 1 d D U P C 3
H17B H 0.6433 0.6667 0.4457 0.061 Uiso 0.4 1 d R U P C 3
C18B C 0.5098(3) 0.67060(8) 0.36123(15) 0.0522(7) Uani 0.8 1 d D U P C 3
H18B H 0.5244 0.6504 0.3436 0.063 Uiso 0.8 1 calc R U P C 3
C20B C 0.4014(3) 0.71990(7) 0.34986(15) 0.0479(7) Uani 0.8 1 d D U P C 3
H20B H 0.3444 0.7342 0.3237 0.058 Uiso 0.4 1 d R U P C 3
C21B C 0.4701(3) 0.73001(6) 0.40914(15) 0.0468(7) Uani 0.8 1 d D U P C 3
H21B H 0.4568 0.7507 0.4243 0.056 Uiso 0.8 1 calc R U P C 3
O2B O 0.6632(5) 0.66121(10) 0.4517(2) 0.0562(12) Uani 0.4 1 d . U P D 4
H2B H 0.7068 0.6718 0.4818 0.067 Uiso 0.4 1 d R U P D 4
O2B' O 0.3248(5) 0.73679(10) 0.3154(2) 0.0670(12) Uani 0.4 1 d D U P E 4
H2B' H 0.2876 0.7270 0.2822 0.080 Uiso 0.4 1 d R U P E 4
C17C C 0.6124(12) 0.6930(2) 0.4034(5) 0.0528(14) Uani 0.2 1 d D U P C 5
C18C C 0.5408(9) 0.6851(3) 0.3451(6) 0.0528(14) Uani 0.2 1 d D U P C 5
H18C H 0.5897 0.6734 0.3129 0.063 Uiso 0.2 1 calc R U P C 5
C20C C 0.3548(13) 0.7150(3) 0.3698(6) 0.0528(14) Uani 0.2 1 d D U P C 5
H20C H 0.2703 0.7243 0.3552 0.063 Uiso 0.2 1 calc R U P C 5
C21C C 0.4217(10) 0.7243(3) 0.4325(6) 0.0528(14) Uani 0.2 1 d D U P C 5
H21C H 0.3812 0.7383 0.4633 0.063 Uiso 0.2 1 calc R U P C 5
O2C O 0.7220(7) 0.6813(2) 0.4236(4) 0.052(2) Uani 0.2 1 d . U P C 5
H2C H 0.7428 0.6875 0.4638 0.062 Uiso 0.2 1 calc R U P C 5
C22B C 0.3406(2) 0.67868(6) 0.26448(11) 0.0491(5) Uani 1 1 d . U . . .
H22B H 0.3689 0.6593 0.2468 0.059 Uiso 1 1 calc R U . . .
C23B C 0.1793(2) 0.67665(5) 0.17311(10) 0.0435(5) Uani 1 1 d . . . . .
H23B H 0.2406 0.6595 0.1591 0.052 Uiso 1 1 calc R U . . .
C24B C 0.1622(3) 0.69986(6) 0.11379(12) 0.0540(6) Uani 1 1 d . . . . .
H24C H 0.1066 0.7176 0.1285 0.065 Uiso 1 1 calc R U . . .
H24D H 0.2530 0.7079 0.1025 0.065 Uiso 1 1 calc R U . . .
C25B C 0.0935(3) 0.68514(6) 0.04973(11) 0.0513(6) Uani 1 1 d . . . . .
H25C H 0.0789 0.7011 0.0134 0.062 Uiso 1 1 calc R U . . .
H25D H 0.1539 0.6689 0.0319 0.062 Uiso 1 1 calc R U . . .
C26B C -0.0425(3) 0.67084(7) 0.06582(12) 0.0555(6) Uani 1 1 d . . . . .
H26C H -0.0818 0.6601 0.0243 0.067 Uiso 1 1 calc R U . . .
H26D H -0.1066 0.6874 0.0782 0.067 Uiso 1 1 calc R U . . .
C27B C -0.0257(2) 0.64773(6) 0.12539(11) 0.0485(5) Uani 1 1 d . . . . .
H27C H 0.0312 0.6301 0.1113 0.058 Uiso 1 1 calc R U . . .
H27D H -0.1164 0.6395 0.1363 0.058 Uiso 1 1 calc R U . . .
C28B C 0.0412(2) 0.66299(5) 0.18980(10) 0.0426(5) Uani 1 1 d . . . . .
H28B H -0.0193 0.6799 0.2057 0.051 Uiso 1 1 calc R U . . .
C29B C -0.0185(2) 0.64098(5) 0.29448(10) 0.0418(5) Uani 1 1 d . . . . .
H29B H -0.0840 0.6572 0.2957 0.050 Uiso 1 1 calc R U . . .
C30B C -0.0119(2) 0.61819(5) 0.35023(10) 0.0402(4) Uani 1 1 d . . . . .
C31B C 0.0882(2) 0.59491(5) 0.35422(10) 0.0407(5) Uani 1 1 d . . . . .
H31B H 0.1557 0.5939 0.3202 0.049 Uiso 0.3 1 d R U P F 6
C32B C 0.0893(2) 0.57329(5) 0.40745(10) 0.0414(5) Uani 1 1 d . . . . .
H32B H 0.1576 0.5576 0.4101 0.050 Uiso 1 1 calc R U . . .
C33B C -0.0088(2) 0.57438(5) 0.45694(10) 0.0402(4) Uani 1 1 d . . . . .
C34B C -0.1071(2) 0.59778(5) 0.45328(11) 0.0443(5) Uani 1 1 d . . . . .
H34B H -0.1744 0.5989 0.4874 0.053 Uiso 0.7 1 d R U P G 7
C35B C -0.1080(2) 0.61920(5) 0.40064(11) 0.0444(5) Uani 1 1 d . . . . .
H35B H -0.1756 0.6350 0.3987 0.053 Uiso 1 1 calc R U . . .
C36B C -0.0044(2) 0.55136(5) 0.51302(10) 0.0413(5) Uani 1 1 d . . . . .
H36B H 0.0646 0.5359 0.5144 0.050 Uiso 1 1 calc R U . . .
C37B C -0.0719(2) 0.52986(5) 0.61689(10) 0.0386(4) Uani 1 1 d . . . . .
H37B H -0.0121 0.5124 0.6033 0.046 Uiso 1 1 calc R U . . .
C38B C -0.2105(2) 0.51726(5) 0.63632(11) 0.0458(5) Uani 1 1 d . . . . .
H38C H -0.2503 0.5046 0.5977 0.055 Uiso 1 1 calc R U . . .
H38D H -0.2731 0.5348 0.6438 0.055 Uiso 1 1 calc R U . . .
C39B C -0.1984(2) 0.49741(5) 0.70162(12) 0.0479(5) Uani 1 1 d . . . . .
H39C H -0.2909 0.4913 0.7147 0.057 Uiso 1 1 calc R U . . .
H39D H -0.1468 0.4783 0.6921 0.057 Uiso 1 1 calc R U . . .
C40B C -0.1270(2) 0.51459(5) 0.76112(11) 0.0406(5) Uani 1 1 d . . . . .
H40C H -0.1153 0.5006 0.8014 0.049 Uiso 1 1 calc R U . . .
H40D H -0.1838 0.5324 0.7744 0.049 Uiso 1 1 calc R U . . .
C41B C 0.0124(2) 0.52627(5) 0.74111(10) 0.0367(4) Uani 1 1 d . . . . .
H41C H 0.0567 0.5379 0.7801 0.044 Uiso 1 1 calc R U . . .
H41D H 0.0714 0.5084 0.7307 0.044 Uiso 1 1 calc R U . . .
C42B C -0.00378(19) 0.54728(4) 0.67810(10) 0.0347(4) Uani 1 1 d . . . . .
H42B H -0.0625 0.5653 0.6896 0.042 Uiso 1 1 calc R U . . .
C01A C 0.5207(2) 0.69669(6) 0.99759(12) 0.0515(6) Uani 1 1 d . . . . .
H01A H 0.5833 0.7133 1.0055 0.062 Uiso 1 1 calc R U . . .
C02A C 0.5178(2) 0.67122(6) 1.04806(11) 0.0512(6) Uani 1 1 d . . . . .
C03A C 0.4409(3) 0.64470(7) 1.03368(13) 0.0639(7) Uani 1 1 d . . . . .
H03A H 0.3888 0.6429 0.9906 0.077 Uiso 0.7 1 d R U P H 8
C04A C 0.4390(3) 0.62111(7) 1.08104(13) 0.0663(7) Uani 1 1 d . . . I 1
H04A H 0.3859 0.6031 1.0706 0.080 Uiso 1 1 calc R U . . .
