# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2114815'
loop_
_audit_author_name
_audit_author_address
'Liu Chao'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2021-10-10 deposited with the CCDC.	2022-05-20 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         ?
_chemical_formula_sum            'C156 H144 Cl6 N12 O6'
_chemical_formula_weight         2495.52

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   13.9655(4)
_cell_length_b                   39.9035(10)
_cell_length_c                   15.4673(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.516(2)
_cell_angle_gamma                90
_cell_volume                     8474.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8898
_cell_measurement_theta_min      2.9130
_cell_measurement_theta_max      57.6580

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_F_000             2628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.309
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55680
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         74.277
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_point_group_measured_fraction_full 0.780
_reflns_number_total             25546
_reflns_number_gt                13420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.519
_reflns_Friedel_fraction_max     0.512
_reflns_Friedel_fraction_full    0.560

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1373P)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 3732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(13)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         25546
_refine_ls_number_parameters     1627
_refine_ls_number_restraints     4138
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2295
_refine_ls_wR_factor_gt          0.2092
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.889
_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
Cl01 Cl 0.51883(16) 0.64012(5) 1.12599(12) 0.0754(6) Uani 1 1 d . . . . .
Cl02 Cl 0.52248(19) 0.37508(6) 0.19203(12) 0.0868(7) Uani 1 1 d . . . . .
Cl03 Cl 0.75520(17) 0.58887(7) 0.22867(12) 0.0915(8) Uani 1 1 d . . . . .
Cl04 Cl -0.15519(17) 0.44964(6) 0.47299(15) 0.0825(6) Uani 1 1 d . U . . .
Cl05 Cl 1.1119(2) 0.55634(7) 0.90550(17) 0.1059(8) Uani 1 1 d . . . . .
Cl06 Cl 0.1815(2) 0.40029(7) 1.05613(17) 0.1028(8) Uani 1 1 d . . . . .
O007 O 0.3933(4) 0.49581(13) 0.4188(3) 0.0641(13) Uani 1 1 d . . . . .
O008 O 0.6547(4) 0.48627(14) 0.5574(3) 0.0670(14) Uani 1 1 d . . . . .
O009 O 0.3120(4) 0.43541(14) 0.6226(3) 0.0713(15) Uani 1 1 d . . . . .
O00A O 0.6370(5) 0.56661(15) 0.7174(3) 0.0844(18) Uani 1 1 d . . . . .
O00B O 0.3187(5) 0.50935(15) 0.7380(4) 0.0874(18) Uani 1 1 d . . . . .
N5C N 0.5246(4) 0.72626(15) 0.5520(4) 0.0571(15) Uani 1 1 d . . . . .
O00D O 0.5751(4) 0.50688(16) 0.8522(4) 0.0870(18) Uani 1 1 d . . . . .
N00E N 0.0998(5) 0.61678(17) 0.1870(4) 0.0652(17) Uani 1 1 d . . . . .
N00F N 0.2638(5) 0.66077(17) 0.2002(4) 0.0635(16) Uani 1 1 d . . . . .
N00H N 0.0365(5) 0.66460(18) 0.6923(4) 0.0643(17) Uani 1 1 d . . . . .
N00I N 0.4545(5) 0.73691(19) 0.7115(4) 0.0684(17) Uani 1 1 d . . . . .
N00J N 0.4656(6) 0.27145(16) 0.6703(4) 0.0721(19) Uani 1 1 d . . . . .
N00K N 0.8829(6) 0.31198(19) 0.5732(4) 0.077(2) Uani 1 1 d . . . . .
C9L C 0.1679(6) 0.46112(19) 0.4665(4) 0.0592(14) Uani 1 1 d . U . . .
C00M C 0.2631(6) 0.4639(2) 0.4539(4) 0.0597(14) Uani 1 1 d . U . . .
C5N C 0.4520(6) 0.7193(2) 0.4941(5) 0.0649(16) Uani 1 1 d . U . . .
H1N H 0.4026 0.7350 0.4786 0.078 Uiso 1 1 calc R U . . .
N00O N -0.0817(5) 0.64175(17) 0.5321(4) 0.0672(17) Uani 1 1 d . . . . .
C00P C 0.7316(6) 0.4931(2) 0.6228(5) 0.0658(15) Uani 1 1 d . U . . .
C8Q C 0.2366(6) 0.5216(2) 0.4142(4) 0.0608(14) Uani 1 1 d . U . . .
H2Q H 0.2615 0.5418 0.3978 0.073 Uiso 1 1 calc R U . . .
C14R C 0.4284(6) 0.5558(2) 0.9332(4) 0.0598(14) Uani 1 1 d . U . . .
C00S C 0.2982(6) 0.4948(2) 0.4284(4) 0.0614(14) Uani 1 1 d . U . . .
C00T C 0.2083(5) 0.6720(2) 0.7180(4) 0.0573(15) Uani 1 1 d . U . . .
C1U C 0.5548(8) 0.2758(2) 0.6697(5) 0.0721(17) Uani 1 1 d . U . . .
H3U H 0.6007 0.2610 0.6996 0.087 Uiso 1 1 calc R U . . .
C3V C 0.3978(7) 0.4368(2) 0.9466(5) 0.0722(16) Uani 1 1 d . U . . .
C2W C 0.2764(6) 0.4805(2) 0.9451(5) 0.0710(16) Uani 1 1 d . U . . .
H4W H 0.2560 0.5024 0.9310 0.085 Uiso 1 1 calc R U . . .
C6X C 0.5111(5) 0.6600(2) 0.4902(5) 0.0610(15) Uani 1 1 d . U . . .
H5X H 0.5515 0.6636 0.5442 0.073 Uiso 1 1 calc R U . . .
C00Y C 0.8884(6) 0.5061(2) 0.7582(5) 0.0680(15) Uani 1 1 d . U . . .
C4Z C 0.1104(6) 0.6816(2) 0.6869(4) 0.0629(16) Uani 1 1 d . U . . .
H6Z H 0.1002 0.7025 0.6601 0.075 Uiso 1 1 calc R U . . .
C010 C 0.3791(5) 0.6844(2) 0.7430(4) 0.0562(15) Uani 1 1 d . U . . .
C7 C 0.0827(6) 0.5523(2) 0.4055(5) 0.0646(15) Uani 1 1 d . U . . .
C11 C 0.3999(6) 0.6534(2) 0.7816(4) 0.0608(15) Uani 1 1 d . U . . .
H7 H 0.4641 0.6475 0.8040 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2310(5) 0.63955(19) 0.7556(4) 0.0544(14) Uani 1 1 d . U . . .
H8 H 0.1812 0.6244 0.7585 0.065 Uiso 1 1 calc R U . . .
C12 C 0.7577(6) 0.5260(2) 0.6422(5) 0.0640(14) Uani 1 1 d . U . . .
C13 C 0.9758(6) 0.5138(2) 0.8206(5) 0.0660(16) Uani 1 1 d . U . . .
H9 H 1.0127 0.4968 0.8516 0.079 Uiso 1 1 calc R U . . .
C016 C 0.1017(6) 0.4896(2) 0.4452(4) 0.0624(14) Uani 1 1 d . U . . .
C017 C 0.1410(6) 0.5207(2) 0.4225(4) 0.0596(14) Uani 1 1 d . U . . .
C018 C 0.0314(6) 0.4276(2) 0.4951(5) 0.0660(17) Uani 1 1 d . U . . .
H10 H 0.0093 0.4073 0.5131 0.079 Uiso 1 1 calc R U . . .
C019 C 0.0867(6) 0.5711(2) 0.3333(5) 0.0646(16) Uani 1 1 d . U . . .
H11 H 0.1208 0.5630 0.2913 0.078 Uiso 1 1 calc R U . . .
C01A C 0.5860(7) 0.30422(19) 0.6221(4) 0.0650(16) Uani 1 1 d . U . . .
C01B C 0.5133(6) 0.6294(2) 0.4471(5) 0.0614(14) Uani 1 1 d . U . . .
C01C C 0.1046(7) 0.6429(2) 0.1181(5) 0.0795(18) Uani 1 1 d . U . . .
H12C H 0.0751 0.6639 0.1332 0.095 Uiso 1 1 calc R U . . .
C01D C 0.4451(5) 0.6860(2) 0.4501(5) 0.0575(15) Uani 1 1 d . U . . .
C01E C 0.5543(6) 0.3580(2) 0.5480(4) 0.0640(15) Uani 1 1 d . U . . .
C01F C 0.3995(6) 0.5288(2) 0.8734(5) 0.0657(14) Uani 1 1 d . U . . .
C01G C 0.4526(6) 0.6238(2) 0.3668(5) 0.0648(15) Uani 1 1 d . U . . .
H13G H 0.4547 0.6033 0.3384 0.078 Uiso 1 1 calc R U . . .
C01H C 0.3412(6) 0.5368(2) 0.7901(5) 0.0680(15) Uani 1 1 d . U . . .
C01I C 0.3251(6) 0.63079(19) 0.7871(4) 0.0561(14) Uani 1 1 d . U . . .
C01J C 0.8375(6) 0.5330(2) 0.7072(4) 0.0604(14) Uani 1 1 d . U . . .
C01K C 0.1246(6) 0.4310(2) 0.4904(4) 0.0630(15) Uani 1 1 d . U . . .
H14K H 0.1646 0.4124 0.5036 0.076 Uiso 1 1 calc R U . . .
C01L C -0.0365(6) 0.4547(2) 0.4731(5) 0.0688(17) Uani 1 1 d . U . . .
C01M C 0.6373(6) 0.5725(2) 0.6273(5) 0.0665(15) Uani 1 1 d . U . . .
C01O C 0.4036(6) 0.58963(19) 0.9093(4) 0.0578(13) Uani 1 1 d . U . . .
N1P N 1.0180(5) 0.35793(19) 0.6716(4) 0.0728(19) Uani 1 1 d . . . . .
C01Q C 0.5310(5) 0.7592(2) 0.5917(5) 0.0627(16) Uani 1 1 d . U . . .
H15Q H 0.4732 0.7724 0.5679 0.075 Uiso 1 1 calc R U . . .
C01R C 0.5230(6) 0.33024(19) 0.5888(4) 0.0640(16) Uani 1 1 d . U . . .
H16R H 0.4579 0.3289 0.5943 0.077 Uiso 1 1 calc R U . . .
C01S C 0.2520(7) 0.4257(2) 1.0035(5) 0.0745(18) Uani 1 1 d . U . . .
C01T C 0.4818(8) 0.4267(2) 0.9273(5) 0.0809(17) Uani 1 1 d . U . . .
C01U C 0.2087(7) 0.6478(2) 0.1164(5) 0.0760(18) Uani 1 1 d . U . . .
H17U H 0.2371 0.6265 0.1026 0.091 Uiso 1 1 calc R U . . .
C01V C 0.3460(6) 0.5957(2) 0.8232(5) 0.0635(14) Uani 1 1 d . U . . .
C01W C 0.6496(6) 0.5857(2) 0.4530(5) 0.0645(15) Uani 1 1 d . U . . .
C01X C 0.0409(6) 0.6025(2) 0.3200(5) 0.0674(16) Uani 1 1 d . U . . .
C01Y C 0.4300(6) 0.6153(2) 0.9699(4) 0.0597(15) Uani 1 1 d . U . . .
H18Y H 0.4129 0.6374 0.9552 0.072 Uiso 1 1 calc R U . . .
C01Z C 0.5759(6) 0.5970(2) 0.5813(5) 0.0642(15) Uani 1 1 d . U . . .
H19Z H 0.5333 0.6090 0.6093 0.077 Uiso 1 1 calc R U . . .
C020 C 0.8599(6) 0.4729(2) 0.7397(5) 0.0673(14) Uani 1 1 d . U . . .
N2 N 0.9549(6) 0.3832(2) 1.0647(4) 0.090(2) Uani 1 1 d . . . . .
C022 C 0.7809(6) 0.4664(2) 0.6728(5) 0.0672(15) Uani 1 1 d . U . . .
H20 H 0.7604 0.4445 0.6607 0.081 Uiso 1 1 calc R U . . .
C023 C 0.9061(7) 0.4439(2) 0.7888(5) 0.0733(16) Uani 1 1 d . U . . .
C024 C 0.3880(5) 0.6489(2) 0.3280(4) 0.0592(16) Uani 1 1 d . U . . .
C025 C 0.3946(6) 0.4168(2) 0.2536(4) 0.0667(17) Uani 1 1 d . U . . .
H21 H 0.3749 0.4230 0.1950 0.080 Uiso 1 1 calc R U . . .
C027 C 0.7035(5) 0.56014(19) 0.5004(4) 0.0567(14) Uani 1 1 d . U . . .
C028 C 0.4689(6) 0.3934(2) 0.2759(4) 0.0679(17) Uani 1 1 d . U . . .
C029 C 0.2835(6) 0.6933(2) 0.7132(4) 0.0588(15) Uani 1 1 d . U . . .
H22 H 0.2698 0.7145 0.6890 0.071 Uiso 1 1 calc R U . . .
C02A C 0.4331(6) 0.3973(2) 0.5788(4) 0.0628(15) Uani 1 1 d . U . . .
H23A H 0.4494 0.3900 0.6367 0.075 Uiso 1 1 calc R U . . .
C02B C 0.2164(7) 0.4595(2) 0.9826(5) 0.0782(19) Uani 1 1 d . U . . .
H24B H 0.1564 0.4666 0.9938 0.094 Uiso 1 1 calc R U . . .
N3C N 0.7733(7) 0.3683(2) 1.1168(5) 0.099(3) Uani 1 1 d . . . . .
C02D C 0.5538(6) 0.7883(2) 0.7393(5) 0.0702(18) Uani 1 1 d . U . . .
H25C H 0.5586 0.7854 0.8022 0.084 Uiso 1 1 calc R U . . .
H26D H 0.4976 0.8023 0.7183 0.084 Uiso 1 1 calc R U . . .
C02E C 0.3362(6) 0.43519(19) 0.4759(5) 0.0625(14) Uani 1 1 d . U . . .
C02F C 0.5794(6) 0.6031(2) 0.4942(5) 0.0639(15) Uani 1 1 d . U . . .
C02G C 0.3507(6) 0.4307(2) 0.3157(4) 0.0620(15) Uani 1 1 d . U . . .
H27G H 0.3010 0.4463 0.3007 0.074 Uiso 1 1 calc R U . . .
C02H C 0.4996(6) 0.3818(2) 0.3611(4) 0.0696(16) Uani 1 1 d . U . . .
H28H H 0.5471 0.3654 0.3748 0.084 Uiso 1 1 calc R U . . .
C02I C 0.7166(7) 0.3332(2) 0.5658(5) 0.0733(17) Uani 1 1 d . U . . .
C02J C 0.3651(7) 0.4702(2) 0.9282(5) 0.0692(15) Uani 1 1 d . U . . .
C02K C 0.4846(6) 0.5501(2) 1.0162(5) 0.0657(15) Uani 1 1 d . U . . .
H29K H 0.5027 0.5282 1.0323 0.079 Uiso 1 1 calc R U . . .
C02L C 0.5169(7) 0.4834(2) 0.8833(5) 0.0762(16) Uani 1 1 d . U . . .
C02N C 0.7299(6) 0.5791(2) 0.3332(4) 0.0636(17) Uani 1 1 d . U . . .
C02O C 0.5209(8) 0.3907(2) 0.9411(5) 0.0835(17) Uani 1 1 d . U . . .
C02P C 0.9420(7) 0.4174(2) 0.7459(5) 0.0768(17) Uani 1 1 d . U . . .
H30P H 0.9414 0.4186 0.6857 0.092 Uiso 1 1 calc R U . . .
C02Q C 0.3844(5) 0.6800(2) 0.3711(5) 0.0611(16) Uani 1 1 d . U . . .
H31Q H 0.3407 0.6964 0.3459 0.073 Uiso 1 1 calc R U . . .
C02R C 0.5465(7) 0.4500(2) 0.8951(5) 0.0810(17) Uani 1 1 d . U . . .
H32R H 0.6059 0.4429 0.8826 0.097 Uiso 1 1 calc R U . . .
C02S C 0.8169(7) 0.3364(2) 0.5520(5) 0.0775(18) Uani 1 1 d . U . . .
H33S H 0.8357 0.3561 0.5276 0.093 Uiso 1 1 calc R U . . .
C02T C 0.4282(6) 0.4934(2) 0.8944(5) 0.0702(15) Uani 1 1 d . U . . .
C02U C -0.0558(6) 0.6790(2) 0.6593(6) 0.0774(18) Uani 1 1 d . U . . .
H34U H -0.0484 0.6979 0.6207 0.093 Uiso 1 1 calc R U . . .
C02V C -0.1261(6) 0.6525(2) 0.6083(6) 0.0793(19) Uani 1 1 d . U . . .
H35V H -0.1304 0.6332 0.6465 0.095 Uiso 1 1 calc R U . . .
C02W C 0.3157(6) 0.5700(2) 0.7680(5) 0.0648(15) Uani 1 1 d . U . . .
H36W H 0.2767 0.5745 0.7138 0.078 Uiso 1 1 calc R U . . .
C02X C 0.7717(6) 0.5421(2) 0.4584(5) 0.0644(15) Uani 1 1 d . U . . .
H37X H 0.8085 0.5249 0.4882 0.077 Uiso 1 1 calc R U . . .
C02Y C 0.4808(6) 0.6077(2) 1.0505(5) 0.0624(16) Uani 1 1 d . U . . .
C02Z C 0.0457(7) 0.6239(2) 0.2438(5) 0.0724(17) Uani 1 1 d . U . . .
H38Z H 0.0082 0.6433 0.2361 0.087 Uiso 1 1 calc R U . . .
C030 C 0.4624(6) 0.7065(2) 0.7326(5) 0.0603(15) Uani 1 1 d . U . . .
H39 H 0.5244 0.6971 0.7425 0.072 Uiso 1 1 calc R U . . .
C031 C 0.3577(6) 0.4214(2) 0.5565(5) 0.0641(14) Uani 1 1 d . U . . .
C032 C 0.6969(6) 0.5529(2) 0.5895(5) 0.0650(14) Uani 1 1 d . U . . .
C033 C 1.0094(6) 0.3595(2) 0.7522(5) 0.0780(18) Uani 1 1 d . U . . .
H40 H 1.0237 0.3403 0.7864 0.094 Uiso 1 1 calc R U . . .
C034 C -0.0564(6) 0.6119(2) 0.5322(5) 0.0696(17) Uani 1 1 d . U . . .
H41 H -0.0655 0.5983 0.5790 0.084 Uiso 1 1 calc R U . . .
C035 C 0.6454(6) 0.8056(2) 0.7213(5) 0.0749(19) Uani 1 1 d . U . . .
H42A H 0.7021 0.7925 0.7465 0.090 Uiso 1 1 calc R U . . .
H43B H 0.6513 0.8275 0.7493 0.090 Uiso 1 1 calc R U . . .
C036 C 0.9793(7) 0.3886(2) 0.7932(5) 0.0782(17) Uani 1 1 d . U . . .
C037 C 0.3269(6) 0.6413(2) 0.2427(5) 0.0688(17) Uani 1 1 d . U . . .
H44 H 0.3351 0.6205 0.2179 0.083 Uiso 1 1 calc R U . . .
C038 C -0.1016(6) 0.6914(2) 0.7398(6) 0.085(2) Uani 1 1 d . U . . .
H45C H -0.1034 0.6729 0.7803 0.101 Uiso 1 1 calc R U . . .
H46D H -0.0611 0.7089 0.7709 0.101 Uiso 1 1 calc R U . . .
C039 C 1.0032(6) 0.5470(2) 0.8332(5) 0.0757(19) Uani 1 1 d . U . . .
N4A N 0.4571(8) 0.2759(2) 0.8525(5) 0.107(3) Uani 1 1 d . . . . .
C03B C 0.6488(7) 0.3590(2) 0.5351(5) 0.0702(16) Uani 1 1 d . U . . .
H47E H 0.6692 0.3772 0.5053 0.084 Uiso 1 1 calc R U . . .
C03C C 0.9784(8) 0.3168(3) 0.5547(6) 0.0854(19) Uani 1 1 d . U . . .
H48F H 0.9741 0.3353 0.5127 0.103 Uiso 1 1 calc R U . . .
C03E C 0.3835(6) 0.42051(19) 0.4082(4) 0.0586(14) Uani 1 1 d . U . . .
C03F C 0.3625(7) 0.2212(2) 0.6577(6) 0.0814(19) Uani 1 1 d . U . . .
