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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_s3812ma
_database_code_depnum_ccdc_archive 'CCDC 1843678'
_audit_update_record             
;
2018-05-16 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H69 N7 O8, 3(C H Cl3)'
_chemical_formula_sum            'C72 H72 Cl9 N7 O8'
_chemical_formula_weight         1482.41
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   13.2969(4)
_cell_length_b                   22.3943(5)
_cell_length_c                   25.1034(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7475.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      70.15
_cell_measurement_theta_min      3.87
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.387
_exptl_absorpt_coefficient_mu    3.549
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0976 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.6327.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35359
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.141
_diffrn_reflns_theta_min         3.866
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                12057
_reflns_number_total             13829
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 4623 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         13829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+10.4853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C54(H54), C70(H70), C71(H71), C72(H72)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20A,H20B), C55(H55A,H55B), C63(H63A,H63B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61),
 C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), N1(H1), N2(H2), N3(H3A),
 N4(H4A), N5(H5), N6(H6A), N7(H7A)
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6463(4) -0.2066(2) 0.4715(2) 0.0252(11) Uani 1 1 d . . . . .
C2 C 0.7433(4) -0.1853(2) 0.4832(2) 0.0238(10) Uani 1 1 d . . . . .
C3 C 0.8298(5) -0.2006(3) 0.4514(2) 0.0297(12) Uani 1 1 d . . . . .
H3 H 0.821823 -0.226482 0.421747 0.036 Uiso 1 1 calc R . . . .
C4 C 0.9220(5) -0.1789(3) 0.4630(2) 0.0346(13) Uani 1 1 d . . . . .
H4 H 0.977591 -0.190450 0.441536 0.042 Uiso 1 1 calc R . . . .
C5 C 0.9380(5) -0.1389(3) 0.5069(2) 0.0334(13) Uani 1 1 d . . . . .
C6 C 1.0341(5) -0.1165(3) 0.5195(3) 0.0435(16) Uani 1 1 d . . . . .
H6 H 1.090371 -0.127658 0.498333 0.052 Uiso 1 1 calc R . . . .
C7 C 1.0473(6) -0.0788(4) 0.5621(3) 0.0499(18) Uani 1 1 d . . . . .
H7 H 1.112298 -0.063583 0.569908 0.060 Uiso 1 1 calc R . . . .
C8 C 0.9666(6) -0.0629(3) 0.5935(3) 0.0448(17) Uani 1 1 d . . . . .
H8 H 0.977191 -0.036628 0.622679 0.054 Uiso 1 1 calc R . . . .
C9 C 0.8692(5) -0.0845(3) 0.5835(2) 0.0342(13) Uani 1 1 d . . . . .
C10 C 0.7840(5) -0.0706(3) 0.6159(2) 0.0383(14) Uani 1 1 d . . . . .
H10 H 0.792405 -0.044598 0.645458 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6928(5) -0.0932(3) 0.6060(2) 0.0349(13) Uani 1 1 d . . . . .
H11 H 0.638166 -0.083128 0.628657 0.042 Uiso 1 1 calc R . . . .
C12 C 0.6760(5) -0.1324(2) 0.5614(2) 0.0288(12) Uani 1 1 d . . . . .
C13 C 0.5813(5) -0.1552(3) 0.5496(2) 0.0318(12) Uani 1 1 d . . . . .
H13 H 0.525820 -0.145856 0.571945 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5675(4) -0.1917(2) 0.5054(2) 0.0288(12) Uani 1 1 d . . . . .
H14 H 0.502230 -0.206979 0.498196 0.035 Uiso 1 1 calc R . . . .
C15 C 0.7581(4) -0.1473(2) 0.5276(2) 0.0259(11) Uani 1 1 d . . . . .
C16 C 0.8549(5) -0.1238(3) 0.5393(2) 0.0299(12) Uani 1 1 d . . . . .
C17 C 0.6255(5) -0.2438(2) 0.4222(2) 0.0292(12) Uani 1 1 d . . . . .
H17A H 0.669604 -0.279388 0.422089 0.035 Uiso 1 1 calc R . . . .
H17B H 0.554746 -0.257595 0.422640 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7073(4) -0.2255(2) 0.3364(2) 0.0231(10) Uani 1 1 d . . . . .
C19 C 0.7303(4) -0.1807(2) 0.2921(2) 0.0223(10) Uani 1 1 d . . . . .
H19 H 0.724306 -0.202227 0.257401 0.027 Uiso 1 1 calc R . . . .
C20 C 0.8402(4) -0.1596(2) 0.29762(19) 0.0227(10) Uani 1 1 d . . . . .
H20A H 0.844504 -0.129934 0.326770 0.027 Uiso 1 1 calc R . . . .
H20B H 0.882835 -0.194106 0.307461 0.027 Uiso 1 1 calc R . . . .
C21 C 0.8802(4) -0.1321(2) 0.2472(2) 0.0222(10) Uani 1 1 d . . . . .
C22 C 0.9091(4) -0.1684(2) 0.2036(2) 0.0216(10) Uani 1 1 d . . . . .
C23 C 0.9037(4) -0.2322(2) 0.2052(2) 0.0242(11) Uani 1 1 d . . . . .
H23 H 0.880263 -0.251251 0.236696 0.029 Uiso 1 1 calc R . . . .
C24 C 0.9314(4) -0.2663(2) 0.1626(2) 0.0250(11) Uani 1 1 d . . . . .
H24 H 0.925997 -0.308546 0.164718 0.030 Uiso 1 1 calc R . . . .
C25 C 0.9686(4) -0.2393(2) 0.1147(2) 0.0238(11) Uani 1 1 d . . . . .
C26 C 0.9964(5) -0.2734(3) 0.0704(2) 0.0296(12) Uani 1 1 d . . . . .
H26 H 0.989195 -0.315591 0.071432 0.036 Uiso 1 1 calc R . . . .
C27 C 1.0343(5) -0.2463(3) 0.0254(2) 0.0338(13) Uani 1 1 d . . . . .
H27 H 1.053268 -0.270077 -0.004338 0.041 Uiso 1 1 calc R . . . .
C28 C 1.0451(5) -0.1849(3) 0.0229(2) 0.0318(12) Uani 1 1 d . . . . .
H28 H 1.071690 -0.166890 -0.008375 0.038 Uiso 1 1 calc R . . . .
C29 C 1.0168(4) -0.1489(2) 0.0663(2) 0.0270(11) Uani 1 1 d . . . . .
C30 C 1.0274(4) -0.0849(3) 0.0654(2) 0.0301(12) Uani 1 1 d . . . . .
H30 H 1.056474 -0.066260 0.035082 0.036 Uiso 1 1 calc R . . . .
C31 C 0.9971(4) -0.0510(2) 0.1064(2) 0.0281(11) Uani 1 1 d . . . . .
H31 H 1.003832 -0.008812 0.104335 0.034 Uiso 1 1 calc R . . . .
C32 C 0.9544(4) -0.0776(2) 0.1538(2) 0.0244(10) Uani 1 1 d . . . . .
C33 C 0.9242(4) -0.0431(2) 0.1972(2) 0.0277(11) Uani 1 1 d . . . . .
H33 H 0.928918 -0.000851 0.195545 0.033 Uiso 1 1 calc R . . . .
C34 C 0.8874(4) -0.0703(2) 0.2431(2) 0.0259(11) Uani 1 1 d . . . . .
H34 H 0.866600 -0.046168 0.272149 0.031 Uiso 1 1 calc R . . . .
C35 C 0.9461(4) -0.1408(2) 0.15671(19) 0.0210(10) Uani 1 1 d . . . . .
C36 C 0.9776(4) -0.1766(2) 0.1123(2) 0.0231(10) Uani 1 1 d . . . . .
C37 C 0.5710(4) -0.1353(2) 0.27044(19) 0.0227(10) Uani 1 1 d . . . . .
C38 C 0.5022(4) -0.0804(2) 0.2702(2) 0.0243(11) Uani 1 1 d . . . . .
C39 C 0.5130(5) -0.0508(2) 0.2156(2) 0.0307(12) Uani 1 1 d . . . . .
H39A H 0.471138 -0.014790 0.214338 0.046 Uiso 1 1 calc GR . . . .
H39B H 0.491169 -0.078673 0.187812 0.046 Uiso 1 1 calc GR . . . .
H39C H 0.583467 -0.039909 0.209676 0.046 Uiso 1 1 calc GR . . . .
C40 C 0.3938(4) -0.0997(3) 0.2785(3) 0.0368(14) Uani 1 1 d . . . . .
H40A H 0.386286 -0.116549 0.314310 0.055 Uiso 1 1 calc GR . . . .
H40B H 0.375789 -0.129835 0.251919 0.055 Uiso 1 1 calc GR . . . .
H40C H 0.349466 -0.064964 0.274738 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.5410(4) -0.0517(2) 0.3623(2) 0.0203(10) Uani 1 1 d . . . . .
C42 C 0.5726(5) -0.0027(2) 0.4016(2) 0.0259(12) Uani 1 1 d . . . . .
C43 C 0.6375(6) -0.0300(3) 0.4459(2) 0.0385(16) Uani 1 1 d . . . . .
H43A H 0.703328 -0.041100 0.431308 0.058 Uiso 1 1 calc GR . . . .
H43B H 0.604190 -0.065666 0.460054 0.058 Uiso 1 1 calc GR . . . .
H43C H 0.646547 -0.000763 0.474489 0.058 Uiso 1 1 calc GR . . . .
C44 C 0.4771(6) 0.0237(2) 0.4244(2) 0.0396(16) Uani 1 1 d . . . . .
H44A H 0.493389 0.059997 0.444469 0.059 Uiso 1 1 calc GR . . . .
H44B H 0.445146 -0.005344 0.448134 0.059 Uiso 1 1 calc GR . . . .
H44C H 0.430922 0.033712 0.395282 0.059 Uiso 1 1 calc GR . . . .
C45 C 0.7132(4) 0.0379(2) 0.34740(19) 0.0204(10) Uani 1 1 d . . . . .
C46 C 0.7621(4) 0.0954(2) 0.3259(2) 0.0219(10) Uani 1 1 d . . . . .
C47 C 0.8135(5) 0.1267(2) 0.3733(2) 0.0294(12) Uani 1 1 d . . . . .
H47A H 0.848340 0.162609 0.360617 0.044 Uiso 1 1 calc GR . . . .
H47B H 0.862235 0.099523 0.389645 0.044 Uiso 1 1 calc GR . . . .
H47C H 0.762654 0.138055 0.399659 0.044 Uiso 1 1 calc GR . . . .
C48 C 0.8398(4) 0.0812(3) 0.2831(2) 0.0311(12) Uani 1 1 d . . . . .
H48A H 0.806561 0.061794 0.252814 0.047 Uiso 1 1 calc GR . . . .
H48B H 0.891007 0.054312 0.297744 0.047 Uiso 1 1 calc GR . . . .
H48C H 0.871821 0.118228 0.271105 0.047 Uiso 1 1 calc GR . . . .
C49 C 0.6175(4) 0.1169(2) 0.26796(19) 0.0222(10) Uani 1 1 d . . . . .
C50 C 0.5418(4) 0.1625(2) 0.2465(2) 0.0224(10) Uani 1 1 d . . . . .
C51 C 0.5932(5) 0.1972(3) 0.2013(2) 0.0316(13) Uani 1 1 d . . . . .
H51A H 0.544952 0.224842 0.185172 0.047 Uiso 1 1 calc GR . . . .
H51B H 0.617269 0.169057 0.174210 0.047 Uiso 1 1 calc GR . . . .
H51C H 0.650294 0.219688 0.215659 0.047 Uiso 1 1 calc GR . . . .
C52 C 0.4474(5) 0.1314(3) 0.2262(2) 0.0324(12) Uani 1 1 d . . . . .
H52A H 0.418837 0.106751 0.254679 0.049 Uiso 1 1 calc GR . . . .
H52B H 0.464566 0.106112 0.195713 0.049 Uiso 1 1 calc GR . . . .
H52C H 0.397993 0.161488 0.215211 0.049 Uiso 1 1 calc GR . . . .
C53 C 0.4821(4) 0.1889(2) 0.3364(2) 0.0222(10) Uani 1 1 d . . . . .
C54 C 0.4496(4) 0.2390(2) 0.3738(2) 0.0237(11) Uani 1 1 d . . . . .
H54 H 0.454269 0.223922 0.411190 0.028 Uiso 1 1 calc R . . . .
C55 C 0.3394(4) 0.2548(2) 0.3623(2) 0.0258(11) Uani 1 1 d . . . . .
H55A H 0.334690 0.272837 0.326414 0.031 Uiso 1 1 calc R . . . .
H55B H 0.298956 0.217692 0.362229 0.031 Uiso 1 1 calc R . . . .
C56 C 0.2958(4) 0.2976(2) 0.4025(2) 0.0257(11) Uani 1 1 d . . . . .
C57 C 0.2956(4) 0.3593(3) 0.3931(2) 0.0316(12) Uani 1 1 d . . . . .
H57 H 0.318795 0.374570 0.359987 0.038 Uiso 1 1 calc R . . . .
C58 C 0.2610(5) 0.3980(3) 0.4325(3) 0.0391(14) Uani 1 1 d . . . . .
H58 H 0.262784 0.439939 0.426600 0.047 Uiso 1 1 calc R . . . .
C59 C 0.2246(5) 0.3762(3) 0.4797(2) 0.0350(13) Uani 1 1 d . . . . .
H59 H 0.200920 0.403134 0.506090 0.042 Uiso 1 1 calc R . . . .
C60 C 0.2218(4) 0.3151(3) 0.4893(2) 0.0314(12) Uani 1 1 d . . . . .
H60 H 0.196122 0.300033 0.521918 0.038 Uiso 1 1 calc R . . . .
C61 C 0.2573(4) 0.2763(2) 0.4501(2) 0.0259(11) Uani 1 1 d . . . . .
H61 H 0.255103 0.234412 0.456184 0.031 Uiso 1 1 calc R . . . .
C62 C 0.6137(5) 0.2870(2) 0.3721(2) 0.0299(12) Uani 1 1 d . . . . .
C63 C 0.7677(6) 0.3411(3) 0.3631(4) 0.056(2) Uani 1 1 d . . . . .
H63A H 0.793372 0.307075 0.384273 0.067 Uiso 1 1 calc R . . . .
H63B H 0.791997 0.378428 0.379967 0.067 Uiso 1 1 calc R . . . .
C64 C 0.8078(5) 0.3372(3) 0.3076(4) 0.051(2) Uani 1 1 d . . . . .
C65 C 0.8184(6) 0.2835(3) 0.2825(4) 0.055(2) Uani 1 1 d . . . . .
H65 H 0.801996 0.247798 0.301026 0.066 Uiso 1 1 calc R . . . .
C66 C 0.8523(6) 0.2801(4) 0.2311(4) 0.064(2) Uani 1 1 d . . . . .
H66 H 0.859857 0.242362 0.214305 0.077 Uiso 1 1 calc R . . . .
C67 C 0.8761(6) 0.3333(5) 0.2029(4) 0.070(3) Uani 1 1 d . . . . .
H67 H 0.898832 0.331766 0.167080 0.084 Uiso 1 1 calc R . . . .
C68 C 0.8658(6) 0.3857(5) 0.2281(5) 0.072(3) Uani 1 1 d . . . . .
H68 H 0.881761 0.421497 0.209663 0.086 Uiso 1 1 calc R . . . .
C69 C 0.8330(6) 0.3891(4) 0.2797(4) 0.062(3) Uani 1 1 d . . . . .
H69 H 0.827253 0.426854 0.296610 0.074 Uiso 1 1 calc R . . . .
C70 C 1.1691(6) 0.1079(3) 0.2021(3) 0.0440(16) Uani 1 1 d . . . . .
H70 H 1.213848 0.143777 0.200242 0.053 Uiso 1 1 calc R . . . .
C71 C 0.3253(5) -0.1290(3) 0.4441(3) 0.0455(16) Uani 1 1 d . . . . .
H71 H 0.395917 -0.120299 0.432788 0.055 Uiso 1 1 calc R . . . .
C72 C 1.0927(11) 0.0458(6) 0.4732(5) 0.103(5) Uani 1 1 d . . . A 1
H72 H 1.092225 0.001771 0.479536 0.123 Uiso 1 1 calc R . . A 1
Cl1 Cl 1.04618(16) 0.13051(11) 0.18966(10) 0.0683(6) Uani 1 1 d . . . . .
Cl2 Cl 1.2103(2) 0.05574(11) 0.15488(11) 0.0850(9) Uani 1 1 d . . . . .
Cl3 Cl 1.1778(2) 0.07746(11) 0.26633(9) 0.0776(7) Uani 1 1 d . . . . .
Cl4 Cl 0.24363(15) -0.07781(9) 0.41168(7) 0.0557(5) Uani 1 1 d . . . . .
Cl5 Cl 0.2958(2) -0.20265(10) 0.42594(10) 0.0753(7) Uani 1 1 d . . . . .
Cl6 Cl 0.31753(15) -0.12066(15) 0.51330(8) 0.0782(8) Uani 1 1 d . . . . .
Cl7 Cl 1.0975(4) 0.05822(18) 0.40555(14) 0.1382(19) Uani 1 1 d . . . A 1
Cl8 Cl 0.9885(3) 0.07617(13) 0.50266(13) 0.1012(11) Uani 1 1 d . . . A 1
Cl9 Cl 1.2045(4) 0.0765(4) 0.5027(3) 0.211(3) Uani 1 1 d . . . A 1
N1 N 0.6436(3) -0.20855(19) 0.37436(17) 0.0231(9) Uani 1 1 d . . . . .
H1 H 0.611085 -0.174611 0.370427 0.028 Uiso 1 1 calc R . . . .
N2 N 0.6638(3) -0.12963(18) 0.29000(16) 0.0199(8) Uani 1 1 d . . . . .
H2 H 0.684655 -0.094691 0.301644 0.024 Uiso 1 1 calc R . . . .
N3 N 0.5346(3) -0.03744(18) 0.31075(17) 0.0200(8) Uani 1 1 d . . . . .
H3A H 0.550430 -0.000945 0.300793 0.024 Uiso 1 1 calc R . . . .
N4 N 0.6259(4) 0.04550(17) 0.37412(16) 0.0208(9) Uani 1 1 d . . . . .
H4A H 0.599616 0.081539 0.375071 0.025 Uiso 1 1 calc R . . . .
N5 N 0.6844(3) 0.13537(18) 0.30481(16) 0.0202(8) Uani 1 1 d . . . . .
H5 H 0.681333 0.172372 0.316487 0.024 Uiso 1 1 calc R . . . .
N6 N 0.5165(4) 0.20545(18) 0.28833(16) 0.0221(9) Uani 1 1 d . . . . .
H6A H 0.524174 0.243769 0.281698 0.027 Uiso 1 1 calc R . . . .
N7 N 0.5131(3) 0.29151(19) 0.36904(18) 0.0247(9) Uani 1 1 d . . . . .
H7A H 0.485249 0.326735 0.364103 0.030 Uiso 1 1 calc R . . . .
O1 O 0.7509(3) -0.27425(16) 0.33574(16) 0.0322(9) Uani 1 1 d . . . . .
O2 O 0.5420(3) -0.18214(16) 0.25023(17) 0.0326(9) Uani 1 1 d . . . . .
O3 O 0.5186(3) -0.10194(14) 0.37929(14) 0.0229(7) Uani 1 1 d . . . . .
O4 O 0.7541(3) -0.01118(15) 0.34226(15) 0.0243(7) Uani 1 1 d . . . . .
O5 O 0.6180(3) 0.06508(15) 0.25073(14) 0.0236(7) Uani 1 1 d . . . . .
O6 O 0.4747(3) 0.13672(16) 0.35050(15) 0.0271(8) Uani 1 1 d . . . . .
O7 O 0.6586(3) 0.24072(16) 0.38097(16) 0.0293(9) Uani 1 1 d . . . . .
O8 O 0.6576(3) 0.34044(19) 0.3637(2) 0.0467(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.405(8) . ?
C1 C14 1.392(8) . ?
C1 C17 1.517(8) . ?
C2 C3 1.442(8) . ?
C2 C15 1.417(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.349(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.436(9) . ?
C5 C6 1.409(9) . ?
C5 C16 1.413(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(10) . ?
C9 C10 1.429(10) . ?
C9 C16 1.430(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.337(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.439(8) . ?
C12 C13 1.390(9) . ?
C12 C15 1.422(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.421(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 N1 1.457(7) . ?
C18 C19 1.528(7) . ?
C18 N1 1.331(7) . ?
C18 O1 1.236(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.542(8) . ?
C19 N2 1.446(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.504(7) . ?
C21 C22 1.416(7) . ?
C21 C34 1.391(7) . ?
C22 C23 1.430(7) . ?
C22 C35 1.419(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.435(8) . ?
C25 C26 1.398(7) . ?
C25 C36 1.410(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(8) . ?
C29 C30 1.441(8) . ?
C29 C36 1.412(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.342(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.445(7) . ?
C32 C33 1.395(8) . ?
C32 C35 1.422(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.435(7) . ?
C37 C38 1.532(8) . ?
C37 N2 1.334(7) . ?
C37 O2 1.228(6) . ?
C38 C39 1.529(7) . ?
C38 C40 1.519(8) . ?
C38 N3 1.467(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.534(7) . ?
C41 N3 1.336(7) . ?
C41 O3 1.239(6) . ?
C42 C43 1.534(8) . ?
C42 C44 1.514(8) . ?
C42 N4 1.465(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.540(7) . ?
C45 N4 1.351(7) . ?
C45 O4 1.232(6) . ?
C46 C47 1.540(7) . ?
C46 C48 1.525(7) . ?
C46 N5 1.467(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.532(7) . ?
C49 N5 1.348(7) . ?
C49 O5 1.238(6) . ?
C50 C51 1.535(7) . ?
C50 C52 1.523(8) . ?
C50 N6 1.464(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.524(7) . ?
C53 N6 1.342(7) . ?
C53 O6 1.226(6) . ?
C54 H54 1.0000 . ?
C54 C55 1.534(8) . ?
C54 N7 1.453(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.508(7) . ?
C56 C57 1.402(8) . ?
C56 C61 1.384(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.369(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(8) . ?
C61 H61 0.9500 . ?
C62 N7 1.344(8) . ?
C62 O7 1.217(7) . ?
C62 O8 1.348(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.494(13) . ?
C63 O8 1.464(9) . ?
C64 C65 1.366(12) . ?
C64 C69 1.397(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.369(13) . ?
C66 H66 0.9500 . ?
C66 C67 1.421(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.340(16) . ?
C68 H68 0.9500 . ?
C68 C69 1.369(15) . ?
C69 H69 0.9500 . ?
C70 H70 1.0000 . ?
C70 Cl1 1.740(8) . ?
C70 Cl2 1.753(7) . ?
C70 Cl3 1.754(7) . ?
C71 H71 1.0000 . ?
C71 Cl4 1.777(7) . ?
C71 Cl5 1.757(8) . ?
C71 Cl6 1.749(7) . ?
C72 H72 1.0000 . ?
C72 Cl7 1.721(11) . ?
C72 Cl8 1.712(12) . ?
C72 Cl9 1.797(18) . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7A 0.8800 . ?

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
C2 C1 C17 121.7(5) . . ?
C14 C1 C2 118.8(5) . . ?
C14 C1 C17 119.5(5) . . ?
C1 C2 C3 122.4(5) . . ?
C1 C2 C15 119.8(5) . . ?
C15 C2 C3 117.9(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 121.9(6) . . ?
C6 C5 C16 119.6(6) . . ?
C16 C5 C4 118.4(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(7) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(7) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 123.7(6) . . ?
C8 C9 C16 118.2(6) . . ?
C10 C9 C16 118.1(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.1(6) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 C15 118.8(5) . . ?
C15 C12 C11 119.2(6) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C1 C14 H14 119.0 . . ?
C13 C14 C1 122.0(6) . . ?
C13 C14 H14 119.0 . . ?
C2 C15 C12 120.2(5) . . ?
C2 C15 C16 120.7(5) . . ?
C16 C15 C12 119.1(5) . . ?
C5 C16 C9 119.4(6) . . ?
C5 C16 C15 120.1(5) . . ?
C15 C16 C9 120.5(5) . . ?
C1 C17 H17A 109.6 . . ?
C1 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
N1 C17 C1 110.1(4) . . ?
N1 C17 H17A 109.6 . . ?
N1 C17 H17B 109.6 . . ?
N1 C18 C19 117.4(4) . . ?
O1 C18 C19 118.5(5) . . ?
O1 C18 N1 124.1(5) . . ?
C18 C19 H19 107.5 . . ?
C18 C19 C20 109.0(4) . . ?
C20 C19 H19 107.5 . . ?
N2 C19 C18 115.1(4) . . ?
N2 C19 H19 107.5 . . ?
N2 C19 C20 109.9(4) . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.7(4) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C22 C21 C20 120.7(5) . . ?
C34 C21 C20 119.6(5) . . ?
C34 C21 C22 119.7(5) . . ?
C21 C22 C23 122.5(5) . . ?
C21 C22 C35 119.0(5) . . ?
C35 C22 C23 118.5(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(5) . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 121.8(5) . . ?
C26 C25 C36 119.2(5) . . ?
C36 C25 C24 119.0(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 122.1(5) . . ?
C28 C29 C36 118.8(5) . . ?
C36 C29 C30 119.0(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(5) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(5) . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 C35 119.1(5) . . ?
C35 C32 C31 118.9(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C21 C34 H34 119.3 . . ?
C33 C34 C21 121.5(5) . . ?
C33 C34 H34 119.3 . . ?