C05A C 0.5130(2) 0.62289(6) 1.14419(11) 0.0505(5) Uani 1 1 d . . . . .
C06A C 0.5913(2) 0.64927(6) 1.15871(11) 0.0470(5) Uani 1 1 d . . . . .
H06A H 0.6437 0.6509 1.2017 0.056 Uiso 0.3 1 d R U P J 9
C07A C 0.5934(2) 0.67322(6) 1.11082(11) 0.0489(5) Uani 1 1 d . . . . .
H07A H 0.6470 0.6912 1.1209 0.059 Uiso 1 1 calc R U . . .
C08A C 0.5057(2) 0.59753(6) 1.19363(11) 0.0496(5) Uani 1 1 d . . . . .
H08A H 0.4541 0.5797 1.1804 0.060 Uiso 1 1 calc R U . . .
C09A C 0.5532(2) 0.57045(5) 1.29634(10) 0.0400(4) Uani 1 1 d . . . . .
H09A H 0.4848 0.5561 1.2734 0.048 Uiso 1 1 calc R U . . .
C10A C 0.5065(2) 0.57864(6) 1.36794(11) 0.0442(5) Uani 1 1 d . . . . .
H10A H 0.4174 0.5895 1.3635 0.053 Uiso 1 1 calc R U . . .
H10B H 0.5736 0.5928 1.3912 0.053 Uiso 1 1 calc R U . . .
C11A C 0.4925(2) 0.54937(6) 1.41138(11) 0.0497(5) Uani 1 1 d . . . . .
H11A H 0.4673 0.5553 1.4584 0.060 Uiso 1 1 calc R U . . .
H11B H 0.4182 0.5363 1.3906 0.060 Uiso 1 1 calc R U . . .
C12A C 0.6241(2) 0.53074(6) 1.41625(11) 0.0504(5) Uani 1 1 d . . . . .
H12A H 0.6081 0.5109 1.4401 0.061 Uiso 1 1 calc R U . . .
H12B H 0.6945 0.5424 1.4439 0.061 Uiso 1 1 calc R U . . .
C13A C 0.6764(3) 0.52407(5) 1.34459(12) 0.0500(5) Uani 1 1 d . . . . .
H13A H 0.7660 0.5135 1.3497 0.060 Uiso 1 1 calc R U . . .
H13B H 0.6119 0.5100 1.3192 0.060 Uiso 1 1 calc R U . . .
C14A C 0.6914(2) 0.55402(5) 1.30330(10) 0.0392(4) Uani 1 1 d . . . . .
H14A H 0.7587 0.5679 1.3286 0.047 Uiso 1 1 calc R U . . .
C15A C 0.8569(2) 0.55723(5) 1.22237(11) 0.0406(5) Uani 1 1 d . . . . .
H15A H 0.9065 0.5682 1.2579 0.049 Uiso 1 1 calc R U . . .
C16A C 0.9221(2) 0.55274(5) 1.15636(11) 0.0409(5) Uani 1 1 d . . . . .
C17A C 0.8478(2) 0.54424(5) 1.09617(12) 0.0483(5) Uani 1 1 d D . . . .
H17A H 0.7506 0.5417 1.0965 0.058 Uiso 0.8 1 d R U P K 10
C18A C 0.9143(2) 0.53952(6) 1.03570(12) 0.0508(5) Uani 1 1 d . . . . .
H18A H 0.8629 0.5340 0.9947 0.061 Uiso 1 1 calc R U . . .
C19A C 1.0560(2) 0.54272(5) 1.03447(11) 0.0429(5) Uani 1 1 d . . . . .
C20A C 1.1295(2) 0.55148(5) 1.09473(11) 0.0438(5) Uani 1 1 d . . . . .
H20A H 1.2270 0.5536 1.0948 0.053 Uiso 0.2 1 d R U P L 11
C21A C 1.0614(2) 0.55702(5) 1.15455(11) 0.0457(5) Uani 1 1 d . . . . .
H21A H 1.1116 0.5639 1.1949 0.055 Uiso 1 1 calc R U . . .
C22A C 1.1262(2) 0.53689(5) 0.97079(11) 0.0446(5) Uani 1 1 d . . . . .
H22A H 1.0743 0.5310 0.9302 0.054 Uiso 1 1 calc R U . . .
C23A C 1.3182(2) 0.53488(5) 0.90289(10) 0.0398(5) Uani 1 1 d . . . . .
H23A H 1.2561 0.5219 0.8722 0.048 Uiso 1 1 calc R U . . .
C24A C 1.4554(2) 0.51828(5) 0.91427(11) 0.0456(5) Uani 1 1 d . . . . .
H24A H 1.5159 0.5306 0.9463 0.055 Uiso 1 1 calc R U . . .
H24B H 1.4408 0.4978 0.9356 0.055 Uiso 1 1 calc R U . . .
C25A C 1.5238(2) 0.51398(6) 0.84602(12) 0.0502(6) Uani 1 1 d . . . . .
H25A H 1.6134 0.5037 0.8545 0.060 Uiso 1 1 calc R U . . .
H25B H 1.4663 0.5005 0.8152 0.060 Uiso 1 1 calc R U . . .
C26A C 1.5439(2) 0.54519(6) 0.81129(12) 0.0521(6) Uani 1 1 d . . . . .
H26A H 1.5831 0.5419 0.7659 0.063 Uiso 1 1 calc R U . . .
H26B H 1.6094 0.5578 0.8399 0.063 Uiso 1 1 calc R U . . .
C27A C 1.4091(2) 0.56268(6) 0.80137(11) 0.0446(5) Uani 1 1 d . . . . .
H27A H 1.3480 0.5513 0.7680 0.054 Uiso 1 1 calc R U . . .
H27B H 1.4267 0.5834 0.7817 0.054 Uiso 1 1 calc R U . . .
C28A C 1.3378(2) 0.56656(5) 0.86904(10) 0.0384(4) Uani 1 1 d . . . . .
H28A H 1.3933 0.5803 0.9010 0.046 Uiso 1 1 calc R U . . .
C29A C 1.1818(2) 0.60752(5) 0.87356(10) 0.0403(5) Uani 1 1 d . . . . .
H29A H 1.2550 0.6189 0.8952 0.048 Uiso 1 1 calc R U . . .
C30A C 1.0470(2) 0.62245(5) 0.86351(10) 0.0384(4) Uani 1 1 d . . . . .
C31A C 0.9331(2) 0.60594(5) 0.83770(12) 0.0440(5) Uani 1 1 d D . . . .
H31A H 0.9417 0.5852 0.8263 0.053 Uiso 0.85 1 d R U P M 12
C32A C 0.8079(2) 0.62024(5) 0.82919(12) 0.0443(5) Uani 1 1 d . . . . .
H32A H 0.7313 0.6088 0.8112 0.053 Uiso 1 1 calc R U . . .
C33A C 0.7922(2) 0.65142(5) 0.84674(10) 0.0376(4) Uani 1 1 d . . . . .
C34A C 0.9062(2) 0.66795(5) 0.87294(10) 0.0395(5) Uani 1 1 d . . . . .
H34A H 0.8970 0.6894 0.8854 0.047 Uiso 0.15 1 d R U P N 13
C35A C 1.0323(2) 0.65337(5) 0.88118(10) 0.0425(5) Uani 1 1 d . . . . .
H35A H 1.1093 0.6647 0.8991 0.051 Uiso 1 1 calc R U . . .
C36A C 0.6601(2) 0.66649(5) 0.83399(10) 0.0392(4) Uani 1 1 d . . . . .
H36A H 0.5841 0.6544 0.8178 0.047 Uiso 1 1 calc R U . . .
C37A C 0.5087(2) 0.70878(5) 0.82828(10) 0.0371(4) Uani 1 1 d . . . . .
H37A H 0.4455 0.6921 0.8105 0.045 Uiso 1 1 calc R U . . .
C38A C 0.5185(2) 0.73379(5) 0.77278(12) 0.0464(5) Uani 1 1 d . . . . .
H38A H 0.5846 0.7499 0.7889 0.056 Uiso 1 1 calc R U . . .
H38B H 0.5519 0.7244 0.7302 0.056 Uiso 1 1 calc R U . . .
C39A C 0.3791(2) 0.74862(6) 0.75704(13) 0.0508(6) Uani 1 1 d . . . . .
H39A H 0.3882 0.7655 0.7231 0.061 Uiso 1 1 calc R U . . .
H39B H 0.3158 0.7329 0.7363 0.061 Uiso 1 1 calc R U . . .
C40A C 0.3201(3) 0.76157(6) 0.82188(15) 0.0634(7) Uani 1 1 d . . . . .
H40A H 0.2271 0.7696 0.8106 0.076 Uiso 1 1 calc R U . . .