H49G H 0.3045 0.2344 0.6373 0.098 Uiso 1 1 calc R U . . .
H50H H 0.3888 0.2146 0.6064 0.098 Uiso 1 1 calc R U . . .
C03G C 1.1540(7) 0.3299(3) 0.6207(6) 0.091(2) Uani 1 1 d . U . . .
H51I H 1.1584 0.3492 0.5831 0.110 Uiso 1 1 calc R U . . .
H52J H 1.1968 0.3341 0.6765 0.110 Uiso 1 1 calc R U . . .
C03H C 0.0017(6) 0.4850(2) 0.4501(4) 0.0633(15) Uani 1 1 d . U . . .
H53K H -0.0403 0.5031 0.4374 0.076 Uiso 1 1 calc R U . . .
C03I C 0.4533(6) 0.3968(2) 0.4259(4) 0.0625(15) Uani 1 1 d . U . . .
C03J C 1.0519(7) 0.3274(2) 0.6364(5) 0.0835(19) Uani 1 1 d . U . . .
H54L H 1.0515 0.3099 0.6808 0.100 Uiso 1 1 calc R U . . .
C03K C 0.9422(7) 0.4125(2) 0.9279(5) 0.0791(18) Uani 1 1 d . U . . .
C03L C 0.4368(8) 0.2430(2) 0.7159(6) 0.0847(19) Uani 1 1 d . U . . .
H55M H 0.4948 0.2293 0.7366 0.102 Uiso 1 1 calc R U . . .
C03M C 0.3386(8) 0.4162(2) 0.9863(5) 0.0793(17) Uani 1 1 d . U . . .
H56N H 0.3602 0.3946 1.0018 0.095 Uiso 1 1 calc R U . . .
C03N C 0.8675(6) 0.5661(2) 0.7291(5) 0.0683(16) Uani 1 1 d . U . . .
H57O H 0.8277 0.5835 0.7041 0.082 Uiso 1 1 calc R U . . .
C03O C 0.5394(6) 0.7544(2) 0.6944(5) 0.0669(17) Uani 1 1 d . U . . .
H58P H 0.5968 0.7406 0.7159 0.080 Uiso 1 1 calc R U . . .
C03P C 0.6833(7) 0.3063(2) 0.6088(5) 0.0693(17) Uani 1 1 d . U . . .
H59Q H 0.7263 0.2892 0.6296 0.083 Uiso 1 1 calc R U . . .
C03Q C -0.0107(6) 0.5965(2) 0.4585(5) 0.0672(16) Uani 1 1 d . U . . .
C03R C 0.3115(7) 0.4166(2) 0.7011(5) 0.074(2) Uani 1 1 d . U . . .
H60R H 0.3052 0.3929 0.6873 0.088 Uiso 1 1 calc R U . . .
H61S H 0.3725 0.4200 0.7417 0.088 Uiso 1 1 calc R U . . .
C03S C 0.6226(6) 0.7763(2) 0.5727(5) 0.0702(18) Uani 1 1 d . U . . .
H62T H 0.6154 0.7803 0.5100 0.084 Uiso 1 1 calc R U . . .
H63U H 0.6780 0.7616 0.5900 0.084 Uiso 1 1 calc R U . . .
C03T C 0.5139(6) 0.5752(2) 1.0745(5) 0.0676(17) Uani 1 1 d . U . . .
H64V H 0.5544 0.5710 1.1281 0.081 Uiso 1 1 calc R U . . .
C03U C 0.7828(6) 0.5503(2) 0.3750(4) 0.0646(17) Uani 1 1 d . U . . .
H65W H 0.8232 0.5377 0.3458 0.078 Uiso 1 1 calc R U . . .
C03V C 0.4816(6) 0.38484(19) 0.5185(5) 0.0661(15) Uani 1 1 d . U . . .
C03W C 0.6648(6) 0.5944(2) 0.3666(5) 0.0663(16) Uani 1 1 d . U . . .
H66 H 0.6275 0.6112 0.3349 0.080 Uiso 1 1 calc R U . . .
C03X C 0.6425(6) 0.8099(2) 0.6221(5) 0.0703(18) Uani 1 1 d . U . . .
H67 H 0.7042 0.8188 0.6125 0.084 Uiso 1 1 calc R U . . .
H68 H 0.5919 0.8258 0.5986 0.084 Uiso 1 1 calc R U . . .
C03Y C -0.0060(6) 0.6155(2) 0.3848(5) 0.0656(17) Uani 1 1 d . U . . .
H69Y H -0.0338 0.6368 0.3785 0.079 Uiso 1 1 calc R U . . .
C03Z C 0.6075(8) 0.3847(2) 0.9964(5) 0.0842(18) Uani 1 1 d . U . . .
H70Z H 0.6438 0.4023 1.0250 0.101 Uiso 1 1 calc R U . . .
C040 C 0.4368(8) 0.3050(3) 0.8530(6) 0.0859(19) Uani 1 1 d . U . . .
H71 H 0.3788 0.3112 0.8169 0.103 Uiso 1 1 calc R U . . .
C041 C -0.2273(6) 0.6668(3) 0.5772(6) 0.082(2) Uani 1 1 d . U . . .
H72A H -0.2699 0.6496 0.5470 0.098 Uiso 1 1 calc R U . . .
H73B H -0.2243 0.6851 0.5365 0.098 Uiso 1 1 calc R U . . .
C044 C 0.9073(6) 0.4404(2) 0.8815(5) 0.0730(16) Uani 1 1 d . U . . .
H74 H 0.8834 0.4579 0.9111 0.088 Uiso 1 1 calc R U . . .
C045 C 0.0317(6) 0.5649(2) 0.4721(5) 0.0658(16) Uani 1 1 d . U . . .
H75 H 0.0275 0.5524 0.5221 0.079 Uiso 1 1 calc R U . . .
C046 C 0.4921(8) 0.3322(2) 0.9040(6) 0.0868(19) Uani 1 1 d . U . . .
C047 C -0.2018(7) 0.7044(3) 0.7104(6) 0.091(2) Uani 1 1 d . U . . .
H76C H -0.1988 0.7245 0.6755 0.109 Uiso 1 1 calc R U . . .
H77D H -0.2290 0.7106 0.7615 0.109 Uiso 1 1 calc R U . . .
C049 C 0.9804(7) 0.3871(2) 0.8867(5) 0.0811(19) Uani 1 1 d . U . . .
H78 H 1.0075 0.3686 0.9188 0.097 Uiso 1 1 calc R U . . .
C04A C 0.4268(7) 0.5221(2) 0.3724(5) 0.074(2) Uani 1 1 d . U . . .
H79E H 0.4370 0.5420 0.4090 0.088 Uiso 1 1 calc R U . . .
H80F H 0.3789 0.5273 0.3204 0.088 Uiso 1 1 calc R U . . .
C04B C 0.4661(8) 0.3648(2) 0.8964(6) 0.0873(18) Uani 1 1 d . U . . .
H81G H 0.4081 0.3703 0.8591 0.105 Uiso 1 1 calc R U . . .
C04C C 1.1893(8) 0.3005(3) 0.5804(6) 0.100(2) Uani 1 1 d . U . . .
H82H H 1.2011 0.2826 0.6234 0.120 Uiso 1 1 calc R U . . .
H83I H 1.2507 0.3059 0.5627 0.120 Uiso 1 1 calc R U . . .
C04D C 0.1461(7) 0.5169(2) 0.6816(6) 0.084(2) Uani 1 1 d . U . . .
H84J H 0.1371 0.4989 0.7205 0.126 Uiso 1 1 calc R U . . .
H85K H 0.0972 0.5156 0.6293 0.126 Uiso 1 1 calc R U . . .
H86L H 0.1404 0.5380 0.7104 0.126 Uiso 1 1 calc R U . . .
C04E C 0.5211(7) 0.5117(3) 0.3462(6) 0.090(3) Uani 1 1 d . U . . .
H87M H 0.5681 0.5067 0.3980 0.135 Uiso 1 1 calc R U . . .
H88N H 0.5449 0.5297 0.3146 0.135 Uiso 1 1 calc R U . . .
H89O H 0.5103 0.4922 0.3094 0.135 Uiso 1 1 calc R U . . .
C04F C 0.3342(8) 0.1905(2) 0.7017(6) 0.088(2) Uani 1 1 d . U . . .
H90P H 0.3907 0.1762 0.7186 0.106 Uiso 1 1 calc R U . . .
H91Q H 0.2857 0.1781 0.6612 0.106 Uiso 1 1 calc R U . . .
C04G C 0.9534(7) 0.5741(2) 0.7863(5) 0.0753(18) Uani 1 1 d . U . . .
H92R H 0.9767 0.5959 0.7932 0.090 Uiso 1 1 calc R U . . .
C04H C 1.0166(8) 0.2875(3) 0.5125(6) 0.100(2) Uani 1 1 d . U . . .
H04A H 1.0124 0.2683 0.5503 0.119 Uiso 1 1 calc R U . . .
H04B H 0.9716 0.2832 0.4580 0.119 Uiso 1 1 calc R U . . .
C04I C 0.5993(7) 0.5923(2) 0.7697(5) 0.0770(18) Uani 1 1 d . U . . .
H94T H 0.6128 0.6142 0.7478 0.092 Uiso 1 1 calc R U . . .
H95U H 0.5292 0.5899 0.7627 0.092 Uiso 1 1 calc R U . . .
C04J C 0.7281(10) 0.3464(3) 1.0698(7) 0.103(2) Uani 1 1 d . U . . .
H96V H 0.7543 0.3249 1.0753 0.124 Uiso 1 1 calc R U . . .
C04K C 0.2420(7) 0.5144(2) 0.6584(5) 0.0773(18) Uani 1 1 d . U . . .
H97W H 0.2558 0.5347 0.6284 0.093 Uiso 1 1 calc R U . . .
H98$ H 0.2430 0.4957 0.6185 0.093 Uiso 1 1 calc R U . . .
C04L C 0.9370(8) 0.4104(3) 1.0213(6) 0.092(2) Uani 1 1 d . U . . .
H99$ H 0.9203 0.4295 1.0500 0.111 Uiso 1 1 calc R U . . .
C04M C 0.0629(9) 0.6559(3) -0.0425(5) 0.099(2) Uani 1 1 d . U . . .
H100 H 0.0300 0.6472 -0.0987 0.119 Uiso 1 1 calc R U . . .
H101 H 0.0315 0.6767 -0.0313 0.119 Uiso 1 1 calc R U . . .
C04N C 0.2928(9) 0.2002(3) 0.7833(7) 0.101(2) Uani 1 1 d . U . . .
H102 H 0.2302 0.2110 0.7647 0.121 Uiso 1 1 calc R U . . .
H103 H 0.2821 0.1800 0.8152 0.121 Uiso 1 1 calc R U . . .
C04O C 0.5734(6) 0.4708(2) 0.5796(5) 0.0754(18) Uani 1 1 d . U . . .
H104 H 0.5948 0.4519 0.6178 0.091 Uiso 1 1 calc R U . . .
H105 H 0.5334 0.4621 0.5265 0.091 Uiso 1 1 calc R U . . .
C04P C 0.6418(9) 0.3505(3) 1.0094(6) 0.094(2) Uani 1 1 d . U . . .
C04Q C 0.0525(8) 0.6302(3) 0.0310(6) 0.101(2) Uani 1 1 d . U . . .
H106 H -0.0158 0.6268 0.0329 0.121 Uiso 1 1 calc R U . . .
H107 H 0.0799 0.6088 0.0181 0.121 Uiso 1 1 calc R U . . .
C04R C 0.6777(7) 0.5013(3) 0.8659(6) 0.088(2) Uani 1 1 d . U . . .
H108 H 0.6894 0.4794 0.8424 0.106 Uiso 1 1 calc R U . . .
H109 H 0.7066 0.5179 0.8327 0.106 Uiso 1 1 calc R U . . .
C04T C 0.5128(7) 0.4931(3) 0.6244(6) 0.095(3) Uani 1 1 d . U . . .
H110 H 0.5528 0.5033 0.6746 0.142 Uiso 1 1 calc R U . . .
H111 H 0.4622 0.4803 0.6431 0.142 Uiso 1 1 calc R U . . .
H112 H 0.4842 0.5103 0.5844 0.142 Uiso 1 1 calc R U . . .
C04U C 1.1100(8) 0.2873(3) 0.4927(6) 0.096(2) Uani 1 1 d . U . . .
H113 H 1.1123 0.3020 0.4431 0.115 Uiso 1 1 calc R U . . .
H114 H 1.1269 0.2649 0.4769 0.115 Uiso 1 1 calc R U . . .
C04V C 0.2327(7) 0.4271(3) 0.7410(6) 0.092(3) Uani 1 1 d . U . . .
H115 H 0.2389 0.4506 0.7542 0.138 Uiso 1 1 calc R U . . .
H116 H 0.2335 0.4147 0.7943 0.138 Uiso 1 1 calc R U . . .
H117 H 0.1724 0.4231 0.7013 0.138 Uiso 1 1 calc R U . . .
C04W C 0.5858(8) 0.3251(3) 0.9629(6) 0.089(2) Uani 1 1 d . U . . .
H118 H 0.6079 0.3031 0.9691 0.107 Uiso 1 1 calc R U . . .
C04X C 0.3585(8) 0.2234(2) 0.8442(6) 0.091(2) Uani 1 1 d . U . . .
H119 H 0.4149 0.2109 0.8733 0.109 Uiso 1 1 calc R U . . .
H120 H 0.3239 0.2315 0.8891 0.109 Uiso 1 1 calc R U . . .
C04Y C -0.2676(7) 0.6794(3) 0.6569(7) 0.097(2) Uani 1 1 d . U . . .
H121 H -0.3307 0.6897 0.6368 0.116 Uiso 1 1 calc R U . . .
H122 H -0.2769 0.6605 0.6939 0.116 Uiso 1 1 calc R U . . .
C04Z C 0.3925(8) 0.2532(3) 0.7968(6) 0.092(2) Uani 1 1 d . U . . .
H123 H 0.3339 0.2662 0.7737 0.111 Uiso 1 1 calc R U . . .
C050 C 0.6422(8) 0.5901(3) 0.8629(6) 0.097(3) Uani 1 1 d . U . . .
H124 H 0.6063 0.5742 0.8910 0.145 Uiso 1 1 calc R U . . .
H125 H 0.6399 0.6117 0.8897 0.145 Uiso 1 1 calc R U . . .
H126 H 0.7087 0.5829 0.8692 0.145 Uiso 1 1 calc R U . . .
C052 C 0.2197(8) 0.6741(3) 0.0440(5) 0.087(2) Uani 1 1 d . U . . .
H127 H 0.1950 0.6956 0.0590 0.104 Uiso 1 1 calc R U . . .
H128 H 0.2880 0.6767 0.0407 0.104 Uiso 1 1 calc R U . . .
C053 C 0.1622(9) 0.6623(3) -0.0467(5) 0.098(2) Uani 1 1 d . U . . .
H129 H 0.1656 0.6795 -0.0905 0.118 Uiso 1 1 calc R U . . .
H130 H 0.1918 0.6421 -0.0647 0.118 Uiso 1 1 calc R U . . .
C057 C 0.9453(10) 0.3849(4) 1.1592(6) 0.116(2) Uani 1 1 d . U . . .
H131 H 0.9280 0.4077 1.1734 0.140 Uiso 1 1 calc R U . . .
C058 C 0.8628(10) 0.3603(4) 1.1745(6) 0.119(2) Uani 1 1 d . U . . .
H132 H 0.8817 0.3374 1.1623 0.142 Uiso 1 1 calc R U . . .
C059 C 0.7257(8) 0.5027(4) 0.9549(7) 0.119(4) Uani 1 1 d . U . . .
H133 H 0.7059 0.5226 0.9820 0.178 Uiso 1 1 calc R U . . .
H134 H 0.7949 0.5033 0.9574 0.178 Uiso 1 1 calc R U . . .
H135 H 0.7089 0.4833 0.9857 0.178 Uiso 1 1 calc R U . . .
C05A C 1.0294(12) 0.3766(4) 1.3158(7) 0.146(3) Uani 1 1 d . U . . .
H136 H 1.0885 0.3688 1.3534 0.176 Uiso 1 1 calc R U . . .
H137 H 1.0166 0.3993 1.3333 0.176 Uiso 1 1 calc R U . . .
C05B C 0.9459(11) 0.3543(4) 1.3252(7) 0.140(3) Uani 1 1 d . U . . .
H138 H 0.9372 0.3550 1.3860 0.168 Uiso 1 1 calc R U . . .
H139 H 0.9633 0.3314 1.3130 0.168 Uiso 1 1 calc R U . . .
C05C C 0.8500(11) 0.3624(4) 1.2674(7) 0.139(3) Uani 1 1 d . U . . .
H05A H 0.8006 0.3466 1.2780 0.166 Uiso 1 1 calc R U . . .
H05B H 0.8293 0.3847 1.2803 0.166 Uiso 1 1 calc R U . . .
C05D C 1.0433(11) 0.3762(4) 1.2116(7) 0.135(3) Uani 1 1 d . U . . .
H141 H 1.0915 0.3926 1.2018 0.162 Uiso 1 1 calc R U . . .
H142 H 1.0639 0.3542 1.1954 0.162 Uiso 1 1 calc R U . . .


_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
Cl01 C02Y 1.759(8) . ?
Cl02 C028 1.769(7) . ?
Cl03 C02N 1.761(7) . ?
Cl04 C01L 1.670(9) . ?
Cl05 C039 1.753(9) . ?
Cl06 C01S 1.717(9) . ?
O007 C00S 1.364(9) . ?
O007 C04A 1.400(10) . ?
O008 C00P 1.361(9) . ?
O008 C04O 1.390(10) . ?
O009 C031 1.415(9) . ?
O009 C03R 1.429(9) . ?
O00A C01M 1.413(9) . ?
O00A C04I 1.461(10) . ?
O00B C01H 1.360(10) . ?
O00B C04K 1.490(10) . ?
N5C C5N 1.254(9) . ?
N5C C01Q 1.446(10) . ?
O00D C02L 1.382(11) . ?
O00D C04R 1.428(11) . ?
N00E C02Z 1.291(10) . ?
N00E C01C 1.501(11) . ?
N00F C037 1.266(10) . ?
N00F C01U 1.474(10) . ?
N00H C4Z 1.250(10) . ?
N00H C02U 1.418(10) . ?
N00I C030 1.257(10) . ?
N00I C03O 1.442(10) . ?
N00J C1U 1.259(11) . ?
N00J C03L 1.434(11) . ?
N00K C02S 1.339(10) . ?
N00K C03C 1.427(12) . ?
C9L C00M 1.382(11) . ?
C9L C01K 1.425(11) . ?
C9L C016 1.466(10) . ?
C00M C00S 1.408(11) . ?
C00M C02E 1.532(11) . ?
C5N C01D 1.488(11) . ?
C5N H1N 0.9300 . ?
N00O C034 1.244(10) . ?
N00O C02V 1.491(11) . ?
C00P C12 1.382(12) . ?
C00P C022 1.419(11) . ?
C8Q C017 1.366(11) . ?
C8Q C00S 1.366(10) . ?
C8Q H2Q 0.9300 . ?
C14R C02K 1.395(10) . ?
C14R C01O 1.427(10) . ?
C14R C01F 1.428(11) . ?
C00T C029 1.364(10) . ?
C00T C4Z 1.416(10) . ?
C00T C10 1.430(10) . ?
C1U C01A 1.460(12) . ?
C1U H3U 0.9300 . ?
C3V C01T 1.324(12) . ?
C3V C03M 1.386(12) . ?
C3V C02J 1.420(11) . ?
C2W C02J 1.376(11) . ?
C2W C02B 1.386(12) . ?
C2W H4W 0.9300 . ?
C6X C01B 1.393(11) . ?
C6X C01D 1.452(10) . ?
C6X H5X 0.9300 . ?
C00Y C020 1.399(12) . ?
C00Y C01J 1.441(11) . ?
C00Y C13 1.443(11) . ?
C4Z H6Z 0.9300 . ?
C010 C029 1.377(10) . ?
C010 C11 1.383(10) . ?
C010 C030 1.491(11) . ?
C7 C019 1.356(10) . ?
C7 C045 1.445(11) . ?
C7 C017 1.496(11) . ?
C11 C01I 1.394(11) . ?
C11 H7 0.9300 . ?
C10 C01I 1.362(10) . ?
C10 H8 0.9300 . ?
C12 C01J 1.387(11) . ?
C12 C032 1.511(11) . ?