C22 C35 C32 120.3(5) . . ?
C22 C35 C36 120.1(5) . . ?
C32 C35 C36 119.5(5) . . ?
C25 C36 C29 120.2(5) . . ?
C25 C36 C35 119.9(5) . . ?
C29 C36 C35 119.9(5) . . ?
N2 C37 C38 118.5(4) . . ?
O2 C37 C38 119.7(5) . . ?
O2 C37 N2 121.6(5) . . ?
C39 C38 C37 107.3(4) . . ?
C40 C38 C37 109.8(5) . . ?
C40 C38 C39 109.6(5) . . ?
N3 C38 C37 110.3(4) . . ?
N3 C38 C39 108.0(4) . . ?
N3 C38 C40 111.6(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 118.0(4) . . ?
O3 C41 C42 119.6(4) . . ?
O3 C41 N3 122.3(5) . . ?
C41 C42 C43 109.5(4) . . ?
C44 C42 C41 107.1(5) . . ?
C44 C42 C43 110.8(5) . . ?
N4 C42 C41 110.9(4) . . ?
N4 C42 C43 111.3(5) . . ?
N4 C42 C44 107.2(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 C46 115.5(4) . . ?
O4 C45 C46 121.5(5) . . ?
O4 C45 N4 122.9(5) . . ?
C45 C46 C47 107.4(4) . . ?
C48 C46 C45 111.0(4) . . ?
C48 C46 C47 109.8(5) . . ?
N5 C46 C45 109.8(4) . . ?
N5 C46 C47 108.2(4) . . ?
N5 C46 C48 110.5(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 C50 118.1(4) . . ?
O5 C49 C50 120.3(5) . . ?
O5 C49 N5 121.6(5) . . ?
C49 C50 C51 107.7(4) . . ?
C52 C50 C49 110.8(4) . . ?
C52 C50 C51 110.6(5) . . ?
N6 C50 C49 109.7(4) . . ?
N6 C50 C51 107.5(4) . . ?
N6 C50 C52 110.5(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C53 C54 116.6(4) . . ?
O6 C53 C54 120.0(5) . . ?
O6 C53 N6 123.4(5) . . ?
C53 C54 H54 108.3 . . ?
C53 C54 C55 109.0(4) . . ?
C55 C54 H54 108.3 . . ?
N7 C54 C53 112.3(4) . . ?
N7 C54 H54 108.3 . . ?
N7 C54 C55 110.6(4) . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 C54 112.9(4) . . ?
C56 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C57 C56 C55 120.9(5) . . ?
C61 C56 C55 120.0(5) . . ?
C61 C56 C57 119.1(5) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(6) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.5(5) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.7(5) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.6 . . ?
C59 C60 C61 118.8(5) . . ?
C61 C60 H60 120.6 . . ?
C56 C61 C60 121.2(5) . . ?
C56 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
N7 C62 O8 110.9(5) . . ?
O7 C62 N7 124.3(5) . . ?
O7 C62 O8 124.9(6) . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
O8 C63 H63A 109.3 . . ?
O8 C63 H63B 109.3 . . ?
O8 C63 C64 111.4(6) . . ?
C65 C64 C63 121.3(7) . . ?
C65 C64 C69 118.4(9) . . ?
C69 C64 C63 120.3(8) . . ?
C64 C65 H65 119.4 . . ?
C64 C65 C66 121.2(8) . . ?
C66 C65 H65 119.4 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.7(10) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 120.8 . . ?
C68 C67 C66 118.5(10) . . ?
C68 C67 H67 120.8 . . ?
C67 C68 H68 119.1 . . ?
C67 C68 C69 121.8(8) . . ?
C69 C68 H68 119.1 . . ?
C64 C69 H69 119.8 . . ?
C68 C69 C64 120.4(9) . . ?
C68 C69 H69 119.8 . . ?
Cl1 C70 H70 108.5 . . ?
Cl1 C70 Cl2 111.4(4) . . ?
Cl1 C70 Cl3 109.9(4) . . ?
Cl2 C70 H70 108.5 . . ?
Cl2 C70 Cl3 110.0(4) . . ?
Cl3 C70 H70 108.5 . . ?
Cl4 C71 H71 108.5 . . ?
Cl5 C71 H71 108.5 . . ?
Cl5 C71 Cl4 110.5(4) . . ?
Cl6 C71 H71 108.5 . . ?
Cl6 C71 Cl4 110.5(4) . . ?
Cl6 C71 Cl5 110.2(4) . . ?
Cl7 C72 H72 108.5 . . ?
Cl7 C72 Cl9 108.3(8) . . ?
Cl8 C72 H72 108.5 . . ?
Cl8 C72 Cl7 113.1(7) . . ?
Cl8 C72 Cl9 109.9(8) . . ?
Cl9 C72 H72 108.5 . . ?
C17 N1 H1 118.6 . . ?
C18 N1 C17 122.8(4) . . ?
C18 N1 H1 118.6 . . ?
C19 N2 H2 119.9 . . ?
C37 N2 C19 120.2(4) . . ?
C37 N2 H2 119.9 . . ?
C38 N3 H3A 118.8 . . ?
C41 N3 C38 122.3(4) . . ?
C41 N3 H3A 118.8 . . ?
C42 N4 H4A 118.1 . . ?
C45 N4 C42 123.8(4) . . ?
C45 N4 H4A 118.1 . . ?
C46 N5 H5 119.2 . . ?
C49 N5 C46 121.7(4) . . ?
C49 N5 H5 119.2 . . ?
C50 N6 H6A 118.6 . . ?
C53 N6 C50 122.8(4) . . ?
C53 N6 H6A 118.6 . . ?
C54 N7 H7A 119.6 . . ?
C62 N7 C54 120.9(4) . . ?
C62 N7 H7A 119.6 . . ?
C62 O8 C63 116.4(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O3 0.88 2.05 2.912(6) 165.3 . yes
N2 H2 O4 0.88 2.32 3.193(5) 170.9 . yes
N3 H3A O5 0.88 2.14 2.961(5) 155.4 . yes
N4 H4A O6 0.88 2.16 2.927(6) 145.4 . yes
N5 H5 O7 0.88 2.25 3.056(6) 152.5 . yes
N6 H6A O2 0.88 2.04 2.807(5) 144.7 3_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 179.0(5) . . . . ?
C1 C2 C15 C12 2.3(7) . . . . ?
C1 C2 C15 C16 -178.1(5) . . . . ?
C1 C17 N1 C18 123.7(5) . . . . ?
C2 C1 C14 C13 1.9(8) . . . . ?
C2 C1 C17 N1 -64.6(7) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C2 C15 C16 C5 -0.8(7) . . . . ?
C2 C15 C16 C9 178.8(5) . . . . ?
C3 C2 C15 C12 -177.9(5) . . . . ?
C3 C2 C15 C16 1.8(7) . . . . ?
C3 C4 C5 C6 179.4(6) . . . . ?
C3 C4 C5 C16 2.0(8) . . . . ?
C4 C5 C6 C7 -179.3(6) . . . . ?
C4 C5 C16 C9 179.4(5) . . . . ?
C4 C5 C16 C15 -1.1(8) . . . . ?
C5 C6 C7 C8 0.8(10) . . . . ?
C6 C5 C16 C9 1.9(8) . . . . ?
C6 C5 C16 C15 -178.5(5) . . . . ?
C6 C7 C8 C9 0.3(10) . . . . ?
C7 C8 C9 C10 178.1(6) . . . . ?
C7 C8 C9 C16 -0.3(9) . . . . ?
C8 C9 C10 C11 -178.4(6) . . . . ?
C8 C9 C16 C5 -0.8(8) . . . . ?
C8 C9 C16 C15 179.6(5) . . . . ?
C9 C10 C11 C12 -0.6(9) . . . . ?
C10 C9 C16 C5 -179.3(5) . . . . ?
C10 C9 C16 C15 1.1(8) . . . . ?
C10 C11 C12 C13 -178.5(6) . . . . ?
C10 C11 C12 C15 0.1(8) . . . . ?
C11 C12 C13 C14 178.3(5) . . . . ?
C11 C12 C15 C2 -179.4(5) . . . . ?
C11 C12 C15 C16 1.0(7) . . . . ?
C12 C13 C14 C1 -0.2(8) . . . . ?
C12 C15 C16 C5 178.8(5) . . . . ?
C12 C15 C16 C9 -1.6(7) . . . . ?
C13 C12 C15 C2 -0.7(7) . . . . ?
C13 C12 C15 C16 179.7(5) . . . . ?
C14 C1 C2 C3 177.3(5) . . . . ?
C14 C1 C2 C15 -2.9(7) . . . . ?
C14 C1 C17 N1 113.9(6) . . . . ?
C15 C2 C3 C4 -0.9(7) . . . . ?
C15 C12 C13 C14 -0.3(8) . . . . ?
C16 C5 C6 C7 -1.9(9) . . . . ?
C16 C9 C10 C11 0.0(9) . . . . ?
C17 C1 C2 C3 -4.2(7) . . . . ?
C17 C1 C2 C15 175.7(4) . . . . ?
C17 C1 C14 C13 -176.7(5) . . . . ?
C18 C19 C20 C21 161.1(4) . . . . ?
C18 C19 N2 C37 -75.7(6) . . . . ?
C19 C18 N1 C17 -171.8(5) . . . . ?
C19 C20 C21 C22 -76.6(6) . . . . ?
C19 C20 C21 C34 102.4(6) . . . . ?
C20 C19 N2 C37 160.8(4) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C20 C21 C22 C35 179.7(5) . . . . ?
C20 C21 C34 C33 179.8(5) . . . . ?
C21 C22 C23 C24 179.6(5) . . . . ?
C21 C22 C35 C32 0.4(7) . . . . ?
C21 C22 C35 C36 178.9(5) . . . . ?
C22 C21 C34 C33 -1.3(8) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C22 C35 C36 C25 2.2(8) . . . . ?
C22 C35 C36 C29 -178.3(5) . . . . ?
C23 C22 C35 C32 -178.9(5) . . . . ?
C23 C22 C35 C36 -0.4(7) . . . . ?
C23 C24 C25 C26 -179.4(5) . . . . ?
C23 C24 C25 C36 0.9(8) . . . . ?
C24 C25 C26 C27 -178.3(5) . . . . ?
C24 C25 C36 C29 178.1(5) . . . . ?
C24 C25 C36 C35 -2.5(8) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C26 C25 C36 C29 -1.6(8) . . . . ?
C26 C25 C36 C35 177.9(5) . . . . ?
C26 C27 C28 C29 -0.4(9) . . . . ?
C27 C28 C29 C30 179.6(6) . . . . ?
C27 C28 C29 C36 0.1(9) . . . . ?
C28 C29 C30 C31 177.8(6) . . . . ?
C28 C29 C36 C25 0.9(8) . . . . ?
C28 C29 C36 C35 -178.6(5) . . . . ?
C29 C30 C31 C32 1.3(9) . . . . ?
C30 C29 C36 C25 -178.6(5) . . . . ?
C30 C29 C36 C35 1.9(8) . . . . ?
C30 C31 C32 C33 178.8(5) . . . . ?
C30 C31 C32 C35 0.9(8) . . . . ?
C31 C32 C33 C34 -177.3(5) . . . . ?
C31 C32 C35 C22 176.9(5) . . . . ?
C31 C32 C35 C36 -1.6(7) . . . . ?
C32 C33 C34 C21 0.6(9) . . . . ?
C32 C35 C36 C25 -179.3(5) . . . . ?
C32 C35 C36 C29 0.2(7) . . . . ?
C33 C32 C35 C22 -1.1(8) . . . . ?
C33 C32 C35 C36 -179.6(5) . . . . ?
C34 C21 C22 C23 180.0(5) . . . . ?
C34 C21 C22 C35 0.8(8) . . . . ?
C35 C22 C23 C24 -1.2(8) . . . . ?
C35 C32 C33 C34 0.6(8) . . . . ?
C36 C25 C26 C27 1.3(9) . . . . ?
C36 C29 C30 C31 -2.7(8) . . . . ?
C37 C38 N3 C41 -57.9(6) . . . . ?
C38 C37 N2 C19 178.5(4) . . . . ?
C39 C38 N3 C41 -174.9(5) . . . . ?
C40 C38 N3 C41 64.5(6) . . . . ?
C41 C42 N4 C45 -61.2(7) . . . . ?
C42 C41 N3 C38 -178.1(5) . . . . ?
C43 C42 N4 C45 61.0(6) . . . . ?
C44 C42 N4 C45 -177.8(5) . . . . ?
C45 C46 N5 C49 -53.7(6) . . . . ?
C46 C45 N4 C42 -174.3(4) . . . . ?
C47 C46 N5 C49 -170.7(4) . . . . ?
C48 C46 N5 C49 69.0(6) . . . . ?
C49 C50 N6 C53 -54.6(7) . . . . ?
C50 C49 N5 C46 -177.5(4) . . . . ?
C51 C50 N6 C53 -171.4(5) . . . . ?
C52 C50 N6 C53 67.9(6) . . . . ?
C53 C54 C55 C56 171.7(4) . . . . ?
C53 C54 N7 C62 -51.2(6) . . . . ?
C54 C53 N6 C50 -174.3(5) . . . . ?
C54 C55 C56 C57 94.5(6) . . . . ?
C54 C55 C56 C61 -84.0(6) . . . . ?
C55 C54 N7 C62 -173.3(5) . . . . ?
C55 C56 C57 C58 -175.6(5) . . . . ?
C55 C56 C61 C60 176.3(5) . . . . ?
C56 C57 C58 C59 -2.0(10) . . . . ?
C57 C56 C61 C60 -2.3(8) . . . . ?
C57 C58 C59 C60 0.4(10) . . . . ?
C58 C59 C60 C61 0.4(9) . . . . ?
C59 C60 C61 C56 0.6(9) . . . . ?
C61 C56 C57 C58 2.9(9) . . . . ?
C63 C64 C65 C66 178.0(7) . . . . ?
C63 C64 C69 C68 -177.3(7) . . . . ?
C64 C63 O8 C62 95.9(7) . . . . ?
C64 C65 C66 C67 -0.6(12) . . . . ?
C65 C64 C69 C68 1.1(10) . . . . ?
C65 C66 C67 C68 0.9(12) . . . . ?
C66 C67 C68 C69 -0.2(12) . . . . ?
C67 C68 C69 C64 -0.8(12) . . . . ?
C69 C64 C65 C66 -0.4(11) . . . . ?
N1 C18 C19 C20 111.1(5) . . . . ?
N1 C18 C19 N2 -12.9(7) . . . . ?
N2 C19 C20 C21 -71.9(5) . . . . ?
N2 C37 C38 C39 94.1(5) . . . . ?
N2 C37 C38 C40 -146.8(5) . . . . ?
N2 C37 C38 N3 -23.4(6) . . . . ?
N3 C41 C42 C43 -144.3(5) . . . . ?
N3 C41 C42 C44 95.5(5) . . . . ?
N3 C41 C42 N4 -21.1(7) . . . . ?
N4 C45 C46 C47 77.4(5) . . . . ?
N4 C45 C46 C48 -162.6(5) . . . . ?
N4 C45 C46 N5 -40.1(6) . . . . ?
N5 C49 C50 C51 84.2(5) . . . . ?
N5 C49 C50 C52 -154.8(5) . . . . ?
N5 C49 C50 N6 -32.5(6) . . . . ?
N6 C53 C54 C55 86.5(6) . . . . ?
N6 C53 C54 N7 -36.5(6) . . . . ?
N7 C54 C55 C56 -64.3(6) . . . . ?
N7 C62 O8 C63 -176.8(6) . . . . ?
O1 C18 C19 C20 -66.7(6) . . . . ?
O1 C18 C19 N2 169.3(5) . . . . ?
O1 C18 N1 C17 5.9(8) . . . . ?
O2 C37 C38 C39 -81.9(6) . . . . ?
O2 C37 C38 C40 37.2(7) . . . . ?
O2 C37 C38 N3 160.6(5) . . . . ?
O2 C37 N2 C19 -5.5(7) . . . . ?
O3 C41 C42 C43 38.6(7) . . . . ?
O3 C41 C42 C44 -81.6(6) . . . . ?
O3 C41 C42 N4 161.8(5) . . . . ?
O3 C41 N3 C38 -1.1(7) . . . . ?
O4 C45 C46 C47 -99.6(5) . . . . ?
O4 C45 C46 C48 20.4(7) . . . . ?
O4 C45 C46 N5 142.9(5) . . . . ?
O4 C45 N4 C42 2.6(8) . . . . ?
O5 C49 C50 C51 -94.2(6) . . . . ?
O5 C49 C50 C52 26.8(7) . . . . ?
O5 C49 C50 N6 149.1(5) . . . . ?
O5 C49 N5 C46 0.9(7) . . . . ?
O6 C53 C54 C55 -92.5(6) . . . . ?
O6 C53 C54 N7 144.6(5) . . . . ?
O6 C53 N6 C50 4.6(8) . . . . ?
O7 C62 N7 C54 -3.1(9) . . . . ?
O7 C62 O8 C63 2.7(10) . . . . ?
O8 C62 N7 C54 176.5(5) . . . . ?
O8 C63 C64 C65 -83.4(8) . . . . ?
O8 C63 C64 C69 95.0(7) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Cryostream 700'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s5108r
_database_code_depnum_ccdc_archive 'CCDC 1843679'
_audit_update_record             
;
2018-05-16 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C52 H52 N8 O5'
_chemical_formula_sum            'C53 H53 Cl3 N8 O5'
_chemical_formula_weight         988.38
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7198(6)
_cell_length_b                   18.6592(11)
_cell_length_c                   14.0802(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.161(7)
_cell_angle_gamma                90
_cell_volume                     2553.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3793
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      65.7350
_cell_measurement_theta_min      3.1390
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -6 2 0.0594
-5 6 -2 0.0594
6 -2 -1 0.0185
-6 2 1 0.0185
-3 -4 -7 0.0154
3 4 7 0.0154
3 9 -3 0.0918
-3 -9 3 0.0918

_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0255 -6.0402 1.9745 0.0518 0.0300 0.9629
-5.0255 6.0402 -1.9745 -0.0518 -0.0300 -0.9629
6.0266 -2.0174 -1.0174 0.0343 -0.4520 0.8644
-6.0266 2.0174 1.0174 -0.0343 0.4520 -0.8644
-3.0136 -4.0018 -7.0082 -0.8969 -0.0317 -0.3484
3.0136 4.0018 7.0082 0.8969 0.0317 0.3484
3.0073 9.0435 -2.9817 0.3035 -0.8919 -0.0540
-3.0073 -9.0435 2.9817 -0.3035 0.8919 0.0540

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30504
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   2.00   1.00    2.00    --    5.00  57.00-180.00   27
  2  ω      4.00  32.00   1.00    2.00    --  -45.10  57.00 -30.00   28
  3  ω   -125.00 -12.00   1.00    2.00    --  -45.10 -57.00 -60.00  113
  4  ω   -131.00  -8.00   1.00    2.00    --  -45.10 -44.00  34.22  123
  5  ω   -116.00 -15.00   1.00    2.00    --  -45.10 -57.00 120.00  101
  6  ω   -134.00  -6.00   1.00    2.00    --  -45.10 -73.00 -83.03  128
  7  ω   -103.00 -75.00   1.00    8.00    -- -110.00 -76.00 -30.00   28
  8  ω   -197.00 -76.00   1.00    8.00    -- -110.00 -38.00 120.00  121
  9  ω   -193.00 -70.00   1.00    8.00    -- -110.00 -76.00-180.00  123
 10  ω   -105.00 -78.00   1.00    8.00    -- -110.00 -57.00 -30.00   27
 11  ω   -106.00 -79.00   1.00    8.00    -- -110.00  57.00  30.00   27
 12  ω   -149.00 -21.00   1.00    8.00    -- -110.00  76.00 -30.00  128
 13  ω   -194.00-106.00   1.00    8.00    -- -110.00 -57.00-120.00   88
 14  ω   -113.00 -88.00   1.00    8.00    -- -110.00  57.00  60.00   25
 15  ω   -193.00-166.00   1.00    8.00    -- -110.00 -57.00 -30.00   27
 16  ω   -192.00 -72.00   1.00    8.00    -- -110.00 -76.00 -60.00  120
 17  ω   -128.00-101.00   1.00    8.00    -- -110.00 -19.00-150.00   27
 18  ω   -189.00-160.00   1.00    8.00    -- -110.00 -19.00-150.00   29
 19  ω    -64.00 -22.00   1.00    8.00    -- -110.00 -19.00-150.00   42
 20  ω   -159.00 -78.00   1.00    8.00    -- -110.00 -57.00-150.00   81
 21  ω   -181.00-122.00   1.00    8.00    -- -110.00 -38.00 -30.00   59
 22  ω   -111.00 -70.00   1.00    8.00    -- -110.00 -38.00 -30.00   41
 23  ω   -179.00 -84.00   1.00    8.00    -- -110.00 -38.00  90.00   95
 24  ω    -54.00 -25.00   1.00    8.00    -- -110.00 -19.00  60.00   29
 25  ω   -141.00 -92.00   1.00    8.00    -- -110.00  57.00  90.00   49
 26  ω    -69.00 -44.00   1.00    8.00    -- -110.00  57.00  90.00   25
 27  ω    -65.00 -21.00   1.00    8.00    -- -110.00  57.00  60.00   44
 28  ω   -111.00 -86.00   1.00    8.00    -- -110.00  38.00-150.00   25
 29  ω    -74.00 -30.00   1.00    8.00    -- -110.00  38.00-150.00   44
 30  ω   -108.00 -72.00   1.00    8.00    -- -110.00 -38.00 -60.00   36
 31  ω    -92.00 -65.00   1.00    8.00    -- -110.00  38.00 -90.00   27
 32  ω   -139.00-114.00   1.00    8.00    -- -110.00  38.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0363817000
_diffrn_orient_matrix_UB_12      0.0492316000
_diffrn_orient_matrix_UB_13      0.0842207000
_diffrn_orient_matrix_UB_21      -0.0802517000
_diffrn_orient_matrix_UB_22      -0.0497034000
_diffrn_orient_matrix_UB_23      0.0674181000
_diffrn_orient_matrix_UB_31      0.1318017000
_diffrn_orient_matrix_UB_32      -0.0438448000
_diffrn_orient_matrix_UB_33      0.0180743000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                7244
_reflns_number_total             10270
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2544 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(14)
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10270
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0934P)²+0.0168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim Cl4 \\sim Cl1 \\sim Cl2 \\sim Cl3 \\sim Cl5: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C1, Cl4, Cl1, Cl2, Cl3, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cl1)=Sof(Cl2)=Sof(H1B)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl5)=Sof(H1A)=FVAR(1)
5.a Riding coordinates:
 N4(H4), N3(H3), N2(H2), N1(H1), N5(H5)
5.b Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C1(H1B)
5.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C36(H36), C35(H35), C33(H33), C34(H34),
 C41(H41), C40(H40), C18(H18), C17(H17), C19(H19), C20(H20), C28(H28), C27(H27),
  C26(H26), C24(H24), C25(H25)
5.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C12(H12A,H12B,H12C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl4 Cl 0.5857(3) 0.56662(13) 0.33318(17) 0.1042(7) Uani 1 1 d . U . . .
Cl1 Cl 0.5940(13) 0.7075(5) 0.4243(5) 0.099(3) Uani 0.55(3) 1 d . U P A 2
O1 O 0.6951(4) 0.3420(3) 0.8098(4) 0.0757(13) Uani 1 1 d . . . . .
O2 O 0.4903(4) 0.47230(18) 0.9083(3) 0.0524(9) Uani 1 1 d . . . . .
O3 O 0.2299(4) 0.4532(2) 0.7096(3) 0.0574(9) Uani 1 1 d . . . . .
O5 O 0.6218(4) 0.72586(18) 0.9871(3) 0.0546(9) Uani 1 1 d . . . . .
O4 O 0.4770(4) 0.5698(2) 0.5691(3) 0.0585(10) Uani 1 1 d . . . . .
N4 N 0.4812(4) 0.5569(2) 0.7287(3) 0.0413(9) Uani 1 1 d . . . . .
H4 H 0.485021 0.527789 0.775896 0.050 Uiso 1 1 d R . . . .
N3 N 0.4469(4) 0.4114(2) 0.7139(3) 0.0444(9) Uani 1 1 d . . . . .
H3 H 0.504496 0.384002 0.742775 0.053 Uiso 1 1 d R . . . .
N2 N 0.4060(4) 0.3590(2) 0.8967(3) 0.0480(10) Uani 1 1 d . . . . .
H2 H 0.419841 0.314984 0.912041 0.058 Uiso 1 1 d R . . . .
N1 N 0.6539(5) 0.3066(2) 0.9608(4) 0.0572(11) Uani 1 1 d . . . . .
H1 H 0.652876 0.271615 1.000597 0.069 Uiso 1 1 d R . . . .
N6 N 0.6969(6) 0.1717(3) 0.9231(4) 0.0684(14) Uani 1 1 d . . . . .
N7 N 0.7172(7) 0.1077(3) 0.9101(5) 0.0776(16) Uani 1 1 d . . . . .
N8 N 0.7294(9) 0.0476(4) 0.9056(6) 0.101(2) Uani 1 1 d . . . . .
N5 N 0.5940(4) 0.6231(2) 0.9039(3) 0.0447(9) Uani 1 1 d . . . . .
H5 H 0.580285 0.577578 0.906917 0.054 Uiso 1 1 d R . . . .
C39 C 0.1689(7) 0.8633(3) 0.7189(5) 0.0652(16) Uani 1 1 d . . . . .