H40B H 0.3773 0.7791 0.8393 0.076 Uiso 1 1 calc R U . . .
C41A C 0.3138(3) 0.73693(6) 0.87806(13) 0.0597(7) Uani 1 1 d . . . . .
H41A H 0.2482 0.7206 0.8627 0.072 Uiso 1 1 calc R U . . .
H41B H 0.2805 0.7465 0.9204 0.072 Uiso 1 1 calc R U . . .
C42A C 0.4540(2) 0.72224(5) 0.89443(11) 0.0468(5) Uani 1 1 d . . . . .
H42A H 0.5188 0.7382 0.9141 0.056 Uiso 1 1 calc R U . . .
N1B N 0.12973(16) 0.55883(4) 0.65966(8) 0.0355(4) Uani 1 1 d . . . . .
N2B N 0.69868(17) 0.67105(4) 0.65449(9) 0.0426(4) Uani 1 1 d . . . . .
N3B N 0.73307(19) 0.70693(5) 0.53531(9) 0.0488(5) Uani 1 1 d . . . . .
N4B N 0.2424(2) 0.69227(4) 0.23352(10) 0.0542(5) Uani 1 1 d . . . . .
N5B N 0.06029(18) 0.63992(4) 0.24438(8) 0.0406(4) Uani 1 1 d . . . . .
N6B N -0.09067(18) 0.55167(4) 0.55962(9) 0.0416(4) Uani 1 1 d . . . . .
N1A N 0.4412(2) 0.69704(5) 0.94360(9) 0.0508(5) Uani 1 1 d . . . . .
N2A N 0.56482(17) 0.59817(4) 1.25355(9) 0.0421(4) Uani 1 1 d . . . . .
N3A N 0.73968(18) 0.54740(4) 1.23472(9) 0.0408(4) Uani 1 1 d . . . . .
N4A N 1.25545(18) 0.53956(4) 0.96889(9) 0.0446(4) Uani 1 1 d . . . . .
N5A N 1.20286(17) 0.58015(4) 0.85441(9) 0.0389(4) Uani 1 1 d . . . . .
N6A N 0.64385(17) 0.69536(4) 0.84393(9) 0.0392(4) Uani 1 1 d . . . . .
O1B O 0.3721(2) 0.55614(5) 0.61052(13) 0.0448(6) Uani 0.6 1 d . . P O 14
H1B H 0.2923 0.5508 0.6190 0.054 Uiso 0.6 1 calc R U P O 14
O1B' O 0.4535(4) 0.67308(10) 0.6898(2) 0.0592(11) Uani 0.4 1 d . . P P 15
H1B' H 0.5333 0.6785 0.6816 0.071 Uiso 0.4 1 calc R U P P 15
O3B O 0.1787(2) 0.59307(5) 0.30587(10) 0.0428(5) Uani 0.7 1 d . . P Q 16
H3B H 0.1654 0.6076 0.2774 0.051 Uiso 0.7 1 calc R U P Q 16
O3B' O -0.1936(5) 0.59876(13) 0.5014(3) 0.0537(13) Uani 0.3 1 d . . P R 17
H3B' H -0.1783 0.5840 0.5291 0.064 Uiso 0.3 1 calc R U P R 17
O1A O 0.3796(5) 0.64674(13) 0.9763(2) 0.0485(5) Uani 0.3 1 d . . P I 18
H1A H 0.3990 0.6637 0.9579 0.058 Uiso 0.3 1 calc R U P I 18
O1A' O 0.6615(2) 0.65082(5) 1.21693(11) 0.0485(5) Uani 0.7 1 d . . P S 19
H1A' H 0.6493 0.6346 1.2398 0.058 Uiso 0.7 1 calc R U P S 19
O2A O 0.7242(6) 0.5387(2) 1.1035(5) 0.067(3) Uani 0.2 1 d D . P T 20
H2A H 0.7045 0.5432 1.1440 0.080 Uiso 0.2 1 calc R U P T 20
O2A' O 1.26360(19) 0.55326(5) 1.09590(10) 0.0517(5) Uani 0.8 1 d . . P U 21
H2A' H 1.2905 0.5494 1.0564 0.062 Uiso 0.8 1 calc R U P U 21
O3A O 0.9472(12) 0.57744(18) 0.8275(7) 0.065(3) Uani 0.15 1 d D . P V 22
H3A H 1.0188 0.5712 0.8488 0.078 Uiso 0.15 1 calc R U P V 22
O3A' O 0.89576(18) 0.69753(4) 0.88968(9) 0.0473(4) Uani 0.85 1 d . . P W 23
H3A' H 0.8147 0.7034 0.8823 0.057 Uiso 0.85 1 calc R U P W 23
C010 C 0.2397(6) 0.67927(13) 0.4800(3) 0.0331(10) Uani 0.45 1 d D . P X 24
H010 H 0.3093 0.6830 0.4479 0.040 Uiso 0.45 1 d R U P X 24
Cl11 Cl 0.28193(19) 0.70115(5) 0.55477(9) 0.0451(4) Uani 0.45 1 d D . P X 24
Cl12 Cl 0.0827(3) 0.69109(6) 0.44006(16) 0.0780(10) Uani 0.45 1 d D . P X 24
Cl13 Cl 0.2390(2) 0.63945(4) 0.49675(10) 0.0701(5) Uani 0.45 1 d D . P X 24
C020 C 0.230(2) 0.6807(4) 0.4862(10) 0.0916(10) Uiso 0.25 1 d D U P Y 25
H020 H 0.3082 0.6772 0.4592 0.110 Uiso 0.25 1 d R U P Y 25
Cl21 Cl 0.1873(5) 0.64699(11) 0.5152(3) 0.0916(10) Uiso 0.25 1 d D U P Y 25
Cl22 Cl 0.1096(8) 0.69753(18) 0.4333(4) 0.0916(10) Uiso 0.25 1 d D U P Y 25
Cl23 Cl 0.2790(8) 0.70906(16) 0.5503(4) 0.0916(10) Uiso 0.25 1 d D U P Y 25
C030 C 0.176(3) 0.6638(7) 0.5273(16) 0.0916(10) Uiso 0.05 1 d D U P Z 26
H030 H 0.1273 0.6492 0.5579 0.110 Uiso 0.05 1 calc R U P Z 26
Cl31 Cl 0.301(2) 0.6432(5) 0.4858(12) 0.0916(10) Uiso 0.05 1 d D U P Z 26
Cl32 Cl 0.0608(19) 0.6782(5) 0.4672(11) 0.0916(10) Uiso 0.05 1 d D U P Z 26
Cl33 Cl 0.248(2) 0.6934(5) 0.5777(10) 0.0916(10) Uiso 0.05 1 d D U P Z 26
C040 C 0.180(3) 0.6679(8) 0.4858(15) 0.0916(10) Uiso 0.05 1 d D U P A 27
H040 H 0.2329 0.6544 0.4582 0.110 Uiso 0.05 1 d R U P A 27
Cl41 Cl 0.0819(19) 0.6473(4) 0.5408(9) 0.0916(10) Uiso 0.05 1 d D U P A 27
Cl42 Cl 0.071(3) 0.6872(7) 0.4272(12) 0.0916(10) Uiso 0.05 1 d D U P A 27
Cl43 Cl 0.288(2) 0.6917(5) 0.5359(12) 0.0916(10) Uiso 0.05 1 d D U P A 27


_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
C01B N1B 1.272(3) . ?
C01B C02B 1.462(3) . ?
C01B H01B 0.9500 . ?
C02B C07B 1.391(3) . ?
C02B C03B 1.405(3) . ?
C03B O1B 1.292(3) . ?
C03B C04B 1.393(3) . ?
C03B H03B 0.9602 . ?
C04B C05B 1.392(3) . ?
C04B H04B 0.9500 . ?
C05B C06B 1.399(3) . ?
C05B C08B 1.477(3) . ?
C06B O1B' 1.230(5) . ?
C06B C07B 1.384(3) . ?
C06B H06B 0.9602 . ?
C07B H07B 0.9500 . ?
C08B N2B 1.265(3) . ?
C08B H08B 0.9500 . ?
C09B N2B 1.458(2) . ?
C09B C10B 1.525(3) . ?
C09B C14B 1.526(3) . ?
C09B H09B 1.0000 . ?
C10B C11B 1.529(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.515(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.525(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.526(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B N3B 1.460(3) . ?
C14B H14B 1.0000 . ?
C15B N3B 1.250(3) . ?
C15B C16B 1.467(3) . ?
C15B H15B 0.9500 . ?
C16B C17C 1.287(9) . ?
C16B C21B 1.368(4) . ?
C16B C17B 1.437(4) . ?
C16B C21C 1.461(8) . ?