C13 C039 1.386(12) . ?
C13 H9 0.9300 . ?
C016 C03H 1.424(11) . ?
C016 C017 1.427(11) . ?
C018 C01K 1.324(11) . ?
C018 C01L 1.438(11) . ?
C018 H10 0.9300 . ?
C019 C01X 1.407(11) . ?
C019 H11 0.9300 . ?
C01A C01R 1.397(11) . ?
C01A C03P 1.413(12) . ?
C01B C01G 1.389(10) . ?
C01B C02F 1.495(11) . ?
C01C C01U 1.472(12) . ?
C01C C04Q 1.498(12) . ?
C01C H12C 0.9800 . ?
C01D C02Q 1.376(10) . ?
C01E C03B 1.372(11) . ?
C01E C01R 1.385(11) . ?
C01E C03V 1.488(11) . ?
C01F C01H 1.429(11) . ?
C01F C02T 1.487(11) . ?
C01G C024 1.408(11) . ?
C01G H13G 0.9300 . ?
C01H C02W 1.399(11) . ?
C01I C01V 1.516(11) . ?
C01J C03N 1.406(12) . ?
C01K H14K 0.9300 . ?
C01L C03H 1.391(11) . ?
C01M C032 1.351(11) . ?
C01M C01Z 1.406(11) . ?
C01O C01Y 1.394(10) . ?
C01O C01V 1.445(10) . ?
N1P C033 1.275(10) . ?
N1P C03J 1.449(11) . ?
C01Q C03S 1.526(11) . ?
C01Q C03O 1.582(10) . ?
C01Q H15Q 0.9800 . ?
C01R H16R 0.9300 . ?
C01S C03M 1.341(12) . ?
C01S C02B 1.453(12) . ?
C01T C02R 1.446(13) . ?
C01T C02O 1.538(13) . ?
C01U C052 1.562(12) . ?
C01U H17U 0.9800 . ?
C01V C02W 1.353(10) . ?
C01W C027 1.394(10) . ?
C01W C03W 1.433(10) . ?
C01W C02F 1.442(11) . ?
C01X C03Y 1.394(11) . ?
C01X C02Z 1.464(11) . ?
C01Y C02Y 1.352(10) . ?
C01Y H18Y 0.9300 . ?
C01Z C02F 1.379(10) . ?
C01Z H19Z 0.9300 . ?
C020 C022 1.392(11) . ?
C020 C023 1.467(11) . ?
N2 C04L 1.279(12) . ?
N2 C057 1.494(11) . ?
C022 H20 0.9300 . ?
C023 C02P 1.391(12) . ?
C023 C044 1.437(10) . ?
C024 C02Q 1.413(11) . ?
C024 C037 1.466(10) . ?
C025 C02G 1.350(10) . ?
C025 C028 1.392(11) . ?
C025 H21 0.9300 . ?
C027 C032 1.427(10) . ?
C027 C02X 1.440(10) . ?
C028 C02H 1.390(10) . ?
C029 H22 0.9300 . ?
C02A C03V 1.344(10) . ?
C02A C031 1.420(11) . ?
C02A H23A 0.9300 . ?
C02B H24B 0.9300 . ?
N3C C04J 1.235(14) . ?
N3C C058 1.432(14) . ?
C02D C03O 1.517(12) . ?
C02D C035 1.524(12) . ?
C02D H25C 0.9700 . ?
C02D H26D 0.9700 . ?
C02E C031 1.346(10) . ?
C02E C03E 1.459(10) . ?
C02G C03E 1.477(9) . ?
C02G H27G 0.9300 . ?
C02H C03I 1.419(10) . ?
C02H H28H 0.9300 . ?
C02I C03P 1.384(12) . ?
C02I C03B 1.422(11) . ?
C02I C02S 1.461(13) . ?
C02J C02T 1.442(12) . ?
C02K C03T 1.361(11) . ?
C02K H29K 0.9300 . ?
C02L C02T 1.342(12) . ?
C02L C02R 1.397(12) . ?
C02N C03W 1.281(11) . ?
C02N C03U 1.453(11) . ?
C02O C03Z 1.369(13) . ?
C02O C04B 1.394(14) . ?
C02P C036 1.408(12) . ?
C02P H30P 0.9300 . ?
C02Q H31Q 0.9300 . ?
C02R H32R 0.9300 . ?
C02S H33S 0.9300 . ?
C02U C02V 1.557(12) . ?
C02U C038 1.580(12) . ?
C02U H34U 0.9800 . ?
C02V C041 1.518(12) . ?
C02V H35V 0.9800 . ?
C02W H36W 0.9300 . ?
C02X C03U 1.365(10) . ?
C02X H37X 0.9300 . ?
C02Y C03T 1.402(11) . ?
C02Z H38Z 0.9300 . ?
C030 H39 0.9300 . ?
C033 C036 1.425(12) . ?
C033 H40 0.9300 . ?
C034 C03Q 1.534(11) . ?
C034 H41 0.9300 . ?
C035 C03X 1.537(11) . ?
C035 H42A 0.9700 . ?
C035 H43B 0.9700 . ?
C036 C049 1.444(11) . ?
C037 H44 0.9300 . ?
C038 C047 1.484(12) . ?
C038 H45C 0.9700 . ?
C038 H46D 0.9700 . ?
C039 C04G 1.411(12) . ?
N4A C040 1.197(11) . ?
N4A C04Z 1.446(14) . ?
C03B H47E 0.9300 . ?
C03C C04H 1.485(13) . ?
C03C C03J 1.536(13) . ?
C03C H48F 0.9800 . ?
C03E C03I 1.351(10) . ?
C03F C04F 1.490(13) . ?
C03F C03L 1.517(14) . ?
C03F H49G 0.9700 . ?
C03F H50H 0.9700 . ?
C03G C04C 1.457(14) . ?
C03G C03J 1.493(14) . ?
C03G H51I 0.9700 . ?
C03G H52J 0.9700 . ?
C03H H53K 0.9300 . ?
C03I C03V 1.492(10) . ?
C03J H54L 0.9800 . ?
C03K C049 1.358(12) . ?
C03K C044 1.365(12) . ?
C03K C04L 1.463(12) . ?
C03L C04Z 1.548(13) . ?
C03L H55M 0.9800 . ?
C03M H56N 0.9300 . ?
C03N C04G 1.392(12) . ?
C03N H57O 0.9300 . ?
C03O H58P 0.9800 . ?
C03P H59Q 0.9300 . ?
C03Q C03Y 1.383(11) . ?
C03Q C045 1.391(11) . ?
C03R C04V 1.418(12) . ?
C03R H60R 0.9700 . ?
C03R H61S 0.9700 . ?
C03S C03X 1.540(12) . ?
C03S H62T 0.9700 . ?
C03S H63U 0.9700 . ?
C03T H64V 0.9300 . ?
C03U H65W 0.9300 . ?
C03W H66 0.9300 . ?
C03X H67 0.9700 . ?
C03X H68 0.9700 . ?
C03Y H69Y 0.9300 . ?
C03Z C04P 1.450(14) . ?
C03Z H70Z 0.9300 . ?
C040 C046 1.475(14) . ?
C040 H71 0.9300 . ?
C041 C04Y 1.530(13) . ?
C041 H72A 0.9700 . ?
C041 H73B 0.9700 . ?
C044 H74 0.9300 . ?
C045 H75 0.9300 . ?
C046 C04B 1.348(12) . ?
C046 C04W 1.479(14) . ?
C047 C04Y 1.498(13) . ?
C047 H76C 0.9700 . ?
C047 H77D 0.9700 . ?
C049 H78 0.9300 . ?
C04A C04E 1.503(13) . ?
C04A H79E 0.9700 . ?
C04A H80F 0.9700 . ?
C04B H81G 0.9300 . ?
C04C C04U 1.672(14) . ?
C04C H82H 0.9700 . ?
C04C H83I 0.9700 . ?
C04D C04K 1.453(12) . ?
C04D H84J 0.9600 . ?
C04D H85K 0.9600 . ?
C04D H86L 0.9600 . ?
C04E H87M 0.9600 . ?
C04E H88N 0.9600 . ?
C04E H89O 0.9600 . ?
C04F C04N 1.531(14) . ?
C04F H90P 0.9700 . ?
C04F H91Q 0.9700 . ?
C04G H92R 0.9300 . ?
C04H C04U 1.394(14) . ?
C04H H04A 0.9700 . ?
C04H H04B 0.9700 . ?
C04I C050 1.459(12) . ?
C04I H94T 0.9700 . ?
C04I H95U 0.9700 . ?
C04J C04P 1.393(15) . ?
C04J H96V 0.9300 . ?
C04K H97W 0.9700 . ?
C04K H98$ 0.9700 . ?
C04L H99$ 0.9300 . ?
C04M C053 1.423(14) . ?
C04M C04Q 1.556(14) . ?
C04M H100 0.9700 . ?
C04M H101 0.9700 . ?
C04N C04X 1.507(15) . ?
C04N H102 0.9700 . ?
C04N H103 0.9700 . ?
C04O C04T 1.485(13) . ?
C04O H104 0.9700 . ?
C04O H105 0.9700 . ?
C04P C04W 1.398(14) . ?
C04Q H106 0.9700 . ?
C04Q H107 0.9700 . ?
C04R C059 1.418(13) . ?
C04R H108 0.9700 . ?
C04R H109 0.9700 . ?
C04T H110 0.9600 . ?
C04T H111 0.9600 . ?
C04T H112 0.9600 . ?
C04U H113 0.9700 . ?
C04U H114 0.9700 . ?
C04V H115 0.9600 . ?
C04V H116 0.9600 . ?
C04V H117 0.9600 . ?
C04W H118 0.9300 . ?
C04X C04Z 1.519(14) . ?
C04X H119 0.9700 . ?
C04X H120 0.9700 . ?
C04Y H121 0.9700 . ?
C04Y H122 0.9700 . ?
C04Z H123 0.9800 . ?
C050 H124 0.9600 . ?
C050 H125 0.9600 . ?
C050 H126 0.9600 . ?
C052 C053 1.557(12) . ?
C052 H127 0.9700 . ?
C052 H128 0.9700 . ?
C053 H129 0.9700 . ?
C053 H130 0.9700 . ?
C057 C05D 1.498(17) . ?
C057 C058 1.562(17) . ?
C057 H131 0.9800 . ?
C058 C05C 1.482(14) . ?
C058 H132 0.9800 . ?
C059 H133 0.9600 . ?
C059 H134 0.9600 . ?
C059 H135 0.9600 . ?
C05A C05B 1.497(19) . ?
C05A C05D 1.658(15) . ?
C05A H136 0.9700 . ?
C05A H137 0.9700 . ?
C05B C05C 1.504(18) . ?
C05B H138 0.9700 . ?
C05B H139 0.9700 . ?
C05C H05A 0.9700 . ?
C05C H05B 0.9700 . ?
C05D H141 0.9700 . ?
C05D H142 0.9700 . ?

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
C00S O007 C04A 120.1(6) . . ?
C00P O008 C04O 118.3(6) . . ?
C031 O009 C03R 118.6(6) . . ?
C01M O00A C04I 119.7(6) . . ?
C01H O00B C04K 115.8(6) . . ?
C5N N5C C01Q 118.9(7) . . ?
C02L O00D C04R 118.7(7) . . ?
C02Z N00E C01C 116.0(7) . . ?
C037 N00F C01U 116.3(7) . . ?
C4Z N00H C02U 117.6(8) . . ?
C030 N00I C03O 118.6(7) . . ?
C1U N00J C03L 118.7(8) . . ?
C02S N00K C03C 118.7(8) . . ?
C00M C9L C01K 124.7(7) . . ?
C00M C9L C016 119.3(7) . . ?
C01K C9L C016 115.6(7) . . ?
C9L C00M C00S 120.2(7) . . ?
C9L C00M C02E 121.8(7) . . ?
C00S C00M C02E 117.7(7) . . ?
N5C C5N C01D 120.0(7) . . ?
N5C C5N H1N 120.0 . . ?
C01D C5N H1N 120.0 . . ?
C034 N00O C02V 115.7(7) . . ?
O008 C00P C12 119.5(7) . . ?
O008 C00P C022 119.6(8) . . ?
C12 C00P C022 120.8(8) . . ?
C017 C8Q C00S 124.2(8) . . ?
C017 C8Q H2Q 117.9 . . ?
C00S C8Q H2Q 117.9 . . ?
C02K C14R C01O 117.5(7) . . ?
C02K C14R C01F 121.2(7) . . ?
C01O C14R C01F 121.3(6) . . ?
O007 C00S C8Q 123.7(7) . . ?
O007 C00S C00M 116.9(7) . . ?
C8Q C00S C00M 119.3(8) . . ?
C029 C00T C4Z 121.2(7) . . ?
C029 C00T C10 118.0(7) . . ?
C4Z C00T C10 120.8(7) . . ?
N00J C1U C01A 119.9(8) . . ?
N00J C1U H3U 120.1 . . ?
C01A C1U H3U 120.1 . . ?
C01T C3V C03M 123.0(9) . . ?
C01T C3V C02J 120.3(8) . . ?
C03M C3V C02J 116.6(8) . . ?
C02J C2W C02B 122.0(8) . . ?
C02J C2W H4W 119.0 . . ?
C02B C2W H4W 119.0 . . ?
C01B C6X C01D 119.4(7) . . ?
C01B C6X H5X 120.3 . . ?
C01D C6X H5X 120.3 . . ?
C020 C00Y C01J 120.0(8) . . ?
C020 C00Y C13 120.8(8) . . ?
C01J C00Y C13 118.8(8) . . ?
N00H C4Z C00T 126.0(8) . . ?
N00H C4Z H6Z 117.0 . . ?
C00T C4Z H6Z 117.0 . . ?
C029 C010 C11 119.3(7) . . ?
C029 C010 C030 122.7(7) . . ?
C11 C010 C030 118.0(7) . . ?
C019 C7 C045 119.7(7) . . ?
C019 C7 C017 120.5(7) . . ?
C045 C7 C017 119.4(6) . . ?
C010 C11 C01I 120.3(7) . . ?
C010 C11 H7 119.9 . . ?
C01I C11 H7 119.9 . . ?
C01I C10 C00T 120.4(7) . . ?
C01I C10 H8 119.8 . . ?
C00T C10 H8 119.8 . . ?
C00P C12 C01J 119.6(7) . . ?
C00P C12 C032 117.3(7) . . ?
C01J C12 C032 123.0(8) . . ?
C039 C13 C00Y 118.3(8) . . ?
C039 C13 H9 120.8 . . ?
C00Y C13 H9 120.8 . . ?
C03H C016 C017 123.5(7) . . ?
C03H C016 C9L 118.1(7) . . ?
C017 C016 C9L 118.4(7) . . ?
C8Q C017 C016 118.2(7) . . ?
C8Q C017 C7 118.2(7) . . ?
C016 C017 C7 123.7(7) . . ?
C01K C018 C01L 121.5(8) . . ?
C01K C018 H10 119.3 . . ?
C01L C018 H10 119.3 . . ?
C7 C019 C01X 121.8(8) . . ?
C7 C019 H11 119.1 . . ?
C01X C019 H11 119.1 . . ?
C01R C01A C03P 117.4(8) . . ?
C01R C01A C1U 122.4(8) . . ?
C03P C01A C1U 120.2(7) . . ?
C01G C01B C6X 120.5(7) . . ?
C01G C01B C02F 122.9(7) . . ?
C6X C01B C02F 116.5(7) . . ?
C01U C01C C04Q 110.4(8) . . ?
C01U C01C N00E 106.1(7) . . ?
C04Q C01C N00E 109.1(8) . . ?
C01U C01C H12C 110.4 . . ?
C04Q C01C H12C 110.4 . . ?
N00E C01C H12C 110.4 . . ?
C02Q C01D C6X 119.6(7) . . ?
C02Q C01D C5N 122.8(7) . . ?
C6X C01D C5N 117.5(7) . . ?
C03B C01E C01R 118.8(7) . . ?
C03B C01E C03V 123.7(8) . . ?
C01R C01E C03V 117.5(7) . . ?
C14R C01F C01H 117.6(7) . . ?
C14R C01F C02T 122.8(7) . . ?
C01H C01F C02T 119.6(7) . . ?
C01B C01G C024 120.3(8) . . ?
C01B C01G H13G 119.9 . . ?
C024 C01G H13G 119.9 . . ?
O00B C01H C02W 126.6(7) . . ?
O00B C01H C01F 112.8(7) . . ?
C02W C01H C01F 120.6(7) . . ?
C10 C01I C11 119.9(7) . . ?
C10 C01I C01V 118.5(7) . . ?
C11 C01I C01V 121.5(7) . . ?
C12 C01J C03N 121.9(7) . . ?
C12 C01J C00Y 119.9(8) . . ?
C03N C01J C00Y 118.1(7) . . ?
C018 C01K C9L 124.7(8) . . ?
C018 C01K H14K 117.7 . . ?
C9L C01K H14K 117.7 . . ?
C03H C01L C018 116.5(8) . . ?
C03H C01L Cl04 122.2(6) . . ?
C018 C01L Cl04 121.3(7) . . ?
C032 C01M C01Z 123.4(7) . . ?
C032 C01M O00A 116.3(7) . . ?
C01Z C01M O00A 120.2(7) . . ?
C01Y C01O C14R 120.1(6) . . ?
C01Y C01O C01V 122.1(7) . . ?
C14R C01O C01V 117.8(6) . . ?
C033 N1P C03J 120.2(7) . . ?
N5C C01Q C03S 108.3(6) . . ?
N5C C01Q C03O 107.7(6) . . ?
C03S C01Q C03O 109.6(6) . . ?
N5C C01Q H15Q 110.4 . . ?
C03S C01Q H15Q 110.4 . . ?
C03O C01Q H15Q 110.4 . . ?
C01E C01R C01A 122.2(8) . . ?
C01E C01R H16R 118.9 . . ?
C01A C01R H16R 118.9 . . ?
C03M C01S C02B 120.1(8) . . ?
C03M C01S Cl06 123.0(7) . . ?
C02B C01S Cl06 116.8(7) . . ?
C3V C01T C02R 121.2(9) . . ?
C3V C01T C02O 123.9(9) . . ?
C02R C01T C02O 114.8(8) . . ?
C01C C01U N00F 113.0(6) . . ?
C01C C01U C052 109.2(7) . . ?
N00F C01U C052 107.0(7) . . ?
C01C C01U H17U 109.2 . . ?
N00F C01U H17U 109.2 . . ?
C052 C01U H17U 109.2 . . ?
C02W C01V C01O 120.8(7) . . ?
C02W C01V C01I 116.8(6) . . ?
C01O C01V C01I 122.1(7) . . ?
C027 C01W C03W 120.8(7) . . ?
C027 C01W C02F 117.8(6) . . ?
C03W C01W C02F 121.5(7) . . ?
C03Y C01X C019 119.2(7) . . ?
C03Y C01X C02Z 117.3(7) . . ?
C019 C01X C02Z 123.3(7) . . ?
C02Y C01Y C01O 118.9(7) . . ?
C02Y C01Y H18Y 120.5 . . ?
C01O C01Y H18Y 120.5 . . ?
C02F C01Z C01M 119.4(7) . . ?
C02F C01Z H19Z 120.3 . . ?
C01M C01Z H19Z 120.3 . . ?
C022 C020 C00Y 119.1(8) . . ?
C022 C020 C023 116.9(8) . . ?
C00Y C020 C023 124.0(8) . . ?
C04L N2 C057 115.5(9) . . ?
C020 C022 C00P 120.4(8) . . ?
C020 C022 H20 119.8 . . ?
C00P C022 H20 119.8 . . ?
C02P C023 C044 117.6(7) . . ?
C02P C023 C020 121.0(7) . . ?
C044 C023 C020 121.1(7) . . ?
C01G C024 C02Q 120.0(6) . . ?
C01G C024 C037 117.2(7) . . ?
C02Q C024 C037 122.8(7) . . ?
C02G C025 C028 120.9(7) . . ?
C02G C025 H21 119.5 . . ?
C028 C025 H21 119.5 . . ?
C01W C027 C032 122.2(7) . . ?
C01W C027 C02X 117.7(6) . . ?
C032 C027 C02X 120.0(7) . . ?
C02H C028 C025 123.0(7) . . ?
C02H C028 Cl02 117.4(6) . . ?
C025 C028 Cl02 119.5(5) . . ?
C00T C029 C010 122.1(7) . . ?
C00T C029 H22 118.9 . . ?
C010 C029 H22 118.9 . . ?