C42 C 0.1145(8) 0.9313(4) 0.7033(7) 0.086(2) Uani 1 1 d . . . . .
H42 H 0.157836 0.962846 0.662014 0.103 Uiso 1 1 calc R . . . .
C43 C -0.0065(9) 0.9520(4) 0.7505(8) 0.096(3) Uani 1 1 d . . . . .
H43 H -0.042490 0.997329 0.738922 0.115 Uiso 1 1 calc R . . . .
C44 C -0.0733(7) 0.9076(4) 0.8129(7) 0.084(2) Uani 1 1 d . . . . .
H44 H -0.152640 0.923008 0.843467 0.101 Uiso 1 1 calc R . . . .
C37 C -0.0215(6) 0.8401(3) 0.8298(5) 0.0637(16) Uani 1 1 d . . . . .
C36 C -0.0891(6) 0.7918(4) 0.8928(5) 0.0679(17) Uani 1 1 d . . . . .
H36 H -0.170258 0.806153 0.921935 0.082 Uiso 1 1 calc R . . . .
C35 C -0.0386(6) 0.7259(4) 0.9113(5) 0.0609(15) Uani 1 1 d . . . . .
H35 H -0.086230 0.695289 0.951742 0.073 Uiso 1 1 calc R . . . .
C32 C 0.0875(5) 0.7027(3) 0.8692(4) 0.0525(12) Uani 1 1 d . . . . .
C33 C 0.1419(6) 0.6345(3) 0.8874(4) 0.0548(13) Uani 1 1 d . . . . .
H33 H 0.094607 0.602781 0.926372 0.066 Uiso 1 1 calc R . . . .
C34 C 0.2659(6) 0.6143(3) 0.8473(4) 0.0508(12) Uani 1 1 d . . . . .
H34 H 0.302363 0.569610 0.862390 0.061 Uiso 1 1 calc R . . . .
C29 C 0.3377(5) 0.6584(3) 0.7854(4) 0.0443(11) Uani 1 1 d . . . . .
C30 C 0.2822(6) 0.7252(3) 0.7604(4) 0.0478(11) Uani 1 1 d . . . . .
C31 C 0.1586(5) 0.7479(3) 0.8053(4) 0.0493(12) Uani 1 1 d . . . . .
C38 C 0.1024(6) 0.8174(3) 0.7846(5) 0.0574(14) Uani 1 1 d . . . . .
C41 C 0.3435(6) 0.7725(3) 0.6922(4) 0.0527(12) Uani 1 1 d . . . . .
H41 H 0.423074 0.758157 0.661021 0.063 Uiso 1 1 calc R . . . .
C40 C 0.2888(6) 0.8375(3) 0.6720(5) 0.0608(15) Uani 1 1 d . . . . .
H40 H 0.330654 0.866117 0.626335 0.073 Uiso 1 1 calc R . . . .
C9 C 0.4760(5) 0.6336(2) 0.7469(4) 0.0422(10) Uani 1 1 d . . . . .
H9 H 0.488340 0.657426 0.685515 0.051 Uiso 1 1 calc R . . . .
C8 C 0.4803(5) 0.5309(3) 0.6404(4) 0.0433(11) Uani 1 1 d . . . . .
C7 C 0.4924(5) 0.4494(2) 0.6281(4) 0.0441(10) Uani 1 1 d . . . . .
C6 C 0.3203(5) 0.4177(3) 0.7491(4) 0.0462(11) Uani 1 1 d . . . . .
C5 C 0.2844(5) 0.3747(3) 0.8390(4) 0.0516(12) Uani 1 1 d . . . . .
C4 C 0.4987(6) 0.4077(3) 0.9280(4) 0.0497(12) Uani 1 1 d . . . . .
C3 C 0.6135(6) 0.3785(3) 0.9927(5) 0.0589(14) Uani 1 1 d . . . . .
C2 C 0.6925(6) 0.2944(3) 0.8706(5) 0.0631(16) Uani 1 1 d . . . . .
C51 C 0.7370(7) 0.2198(4) 0.8431(5) 0.0671(16) Uani 1 1 d . . . . .
C52 C 0.8911(8) 0.2181(5) 0.8267(8) 0.101(3) Uani 1 1 d . . . . .
H52A H 0.937784 0.235024 0.882594 0.152 Uiso 1 1 calc GR . . . .
H52B H 0.913674 0.248413 0.773898 0.152 Uiso 1 1 calc GR . . . .
H52C H 0.919455 0.169904 0.813355 0.152 Uiso 1 1 calc GR . . . .
C53 C 0.6565(9) 0.1991(5) 0.7543(6) 0.089(2) Uani 1 1 d . . . . .
H53A H 0.688955 0.153789 0.731156 0.134 Uiso 1 1 calc GR . . . .
H53B H 0.669378 0.235052 0.706288 0.134 Uiso 1 1 calc GR . . . .
H53C H 0.560535 0.195518 0.769371 0.134 Uiso 1 1 calc GR . . . .
C49 C 0.5532(8) 0.3718(3) 1.0925(5) 0.0702(17) Uani 1 1 d . . . . .
H49A H 0.476385 0.339473 1.091204 0.105 Uiso 1 1 calc GR . . . .
H49B H 0.523043 0.418068 1.113893 0.105 Uiso 1 1 calc GR . . . .
H49C H 0.622232 0.353743 1.135101 0.105 Uiso 1 1 calc GR . . . .
C50 C 0.7390(7) 0.4273(3) 0.9932(6) 0.080(2) Uani 1 1 d . . . . .
H50A H 0.807293 0.408287 1.035631 0.120 Uiso 1 1 calc GR . . . .
H50B H 0.712583 0.474346 1.014040 0.120 Uiso 1 1 calc GR . . . .
H50C H 0.776306 0.430224 0.930244 0.120 Uiso 1 1 calc GR . . . .
C47 C 0.1768(6) 0.4149(4) 0.8969(5) 0.0672(16) Uani 1 1 d . . . . .
H47A H 0.142038 0.384179 0.945941 0.101 Uiso 1 1 calc GR . . . .
H47B H 0.102592 0.429426 0.856089 0.101 Uiso 1 1 calc GR . . . .
H47C H 0.218126 0.456559 0.925181 0.101 Uiso 1 1 calc GR . . . .
C48 C 0.2287(7) 0.3027(3) 0.8045(5) 0.0661(16) Uani 1 1 d . . . . .
H48A H 0.297553 0.278966 0.767164 0.099 Uiso 1 1 calc GR . . . .
H48B H 0.148037 0.310472 0.766344 0.099 Uiso 1 1 calc GR . . . .
H48C H 0.205587 0.273435 0.858157 0.099 Uiso 1 1 calc GR . . . .
C10 C 0.5976(5) 0.6571(2) 0.8105(3) 0.0413(10) Uani 1 1 d . . . . .
H10 H 0.589210 0.708944 0.820467 0.050 Uiso 1 1 calc R . . . .
C11 C 0.6111(5) 0.6596(3) 0.9851(4) 0.0436(10) Uani 1 1 d . . . . .
C12 C 0.6235(7) 0.6155(3) 1.0736(4) 0.0599(14) Uani 1 1 d . . . . .
H12A H 0.718658 0.605179 1.085804 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.573856 0.571389 1.065533 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.585760 0.641555 1.126241 0.090 Uiso 1 1 calc GR . . . .
C45 C 0.4138(7) 0.4251(3) 0.5411(4) 0.0626(15) Uani 1 1 d . . . . .
H45A H 0.423256 0.374152 0.534004 0.094 Uiso 1 1 calc GR . . . .
H45B H 0.449856 0.448649 0.485966 0.094 Uiso 1 1 calc GR . . . .
H45C H 0.318272 0.436998 0.548218 0.094 Uiso 1 1 calc GR . . . .
C46 C 0.6440(6) 0.4327(3) 0.6146(4) 0.0569(14) Uani 1 1 d . . . . .
H46A H 0.693477 0.444411 0.671685 0.085 Uiso 1 1 calc GR . . . .
H46B H 0.679345 0.460624 0.562848 0.085 Uiso 1 1 calc GR . . . .
H46C H 0.655110 0.382687 0.600870 0.085 Uiso 1 1 calc GR . . . .
C18 C 0.8037(5) 0.5793(3) 0.7710(4) 0.0481(11) Uani 1 1 d . . . . .
H18 H 0.769820 0.545514 0.813397 0.058 Uiso 1 1 calc R . . . .
C17 C 0.9224(6) 0.5644(3) 0.7209(4) 0.0569(13) Uani 1 1 d . . . . .
H17 H 0.966546 0.520729 0.729755 0.068 Uiso 1 1 calc R . . . .
C16 C 0.9770(5) 0.6142(3) 0.6571(4) 0.0529(12) Uani 1 1 d . . . . .
C19 C 1.1015(6) 0.6010(4) 0.6050(5) 0.0693(17) Uani 1 1 d . . . . .
H19 H 1.148744 0.558048 0.613013 0.083 Uiso 1 1 calc R . . . .
C20 C 1.1500(7) 0.6513(5) 0.5441(5) 0.078(2) Uani 1 1 d . . . . .
H20 H 1.231732 0.642063 0.512070 0.093 Uiso 1 1 calc R . . . .
C21 C 1.0823(6) 0.7169(5) 0.5270(5) 0.0722(19) Uani 1 1 d . . . . .
C28 C 1.1274(7) 0.7682(5) 0.4610(6) 0.087(2) Uani 1 1 d . . . . .
H28 H 1.206573 0.759056 0.426158 0.105 Uiso 1 1 calc R . . . .
C27 C 1.0590(7) 0.8306(6) 0.4466(6) 0.098(3) Uani 1 1 d . . . . .
H27 H 1.090147 0.862490 0.400640 0.118 Uiso 1 1 calc R . . . .
C26 C 0.9450(7) 0.8473(5) 0.4987(6) 0.086(2) Uani 1 1 d . . . . .
H26 H 0.901463 0.891238 0.490052 0.103 Uiso 1 1 calc R . . . .
C23 C 0.8936(6) 0.7981(4) 0.5652(5) 0.0640(16) Uani 1 1 d . . . . .
C22 C 0.9605(6) 0.7325(4) 0.5796(4) 0.0593(15) Uani 1 1 d . . . . .
C15 C 0.9082(5) 0.6807(3) 0.6447(4) 0.0494(12) Uani 1 1 d . . . . .
C14 C 0.7857(5) 0.6958(3) 0.6964(4) 0.0452(11) Uani 1 1 d . . . . .
C13 C 0.7338(5) 0.6440(2) 0.7592(3) 0.0420(10) Uani 1 1 d . . . . .
C24 C 0.7752(6) 0.8137(3) 0.6214(5) 0.0590(14) Uani 1 1 d . . . . .
H24 H 0.732338 0.858028 0.615605 0.071 Uiso 1 1 calc R . . . .
C25 C 0.7245(6) 0.7644(3) 0.6832(4) 0.0494(12) Uani 1 1 d . . . . .
H25 H 0.646677 0.775988 0.718293 0.059 Uiso 1 1 calc R . . . .
Cl2 Cl 0.8332(15) 0.6333(6) 0.3775(10) 0.121(4) Uani 0.55(3) 1 d . U P A 2
Cl3 Cl 0.644(3) 0.7058(10) 0.4173(15) 0.183(8) Uani 0.45(3) 1 d . U P A 1
Cl5 Cl 0.8509(10) 0.5985(14) 0.4279(18) 0.142(8) Uani 0.45(3) 1 d . U P A 1
C1 C 0.6717(10) 0.6202(5) 0.4191(6) 0.088(2) Uani 1 1 d . U . . .
H1B H 0.672705 0.597032 0.481568 0.106 Uiso 0.55(3) 1 calc R . P A 2
H1A H 0.64(2) 0.597(11) 0.483(15) 0.106 Uiso 0.45(3) 1 d R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl4 C1 1.776(9) . ?
Cl1 C1 1.796(13) . ?
O1 C2 1.235(7) . ?
O2 C4 1.239(6) . ?
O3 C6 1.232(6) . ?
O5 C11 1.240(6) . ?
O4 C8 1.239(6) . ?
N4 H4 0.8591 . ?
N4 C9 1.454(6) . ?
N4 C8 1.335(6) . ?
N3 H3 0.8597 . ?
N3 C7 1.470(6) . ?
N3 C6 1.333(7) . ?
N2 H2 0.8596 . ?
N2 C5 1.463(7) . ?
N2 C4 1.352(7) . ?
N1 H1 0.8601 . ?
N1 C3 1.468(8) . ?
N1 C2 1.345(9) . ?
N6 N7 1.225(8) . ?
N6 C51 1.493(9) . ?
N7 N8 1.130(9) . ?
N5 H5 0.8603 . ?
N5 C10 1.460(6) . ?
N5 C11 1.341(6) . ?
C39 C42 1.391(9) . ?
C39 C38 1.419(10) . ?
C39 C40 1.424(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.405(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(13) . ?
C44 H44 0.9300 . ?
C44 C37 1.377(10) . ?
C37 C36 1.426(10) . ?
C37 C38 1.428(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.349(10) . ?
C35 H35 0.9300 . ?
C35 C32 1.430(8) . ?
C32 C33 1.401(8) . ?
C32 C31 1.415(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(8) . ?
C34 H34 0.9300 . ?
C34 C29 1.388(7) . ?
C29 C30 1.403(7) . ?
C29 C9 1.523(7) . ?
C30 C31 1.424(7) . ?
C30 C41 1.435(8) . ?
C31 C38 1.436(7) . ?
C41 H41 0.9300 . ?
C41 C40 1.354(8) . ?
C40 H40 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.546(7) . ?
C8 C7 1.536(7) . ?
C7 C45 1.510(8) . ?
C7 C46 1.519(7) . ?
C6 C5 1.539(7) . ?
C5 C47 1.525(8) . ?
C5 C48 1.527(8) . ?
C4 C3 1.539(8) . ?
C3 C49 1.530(10) . ?
C3 C50 1.523(9) . ?
C2 C51 1.508(9) . ?
C51 C52 1.516(9) . ?
C51 C53 1.523(11) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C13 1.530(7) . ?
C11 C12 1.499(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.382(8) . ?
C18 C13 1.394(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.397(8) . ?
C16 C19 1.439(8) . ?
C16 C15 1.421(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.357(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.410(11) . ?
C21 C28 1.404(10) . ?
C21 C22 1.429(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.356(13) . ?
C27 H27 0.9300 . ?
C27 C26 1.367(11) . ?
C26 H26 0.9300 . ?
C26 C23 1.405(9) . ?
C23 C22 1.401(9) . ?
C23 C24 1.427(9) . ?
C22 C15 1.426(8) . ?
C15 C14 1.425(7) . ?
C14 C13 1.406(7) . ?
C14 C25 1.423(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(7) . ?
C25 H25 0.9300 . ?
Cl2 C1 1.695(12) . ?
Cl3 C1 1.62(2) . ?
Cl5 C1 1.792(12) . ?
C1 H1B 0.9800 . ?
C1 H1A 1.0(2) . ?

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
C9 N4 H4 119.2 . . ?
C8 N4 H4 119.3 . . ?
C8 N4 C9 121.5(4) . . ?
C7 N3 H3 118.6 . . ?
C6 N3 H3 118.5 . . ?
C6 N3 C7 122.9(4) . . ?
C5 N2 H2 117.2 . . ?
C4 N2 H2 117.2 . . ?
C4 N2 C5 125.6(4) . . ?
C3 N1 H1 119.4 . . ?
C2 N1 H1 119.4 . . ?
C2 N1 C3 121.3(5) . . ?
N7 N6 C51 115.6(6) . . ?
N8 N7 N6 173.7(8) . . ?
C10 N5 H5 118.6 . . ?
C11 N5 H5 118.6 . . ?
C11 N5 C10 122.8(4) . . ?
C42 C39 C38 118.6(7) . . ?
C42 C39 C40 123.1(7) . . ?
C38 C39 C40 118.3(5) . . ?
C39 C42 H42 120.2 . . ?
C39 C42 C43 119.7(8) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.3(6) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C37 119.3(7) . . ?
C37 C44 H44 120.4 . . ?
C44 C37 C36 121.1(6) . . ?
C44 C37 C38 120.2(7) . . ?
C36 C37 C38 118.7(6) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 C37 121.9(6) . . ?
C35 C36 H36 119.0 . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C32 120.4(6) . . ?
C32 C35 H35 119.8 . . ?
C33 C32 C35 121.5(6) . . ?
C33 C32 C31 118.2(5) . . ?
C31 C32 C35 120.3(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C29 122.2(5) . . ?
C29 C34 H34 118.9 . . ?
C34 C29 C30 119.4(5) . . ?
C34 C29 C9 119.3(4) . . ?
C30 C29 C9 121.3(4) . . ?
C29 C30 C31 118.5(5) . . ?
C29 C30 C41 123.7(5) . . ?
C31 C30 C41 117.8(5) . . ?
C32 C31 C30 121.3(5) . . ?
C32 C31 C38 118.7(5) . . ?
C30 C31 C38 120.0(5) . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 C31 120.2(5) . . ?
C37 C38 C31 119.9(6) . . ?
C30 C41 H41 119.1 . . ?
C40 C41 C30 121.9(5) . . ?
C40 C41 H41 119.1 . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(6) . . ?
C41 C40 H40 119.1 . . ?
N4 C9 C29 113.2(4) . . ?
N4 C9 H9 106.7 . . ?
N4 C9 C10 110.8(4) . . ?
C29 C9 H9 106.7 . . ?
C29 C9 C10 112.5(4) . . ?
C10 C9 H9 106.7 . . ?
O4 C8 N4 122.8(4) . . ?
O4 C8 C7 119.4(4) . . ?
N4 C8 C7 117.8(4) . . ?
N3 C7 C8 111.2(4) . . ?
N3 C7 C45 111.7(4) . . ?
N3 C7 C46 107.4(4) . . ?
C45 C7 C8 110.5(4) . . ?
C45 C7 C46 109.1(5) . . ?
C46 C7 C8 106.9(4) . . ?
O3 C6 N3 122.5(5) . . ?
O3 C6 C5 119.2(5) . . ?
N3 C6 C5 118.1(4) . . ?
N2 C5 C6 112.1(4) . . ?
N2 C5 C47 110.8(5) . . ?
N2 C5 C48 106.6(4) . . ?
C47 C5 C6 109.9(4) . . ?
C47 C5 C48 111.1(5) . . ?
C48 C5 C6 106.1(5) . . ?
O2 C4 N2 122.5(5) . . ?
O2 C4 C3 121.6(5) . . ?
N2 C4 C3 115.8(4) . . ?
N1 C3 C4 109.7(5) . . ?
N1 C3 C49 108.1(5) . . ?
N1 C3 C50 109.5(5) . . ?
C49 C3 C4 107.1(5) . . ?
C50 C3 C4 111.7(5) . . ?
C50 C3 C49 110.7(6) . . ?
O1 C2 N1 122.7(6) . . ?
O1 C2 C51 118.6(6) . . ?
N1 C2 C51 118.7(5) . . ?
N6 C51 C2 106.6(5) . . ?
N6 C51 C52 111.2(6) . . ?
N6 C51 C53 109.4(6) . . ?
C2 C51 C52 110.0(6) . . ?
C2 C51 C53 107.3(6) . . ?
C52 C51 C53 112.0(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C3 C49 H49A 109.5 . . ?
C3 C49 H49B 109.5 . . ?
C3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C3 C50 H50A 109.5 . . ?
C3 C50 H50B 109.5 . . ?
C3 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C5 C47 H47A 109.5 . . ?
C5 C47 H47B 109.5 . . ?
C5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C5 C48 H48A 109.5 . . ?
C5 C48 H48B 109.5 . . ?
C5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C10 C9 112.2(4) . . ?
N5 C10 H10 107.4 . . ?
N5 C10 C13 112.2(4) . . ?
C9 C10 H10 107.4 . . ?
C13 C10 C9 110.0(4) . . ?
C13 C10 H10 107.4 . . ?
O5 C11 N5 122.4(5) . . ?
O5 C11 C12 121.5(5) . . ?
N5 C11 C12 116.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C45 H45A 109.5 . . ?
C7 C45 H45B 109.5 . . ?
C7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C7 C46 H46A 109.5 . . ?
C7 C46 H46B 109.5 . . ?
C7 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C13 121.4(5) . . ?
C13 C18 H18 119.3 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 120.9(5) . . ?
C16 C17 H17 119.5 . . ?
C17 C16 C19 122.4(6) . . ?
C17 C16 C15 118.7(5) . . ?
C15 C16 C19 118.9(5) . . ?
C16 C19 H19 120.0 . . ?
C20 C19 C16 119.9(7) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 118.5 . . ?
C19 C20 C21 123.1(6) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 118.4(6) . . ?
C28 C21 C20 123.9(6) . . ?
C28 C21 C22 117.7(7) . . ?
C21 C28 H28 119.0 . . ?
C27 C28 C21 122.1(7) . . ?
C27 C28 H28 119.0 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.9(7) . . ?
C26 C27 H27 119.6 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C23 120.0(8) . . ?
C23 C26 H26 120.0 . . ?
C26 C23 C24 121.7(6) . . ?
C22 C23 C26 120.1(6) . . ?
C22 C23 C24 118.2(5) . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 C15 121.3(5) . . ?
C15 C22 C21 119.5(6) . . ?
C16 C15 C22 120.2(5) . . ?
C16 C15 C14 120.3(5) . . ?
C14 C15 C22 119.6(5) . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 C25 123.4(5) . . ?
C25 C14 C15 117.4(5) . . ?
C18 C13 C10 120.3(4) . . ?
C18 C13 C14 119.7(5) . . ?
C14 C13 C10 119.9(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C14 C25 H25 118.7 . . ?
C24 C25 C14 122.6(5) . . ?
C24 C25 H25 118.7 . . ?
Cl4 C1 Cl1 109.9(6) . . ?
Cl4 C1 Cl5 112.0(5) . . ?
Cl4 C1 H1B 111.5 . . ?
Cl4 C1 H1A 103(10) . . ?
Cl1 C1 H1B 111.5 . . ?
Cl2 C1 Cl4 106.3(6) . . ?
Cl2 C1 Cl1 105.8(7) . . ?
Cl2 C1 H1B 111.5 . . ?
Cl3 C1 Cl4 117.9(9) . . ?
Cl3 C1 Cl5 112.5(9) . . ?
Cl3 C1 H1A 112(10) . . ?
Cl5 C1 H1A 97(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 O2 0.86 2.13 2.982(5) 169.7 . yes
N3 H3 O1 0.86 2.22 3.050(6) 162.3 . yes
N5 H5 O2 0.86 2.15 2.989(5) 164.8 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C51 N6 -168.9(6) . . . . ?
O1 C2 C51 C52 70.4(8) . . . . ?
O1 C2 C51 C53 -51.8(8) . . . . ?
O2 C4 C3 N1 -145.5(5) . . . . ?
O2 C4 C3 C49 97.4(6) . . . . ?
O2 C4 C3 C50 -23.9(8) . . . . ?
O3 C6 C5 N2 -157.9(5) . . . . ?
O3 C6 C5 C47 -34.1(7) . . . . ?
O3 C6 C5 C48 86.1(6) . . . . ?
O4 C8 C7 N3 -160.1(4) . . . . ?
O4 C8 C7 C45 -35.5(7) . . . . ?
O4 C8 C7 C46 83.0(6) . . . . ?
N4 C9 C10 N5 -62.3(5) . . . . ?
N4 C9 C10 C13 63.4(5) . . . . ?
N4 C8 C7 N3 23.4(6) . . . . ?
N4 C8 C7 C45 148.0(5) . . . . ?
N4 C8 C7 C46 -93.5(5) . . . . ?
N3 C6 C5 N2 26.0(7) . . . . ?
N3 C6 C5 C47 149.7(5) . . . . ?
N3 C6 C5 C48 -90.0(6) . . . . ?
N2 C4 C3 N1 36.4(7) . . . . ?
N2 C4 C3 C49 -80.7(6) . . . . ?
N2 C4 C3 C50 158.0(6) . . . . ?
N1 C2 C51 N6 12.3(8) . . . . ?
N1 C2 C51 C52 -108.5(7) . . . . ?
N1 C2 C51 C53 129.4(6) . . . . ?
N7 N6 C51 C2 175.3(6) . . . . ?
N7 N6 C51 C52 -64.7(9) . . . . ?
N7 N6 C51 C53 59.6(8) . . . . ?
N5 C10 C13 C18 34.1(6) . . . . ?
N5 C10 C13 C14 -148.9(4) . . . . ?
C39 C42 C43 C44 0.8(14) . . . . ?
C42 C39 C38 C37 2.9(10) . . . . ?
C42 C39 C38 C31 -177.6(6) . . . . ?
C42 C39 C40 C41 176.5(7) . . . . ?
C42 C43 C44 C37 -0.6(13) . . . . ?
C43 C44 C37 C36 -178.8(7) . . . . ?
C43 C44 C37 C38 1.6(11) . . . . ?
C44 C37 C36 C35 -178.9(7) . . . . ?
C44 C37 C38 C39 -2.8(9) . . . . ?
C44 C37 C38 C31 177.7(6) . . . . ?
C37 C36 C35 C32 1.3(9) . . . . ?
C36 C37 C38 C39 177.6(6) . . . . ?
C36 C37 C38 C31 -1.9(9) . . . . ?
C36 C35 C32 C33 180.0(6) . . . . ?
C36 C35 C32 C31 -2.0(9) . . . . ?
C35 C32 C33 C34 -178.4(5) . . . . ?
C35 C32 C31 C30 -178.2(5) . . . . ?
C35 C32 C31 C38 0.6(8) . . . . ?