C19B C18C 1.292(8) . ?
C19B C20B 1.338(4) . ?
C19B C18B 1.422(4) . ?
C19B C22B 1.475(3) . ?
C19B C20C 1.476(9) . ?
C17B C18B 1.389(4) . ?
C17B H17B 0.9600 . ?
C18B H18B 0.9500 . ?
C20B C21B 1.374(4) . ?
C20B H20B 0.9602 . ?
C21B H21B 0.9500 . ?
O2B H2B 0.8401 . ?
O2B' H2B' 0.8399 . ?
C17C O2C 1.233(13) . ?
C17C C18C 1.346(9) . ?
C18C H18C 0.9500 . ?
C20C C21C 1.411(9) . ?
C20C H20C 0.9500 . ?
C21C H21C 0.9500 . ?
O2C H2C 0.8400 . ?
C22B N4B 1.255(3) . ?
C22B H22B 0.9500 . ?
C23B N4B 1.462(3) . ?
C23B C28B 1.527(3) . ?
C23B C24B 1.528(3) . ?
C23B H23B 1.0000 . ?
C24B C25B 1.522(3) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.516(3) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.529(3) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.530(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B N5B 1.458(3) . ?
C28B H28B 1.0000 . ?
C29B N5B 1.273(3) . ?
C29B C30B 1.461(3) . ?
C29B H29B 0.9500 . ?
C30B C35B 1.394(3) . ?
C30B C31B 1.403(3) . ?
C31B O3B 1.326(3) . ?
C31B C32B 1.392(3) . ?
C31B H31B 0.9600 . ?
C32B C33B 1.395(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.395(3) . ?
C33B C36B 1.472(3) . ?
C34B O3B' 1.294(5) . ?
C34B C35B 1.377(3) . ?
C34B H34B 0.9602 . ?
C35B H35B 0.9500 . ?
C36B N6B 1.269(3) . ?
C36B H36B 0.9500 . ?
C37B N6B 1.461(3) . ?
C37B C38B 1.529(3) . ?
C37B C42B 1.530(3) . ?
C37B H37B 1.0000 . ?
C38B C39B 1.529(3) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.514(3) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.525(3) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.524(3) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B N1B 1.462(2) . ?
C42B H42B 1.0000 . ?
C01A N1A 1.273(3) . ?
C01A C02A 1.473(3) . ?
C01A H01A 0.9500 . ?
C02A C03A 1.391(4) . ?
C02A C07A 1.396(3) . ?
C03A O1A 1.240(5) . ?
C03A C04A 1.372(4) . ?
C03A H03A 0.9599 . ?
C04A C05A 1.395(3) . ?
C04A H04A 0.9500 . ?
C05A C06A 1.393(4) . ?
C05A C08A 1.459(3) . ?
C06A O1A' 1.295(3) . ?
C06A C07A 1.391(3) . ?
C06A H06A 0.9605 . ?
C07A H07A 0.9500 . ?
C08A N2A 1.273(3) . ?
C08A H08A 0.9500 . ?
C09A N2A 1.464(3) . ?
C09A C10A 1.527(3) . ?
C09A C14A 1.529(3) . ?
C09A H09A 1.0000 . ?
C10A C11A 1.528(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.519(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.534(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.531(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A N3A 1.463(2) . ?
C14A H14A 1.0000 . ?
C15A N3A 1.260(3) . ?
C15A C16A 1.473(3) . ?
C15A H15A 0.9500 . ?
C16A C21A 1.381(3) . ?
C16A C17A 1.394(3) . ?
C17A O2A 1.250(6) . ?
C17A C18A 1.386(3) . ?
C17A H17A 0.9601 . ?
C18A C19A 1.398(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.394(3) . ?
C19A C22A 1.467(3) . ?
C20A O2A' 1.316(3) . ?
C20A C21A 1.389(3) . ?
C20A H20A 0.9604 . ?
C21A H21A 0.9500 . ?
C22A N4A 1.275(3) . ?
C22A H22A 0.9500 . ?
C23A N4A 1.463(2) . ?
C23A C24A 1.530(3) . ?
C23A C28A 1.533(3) . ?
C23A H23A 1.0000 . ?
C24A C25A 1.526(3) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.523(3) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.525(3) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.528(3) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A N5A 1.462(2) . ?
C28A H28A 1.0000 . ?
C29A N5A 1.258(3) . ?
C29A C30A 1.474(3) . ?
C29A H29A 0.9500 . ?
C30A C35A 1.387(3) . ?
C30A C31A 1.396(3) . ?
C31A O3A 1.254(7) . ?
C31A C32A 1.376(3) . ?
C31A H31A 0.9263 . ?
C32A C33A 1.398(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.399(3) . ?
C33A C36A 1.459(3) . ?
C34A O3A' 1.322(3) . ?
C34A C35A 1.389(3) . ?
C34A H34A 0.9599 . ?
C35A H35A 0.9500 . ?
C36A N6A 1.272(3) . ?
C36A H36A 0.9500 . ?
C37A N6A 1.464(2) . ?
C37A C42A 1.531(3) . ?
C37A C38A 1.531(3) . ?
C37A H37A 1.0000 . ?
C38A C39A 1.525(3) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.518(4) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.526(4) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.532(3) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A N1A 1.456(3) . ?
C42A H42A 1.0000 . ?
O1B H1B 0.8400 . ?
O1B' H1B' 0.8400 . ?
O3B H3B 0.8400 . ?
O3B' H3B' 0.8400 . ?
O1A H1A 0.8400 . ?
O1A' H1A' 0.8400 . ?
O2A H2A 0.8400 . ?
O2A' H2A' 0.8400 . ?
O3A H3A 0.8400 . ?
O3A' H3A' 0.8400 . ?
C010 Cl13 1.748(6) . ?
C010 Cl12 1.762(6) . ?
C010 Cl11 1.763(5) . ?
C010 H010 0.9602 . ?
C020 Cl21 1.621(17) . ?
C020 Cl22 1.690(17) . ?
C020 Cl23 1.795(17) . ?
C020 H020 0.9599 . ?
C030 Cl32 1.70(2) . ?
C030 Cl33 1.74(2) . ?
C030 Cl31 1.75(2) . ?
C030 H030 1.0000 . ?
C040 Cl41 1.72(2) . ?
C040 Cl42 1.73(2) . ?
C040 Cl43 1.74(2) . ?
C040 H040 0.9600 . ?

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
N1B C01B C02B 122.43(19) . . ?
N1B C01B H01B 118.8 . . ?
C02B C01B H01B 118.8 . . ?
C07B C02B C03B 119.46(19) . . ?
C07B C02B C01B 118.67(19) . . ?
C03B C02B C01B 121.83(19) . . ?
O1B C03B C04B 120.4(2) . . ?
O1B C03B C02B 120.2(2) . . ?
C04B C03B C02B 119.3(2) . . ?
C04B C03B H03B 120.4 . . ?
C02B C03B H03B 120.3 . . ?
C05B C04B C03B 120.7(2) . . ?
C05B C04B H04B 119.6 . . ?
C03B C04B H04B 119.6 . . ?
C04B C05B C06B 119.90(19) . . ?
C04B C05B C08B 119.8(2) . . ?
C06B C05B C08B 120.29(19) . . ?
O1B' C06B C07B 120.1(3) . . ?
O1B' C06B C05B 120.5(3) . . ?
C07B C06B C05B 119.4(2) . . ?
C07B C06B H06B 120.4 . . ?
C05B C06B H06B 120.3 . . ?
C06B C07B C02B 121.3(2) . . ?
C06B C07B H07B 119.4 . . ?
C02B C07B H07B 119.4 . . ?
N2B C08B C05B 120.8(2) . . ?
N2B C08B H08B 119.6 . . ?
C05B C08B H08B 119.6 . . ?
N2B C09B C10B 109.23(16) . . ?
N2B C09B C14B 107.70(17) . . ?
C10B C09B C14B 110.98(17) . . ?
N2B C09B H09B 109.6 . . ?
C10B C09B H09B 109.6 . . ?
C14B C09B H09B 109.6 . . ?
C09B C10B C11B 111.89(17) . . ?
C09B C10B H10C 109.2 . . ?
C11B C10B H10C 109.2 . . ?
C09B C10B H10D 109.2 . . ?
C11B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
C12B C11B C10B 111.24(19) . . ?
C12B C11B H11C 109.4 . . ?
C10B C11B H11C 109.4 . . ?
C12B C11B H11D 109.4 . . ?
C10B C11B H11D 109.4 . . ?
H11C C11B H11D 108.0 . . ?
C11B C12B C13B 111.07(19) . . ?
C11B C12B H12C 109.4 . . ?
C13B C12B H12C 109.4 . . ?