C03V C02A C031 121.8(7) . . ?
C03V C02A H23A 119.1 . . ?
C031 C02A H23A 119.1 . . ?
C2W C02B C01S 116.6(9) . . ?
C2W C02B H24B 121.7 . . ?
C01S C02B H24B 121.7 . . ?
C04J N3C C058 120.3(11) . . ?
C03O C02D C035 111.5(7) . . ?
C03O C02D H25C 109.3 . . ?
C035 C02D H25C 109.3 . . ?
C03O C02D H26D 109.3 . . ?
C035 C02D H26D 109.3 . . ?
H25C C02D H26D 108.0 . . ?
C031 C02E C03E 116.6(7) . . ?
C031 C02E C00M 122.6(7) . . ?
C03E C02E C00M 120.8(6) . . ?
C01Z C02F C01W 119.7(7) . . ?
C01Z C02F C01B 118.1(7) . . ?
C01W C02F C01B 122.2(6) . . ?
C025 C02G C03E 118.4(7) . . ?
C025 C02G H27G 120.8 . . ?
C03E C02G H27G 120.8 . . ?
C028 C02H C03I 115.4(7) . . ?
C028 C02H H28H 122.3 . . ?
C03I C02H H28H 122.3 . . ?
C03P C02I C03B 117.4(8) . . ?
C03P C02I C02S 123.6(8) . . ?
C03B C02I C02S 119.0(8) . . ?
C2W C02J C3V 120.8(8) . . ?
C2W C02J C02T 120.4(8) . . ?
C3V C02J C02T 118.7(8) . . ?
C03T C02K C14R 122.8(8) . . ?
C03T C02K H29K 118.6 . . ?
C14R C02K H29K 118.6 . . ?
C02T C02L O00D 117.2(8) . . ?
C02T C02L C02R 121.6(9) . . ?
O00D C02L C02R 120.9(8) . . ?
C03W C02N C03U 122.7(7) . . ?
C03W C02N Cl03 122.7(6) . . ?
C03U C02N Cl03 114.4(6) . . ?
C03Z C02O C04B 121.5(9) . . ?
C03Z C02O C01T 120.0(9) . . ?
C04B C02O C01T 118.5(9) . . ?
C023 C02P C036 120.2(7) . . ?
C023 C02P H30P 119.9 . . ?
C036 C02P H30P 119.9 . . ?
C01D C02Q C024 120.3(7) . . ?
C01D C02Q H31Q 119.9 . . ?
C024 C02Q H31Q 119.9 . . ?
C02L C02R C01T 118.0(9) . . ?
C02L C02R H32R 121.0 . . ?
C01T C02R H32R 121.0 . . ?
N00K C02S C02I 122.4(9) . . ?
N00K C02S H33S 118.8 . . ?
C02I C02S H33S 118.8 . . ?
C02L C02T C02J 119.7(8) . . ?
C02L C02T C01F 118.2(8) . . ?
C02J C02T C01F 122.1(8) . . ?
N00H C02U C02V 110.8(7) . . ?
N00H C02U C038 108.4(6) . . ?
C02V C02U C038 107.6(8) . . ?
N00H C02U H34U 110.0 . . ?
C02V C02U H34U 110.0 . . ?
C038 C02U H34U 110.0 . . ?
N00O C02V C041 110.8(7) . . ?
N00O C02V C02U 106.3(7) . . ?
C041 C02V C02U 111.7(7) . . ?
N00O C02V H35V 109.3 . . ?
C041 C02V H35V 109.3 . . ?
C02U C02V H35V 109.3 . . ?
C01V C02W C01H 121.9(7) . . ?
C01V C02W H36W 119.1 . . ?
C01H C02W H36W 119.1 . . ?
C03U C02X C027 120.4(7) . . ?
C03U C02X H37X 119.8 . . ?
C027 C02X H37X 119.8 . . ?
C01Y C02Y C03T 123.1(7) . . ?
C01Y C02Y Cl01 119.3(6) . . ?
C03T C02Y Cl01 117.3(6) . . ?
N00E C02Z C01X 122.6(8) . . ?
N00E C02Z H38Z 118.7 . . ?
C01X C02Z H38Z 118.7 . . ?
N00I C030 C010 124.4(7) . . ?
N00I C030 H39 117.8 . . ?
C010 C030 H39 117.8 . . ?
C02E C031 O009 116.9(7) . . ?
C02E C031 C02A 122.1(7) . . ?
O009 C031 C02A 120.3(6) . . ?
C01M C032 C027 117.0(7) . . ?
C01M C032 C12 120.5(6) . . ?
C027 C032 C12 122.4(7) . . ?
N1P C033 C036 124.2(8) . . ?
N1P C033 H40 117.9 . . ?
C036 C033 H40 117.9 . . ?
N00O C034 C03Q 122.7(8) . . ?
N00O C034 H41 118.6 . . ?
C03Q C034 H41 118.6 . . ?
C02D C035 C03X 111.2(7) . . ?
C02D C035 H42A 109.4 . . ?
C03X C035 H42A 109.4 . . ?
C02D C035 H43B 109.4 . . ?
C03X C035 H43B 109.4 . . ?
H42A C035 H43B 108.0 . . ?
C02P C036 C033 123.0(7) . . ?
C02P C036 C049 119.3(8) . . ?
C033 C036 C049 117.5(8) . . ?
N00F C037 C024 125.1(8) . . ?
N00F C037 H44 117.5 . . ?
C024 C037 H44 117.5 . . ?
C047 C038 C02U 111.3(7) . . ?
C047 C038 H45C 109.4 . . ?
C02U C038 H45C 109.4 . . ?
C047 C038 H46D 109.4 . . ?
C02U C038 H46D 109.4 . . ?
H45C C038 H46D 108.0 . . ?
C13 C039 C04G 124.3(8) . . ?
C13 C039 Cl05 118.5(6) . . ?
C04G C039 Cl05 117.0(7) . . ?
C040 N4A C04Z 119.2(10) . . ?
C01E C03B C02I 121.9(8) . . ?
C01E C03B H47E 119.0 . . ?
C02I C03B H47E 119.0 . . ?
N00K C03C C04H 113.9(9) . . ?
N00K C03C C03J 112.4(7) . . ?
C04H C03C C03J 109.8(8) . . ?
N00K C03C H48F 106.8 . . ?
C04H C03C H48F 106.8 . . ?
C03J C03C H48F 106.8 . . ?
C03I C03E C02E 122.7(6) . . ?
C03I C03E C02G 118.3(6) . . ?
C02E C03E C02G 119.0(7) . . ?
C04F C03F C03L 114.2(7) . . ?
C04F C03F H49G 108.7 . . ?
C03L C03F H49G 108.7 . . ?
C04F C03F H50H 108.7 . . ?
C03L C03F H50H 108.7 . . ?
H49G C03F H50H 107.6 . . ?
C04C C03G C03J 115.0(10) . . ?
C04C C03G H51I 108.5 . . ?
C03J C03G H51I 108.5 . . ?
C04C C03G H52J 108.5 . . ?
C03J C03G H52J 108.5 . . ?
H51I C03G H52J 107.5 . . ?
C01L C03H C016 123.6(8) . . ?
C01L C03H H53K 118.2 . . ?
C016 C03H H53K 118.2 . . ?
C03E C03I C02H 123.8(7) . . ?
C03E C03I C03V 118.2(6) . . ?
C02H C03I C03V 118.0(7) . . ?
N1P C03J C03G 113.0(9) . . ?
N1P C03J C03C 109.0(7) . . ?
C03G C03J C03C 113.5(7) . . ?
N1P C03J H54L 107.0 . . ?
C03G C03J H54L 107.0 . . ?
C03C C03J H54L 107.0 . . ?
C049 C03K C044 119.7(7) . . ?
C049 C03K C04L 121.1(8) . . ?
C044 C03K C04L 119.2(9) . . ?
N00J C03L C03F 112.6(7) . . ?
N00J C03L C04Z 112.2(7) . . ?
C03F C03L C04Z 107.5(9) . . ?
N00J C03L H55M 108.1 . . ?
C03F C03L H55M 108.1 . . ?
C04Z C03L H55M 108.1 . . ?
C01S C03M C3V 123.7(9) . . ?
C01S C03M H56N 118.2 . . ?
C3V C03M H56N 118.2 . . ?
C04G C03N C01J 123.5(8) . . ?
C04G C03N H57O 118.2 . . ?
C01J C03N H57O 118.2 . . ?
N00I C03O C02D 113.1(7) . . ?
N00I C03O C01Q 109.3(6) . . ?
C02D C03O C01Q 109.3(7) . . ?
N00I C03O H58P 108.4 . . ?
C02D C03O H58P 108.4 . . ?
C01Q C03O H58P 108.4 . . ?
C02I C03P C01A 122.2(8) . . ?
C02I C03P H59Q 118.9 . . ?
C01A C03P H59Q 118.9 . . ?
C03Y C03Q C045 122.7(7) . . ?
C03Y C03Q C034 118.8(7) . . ?
C045 C03Q C034 118.3(7) . . ?
C04V C03R O009 109.8(7) . . ?
C04V C03R H60R 109.7 . . ?
O009 C03R H60R 109.7 . . ?
C04V C03R H61S 109.7 . . ?
O009 C03R H61S 109.7 . . ?
H60R C03R H61S 108.2 . . ?
C01Q C03S C03X 112.1(7) . . ?
C01Q C03S H62T 109.2 . . ?
C03X C03S H62T 109.2 . . ?
C01Q C03S H63U 109.2 . . ?
C03X C03S H63U 109.2 . . ?
H62T C03S H63U 107.9 . . ?
C02K C03T C02Y 117.4(7) . . ?
C02K C03T H64V 121.3 . . ?
C02Y C03T H64V 121.3 . . ?
C02X C03U C02N 118.1(7) . . ?
C02X C03U H65W 120.9 . . ?
C02N C03U H65W 120.9 . . ?
C02A C03V C01E 117.1(6) . . ?
C02A C03V C03I 118.0(7) . . ?
C01E C03V C03I 124.7(7) . . ?
C02N C03W C01W 119.7(7) . . ?
C02N C03W H66 120.2 . . ?
C01W C03W H66 120.2 . . ?
C035 C03X C03S 111.6(7) . . ?
C035 C03X H67 109.3 . . ?
C03S C03X H67 109.3 . . ?
C035 C03X H68 109.3 . . ?
C03S C03X H68 109.3 . . ?
H67 C03X H68 108.0 . . ?
C03Q C03Y C01X 119.2(7) . . ?
C03Q C03Y H69Y 120.4 . . ?
C01X C03Y H69Y 120.4 . . ?
C02O C03Z C04P 118.9(10) . . ?
C02O C03Z H70Z 120.5 . . ?
C04P C03Z H70Z 120.5 . . ?
N4A C040 C046 128.1(11) . . ?
N4A C040 H71 115.9 . . ?
C046 C040 H71 115.9 . . ?
C02V C041 C04Y 109.1(7) . . ?
C02V C041 H72A 109.9 . . ?
C04Y C041 H72A 109.9 . . ?
C02V C041 H73B 109.9 . . ?
C04Y C041 H73B 109.9 . . ?
H72A C041 H73B 108.3 . . ?
C03K C044 C023 122.8(8) . . ?
C03K C044 H74 118.6 . . ?
C023 C044 H74 118.6 . . ?
C03Q C045 C7 117.3(7) . . ?
C03Q C045 H75 121.4 . . ?
C7 C045 H75 121.4 . . ?
C04B C046 C040 123.8(10) . . ?
C04B C046 C04W 115.7(10) . . ?
C040 C046 C04W 120.3(9) . . ?
C038 C047 C04Y 112.6(8) . . ?
C038 C047 H76C 109.1 . . ?
C04Y C047 H76C 109.1 . . ?
C038 C047 H77D 109.1 . . ?
C04Y C047 H77D 109.1 . . ?
H76C C047 H77D 107.8 . . ?
C03K C049 C036 120.4(8) . . ?
C03K C049 H78 119.8 . . ?
C036 C049 H78 119.8 . . ?
O007 C04A C04E 108.8(7) . . ?
O007 C04A H79E 109.9 . . ?
C04E C04A H79E 109.9 . . ?
O007 C04A H80F 109.9 . . ?
C04E C04A H80F 109.9 . . ?
H79E C04A H80F 108.3 . . ?
C046 C04B C02O 123.9(10) . . ?
C046 C04B H81G 118.1 . . ?
C02O C04B H81G 118.1 . . ?
C03G C04C C04U 112.0(8) . . ?
C03G C04C H82H 109.2 . . ?
C04U C04C H82H 109.2 . . ?
C03G C04C H83I 109.2 . . ?
C04U C04C H83I 109.2 . . ?
H82H C04C H83I 107.9 . . ?
C04K C04D H84J 109.5 . . ?
C04K C04D H85K 109.5 . . ?
H84J C04D H85K 109.5 . . ?
C04K C04D H86L 109.5 . . ?
H84J C04D H86L 109.5 . . ?
H85K C04D H86L 109.5 . . ?
C04A C04E H87M 109.5 . . ?
C04A C04E H88N 109.5 . . ?
H87M C04E H88N 109.5 . . ?
C04A C04E H89O 109.5 . . ?
H87M C04E H89O 109.5 . . ?
H88N C04E H89O 109.5 . . ?
C03F C04F C04N 109.8(8) . . ?
C03F C04F H90P 109.7 . . ?
C04N C04F H90P 109.7 . . ?
C03F C04F H91Q 109.7 . . ?
C04N C04F H91Q 109.7 . . ?
H90P C04F H91Q 108.2 . . ?
C03N C04G C039 116.0(9) . . ?
C03N C04G H92R 122.0 . . ?
C039 C04G H92R 122.0 . . ?
C04U C04H C03C 121.7(11) . . ?
C04U C04H H04A 106.9 . . ?
C03C C04H H04A 106.9 . . ?
C04U C04H H04B 106.9 . . ?
C03C C04H H04B 106.9 . . ?
H04A C04H H04B 106.7 . . ?
C050 C04I O00A 112.4(7) . . ?
C050 C04I H94T 109.1 . . ?
O00A C04I H94T 109.1 . . ?
C050 C04I H95U 109.1 . . ?
O00A C04I H95U 109.1 . . ?
H94T C04I H95U 107.9 . . ?
N3C C04J C04P 126.8(12) . . ?
N3C C04J H96V 116.6 . . ?
C04P C04J H96V 116.6 . . ?
C04D C04K O00B 111.2(7) . . ?
C04D C04K H97W 109.4 . . ?
O00B C04K H97W 109.4 . . ?
C04D C04K H98$ 109.4 . . ?
O00B C04K H98$ 109.4 . . ?
H97W C04K H98$ 108.0 . . ?
N2 C04L C03K 121.7(9) . . ?
N2 C04L H99$ 119.1 . . ?
C03K C04L H99$ 119.1 . . ?
C053 C04M C04Q 112.0(9) . . ?
C053 C04M H100 109.2 . . ?
C04Q C04M H100 109.2 . . ?
C053 C04M H101 109.2 . . ?
C04Q C04M H101 109.2 . . ?
H100 C04M H101 107.9 . . ?
C04X C04N C04F 113.1(9) . . ?
C04X C04N H102 109.0 . . ?
C04F C04N H102 109.0 . . ?
C04X C04N H103 109.0 . . ?
C04F C04N H103 109.0 . . ?
H102 C04N H103 107.8 . . ?
O008 C04O C04T 114.2(8) . . ?
O008 C04O H104 108.7 . . ?
C04T C04O H104 108.7 . . ?
O008 C04O H105 108.7 . . ?
C04T C04O H105 108.7 . . ?
H104 C04O H105 107.6 . . ?
C04J C04P C04W 126.5(11) . . ?
C04J C04P C03Z 115.3(11) . . ?
C04W C04P C03Z 118.2(10) . . ?
C01C C04Q C04M 109.8(8) . . ?
C01C C04Q H106 109.7 . . ?
C04M C04Q H106 109.7 . . ?
C01C C04Q H107 109.7 . . ?
C04M C04Q H107 109.7 . . ?
H106 C04Q H107 108.2 . . ?
C059 C04R O00D 114.9(8) . . ?
C059 C04R H108 108.5 . . ?
O00D C04R H108 108.5 . . ?
C059 C04R H109 108.5 . . ?
O00D C04R H109 108.5 . . ?
H108 C04R H109 107.5 . . ?
C04O C04T H110 109.5 . . ?
C04O C04T H111 109.5 . . ?
H110 C04T H111 109.5 . . ?
C04O C04T H112 109.5 . . ?
H110 C04T H112 109.5 . . ?
H111 C04T H112 109.5 . . ?
C04H C04U C04C 109.2(8) . . ?
C04H C04U H113 109.8 . . ?
C04C C04U H113 109.8 . . ?
C04H C04U H114 109.8 . . ?
C04C C04U H114 109.8 . . ?
H113 C04U H114 108.3 . . ?
C03R C04V H115 109.5 . . ?
C03R C04V H116 109.5 . . ?
H115 C04V H116 109.5 . . ?
C03R C04V H117 109.5 . . ?
H115 C04V H117 109.5 . . ?
H116 C04V H117 109.5 . . ?
C04P C04W C046 121.7(9) . . ?
C04P C04W H118 119.1 . . ?
C046 C04W H118 119.1 . . ?
C04N C04X C04Z 112.9(8) . . ?
C04N C04X H119 109.0 . . ?
C04Z C04X H119 109.0 . . ?
C04N C04X H120 109.0 . . ?
C04Z C04X H120 109.0 . . ?
H119 C04X H120 107.8 . . ?
C047 C04Y C041 112.7(9) . . ?
C047 C04Y H121 109.1 . . ?
C041 C04Y H121 109.1 . . ?
C047 C04Y H122 109.1 . . ?
C041 C04Y H122 109.1 . . ?
H121 C04Y H122 107.8 . . ?
N4A C04Z C04X 114.8(8) . . ?
N4A C04Z C03L 110.5(9) . . ?
C04X C04Z C03L 112.9(8) . . ?
N4A C04Z H123 106.0 . . ?
C04X C04Z H123 106.0 . . ?
C03L C04Z H123 106.0 . . ?
C04I C050 H124 109.5 . . ?
C04I C050 H125 109.5 . . ?
H124 C050 H125 109.5 . . ?
C04I C050 H126 109.5 . . ?
H124 C050 H126 109.5 . . ?
H125 C050 H126 109.5 . . ?
C053 C052 C01U 110.0(8) . . ?
C053 C052 H127 109.7 . . ?
C01U C052 H127 109.7 . . ?
C053 C052 H128 109.7 . . ?
C01U C052 H128 109.7 . . ?
H127 C052 H128 108.2 . . ?
C04M C053 C052 111.1(8) . . ?
C04M C053 H129 109.4 . . ?
C052 C053 H129 109.4 . . ?
C04M C053 H130 109.4 . . ?
C052 C053 H130 109.4 . . ?
H129 C053 H130 108.0 . . ?
N2 C057 C05D 106.4(9) . . ?
N2 C057 C058 108.7(9) . . ?
C05D C057 C058 113.6(11) . . ?
N2 C057 H131 109.4 . . ?
C05D C057 H131 109.4 . . ?
C058 C057 H131 109.4 . . ?
N3C C058 C05C 110.2(11) . . ?
N3C C058 C057 110.5(10) . . ?
C05C C058 C057 109.6(11) . . ?
N3C C058 H132 108.8 . . ?
C05C C058 H132 108.8 . . ?
C057 C058 H132 108.8 . . ?
C04R C059 H133 109.5 . . ?
C04R C059 H134 109.5 . . ?
H133 C059 H134 109.5 . . ?
C04R C059 H135 109.5 . . ?
H133 C059 H135 109.5 . . ?
H134 C059 H135 109.5 . . ?
C05B C05A C05D 108.7(11) . . ?
C05B C05A H136 110.0 . . ?
C05D C05A H136 110.0 . . ?
C05B C05A H137 110.0 . . ?
C05D C05A H137 110.0 . . ?
H136 C05A H137 108.3 . . ?
C05A C05B C05C 116.0(12) . . ?
C05A C05B H138 108.3 . . ?
C05C C05B H138 108.3 . . ?
C05A C05B H139 108.3 . . ?
C05C C05B H139 108.3 . . ?
H138 C05B H139 107.4 . . ?
C058 C05C C05B 108.2(12) . . ?
C058 C05C H05A 110.1 . . ?
C05B C05C H05A 110.1 . . ?
C058 C05C H05B 110.1 . . ?
C05B C05C H05B 110.1 . . ?