C32 C33 C34 C29 -2.8(9) . . . . ?
C32 C31 C38 C39 -178.3(5) . . . . ?
C32 C31 C38 C37 1.3(8) . . . . ?
C33 C32 C31 C30 -0.1(8) . . . . ?
C33 C32 C31 C38 178.8(5) . . . . ?
C33 C34 C29 C30 -1.4(8) . . . . ?
C33 C34 C29 C9 177.8(5) . . . . ?
C34 C29 C30 C31 4.7(7) . . . . ?
C34 C29 C30 C41 -175.6(5) . . . . ?
C34 C29 C9 N4 36.2(6) . . . . ?
C34 C29 C9 C10 -90.2(5) . . . . ?
C29 C30 C31 C32 -4.0(8) . . . . ?
C29 C30 C31 C38 177.2(5) . . . . ?
C29 C30 C41 C40 -178.1(6) . . . . ?
C29 C9 C10 N5 65.4(5) . . . . ?
C29 C9 C10 C13 -168.9(4) . . . . ?
C30 C29 C9 N4 -144.5(5) . . . . ?
C30 C29 C9 C10 89.0(6) . . . . ?
C30 C31 C38 C39 0.6(8) . . . . ?
C30 C31 C38 C37 -179.9(5) . . . . ?
C30 C41 C40 C39 1.4(10) . . . . ?
C31 C32 C33 C34 3.5(8) . . . . ?
C31 C30 C41 C40 1.6(8) . . . . ?
C38 C39 C42 C43 -1.9(12) . . . . ?
C38 C39 C40 C41 -3.3(10) . . . . ?
C38 C37 C36 C35 0.6(9) . . . . ?
C41 C30 C31 C32 176.3(5) . . . . ?
C41 C30 C31 C38 -2.5(8) . . . . ?
C40 C39 C42 C43 178.2(7) . . . . ?
C40 C39 C38 C37 -177.2(6) . . . . ?
C40 C39 C38 C31 2.3(9) . . . . ?
C9 N4 C8 O4 1.1(7) . . . . ?
C9 N4 C8 C7 177.4(4) . . . . ?
C9 C29 C30 C31 -174.6(5) . . . . ?
C9 C29 C30 C41 5.1(8) . . . . ?
C9 C10 C13 C18 -91.6(5) . . . . ?
C9 C10 C13 C14 85.5(5) . . . . ?
C8 N4 C9 C29 107.3(5) . . . . ?
C8 N4 C9 C10 -125.3(5) . . . . ?
C7 N3 C6 O3 3.5(8) . . . . ?
C7 N3 C6 C5 179.5(4) . . . . ?
C6 N3 C7 C8 59.6(6) . . . . ?
C6 N3 C7 C45 -64.3(6) . . . . ?
C6 N3 C7 C46 176.2(4) . . . . ?
C5 N2 C4 O2 -1.6(9) . . . . ?
C5 N2 C4 C3 176.5(5) . . . . ?
C4 N2 C5 C6 52.9(7) . . . . ?
C4 N2 C5 C47 -70.3(6) . . . . ?
C4 N2 C5 C48 168.6(5) . . . . ?
C3 N1 C2 O1 -0.7(9) . . . . ?
C3 N1 C2 C51 178.1(5) . . . . ?
C2 N1 C3 C4 54.2(7) . . . . ?
C2 N1 C3 C49 170.7(5) . . . . ?
C2 N1 C3 C50 -68.7(7) . . . . ?
C10 N5 C11 O5 5.1(8) . . . . ?
C10 N5 C11 C12 -172.1(5) . . . . ?
C11 N5 C10 C9 -132.6(5) . . . . ?
C11 N5 C10 C13 103.0(5) . . . . ?
C18 C17 C16 C19 178.9(6) . . . . ?
C18 C17 C16 C15 0.1(8) . . . . ?
C17 C18 C13 C10 176.0(5) . . . . ?
C17 C18 C13 C14 -1.1(8) . . . . ?
C17 C16 C19 C20 -179.9(6) . . . . ?
C17 C16 C15 C22 -179.6(5) . . . . ?
C17 C16 C15 C14 -0.2(8) . . . . ?
C16 C19 C20 C21 -1.3(11) . . . . ?
C16 C15 C14 C13 -0.4(8) . . . . ?
C16 C15 C14 C25 177.8(5) . . . . ?
C19 C16 C15 C22 1.6(8) . . . . ?
C19 C16 C15 C14 -179.0(5) . . . . ?
C19 C20 C21 C28 -176.9(8) . . . . ?
C19 C20 C21 C22 3.0(11) . . . . ?
C20 C21 C28 C27 179.8(8) . . . . ?
C20 C21 C22 C23 178.5(6) . . . . ?
C20 C21 C22 C15 -2.4(10) . . . . ?
C21 C28 C27 C26 2.3(14) . . . . ?
C21 C22 C15 C16 0.1(9) . . . . ?
C21 C22 C15 C14 -179.3(6) . . . . ?
C28 C21 C22 C23 -1.5(10) . . . . ?
C28 C21 C22 C15 177.6(6) . . . . ?
C28 C27 C26 C23 -2.9(14) . . . . ?
C27 C26 C23 C22 1.2(12) . . . . ?
C27 C26 C23 C24 179.7(7) . . . . ?
C26 C23 C22 C21 1.0(10) . . . . ?
C26 C23 C22 C15 -178.1(6) . . . . ?
C26 C23 C24 C25 177.9(7) . . . . ?
C23 C22 C15 C16 179.2(6) . . . . ?
C23 C22 C15 C14 -0.2(9) . . . . ?
C23 C24 C25 C14 0.7(9) . . . . ?
C22 C21 C28 C27 -0.1(12) . . . . ?
C22 C23 C24 C25 -3.7(9) . . . . ?
C22 C15 C14 C13 179.0(5) . . . . ?
C22 C15 C14 C25 -2.8(8) . . . . ?
C15 C16 C19 C20 -1.1(9) . . . . ?
C15 C14 C13 C10 -176.1(5) . . . . ?
C15 C14 C13 C18 1.0(7) . . . . ?
C15 C14 C25 C24 2.6(8) . . . . ?
C13 C18 C17 C16 0.5(9) . . . . ?
C13 C14 C25 C24 -179.3(5) . . . . ?
C24 C23 C22 C21 -177.5(6) . . . . ?
C24 C23 C22 C15 3.4(9) . . . . ?
C25 C14 C13 C10 5.8(8) . . . . ?
C25 C14 C13 C18 -177.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.140
_oxdiff_exptl_absorpt_empirical_full_min 0.568
####################################################################### 
# 
# 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_s4270
_database_code_depnum_ccdc_archive 'CCDC 1843680'
_audit_update_record             
;
2018-05-16 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H82 N8 O9, 2.75(H2 O)'
_chemical_formula_sum            'C72 H87.50 N8 O11.75'
_chemical_formula_weight         1252.99
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H6 O6 N6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.5782(6)
_cell_length_b                   18.4753(5)
_cell_length_c                   24.4315(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.976(3)
_cell_angle_gamma                90
_cell_volume                     7027.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      68.2500
_cell_measurement_theta_min      2.9820
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2678
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47191
_diffrn_reflns_point_group_measured_fraction_full 0.784
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.485
_diffrn_reflns_theta_min         1.809
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.70 265.70   1.00   11.00    --  113.00  73.87  24.21  179
  2  φ    -25.79 332.43   1.00   11.00 159.16 110.00  73.87    --   358
  3  φ    -23.83 172.29   1.00   11.00  96.79  95.00  73.87    --   196
  4  ω      0.70 147.66   1.00    5.50    --   20.00  73.87  -5.79  147
  5  φ    104.44 275.65   1.00   11.00 163.53  95.00  73.87    --   171
  6  φ     72.34 258.57   1.00   11.00 139.21 113.00  73.87    --   186
  7  φ    177.25 300.40   1.00    5.50  -6.38 -75.00  73.87    --   123
  8  ω     99.74 247.74   1.00   11.00    --  111.00  73.87 184.21  148
  9  φ     36.62 178.71   1.00   11.00 234.21 110.00  73.87    --   142
 10  φ    187.02 268.07   1.00    5.50 121.93  25.00  73.87    --    81
 11  ω    124.93 214.93   1.00   11.00    --  105.00  73.87 129.21   90
 12  ω     87.44 218.44   1.00   11.00    --  113.00  73.87 229.21  131
 13  ω     61.15 134.15   1.00   11.00    --   90.00  73.87 109.21   73
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0371541000
_diffrn_orient_matrix_UB_12      -0.0313456000
_diffrn_orient_matrix_UB_13      -0.0526035000
_diffrn_orient_matrix_UB_21      0.0835487000
_diffrn_orient_matrix_UB_22      -0.0198108000
_diffrn_orient_matrix_UB_23      0.0320695000
_diffrn_orient_matrix_UB_31      -0.0378700000
_diffrn_orient_matrix_UB_32      -0.0746648000
_diffrn_orient_matrix_UB_33      0.0136006000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.542
_reflns_Friedel_fraction_full    0.574
_reflns_Friedel_fraction_max     0.567
_reflns_number_gt                12076
_reflns_number_total             20163
_reflns_odcompleteness_completeness 97.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.37
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2256
_refine_ls_number_reflns         20163
_refine_ls_number_restraints     5703
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      0.868
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1572
_refine_special_details          
'A large number of restraints were employed in the refinement of the model. This is mainly due to the disorder seen in the structure. Similar thermal parameter and rigid bond restraints were applied globally, with isotropic restraints applied to atomic sites that were poorly behaved in the refinement. Solvent molecules were modelled where possible. A solvent mask was employed for the remainder of the unacounted for electron density, resulting in large void containing a small number of electrons (441A3 with 5.1e-).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C109-C1_4 \\sim C1_6-C109
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C14_7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13_5) \\sim Ueq, Uanis(C13_2) \\sim Ueq, Uanis(C12_2) \\sim Ueq,
Uanis(C12_5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C115) \\sim Ueq, Uanis(C109) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9_6) \\sim Ueq, Uanis(C9_4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12_7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2,
C13_2, C14_2, C15_2, C16_2}
{C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3, C11_3, C12_3,
C13_3, C14_3, C15_3, C16_3}
{C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4, C12_4,
C13_4, C14_4, C15_4, C16_4}
{C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5, C10_5, C11_5, C12_5,
C13_5, C14_5, C15_5, C16_5}
{C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6, C10_6, C11_6, C12_6,
C13_6, C14_6, C15_6, C16_6}
{C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7, C8_7, C9_7, C10_7, C11_7, C12_7,
C13_7, C14_7, C15_7, C16_7}
as
{C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1,
C13_1, C14_1, C15_1, C16_1} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Sof(H10A)=Sof(N116)=Sof(H116)=Sof(H52A)=Sof(H63C)=Sof(H63D)=Sof(O118)=
 Sof(C119)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C117)=Sof(C62A)=Sof(C61A)=
 Sof(H61A)=Sof(C60A)=Sof(H60A)=Sof(C59A)=Sof(H59A)=Sof(C58A)=Sof(H58A)=
 Sof(C57A)=Sof(H57A)=Sof(O2C)=Sof(H2CA)=Sof(H2CB)=Sof(O1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(C115)=Sof(H115)=Sof(C114)=Sof(H114)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(C15)=Sof(C16)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(C15)=Sof(C16)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=
 Sof(C16)=1-FVAR(1)
 Sof(H107)=Sof(H52)=Sof(C108)=Sof(H108)=Sof(H63A)=Sof(H63B)=Sof(C109)=
 Sof(H109)=Sof(O5B)=Sof(H5BA)=Sof(H5BB)=Sof(O6B)=Sof(H6BA)=Sof(H6BB)=Sof(C62)=
 Sof(C59)=Sof(H59)=Sof(C58)=Sof(H58)=Sof(C60)=Sof(H60)=Sof(C57)=Sof(H57)=
 Sof(C111)=Sof(C113)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(O112)=Sof(C61)=Sof(H61)=
 Sof(N110)=Sof(H110)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=
 Sof(C16)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(C16)=
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(C16)=FVAR(1)
 Fixed Sof: O3B(0.5) H3BA(0.5) H3BB(0.5) O4B(0.5) H4BA(0.5) H4BB(0.5) O7B(0.5)
 H7BA(0.5) H7BB(0.5)
7.a Riding coordinates:
 O1B(H1BA,H1BB), O2B(H2BA,H2BB), O5B(H5BA,H5BB), O6B(H6BA,H6BB), O3B(H3BA,
 H3BB), O4B(H4BA,H4BB), O2C(H2CA,H2CB), O1C(H1CA,H1CB), O7B(H7BA,H7BB)
7.b Ternary CH refined with riding coordinates:
 C52(H52), C52(H52A), C70(H70), C78(H78), C108(H108), C51(H51), C21(H21),
 C109(H109), C13(H13), C115(H115), C114(H114)
7.c Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C63(H63C,H63D), C7(H7A,H7B)
7.d Aromatic/amide H refined with riding coordinates:
 N26(H26), N95(H95), N38(H38), N67(H67), N44(H44), N83(H83), N50(H50),
 N18(H18), N75(H75), N53(H53), N11(H11), N32(H32), N89(H89), N107(H107),
 N107(H10A), N116(H116), C4(H4), C5(H5), C3(H3), C1(H1), C2(H2), C59(H59),
 C58(H58), C60(H60), C57(H57), C61(H61), C61A(H61A), C60A(H60A), C59A(H59A),
 C58A(H58A), C57A(H57A), N110(H110), N101(H101), C2(H2), C3(H3), C5(H5), C6(H6),
  C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C2(H2), C3(H3), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C2(H2), C3(H3), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C2(H2), C3(H3), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C2(H2), C3(H3), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C2(H2), C3(H3), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C2(H2), C3(H3), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13)
7.e Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C80(H80A,H80B,H80C), C85(H85A,H85B,H85C), C20(H20A,H20B,
 H20C), C29(H29A,H29B,H29C), C77(H77A,H77B,H77C), C28(H28A,H28B,H28C), C92(H92A,
 H92B,H92C), C34(H34A,H34B,H34C), C56(H56A,H56B,H56C), C86(H86A,H86B,H86C),
 C72(H72A,H72B,H72C), C79(H79A,H79B,H79C), C23(H23A,H23B,H23C), C35(H35A,H35B,
 H35C), C71(H71A,H71B,H71C), C41(H41A,H41B,H41C), C22(H22A,H22B,H22C), C40(H40A,
 H40B,H40C), C91(H91A,H91B,H91C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C113(H11A,H11B,
 H11C), C119(H11D,H11E,H11F), C103(H10B,H10C,H10D), C104(H10E,H10F,H10G),
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O94 O 0.5292(3) 0.5236(2) 0.72720(16) 0.0318(9) Uani 1 1 d . U . . .
O82 O 0.5503(3) 0.2780(2) 0.62582(16) 0.0325(9) Uani 1 1 d . U . . .
O37 O -0.0255(3) 1.0131(2) 0.77452(15) 0.0305(9) Uani 1 1 d . U . . .
O64 O 0.6509(3) 0.4512(2) 0.39482(15) 0.0341(9) Uani 1 1 d . U . . .
O25 O -0.0506(3) 0.7670(2) 0.87258(16) 0.0334(9) Uani 1 1 d . U . . .
O8 O -0.1510(3) 0.9426(2) 1.10274(17) 0.0396(10) Uani 1 1 d . U . . .
O66 O 0.6198(3) 0.4537(2) 0.48515(16) 0.0338(9) Uani 1 1 d . U . . .
O88 O 0.4197(3) 0.4240(2) 0.63986(15) 0.0328(9) Uani 1 1 d . U . . .
O74 O 0.7116(3) 0.3751(2) 0.59241(15) 0.0326(9) Uani 1 1 d . U . . .
O31 O 0.0833(3) 0.9099(2) 0.86068(16) 0.0334(9) Uani 1 1 d . U . . .
O00E O -0.2138(3) 0.8614(2) 0.90600(16) 0.0404(11) Uani 1 1 d . U . . .
O49 O 0.1908(3) 0.8795(2) 0.64932(16) 0.0389(11) Uani 1 1 d . U . . .
O10 O -0.1208(3) 0.9443(2) 1.01278(18) 0.0456(12) Uani 1 1 d . U . . .
N26 N -0.0191(3) 0.8054(2) 0.95927(19) 0.0318(11) Uani 1 1 d . U . . .
H26 H -0.034550 0.805875 0.993581 0.038 Uiso 1 1 calc R . . . .
N95 N 0.6055(3) 0.4293(3) 0.69459(19) 0.0313(11) Uani 1 1 d . U . . .
H95 H 0.621021 0.406114 0.665096 0.038 Uiso 1 1 calc R . . . .
N38 N -0.1021(3) 0.9183(2) 0.80494(19) 0.0307(11) Uani 1 1 d . U . . .
H38 H -0.120109 0.894975 0.833778 0.037 Uiso 1 1 calc R . . . .
N67 N 0.7481(3) 0.4117(2) 0.45580(19) 0.0321(11) Uani 1 1 d . U . . .
H67 H 0.775810 0.398672 0.426604 0.039 Uiso 1 1 calc R . . . .
N44 N 0.0285(3) 0.8543(2) 0.74833(18) 0.0275(10) Uani 1 1 d . U . . .
H44 H 0.027377 0.856136 0.784286 0.033 Uiso 1 1 calc R . . . .
N83 N 0.5210(3) 0.3207(3) 0.54045(19) 0.0321(11) Uani 1 1 d . U . . .
H83 H 0.536768 0.321646 0.506215 0.039 Uiso 1 1 calc R . . . .
N50 N 0.1209(3) 0.9619(2) 0.69985(18) 0.0285(10) Uani 1 1 d . U . . .
H50 H 0.084279 0.969353 0.725907 0.034 Uiso 1 1 calc R . . . .
N18 N -0.1961(3) 0.7817(3) 0.9760(2) 0.0330(11) Uani 1 1 d . U . . .
H18 H -0.205457 0.772549 1.010577 0.040 Uiso 1 1 calc R . . . .
O55 O 0.1633(3) 1.2175(2) 0.7634(2) 0.0518(13) Uani 1 1 d . U . . .
N75 N 0.6965(3) 0.2947(2) 0.52287(19) 0.0320(11) Uani 1 1 d . U . . .
H75 H 0.705947 0.285176 0.488308 0.038 Uiso 1 1 calc R . . . .
N53 N 0.1005(4) 1.1135(2) 0.7376(2) 0.0341(11) Uani 1 1 d . U . . .
H53 H 0.054159 1.086249 0.736913 0.041 Uiso 1 1 calc R . . . .
N11 N -0.2470(4) 0.8988(3) 1.0433(2) 0.0401(12) Uani 1 1 d . U . . .
H11 H -0.273526 0.885320 1.072827 0.048 Uiso 1 1 calc R . . . .
O1B O 0.0406(4) 0.2934(3) 0.91975(19) 0.0553(14) Uani 1 1 d . U . . .
H1BA H 0.094347 0.285714 0.921704 0.083 Uiso 1 1 d R . . . .
H1BB H 0.028557 0.320994 0.892724 0.083 Uiso 1 1 d R . . . .
N32 N -0.0311(4) 0.9436(3) 0.90822(19) 0.0358(12) Uani 1 1 d . U . . .
H32 H -0.065446 0.933734 0.935079 0.043 Uiso 1 1 calc R . . . .
O2B O 0.1981(4) 0.2630(2) 0.8740(2) 0.0541(13) Uani 1 1 d . U . . .
H2BA H 0.192020 0.255622 0.839702 0.081 Uiso 1 1 d R . . . .
H2BB H 0.242480 0.289522 0.877402 0.081 Uiso 1 1 d R . . . .
N89 N 0.5338(3) 0.4588(3) 0.59175(19) 0.0337(11) Uani 1 1 d . U . . .
H89 H 0.567149 0.450450 0.564114 0.040 Uiso 1 1 calc R . . . .
N107 N 0.3853(4) 0.4669(2) 0.8048(2) 0.0346(12) Uani 1 1 d . U . . .
H107 H 0.427372 0.475946 0.782669 0.042 Uiso 0.569(2) 1 calc R . P A 1
H10A H 0.416472 0.477253 0.776495 0.042 Uiso 0.431(2) 1 calc R . P A 2
C65 C 0.6707(4) 0.4402(3) 0.4493(2) 0.0304(12) Uani 1 1 d . U . . .
N116 N 0.4166(18) 0.6253(16) 0.7838(12) 0.032(5) Uani 0.431(2) 1 d . U P A 2
H116 H 0.448380 0.602439 0.760192 0.039 Uiso 0.431(2) 1 calc R . P A 2
C81 C 0.5689(4) 0.2833(3) 0.5775(2) 0.0296(12) Uani 1 1 d . U . . .
C24 C -0.0674(4) 0.7693(3) 0.9221(2) 0.0309(12) Uani 1 1 d . U . . .
C30 C 0.0387(4) 0.9011(3) 0.9003(2) 0.0293(12) Uani 1 1 d . U . . .
C36 C -0.0563(4) 0.9785(3) 0.8125(2) 0.0274(12) Uani 1 1 d . U . . .
C9 C -0.1700(5) 0.9295(3) 1.0493(2) 0.0396(14) Uani 1 1 d . U . . .
C93 C 0.5598(4) 0.4900(3) 0.6885(2) 0.0291(12) Uani 1 1 d . U . . .
C73 C 0.7274(4) 0.3568(3) 0.5452(2) 0.0307(12) Uani 1 1 d . U . . .
C52 C 0.1801(4) 1.0855(3) 0.7145(2) 0.0287(12) Uani 1 1 d . U . . .
H52 H 0.204299 1.126076 0.692776 0.034 Uiso 0.569(2) 1 calc R . P A 1
H52A H 0.206655 1.125944 0.693806 0.034 Uiso 0.431(2) 1 calc R . P A 2
C105 C 0.3645(4) 0.3982(3) 0.8154(2) 0.0292(12) Uani 1 1 d . U . . .
C48 C 0.1409(4) 0.8937(3) 0.6865(2) 0.0303(13) Uani 1 1 d . U . . .
C17 C -0.2273(4) 0.8434(3) 0.9536(2) 0.0360(14) Uani 1 1 d . U . . .
C84 C 0.4430(4) 0.3603(3) 0.5552(2) 0.0331(13) Uani 1 1 d . U . . .
C87 C 0.4657(4) 0.4162(3) 0.5999(2) 0.0322(13) Uani 1 1 d . U . . .
C70 C 0.8725(4) 0.3549(3) 0.5030(2) 0.0351(13) Uani 1 1 d . U . . .
H70 H 0.855599 0.309909 0.482578 0.042 Uiso 1 1 calc R . . . .
C39 C -0.1238(4) 0.8889(3) 0.7496(2) 0.0362(13) Uani 1 1 d . U . . .
C19 C -0.1464(4) 0.7288(3) 0.9442(2) 0.0316(13) Uani 1 1 d . U . . .
C68 C 0.7898(4) 0.4010(3) 0.5103(2) 0.0322(12) Uani 1 1 d . U . . .
C96 C 0.6307(4) 0.3998(3) 0.7484(2) 0.0359(13) Uani 1 1 d . U . . .
C78 C 0.6132(4) 0.1822(3) 0.5152(2) 0.0314(13) Uani 1 1 d . U . . .
H78 H 0.584194 0.206462 0.483027 0.038 Uiso 1 1 calc R . . . .
C69 C 0.8073(4) 0.4737(3) 0.5370(2) 0.0338(13) Uani 1 1 d . U . . .
H69A H 0.850233 0.500002 0.516346 0.051 Uiso 1 1 calc GR . . . .
H69B H 0.829062 0.466348 0.574710 0.051 Uiso 1 1 calc GR . . . .
H69C H 0.754030 0.501897 0.537259 0.051 Uiso 1 1 calc GR . . . .
C6 C -0.0417(5) 0.9388(3) 1.1743(3) 0.0425(14) Uani 1 1 d . U . . .
C108 C 0.3399(12) 0.5270(12) 0.8293(6) 0.020(3) Uani 0.569(2) 1 d . U P A 1
H108 H 0.283845 0.508426 0.842312 0.025 Uiso 0.569(2) 1 calc R . P A 1
C51 C 0.1579(4) 1.0238(3) 0.6725(2) 0.0276(12) Uani 1 1 d . U . . .
H51 H 0.213279 1.007361 0.657160 0.033 Uiso 1 1 calc R . . . .
C80 C 0.6850(4) 0.1351(3) 0.4934(3) 0.0407(15) Uani 1 1 d . U . . .
H80A H 0.732699 0.165925 0.482655 0.061 Uiso 1 1 calc GR . . . .
H80B H 0.663139 0.107634 0.461562 0.061 Uiso 1 1 calc GR . . . .
H80C H 0.705174 0.101399 0.522075 0.061 Uiso 1 1 calc GR . . . .
C33 C -0.0494(5) 1.0056(3) 0.8724(2) 0.0375(14) Uani 1 1 d . U . . .
C76 C 0.6478(4) 0.2431(3) 0.5545(2) 0.0309(12) Uani 1 1 d . U . . .
C63 C 0.5651(4) 0.4712(3) 0.3794(2) 0.0360(13) Uani 1 1 d . U . . .
H63A H 0.560653 0.524671 0.379241 0.043 Uiso 0.569(2) 1 calc R . P A 1
H63B H 0.525778 0.452501 0.407024 0.043 Uiso 0.569(2) 1 calc R . P A 1
H63C H 0.564565 0.500242 0.345310 0.043 Uiso 0.431(2) 1 calc R . P A 2
H63D H 0.539861 0.500656 0.408611 0.043 Uiso 0.431(2) 1 calc R . P A 2
C85 C 0.4088(4) 0.4011(3) 0.5038(2) 0.0372(14) Uani 1 1 d . U . . .