C11B C12B H12D 109.4 . . ?
C13B C12B H12D 109.4 . . ?
H12C C12B H12D 108.0 . . ?
C12B C13B C14B 111.14(18) . . ?
C12B C13B H13C 109.4 . . ?
C14B C13B H13C 109.4 . . ?
C12B C13B H13D 109.4 . . ?
C14B C13B H13D 109.4 . . ?
H13C C13B H13D 108.0 . . ?
N3B C14B C09B 107.11(17) . . ?
N3B C14B C13B 110.67(17) . . ?
C09B C14B C13B 110.61(17) . . ?
N3B C14B H14B 109.5 . . ?
C09B C14B H14B 109.5 . . ?
C13B C14B H14B 109.5 . . ?
N3B C15B C16B 121.7(2) . . ?
N3B C15B H15B 119.2 . . ?
C16B C15B H15B 119.2 . . ?
C21B C16B C17B 118.0(2) . . ?
C17C C16B C21C 121.3(7) . . ?
C17C C16B C15B 122.4(5) . . ?
C21B C16B C15B 123.1(2) . . ?
C17B C16B C15B 118.8(2) . . ?
C21C C16B C15B 116.3(5) . . ?
C20B C19B C18B 119.4(2) . . ?
C18C C19B C22B 125.5(6) . . ?
C20B C19B C22B 123.8(2) . . ?
C18B C19B C22B 116.7(2) . . ?
C18C C19B C20C 112.6(7) . . ?
C22B C19B C20C 121.4(5) . . ?
C18B C17B C16B 119.3(3) . . ?
C18B C17B H17B 120.6 . . ?
C16B C17B H17B 120.1 . . ?
C17B C18B C19B 119.7(3) . . ?
C17B C18B H18B 120.2 . . ?
C19B C18B H18B 120.2 . . ?
C19B C20B C21B 121.7(3) . . ?
C19B C20B H20B 119.2 . . ?
C21B C20B H20B 119.0 . . ?
C16B C21B C20B 121.7(3) . . ?
C16B C21B H21B 119.2 . . ?
C20B C21B H21B 119.2 . . ?
O2C C17C C16B 115.3(8) . . ?
O2C C17C C18C 124.9(9) . . ?
C16B C17C C18C 119.2(11) . . ?
C19B C18C C17C 129.3(11) . . ?
C19B C18C H18C 115.4 . . ?
C17C C18C H18C 115.4 . . ?
C21C C20C C19B 120.5(10) . . ?
C21C C20C H20C 119.7 . . ?
C19B C20C H20C 119.7 . . ?
C20C C21C C16B 115.6(10) . . ?
C20C C21C H21C 122.2 . . ?
C16B C21C H21C 122.2 . . ?
C17C O2C H2C 109.5 . . ?
N4B C22B C19B 124.0(2) . . ?
N4B C22B H22B 118.0 . . ?
C19B C22B H22B 118.0 . . ?
N4B C23B C28B 110.55(18) . . ?
N4B C23B C24B 109.14(18) . . ?
C28B C23B C24B 110.39(18) . . ?
N4B C23B H23B 108.9 . . ?
C28B C23B H23B 108.9 . . ?
C24B C23B H23B 108.9 . . ?
C25B C24B C23B 111.65(19) . . ?
C25B C24B H24C 109.3 . . ?
C23B C24B H24C 109.3 . . ?
C25B C24B H24D 109.3 . . ?
C23B C24B H24D 109.3 . . ?
H24C C24B H24D 108.0 . . ?
C26B C25B C24B 111.0(2) . . ?
C26B C25B H25C 109.4 . . ?
C24B C25B H25C 109.4 . . ?
C26B C25B H25D 109.4 . . ?
C24B C25B H25D 109.4 . . ?
H25C C25B H25D 108.0 . . ?
C25B C26B C27B 111.06(19) . . ?
C25B C26B H26C 109.4 . . ?
C27B C26B H26C 109.4 . . ?
C25B C26B H26D 109.4 . . ?
C27B C26B H26D 109.4 . . ?
H26C C26B H26D 108.0 . . ?
C26B C27B C28B 111.2(2) . . ?
C26B C27B H27C 109.4 . . ?
C28B C27B H27C 109.4 . . ?
C26B C27B H27D 109.4 . . ?
C28B C27B H27D 109.4 . . ?
H27C C27B H27D 108.0 . . ?
N5B C28B C23B 109.59(17) . . ?
N5B C28B C27B 109.48(18) . . ?
C23B C28B C27B 109.90(17) . . ?
N5B C28B H28B 109.3 . . ?
C23B C28B H28B 109.3 . . ?
C27B C28B H28B 109.3 . . ?
N5B C29B C30B 122.4(2) . . ?
N5B C29B H29B 118.8 . . ?
C30B C29B H29B 118.8 . . ?
C35B C30B C31B 118.66(19) . . ?
C35B C30B C29B 119.5(2) . . ?
C31B C30B C29B 121.79(19) . . ?
O3B C31B C32B 120.3(2) . . ?
O3B C31B C30B 119.66(19) . . ?
C32B C31B C30B 119.99(19) . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C32B C33B 120.6(2) . . ?
C31B C32B H32B 119.7 . . ?
C33B C32B H32B 119.7 . . ?
C32B C33B C34B 119.25(19) . . ?
C32B C33B C36B 119.4(2) . . ?
C34B C33B C36B 121.30(19) . . ?
O3B' C34B C35B 122.3(3) . . ?
O3B' C34B C33B 117.6(3) . . ?
C35B C34B C33B 120.1(2) . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 119.9 . . ?
C34B C35B C30B 121.4(2) . . ?
C34B C35B H35B 119.3 . . ?
C30B C35B H35B 119.3 . . ?
N6B C36B C33B 121.6(2) . . ?
N6B C36B H36B 119.2 . . ?
C33B C36B H36B 119.2 . . ?
N6B C37B C38B 109.74(17) . . ?
N6B C37B C42B 107.90(16) . . ?
C38B C37B C42B 109.97(17) . . ?
N6B C37B H37B 109.7 . . ?
C38B C37B H37B 109.7 . . ?
C42B C37B H37B 109.7 . . ?
C37B C38B C39B 111.80(18) . . ?
C37B C38B H38C 109.3 . . ?
C39B C38B H38C 109.3 . . ?
C37B C38B H38D 109.3 . . ?
C39B C38B H38D 109.3 . . ?
H38C C38B H38D 107.9 . . ?
C40B C39B C38B 111.80(17) . . ?
C40B C39B H39C 109.3 . . ?
C38B C39B H39C 109.3 . . ?
C40B C39B H39D 109.3 . . ?
C38B C39B H39D 109.3 . . ?
H39C C39B H39D 107.9 . . ?
C39B C40B C41B 110.68(17) . . ?
C39B C40B H40C 109.5 . . ?
C41B C40B H40C 109.5 . . ?
C39B C40B H40D 109.5 . . ?
C41B C40B H40D 109.5 . . ?
H40C C40B H40D 108.1 . . ?
C42B C41B C40B 110.07(16) . . ?
C42B C41B H41C 109.6 . . ?
C40B C41B H41C 109.6 . . ?
C42B C41B H41D 109.6 . . ?
C40B C41B H41D 109.6 . . ?
H41C C41B H41D 108.2 . . ?
N1B C42B C41B 109.97(16) . . ?
N1B C42B C37B 109.76(16) . . ?
C41B C42B C37B 110.74(16) . . ?
N1B C42B H42B 108.8 . . ?
C41B C42B H42B 108.8 . . ?
C37B C42B H42B 108.8 . . ?
N1A C01A C02A 121.6(3) . . ?
N1A C01A H01A 119.2 . . ?
C02A C01A H01A 119.2 . . ?
C03A C02A C07A 119.0(2) . . ?
C03A C02A C01A 120.6(2) . . ?
C07A C02A C01A 120.5(3) . . ?
O1A C03A C02A 110.8(3) . . ?
C04A C03A C02A 120.1(2) . . ?
C02A C03A H03A 119.9 . . ?
C03A C04A C05A 121.6(3) . . ?
C03A C04A H04A 119.2 . . ?
C05A C04A H04A 119.2 . . ?
C06A C05A C04A 118.7(2) . . ?
C06A C05A C08A 121.6(2) . . ?
C04A C05A C08A 119.7(2) . . ?
O1A' C06A C07A 121.3(3) . . ?
O1A' C06A C05A 118.8(2) . . ?
C07A C06A C05A 119.9(2) . . ?
C07A C06A H06A 120.1 . . ?
C05A C06A H06A 120.0 . . ?
C06A C07A C02A 120.8(2) . . ?
C06A C07A H07A 119.6 . . ?
C02A C07A H07A 119.6 . . ?