H05A C05C H05B 108.4 . . ?
C057 C05D C05A 105.4(11) . . ?
C057 C05D H141 110.7 . . ?
C05A C05D H141 110.7 . . ?
C057 C05D H142 110.7 . . ?
C05A C05D H142 110.7 . . ?
H141 C05D H142 108.8 . . ?

_refine_diff_density_max         0.417
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_qq
_database_code_depnum_ccdc_archive 'CCDC 2114817'
loop_
_audit_author_name
_audit_author_address
'Liu Chao'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2021-10-10 deposited with the CCDC.	2022-05-20 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         ?
_chemical_formula_sum            'C156 H144 Cl6 N12 O6'
_chemical_formula_weight         2495.52

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   14.1106(3)
_cell_length_b                   40.2961(10)
_cell_length_c                   15.5297(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.091(2)
_cell_angle_gamma                90
_cell_volume                     8665.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16836
_cell_measurement_theta_min      3.0870
_cell_measurement_theta_max      69.6290

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_F_000             2628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.280
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64513
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         73.116
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.699
_diffrn_reflns_point_group_measured_fraction_full 0.727
_reflns_number_total             24287
_reflns_number_gt                19961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.442
_reflns_Friedel_fraction_max     0.435
_reflns_Friedel_fraction_full    0.462

_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1105P)²+0.1616P] 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 5209 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.035(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         24287
_refine_ls_number_parameters     1627
_refine_ls_number_restraints     4192
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

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
C127 C 0.2620(4) 0.48831(14) 0.6569(3) 0.0795(12) Uani 1 1 d . U . . .
H1 H 0.2632 0.5075 0.6196 0.095 Uiso 1 1 calc R U . . .
H2B H 0.2753 0.4688 0.6244 0.095 Uiso 1 1 calc R U . . .
Cl01 Cl 0.53052(10) 0.36143(4) 1.12192(8) 0.0829(3) Uani 1 1 d . . . . .
Cl02 Cl -0.14262(9) 0.55065(4) 0.46893(10) 0.0861(4) Uani 1 1 d . . . . .
Cl03 Cl 0.76868(10) 0.40844(5) 0.22889(8) 0.1011(5) Uani 1 1 d . . . . .
Cl04 Cl 0.51146(14) 0.63031(4) 0.18466(8) 0.1013(5) Uani 1 1 d . . . . .
Cl05 Cl 1.12220(11) 0.44696(4) 0.89307(11) 0.1004(5) Uani 1 1 d . . . . .
Cl06 Cl 0.19073(10) 0.59959(5) 1.03579(11) 0.0983(5) Uani 1 1 d . . . . .
O4 O 0.4008(2) 0.50844(8) 0.4125(2) 0.0658(7) Uani 1 1 d . . . . .
N1 N 0.0526(2) 0.33878(9) 0.6869(2) 0.0557(8) Uani 1 1 d . . . . .
O2 O 0.6607(2) 0.51568(8) 0.5499(2) 0.0647(7) Uani 1 1 d . . . . .
N2A N 0.5342(2) 0.27709(9) 0.5493(2) 0.0536(7) Uani 1 1 d . . . . .
N3B N 0.4668(2) 0.26671(9) 0.7068(2) 0.0570(8) Uani 1 1 d . . . . .
O3C O 0.3353(3) 0.49166(9) 0.7336(2) 0.0822(10) Uani 1 1 d . . . . .
N4D N -0.0644(2) 0.36152(9) 0.5248(2) 0.0585(8) Uani 1 1 d . . . . .
C1E C 0.3936(3) 0.31868(10) 0.7401(2) 0.0498(8) Uani 1 1 d . U . . .
O5F O 0.3233(3) 0.56608(9) 0.61412(19) 0.0722(9) Uani 1 1 d . U . . .
N7G N 0.1147(3) 0.38640(9) 0.1816(2) 0.0619(9) Uani 1 1 d . . . . .
N8H N 0.2742(3) 0.34189(10) 0.1963(2) 0.0595(8) Uani 1 1 d . . . . .
O6I O 0.6427(3) 0.43919(10) 0.7058(2) 0.0883(12) Uani 1 1 d . . . . .
N10J N 0.8757(3) 0.69041(11) 0.5648(3) 0.0724(11) Uani 1 1 d . . . . .
N12K N 0.4726(3) 0.72766(10) 0.6781(2) 0.0666(9) Uani 1 1 d . . . . .
C2L C 0.3623(3) 0.40613(10) 0.8188(2) 0.0498(7) Uani 1 1 d . U . . .
C00M C 0.4577(3) 0.31716(10) 0.4472(3) 0.0532(8) Uani 1 1 d . U . . .
N9N N 1.0145(3) 0.64441(10) 0.6591(2) 0.0685(10) Uani 1 1 d . . . . .
C3O C 0.4615(3) 0.28465(10) 0.4911(3) 0.0537(8) Uani 1 1 d . U . . .
H3O H 0.4107 0.2697 0.4761 0.064 Uiso 1 1 calc R U . . .
C4P C 0.4430(3) 0.44567(11) 0.9285(3) 0.0556(8) Uani 1 1 d . U . . .
C00Q C 0.6454(3) 0.43080(12) 0.6215(3) 0.0591(9) Uani 1 1 d . U . . .
N11R N 0.9694(3) 0.61817(12) 1.0559(2) 0.0755(11) Uani 1 1 d . . . . .
C5S C 0.2471(3) 0.48114(11) 0.4080(3) 0.0568(9) Uani 1 1 d . U . . .
H4S H 0.2724 0.4613 0.3916 0.068 Uiso 1 1 calc R U . . .
C00T C 0.1761(3) 0.54077(10) 0.4572(2) 0.0525(8) Uani 1 1 d . U . . .
C6U C 0.9000(3) 0.49632(11) 0.7467(3) 0.0553(8) Uani 1 1 d . U . . .
C00V C 0.4189(3) 0.41233(10) 0.9050(2) 0.0502(8) Uani 1 1 d . U . . .
C7W C 0.9133(3) 0.55850(12) 0.7804(3) 0.0613(9) Uani 1 1 d . U . . .
C8X C 0.1235(3) 0.32133(11) 0.6804(3) 0.0551(8) Uani 1 1 d . U . . .
H5X H 0.1124 0.3010 0.6521 0.066 Uiso 1 1 calc R U . . .
C9Y C 0.2989(3) 0.30993(11) 0.7082(3) 0.0523(8) Uani 1 1 d . U . . .
H6Y H 0.2854 0.2893 0.6816 0.063 Uiso 1 1 calc R U . . .
C10Z C 0.2736(3) 0.53885(10) 0.4483(2) 0.0548(8) Uani 1 1 d . U . . .
C11 C 0.5542(3) 0.64576(10) 0.5395(2) 0.0548(8) Uani 1 1 d . U . . .
C12 C 0.7072(3) 0.44946(11) 0.5822(3) 0.0541(8) Uani 1 1 d . U . . .
C13 C 0.2239(3) 0.33110(10) 0.7148(2) 0.0503(8) Uani 1 1 d . U . . .
C14 C 0.5196(3) 0.34253(11) 0.4846(3) 0.0552(8) Uani 1 1 d . U . . .
H7 H 0.5587 0.3389 0.5392 0.066 Uiso 1 1 calc R U . . .
C15 C 0.0580(3) 0.40031(11) 0.3140(3) 0.0587(9) Uani 1 1 d . U . . .
C16 C 0.5254(3) 0.67186(10) 0.5857(2) 0.0529(8) Uani 1 1 d . U . . .
H8 H 0.4622 0.6729 0.5949 0.064 Uiso 1 1 calc R U . . .
C17 C 0.0992(3) 0.43181(11) 0.3266(3) 0.0589(9) Uani 1 1 d . U . . .
H9 H 0.1302 0.4406 0.2840 0.071 Uiso 1 1 calc R U . . .
O1 O 0.5962(3) 0.49372(10) 0.8604(4) 0.1094(15) Uani 1 1 d . U . . .
C18 C 0.3967(3) 0.32288(11) 0.3667(3) 0.0556(9) Uani 1 1 d . U . . .
H10 H 0.3537 0.3065 0.3418 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4372(3) 0.60491(11) 0.5730(3) 0.0563(8) Uani 1 1 d . U . . .
H11 H 0.4534 0.6124 0.6306 0.068 Uiso 1 1 calc R U . . .
C20A C 0.9438(3) 0.58515(12) 0.7376(3) 0.0607(9) Uani 1 1 d . U . . .
H12A H 0.9407 0.5840 0.6773 0.073 Uiso 1 1 calc R U . . .
C21B C 0.4757(3) 0.29653(11) 0.7297(3) 0.0537(8) Uani 1 1 d . U . . .
H13B H 0.5376 0.3055 0.7410 0.064 Uiso 1 1 calc R U . . .
C22C C 0.5400(3) 0.24463(11) 0.5900(3) 0.0545(8) Uani 1 1 d . U . . .
H14C H 0.4815 0.2318 0.5674 0.065 Uiso 1 1 calc R U . . .
C23D C 0.4139(3) 0.56260(12) 0.9440(3) 0.0620(9) Uani 1 1 d . U . . .
C24E C 0.5856(3) 0.40671(12) 0.5718(3) 0.0606(9) Uani 1 1 d . U . . .
H24E H 0.5399 0.3959 0.5976 0.073 Uiso 1 1 calc DR U . . .
C25F C 0.4137(3) 0.34987(11) 0.7777(3) 0.0531(8) Uani 1 1 d . U . . .
H16F H 0.4775 0.3559 0.7993 0.064 Uiso 1 1 calc R U . . .
C26G C 0.3396(3) 0.37239(10) 0.7837(2) 0.0496(8) Uani 1 1 d . U . . .
C27H C 0.3840(3) 0.58250(10) 0.4019(2) 0.0520(8) Uani 1 1 d . U . . .
C28I C 0.3075(3) 0.50933(11) 0.4222(3) 0.0552(8) Uani 1 1 d . U . . .
C29J C 0.5590(4) 0.72457(11) 0.6699(3) 0.0621(9) Uani 1 1 d . U . . .
H17J H 0.6041 0.7401 0.6965 0.075 Uiso 1 1 calc R U . . .
C30K C 0.4830(3) 0.61883(10) 0.5103(2) 0.0504(8) Uani 1 1 d . U . . .
C31L C 0.1534(3) 0.48200(11) 0.4173(3) 0.0548(8) Uani 1 1 d . U . . .
C32M C 0.8486(3) 0.46947(11) 0.6978(3) 0.0545(8) Uani 1 1 d . U . . .
C33N C 0.9859(3) 0.48814(12) 0.8092(3) 0.0619(9) Uani 1 1 d . U . . .
H18N H 1.0216 0.5049 0.8416 0.074 Uiso 1 1 calc R U . . .
C34O C 0.5915(3) 0.69682(11) 0.6189(3) 0.0589(9) Uani 1 1 d . U . . .
C35P C 0.3851(3) 0.53001(11) 0.9219(3) 0.0585(8) Uani 1 1 d . U . . .
C36Q C 0.5917(3) 0.39865(11) 0.4890(3) 0.0548(8) Uani 1 1 d . U . . .
C37R C 0.2458(2) 0.36265(10) 0.7521(2) 0.0472(7) Uani 1 1 d . U . . .
H19R H 0.1957 0.3773 0.7556 0.057 Uiso 1 1 calc R U . . .
C38S C 0.0954(3) 0.45040(11) 0.4006(3) 0.0577(8) Uani 1 1 d . U . . .
C39T C 0.3666(3) 0.57971(11) 0.5522(3) 0.0567(8) Uani 1 1 d . U . . .
C40U C 0.4447(3) 0.38639(11) 0.9651(2) 0.0519(8) Uani 1 1 d . U . . .
H20U H 0.4261 0.3647 0.9499 0.062 Uiso 1 1 calc R U . . .
C41V C 0.5514(3) 0.24963(11) 0.6906(3) 0.0572(9) Uani 1 1 d . U . . .
H21V H 0.6084 0.2634 0.7114 0.069 Uiso 1 1 calc R U . . .
C42W C 0.4180(3) 0.47229(11) 0.8703(3) 0.0610(9) Uani 1 1 d . U . . .
C43X C 0.4960(3) 0.62224(11) 0.3527(3) 0.0603(9) Uani 1 1 d . U . . .
H22X H 0.5433 0.6385 0.3648 0.072 Uiso 1 1 calc R U . . .
C44Y C 0.1352(3) 0.57101(11) 0.4845(3) 0.0600(9) Uani 1 1 d . U . . .
H23Y H 0.1747 0.5895 0.4974 0.072 Uiso 1 1 calc R U . . .
C45Z C 0.4563(3) 0.60747(10) 0.4218(2) 0.0537(8) Uani 1 1 d . U . . .
C46 C 0.3335(3) 0.43256(11) 0.7641(3) 0.0581(9) Uani 1 1 d . U . . .
H24 H 0.2953 0.4285 0.7093 0.070 Uiso 1 1 calc R U . . .
C47 C 0.2921(3) 0.51948(13) 0.9351(3) 0.0647(10) Uani 1 1 d . U . . .
H25 H 0.2726 0.4978 0.9215 0.078 Uiso 1 1 calc R U . . .
C48 C 0.5399(4) 0.60756(13) 0.9478(3) 0.0731(10) Uani 1 1 d . U . . .
C49 C 0.7639(3) 0.47683(11) 0.6322(3) 0.0540(8) Uani 1 1 d . U . . .
C50 C 0.4641(3) 0.37784(11) 0.3627(3) 0.0576(9) Uani 1 1 d . U . . .
H26 H 0.4660 0.3980 0.3339 0.069 Uiso 1 1 calc R U . . .
C51 C 0.3996(3) 0.35276(11) 0.3235(3) 0.0562(9) Uani 1 1 d . U . . .
C52 C 0.7884(3) 0.53519(11) 0.6650(3) 0.0575(9) Uani 1 1 d . U . . .
H27 H 0.7681 0.5569 0.6529 0.069 Uiso 1 1 calc R U . . .
C53 C -0.0421(3) 0.32459(12) 0.6529(3) 0.0590(9) Uani 1 1 d . U . . .
H28 H -0.0344 0.3056 0.6154 0.071 Uiso 1 1 calc R U . . .
C54 C 1.0420(4) 0.67632(13) 0.6254(3) 0.0713(11) Uani 1 1 d . U . . .
H29 H 1.0403 0.6934 0.6700 0.086 Uiso 1 1 calc R U . . .
C55 C 0.6546(4) 0.19843(13) 0.7169(3) 0.0728(12) Uani 1 1 d . U . . .
H30A H 0.7118 0.2112 0.7411 0.087 Uiso 1 1 calc R U . . .
H31B H 0.6604 0.1769 0.7451 0.087 Uiso 1 1 calc R U . . .
C56A C 0.3423(3) 0.56790(10) 0.4682(2) 0.0525(8) Uani 1 1 d . U . . .
C57B C 0.8813(3) 0.43709(12) 0.7156(3) 0.0628(9) Uani 1 1 d . U . . .
H32B H 0.8461 0.4196 0.6861 0.075 Uiso 1 1 calc R U . . .
C58C C 0.3592(3) 0.46540(12) 0.7875(3) 0.0634(9) Uani 1 1 d . U . . .
C59D C 0.7360(3) 0.50894(11) 0.6172(3) 0.0553(8) Uani 1 1 d . U . . .
C60E C -0.0404(3) 0.39176(12) 0.5241(3) 0.0622(10) Uani 1 1 d . U . . .
H33E H -0.0516 0.4055 0.5692 0.075 Uiso 1 1 calc R U . . .
N5F N 0.4768(4) 0.72274(11) 0.8627(3) 0.0844(13) Uani 1 1 d . . . . .
C61G C 0.6591(3) 0.41536(11) 0.4470(3) 0.0528(8) Uani 1 1 d . U . . .
C62H C 0.8683(3) 0.52922(11) 0.7288(3) 0.0560(8) Uani 1 1 d . U . . .
C63I C 0.4480(3) 0.50671(12) 0.8934(3) 0.0646(9) Uani 1 1 d . U . . .
C64J C 0.2314(4) 0.54035(14) 0.9671(3) 0.0720(11) Uani 1 1 d . U . . .
H34J H 0.1698 0.5335 0.9723 0.086 Uiso 1 1 calc R U . . .
C65K C 0.0052(3) 0.40604(11) 0.4534(3) 0.0605(9) Uani 1 1 d . U . . .
C66L C 0.3512(3) 0.58404(12) 0.9793(3) 0.0644(10) Uani 1 1 d . U . . .
H35L H 0.3697 0.6058 0.9934 0.077 Uiso 1 1 calc R U . . .
C67M C 0.2648(4) 0.57297(14) 0.9923(3) 0.0702(11) Uani 1 1 d . U . . .
C68N C 0.6485(4) 0.19408(13) 0.6194(3) 0.0688(11) Uani 1 1 d . U . . .
H36A H 0.5970 0.1786 0.5971 0.083 Uiso 1 1 calc R U . . .
H37B H 0.7085 0.1847 0.6090 0.083 Uiso 1 1 calc R U . . .
C69O C 0.2228(4) 0.35416(12) 0.1109(2) 0.0644(10) Uani 1 1 d . U . . .
H38O H 0.2530 0.3749 0.0976 0.077 Uiso 1 1 calc R U . . .
C70P C 0.4986(3) 0.39362(12) 1.0480(3) 0.0607(9) Uani 1 1 d . U . . .
C71Q C 0.5657(4) 0.21609(13) 0.7356(3) 0.0677(10) Uani 1 1 d . U . . .
H39A H 0.5092 0.2024 0.7155 0.081 Uiso 1 1 calc R U . . .
H40B H 0.5721 0.2191 0.7984 0.081 Uiso 1 1 calc R U . . .
C72R C 0.5251(3) 0.37268(11) 0.4444(3) 0.0562(8) Uani 1 1 d . U . . .
C73S C -0.0188(3) 0.54634(12) 0.4686(3) 0.0604(9) Uani 1 1 d . U . . .
C74T C 0.1186(3) 0.36106(12) 0.1147(2) 0.0611(9) Uani 1 1 d . U . . .
H41T H 0.0879 0.3406 0.1300 0.073 Uiso 1 1 calc R U . . .
C75U C 0.9794(3) 0.61399(13) 0.7828(3) 0.0662(10) Uani 1 1 d . U . . .
C76V C 0.7160(3) 0.44173(11) 0.4949(3) 0.0519(8) Uani 1 1 d . U . . .
C77W C 0.4626(4) 0.61183(12) 0.2687(3) 0.0652(10) Uani 1 1 d . U . . .
C78X C 0.5005(3) 0.45130(12) 1.0145(3) 0.0629(9) Uani 1 1 d . U . . .
H42X H 0.5199 0.4728 1.0315 0.076 Uiso 1 1 calc R U . . .
C79Y C 0.5270(3) 0.42568(13) 1.0714(3) 0.0675(10) Uani 1 1 d . U . . .
H43Y H 0.5646 0.4298 1.1264 0.081 Uiso 1 1 calc R U . . .
C80Z C 0.9721(4) 0.68554(14) 0.5443(3) 0.0732(11) Uani 1 1 d . U . . .
H44Z H 0.9688 0.6674 0.5019 0.088 Uiso 1 1 calc R U . . .
C81 C -0.1072(3) 0.35033(12) 0.5980(3) 0.0631(10) Uani 1 1 d . U . . .
H45 H -0.1143 0.3694 0.6353 0.076 Uiso 1 1 calc R U . . .
C82 C 0.6480(3) 0.64491(11) 0.5243(3) 0.0588(9) Uani 1 1 d . U . . .
H46 H 0.6671 0.6274 0.4926 0.071 Uiso 1 1 calc R U . . .
C83 C 0.7153(3) 0.67029(12) 0.5563(3) 0.0619(9) Uani 1 1 d . U . . .
C84 C 0.0652(3) 0.37934(12) 0.2399(3) 0.0640(10) Uani 1 1 d . U . . .
H47 H 0.0315 0.3594 0.2344 0.077 Uiso 1 1 calc R U . . .
C85 C 1.0075(3) 0.64330(13) 0.7394(3) 0.0686(11) Uani 1 1 d . U . . .
H48 H 1.0212 0.6625 0.7726 0.082 Uiso 1 1 calc R U . . .
C86 C 0.0411(4) 0.57324(12) 0.4917(3) 0.0652(10) Uani 1 1 d . U . . .
H49 H 0.0173 0.5927 0.5120 0.078 Uiso 1 1 calc R U . . .