H85A H 0.453089 0.434125 0.491150 0.056 Uiso 1 1 calc GR . . . .
H85B H 0.357554 0.428837 0.512888 0.056 Uiso 1 1 calc GR . . . .
H85C H 0.393844 0.366192 0.474806 0.056 Uiso 1 1 calc GR . . . .
C21 C -0.1149(4) 0.6684(3) 0.9840(3) 0.0344(14) Uani 1 1 d . U . . .
H21 H -0.084285 0.692529 1.015730 0.041 Uiso 1 1 calc R . . . .
C27 C 0.0588(4) 0.8444(3) 0.9445(2) 0.0330(13) Uani 1 1 d . U . . .
C20 C -0.2022(4) 0.6996(3) 0.8965(2) 0.0353(13) Uani 1 1 d . U . . .
H20A H -0.257722 0.683988 0.909938 0.053 Uiso 1 1 calc GR . . . .
H20B H -0.173297 0.658390 0.879834 0.053 Uiso 1 1 calc GR . . . .
H20C H -0.211276 0.737791 0.869016 0.053 Uiso 1 1 calc GR . . . .
C54 C 0.0979(5) 1.1793(3) 0.7593(3) 0.0366(13) Uani 1 1 d . U . . .
C90 C 0.5522(5) 0.5196(3) 0.6292(2) 0.0356(14) Uani 1 1 d . U . . .
C29 C 0.0942(4) 0.8852(4) 0.9959(2) 0.0403(15) Uani 1 1 d . U . . .
H29A H 0.049449 0.916935 1.009703 0.061 Uiso 1 1 calc GR . . . .
H29B H 0.143991 0.914248 0.986152 0.061 Uiso 1 1 calc GR . . . .
H29C H 0.111461 0.850093 1.024260 0.061 Uiso 1 1 calc GR . . . .
C4 C -0.0796(5) 0.8884(3) 1.2615(3) 0.0423(15) Uani 1 1 d . U . . .
H4 H -0.121775 0.869004 1.284521 0.051 Uiso 1 1 calc R . . . .
C77 C 0.7034(4) 0.2123(3) 0.6015(2) 0.0363(14) Uani 1 1 d . U . . .
H77A H 0.756335 0.192269 0.587097 0.054 Uiso 1 1 calc GR . . . .
H77B H 0.671857 0.173958 0.619892 0.054 Uiso 1 1 calc GR . . . .
H77C H 0.717864 0.250881 0.627785 0.054 Uiso 1 1 calc GR . . . .
C5 C -0.1036(5) 0.9118(3) 1.2090(3) 0.0382(14) Uani 1 1 d . U . . .
H5 H -0.162117 0.909342 1.196737 0.046 Uiso 1 1 calc R . . . .
C109 C 0.3207(11) 0.5913(13) 0.7894(7) 0.028(3) Uani 0.569(2) 1 d D U P A 1
H109 H 0.294210 0.630480 0.811457 0.034 Uiso 0.569(2) 1 calc R . P A 1
C3 C 0.0050(5) 0.8931(3) 1.2806(3) 0.0532(18) Uani 1 1 d . U . . .
H3 H 0.020747 0.877609 1.316651 0.064 Uiso 1 1 calc R . . . .
C28 C 0.1277(4) 0.7918(3) 0.9242(3) 0.0387(14) Uani 1 1 d . U . . .
H28A H 0.144546 0.758182 0.953692 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.178103 0.819325 0.913254 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.104381 0.764402 0.892698 0.058 Uiso 1 1 calc GR . . . .
C12 C -0.2898(5) 0.8863(4) 0.9895(3) 0.0468(16) Uani 1 1 d . U . . .
C7 C -0.0645(5) 0.9652(3) 1.1179(3) 0.0468(16) Uani 1 1 d . U . . .
H7A H -0.060682 1.018703 1.116814 0.056 Uiso 1 1 calc R . . . .
H7B H -0.023755 0.945280 1.091639 0.056 Uiso 1 1 calc R . . . .
C92 C 0.4844(5) 0.5783(3) 0.6229(2) 0.0420(15) Uani 1 1 d . U . . .
H92A H 0.482951 0.596449 0.585207 0.063 Uiso 1 1 calc GR . . . .
H92B H 0.498316 0.618051 0.648217 0.063 Uiso 1 1 calc GR . . . .
H92C H 0.428089 0.558184 0.631234 0.063 Uiso 1 1 calc GR . . . .
C34 C 0.0196(6) 1.0634(3) 0.8801(2) 0.051(2) Uani 1 1 d . U . . .
H34A H 0.018003 1.082906 0.917396 0.077 Uiso 1 1 calc GR . . . .
H34B H 0.009094 1.102492 0.853647 0.077 Uiso 1 1 calc GR . . . .
H34C H 0.076143 1.041987 0.874398 0.077 Uiso 1 1 calc GR . . . .
C13 C -0.3700(5) 0.8407(5) 0.9982(3) 0.0550(19) Uani 1 1 d . U . . .
H13 H -0.351459 0.797354 1.020015 0.066 Uiso 1 1 calc R . . . .
C56 C 0.0118(5) 1.2059(3) 0.7770(3) 0.0437(16) Uani 1 1 d . U . . .
H56A H 0.018011 1.227660 0.813494 0.066 Uiso 1 1 calc GR . . . .
H56B H -0.028410 1.165162 0.778094 0.066 Uiso 1 1 calc GR . . . .
H56C H -0.010312 1.242211 0.750873 0.066 Uiso 1 1 calc GR . . . .
C86 C 0.3736(4) 0.3090(3) 0.5747(2) 0.0385(14) Uani 1 1 d . U . . .
H86A H 0.355711 0.276410 0.544793 0.058 Uiso 1 1 calc GR . . . .
H86B H 0.324039 0.337142 0.586216 0.058 Uiso 1 1 calc GR . . . .
H86C H 0.396466 0.280439 0.605746 0.058 Uiso 1 1 calc GR . . . .
C72 C 0.9124(4) 0.3323(4) 0.5586(3) 0.0434(15) Uani 1 1 d . U . . .
H72A H 0.929236 0.375550 0.579491 0.065 Uiso 1 1 calc GR . . . .
H72B H 0.963126 0.302232 0.552846 0.065 Uiso 1 1 calc GR . . . .
H72C H 0.870296 0.304590 0.578877 0.065 Uiso 1 1 calc GR . . . .
C79 C 0.5460(5) 0.1342(3) 0.5420(3) 0.0427(16) Uani 1 1 d . U . . .
H79A H 0.521456 0.100473 0.514667 0.064 Uiso 1 1 calc GR . . . .
H79B H 0.500216 0.164625 0.556081 0.064 Uiso 1 1 calc GR . . . .
H79C H 0.573301 0.106802 0.572165 0.064 Uiso 1 1 calc GR . . . .
C23 C -0.0494(5) 0.6182(3) 0.9567(3) 0.0421(15) Uani 1 1 d . U . . .
H23A H -0.074143 0.600058 0.921893 0.063 Uiso 1 1 calc GR . . . .
H23B H -0.035698 0.577251 0.980987 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.003185 0.645357 0.949840 0.063 Uiso 1 1 calc GR . . . .
C35 C -0.1366(5) 1.0362(4) 0.8864(3) 0.054(2) Uani 1 1 d . U . . .
H35A H -0.180651 0.998803 0.881089 0.081 Uiso 1 1 calc GR . . . .
H35B H -0.150291 1.077560 0.862537 0.081 Uiso 1 1 calc GR . . . .
H35C H -0.134972 1.052127 0.924723 0.081 Uiso 1 1 calc GR . . . .
C71 C 0.9406(4) 0.3940(3) 0.4703(3) 0.0398(15) Uani 1 1 d . U . . .
H71A H 0.914091 0.413162 0.436317 0.060 Uiso 1 1 calc GR . . . .
H71B H 0.986298 0.359984 0.461488 0.060 Uiso 1 1 calc GR . . . .
H71C H 0.964881 0.434025 0.492153 0.060 Uiso 1 1 calc GR . . . .
C41 C -0.1812(5) 0.9422(4) 0.7167(3) 0.0490(18) Uani 1 1 d . U . . .
H41A H -0.234201 0.950745 0.736258 0.073 Uiso 1 1 calc GR . . . .
H41B H -0.195467 0.921668 0.680560 0.073 Uiso 1 1 calc GR . . . .
H41C H -0.150647 0.988069 0.712424 0.073 Uiso 1 1 calc GR . . . .
C22 C -0.1877(5) 0.6240(4) 1.0069(3) 0.0463(17) Uani 1 1 d . U . . .
H22A H -0.228910 0.656410 1.023819 0.069 Uiso 1 1 calc GR . . . .
H22B H -0.164343 0.590125 1.034467 0.069 Uiso 1 1 calc GR . . . .
H22C H -0.216628 0.596882 0.977154 0.069 Uiso 1 1 calc GR . . . .
C40 C -0.1718(5) 0.8183(4) 0.7584(3) 0.0481(17) Uani 1 1 d . U . . .
H40A H -0.137067 0.786513 0.782415 0.072 Uiso 1 1 calc GR . . . .
H40B H -0.182694 0.794339 0.723015 0.072 Uiso 1 1 calc GR . . . .
H40C H -0.226633 0.828475 0.775343 0.072 Uiso 1 1 calc GR . . . .
C91 C 0.6411(5) 0.5512(3) 0.6161(3) 0.0416(15) Uani 1 1 d . U . . .
H91A H 0.684637 0.512979 0.619273 0.062 Uiso 1 1 calc GR . . . .
H91B H 0.655721 0.590175 0.641945 0.062 Uiso 1 1 calc GR . . . .
H91C H 0.639297 0.570426 0.578671 0.062 Uiso 1 1 calc GR . . . .
C97 C 0.6888(5) 0.4535(4) 0.7806(3) 0.0479(17) Uani 1 1 d . U . . .
H97A H 0.734563 0.470420 0.757222 0.072 Uiso 1 1 calc GR . . . .
H97B H 0.714358 0.429366 0.813001 0.072 Uiso 1 1 calc GR . . . .
H97C H 0.654566 0.494933 0.792182 0.072 Uiso 1 1 calc GR . . . .
C1 C 0.0422(5) 0.9422(4) 1.1938(4) 0.0564(19) Uani 1 1 d . U . . .
H1 H 0.085304 0.959839 1.170652 0.068 Uiso 1 1 calc R . . . .
C98 C 0.6787(5) 0.3285(4) 0.7385(3) 0.0450(16) Uani 1 1 d . U . . .
H98A H 0.641139 0.295351 0.717480 0.067 Uiso 1 1 calc GR . . . .
H98B H 0.695105 0.306300 0.773797 0.067 Uiso 1 1 calc GR . . . .
H98C H 0.730346 0.338344 0.718011 0.067 Uiso 1 1 calc GR . . . .
O5B O 0.4651(6) 0.8020(4) 0.5837(3) 0.045(2) Uani 0.569(2) 1 d . U P A 1
H5BA H 0.420850 0.786234 0.599356 0.067 Uiso 0.569(2) 1 d R . P A 1
H5BB H 0.508621 0.798294 0.605506 0.067 Uiso 0.569(2) 1 d R . P A 1
C16 C -0.3098(6) 0.9599(4) 0.9617(3) 0.064(3) Uani 1 1 d . U . . .
H16A H -0.346579 0.988711 0.985049 0.096 Uiso 1 1 calc GR . . . .
H16B H -0.339541 0.951559 0.926202 0.096 Uiso 1 1 calc GR . . . .
H16C H -0.256081 0.985978 0.956047 0.096 Uiso 1 1 calc GR . . . .
C2 C 0.0650(6) 0.9200(4) 1.2472(4) 0.066(2) Uani 1 1 d . U . . .
H2 H 0.123003 0.923840 1.260066 0.079 Uiso 1 1 calc R . . . .
C15 C -0.4398(5) 0.8788(6) 1.0303(3) 0.073(3) Uani 1 1 d . U . . .
H15A H -0.414135 0.899623 1.063913 0.109 Uiso 1 1 calc GR . . . .
H15B H -0.484111 0.843763 1.039619 0.109 Uiso 1 1 calc GR . . . .
H15C H -0.465669 0.917514 1.007742 0.109 Uiso 1 1 calc GR . . . .
C14 C -0.4104(5) 0.8125(7) 0.9433(3) 0.084(4) Uani 1 1 d . U . . .
H14A H -0.429011 0.853652 0.920480 0.126 Uiso 1 1 calc GR . . . .
H14B H -0.460015 0.781850 0.950655 0.126 Uiso 1 1 calc GR . . . .
H14C H -0.367673 0.784202 0.923968 0.126 Uiso 1 1 calc GR . . . .
O6B O 0.3067(7) 0.7682(5) 0.6208(4) 0.059(3) Uani 0.569(2) 1 d . U P A 1
H6BA H 0.305969 0.741241 0.648924 0.088 Uiso 0.569(2) 1 d R . P A 1
H6BB H 0.262279 0.794581 0.623004 0.088 Uiso 0.569(2) 1 d R . P A 1
C62 C 0.5367(7) 0.4425(5) 0.3231(4) 0.0271(18) Uani 0.569(2) 1 d . U P A 1
C59 C 0.4913(7) 0.3915(5) 0.2189(4) 0.035(2) Uani 0.569(2) 1 d . U P A 1
H59 H 0.476174 0.374741 0.183117 0.042 Uiso 0.569(2) 1 calc R . P A 1
C58 C 0.5735(7) 0.3891(5) 0.2374(4) 0.034(2) Uani 0.569(2) 1 d . U P A 1
H58 H 0.616166 0.369404 0.214829 0.041 Uiso 0.569(2) 1 calc R . P A 1
O118 O 0.3992(9) 0.7258(5) 0.8324(4) 0.056(3) Uani 0.431(2) 1 d . U P A 2
C60 C 0.4284(8) 0.4183(6) 0.2523(5) 0.041(2) Uani 0.569(2) 1 d . U P A 1
H60 H 0.370110 0.419615 0.239659 0.049 Uiso 0.569(2) 1 calc R . P A 1
C57 C 0.5967(7) 0.4152(6) 0.2892(4) 0.034(2) Uani 0.569(2) 1 d . U P A 1
H57 H 0.655385 0.414082 0.301194 0.041 Uiso 0.569(2) 1 calc R . P A 1
O3B O 0.7221(8) 0.3784(8) 0.9042(4) 0.074(3) Uani 0.5 1 d . U P . .
H3BA H 0.674996 0.384843 0.886265 0.112 Uiso 0.5 1 d R . P . .
H3BB H 0.747376 0.419163 0.902835 0.112 Uiso 0.5 1 d R . P . .
O4B O 0.8679(8) 0.3093(6) 0.8628(4) 0.060(3) Uani 0.5 1 d . U P . .
H4BA H 0.875648 0.313050 0.828663 0.090 Uiso 0.5 1 d R . P . .
H4BB H 0.865378 0.351250 0.876933 0.090 Uiso 0.5 1 d R . P . .
C111 C 0.4063(9) 0.6825(6) 0.7443(5) 0.048(3) Uani 0.569(2) 1 d . U P A 1
C113 C 0.4948(9) 0.7106(6) 0.7312(6) 0.060(4) Uani 0.569(2) 1 d . U P A 1
H11A H 0.490155 0.743516 0.699801 0.089 Uiso 0.569(2) 1 calc GR . P A 1
H11B H 0.532140 0.669809 0.722360 0.089 Uiso 0.569(2) 1 calc GR . P A 1
H11C H 0.519369 0.736559 0.763024 0.089 Uiso 0.569(2) 1 calc GR . P A 1
O112 O 0.3417(6) 0.7181(5) 0.7317(4) 0.060(3) Uani 0.569(2) 1 d . U P A 1
C119 C 0.5283(11) 0.7111(9) 0.7838(6) 0.049(4) Uani 0.431(2) 1 d . U P A 2
H11D H 0.567488 0.717222 0.815685 0.073 Uiso 0.431(2) 1 calc GR . P A 2
H11E H 0.522884 0.757037 0.763949 0.073 Uiso 0.431(2) 1 calc GR . P A 2
H11F H 0.551138 0.674022 0.759515 0.073 Uiso 0.431(2) 1 calc GR . P A 2
C117 C 0.4403(11) 0.6876(6) 0.8027(5) 0.036(3) Uani 0.431(2) 1 d . U P A 2
C61 C 0.4511(8) 0.4431(6) 0.3038(5) 0.039(2) Uani 0.569(2) 1 d . U P A 1
H61 H 0.407857 0.460997 0.326740 0.046 Uiso 0.569(2) 1 calc R . P A 1
C62A C 0.5159(9) 0.4050(7) 0.3708(5) 0.028(2) Uani 0.431(2) 1 d . U P A 2
C61A C 0.4349(10) 0.4123(8) 0.3477(6) 0.041(3) Uani 0.431(2) 1 d . U P A 2
H61A H 0.415255 0.458897 0.336453 0.049 Uiso 0.431(2) 1 calc R . P A 2
C60A C 0.3801(11) 0.3522(9) 0.3402(7) 0.052(4) Uani 0.431(2) 1 d . U P A 2
H60A H 0.323955 0.357706 0.324359 0.062 Uiso 0.431(2) 1 calc R . P A 2
C59A C 0.4106(11) 0.2841(9) 0.3567(6) 0.045(3) Uani 0.431(2) 1 d . U P A 2
H59A H 0.374774 0.242764 0.352170 0.055 Uiso 0.431(2) 1 calc R . P A 2
C58A C 0.4920(11) 0.2766(7) 0.3795(6) 0.041(3) Uani 0.431(2) 1 d . U P A 2
H58A H 0.512368 0.229959 0.389798 0.049 Uiso 0.431(2) 1 calc R . P A 2
C57A C 0.5421(10) 0.3330(8) 0.3871(6) 0.038(3) Uani 0.431(2) 1 d . U P A 2
H57A H 0.597393 0.326270 0.403877 0.046 Uiso 0.431(2) 1 calc R . P A 2
O2C O 0.3573(9) 0.7838(7) 0.9336(5) 0.064(3) Uani 0.431(2) 1 d . U P A 2
H2CA H 0.395806 0.763563 0.953737 0.097 Uiso 0.431(2) 1 d R . P A 2
H2CB H 0.365706 0.767893 0.901607 0.097 Uiso 0.431(2) 1 d R . P A 2
N110 N 0.4012(14) 0.6195(12) 0.7707(9) 0.032(4) Uani 0.569(2) 1 d . U P A 1
H110 H 0.448452 0.594274 0.777003 0.038 Uiso 0.569(2) 1 calc R . P A 1
C42 C -0.0429(4) 0.8717(3) 0.7183(2) 0.0330(13) Uani 1 1 d . U . . .
O43 O -0.0455(3) 0.8723(2) 0.66823(16) 0.0424(11) Uani 1 1 d . U . . .
O106 O 0.3137(3) 0.3814(2) 0.85058(16) 0.0344(10) Uani 1 1 d . U . . .
C102 C 0.4002(4) 0.3393(3) 0.7783(2) 0.0322(13) Uani 1 1 d . U . . .
C103 C 0.4168(5) 0.2699(3) 0.8124(2) 0.0404(16) Uani 1 1 d . U . . .
H10B H 0.453231 0.281552 0.844714 0.061 Uiso 1 1 calc GR . . . .
H10C H 0.445650 0.233878 0.790072 0.061 Uiso 1 1 calc GR . . . .
H10D H 0.361914 0.250267 0.824143 0.061 Uiso 1 1 calc GR . . . .
C104 C 0.3326(4) 0.3255(3) 0.7328(2) 0.0329(13) Uani 1 1 d . U . . .
H10E H 0.279040 0.309606 0.748864 0.049 Uiso 1 1 calc GR . . . .
H10F H 0.353138 0.287880 0.708171 0.049 Uiso 1 1 calc GR . . . .
H10G H 0.322264 0.370282 0.712043 0.049 Uiso 1 1 calc GR . . . .
N101 N 0.4792(3) 0.3637(2) 0.75315(18) 0.0303(10) Uani 1 1 d . U . . .
H101 H 0.479347 0.367595 0.717259 0.036 Uiso 1 1 calc R . . . .
C99 C 0.5506(4) 0.3803(3) 0.7817(2) 0.0325(13) Uani 1 1 d . U . . .
O100 O 0.5567(3) 0.3799(2) 0.83199(16) 0.0432(11) Uani 1 1 d . U . . .
C47 C 0.0932(5) 0.7642(3) 0.6875(3) 0.0467(18) Uani 1 1 d . U . . .
H47A H 0.057282 0.730114 0.707246 0.070 Uiso 1 1 calc GR . . . .
H47B H 0.148477 0.741513 0.680283 0.070 Uiso 1 1 calc GR . . . .
H47C H 0.064118 0.777506 0.652740 0.070 Uiso 1 1 calc GR . . . .
C45 C 0.1082(4) 0.8324(3) 0.7224(2) 0.0308(13) Uani 1 1 d . U . . .
C46 C 0.1769(5) 0.8194(3) 0.7676(2) 0.0394(15) Uani 1 1 d . U . . .
H46A H 0.181122 0.861997 0.791381 0.059 Uiso 1 1 calc GR . . . .
H46B H 0.232355 0.810680 0.751049 0.059 Uiso 1 1 calc GR . . . .
H46C H 0.161091 0.777066 0.789258 0.059 Uiso 1 1 calc GR . . . .
O1C O 0.2543(8) 0.7544(5) 0.5938(4) 0.041(2) Uani 0.431(2) 1 d . U P A 2
H1CA H 0.252595 0.744966 0.627774 0.061 Uiso 0.431(2) 1 d R . P A 2
H1CB H 0.299395 0.733216 0.583404 0.061 Uiso 0.431(2) 1 d R . P A 2
O7B O 0.3247(10) 0.9135(8) 0.9854(6) 0.092(4) Uani 0.5 1 d . U P . .
H7BA H 0.329219 0.867978 0.989484 0.137 Uiso 0.5 1 d R . P . .
H7BB H 0.364408 0.934498 1.004224 0.137 Uiso 0.5 1 d R . P . .
C115 C 0.3345(15) 0.5918(16) 0.8022(9) 0.024(4) Uani 0.431(2) 1 d . U P A 2
H115 H 0.304595 0.629252 0.824156 0.029 Uiso 0.431(2) 1 calc R . P A 2
C114 C 0.3553(18) 0.5264(15) 0.8417(9) 0.024(4) Uani 0.431(2) 1 d . U P A 2
H114 H 0.299096 0.510032 0.855866 0.029 Uiso 0.431(2) 1 calc R . P A 2
C1_1 C 0.1038(4) 1.0531(3) 0.6255(2) 0.0271(11) Uani 1 1 d D U . . .
C2_1 C 0.0150(4) 1.0449(3) 0.6245(2) 0.0344(13) Uani 1 1 d D U . . .
H2_1 H -0.011125 1.017591 0.652334 0.041 Uiso 1 1 calc R . . . .
C3_1 C -0.0358(4) 1.0763(3) 0.5830(2) 0.0358(13) Uani 1 1 d D U . . .
H3_1 H -0.096217 1.069492 0.583218 0.043 Uiso 1 1 calc R . . . .
C4_1 C -0.0017(4) 1.1170(3) 0.5417(2) 0.0350(13) Uani 1 1 d D U . . .
C5_1 C -0.0530(5) 1.1512(3) 0.4997(2) 0.0402(14) Uani 1 1 d D U . . .
H5_1 H -0.113684 1.146631 0.500062 0.048 Uiso 1 1 calc R . . . .
C6_1 C -0.0176(5) 1.1899(4) 0.4596(2) 0.0443(15) Uani 1 1 d D U . . .
H6_1 H -0.054080 1.211434 0.432194 0.053 Uiso 1 1 calc R . . . .
C7_1 C 0.0738(4) 1.1996(3) 0.4570(2) 0.0412(14) Uani 1 1 d D U . . .
C8_1 C 0.1122(5) 1.2399(4) 0.4167(3) 0.0501(17) Uani 1 1 d D U . . .
H8_1 H 0.077078 1.263953 0.389863 0.060 Uiso 1 1 calc R . . . .
C9_1 C 0.2007(5) 1.2459(3) 0.4149(3) 0.0502(17) Uani 1 1 d D U . . .
H9_1 H 0.225511 1.273839 0.386873 0.060 Uiso 1 1 calc R . . . .
C10_1 C 0.2537(5) 1.2113(3) 0.4540(2) 0.0399(15) Uani 1 1 d D U . . .
H10_1 H 0.314375 1.215433 0.452205 0.048 Uiso 1 1 calc R . . . .
C11_1 C 0.2177(4) 1.1704(3) 0.4959(2) 0.0328(13) Uani 1 1 d D U . . .
C12_1 C 0.2695(4) 1.1361(3) 0.5373(2) 0.0319(13) Uani 1 1 d D U . . .
H12_1 H 0.330320 1.138894 0.535855 0.038 Uiso 1 1 calc R . . . .
C13_1 C 0.2337(4) 1.0995(3) 0.5787(2) 0.0297(12) Uani 1 1 d D U . . .
H13_1 H 0.270301 1.077971 0.606033 0.036 Uiso 1 1 calc R . . . .
C14_1 C 0.1419(4) 1.0920(3) 0.5829(2) 0.0269(11) Uani 1 1 d D U . . .
C15_1 C 0.0891(4) 1.1241(3) 0.5413(2) 0.0288(11) Uani 1 1 d D U . . .
C16_1 C 0.1269(4) 1.1649(3) 0.4983(2) 0.0314(12) Uani 1 1 d D U . . .