N2A C08A C05A 123.3(2) . . ?
N2A C08A H08A 118.4 . . ?
C05A C08A H08A 118.4 . . ?
N2A C09A C10A 111.30(18) . . ?
N2A C09A C14A 109.52(16) . . ?
C10A C09A C14A 109.43(16) . . ?
N2A C09A H09A 108.8 . . ?
C10A C09A H09A 108.8 . . ?
C14A C09A H09A 108.8 . . ?
C09A C10A C11A 110.53(19) . . ?
C09A C10A H10A 109.5 . . ?
C11A C10A H10A 109.5 . . ?
C09A C10A H10B 109.5 . . ?
C11A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
C12A C11A C10A 111.81(18) . . ?
C12A C11A H11A 109.3 . . ?
C10A C11A H11A 109.3 . . ?
C12A C11A H11B 109.3 . . ?
C10A C11A H11B 109.3 . . ?
H11A C11A H11B 107.9 . . ?
C11A C12A C13A 111.42(19) . . ?
C11A C12A H12A 109.3 . . ?
C13A C12A H12A 109.3 . . ?
C11A C12A H12B 109.3 . . ?
C13A C12A H12B 109.3 . . ?
H12A C12A H12B 108.0 . . ?
C14A C13A C12A 111.21(19) . . ?
C14A C13A H13A 109.4 . . ?
C12A C13A H13A 109.4 . . ?
C14A C13A H13B 109.4 . . ?
C12A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
N3A C14A C09A 109.68(16) . . ?
N3A C14A C13A 110.83(17) . . ?
C09A C14A C13A 109.22(17) . . ?
N3A C14A H14A 109.0 . . ?
C09A C14A H14A 109.0 . . ?
C13A C14A H14A 109.0 . . ?
N3A C15A C16A 124.2(2) . . ?
N3A C15A H15A 117.9 . . ?
C16A C15A H15A 117.9 . . ?
C21A C16A C17A 119.30(19) . . ?
C21A C16A C15A 118.6(2) . . ?
C17A C16A C15A 122.1(2) . . ?
O2A C17A C18A 124.7(4) . . ?
O2A C17A C16A 115.0(4) . . ?
C18A C17A C16A 120.0(2) . . ?
C18A C17A H17A 119.9 . . ?
C16A C17A H17A 120.1 . . ?
C17A C18A C19A 120.7(2) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 119.6 . . ?
C20A C19A C18A 118.94(19) . . ?
C20A C19A C22A 120.6(2) . . ?
C18A C19A C22A 120.5(2) . . ?
O2A' C20A C21A 119.9(2) . . ?
O2A' C20A C19A 120.2(2) . . ?
C21A C20A C19A 119.9(2) . . ?
C21A C20A H20A 120.2 . . ?
C19A C20A H20A 120.0 . . ?
C16A C21A C20A 121.1(2) . . ?
C16A C21A H21A 119.4 . . ?
C20A C21A H21A 119.4 . . ?
N4A C22A C19A 121.3(2) . . ?
N4A C22A H22A 119.4 . . ?
C19A C22A H22A 119.4 . . ?
N4A C23A C24A 110.14(16) . . ?
N4A C23A C28A 108.67(17) . . ?
C24A C23A C28A 110.51(17) . . ?
N4A C23A H23A 109.2 . . ?
C24A C23A H23A 109.2 . . ?
C28A C23A H23A 109.2 . . ?
C25A C24A C23A 110.72(17) . . ?
C25A C24A H24A 109.5 . . ?
C23A C24A H24A 109.5 . . ?
C25A C24A H24B 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 108.1 . . ?
C26A C25A C24A 110.45(19) . . ?
C26A C25A H25A 109.6 . . ?
C24A C25A H25A 109.6 . . ?
C26A C25A H25B 109.6 . . ?
C24A C25A H25B 109.6 . . ?
H25A C25A H25B 108.1 . . ?
C25A C26A C27A 111.22(19) . . ?
C25A C26A H26A 109.4 . . ?
C27A C26A H26A 109.4 . . ?
C25A C26A H26B 109.4 . . ?
C27A C26A H26B 109.4 . . ?
H26A C26A H26B 108.0 . . ?
C26A C27A C28A 112.16(17) . . ?
C26A C27A H27A 109.2 . . ?
C28A C27A H27A 109.2 . . ?
C26A C27A H27B 109.2 . . ?
C28A C27A H27B 109.2 . . ?
H27A C27A H27B 107.9 . . ?
N5A C28A C27A 109.06(16) . . ?
N5A C28A C23A 107.97(17) . . ?
C27A C28A C23A 110.10(17) . . ?
N5A C28A H28A 109.9 . . ?
C27A C28A H28A 109.9 . . ?
C23A C28A H28A 109.9 . . ?
N5A C29A C30A 122.1(2) . . ?
N5A C29A H29A 119.0 . . ?
C30A C29A H29A 119.0 . . ?
C35A C30A C31A 119.24(19) . . ?
C35A C30A C29A 119.4(2) . . ?
C31A C30A C29A 121.34(19) . . ?
O3A C31A C32A 121.7(6) . . ?
O3A C31A C30A 117.6(6) . . ?
C32A C31A C30A 120.4(2) . . ?
C32A C31A H31A 119.8 . . ?
C30A C31A H31A 119.8 . . ?
C31A C32A C33A 120.7(2) . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A H32A 119.7 . . ?
C32A C33A C34A 118.91(18) . . ?
C32A C33A C36A 119.7(2) . . ?
C34A C33A C36A 121.35(19) . . ?
O3A' C34A C35A 119.2(2) . . ?
O3A' C34A C33A 120.72(19) . . ?
C35A C34A C33A 120.06(19) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 119.9 . . ?
C30A C35A C34A 120.7(2) . . ?
C30A C35A H35A 119.7 . . ?
C34A C35A H35A 119.7 . . ?
N6A C36A C33A 121.8(2) . . ?
N6A C36A H36A 119.1 . . ?
C33A C36A H36A 119.1 . . ?
N6A C37A C42A 109.15(16) . . ?
N6A C37A C38A 109.62(17) . . ?
C42A C37A C38A 111.10(18) . . ?
N6A C37A H37A 109.0 . . ?
C42A C37A H37A 109.0 . . ?
C38A C37A H37A 109.0 . . ?
C39A C38A C37A 110.39(18) . . ?
C39A C38A H38A 109.6 . . ?
C37A C38A H38A 109.6 . . ?
C39A C38A H38B 109.6 . . ?
C37A C38A H38B 109.6 . . ?
H38A C38A H38B 108.1 . . ?
C40A C39A C38A 111.32(19) . . ?
C40A C39A H39A 109.4 . . ?
C38A C39A H39A 109.4 . . ?
C40A C39A H39B 109.4 . . ?
C38A C39A H39B 109.4 . . ?
H39A C39A H39B 108.0 . . ?
C39A C40A C41A 111.5(2) . . ?
C39A C40A H40A 109.3 . . ?
C41A C40A H40A 109.3 . . ?
C39A C40A H40B 109.3 . . ?
C41A C40A H40B 109.3 . . ?
H40A C40A H40B 108.0 . . ?
C40A C41A C42A 111.6(2) . . ?
C40A C41A H41A 109.3 . . ?
C42A C41A H41A 109.3 . . ?
C40A C41A H41B 109.3 . . ?
C42A C41A H41B 109.3 . . ?
H41A C41A H41B 108.0 . . ?
N1A C42A C37A 108.19(17) . . ?
N1A C42A C41A 109.7(2) . . ?
C37A C42A C41A 109.38(18) . . ?
N1A C42A H42A 109.8 . . ?
C37A C42A H42A 109.8 . . ?
C41A C42A H42A 109.8 . . ?
C01B N1B C42B 116.87(17) . . ?
C08B N2B C09B 119.53(19) . . ?
C15B N3B C14B 121.4(2) . . ?
C22B N4B C23B 116.9(2) . . ?
C29B N5B C28B 118.04(18) . . ?
C36B N6B C37B 118.23(19) . . ?
C01A N1A C42A 118.6(2) . . ?
C08A N2A C09A 117.1(2) . . ?
C15A N3A C14A 116.65(18) . . ?
C22A N4A C23A 118.43(19) . . ?
C29A N5A C28A 118.67(18) . . ?
C36A N6A C37A 118.35(18) . . ?
C03B O1B H1B 109.5 . . ?
C06B O1B' H1B' 109.5 . . ?
C31B O3B H3B 109.5 . . ?
C34B O3B' H3B' 109.5 . . ?
C03A O1A H1A 109.5 . . ?
C06A O1A' H1A' 109.5 . . ?
C17A O2A H2A 109.5 . . ?