C87 C 0.6293(3) 0.22687(11) 0.5694(3) 0.0600(9) Uani 1 1 d . U . . .
H50A H 0.6198 0.2226 0.5068 0.072 Uiso 1 1 calc R U . . .
H51B H 0.6852 0.2412 0.5851 0.072 Uiso 1 1 calc R U . . .
C88 C 0.8130(4) 0.66868(13) 0.5389(3) 0.0675(10) Uani 1 1 d . U . . .
H52 H 0.8296 0.6508 0.5071 0.081 Uiso 1 1 calc R U . . .
C89 C 0.9184(3) 0.56090(13) 0.8721(3) 0.0651(10) Uani 1 1 d . U . . .
H53 H 0.8999 0.5428 0.9021 0.078 Uiso 1 1 calc R U . . .
C90 C 0.4871(5) 0.63382(13) 0.9032(4) 0.0807(12) Uani 1 1 d . U . . .
H54 H 0.4292 0.6296 0.8647 0.097 Uiso 1 1 calc R U . . .
N6A N 0.8002(4) 0.63044(13) 1.1262(3) 0.0889(12) Uani 1 1 d . U . . .
C91B C 0.0482(3) 0.43694(11) 0.4649(3) 0.0605(9) Uani 1 1 d . U . . .
H55B H 0.0460 0.4490 0.5155 0.073 Uiso 1 1 calc R U . . .
C92C C 0.1138(3) 0.51274(11) 0.4410(2) 0.0575(8) Uani 1 1 d . U . . .
C93D C 0.3403(3) 0.36062(12) 0.2375(3) 0.0575(9) Uani 1 1 d . U . . .
H56D H 0.3517 0.3806 0.2115 0.069 Uiso 1 1 calc R U . . .
C94E C 0.3549(3) 0.57316(11) 0.3112(3) 0.0577(9) Uani 1 1 d . U . . .
H57E H 0.3087 0.5566 0.2966 0.069 Uiso 1 1 calc R U . . .
C95F C 0.5210(4) 0.66614(13) 0.9164(4) 0.0796(12) Uani 1 1 d . U . . .
C96H C 0.5062(4) 0.57332(12) 0.9312(3) 0.0711(10) Uani 1 1 d . U . . .
C97I C 1.1464(4) 0.67347(16) 0.6094(4) 0.0841(13) Uani 1 1 d . U . . .
H58A H 1.1901 0.6692 0.6645 0.101 Uiso 1 1 calc R U . . .
H59B H 1.1507 0.6550 0.5701 0.101 Uiso 1 1 calc R U . . .
C98J C 0.3923(4) 0.58760(12) 0.2460(3) 0.0653(10) Uani 1 1 d . U . . .
H60J H 0.3714 0.5814 0.1878 0.078 Uiso 1 1 calc R U . . .
C99K C -0.0842(3) 0.31267(15) 0.7285(3) 0.0738(12) Uani 1 1 d . U . . .
H61A H -0.0887 0.3310 0.7678 0.089 Uiso 1 1 calc R U . . .
H62B H -0.0421 0.2960 0.7608 0.089 Uiso 1 1 calc R U . . .
C100 C 0.0143(3) 0.51626(11) 0.4445(3) 0.0598(9) Uani 1 1 d . U . . .
H63 H -0.0279 0.4985 0.4306 0.072 Uiso 1 1 calc R U . . .
C101 C 0.6269(4) 0.61463(13) 1.0025(4) 0.0760(11) Uani 1 1 d . U . . .
H64 H 0.6638 0.5971 1.0299 0.091 Uiso 1 1 calc R U . . .
C102 C -0.1850(3) 0.29776(16) 0.6964(4) 0.0812(13) Uani 1 1 d . U . . .
H65A H -0.1798 0.2779 0.6621 0.097 Uiso 1 1 calc R U . . .
H66B H -0.2131 0.2915 0.7464 0.097 Uiso 1 1 calc R U . . .
C103 C 0.6770(3) 0.40602(12) 0.3635(3) 0.0598(9) Uani 1 1 d . U . . .
H67 H 0.6417 0.3888 0.3326 0.072 Uiso 1 1 calc R U . . .
C104 C 0.0091(3) 0.38789(11) 0.3778(3) 0.0625(10) Uani 1 1 d . U . . .
H68 H -0.0211 0.3673 0.3695 0.075 Uiso 1 1 calc R U . . .
C105 C 0.9495(4) 0.59137(14) 1.0116(3) 0.0720(11) Uani 1 1 d . U . . .
H69 H 0.9343 0.5725 1.0406 0.086 Uiso 1 1 calc R U . . .
C106 C 0.9496(3) 0.58912(13) 0.9181(3) 0.0666(10) Uani 1 1 d . U . . .
C107 C -0.2056(3) 0.33520(15) 0.5654(4) 0.0809(13) Uani 1 1 d . U . . .
H70C H -0.2475 0.3516 0.5319 0.097 Uiso 1 1 calc R U . . .
H71D H -0.1994 0.3168 0.5268 0.097 Uiso 1 1 calc R U . . .
C108 C 0.7825(3) 0.45803(12) 0.4517(3) 0.0617(9) Uani 1 1 d . U . . .
H72 H 0.8184 0.4757 0.4797 0.074 Uiso 1 1 calc R U . . .
C109 C 0.7954(3) 0.44884(14) 0.3719(3) 0.0685(11) Uani 1 1 d . U . . .
H73 H 0.8385 0.4604 0.3446 0.082 Uiso 1 1 calc R U . . .
C110 C 0.5384(4) 0.51725(13) 0.8847(3) 0.0722(10) Uani 1 1 d . U . . .
C111 C 1.0149(3) 0.45638(13) 0.8213(3) 0.0684(11) Uani 1 1 d . U . . .
C112 C 0.6616(4) 0.64649(14) 1.0181(4) 0.0802(12) Uani 1 1 d . U . . .
C113 C 0.3734(4) 0.77731(13) 0.6684(4) 0.0750(11) Uani 1 1 d . U . . .
H74A H 0.3172 0.7639 0.6448 0.090 Uiso 1 1 calc R U . . .
H75B H 0.4006 0.7854 0.6197 0.090 Uiso 1 1 calc R U . . .
C114 C 0.7435(3) 0.42160(13) 0.3293(3) 0.0654(10) Uani 1 1 d . U . . .
C115 C 0.5669(4) 0.55017(13) 0.9036(4) 0.0755(11) Uani 1 1 d . U . . .
H76 H 0.6284 0.5567 0.8975 0.091 Uiso 1 1 calc R U . . .
C116 C 0.6828(3) 0.69614(11) 0.6035(3) 0.0618(10) Uani 1 1 d . U . . .
H77 H 0.7249 0.7133 0.6249 0.074 Uiso 1 1 calc R U . . .
C117 C 0.4469(4) 0.75619(12) 0.7271(3) 0.0746(11) Uani 1 1 d . U . . .
H78 H 0.5050 0.7695 0.7477 0.089 Uiso 1 1 calc R U . . .
C118 C 0.4606(5) 0.69264(13) 0.8651(4) 0.0814(12) Uani 1 1 d . U . . .
H79 H 0.4030 0.6855 0.8303 0.098 Uiso 1 1 calc R U . . .
C119 C 0.9649(3) 0.43023(13) 0.7761(3) 0.0702(11) Uani 1 1 d . U . . .
H80 H 0.9867 0.4085 0.7860 0.084 Uiso 1 1 calc R U . . .
C120 C 0.7558(5) 0.65228(15) 1.0764(4) 0.0847(12) Uani 1 1 d . U . . .
H81 H 0.7836 0.6732 1.0764 0.102 Uiso 1 1 calc R U . . .
C121 C 0.4072(5) 0.74367(13) 0.8071(4) 0.0831(12) Uani 1 1 d . U . . .
H82 H 0.3495 0.7303 0.7854 0.100 Uiso 1 1 calc R U . . .
C122 C 1.0055(5) 0.71686(17) 0.5040(4) 0.0930(15) Uani 1 1 d . U . . .
H83 H 0.9626 0.7212 0.4484 0.112 Uiso 1 1 calc R U . . .
H84B H 1.0009 0.7355 0.5425 0.112 Uiso 1 1 calc R U . . .
C123 C 0.4355(4) 0.48026(14) 0.3693(4) 0.0753(12) Uani 1 1 d . U . . .
H85C H 0.3880 0.4738 0.3182 0.090 Uiso 1 1 calc R U . . .
H86D H 0.4468 0.4615 0.4091 0.090 Uiso 1 1 calc R U . . .
C124 C 0.3427(5) 0.80651(14) 0.7184(4) 0.0838(13) Uani 1 1 d . U . . .
H87E H 0.3972 0.8213 0.7360 0.101 Uiso 1 1 calc R U . . .
H88F H 0.2921 0.8188 0.6802 0.101 Uiso 1 1 calc R U . . .
C125 C -0.2502(3) 0.32317(16) 0.6400(4) 0.0882(15) Uani 1 1 d . U . . .
H89G H -0.3123 0.3131 0.6168 0.106 Uiso 1 1 calc R U . . .
H90H H -0.2610 0.3419 0.6762 0.106 Uiso 1 1 calc R U . . .
C126 C 0.0758(5) 0.34908(18) -0.0488(3) 0.0997(16) Uani 1 1 d . U . . .
H91I H 0.0410 0.3288 -0.0414 0.120 Uiso 1 1 calc R U . . .
H92J H 0.0471 0.3586 -0.1051 0.120 Uiso 1 1 calc R U . . .
C128 C 0.6064(5) 0.67233(14) 0.9725(4) 0.0854(13) Uani 1 1 d . U . . .
H93 H 0.6285 0.6941 0.9807 0.102 Uiso 1 1 calc R U . . .
C129 C 0.9812(3) 0.61625(13) 0.8724(3) 0.0655(10) Uani 1 1 d . U . . .
H94 H 1.0031 0.6356 0.9025 0.079 Uiso 1 1 calc R U . . .
C130 C 0.3772(5) 0.77300(15) 0.8565(4) 0.0895(14) Uani 1 1 d . U . . .
H95A H 0.3483 0.7650 0.9044 0.107 Uiso 1 1 calc R U . . .
H96B H 0.4341 0.7858 0.8815 0.107 Uiso 1 1 calc R U . . .
C131 C 0.1699(5) 0.48531(18) 0.6779(4) 0.0942(17) Uani 1 1 d . U . . .
H97C H 0.1644 0.4642 0.7050 0.141 Uiso 1 1 calc R U . . .
H98D H 0.1216 0.4870 0.6253 0.141 Uiso 1 1 calc R U . . .
H99E H 0.1606 0.5027 0.7177 0.141 Uiso 1 1 calc R U . . .
C132 C 0.3063(5) 0.79520(16) 0.7985(4) 0.0968(15) Uani 1 1 d . U . . .
H100 H 0.2934 0.8145 0.8319 0.116 Uiso 1 1 calc R U . . .
H101 H 0.2459 0.7833 0.7803 0.116 Uiso 1 1 calc R U . . .
C133 C 1.1754(4) 0.70495(18) 0.5699(4) 0.0946(15) Uani 1 1 d . U . . .
H102 H 1.1788 0.7227 0.6125 0.113 Uiso 1 1 calc R U . . .
H103 H 1.2392 0.7021 0.5565 0.113 Uiso 1 1 calc R U . . .
C134 C 0.1797(5) 0.34077(18) -0.0485(3) 0.0963(15) Uani 1 1 d . U . . .
H104 H 0.2121 0.3603 -0.0653 0.116 Uiso 1 1 calc R U . . .
H105 H 0.1826 0.3236 -0.0918 0.116 Uiso 1 1 calc R U . . .
C135 C 0.3234(5) 0.58426(19) 0.6968(3) 0.0945(16) Uani 1 1 d . U . . .
H106 H 0.3820 0.5791 0.7385 0.113 Uiso 1 1 calc R U . . .
H107 H 0.3227 0.6079 0.6855 0.113 Uiso 1 1 calc R U . . .
C136 C 0.9696(5) 0.61569(18) 1.1512(3) 0.0912(14) Uani 1 1 d . U . . .
H108 H 0.9525 0.5930 1.1652 0.109 Uiso 1 1 calc R U . . .
C137 C 1.1073(5) 0.71450(18) 0.4890(4) 0.0969(16) Uani 1 1 d . U . . .
H109 H 1.1101 0.6982 0.4436 0.116 Uiso 1 1 calc R U . . .
H110 H 1.1265 0.7358 0.4686 0.116 Uiso 1 1 calc R U . . .
C138 C 0.8969(5) 0.63935(19) 1.1743(3) 0.0976(15) Uani 1 1 d . U . . .
H111 H 0.9128 0.6621 1.1600 0.117 Uiso 1 1 calc R U . . .
C139 C 0.2321(5) 0.32888(16) 0.0402(3) 0.0838(13) Uani 1 1 d . U . . .
H112 H 0.2999 0.3255 0.0387 0.101 Uiso 1 1 calc R U . . .
H113 H 0.2053 0.3078 0.0540 0.101 Uiso 1 1 calc R U . . .
C140 C 0.0647(5) 0.37381(16) 0.0249(3) 0.0913(15) Uani 1 1 d . U . . .
H114 H 0.0904 0.3953 0.0128 0.110 Uiso 1 1 calc R U . . .
H115 H -0.0033 0.3766 0.0265 0.110 Uiso 1 1 calc R U . . .
C141 C 0.5816(4) 0.53409(14) 0.5748(4) 0.0762(12) Uani 1 1 d . U . . .
H116 H 0.5391 0.5423 0.5226 0.091 Uiso 1 1 calc R U . . .
H117 H 0.6070 0.5530 0.6107 0.091 Uiso 1 1 calc R U . . .
C142 C 0.7035(5) 0.49967(19) 0.8813(6) 0.1184(17) Uani 1 1 d . U . . .
H118 H 0.7174 0.5159 0.9282 0.142 Uiso 1 1 calc R U . . .
H119 H 0.7230 0.5092 0.8300 0.142 Uiso 1 1 calc R U . . .
C143 C 0.5274(4) 0.49025(17) 0.3423(4) 0.0866(15) Uani 1 1 d . U . . .
H120 H 0.5157 0.5091 0.3039 0.130 Uiso 1 1 calc R U . . .
H121 H 0.5510 0.4721 0.3122 0.130 Uiso 1 1 calc R U . . .
H122 H 0.5745 0.4959 0.3934 0.130 Uiso 1 1 calc R U . . .
C144 C 0.6003(4) 0.41704(18) 0.7639(4) 0.0932(14) Uani 1 1 d D U . . .
H14A H 0.5411 0.4078 0.7301 0.112 Uiso 1 1 calc DR U . . .
H14B H 0.5825 0.4305 0.8102 0.112 Uiso 1 1 calc R U . . .
C145 C 0.9003(7) 0.6360(2) 1.2753(4) 0.1241(19) Uani 1 1 d . U . . .
H125 H 0.8538 0.6509 1.2930 0.149 Uiso 1 1 calc R U . . .
H126 H 0.8835 0.6135 1.2889 0.149 Uiso 1 1 calc R U . . .
C146 C 0.2415(5) 0.5757(2) 0.7338(4) 0.108(2) Uani 1 1 d . U . . .
H127 H 0.1834 0.5818 0.6938 0.162 Uiso 1 1 calc R U . . .
H128 H 0.2446 0.5872 0.7883 0.162 Uiso 1 1 calc R U . . .
H129 H 0.2414 0.5522 0.7440 0.162 Uiso 1 1 calc R U . . .
C147 C 1.0000(7) 0.6441(3) 1.3242(4) 0.136(2) Uani 1 1 d . U . . .
H130 H 1.0148 0.6670 1.3122 0.163 Uiso 1 1 calc R U . . .
H131 H 1.0015 0.6422 1.3867 0.163 Uiso 1 1 calc R U . . .
C148 C 1.0757(7) 0.6221(3) 1.3000(4) 0.131(2) Uani 1 1 d . U . . .
H132 H 1.0649 0.5994 1.3166 0.157 Uiso 1 1 calc R U . . .
H133 H 1.1388 0.6290 1.3314 0.157 Uiso 1 1 calc R U . . .
C149 C 0.7657(7) 0.4679(3) 0.9093(8) 0.155(3) Uani 1 1 d . U . . .
H134 H 0.8330 0.4736 0.9195 0.233 Uiso 1 1 calc R U . . .
H135 H 0.7523 0.4516 0.8634 0.233 Uiso 1 1 calc R U . . .
H136 H 0.7499 0.4590 0.9621 0.233 Uiso 1 1 calc R U . . .
C150 C 1.0726(6) 0.6239(2) 1.2022(4) 0.1160(18) Uani 1 1 d . U . . .
H137 H 1.1184 0.6083 1.1861 0.139 Uiso 1 1 calc R U . . .
H138 H 1.0908 0.6460 1.1867 0.139 Uiso 1 1 calc R U . . .
C151 C 0.5259(5) 0.5120(2) 0.6253(5) 0.115(2) Uani 1 1 d . U . . .
H139 H 0.5037 0.4928 0.5908 0.173 Uiso 1 1 calc R U . . .
H140 H 0.4714 0.5239 0.6384 0.173 Uiso 1 1 calc R U . . .
H141 H 0.5669 0.5052 0.6791 0.173 Uiso 1 1 calc R U . . .
C152 C 0.6615(8) 0.3889(3) 0.8058(9) 0.176(3) Uani 1 1 d D U . . .
H15A H 0.6861 0.3767 0.7616 0.264 Uiso 1 1 calc R U . . .
H15B H 0.6233 0.3744 0.8345 0.264 Uiso 1 1 calc R U . . .
H15C H 0.7145 0.3975 0.8482 0.264 Uiso 1 1 calc R U . . .


_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
C127 C131 1.406(9) . ?
C127 O3C 1.426(6) . ?
C127 H1 0.9700 . ?
C127 H2B 0.9700 . ?
Cl01 C70P 1.734(5) . ?
Cl02 C73S 1.756(4) . ?
Cl03 C114 1.747(4) . ?
Cl04 C77W 1.755(4) . ?
Cl05 C111 1.741(5) . ?
Cl06 C67M 1.723(5) . ?
O4 C28I 1.354(5) . ?
O4 C123 1.452(6) . ?
N1 C8X 1.243(5) . ?
N1 C53 1.457(5) . ?
O2 C59D 1.366(5) . ?
O2 C141 1.452(6) . ?
N2A C3O 1.268(5) . ?
N2A C22C 1.448(6) . ?
N3B C21B 1.252(6) . ?
N3B C41V 1.441(5) . ?
O3C C58C 1.351(6) . ?
N4D C60E 1.265(6) . ?
N4D C81 1.458(6) . ?
C1E C9Y 1.379(5) . ?
C1E C25F 1.392(6) . ?
C1E C21B 1.496(6) . ?
O5F C39T 1.352(5) . ?
O5F C135 1.478(6) . ?
N7G C84 1.278(6) . ?
N7G C74T 1.465(5) . ?
N8H C93D 1.272(5) . ?
N8H C69O 1.470(5) . ?
O6I C00Q 1.360(5) . ?
O6I C144 1.475(6) . ?
N10J C88 1.255(6) . ?
N10J C80Z 1.469(6) . ?
N12K C29J 1.256(6) . ?
N12K C117 1.462(6) . ?
C2L C46 1.374(6) . ?
C2L C00V 1.443(5) . ?
C2L C26G 1.477(6) . ?
C00M C18 1.394(6) . ?
C00M C14 1.397(6) . ?
C00M C3O 1.473(6) . ?
N9N C85 1.271(6) . ?
N9N C54 1.469(6) . ?
C3O H3O 0.9300 . ?
C4P C42W 1.403(6) . ?
C4P C00V 1.416(6) . ?
C4P C78X 1.441(6) . ?
C00Q C12 1.380(6) . ?
C00Q C24E 1.413(6) . ?
N11R C105 1.282(7) . ?
N11R C136 1.483(6) . ?
C5S C31L 1.358(6) . ?
C5S C28I 1.411(6) . ?
C5S H4S 0.9300 . ?
C00T C10Z 1.411(6) . ?
C00T C92C 1.424(6) . ?
C00T C44Y 1.446(6) . ?
C6U C62H 1.410(7) . ?
C6U C32M 1.436(6) . ?
C6U C33N 1.438(6) . ?
C00V C40U 1.402(6) . ?
C7W C20A 1.375(6) . ?
C7W C89 1.416(6) . ?
C7W C62H 1.497(6) . ?
C8X C13 1.468(5) . ?