C1_2 C 0.2445(9) 1.0698(11) 0.7591(7) 0.026(4) Uani 0.569(2) 1 d D U P A 1
C2_2 C 0.2161(8) 1.0325(6) 0.8051(5) 0.030(3) Uani 0.569(2) 1 d D U P A 1
H2_2 H 0.157146 1.020083 0.807142 0.035 Uiso 0.569(2) 1 calc R . P A 1
C3_2 C 0.2724(6) 1.0137(5) 0.8474(4) 0.031(2) Uani 0.569(2) 1 d D U P A 1
H3_2 H 0.251372 0.989099 0.878330 0.038 Uiso 0.569(2) 1 calc R . P A 1
C4_2 C 0.3594(6) 1.0298(5) 0.8458(4) 0.0282(19) Uani 0.569(2) 1 d D U P A 1
C5_2 C 0.4196(6) 1.0129(6) 0.8898(4) 0.036(2) Uani 0.569(2) 1 d D U P A 1
H5_2 H 0.399457 0.990168 0.921748 0.044 Uiso 0.569(2) 1 calc R . P A 1
C6_2 C 0.5042(6) 1.0286(5) 0.8871(4) 0.032(2) Uani 0.569(2) 1 d D U P A 1
H6_2 H 0.541841 1.016050 0.917003 0.038 Uiso 0.569(2) 1 calc R . P A 1
C7_2 C 0.5384(6) 1.0635(5) 0.8405(4) 0.0298(19) Uani 0.569(2) 1 d D U P A 1
C8_2 C 0.6245(6) 1.0788(6) 0.8359(4) 0.038(2) Uani 0.569(2) 1 d D U P A 1
H8_2 H 0.663450 1.066283 0.865108 0.046 Uiso 0.569(2) 1 calc R . P A 1
C9_2 C 0.6556(7) 1.1119(5) 0.7896(4) 0.035(2) Uani 0.569(2) 1 d D U P A 1
H9_2 H 0.715139 1.122114 0.787563 0.042 Uiso 0.569(2) 1 calc R . P A 1
C10_2 C 0.6001(8) 1.1300(7) 0.7465(5) 0.035(3) Uani 0.569(2) 1 d D U P A 1
H10_2 H 0.622132 1.151402 0.714538 0.042 Uiso 0.569(2) 1 calc R . P A 1
C11_2 C 0.5120(8) 1.1174(7) 0.7494(5) 0.032(3) Uani 0.569(2) 1 d D U P A 1
C12_2 C 0.4544(10) 1.135(2) 0.7053(12) 0.030(4) Uani 0.569(2) 1 d D U P A 1
H12_2 H 0.475713 1.156843 0.673337 0.036 Uiso 0.569(2) 1 calc R . P A 1
C13_2 C 0.3696(10) 1.121(2) 0.7081(12) 0.032(5) Uani 0.569(2) 1 d D U P A 1
H13_2 H 0.332570 1.135223 0.678253 0.039 Uiso 0.569(2) 1 calc R . P A 1
C14_2 C 0.3329(9) 1.0861(11) 0.7549(7) 0.029(4) Uani 0.569(2) 1 d D U P A 1
C15_2 C 0.3902(6) 1.0660(5) 0.7988(4) 0.0254(18) Uani 0.569(2) 1 d D U P A 1
C16_2 C 0.4805(5) 1.0816(4) 0.7960(4) 0.0245(17) Uani 0.569(2) 1 d D U P A 1
C1_3 C 0.3927(10) 0.5545(13) 0.8794(6) 0.026(3) Uani 0.569(2) 1 d D U P A 1
C2_3 C 0.4825(11) 0.5478(10) 0.8814(6) 0.030(4) Uani 0.569(2) 1 d D U P A 1
H2_3 H 0.509459 0.521263 0.853427 0.036 Uiso 0.569(2) 1 calc R . P A 1
C3_3 C 0.5332(8) 0.5789(6) 0.9232(4) 0.031(3) Uani 0.569(2) 1 d D U P A 1
H3_3 H 0.593836 0.573554 0.923122 0.037 Uiso 0.569(2) 1 calc R . P A 1
C4_3 C 0.4964(6) 0.6174(6) 0.9646(4) 0.031(2) Uani 0.569(2) 1 d D U P A 1
C5_3 C 0.5469(7) 0.6532(6) 1.0075(4) 0.038(2) Uani 0.569(2) 1 d D U P A 1
H5_3 H 0.607751 0.649630 1.007859 0.046 Uiso 0.569(2) 1 calc R . P A 1
C6_3 C 0.5087(6) 0.6916(5) 1.0469(4) 0.036(2) Uani 0.569(2) 1 d D U P A 1
H6_3 H 0.543643 0.715019 1.074178 0.043 Uiso 0.569(2) 1 calc R . P A 1
C7_3 C 0.4173(6) 0.6982(5) 1.0488(4) 0.032(2) Uani 0.569(2) 1 d D U P A 1
C8_3 C 0.3776(7) 0.7400(6) 1.0882(4) 0.038(2) Uani 0.569(2) 1 d D U P A 1
H8_3 H 0.411858 0.767491 1.113559 0.045 Uiso 0.569(2) 1 calc R . P A 1
C9_3 C 0.2895(7) 0.7418(6) 1.0909(4) 0.039(2) Uani 0.569(2) 1 d D U P A 1
H9_3 H 0.263677 0.768762 1.119079 0.046 Uiso 0.569(2) 1 calc R . P A 1
C10_3 C 0.2376(7) 0.7044(6) 1.0527(4) 0.034(2) Uani 0.569(2) 1 d D U P A 1
H10_3 H 0.176943 0.705542 1.055738 0.041 Uiso 0.569(2) 1 calc R . P A 1
C11_3 C 0.2733(7) 0.6654(6) 1.0099(5) 0.034(3) Uani 0.569(2) 1 d D U P A 1
C12_3 C 0.2228(9) 0.6294(10) 0.9682(6) 0.029(3) Uani 0.569(2) 1 d D U P A 1
H12_3 H 0.161899 0.630192 0.969654 0.035 Uiso 0.569(2) 1 calc R . P A 1
C13_3 C 0.2605(9) 0.5943(15) 0.9268(8) 0.027(3) Uani 0.569(2) 1 d D U P A 1
H13_3 H 0.224975 0.571347 0.899541 0.032 Uiso 0.569(2) 1 calc R . P A 1
C14_3 C 0.3520(8) 0.5904(8) 0.9224(5) 0.024(3) Uani 0.569(2) 1 d D U P A 1
C15_3 C 0.4049(6) 0.6232(6) 0.9656(4) 0.027(2) Uani 0.569(2) 1 d D U P A 1
C16_3 C 0.3646(6) 0.6619(5) 1.0080(4) 0.0265(19) Uani 0.569(2) 1 d D U P A 1
C1_4 C 0.2567(9) 0.5723(13) 0.7444(6) 0.022(3) Uani 0.569(2) 1 d D U P A 1
C2_4 C 0.2855(11) 0.5350(13) 0.6988(7) 0.026(4) Uani 0.569(2) 1 d D U P A 1
H2_4 H 0.343959 0.520602 0.698181 0.031 Uiso 0.569(2) 1 calc R . P A 1
C3_4 C 0.2314(11) 0.5185(17) 0.6546(8) 0.029(4) Uani 0.569(2) 1 d D U P A 1
H3_4 H 0.254389 0.497078 0.622912 0.035 Uiso 0.569(2) 1 calc R . P A 1
C4_4 C 0.1442(9) 0.5327(12) 0.6558(7) 0.021(3) Uani 0.569(2) 1 d D U P A 1
C5_4 C 0.0863(10) 0.5178(16) 0.6102(7) 0.026(3) Uani 0.569(2) 1 d D U P A 1
H5_4 H 0.107915 0.494682 0.578763 0.032 Uiso 0.569(2) 1 calc R . P A 1
C6_4 C 0.0020(11) 0.5356(14) 0.6103(7) 0.028(3) Uani 0.569(2) 1 d D U P A 1
H6_4 H -0.033255 0.527429 0.578400 0.033 Uiso 0.569(2) 1 calc R . P A 1
C7_4 C -0.0349(11) 0.5667(16) 0.6579(7) 0.030(3) Uani 0.569(2) 1 d D U P A 1
C8_4 C -0.1220(10) 0.5836(14) 0.6600(7) 0.030(3) Uani 0.569(2) 1 d D U P A 1
H8_4 H -0.158807 0.574572 0.628927 0.036 Uiso 0.569(2) 1 calc R . P A 1
C9_4 C -0.1557(10) 0.6136(12) 0.7069(7) 0.032(3) Uani 0.569(2) 1 d D U P A 1
H9_4 H -0.215245 0.624572 0.707864 0.038 Uiso 0.569(2) 1 calc R . P A 1
C10_4 C -0.1022(9) 0.6273(13) 0.7522(7) 0.026(3) Uani 0.569(2) 1 d D U P A 1
H10_4 H -0.126044 0.646946 0.784293 0.031 Uiso 0.569(2) 1 calc R . P A 1
C11_4 C -0.0136(9) 0.6130(14) 0.7520(7) 0.023(3) Uani 0.569(2) 1 d D U P A 1
C12_4 C 0.0435(9) 0.6314(14) 0.7965(8) 0.024(4) Uani 0.569(2) 1 d D U P A 1
H12_4 H 0.020798 0.652722 0.828322 0.028 Uiso 0.569(2) 1 calc R . P A 1
C13_4 C 0.1290(9) 0.6194(11) 0.7951(7) 0.019(3) Uani 0.569(2) 1 d D U P A 1
H13_4 H 0.164863 0.632668 0.825688 0.023 Uiso 0.569(2) 1 calc R . P A 1
C14_4 C 0.1674(9) 0.5865(13) 0.7476(7) 0.020(3) Uani 0.569(2) 1 d D U P A 1
C15_4 C 0.1113(9) 0.5666(15) 0.7029(7) 0.021(3) Uani 0.569(2) 1 d D U P A 1
C16_4 C 0.0208(9) 0.5807(15) 0.7041(7) 0.023(3) Uani 0.569(2) 1 d D U P A 1
C1_5 C 0.2509(12) 1.0532(14) 0.7536(10) 0.027(5) Uani 0.431(2) 1 d D U P A 2
C2_5 C 0.2317(10) 1.0059(9) 0.7959(6) 0.035(4) Uani 0.431(2) 1 d D U P A 2
H2_5 H 0.173486 0.998730 0.804948 0.042 Uiso 0.431(2) 1 calc R . P A 2
C3_5 C 0.2963(8) 0.9692(8) 0.8250(6) 0.041(3) Uani 0.431(2) 1 d D U P A 2
H3_5 H 0.281030 0.936823 0.853269 0.050 Uiso 0.431(2) 1 calc R . P A 2
C4_5 C 0.3822(7) 0.9782(7) 0.8140(5) 0.034(3) Uani 0.431(2) 1 d D U P A 2
C5_5 C 0.4483(9) 0.9357(9) 0.8404(6) 0.052(4) Uani 0.431(2) 1 d D U P A 2
H5_5 H 0.433263 0.899000 0.865487 0.062 Uiso 0.431(2) 1 calc R . P A 2
C6_5 C 0.5324(9) 0.9472(9) 0.8299(7) 0.053(4) Uani 0.431(2) 1 d D U P A 2
H6_5 H 0.574783 0.916431 0.846402 0.063 Uiso 0.431(2) 1 calc R . P A 2
C7_5 C 0.5586(8) 1.0042(7) 0.7949(6) 0.042(3) Uani 0.431(2) 1 d D U P A 2
C8_5 C 0.6450(9) 1.0194(8) 0.7867(6) 0.045(3) Uani 0.431(2) 1 d D U P A 2
H8_5 H 0.688944 0.991502 0.804483 0.054 Uiso 0.431(2) 1 calc R . P A 2
C9_5 C 0.6656(8) 1.0753(8) 0.7525(6) 0.040(3) Uani 0.431(2) 1 d D U P A 2
H9_5 H 0.724475 1.085218 0.746761 0.048 Uiso 0.431(2) 1 calc R . P A 2
C10_5 C 0.6034(10) 1.1182(9) 0.7258(7) 0.038(4) Uani 0.431(2) 1 d D U P A 2
H10_5 H 0.620530 1.157621 0.703787 0.046 Uiso 0.431(2) 1 calc R . P A 2
C11_5 C 0.5157(10) 1.1035(7) 0.7312(6) 0.027(4) Uani 0.431(2) 1 d D U P A 2
C12_5 C 0.4484(12) 1.140(3) 0.7016(16) 0.029(5) Uani 0.431(2) 1 d D U P A 2
H12_5 H 0.463555 1.176456 0.675918 0.035 Uiso 0.431(2) 1 calc R . P A 2
C13_5 C 0.3635(13) 1.127(2) 0.7082(16) 0.028(5) Uani 0.431(2) 1 d D U P A 2
H13_5 H 0.321058 1.153695 0.688064 0.033 Uiso 0.431(2) 1 calc R . P A 2
C14_5 C 0.3384(11) 1.0714(14) 0.7462(10) 0.028(5) Uani 0.431(2) 1 d D U P A 2
C15_5 C 0.4042(8) 1.0336(8) 0.7767(6) 0.034(3) Uani 0.431(2) 1 d D U P A 2
C16_5 C 0.4935(7) 1.0454(7) 0.7667(5) 0.037(3) Uani 0.431(2) 1 d D U P A 2
C1_6 C 0.2752(13) 0.5717(19) 0.7556(9) 0.028(4) Uani 0.431(2) 1 d D U P A 2
C2_6 C 0.3053(14) 0.5415(18) 0.7075(8) 0.031(5) Uani 0.431(2) 1 d D U P A 2
H2_6 H 0.365330 0.535197 0.703907 0.037 Uiso 0.431(2) 1 calc R . P A 2
C3_6 C 0.2507(14) 0.521(2) 0.6655(11) 0.029(5) Uani 0.431(2) 1 d D U P A 2
H3_6 H 0.272793 0.494217 0.635751 0.035 Uiso 0.431(2) 1 calc R . P A 2
C4_6 C 0.1645(14) 0.537(2) 0.6652(11) 0.034(5) Uani 0.431(2) 1 d D U P A 2
C5_6 C 0.1061(15) 0.520(2) 0.6208(11) 0.034(5) Uani 0.431(2) 1 d D U P A 2
H5_6 H 0.128271 0.498675 0.588724 0.041 Uiso 0.431(2) 1 calc R . P A 2
C6_6 C 0.0208(16) 0.531(2) 0.6226(10) 0.036(5) Uani 0.431(2) 1 d D U P A 2
H6_6 H -0.015664 0.516913 0.592580 0.043 Uiso 0.431(2) 1 calc R . P A 2
C7_6 C -0.0161(13) 0.566(2) 0.6694(10) 0.027(4) Uani 0.431(2) 1 d D U P A 2
C8_6 C -0.1044(14) 0.579(2) 0.6727(10) 0.038(5) Uani 0.431(2) 1 d D U P A 2
H8_6 H -0.142423 0.566541 0.642932 0.046 Uiso 0.431(2) 1 calc R . P A 2
C9_6 C -0.1366(13) 0.6107(16) 0.7201(9) 0.033(5) Uani 0.431(2) 1 d D U P A 2
H9_6 H -0.196627 0.618142 0.722721 0.039 Uiso 0.431(2) 1 calc R . P A 2
C10_6 C -0.0818(13) 0.631(2) 0.7627(11) 0.035(5) Uani 0.431(2) 1 d D U P A 2
H10_6 H -0.104542 0.654911 0.793384 0.042 Uiso 0.431(2) 1 calc R . P A 2
C11_6 C 0.0064(12) 0.617(2) 0.7621(10) 0.026(4) Uani 0.431(2) 1 d D U P A 2
C12_6 C 0.0652(12) 0.6377(17) 0.8056(9) 0.020(4) Uani 0.431(2) 1 d D U P A 2
H12_6 H 0.043433 0.661048 0.836810 0.024 Uiso 0.431(2) 1 calc R . P A 2
C13_6 C 0.1508(12) 0.6251(19) 0.8039(10) 0.028(5) Uani 0.431(2) 1 d D U P A 2
H13_6 H 0.187794 0.641334 0.833131 0.033 Uiso 0.431(2) 1 calc R . P A 2
C14_6 C 0.1863(13) 0.587(2) 0.7580(10) 0.028(4) Uani 0.431(2) 1 d D U P A 2
C15_6 C 0.1309(12) 0.570(2) 0.7125(10) 0.026(4) Uani 0.431(2) 1 d D U P A 2
C16_6 C 0.0406(12) 0.584(2) 0.7142(10) 0.027(4) Uani 0.431(2) 1 d D U P A 2
C1_7 C 0.4084(13) 0.5462(16) 0.8892(8) 0.025(4) Uani 0.431(2) 1 d D U P A 2
C2_7 C 0.4966(13) 0.5341(15) 0.8915(8) 0.034(5) Uani 0.431(2) 1 d D U P A 2
H2_7 H 0.522987 0.512496 0.861034 0.041 Uiso 0.431(2) 1 calc R . P A 2
C3_7 C 0.5467(11) 0.5531(9) 0.9372(6) 0.036(3) Uani 0.431(2) 1 d D U P A 2
H3_7 H 0.606869 0.544909 0.936857 0.043 Uiso 0.431(2) 1 calc R . P A 2
C4_7 C 0.5125(8) 0.5836(9) 0.9835(5) 0.040(3) Uani 0.431(2) 1 d D U P A 2
C5_7 C 0.5615(9) 0.5995(8) 1.0327(5) 0.045(3) Uani 0.431(2) 1 d D U P A 2
H5_7 H 0.621353 0.589534 1.034536 0.054 Uiso 0.431(2) 1 calc R . P A 2
C6_7 C 0.5237(9) 0.6283(8) 1.0766(6) 0.048(3) Uani 0.431(2) 1 d D U P A 2
H6_7 H 0.558368 0.638629 1.108449 0.057 Uiso 0.431(2) 1 calc R . P A 2
C7_7 C 0.4345(8) 0.6440(8) 1.0773(5) 0.044(3) Uani 0.431(2) 1 d D U P A 2
C8_7 C 0.3941(9) 0.6737(8) 1.1216(5) 0.049(3) Uani 0.431(2) 1 d D U P A 2
H8_7 H 0.426845 0.681681 1.154570 0.058 Uiso 0.431(2) 1 calc R . P A 2
C9_7 C 0.3086(9) 0.6921(7) 1.1200(5) 0.045(3) Uani 0.431(2) 1 d D U P A 2
H9_7 H 0.283863 0.713898 1.150923 0.054 Uiso 0.431(2) 1 calc R . P A 2
C10_7 C 0.2580(9) 0.6787(8) 1.0727(5) 0.037(3) Uani 0.431(2) 1 d D U P A 2
H10_7 H 0.198802 0.691249 1.071746 0.044 Uiso 0.431(2) 1 calc R . P A 2
C11_7 C 0.2943(8) 0.6466(8) 1.0265(5) 0.029(3) Uani 0.431(2) 1 d D U P A 2
C12_7 C 0.2425(11) 0.6226(12) 0.9800(7) 0.024(4) Uani 0.431(2) 1 d D U P A 2
H12_7 H 0.181982 0.629092 0.979937 0.029 Uiso 0.431(2) 1 calc R . P A 2
C13_7 C 0.2788(12) 0.591(2) 0.9362(10) 0.028(5) Uani 0.431(2) 1 d D U P A 2
H13_7 H 0.242965 0.575686 0.906049 0.033 Uiso 0.431(2) 1 calc R . P A 2
C14_7 C 0.3699(10) 0.5793(10) 0.9343(6) 0.020(3) Uani 0.431(2) 1 d D U P A 2
C15_7 C 0.4233(8) 0.5993(8) 0.9813(5) 0.030(3) Uani 0.431(2) 1 d D U P A 2
C16_7 C 0.3838(7) 0.6309(8) 1.0276(5) 0.033(3) Uani 0.431(2) 1 d D U P A 2


_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
O94 C93 1.239(7) . ?
O82 C81 1.228(7) . ?
O37 C36 1.238(7) . ?
O64 C65 1.370(7) . ?
O64 C63 1.425(8) . ?
O25 C24 1.248(7) . ?
O8 C9 1.351(8) . ?
O8 C7 1.446(9) . ?
O66 C65 1.228(7) . ?
O88 C87 1.239(7) . ?
O74 C73 1.235(7) . ?
O31 C30 1.221(7) . ?
O00E C17 1.236(7) . ?
O49 C48 1.244(7) . ?
O10 C9 1.226(8) . ?
N26 H26 0.8800 . ?
N26 C24 1.338(8) . ?
N26 C27 1.466(8) . ?
N95 H95 0.8800 . ?
N95 C93 1.333(8) . ?
N95 C96 1.466(7) . ?
N38 H38 0.8800 . ?
N38 C36 1.331(8) . ?
N38 C39 1.484(7) . ?
N67 H67 0.8800 . ?
N67 C65 1.320(8) . ?
N67 C68 1.473(8) . ?
N44 H44 0.8800 . ?
N44 C42 1.349(8) . ?
N44 C45 1.469(8) . ?
N83 H83 0.8800 . ?
N83 C81 1.346(8) . ?
N83 C84 1.472(8) . ?
N50 H50 0.8800 . ?
N50 C48 1.340(7) . ?
N50 C51 1.455(7) . ?
N18 H18 0.8800 . ?
N18 C17 1.346(8) . ?
N18 C19 1.484(7) . ?
O55 C54 1.240(8) . ?
N75 H75 0.8800 . ?
N75 C73 1.353(7) . ?
N75 C76 1.457(7) . ?
N53 H53 0.8800 . ?
N53 C52 1.473(8) . ?
N53 C54 1.328(7) . ?
N11 H11 0.8800 . ?
N11 C9 1.330(9) . ?
N11 C12 1.470(9) . ?
O1B H1BA 0.8495 . ?
O1B H1BB 0.8498 . ?
N32 H32 0.8800 . ?
N32 C30 1.360(8) . ?
N32 C33 1.464(7) . ?
O2B H2BA 0.8507 . ?
O2B H2BB 0.8501 . ?
N89 H89 0.8800 . ?
N89 C87 1.341(8) . ?
N89 C90 1.471(7) . ?
N107 H107 0.8800 . ?
N107 H10A 0.8800 . ?
N107 C105 1.337(7) . ?
N107 C108 1.457(19) . ?
N107 C114 1.51(3) . ?
N116 H116 0.8800 . ?
N116 C117 1.29(3) . ?
N116 C115 1.50(3) . ?
C81 C76 1.557(8) . ?
C24 C19 1.552(8) . ?
C30 C27 1.530(8) . ?
C36 C33 1.545(8) . ?
C93 C90 1.549(8) . ?
C73 C68 1.548(8) . ?
C52 H52 1.0000 . ?
C52 H52A 1.0000 . ?
C52 C51 1.564(7) . ?
C52 C1_2 1.486(17) . ?
C52 C1_5 1.55(2) . ?
C105 O106 1.229(7) . ?
C105 C102 1.534(7) . ?
C48 C45 1.531(7) . ?
C17 C12 1.552(8) . ?
C84 C87 1.537(8) . ?
C84 C85 1.543(8) . ?
C84 C86 1.527(9) . ?
C70 H70 1.0000 . ?
C70 C68 1.560(8) . ?
C70 C72 1.531(9) . ?
C70 C71 1.531(8) . ?
C39 C41 1.537(9) . ?
C39 C40 1.524(9) . ?
C39 C42 1.531(10) . ?
C19 C21 1.550(8) . ?
C19 C20 1.527(8) . ?
C68 C69 1.515(8) . ?
C96 C97 1.541(9) . ?
C96 C98 1.538(9) . ?
C96 C99 1.555(9) . ?
C78 H78 1.0000 . ?
C78 C80 1.528(8) . ?
C78 C76 1.563(7) . ?
C78 C79 1.535(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C6 C5 1.399(9) . ?
C6 C7 1.494(10) . ?
C6 C1 1.376(11) . ?
C108 H108 1.0000 . ?
C108 C109 1.56(2) . ?
C108 C1_3 1.536(16) . ?
C51 H51 1.0000 . ?
C51 C1_1 1.501(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C33 C34 1.523(10) . ?
C33 C35 1.521(10) . ?
C76 C77 1.524(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C63 C62 1.524(11) . ?
C63 C62A 1.455(14) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C23 1.548(8) . ?
C21 C22 1.521(9) . ?
C27 C29 1.549(8) . ?
C27 C28 1.543(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C54 C56 1.506(10) . ?
C90 C92 1.518(9) . ?
C90 C91 1.547(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.392(9) . ?
C4 C3 1.385(11) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C5 H5 0.9500 . ?
C109 H109 1.0000 . ?
C109 N110 1.45(3) . ?
C109 C1_4 1.501(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.357(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C12 C13 1.528(12) . ?
C12 C16 1.547(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C15 1.532(10) . ?
C13 C14 1.553(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.401(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
O5B H5BA 0.8506 . ?
O5B H5BB 0.8500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 H2 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O6B H6BA 0.8492 . ?
O6B H6BB 0.8498 . ?
C62 C57 1.368(15) . ?
C62 C61 1.400(15) . ?
C59 H59 0.9500 . ?
C59 C58 1.344(16) . ?
C59 C60 1.388(16) . ?
C58 H58 0.9500 . ?
C58 C57 1.390(14) . ?
O118 C117 1.211(18) . ?
C60 H60 0.9500 . ?
C60 C61 1.373(16) . ?
C57 H57 0.9500 . ?
O3B H3BA 0.8498 . ?
O3B H3BB 0.8505 . ?
O4B H4BA 0.8505 . ?