C20A O2A' H2A' 109.5 . . ?
C31A O3A H3A 109.5 . . ?
C34A O3A' H3A' 109.5 . . ?
Cl13 C010 Cl12 110.8(3) . . ?
Cl13 C010 Cl11 112.1(3) . . ?
Cl12 C010 Cl11 111.7(3) . . ?
Cl13 C010 H010 107.1 . . ?
Cl12 C010 H010 107.5 . . ?
Cl11 C010 H010 107.4 . . ?
Cl21 C020 Cl22 114.3(12) . . ?
Cl21 C020 Cl23 115.8(12) . . ?
Cl22 C020 Cl23 106.3(10) . . ?
Cl21 C020 H020 106.2 . . ?
Cl22 C020 H020 106.7 . . ?
Cl23 C020 H020 106.9 . . ?
Cl32 C030 Cl33 110.7(17) . . ?
Cl32 C030 Cl31 109.2(16) . . ?
Cl33 C030 Cl31 110.8(16) . . ?
Cl32 C030 H030 108.7 . . ?
Cl33 C030 H030 108.7 . . ?
Cl31 C030 H030 108.7 . . ?
Cl41 C040 Cl42 108.0(16) . . ?
Cl41 C040 Cl43 107.5(16) . . ?
Cl42 C040 Cl43 114.8(18) . . ?
Cl41 C040 H040 111.7 . . ?
Cl42 C040 H040 105.0 . . ?
Cl43 C040 H040 109.9 . . ?

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
N1B C01B C02B C07B -173.10(19) . . . . ?
N1B C01B C02B C03B 4.5(3) . . . . ?
C07B C02B C03B O1B 176.6(2) . . . . ?
C01B C02B C03B O1B -1.0(3) . . . . ?
C07B C02B C03B C04B -0.3(3) . . . . ?
C01B C02B C03B C04B -177.92(19) . . . . ?
O1B C03B C04B C05B -176.1(2) . . . . ?
C02B C03B C04B C05B 0.9(3) . . . . ?
C03B C04B C05B C06B -0.8(3) . . . . ?
C03B C04B C05B C08B 179.6(2) . . . . ?
C04B C05B C06B O1B' -178.6(3) . . . . ?
C08B C05B C06B O1B' 1.0(4) . . . . ?
C04B C05B C06B C07B 0.1(3) . . . . ?
C08B C05B C06B C07B 179.75(19) . . . . ?
O1B' C06B C07B C02B 179.2(3) . . . . ?
C05B C06B C07B C02B 0.5(3) . . . . ?
C03B C02B C07B C06B -0.3(3) . . . . ?
C01B C02B C07B C06B 177.32(19) . . . . ?
C04B C05B C08B N2B -175.2(2) . . . . ?
C06B C05B C08B N2B 5.2(3) . . . . ?
N2B C09B C10B C11B -173.3(2) . . . . ?
C14B C09B C10B C11B -54.7(3) . . . . ?
C09B C10B C11B C12B 54.5(3) . . . . ?
C10B C11B C12B C13B -55.1(3) . . . . ?
C11B C12B C13B C14B 56.8(3) . . . . ?
N2B C09B C14B N3B -64.1(2) . . . . ?
C10B C09B C14B N3B 176.37(17) . . . . ?
N2B C09B C14B C13B 175.19(17) . . . . ?
C10B C09B C14B C13B 55.7(2) . . . . ?
C12B C13B C14B N3B -175.44(19) . . . . ?
C12B C13B C14B C09B -56.9(2) . . . . ?
N3B C15B C16B C17C -16.1(7) . . . . ?
N3B C15B C16B C21B -160.3(3) . . . . ?
N3B C15B C16B C17B 18.5(3) . . . . ?
N3B C15B C16B C21C 167.0(6) . . . . ?
C21B C16B C17B C18B -3.7(4) . . . . ?
C15B C16B C17B C18B 177.4(3) . . . . ?
C16B C17B C18B C19B 0.3(4) . . . . ?
C20B C19B C18B C17B 3.8(4) . . . . ?
C22B C19B C18B C17B -178.6(2) . . . . ?
C18B C19B C20B C21B -4.4(4) . . . . ?
C22B C19B C20B C21B 178.2(3) . . . . ?
C17B C16B C21B C20B 3.2(4) . . . . ?
C15B C16B C21B C20B -177.9(3) . . . . ?
C19B C20B C21B C16B 0.9(5) . . . . ?
C21C C16B C17C O2C -174.5(10) . . . . ?
C15B C16B C17C O2C 8.8(13) . . . . ?
C21C C16B C17C C18C -3.4(12) . . . . ?
C15B C16B C17C C18C 179.9(7) . . . . ?
C22B C19B C18C C17C -173.7(8) . . . . ?
C20C C19B C18C C17C 13.9(15) . . . . ?
O2C C17C C18C C19B 164.1(13) . . . . ?
C16B C17C C18C C19B -6.0(16) . . . . ?
C18C C19B C20C C21C -13.3(15) . . . . ?
C22B C19B C20C C21C 174.0(9) . . . . ?
C19B C20C C21C C16B 6.1(18) . . . . ?
C17C C16B C21C C20C 2.5(15) . . . . ?
C15B C16B C21C C20C 179.5(9) . . . . ?
C18C C19B C22B N4B -152.5(7) . . . . ?
C20B C19B C22B N4B -11.7(4) . . . . ?
C18B C19B C22B N4B 170.8(2) . . . . ?
C20C C19B C22B N4B 19.2(7) . . . . ?
N4B C23B C24B C25B -178.5(2) . . . . ?
C28B C23B C24B C25B -56.9(3) . . . . ?
C23B C24B C25B C26B 55.6(3) . . . . ?
C24B C25B C26B C27B -54.9(3) . . . . ?
C25B C26B C27B C28B 56.4(3) . . . . ?
N4B C23B C28B N5B -61.6(2) . . . . ?
C24B C23B C28B N5B 177.51(18) . . . . ?
N4B C23B C28B C27B 178.01(18) . . . . ?
C24B C23B C28B C27B 57.2(2) . . . . ?
C26B C27B C28B N5B -177.74(19) . . . . ?
C26B C27B C28B C23B -57.3(2) . . . . ?
N5B C29B C30B C35B -174.9(2) . . . . ?
N5B C29B C30B C31B 4.3(3) . . . . ?
C35B C30B C31B O3B 178.4(2) . . . . ?
C29B C30B C31B O3B -0.9(3) . . . . ?
C35B C30B C31B C32B 0.5(3) . . . . ?
C29B C30B C31B C32B -178.78(19) . . . . ?
O3B C31B C32B C33B -177.5(2) . . . . ?
C30B C31B C32B C33B 0.4(3) . . . . ?
C31B C32B C33B C34B -1.2(3) . . . . ?
C31B C32B C33B C36B -179.49(19) . . . . ?
C32B C33B C34B O3B' -177.6(4) . . . . ?
C36B C33B C34B O3B' 0.7(4) . . . . ?
C32B C33B C34B C35B 1.0(3) . . . . ?
C36B C33B C34B C35B 179.3(2) . . . . ?
O3B' C34B C35B C30B 178.4(4) . . . . ?
C33B C34B C35B C30B -0.1(3) . . . . ?
C31B C30B C35B C34B -0.6(3) . . . . ?
C29B C30B C35B C34B 178.7(2) . . . . ?
C32B C33B C36B N6B 179.2(2) . . . . ?
C34B C33B C36B N6B 0.9(3) . . . . ?
N6B C37B C38B C39B -173.00(18) . . . . ?
C42B C37B C38B C39B -54.5(2) . . . . ?
C37B C38B C39B C40B 54.0(3) . . . . ?
C38B C39B C40B C41B -55.3(2) . . . . ?
C39B C40B C41B C42B 57.9(2) . . . . ?
C40B C41B C42B N1B 179.13(16) . . . . ?
C40B C41B C42B C37B -59.4(2) . . . . ?
N6B C37B C42B N1B -61.3(2) . . . . ?
C38B C37B C42B N1B 179.04(17) . . . . ?
N6B C37B C42B C41B 177.10(16) . . . . ?
C38B C37B C42B C41B 57.4(2) . . . . ?
N1A C01A C02A C03A 8.6(3) . . . . ?
N1A C01A C02A C07A -172.0(2) . . . . ?
C07A C02A C03A O1A 179.6(3) . . . . ?
C01A C02A C03A O1A -1.0(4) . . . . ?
C07A C02A C03A C04A 0.6(4) . . . . ?
C01A C02A C03A C04A 180.0(2) . . . . ?
C02A C03A C04A C05A 0.0(4) . . . . ?
C03A C04A C05A C06A -0.5(4) . . . . ?