C8X H5X 0.9300 . ?
C9Y C13 1.379(6) . ?
C9Y H6Y 0.9300 . ?
C10Z C28I 1.372(6) . ?
C10Z C56A 1.513(6) . ?
C11 C16 1.378(6) . ?
C11 C82 1.389(6) . ?
C11 C30K 1.489(6) . ?
C12 C76V 1.420(6) . ?
C12 C49 1.490(5) . ?
C13 C37R 1.407(6) . ?
C14 C72R 1.375(6) . ?
C14 H7 0.9300 . ?
C15 C17 1.395(6) . ?
C15 C104 1.404(6) . ?
C15 C84 1.446(6) . ?
C16 C34O 1.401(6) . ?
C16 H8 0.9300 . ?
C17 C38S 1.380(6) . ?
C17 H9 0.9300 . ?
O1 C110 1.351(6) . ?
O1 C142 1.505(8) . ?
C18 C51 1.382(6) . ?
C18 H10 0.9300 . ?
C19 C30K 1.387(5) . ?
C19 C39T 1.416(6) . ?
C19 H11 0.9300 . ?
C20A C75U 1.401(6) . ?
C20A H12A 0.9300 . ?
C21B H13B 0.9300 . ?
C22C C87 1.536(6) . ?
C22C C41V 1.552(6) . ?
C22C H14C 0.9800 . ?
C23D C35P 1.398(6) . ?
C23D C66L 1.420(6) . ?
C23D C96H 1.421(7) . ?
C24E C36Q 1.344(6) . ?
C24E H24E 0.9300 . ?
C25F C26G 1.401(6) . ?
C25F H16F 0.9300 . ?
C26G C37R 1.377(5) . ?
C27H C56A 1.409(5) . ?
C27H C45Z 1.424(6) . ?
C27H C94E 1.440(6) . ?
C29J C34O 1.493(6) . ?
C29J H17J 0.9300 . ?
C30K C45Z 1.429(5) . ?
C31L C92C 1.436(6) . ?
C31L C38S 1.509(6) . ?
C32M C57B 1.394(7) . ?
C32M C49 1.444(6) . ?
C33N C111 1.346(7) . ?
C33N H18N 0.9300 . ?
C34O C116 1.355(7) . ?
C35P C63I 1.420(6) . ?
C35P C47 1.431(6) . ?
C36Q C61G 1.422(6) . ?
C36Q C72R 1.486(5) . ?
C37R H19R 0.9300 . ?
C38S C91B 1.411(6) . ?
C39T C56A 1.368(6) . ?
C40U C70P 1.394(6) . ?
C40U H20U 0.9300 . ?
C41V C71Q 1.517(7) . ?
C41V H21V 0.9800 . ?
C42W C58C 1.418(6) . ?
C42W C63I 1.474(6) . ?
C43X C77W 1.365(6) . ?
C43X C45Z 1.431(5) . ?
C43X H22X 0.9300 . ?
C44Y C86 1.357(7) . ?
C44Y H23Y 0.9300 . ?
C46 C58C 1.401(6) . ?
C46 H24 0.9300 . ?
C47 C64J 1.360(7) . ?
C47 H25 0.9300 . ?
C48 C101 1.381(8) . ?
C48 C90 1.399(8) . ?
C48 C96H 1.466(7) . ?
C49 C59D 1.360(6) . ?
C50 C72R 1.405(6) . ?
C50 C51 1.416(6) . ?
C50 H26 0.9300 . ?
C51 C93D 1.468(6) . ?
C52 C62H 1.372(6) . ?
C52 C59D 1.416(6) . ?
C52 H27 0.9300 . ?
C53 C99K 1.494(6) . ?
C53 C81 1.531(6) . ?
C53 H28 0.9800 . ?
C54 C80Z 1.489(8) . ?
C54 C97I 1.545(7) . ?
C54 H29 0.9800 . ?
C55 C68N 1.510(7) . ?
C55 C71Q 1.519(7) . ?
C55 H30A 0.9700 . ?
C55 H31B 0.9700 . ?
C57B C119 1.387(7) . ?
C57B H32B 0.9300 . ?
C60E C65K 1.491(6) . ?
C60E H33E 0.9300 . ?
N5F C118 1.236(7) . ?
N5F C121 1.447(8) . ?
C61G C103 1.419(6) . ?
C61G C76V 1.449(5) . ?
C63I C110 1.375(7) . ?
C64J C67M 1.426(7) . ?
C64J H34J 0.9300 . ?
C65K C91B 1.382(6) . ?
C65K C104 1.393(6) . ?
C66L C67M 1.350(7) . ?
C66L H35L 0.9300 . ?
C68N C87 1.530(7) . ?
C68N H36A 0.9700 . ?
C68N H37B 0.9700 . ?
C69O C74T 1.508(7) . ?
C69O C139 1.522(7) . ?
C69O H38O 0.9800 . ?
C70P C79Y 1.381(7) . ?
C71Q H39A 0.9700 . ?
C71Q H40B 0.9700 . ?
C73S C100 1.377(7) . ?
C73S C86 1.379(7) . ?
C74T C140 1.542(6) . ?
C74T H41T 0.9800 . ?
C75U C129 1.389(6) . ?
C75U C85 1.452(7) . ?
C76V C108 1.415(6) . ?
C77W C98J 1.388(7) . ?
C78X C79Y 1.364(7) . ?
C78X H42X 0.9300 . ?
C79Y H43Y 0.9300 . ?
C80Z C122 1.523(7) . ?
C80Z H44Z 0.9800 . ?
C81 C107 1.512(6) . ?
C81 H45 0.9800 . ?
C82 C83 1.419(6) . ?
C82 H46 0.9300 . ?
C83 C116 1.400(6) . ?
C83 C88 1.457(7) . ?
C84 H47 0.9300 . ?
C85 H48 0.9300 . ?
C86 H49 0.9300 . ?
C87 H50A 0.9700 . ?
C87 H51B 0.9700 . ?
C88 H52 0.9300 . ?
C89 C106 1.370(6) . ?
C89 H53 0.9300 . ?
C90 C95F 1.389(7) . ?
C90 H54 0.9300 . ?
N6A C120 1.256(8) . ?
N6A C138 1.468(9) . ?
C91B H55B 0.9300 . ?
C92C C100 1.422(6) . ?
C93D H56D 0.9300 . ?
C94E C98J 1.359(6) . ?
C94E H57E 0.9300 . ?
C95F C128 1.368(9) . ?
C95F C118 1.497(9) . ?
C96H C115 1.389(7) . ?
C97I C133 1.500(9) . ?
C97I H58A 0.9700 . ?
C97I H59B 0.9700 . ?
C98J H60J 0.9300 . ?
C99K C102 1.536(6) . ?
C99K H61A 0.9700 . ?
C99K H62B 0.9700 . ?
C100 H63 0.9300 . ?
C101 C112 1.379(7) . ?
C101 H64 0.9300 . ?
C102 C125 1.533(8) . ?
C102 H65A 0.9700 . ?
C102 H66B 0.9700 . ?
C103 C114 1.322(6) . ?
C103 H67 0.9300 . ?
C104 H68 0.9300 . ?
C105 C106 1.455(6) . ?
C105 H69 0.9300 . ?
C106 C129 1.421(7) . ?
C107 C125 1.502(8) . ?
C107 H70C 0.9700 . ?
C107 H71D 0.9700 . ?
C108 C109 1.340(6) . ?
C108 H72 0.9300 . ?
C109 C114 1.412(7) . ?
C109 H73 0.9300 . ?
C110 C115 1.401(7) . ?
C111 C119 1.382(7) . ?
C112 C128 1.407(9) . ?
C112 C120 1.476(9) . ?
C113 C117 1.505(8) . ?
C113 C124 1.518(7) . ?
C113 H74A 0.9700 . ?
C113 H75B 0.9700 . ?
C115 H76 0.9300 . ?
C116 H77 0.9300 . ?
C117 C121 1.543(7) . ?
C117 H78 0.9800 . ?
C118 H79 0.9300 . ?
C119 H80 0.9300 . ?
C120 H81 0.9300 . ?
C121 C130 1.513(8) . ?
C121 H82 0.9800 . ?
C122 C137 1.501(9) . ?
C122 H83 0.9700 . ?
C122 H84B 0.9700 . ?
C123 C143 1.492(7) . ?
C123 H85C 0.9700 . ?
C123 H86D 0.9700 . ?
C124 C132 1.505(8) . ?
C124 H87E 0.9700 . ?
C124 H88F 0.9700 . ?
C125 H89G 0.9700 . ?
C125 H90H 0.9700 . ?
C126 C134 1.503(10) . ?
C126 C140 1.548(9) . ?
C126 H91I 0.9700 . ?
C126 H92J 0.9700 . ?
C128 H93 0.9300 . ?
C129 H94 0.9300 . ?
C130 C132 1.505(10) . ?
C130 H95A 0.9700 . ?
C130 H96B 0.9700 . ?
C131 H97C 0.9600 . ?
C131 H98D 0.9600 . ?
C131 H99E 0.9600 . ?
C132 H100 0.9700 . ?
C132 H101 0.9700 . ?
C133 C137 1.478(10) . ?
C133 H102 0.9700 . ?
C133 H103 0.9700 . ?
C134 C139 1.512(8) . ?
C134 H104 0.9700 . ?
C134 H105 0.9700 . ?
C135 C146 1.429(9) . ?
C135 H106 0.9700 . ?
C135 H107 0.9700 . ?
C136 C138 1.494(9) . ?
C136 C150 1.551(10) . ?
C136 H108 0.9800 . ?
C137 H109 0.9700 . ?
C137 H110 0.9700 . ?
C138 C145 1.566(8) . ?
C138 H111 0.9800 . ?
C139 H112 0.9700 . ?
C139 H113 0.9700 . ?
C140 H114 0.9700 . ?
C140 H115 0.9700 . ?
C141 C151 1.506(9) . ?
C141 H116 0.9700 . ?
C141 H117 0.9700 . ?
C142 C149 1.566(13) . ?
C142 H118 0.9700 . ?
C142 H119 0.9700 . ?
C143 H120 0.9600 . ?
C143 H121 0.9600 . ?
C143 H122 0.9600 . ?
C144 C152 1.497(12) . ?
C144 H14A 0.9700 . ?
C144 H14B 0.9700 . ?
C145 C147 1.501(12) . ?
C145 H125 0.9700 . ?
C145 H126 0.9700 . ?
C146 H127 0.9600 . ?
C146 H128 0.9600 . ?
C146 H129 0.9600 . ?
C147 C148 1.491(13) . ?
C147 H130 0.9700 . ?
C147 H131 0.9700 . ?
C148 C150 1.513(9) . ?
C148 H132 0.9700 . ?
C148 H133 0.9700 . ?
C149 H134 0.9600 . ?
C149 H135 0.9600 . ?
C149 H136 0.9600 . ?
C150 H137 0.9700 . ?
C150 H138 0.9700 . ?
C151 H139 0.9600 . ?
C151 H140 0.9600 . ?
C151 H141 0.9600 . ?
C152 H15A 0.9600 . ?
C152 H15B 0.9600 . ?
C152 H15C 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
C131 C127 O3C 111.7(5) . . ?
C131 C127 H1 109.3 . . ?
O3C C127 H1 109.3 . . ?
C131 C127 H2B 109.3 . . ?
O3C C127 H2B 109.3 . . ?
H1 C127 H2B 107.9 . . ?
C28I O4 C123 119.6(3) . . ?
C8X N1 C53 116.5(4) . . ?
C59D O2 C141 115.0(3) . . ?
C3O N2A C22C 119.9(3) . . ?
C21B N3B C41V 117.8(3) . . ?
C58C O3C C127 119.8(4) . . ?
C60E N4D C81 117.1(4) . . ?
C9Y C1E C25F 119.1(4) . . ?
C9Y C1E C21B 121.7(4) . . ?
C25F C1E C21B 119.0(3) . . ?
C39T O5F C135 119.5(4) . . ?
C84 N7G C74T 116.6(4) . . ?
C93D N8H C69O 116.2(4) . . ?
C00Q O6I C144 121.9(4) . . ?
C88 N10J C80Z 117.5(4) . . ?
C29J N12K C117 118.2(4) . . ?
C46 C2L C00V 119.0(4) . . ?
C46 C2L C26G 117.9(3) . . ?
C00V C2L C26G 123.0(4) . . ?
C18 C00M C14 118.8(4) . . ?
C18 C00M C3O 121.6(4) . . ?
C14 C00M C3O 119.6(4) . . ?
C85 N9N C54 117.2(4) . . ?
N2A C3O C00M 119.8(4) . . ?
N2A C3O H3O 120.1 . . ?
C00M C3O H3O 120.1 . . ?
C42W C4P C00V 122.8(4) . . ?
C42W C4P C78X 120.2(4) . . ?
C00V C4P C78X 116.9(4) . . ?
O6I C00Q C12 115.3(4) . . ?
O6I C00Q C24E 124.9(4) . . ?
C12 C00Q C24E 119.6(4) . . ?
C105 N11R C136 115.9(5) . . ?
C31L C5S C28I 122.3(4) . . ?
C31L C5S H4S 118.9 . . ?
C28I C5S H4S 118.9 . . ?
C10Z C00T C92C 121.3(4) . . ?
C10Z C00T C44Y 121.8(4) . . ?
C92C C00T C44Y 116.9(4) . . ?
C62H C6U C32M 119.7(4) . . ?
C62H C6U C33N 122.9(4) . . ?
C32M C6U C33N 117.3(4) . . ?
C40U C00V C4P 121.1(4) . . ?
C40U C00V C2L 121.0(4) . . ?
C4P C00V C2L 117.8(4) . . ?
C20A C7W C89 118.2(4) . . ?
C20A C7W C62H 119.8(4) . . ?
C89 C7W C62H 121.7(4) . . ?
N1 C8X C13 123.6(4) . . ?
N1 C8X H5X 118.2 . . ?
C13 C8X H5X 118.2 . . ?
C13 C9Y C1E 121.3(4) . . ?
C13 C9Y H6Y 119.3 . . ?
C1E C9Y H6Y 119.3 . . ?
C28I C10Z C00T 118.6(4) . . ?
C28I C10Z C56A 119.0(4) . . ?
C00T C10Z C56A 122.4(4) . . ?
C16 C11 C82 119.6(4) . . ?
C16 C11 C30K 117.7(4) . . ?
C82 C11 C30K 122.7(4) . . ?
C00Q C12 C76V 118.8(4) . . ?
C00Q C12 C49 119.7(4) . . ?
C76V C12 C49 121.5(3) . . ?
C9Y C13 C37R 118.6(3) . . ?
C9Y C13 C8X 120.5(4) . . ?
C37R C13 C8X 120.8(4) . . ?
C72R C14 C00M 122.9(4) . . ?
C72R C14 H7 118.6 . . ?
C00M C14 H7 118.6 . . ?
C17 C15 C104 118.3(4) . . ?
C17 C15 C84 123.5(4) . . ?
C104 C15 C84 118.2(4) . . ?
C11 C16 C34O 119.8(4) . . ?
C11 C16 H8 120.1 . . ?
C34O C16 H8 120.1 . . ?
C38S C17 C15 122.0(4) . . ?
C38S C17 H9 119.0 . . ?
C15 C17 H9 119.0 . . ?
C110 O1 C142 117.7(5) . . ?
C51 C18 C00M 120.5(4) . . ?
C51 C18 H10 119.7 . . ?
C00M C18 H10 119.7 . . ?
C30K C19 C39T 122.2(4) . . ?
C30K C19 H11 118.9 . . ?
C39T C19 H11 118.9 . . ?
C7W C20A C75U 121.4(4) . . ?
C7W C20A H12A 119.3 . . ?
C75U C20A H12A 119.3 . . ?
N3B C21B C1E 124.4(4) . . ?
N3B C21B H13B 117.8 . . ?
C1E C21B H13B 117.8 . . ?
N2A C22C C87 108.0(3) . . ?
N2A C22C C41V 107.9(3) . . ?
C87 C22C C41V 109.9(3) . . ?
N2A C22C H14C 110.3 . . ?
C87 C22C H14C 110.3 . . ?
C41V C22C H14C 110.3 . . ?
C35P C23D C66L 119.5(4) . . ?
C35P C23D C96H 118.8(4) . . ?
C66L C23D C96H 121.6(4) . . ?
C36Q C24E C00Q 123.2(4) . . ?
C36Q C24E H24E 118.4 . . ?
C00Q C24E H24E 118.4 . . ?
C1E C25F C26G 121.2(3) . . ?
C1E C25F H16F 119.4 . . ?
C26G C25F H16F 119.4 . . ?
C37R C26G C25F 118.1(4) . . ?
C37R C26G C2L 121.3(4) . . ?
C25F C26G C2L 120.6(3) . . ?
C56A C27H C45Z 121.3(3) . . ?
C56A C27H C94E 121.7(4) . . ?
C45Z C27H C94E 117.0(3) . . ?
O4 C28I C10Z 117.2(4) . . ?
O4 C28I C5S 122.1(4) . . ?
C10Z C28I C5S 120.7(4) . . ?
N12K C29J C34O 122.1(4) . . ?
N12K C29J H17J 119.0 . . ?
C34O C29J H17J 119.0 . . ?
C19 C30K C45Z 118.3(4) . . ?
C19 C30K C11 117.3(3) . . ?
C45Z C30K C11 124.3(3) . . ?
C5S C31L C92C 119.0(4) . . ?
C5S C31L C38S 117.8(4) . . ?
C92C C31L C38S 123.2(4) . . ?
C57B C32M C6U 119.1(4) . . ?
C57B C32M C49 122.0(4) . . ?
C6U C32M C49 118.9(4) . . ?
C111 C33N C6U 120.4(4) . . ?
C111 C33N H18N 119.8 . . ?
C6U C33N H18N 119.8 . . ?
C116 C34O C16 120.6(4) . . ?
C116 C34O C29J 120.5(4) . . ?
C16 C34O C29J 118.8(4) . . ?
C23D C35P C63I 121.9(4) . . ?
C23D C35P C47 118.4(4) . . ?
C63I C35P C47 119.6(4) . . ?
C24E C36Q C61G 119.7(4) . . ?
C24E C36Q C72R 117.8(4) . . ?
C61G C36Q C72R 122.5(4) . . ?
C26G C37R C13 121.6(4) . . ?
C26G C37R H19R 119.2 . . ?
C13 C37R H19R 119.2 . . ?
C17 C38S C91B 118.6(4) . . ?
C17 C38S C31L 119.7(4) . . ?
C91B C38S C31L 121.1(4) . . ?
O5F C39T C56A 118.2(4) . . ?
O5F C39T C19 121.6(4) . . ?
C56A C39T C19 120.2(4) . . ?
C70P C40U C00V 119.0(4) . . ?
C70P C40U H20U 120.5 . . ?
C00V C40U H20U 120.5 . . ?
N3B C41V C71Q 112.7(4) . . ?
N3B C41V C22C 108.0(3) . . ?
C71Q C41V C22C 109.1(4) . . ?
N3B C41V H21V 109.0 . . ?
C71Q C41V H21V 109.0 . . ?
C22C C41V H21V 109.0 . . ?
C4P C42W C58C 117.7(4) . . ?
C4P C42W C63I 122.5(4) . . ?
C58C C42W C63I 119.7(4) . . ?
C77W C43X C45Z 118.4(4) . . ?
C77W C43X H22X 120.8 . . ?
C45Z C43X H22X 120.8 . . ?
C86 C44Y C00T 122.2(4) . . ?
C86 C44Y H23Y 118.9 . . ?
C00T C44Y H23Y 118.9 . . ?
C27H C45Z C30K 118.7(3) . . ?
C27H C45Z C43X 119.9(4) . . ?
C30K C45Z C43X 121.3(4) . . ?
C2L C46 C58C 122.7(4) . . ?
C2L C46 H24 118.6 . . ?
C58C C46 H24 118.6 . . ?
C64J C47 C35P 121.9(5) . . ?
C64J C47 H25 119.1 . . ?
C35P C47 H25 119.1 . . ?
C101 C48 C90 118.3(5) . . ?
C101 C48 C96H 121.5(5) . . ?
C90 C48 C96H 120.0(5) . . ?
C59D C49 C32M 119.3(4) . . ?
C59D C49 C12 120.4(4) . . ?
C32M C49 C12 120.3(4) . . ?
C72R C50 C51 120.9(4) . . ?
C72R C50 H26 119.6 . . ?
C51 C50 H26 119.6 . . ?
C18 C51 C50 119.4(4) . . ?