O4B H4BB 0.8501 . ?
C111 C113 1.518(19) . ?
C111 O112 1.233(16) . ?
C111 N110 1.33(3) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 C117 1.53(2) . ?
C61 H61 0.9500 . ?
C62A C61A 1.37(2) . ?
C62A C57A 1.444(19) . ?
C61A H61A 0.9500 . ?
C61A C60A 1.41(2) . ?
C60A H60A 0.9500 . ?
C60A C59A 1.40(2) . ?
C59A H59A 0.9500 . ?
C59A C58A 1.37(2) . ?
C58A H58A 0.9500 . ?
C58A C57A 1.31(2) . ?
C57A H57A 0.9500 . ?
O2C H2CA 0.8495 . ?
O2C H2CB 0.8495 . ?
N110 H110 0.8800 . ?
C42 O43 1.224(7) . ?
C102 C103 1.546(7) . ?
C102 C104 1.526(9) . ?
C102 N101 1.465(8) . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
N101 H101 0.8800 . ?
N101 C99 1.327(8) . ?
C99 O100 1.230(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C45 1.534(8) . ?
C45 C46 1.529(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O1C H1CA 0.8502 . ?
O1C H1CB 0.8498 . ?
O7B H7BA 0.8500 . ?
O7B H7BB 0.8508 . ?
C115 H115 1.0000 . ?
C115 C114 1.57(3) . ?
C115 C1_6 1.49(2) . ?
C114 H114 1.0000 . ?
C114 C1_7 1.45(3) . ?
C1_1 C2_1 1.390(8) . ?
C1_1 C14_1 1.413(7) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.390(8) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.381(8) . ?
C4_1 C5_1 1.426(8) . ?
C4_1 C15_1 1.421(8) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.346(9) . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.439(9) . ?
C7_1 C8_1 1.386(9) . ?
C7_1 C16_1 1.434(8) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.386(10) . ?
C9_1 H9_1 0.9500 . ?
C9_1 C10_1 1.395(9) . ?
C10_1 H10_1 0.9500 . ?
C10_1 C11_1 1.407(8) . ?
C11_1 C12_1 1.421(8) . ?
C11_1 C16_1 1.421(8) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.353(7) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.444(8) . ?
C14_1 C15_1 1.415(7) . ?
C15_1 C16_1 1.436(7) . ?
C1_2 C2_2 1.402(13) . ?
C1_2 C14_2 1.417(13) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.376(13) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.389(12) . ?
C4_2 C5_2 1.437(12) . ?
C4_2 C15_2 1.426(11) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.353(12) . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.428(11) . ?
C7_2 C8_2 1.378(12) . ?
C7_2 C16_2 1.427(11) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.388(12) . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.379(13) . ?
C10_2 H10_2 0.9500 . ?
C10_2 C11_2 1.397(13) . ?
C11_2 C12_2 1.416(15) . ?
C11_2 C16_2 1.420(12) . ?
C12_2 H12_2 0.9500 . ?
C12_2 C13_2 1.348(13) . ?
C13_2 H13_2 0.9500 . ?
C13_2 C14_2 1.450(14) . ?
C14_2 C15_2 1.420(13) . ?
C15_2 C16_2 1.440(11) . ?
C1_3 C2_3 1.402(13) . ?
C1_3 C14_3 1.412(13) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.394(13) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.378(12) . ?
C4_3 C5_3 1.448(11) . ?
C4_3 C15_3 1.431(12) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.350(12) . ?
C6_3 H6_3 0.9500 . ?
C6_3 C7_3 1.432(12) . ?
C7_3 C8_3 1.395(12) . ?
C7_3 C16_3 1.434(11) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C9_3 1.378(13) . ?
C9_3 H9_3 0.9500 . ?
C9_3 C10_3 1.396(12) . ?
C10_3 H10_3 0.9500 . ?
C10_3 C11_3 1.401(12) . ?
C11_3 C12_3 1.428(13) . ?
C11_3 C16_3 1.426(13) . ?
C12_3 H12_3 0.9500 . ?
C12_3 C13_3 1.354(13) . ?
C13_3 H13_3 0.9500 . ?
C13_3 C14_3 1.435(13) . ?
C14_3 C15_3 1.451(12) . ?
C15_3 C16_3 1.422(11) . ?
C1_4 C2_4 1.396(13) . ?
C1_4 C14_4 1.421(12) . ?
C2_4 H2_4 0.9500 . ?
C2_4 C3_4 1.380(13) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.385(13) . ?
C4_4 C5_4 1.435(13) . ?
C4_4 C15_4 1.421(12) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.354(13) . ?
C6_4 H6_4 0.9500 . ?
C6_4 C7_4 1.435(13) . ?
C7_4 C8_4 1.395(13) . ?
C7_4 C16_4 1.423(13) . ?
C8_4 H8_4 0.9500 . ?
C8_4 C9_4 1.392(13) . ?
C9_4 H9_4 0.9500 . ?
C9_4 C10_4 1.387(14) . ?
C10_4 H10_4 0.9500 . ?
C10_4 C11_4 1.406(13) . ?
C11_4 C12_4 1.422(13) . ?
C11_4 C16_4 1.435(12) . ?
C12_4 H12_4 0.9500 . ?
C12_4 C13_4 1.353(13) . ?
C13_4 H13_4 0.9500 . ?
C13_4 C14_4 1.455(12) . ?
C14_4 C15_4 1.424(12) . ?
C15_4 C16_4 1.435(12) . ?
C1_5 C2_5 1.394(15) . ?
C1_5 C14_5 1.420(15) . ?
C2_5 H2_5 0.9500 . ?
C2_5 C3_5 1.390(15) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.384(14) . ?
C4_5 C5_5 1.430(14) . ?
C4_5 C15_5 1.420(13) . ?
C5_5 H5_5 0.9500 . ?
C5_5 C6_5 1.360(15) . ?
C6_5 H6_5 0.9500 . ?
C6_5 C7_5 1.426(14) . ?
C7_5 C8_5 1.397(15) . ?
C7_5 C16_5 1.426(14) . ?
C8_5 H8_5 0.9500 . ?
C8_5 C9_5 1.373(15) . ?
C9_5 H9_5 0.9500 . ?
C9_5 C10_5 1.396(15) . ?
C10_5 H10_5 0.9500 . ?
C10_5 C11_5 1.402(15) . ?
C11_5 C12_5 1.427(16) . ?
C11_5 C16_5 1.432(14) . ?
C12_5 H12_5 0.9500 . ?
C12_5 C13_5 1.361(16) . ?
C13_5 H13_5 0.9500 . ?
C13_5 C14_5 1.446(16) . ?
C14_5 C15_5 1.429(15) . ?
C15_5 C16_5 1.437(14) . ?
C1_6 C2_6 1.397(15) . ?
C1_6 C14_6 1.417(15) . ?
C2_6 H2_6 0.9500 . ?
C2_6 C3_6 1.365(16) . ?
C3_6 H3_6 0.9500 . ?
C3_6 C4_6 1.377(15) . ?
C4_6 C5_6 1.427(16) . ?
C4_6 C15_6 1.423(15) . ?
C5_6 H5_6 0.9500 . ?
C5_6 C6_6 1.350(16) . ?
C6_6 H6_6 0.9500 . ?
C6_6 C7_6 1.446(15) . ?
C7_6 C8_6 1.402(16) . ?
C7_6 C16_6 1.424(15) . ?
C8_6 H8_6 0.9500 . ?
C8_6 C9_6 1.405(16) . ?
C9_6 H9_6 0.9500 . ?
C9_6 C10_6 1.375(16) . ?
C10_6 H10_6 0.9500 . ?
C10_6 C11_6 1.399(15) . ?
C11_6 C12_6 1.429(15) . ?
C11_6 C16_6 1.435(15) . ?
C12_6 H12_6 0.9500 . ?
C12_6 C13_6 1.355(15) . ?
C13_6 H13_6 0.9500 . ?
C13_6 C14_6 1.448(15) . ?
C14_6 C15_6 1.421(15) . ?
C15_6 C16_6 1.433(14) . ?
C1_7 C2_7 1.391(16) . ?
C1_7 C14_7 1.412(14) . ?
C2_7 H2_7 0.9500 . ?
C2_7 C3_7 1.387(16) . ?
C3_7 H3_7 0.9500 . ?
C3_7 C4_7 1.386(14) . ?
C4_7 C5_7 1.432(14) . ?
C4_7 C15_7 1.419(14) . ?
C5_7 H5_7 0.9500 . ?
C5_7 C6_7 1.351(15) . ?
C6_7 H6_7 0.9500 . ?
C6_7 C7_7 1.421(15) . ?
C7_7 C8_7 1.384(14) . ?
C7_7 C16_7 1.446(14) . ?
C8_7 H8_7 0.9500 . ?
C8_7 C9_7 1.374(16) . ?
C9_7 H9_7 0.9500 . ?
C9_7 C10_7 1.397(15) . ?
C10_7 H10_7 0.9500 . ?
C10_7 C11_7 1.412(14) . ?
C11_7 C12_7 1.440(15) . ?
C11_7 C16_7 1.424(14) . ?
C12_7 H12_7 0.9500 . ?
C12_7 C13_7 1.362(15) . ?
C13_7 H13_7 0.9500 . ?
C13_7 C14_7 1.438(15) . ?
C14_7 C15_7 1.442(14) . ?
C15_7 C16_7 1.429(13) . ?

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
C65 O64 C63 118.3(5) . . ?
C9 O8 C7 118.1(5) . . ?
C24 N26 H26 119.0 . . ?
C24 N26 C27 121.9(5) . . ?
C27 N26 H26 119.0 . . ?
C93 N95 H95 118.7 . . ?
C93 N95 C96 122.6(5) . . ?
C96 N95 H95 118.7 . . ?
C36 N38 H38 118.8 . . ?
C36 N38 C39 122.4(5) . . ?
C39 N38 H38 118.8 . . ?
C65 N67 H67 118.8 . . ?
C65 N67 C68 122.3(5) . . ?
C68 N67 H67 118.8 . . ?
C42 N44 H44 119.2 . . ?
C42 N44 C45 121.6(5) . . ?
C45 N44 H44 119.2 . . ?
C81 N83 H83 118.9 . . ?
C81 N83 C84 122.3(5) . . ?
C84 N83 H83 118.9 . . ?
C48 N50 H50 119.1 . . ?
C48 N50 C51 121.9(5) . . ?
C51 N50 H50 119.1 . . ?
C17 N18 H18 118.9 . . ?
C17 N18 C19 122.2(5) . . ?
C19 N18 H18 118.9 . . ?
C73 N75 H75 119.1 . . ?
C73 N75 C76 121.7(5) . . ?
C76 N75 H75 119.1 . . ?
C52 N53 H53 119.6 . . ?
C54 N53 H53 119.6 . . ?
C54 N53 C52 120.9(5) . . ?
C9 N11 H11 118.5 . . ?
C9 N11 C12 123.0(6) . . ?
C12 N11 H11 118.5 . . ?
H1BA O1B H1BB 109.5 . . ?
C30 N32 H32 119.8 . . ?
C30 N32 C33 120.4(5) . . ?
C33 N32 H32 119.8 . . ?
H2BA O2B H2BB 104.5 . . ?
C87 N89 H89 120.2 . . ?
C87 N89 C90 119.6(5) . . ?
C90 N89 H89 120.2 . . ?
C105 N107 H107 119.4 . . ?
C105 N107 H10A 120.2 . . ?
C105 N107 C108 121.3(11) . . ?
C105 N107 C114 119.7(12) . . ?
C108 N107 H107 119.4 . . ?
C114 N107 H10A 120.2 . . ?
O66 C65 O64 122.2(6) . . ?
O66 C65 N67 127.2(5) . . ?
N67 C65 O64 110.5(5) . . ?
C117 N116 H116 120.2 . . ?
C117 N116 C115 120(3) . . ?
C115 N116 H116 120.2 . . ?
O82 C81 N83 122.9(6) . . ?
O82 C81 C76 121.6(5) . . ?
N83 C81 C76 115.4(5) . . ?
O25 C24 N26 122.9(6) . . ?
O25 C24 C19 121.1(5) . . ?
N26 C24 C19 116.1(5) . . ?
O31 C30 N32 121.0(5) . . ?
O31 C30 C27 122.9(5) . . ?
N32 C30 C27 116.1(5) . . ?
O37 C36 N38 123.1(5) . . ?
O37 C36 C33 121.8(5) . . ?
N38 C36 C33 115.0(5) . . ?
O10 C9 O8 122.7(7) . . ?
O10 C9 N11 126.8(6) . . ?
N11 C9 O8 110.5(5) . . ?
O94 C93 N95 123.6(5) . . ?
O94 C93 C90 121.2(5) . . ?
N95 C93 C90 115.1(5) . . ?
O74 C73 N75 121.9(5) . . ?
O74 C73 C68 121.3(5) . . ?
N75 C73 C68 116.6(5) . . ?
N53 C52 H52 106.1 . . ?
N53 C52 H52A 107.4 . . ?
N53 C52 C51 109.7(5) . . ?
N53 C52 C1_2 110.1(8) . . ?
N53 C52 C1_5 119.2(10) . . ?
C51 C52 H52 106.1 . . ?
C51 C52 H52A 107.4 . . ?
C1_2 C52 H52 106.1 . . ?
C1_2 C52 C51 118.0(9) . . ?
C1_5 C52 H52A 107.4 . . ?
C1_5 C52 C51 105.1(12) . . ?
N107 C105 C102 117.7(5) . . ?
O106 C105 N107 122.9(5) . . ?
O106 C105 C102 119.3(5) . . ?
O49 C48 N50 122.3(5) . . ?
O49 C48 C45 119.3(5) . . ?
N50 C48 C45 118.1(5) . . ?
O00E C17 N18 122.6(6) . . ?
O00E C17 C12 121.7(5) . . ?
N18 C17 C12 115.4(5) . . ?
N83 C84 C87 109.6(5) . . ?
N83 C84 C85 108.0(5) . . ?
N83 C84 C86 111.6(5) . . ?
C87 C84 C85 108.4(5) . . ?
C86 C84 C87 110.0(5) . . ?
C86 C84 C85 109.2(5) . . ?
O88 C87 N89 122.0(5) . . ?
O88 C87 C84 121.0(6) . . ?
N89 C87 C84 116.9(5) . . ?
C68 C70 H70 107.9 . . ?
C72 C70 H70 107.9 . . ?
C72 C70 C68 111.1(5) . . ?
C71 C70 H70 107.9 . . ?
C71 C70 C68 113.0(5) . . ?
C71 C70 C72 108.9(6) . . ?
N38 C39 C41 110.7(6) . . ?
N38 C39 C40 106.4(5) . . ?
N38 C39 C42 111.4(5) . . ?
C40 C39 C41 110.0(5) . . ?
C40 C39 C42 107.9(6) . . ?
C42 C39 C41 110.3(5) . . ?
N18 C19 C24 107.3(5) . . ?
N18 C19 C21 107.8(4) . . ?
N18 C19 C20 109.8(5) . . ?
C21 C19 C24 109.1(5) . . ?
C20 C19 C24 110.0(5) . . ?
C20 C19 C21 112.7(5) . . ?
N67 C68 C73 107.7(5) . . ?
N67 C68 C70 108.1(5) . . ?
N67 C68 C69 109.7(5) . . ?
C73 C68 C70 108.1(5) . . ?
C69 C68 C73 109.7(5) . . ?
C69 C68 C70 113.3(5) . . ?
N95 C96 C97 110.7(5) . . ?
N95 C96 C98 107.1(5) . . ?
N95 C96 C99 111.1(5) . . ?
C97 C96 C99 110.6(5) . . ?
C98 C96 C97 110.6(6) . . ?
C98 C96 C99 106.7(5) . . ?
C80 C78 H78 107.3 . . ?
C80 C78 C76 112.5(5) . . ?
C80 C78 C79 109.7(5) . . ?
C76 C78 H78 107.3 . . ?
C79 C78 H78 107.3 . . ?
C79 C78 C76 112.4(5) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C5 C6 C7 121.8(7) . . ?
C1 C6 C5 118.3(7) . . ?
C1 C6 C7 119.8(7) . . ?
N107 C108 H108 108.1 . . ?
N107 C108 C109 114.2(14) . . ?
N107 C108 C1_3 108.9(12) . . ?
C109 C108 H108 108.1 . . ?
C1_3 C108 H108 108.1 . . ?
C1_3 C108 C109 109.4(15) . . ?
N50 C51 C52 110.7(4) . . ?
N50 C51 H51 107.0 . . ?
N50 C51 C1_1 114.5(5) . . ?
C52 C51 H51 107.0 . . ?
C1_1 C51 C52 110.2(4) . . ?
C1_1 C51 H51 107.0 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N32 C33 C36 108.6(5) . . ?
N32 C33 C34 110.6(6) . . ?
N32 C33 C35 108.3(5) . . ?
C34 C33 C36 111.8(5) . . ?
C35 C33 C36 107.5(6) . . ?
C35 C33 C34 110.0(6) . . ?
N75 C76 C81 108.1(4) . . ?
N75 C76 C78 108.6(4) . . ?
N75 C76 C77 110.6(5) . . ?
C81 C76 C78 107.8(5) . . ?
C77 C76 C81 110.0(5) . . ?
C77 C76 C78 111.7(5) . . ?
O64 C63 H63A 109.0 . . ?
O64 C63 H63B 109.0 . . ?
O64 C63 H63C 110.2 . . ?
O64 C63 H63D 110.2 . . ?
O64 C63 C62 112.9(6) . . ?
O64 C63 C62A 107.7(7) . . ?
H63A C63 H63B 107.8 . . ?
H63C C63 H63D 108.5 . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
C62A C63 H63C 110.2 . . ?
C62A C63 H63D 110.2 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C19 C21 H21 107.3 . . ?
C23 C21 C19 111.0(5) . . ?
C23 C21 H21 107.3 . . ?
C22 C21 C19 113.3(5) . . ?
C22 C21 H21 107.3 . . ?
C22 C21 C23 110.3(5) . . ?
N26 C27 C30 111.1(5) . . ?
N26 C27 C29 108.3(5) . . ?
N26 C27 C28 111.2(5) . . ?
C30 C27 C29 107.3(5) . . ?
C30 C27 C28 109.4(5) . . ?
C28 C27 C29 109.5(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O55 C54 N53 121.1(6) . . ?
O55 C54 C56 121.8(6) . . ?
N53 C54 C56 117.0(6) . . ?
N89 C90 C93 108.7(5) . . ?
N89 C90 C92 111.2(6) . . ?
N89 C90 C91 108.5(5) . . ?
C92 C90 C93 112.1(5) . . ?
C92 C90 C91 109.5(5) . . ?
C91 C90 C93 106.7(5) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(7) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5 120.0 . . ?
C108 C109 H109 106.7 . . ?
N110 C109 C108 108.8(17) . . ?
N110 C109 H109 106.7 . . ?
N110 C109 C1_4 114.5(15) . . ?
C1_4 C109 C108 112.8(15) . . ?
C1_4 C109 H109 106.7 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.1(7) . . ?
C2 C3 H3 120.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N11 C12 C17 108.1(6) . . ?
N11 C12 C13 108.1(5) . . ?
N11 C12 C16 109.5(6) . . ?
C13 C12 C17 109.2(6) . . ?
C13 C12 C16 113.1(7) . . ?
C16 C12 C17 108.8(5) . . ?
O8 C7 C6 109.4(5) . . ?
O8 C7 H7A 109.8 . . ?
O8 C7 H7B 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C13 H13 107.0 . . ?
C12 C13 C15 114.5(8) . . ?
C12 C13 C14 112.0(6) . . ?
C15 C13 H13 107.0 . . ?
C15 C13 C14 108.8(7) . . ?
C14 C13 H13 107.0 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C6 C1 H1 119.5 . . ?
C6 C1 C2 121.0(7) . . ?
C2 C1 H1 119.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
H5BA O5B H5BB 109.4 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C2 C1 120.7(8) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H6BA O6B H6BB 104.5 . . ?
C57 C62 C63 119.5(9) . . ?
C57 C62 C61 117.5(10) . . ?
C61 C62 C63 123.0(9) . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.9(10) . . ?
C60 C59 H59 120.1 . . ?
C59 C58 H58 119.7 . . ?
C59 C58 C57 120.6(11) . . ?
C57 C58 H58 119.7 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.6(11) . . ?
C61 C60 H60 120.2 . . ?
C62 C57 C58 121.2(11) . . ?
C62 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
H3BA O3B H3BB 104.4 . . ?
H4BA O4B H4BB 109.4 . . ?
O112 C111 C113 120.4(11) . . ?
O112 C111 N110 121.6(15) . . ?
N110 C111 C113 118.0(14) . . ?
C111 C113 H11A 109.5 . . ?
C111 C113 H11B 109.5 . . ?
C111 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C117 C119 H11D 109.5 . . ?
C117 C119 H11E 109.5 . . ?
C117 C119 H11F 109.5 . . ?
N116 C117 C119 113.2(18) . . ?
O118 C117 N116 125.8(19) . . ?
O118 C117 C119 121.0(12) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 C62 121.2(11) . . ?
C60 C61 H61 119.4 . . ?
C61A C62A C63 116.8(11) . . ?
C61A C62A C57A 116.8(12) . . ?
C57A C62A C63 126.3(11) . . ?
C62A C61A H61A 119.3 . . ?
C62A C61A C60A 121.3(14) . . ?
C60A C61A H61A 119.3 . . ?
C61A C60A H60A 120.8 . . ?
C59A C60A C61A 118.3(15) . . ?
C59A C60A H60A 120.8 . . ?
C60A C59A H59A 119.8 . . ?
C58A C59A C60A 120.4(14) . . ?
C58A C59A H59A 119.8 . . ?
C59A C58A H58A 119.5 . . ?
C57A C58A C59A 120.9(14) . . ?
C57A C58A H58A 119.5 . . ?
C62A C57A H57A 118.9 . . ?
C58A C57A C62A 122.2(14) . . ?
C58A C57A H57A 118.9 . . ?
H2CA O2C H2CB 104.6 . . ?
C109 N110 H110 118.9 . . ?
C111 N110 C109 122(2) . . ?
C111 N110 H110 118.9 . . ?
N44 C42 C39 117.2(5) . . ?
O43 C42 N44 123.0(6) . . ?
O43 C42 C39 119.8(6) . . ?
C105 C102 C103 109.1(4) . . ?
C104 C102 C105 107.1(5) . . ?
C104 C102 C103 110.7(5) . . ?
N101 C102 C105 110.8(5) . . ?
N101 C102 C103 110.8(5) . . ?
N101 C102 C104 108.3(4) . . ?
C102 C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
C102 C103 H10D 109.5 . . ?
H10B C103 H10C 109.5 . . ?
H10B C103 H10D 109.5 . . ?
H10C C103 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
C102 C104 H10G 109.5 . . ?
H10E C104 H10F 109.5 . . ?
H10E C104 H10G 109.5 . . ?
H10F C104 H10G 109.5 . . ?
C102 N101 H101 118.3 . . ?
C99 N101 C102 123.5(5) . . ?
C99 N101 H101 118.3 . . ?
N101 C99 C96 116.9(5) . . ?
O100 C99 C96 119.2(6) . . ?
O100 C99 N101 123.9(6) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
N44 C45 C48 110.2(4) . . ?
N44 C45 C47 110.5(5) . . ?
N44 C45 C46 108.2(4) . . ?
C48 C45 C47 109.7(4) . . ?
C46 C45 C48 106.9(5) . . ?
C46 C45 C47 111.2(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H1CA O1C H1CB 104.6 . . ?
H7BA O7B H7BB 109.4 . . ?
N116 C115 H115 107.1 . . ?
N116 C115 C114 110(2) . . ?
C114 C115 H115 107.1 . . ?
C1_6 C115 N116 112.7(19) . . ?
C1_6 C115 H115 107.1 . . ?
C1_6 C115 C114 113(2) . . ?
N107 C114 C115 104.9(17) . . ?
N107 C114 H114 106.3 . . ?
C115 C114 H114 106.3 . . ?
C1_7 C114 N107 118.9(18) . . ?
C1_7 C114 C115 113(2) . . ?
C1_7 C114 H114 106.3 . . ?
C2_1 C1_1 C51 120.4(5) . . ?
C2_1 C1_1 C14_1 119.0(5) . . ?
C14_1 C1_1 C51 120.5(5) . . ?
C1_1 C2_1 H2_1 119.7 . . ?
C3_1 C2_1 C1_1 120.6(5) . . ?
C3_1 C2_1 H2_1 119.7 . . ?
C2_1 C3_1 H3_1 118.8 . . ?
C4_1 C3_1 C2_1 122.5(6) . . ?
C4_1 C3_1 H3_1 118.8 . . ?
C3_1 C4_1 C5_1 123.2(6) . . ?
C3_1 C4_1 C15_1 117.6(5) . . ?
C15_1 C4_1 C5_1 119.2(6) . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C6_1 C5_1 C4_1 121.7(6) . . ?
C6_1 C5_1 H5_1 119.1 . . ?
C5_1 C6_1 H6_1 119.1 . . ?
C5_1 C6_1 C7_1 121.9(6) . . ?
C7_1 C6_1 H6_1 119.1 . . ?
C8_1 C7_1 C6_1 123.3(6) . . ?
C8_1 C7_1 C16_1 119.2(6) . . ?
C16_1 C7_1 C6_1 117.5(6) . . ?
C7_1 C8_1 H8_1 119.3 . . ?
C7_1 C8_1 C9_1 121.3(6) . . ?
C9_1 C8_1 H8_1 119.3 . . ?