C03A C04A C05A C08A 178.7(3) . . . . ?
C08A C05A C06A O1A' 1.7(3) . . . . ?
C04A C05A C06A C07A 0.5(3) . . . . ?
C08A C05A C06A C07A -178.6(2) . . . . ?
O1A' C06A C07A C02A 179.7(2) . . . . ?
C05A C06A C07A C02A 0.0(3) . . . . ?
C03A C02A C07A C06A -0.6(3) . . . . ?
C01A C02A C07A C06A -179.97(19) . . . . ?
C06A C05A C08A N2A 2.8(4) . . . . ?
C04A C05A C08A N2A -176.4(2) . . . . ?
N2A C09A C10A C11A 179.01(17) . . . . ?
C14A C09A C10A C11A -59.8(2) . . . . ?
C09A C10A C11A C12A 55.7(2) . . . . ?
C10A C11A C12A C13A -52.6(3) . . . . ?
C11A C12A C13A C14A 54.2(3) . . . . ?
N2A C09A C14A N3A -55.1(2) . . . . ?
C10A C09A C14A N3A -177.37(17) . . . . ?
N2A C09A C14A C13A -176.75(17) . . . . ?
C10A C09A C14A C13A 61.0(2) . . . . ?
C12A C13A C14A N3A -179.32(19) . . . . ?
C12A C13A C14A C09A -58.4(2) . . . . ?
N3A C15A C16A C21A -163.0(2) . . . . ?
N3A C15A C16A C17A 16.7(3) . . . . ?
C21A C16A C17A O2A 175.1(6) . . . . ?
C15A C16A C17A O2A -4.6(7) . . . . ?
C21A C16A C17A C18A 1.4(3) . . . . ?
C15A C16A C17A C18A -178.3(2) . . . . ?
O2A C17A C18A C19A -172.1(7) . . . . ?
C16A C17A C18A C19A 1.0(4) . . . . ?
C17A C18A C19A C20A -1.5(3) . . . . ?
C17A C18A C19A C22A 178.4(2) . . . . ?
C18A C19A C20A O2A' 176.8(2) . . . . ?
C22A C19A C20A O2A' -3.1(3) . . . . ?
C18A C19A C20A C21A -0.3(3) . . . . ?
C22A C19A C20A C21A 179.8(2) . . . . ?
C17A C16A C21A C20A -3.3(3) . . . . ?
C15A C16A C21A C20A 176.47(19) . . . . ?
O2A' C20A C21A C16A -174.4(2) . . . . ?
C19A C20A C21A C16A 2.7(3) . . . . ?
C20A C19A C22A N4A 0.2(3) . . . . ?
C18A C19A C22A N4A -179.6(2) . . . . ?
N4A C23A C24A C25A -178.6(2) . . . . ?
C28A C23A C24A C25A -58.5(3) . . . . ?
C23A C24A C25A C26A 57.7(3) . . . . ?
C24A C25A C26A C27A -55.6(3) . . . . ?
C25A C26A C27A C28A 55.0(3) . . . . ?
C26A C27A C28A N5A -173.4(2) . . . . ?
C26A C27A C28A C23A -55.1(3) . . . . ?
N4A C23A C28A N5A -63.6(2) . . . . ?
C24A C23A C28A N5A 175.48(17) . . . . ?
N4A C23A C28A C27A 177.47(17) . . . . ?
C24A C23A C28A C27A 56.5(2) . . . . ?
N5A C29A C30A C35A -175.4(2) . . . . ?
N5A C29A C30A C31A 5.8(3) . . . . ?
C35A C30A C31A O3A -174.3(8) . . . . ?
C29A C30A C31A O3A 4.5(8) . . . . ?
C35A C30A C31A C32A 0.7(3) . . . . ?
C29A C30A C31A C32A 179.5(2) . . . . ?
O3A C31A C32A C33A 174.2(8) . . . . ?
C30A C31A C32A C33A -0.5(3) . . . . ?
C31A C32A C33A C34A 0.2(3) . . . . ?
C31A C32A C33A C36A 176.9(2) . . . . ?
C32A C33A C34A O3A' 179.5(2) . . . . ?
C36A C33A C34A O3A' 2.9(3) . . . . ?
C32A C33A C34A C35A 0.0(3) . . . . ?
C36A C33A C34A C35A -176.65(19) . . . . ?
C31A C30A C35A C34A -0.5(3) . . . . ?
C29A C30A C35A C34A -179.32(19) . . . . ?
O3A' C34A C35A C30A -179.4(2) . . . . ?
C33A C34A C35A C30A 0.2(3) . . . . ?
C32A C33A C36A N6A -174.3(2) . . . . ?
C34A C33A C36A N6A 2.3(3) . . . . ?
N6A C37A C38A C39A -178.60(19) . . . . ?
C42A C37A C38A C39A -57.9(3) . . . . ?
C37A C38A C39A C40A 55.8(3) . . . . ?
C38A C39A C40A C41A -54.8(3) . . . . ?
C39A C40A C41A C42A 55.4(3) . . . . ?
N6A C37A C42A N1A -61.7(2) . . . . ?
C38A C37A C42A N1A 177.33(18) . . . . ?
N6A C37A C42A C41A 178.82(19) . . . . ?
C38A C37A C42A C41A 57.8(3) . . . . ?
C40A C41A C42A N1A -174.9(2) . . . . ?
C40A C41A C42A C37A -56.4(3) . . . . ?
C02B C01B N1B C42B 177.14(17) . . . . ?
C41B C42B N1B C01B -108.4(2) . . . . ?
C37B C42B N1B C01B 129.52(18) . . . . ?
C05B C08B N2B C09B -177.18(18) . . . . ?
C10B C09B N2B C08B -119.8(2) . . . . ?
C14B C09B N2B C08B 119.5(2) . . . . ?
C16B C15B N3B C14B -176.44(19) . . . . ?
C09B C14B N3B C15B 134.2(2) . . . . ?
C13B C14B N3B C15B -105.2(2) . . . . ?
C19B C22B N4B C23B -179.3(2) . . . . ?
C28B C23B N4B C22B 105.8(2) . . . . ?
C24B C23B N4B C22B -132.6(2) . . . . ?
C30B C29B N5B C28B 177.31(19) . . . . ?
C23B C28B N5B C29B 133.3(2) . . . . ?
C27B C28B N5B C29B -106.1(2) . . . . ?
C33B C36B N6B C37B -174.46(18) . . . . ?
C38B C37B N6B C36B -141.1(2) . . . . ?
C42B C37B N6B C36B 99.1(2) . . . . ?
C02A C01A N1A C42A -177.23(18) . . . . ?
C37A C42A N1A C01A 111.9(2) . . . . ?
C41A C42A N1A C01A -128.9(2) . . . . ?
C05A C08A N2A C09A -177.4(2) . . . . ?
C10A C09A N2A C08A -129.5(2) . . . . ?
C14A C09A N2A C08A 109.4(2) . . . . ?
C16A C15A N3A C14A 179.97(18) . . . . ?
C09A C14A N3A C15A 125.6(2) . . . . ?
C13A C14A N3A C15A -113.8(2) . . . . ?
C19A C22A N4A C23A -177.06(19) . . . . ?
C24A C23A N4A C22A -142.8(2) . . . . ?
C28A C23A N4A C22A 96.0(2) . . . . ?
C30A C29A N5A C28A -177.30(17) . . . . ?
C27A C28A N5A C29A -110.4(2) . . . . ?
C23A C28A N5A C29A 129.9(2) . . . . ?
C33A C36A N6A C37A 178.55(17) . . . . ?
C42A C37A N6A C36A 118.4(2) . . . . ?
C38A C37A N6A C36A -119.7(2) . . . . ?

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
O2B H2B N3B 0.84 1.85 2.622(4) 152.5 .
O2B' H2B' N4B 0.84 1.81 2.595(5) 154.4 .
O2C H2C N3B 0.84 1.63 2.431(7) 158.8 .
O1B H1B N1B 0.84 1.85 2.608(3) 149.8 .
O1B' H1B' N2B 0.84 1.76 2.535(5) 152.5 .
O3B H3B N5B 0.84 1.83 2.591(3) 149.7 .
O3B' H3B' N6B 0.84 1.73 2.511(6) 154.1 .
O1A H1A N1A 0.84 1.53 2.349(6) 165.3 .
O1A' H1A' N2A 0.84 1.80 2.575(3) 152.1 .
O2A H2A N3A 0.84 1.79 2.570(8) 154.4 .
O2A' H2A' N4A 0.84 1.77 2.532(3) 150.4 .
O3A H3A N5A 0.84 1.84 2.536(12) 138.9 .
O3A' H3A' N6A 0.84 1.83 2.583(2) 148.3 .

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.043