C18 C51 C93D 124.3(4) . . ?
C50 C51 C93D 116.3(4) . . ?
C62H C52 C59D 121.4(4) . . ?
C62H C52 H27 119.3 . . ?
C59D C52 H27 119.3 . . ?
N1 C53 C99K 108.5(4) . . ?
N1 C53 C81 110.3(3) . . ?
C99K C53 C81 111.6(4) . . ?
N1 C53 H28 108.8 . . ?
C99K C53 H28 108.8 . . ?
C81 C53 H28 108.8 . . ?
N9N C54 C80Z 110.0(4) . . ?
N9N C54 C97I 108.5(5) . . ?
C80Z C54 C97I 112.3(4) . . ?
N9N C54 H29 108.6 . . ?
C80Z C54 H29 108.6 . . ?
C97I C54 H29 108.6 . . ?
C68N C55 C71Q 110.9(4) . . ?
C68N C55 H30A 109.5 . . ?
C71Q C55 H30A 109.5 . . ?
C68N C55 H31B 109.5 . . ?
C71Q C55 H31B 109.5 . . ?
H30A C55 H31B 108.1 . . ?
C39T C56A C27H 119.2(4) . . ?
C39T C56A C10Z 119.8(3) . . ?
C27H C56A C10Z 121.0(3) . . ?
C119 C57B C32M 121.8(4) . . ?
C119 C57B H32B 119.1 . . ?
C32M C57B H32B 119.1 . . ?
O3C C58C C46 123.9(4) . . ?
O3C C58C C42W 116.2(4) . . ?
C46 C58C C42W 119.8(4) . . ?
C49 C59D O2 118.5(4) . . ?
C49 C59D C52 121.1(4) . . ?
O2 C59D C52 120.2(4) . . ?
N4D C60E C65K 122.1(4) . . ?
N4D C60E H33E 118.9 . . ?
C65K C60E H33E 118.9 . . ?
C118 N5F C121 118.8(6) . . ?
C103 C61G C36Q 123.1(4) . . ?
C103 C61G C76V 119.0(4) . . ?
C36Q C61G C76V 117.8(3) . . ?
C52 C62H C6U 119.5(4) . . ?
C52 C62H C7W 117.0(4) . . ?
C6U C62H C7W 123.4(4) . . ?
C110 C63I C35P 118.3(4) . . ?
C110 C63I C42W 119.7(4) . . ?
C35P C63I C42W 122.0(4) . . ?
C47 C64J C67M 118.1(4) . . ?
C47 C64J H34J 120.9 . . ?
C67M C64J H34J 120.9 . . ?
C91B C65K C104 119.6(4) . . ?
C91B C65K C60E 119.6(4) . . ?
C104 C65K C60E 120.7(4) . . ?
C67M C66L C23D 120.3(4) . . ?
C67M C66L H35L 119.8 . . ?
C23D C66L H35L 119.8 . . ?
C66L C67M C64J 121.6(5) . . ?
C66L C67M Cl06 119.1(4) . . ?
C64J C67M Cl06 119.2(4) . . ?
C55 C68N C87 112.3(4) . . ?
C55 C68N H36A 109.2 . . ?
C87 C68N H36A 109.2 . . ?
C55 C68N H37B 109.1 . . ?
C87 C68N H37B 109.1 . . ?
H36A C68N H37B 107.9 . . ?
N8H C69O C74T 110.1(3) . . ?
N8H C69O C139 109.2(4) . . ?
C74T C69O C139 111.9(4) . . ?
N8H C69O H38O 108.5 . . ?
C74T C69O H38O 108.5 . . ?
C139 C69O H38O 108.5 . . ?
C79Y C70P C40U 121.2(4) . . ?
C79Y C70P Cl01 120.0(3) . . ?
C40U C70P Cl01 118.8(4) . . ?
C41V C71Q C55 111.7(4) . . ?
C41V C71Q H39A 109.3 . . ?
C55 C71Q H39A 109.3 . . ?
C41V C71Q H40B 109.3 . . ?
C55 C71Q H40B 109.3 . . ?
H39A C71Q H40B 107.9 . . ?
C14 C72R C50 117.6(4) . . ?
C14 C72R C36Q 119.7(4) . . ?
C50 C72R C36Q 122.7(4) . . ?
C100 C73S C86 122.6(4) . . ?
C100 C73S Cl02 118.6(4) . . ?
C86 C73S Cl02 118.8(4) . . ?
N7G C74T C69O 109.0(3) . . ?
N7G C74T C140 109.2(4) . . ?
C69O C74T C140 109.9(4) . . ?
N7G C74T H41T 109.5 . . ?
C69O C74T H41T 109.5 . . ?
C140 C74T H41T 109.5 . . ?
C129 C75U C20A 119.5(4) . . ?
C129 C75U C85 117.2(4) . . ?
C20A C75U C85 123.1(4) . . ?
C108 C76V C12 122.6(4) . . ?
C108 C76V C61G 116.8(3) . . ?
C12 C76V C61G 120.6(3) . . ?
C43X C77W C98J 123.9(4) . . ?
C43X C77W Cl04 117.9(4) . . ?
C98J C77W Cl04 118.2(3) . . ?
C79Y C78X C4P 121.1(4) . . ?
C79Y C78X H42X 119.4 . . ?
C4P C78X H42X 119.4 . . ?
C78X C79Y C70P 120.5(4) . . ?
C78X C79Y H43Y 119.7 . . ?
C70P C79Y H43Y 119.7 . . ?
N10J C80Z C54 109.9(4) . . ?
N10J C80Z C122 110.6(5) . . ?
C54 C80Z C122 110.3(4) . . ?
N10J C80Z H44Z 108.7 . . ?
C54 C80Z H44Z 108.7 . . ?
C122 C80Z H44Z 108.7 . . ?
N4D C81 C107 110.8(4) . . ?
N4D C81 C53 110.5(4) . . ?
C107 C81 C53 109.1(4) . . ?
N4D C81 H45 108.8 . . ?
C107 C81 H45 108.8 . . ?
C53 C81 H45 108.8 . . ?
C11 C82 C83 121.2(4) . . ?
C11 C82 H46 119.4 . . ?
C83 C82 H46 119.4 . . ?
C116 C83 C82 117.1(4) . . ?
C116 C83 C88 123.2(4) . . ?
C82 C83 C88 119.7(4) . . ?
N7G C84 C15 124.4(4) . . ?
N7G C84 H47 117.8 . . ?
C15 C84 H47 117.8 . . ?
N9N C85 C75U 124.3(4) . . ?
N9N C85 H48 117.8 . . ?
C75U C85 H48 117.8 . . ?
C44Y C86 C73S 119.2(4) . . ?
C44Y C86 H49 120.4 . . ?
C73S C86 H49 120.4 . . ?
C68N C87 C22C 111.6(4) . . ?
C68N C87 H50A 109.3 . . ?
C22C C87 H50A 109.3 . . ?
C68N C87 H51B 109.3 . . ?
C22C C87 H51B 109.3 . . ?
H50A C87 H51B 108.0 . . ?
N10J C88 C83 122.9(4) . . ?
N10J C88 H52 118.5 . . ?
C83 C88 H52 118.5 . . ?
C106 C89 C7W 122.0(4) . . ?
C106 C89 H53 119.0 . . ?
C7W C89 H53 119.0 . . ?
C95F C90 C48 120.0(6) . . ?
C95F C90 H54 120.0 . . ?
C48 C90 H54 120.0 . . ?
C120 N6A C138 116.6(6) . . ?
C65K C91B C38S 120.7(4) . . ?
C65K C91B H55B 119.6 . . ?
C38S C91B H55B 119.6 . . ?
C100 C92C C00T 119.7(4) . . ?
C100 C92C C31L 122.1(4) . . ?
C00T C92C C31L 118.1(4) . . ?
N8H C93D C51 124.4(4) . . ?
N8H C93D H56D 117.8 . . ?
C51 C93D H56D 117.8 . . ?
C98J C94E C27H 122.6(4) . . ?
C98J C94E H57E 118.7 . . ?
C27H C94E H57E 118.7 . . ?
C128 C95F C90 120.1(6) . . ?
C128 C95F C118 123.4(5) . . ?
C90 C95F C118 116.5(6) . . ?
C115 C96H C23D 118.3(4) . . ?
C115 C96H C48 119.2(4) . . ?
C23D C96H C48 122.5(4) . . ?
C133 C97I C54 110.3(5) . . ?
C133 C97I H58A 109.6 . . ?
C54 C97I H58A 109.6 . . ?
C133 C97I H59B 109.6 . . ?
C54 C97I H59B 109.6 . . ?
H58A C97I H59B 108.1 . . ?
C94E C98J C77W 118.2(4) . . ?
C94E C98J H60J 120.9 . . ?
C77W C98J H60J 120.9 . . ?
C53 C99K C102 110.8(4) . . ?
C53 C99K H61A 109.5 . . ?
C102 C99K H61A 109.5 . . ?
C53 C99K H62B 109.5 . . ?
C102 C99K H62B 109.5 . . ?
H61A C99K H62B 108.1 . . ?
C73S C100 C92C 119.2(4) . . ?
C73S C100 H63 120.4 . . ?
C92C C100 H63 120.4 . . ?
C112 C101 C48 122.9(6) . . ?
C112 C101 H64 118.5 . . ?
C48 C101 H64 118.5 . . ?
C125 C102 C99K 109.9(4) . . ?
C125 C102 H65A 109.7 . . ?
C99K C102 H65A 109.7 . . ?
C125 C102 H66B 109.7 . . ?
C99K C102 H66B 109.7 . . ?
H65A C102 H66B 108.2 . . ?
C114 C103 C61G 120.4(4) . . ?
C114 C103 H67 119.8 . . ?
C61G C103 H67 119.8 . . ?
C65K C104 C15 120.8(4) . . ?
C65K C104 H68 119.6 . . ?
C15 C104 H68 119.6 . . ?
N11R C105 C106 123.1(5) . . ?
N11R C105 H69 118.4 . . ?
C106 C105 H69 118.4 . . ?
C89 C106 C129 118.6(4) . . ?
C89 C106 C105 120.7(5) . . ?
C129 C106 C105 120.7(4) . . ?
C125 C107 C81 111.5(5) . . ?
C125 C107 H70C 109.3 . . ?
C81 C107 H70C 109.3 . . ?
C125 C107 H71D 109.3 . . ?
C81 C107 H71D 109.3 . . ?
H70C C107 H71D 108.0 . . ?
C109 C108 C76V 122.0(4) . . ?
C109 C108 H72 119.0 . . ?
C76V C108 H72 119.0 . . ?
C108 C109 C114 119.9(4) . . ?
C108 C109 H73 120.1 . . ?
C114 C109 H73 120.1 . . ?
O1 C110 C63I 115.6(4) . . ?
O1 C110 C115 124.0(4) . . ?
C63I C110 C115 120.4(5) . . ?
C33N C111 C119 122.9(4) . . ?
C33N C111 Cl05 120.0(4) . . ?
C119 C111 Cl05 117.1(4) . . ?
C101 C112 C128 117.2(6) . . ?
C101 C112 C120 120.2(6) . . ?
C128 C112 C120 122.5(5) . . ?
C117 C113 C124 111.1(5) . . ?
C117 C113 H74A 109.4 . . ?
C124 C113 H74A 109.4 . . ?
C117 C113 H75B 109.4 . . ?
C124 C113 H75B 109.4 . . ?
H74A C113 H75B 108.0 . . ?
C103 C114 C109 121.7(4) . . ?
C103 C114 Cl03 119.7(4) . . ?
C109 C114 Cl03 118.5(3) . . ?
C96H C115 C110 122.1(4) . . ?
C96H C115 H76 118.9 . . ?
C110 C115 H76 118.9 . . ?
C34O C116 C83 121.7(4) . . ?
C34O C116 H77 119.2 . . ?
C83 C116 H77 119.2 . . ?
N12K C117 C113 109.9(4) . . ?
N12K C117 C121 109.1(4) . . ?
C113 C117 C121 110.9(5) . . ?
N12K C117 H78 109.0 . . ?
C113 C117 H78 109.0 . . ?
C121 C117 H78 109.0 . . ?
N5F C118 C95F 128.8(6) . . ?
N5F C118 H79 115.6 . . ?
C95F C118 H79 115.6 . . ?
C111 C119 C57B 118.5(5) . . ?
C111 C119 H80 120.8 . . ?
C57B C119 H80 120.8 . . ?
N6A C120 C112 123.4(5) . . ?
N6A C120 H81 118.3 . . ?
C112 C120 H81 118.3 . . ?
N5F C121 C130 112.1(5) . . ?
N5F C121 C117 111.2(5) . . ?
C130 C121 C117 109.5(4) . . ?
N5F C121 H82 108.0 . . ?
C130 C121 H82 108.0 . . ?
C117 C121 H82 108.0 . . ?
C137 C122 C80Z 113.1(6) . . ?
C137 C122 H83 109.0 . . ?
C80Z C122 H83 109.0 . . ?
C137 C122 H84B 109.0 . . ?
C80Z C122 H84B 109.0 . . ?
H83 C122 H84B 107.8 . . ?
O4 C123 C143 107.9(4) . . ?
O4 C123 H85C 110.1 . . ?
C143 C123 H85C 110.1 . . ?
O4 C123 H86D 110.1 . . ?
C143 C123 H86D 110.1 . . ?
H85C C123 H86D 108.4 . . ?
C132 C124 C113 111.4(5) . . ?
C132 C124 H87E 109.4 . . ?
C113 C124 H87E 109.4 . . ?
C132 C124 H88F 109.4 . . ?
C113 C124 H88F 109.4 . . ?
H87E C124 H88F 108.0 . . ?
C107 C125 C102 111.2(5) . . ?
C107 C125 H89G 109.4 . . ?
C102 C125 H89G 109.4 . . ?
C107 C125 H90H 109.4 . . ?
C102 C125 H90H 109.4 . . ?
H89G C125 H90H 108.0 . . ?
C134 C126 C140 112.3(5) . . ?
C134 C126 H91I 109.1 . . ?
C140 C126 H91I 109.1 . . ?
C134 C126 H92J 109.1 . . ?
C140 C126 H92J 109.1 . . ?
H91I C126 H92J 107.9 . . ?
C95F C128 C112 121.4(5) . . ?
C95F C128 H93 119.3 . . ?
C112 C128 H93 119.3 . . ?
C75U C129 C106 120.2(4) . . ?
C75U C129 H94 119.9 . . ?
C106 C129 H94 119.9 . . ?
C132 C130 C121 112.3(5) . . ?
C132 C130 H95A 109.1 . . ?
C121 C130 H95A 109.1 . . ?
C132 C130 H96B 109.1 . . ?
C121 C130 H96B 109.1 . . ?
H95A C130 H96B 107.9 . . ?
C127 C131 H97C 109.5 . . ?
C127 C131 H98D 109.5 . . ?
H97C C131 H98D 109.5 . . ?
C127 C131 H99E 109.5 . . ?
H97C C131 H99E 109.5 . . ?
H98D C131 H99E 109.5 . . ?
C130 C132 C124 112.4(5) . . ?
C130 C132 H100 109.1 . . ?
C124 C132 H100 109.1 . . ?
C130 C132 H101 109.1 . . ?
C124 C132 H101 109.1 . . ?
H100 C132 H101 107.9 . . ?
C137 C133 C97I 112.6(5) . . ?
C137 C133 H102 109.1 . . ?
C97I C133 H102 109.1 . . ?
C137 C133 H103 109.1 . . ?
C97I C133 H103 109.1 . . ?
H102 C133 H103 107.8 . . ?
C126 C134 C139 112.3(5) . . ?
C126 C134 H104 109.1 . . ?
C139 C134 H104 109.1 . . ?
C126 C134 H105 109.1 . . ?
C139 C134 H105 109.1 . . ?
H104 C134 H105 107.9 . . ?
C146 C135 O5F 111.3(5) . . ?
C146 C135 H106 109.4 . . ?
O5F C135 H106 109.4 . . ?
C146 C135 H107 109.4 . . ?
O5F C135 H107 109.4 . . ?
H106 C135 H107 108.0 . . ?
N11R C136 C138 109.1(5) . . ?
N11R C136 C150 108.5(5) . . ?
C138 C136 C150 111.1(5) . . ?
N11R C136 H108 109.4 . . ?
C138 C136 H108 109.4 . . ?
C150 C136 H108 109.4 . . ?
C133 C137 C122 111.7(5) . . ?
C133 C137 H109 109.3 . . ?
C122 C137 H109 109.3 . . ?
C133 C137 H110 109.3 . . ?
C122 C137 H110 109.3 . . ?
H109 C137 H110 107.9 . . ?
N6A C138 C136 109.6(5) . . ?
N6A C138 C145 109.6(6) . . ?
C136 C138 C145 107.1(6) . . ?
N6A C138 H111 110.2 . . ?
C136 C138 H111 110.2 . . ?
C145 C138 H111 110.2 . . ?
C134 C139 C69O 110.5(5) . . ?
C134 C139 H112 109.6 . . ?
C69O C139 H112 109.6 . . ?
C134 C139 H113 109.6 . . ?
C69O C139 H113 109.6 . . ?
H112 C139 H113 108.1 . . ?
C74T C140 C126 110.6(5) . . ?
C74T C140 H114 109.5 . . ?
C126 C140 H114 109.5 . . ?
C74T C140 H115 109.5 . . ?
C126 C140 H115 109.5 . . ?
H114 C140 H115 108.1 . . ?
O2 C141 C151 110.0(5) . . ?
O2 C141 H116 109.7 . . ?
C151 C141 H116 109.7 . . ?
O2 C141 H117 109.7 . . ?
C151 C141 H117 109.7 . . ?
H116 C141 H117 108.2 . . ?
O1 C142 C149 114.6(6) . . ?
O1 C142 H118 108.6 . . ?
C149 C142 H118 108.6 . . ?
O1 C142 H119 108.6 . . ?
C149 C142 H119 108.6 . . ?
H118 C142 H119 107.6 . . ?
C123 C143 H120 109.5 . . ?
C123 C143 H121 109.5 . . ?
H120 C143 H121 109.5 . . ?
C123 C143 H122 109.5 . . ?
H120 C143 H122 109.5 . . ?
H121 C143 H122 109.5 . . ?
O6I C144 C152 117.1(7) . . ?
O6I C144 H14A 108.0 . . ?
C152 C144 H14A 108.0 . . ?
O6I C144 H14B 108.0 . . ?
C152 C144 H14B 108.0 . . ?
H14A C144 H14B 107.3 . . ?
C147 C145 C138 109.5(7) . . ?
C147 C145 H125 109.8 . . ?
C138 C145 H125 109.8 . . ?
C147 C145 H126 109.8 . . ?
C138 C145 H126 109.8 . . ?
H125 C145 H126 108.2 . . ?
C135 C146 H127 109.5 . . ?
C135 C146 H128 109.5 . . ?
H127 C146 H128 109.5 . . ?
C135 C146 H129 109.5 . . ?
H127 C146 H129 109.5 . . ?
H128 C146 H129 109.5 . . ?
C148 C147 C145 112.9(7) . . ?
C148 C147 H130 109.0 . . ?
C145 C147 H130 109.0 . . ?
C148 C147 H131 109.0 . . ?
C145 C147 H131 109.0 . . ?
H130 C147 H131 107.8 . . ?
C147 C148 C150 109.9(7) . . ?
C147 C148 H132 109.7 . . ?
C150 C148 H132 109.7 . . ?
C147 C148 H133 109.7 . . ?
C150 C148 H133 109.7 . . ?
H132 C148 H133 108.2 . . ?
C142 C149 H134 109.5 . . ?
C142 C149 H135 109.5 . . ?
H134 C149 H135 109.5 . . ?
C142 C149 H136 109.5 . . ?
H134 C149 H136 109.5 . . ?
H135 C149 H136 109.5 . . ?
C148 C150 C136 110.2(7) . . ?
C148 C150 H137 109.6 . . ?
C136 C150 H137 109.6 . . ?
C148 C150 H138 109.6 . . ?
C136 C150 H138 109.6 . . ?
H137 C150 H138 108.1 . . ?
C141 C151 H139 109.5 . . ?
C141 C151 H140 109.5 . . ?
H139 C151 H140 109.5 . . ?
C141 C151 H141 109.5 . . ?
H139 C151 H141 109.5 . . ?
H140 C151 H141 109.5 . . ?
C144 C152 H15A 109.5 . . ?
C144 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C144 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?

_refine_diff_density_max         0.723
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.039