C8_1 C9_1 H9_1 119.8 . . ?
C8_1 C9_1 C10_1 120.5(6) . . ?
C10_1 C9_1 H9_1 119.8 . . ?
C9_1 C10_1 H10_1 119.9 . . ?
C9_1 C10_1 C11_1 120.2(7) . . ?
C11_1 C10_1 H10_1 119.9 . . ?
C10_1 C11_1 C12_1 121.8(6) . . ?
C10_1 C11_1 C16_1 119.4(5) . . ?
C12_1 C11_1 C16_1 118.8(5) . . ?
C11_1 C12_1 H12_1 119.5 . . ?
C13_1 C12_1 C11_1 121.0(6) . . ?
C13_1 C12_1 H12_1 119.5 . . ?
C12_1 C13_1 H13_1 118.8 . . ?
C12_1 C13_1 C14_1 122.4(5) . . ?
C14_1 C13_1 H13_1 118.8 . . ?
C1_1 C14_1 C13_1 122.9(5) . . ?
C1_1 C14_1 C15_1 119.6(5) . . ?
C15_1 C14_1 C13_1 117.5(5) . . ?
C4_1 C15_1 C16_1 119.1(5) . . ?
C14_1 C15_1 C4_1 120.7(5) . . ?
C14_1 C15_1 C16_1 120.1(5) . . ?
C7_1 C16_1 C15_1 120.5(6) . . ?
C11_1 C16_1 C7_1 119.4(5) . . ?
C11_1 C16_1 C15_1 120.1(5) . . ?
C2_2 C1_2 C52 117.4(11) . . ?
C2_2 C1_2 C14_2 119.8(13) . . ?
C14_2 C1_2 C52 122.6(11) . . ?
C1_2 C2_2 H2_2 119.5 . . ?
C3_2 C2_2 C1_2 121.0(12) . . ?
C3_2 C2_2 H2_2 119.5 . . ?
C2_2 C3_2 H3_2 119.3 . . ?
C2_2 C3_2 C4_2 121.4(9) . . ?
C4_2 C3_2 H3_2 119.3 . . ?
C3_2 C4_2 C5_2 123.0(8) . . ?
C3_2 C4_2 C15_2 118.6(8) . . ?
C15_2 C4_2 C5_2 118.4(8) . . ?
C4_2 C5_2 H5_2 119.0 . . ?
C6_2 C5_2 C4_2 121.9(9) . . ?
C6_2 C5_2 H5_2 119.0 . . ?
C5_2 C6_2 H6_2 119.1 . . ?
C5_2 C6_2 C7_2 121.8(9) . . ?
C7_2 C6_2 H6_2 119.1 . . ?
C8_2 C7_2 C6_2 123.3(9) . . ?
C8_2 C7_2 C16_2 118.8(8) . . ?
C16_2 C7_2 C6_2 117.9(8) . . ?
C7_2 C8_2 H8_2 119.2 . . ?
C7_2 C8_2 C9_2 121.6(9) . . ?
C9_2 C8_2 H8_2 119.2 . . ?
C8_2 C9_2 H9_2 119.9 . . ?
C10_2 C9_2 C8_2 120.1(10) . . ?
C10_2 C9_2 H9_2 119.9 . . ?
C9_2 C10_2 H10_2 119.6 . . ?
C9_2 C10_2 C11_2 120.8(11) . . ?
C11_2 C10_2 H10_2 119.6 . . ?
C10_2 C11_2 C12_2 121.5(11) . . ?
C10_2 C11_2 C16_2 119.1(10) . . ?
C12_2 C11_2 C16_2 119.3(11) . . ?
C11_2 C12_2 H12_2 119.5 . . ?
C13_2 C12_2 C11_2 121.0(16) . . ?
C13_2 C12_2 H12_2 119.5 . . ?
C12_2 C13_2 H13_2 118.8 . . ?
C12_2 C13_2 C14_2 122.5(16) . . ?
C14_2 C13_2 H13_2 118.8 . . ?
C1_2 C14_2 C13_2 124.3(12) . . ?
C1_2 C14_2 C15_2 118.4(11) . . ?
C15_2 C14_2 C13_2 117.3(12) . . ?
C4_2 C15_2 C16_2 119.2(8) . . ?
C14_2 C15_2 C4_2 120.7(9) . . ?
C14_2 C15_2 C16_2 120.1(9) . . ?
C7_2 C16_2 C15_2 120.8(8) . . ?
C11_2 C16_2 C7_2 119.5(8) . . ?
C11_2 C16_2 C15_2 119.7(8) . . ?
C2_3 C1_3 C108 120.3(12) . . ?
C2_3 C1_3 C14_3 119.2(12) . . ?
C14_3 C1_3 C108 120.3(12) . . ?
C1_3 C2_3 H2_3 119.1 . . ?
C3_3 C2_3 C1_3 121.9(13) . . ?
C3_3 C2_3 H2_3 119.1 . . ?
C2_3 C3_3 H3_3 119.6 . . ?
C4_3 C3_3 C2_3 120.8(11) . . ?
C4_3 C3_3 H3_3 119.6 . . ?
C3_3 C4_3 C5_3 122.5(10) . . ?
C3_3 C4_3 C15_3 119.5(9) . . ?
C15_3 C4_3 C5_3 118.0(9) . . ?
C4_3 C5_3 H5_3 119.5 . . ?
C6_3 C5_3 C4_3 120.9(10) . . ?
C6_3 C5_3 H5_3 119.5 . . ?
C5_3 C6_3 H6_3 119.0 . . ?
C5_3 C6_3 C7_3 122.0(9) . . ?
C7_3 C6_3 H6_3 119.0 . . ?
C6_3 C7_3 C16_3 118.9(8) . . ?
C8_3 C7_3 C6_3 122.3(9) . . ?
C8_3 C7_3 C16_3 118.8(9) . . ?
C7_3 C8_3 H8_3 119.6 . . ?
C9_3 C8_3 C7_3 120.8(9) . . ?
C9_3 C8_3 H8_3 119.6 . . ?
C8_3 C9_3 H9_3 119.6 . . ?
C8_3 C9_3 C10_3 120.8(9) . . ?
C10_3 C9_3 H9_3 119.6 . . ?
C9_3 C10_3 H10_3 119.4 . . ?
C9_3 C10_3 C11_3 121.2(10) . . ?
C11_3 C10_3 H10_3 119.4 . . ?
C10_3 C11_3 C12_3 123.2(11) . . ?
C10_3 C11_3 C16_3 117.9(10) . . ?
C12_3 C11_3 C16_3 118.8(9) . . ?
C11_3 C12_3 H12_3 119.6 . . ?
C13_3 C12_3 C11_3 120.9(12) . . ?
C13_3 C12_3 H12_3 119.6 . . ?
C12_3 C13_3 H13_3 118.7 . . ?
C12_3 C13_3 C14_3 122.5(13) . . ?
C14_3 C13_3 H13_3 118.7 . . ?
C1_3 C14_3 C13_3 123.5(11) . . ?
C1_3 C14_3 C15_3 118.7(11) . . ?
C13_3 C14_3 C15_3 117.7(10) . . ?
C4_3 C15_3 C14_3 119.8(9) . . ?
C16_3 C15_3 C4_3 121.0(9) . . ?
C16_3 C15_3 C14_3 119.2(9) . . ?
C11_3 C16_3 C7_3 120.3(8) . . ?
C15_3 C16_3 C7_3 119.0(8) . . ?
C15_3 C16_3 C11_3 120.7(8) . . ?
C2_4 C1_4 C109 118.4(12) . . ?
C2_4 C1_4 C14_4 118.6(11) . . ?
C14_4 C1_4 C109 122.9(12) . . ?
C1_4 C2_4 H2_4 119.0 . . ?
C3_4 C2_4 C1_4 121.9(12) . . ?
C3_4 C2_4 H2_4 119.0 . . ?
C2_4 C3_4 H3_4 119.5 . . ?
C2_4 C3_4 C4_4 120.9(12) . . ?
C4_4 C3_4 H3_4 119.5 . . ?
C3_4 C4_4 C5_4 122.6(11) . . ?
C3_4 C4_4 C15_4 118.8(11) . . ?
C15_4 C4_4 C5_4 118.6(10) . . ?
C4_4 C5_4 H5_4 118.8 . . ?
C6_4 C5_4 C4_4 122.4(12) . . ?
C6_4 C5_4 H5_4 118.8 . . ?
C5_4 C6_4 H6_4 119.5 . . ?
C5_4 C6_4 C7_4 121.0(12) . . ?
C7_4 C6_4 H6_4 119.5 . . ?
C8_4 C7_4 C6_4 122.4(12) . . ?
C8_4 C7_4 C16_4 119.9(11) . . ?
C16_4 C7_4 C6_4 117.7(11) . . ?
C7_4 C8_4 H8_4 119.5 . . ?
C9_4 C8_4 C7_4 120.9(12) . . ?
C9_4 C8_4 H8_4 119.5 . . ?
C8_4 C9_4 H9_4 120.1 . . ?
C10_4 C9_4 C8_4 119.8(12) . . ?
C10_4 C9_4 H9_4 120.1 . . ?
C9_4 C10_4 H10_4 119.1 . . ?
C9_4 C10_4 C11_4 121.7(12) . . ?
C11_4 C10_4 H10_4 119.1 . . ?
C10_4 C11_4 C12_4 122.7(11) . . ?
C10_4 C11_4 C16_4 118.5(11) . . ?
C12_4 C11_4 C16_4 118.8(11) . . ?
C11_4 C12_4 H12_4 119.0 . . ?
C13_4 C12_4 C11_4 122.1(12) . . ?
C13_4 C12_4 H12_4 119.0 . . ?
C12_4 C13_4 H13_4 119.3 . . ?
C12_4 C13_4 C14_4 121.4(11) . . ?
C14_4 C13_4 H13_4 119.3 . . ?
C1_4 C14_4 C13_4 123.5(11) . . ?
C1_4 C14_4 C15_4 119.0(10) . . ?
C15_4 C14_4 C13_4 117.5(10) . . ?
C4_4 C15_4 C14_4 120.5(10) . . ?
C4_4 C15_4 C16_4 118.6(10) . . ?
C14_4 C15_4 C16_4 120.9(10) . . ?
C7_4 C16_4 C11_4 119.1(10) . . ?
C7_4 C16_4 C15_4 121.5(10) . . ?
C15_4 C16_4 C11_4 119.2(10) . . ?
C2_5 C1_5 C52 122.0(14) . . ?
C2_5 C1_5 C14_5 118.3(16) . . ?
C14_5 C1_5 C52 119.7(13) . . ?
C1_5 C2_5 H2_5 119.5 . . ?
C3_5 C2_5 C1_5 121.0(15) . . ?
C3_5 C2_5 H2_5 119.5 . . ?
C2_5 C3_5 H3_5 119.0 . . ?
C4_5 C3_5 C2_5 122.0(12) . . ?
C4_5 C3_5 H3_5 119.0 . . ?
C3_5 C4_5 C5_5 122.2(11) . . ?
C3_5 C4_5 C15_5 117.9(10) . . ?
C15_5 C4_5 C5_5 119.9(11) . . ?
C4_5 C5_5 H5_5 119.5 . . ?
C6_5 C5_5 C4_5 120.9(12) . . ?
C6_5 C5_5 H5_5 119.5 . . ?
C5_5 C6_5 H6_5 119.2 . . ?
C5_5 C6_5 C7_5 121.7(13) . . ?
C7_5 C6_5 H6_5 119.2 . . ?
C8_5 C7_5 C6_5 122.1(12) . . ?
C8_5 C7_5 C16_5 119.8(11) . . ?
C16_5 C7_5 C6_5 118.1(11) . . ?
C7_5 C8_5 H8_5 120.5 . . ?
C9_5 C8_5 C7_5 119.0(12) . . ?
C9_5 C8_5 H8_5 120.5 . . ?
C8_5 C9_5 H9_5 118.7 . . ?
C8_5 C9_5 C10_5 122.5(13) . . ?
C10_5 C9_5 H9_5 118.7 . . ?
C9_5 C10_5 H10_5 119.7 . . ?
C9_5 C10_5 C11_5 120.7(15) . . ?
C11_5 C10_5 H10_5 119.7 . . ?
C10_5 C11_5 C12_5 124.2(14) . . ?
C10_5 C11_5 C16_5 117.3(13) . . ?
C12_5 C11_5 C16_5 118.4(14) . . ?
C11_5 C12_5 H12_5 118.2 . . ?
C13_5 C12_5 C11_5 123.5(18) . . ?
C13_5 C12_5 H12_5 118.2 . . ?
C12_5 C13_5 H13_5 120.2 . . ?
C12_5 C13_5 C14_5 119.5(18) . . ?
C14_5 C13_5 H13_5 120.2 . . ?
C1_5 C14_5 C13_5 122.1(14) . . ?
C1_5 C14_5 C15_5 119.5(14) . . ?
C15_5 C14_5 C13_5 118.4(14) . . ?
C4_5 C15_5 C14_5 120.2(11) . . ?
C4_5 C15_5 C16_5 118.3(10) . . ?
C14_5 C15_5 C16_5 121.3(11) . . ?
C7_5 C16_5 C11_5 120.6(11) . . ?
C7_5 C16_5 C15_5 120.9(10) . . ?
C11_5 C16_5 C15_5 118.2(11) . . ?
C2_6 C1_6 C115 121.8(16) . . ?
C2_6 C1_6 C14_6 118.1(16) . . ?
C14_6 C1_6 C115 120.0(16) . . ?
C1_6 C2_6 H2_6 119.1 . . ?
C3_6 C2_6 C1_6 121.8(16) . . ?
C3_6 C2_6 H2_6 119.1 . . ?
C2_6 C3_6 H3_6 119.2 . . ?
C2_6 C3_6 C4_6 121.6(16) . . ?
C4_6 C3_6 H3_6 119.2 . . ?
C3_6 C4_6 C5_6 123.4(15) . . ?
C3_6 C4_6 C15_6 118.4(15) . . ?
C15_6 C4_6 C5_6 118.1(14) . . ?
C4_6 C5_6 H5_6 118.6 . . ?
C6_6 C5_6 C4_6 122.8(16) . . ?
C6_6 C5_6 H5_6 118.6 . . ?
C5_6 C6_6 H6_6 119.5 . . ?
C5_6 C6_6 C7_6 121.0(16) . . ?
C7_6 C6_6 H6_6 119.5 . . ?
C8_6 C7_6 C6_6 122.6(15) . . ?
C8_6 C7_6 C16_6 119.9(14) . . ?
C16_6 C7_6 C6_6 117.5(14) . . ?
C7_6 C8_6 H8_6 120.1 . . ?
C7_6 C8_6 C9_6 119.8(16) . . ?
C9_6 C8_6 H8_6 120.1 . . ?
C8_6 C9_6 H9_6 119.7 . . ?
C10_6 C9_6 C8_6 120.5(16) . . ?
C10_6 C9_6 H9_6 119.7 . . ?
C9_6 C10_6 H10_6 119.1 . . ?
C9_6 C10_6 C11_6 121.8(16) . . ?
C11_6 C10_6 H10_6 119.1 . . ?
C10_6 C11_6 C12_6 123.3(14) . . ?
C10_6 C11_6 C16_6 118.5(14) . . ?
C12_6 C11_6 C16_6 118.1(13) . . ?
C11_6 C12_6 H12_6 118.7 . . ?
C13_6 C12_6 C11_6 122.6(15) . . ?
C13_6 C12_6 H12_6 118.7 . . ?
C12_6 C13_6 H13_6 119.7 . . ?
C12_6 C13_6 C14_6 120.6(15) . . ?
C14_6 C13_6 H13_6 119.7 . . ?
C1_6 C14_6 C13_6 122.0(15) . . ?
C1_6 C14_6 C15_6 119.5(13) . . ?
C15_6 C14_6 C13_6 118.4(14) . . ?
C4_6 C15_6 C16_6 119.5(13) . . ?
C14_6 C15_6 C4_6 120.0(13) . . ?
C14_6 C15_6 C16_6 120.5(13) . . ?
C7_6 C16_6 C11_6 119.3(13) . . ?
C7_6 C16_6 C15_6 121.1(13) . . ?
C15_6 C16_6 C11_6 119.6(13) . . ?
C2_7 C1_7 C114 121.8(16) . . ?
C2_7 C1_7 C14_7 118.9(15) . . ?
C14_7 C1_7 C114 119.3(16) . . ?
C1_7 C2_7 H2_7 119.4 . . ?
C3_7 C2_7 C1_7 121.3(16) . . ?
C3_7 C2_7 H2_7 119.4 . . ?
C2_7 C3_7 H3_7 118.7 . . ?
C4_7 C3_7 C2_7 122.6(15) . . ?
C4_7 C3_7 H3_7 118.7 . . ?
C3_7 C4_7 C5_7 124.0(12) . . ?
C3_7 C4_7 C15_7 117.1(11) . . ?
C15_7 C4_7 C5_7 118.9(11) . . ?
C4_7 C5_7 H5_7 119.6 . . ?
C6_7 C5_7 C4_7 120.9(13) . . ?
C6_7 C5_7 H5_7 119.6 . . ?
C5_7 C6_7 H6_7 118.6 . . ?
C5_7 C6_7 C7_7 122.9(12) . . ?
C7_7 C6_7 H6_7 118.6 . . ?
C6_7 C7_7 C16_7 117.5(10) . . ?
C8_7 C7_7 C6_7 124.2(12) . . ?
C8_7 C7_7 C16_7 118.3(11) . . ?
C7_7 C8_7 H8_7 118.6 . . ?
C9_7 C8_7 C7_7 122.8(12) . . ?
C9_7 C8_7 H8_7 118.6 . . ?
C8_7 C9_7 H9_7 120.0 . . ?
C8_7 C9_7 C10_7 119.9(12) . . ?
C10_7 C9_7 H9_7 120.0 . . ?
C9_7 C10_7 H10_7 119.8 . . ?
C9_7 C10_7 C11_7 120.4(13) . . ?
C11_7 C10_7 H10_7 119.8 . . ?
C10_7 C11_7 C12_7 122.1(13) . . ?
C10_7 C11_7 C16_7 119.3(11) . . ?
C16_7 C11_7 C12_7 118.3(11) . . ?
C11_7 C12_7 H12_7 119.5 . . ?
C13_7 C12_7 C11_7 121.1(15) . . ?
C13_7 C12_7 H12_7 119.5 . . ?
C12_7 C13_7 H13_7 119.1 . . ?
C12_7 C13_7 C14_7 121.7(15) . . ?
C14_7 C13_7 H13_7 119.1 . . ?
C1_7 C14_7 C13_7 122.3(13) . . ?
C1_7 C14_7 C15_7 119.0(12) . . ?
C13_7 C14_7 C15_7 118.7(12) . . ?
C4_7 C15_7 C14_7 121.0(10) . . ?
C4_7 C15_7 C16_7 120.0(11) . . ?
C16_7 C15_7 C14_7 118.9(11) . . ?
C11_7 C16_7 C7_7 119.2(10) . . ?
C11_7 C16_7 C15_7 121.0(10) . . ?
C15_7 C16_7 C7_7 119.8(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.282 0.500 441.0 5.1 ?
2 0.272 0.095 0.164 37.3 0.0 ?
3 0.728 0.595 0.836 37.3 0.0 ?

_olex2_diffrn_ambient_temperature_device 'Cryostream 700'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.844
####################################################################### 
# 
# 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_s5190l
_database_code_depnum_ccdc_archive 'CCDC 1843682'
_audit_update_record             
;
2018-05-16 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H69 N7 O8, 1.79(C H4 O), 0.6(H2 O)'
_chemical_formula_sum            'C70.79 H77.17 N7 O10.40'
_chemical_formula_weight         1192.41
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H6 N6 O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   22.0413(3)
_cell_length_b                   23.2593(4)
_cell_length_c                   25.4959(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13070.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26172
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      65.1580
_cell_measurement_theta_min      2.5580
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5073
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            138717
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.411
_diffrn_reflns_theta_min         2.571
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  71.00   1.00    1.00    --    0.00  43.00 -90.00   93
  2  ω    -87.00 -30.00   1.00    1.00    --    0.00  43.00 -90.00   57
  3  ω     35.00  61.00   1.00    1.00    --    0.00  60.00 -30.00   26
  4  ω    -30.00   0.00   1.00    1.00    --    0.00  60.00 -30.00   30
  5  ω     85.00 112.00   1.00    2.00    --   55.00  60.00 120.00   27
  6  ω     82.00 143.00   1.00    2.00    --   55.00  60.00  60.00   61
  7  ω     -7.00  49.00   1.00    2.00    --   55.00  60.00 120.00   56
  8  ω    -27.00 139.00   1.00    2.00    --   55.00  60.00   0.00  166
  9  ω      7.00  45.00   1.00    2.00    --   55.00  60.00  60.00   38
 10  ω     -5.00 119.00   1.00    2.00    --   55.00  57.00-150.00  124
 11  ω    -24.00 137.00   1.00    2.00    --   55.00  60.00 -60.00  161
 12  ω    -33.00 143.00   1.00    2.00    --   55.00  60.00-180.00  176
 13  ω     21.00 139.00   1.00    3.00    --  110.00  60.00-150.00  118
 14  ω     22.00 116.00   1.00    3.00    --  110.00  60.00-120.00   94
 15  ω    141.00 168.00   1.00    3.00    --  110.00  60.00  90.00   27
 16  ω     22.00 198.00   1.00    3.00    --  110.00  60.00-180.00  176
 17  ω     22.00 199.00   1.00    3.00    --  110.00  60.00 150.00  177
 18  ω     27.00 135.00   1.00    3.00    --  110.00  60.00  90.00  108
 19  ω     24.00 113.00   1.00    3.00    --  110.00  60.00 -90.00   89
 20  ω     22.00 166.00   1.00    3.00    --  110.00  60.00 120.00  144
 21  ω    139.00 164.00   1.00    3.00    --  110.00  60.00 -30.00   25
 22  ω     21.00 160.00   1.00    3.00    --  110.00  60.00  30.00  139
 23  ω     25.00 117.00   1.00    3.00    --  110.00  60.00 -60.00   92
 24  ω    136.00 177.00   1.00    3.00    --  110.00  60.00 -60.00   41
 25  ω     23.00 114.00   1.00    3.00    --  110.00  60.00 -30.00   91
 26  ω     24.00 165.00   1.00    3.00    --  110.00  60.00  60.00  141
 27  ω    167.00 199.00   1.00    3.00    --  110.00  60.00-150.00   32
 28  ω    134.00 198.00   1.00    3.00    --  110.00  60.00-120.00   64
 29  ω     24.00 159.00   1.00    3.00    --  110.00  60.00   0.00  135
 30  ω    145.00 171.00   1.00    3.00    --  110.00  60.00 -90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0498988000
_diffrn_orient_matrix_UB_12      0.0057608000
_diffrn_orient_matrix_UB_13      0.0420050000
_diffrn_orient_matrix_UB_21      -0.0489380000
_diffrn_orient_matrix_UB_22      0.0042079000
_diffrn_orient_matrix_UB_23      0.0429452000
_diffrn_orient_matrix_UB_31      0.0011979000
_diffrn_orient_matrix_UB_32      -0.0658612000
_diffrn_orient_matrix_UB_33      0.0063431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                20409
_reflns_number_total             25055
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 7993 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2048
_refine_ls_number_reflns         25055
_refine_ls_number_restraints     2552
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1203P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1757
_refine_special_details          
'Highly disordered methanol and water occupy the solvent voids. These have been refined as best as possible given the disorder.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C111-C106 \\sim C6-C1
 with sigma of 0.02
 C111-C110 \\sim C6-C5
 with sigma of 0.02
 C105-C106 \\sim C105-C1
 with sigma of 0.02
 C106-C107 \\sim C1-C2
 with sigma of 0.02
 C110-C109 \\sim C5-C4
 with sigma of 0.02
 C109-C108 \\sim C4-C3
 with sigma of 0.02
 C107-C108 \\sim C2-C3
 with sigma of 0.02
 C111-C105 \\sim C6-C105
 with sigma of 0.04
 C111-C109 \\sim C6-C4
 with sigma of 0.04
 C111-C107 \\sim C6-C2
 with sigma of 0.04
 C105-C107 \\sim C105-C2
 with sigma of 0.04
 C106-C110 \\sim C1-C5
 with sigma of 0.04
 C106-C108 \\sim C1-C3
 with sigma of 0.04
 C110-C108 \\sim C5-C3
 with sigma of 0.04
 C109-C107 \\sim C4-C2
 with sigma of 0.04
 C117-C122 \\sim C112-C8
 with sigma of 0.02
 C117-C118 \\sim C112-C10
 with sigma of 0.02
 C122-C121 \\sim C8-C9
 with sigma of 0.02
 C120-C121 \\sim C115-C9
 with sigma of 0.02
 C120-C119 \\sim C115-C114
 with sigma of 0.02
 C118-C119 \\sim C10-C114
 with sigma of 0.02
 C117-C121 \\sim C112-C9
 with sigma of 0.04
 C117-C119 \\sim C112-C114
 with sigma of 0.04
 C122-C120 \\sim C8-C115
 with sigma of 0.04
 C122-C118 \\sim C8-C10
 with sigma of 0.04
 C120-C118 \\sim C115-C10
 with sigma of 0.04
 C121-C119 \\sim C9-C114
 with sigma of 0.04
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 C63-C68 \\sim C63A-C68A
 with sigma of 0.02
 C64-C65 \\sim C64A-C65A
 with sigma of 0.02
 C67-C66 \\sim C67A-C66A
 with sigma of 0.02
 C67-C68 \\sim C67A-C68A
 with sigma of 0.02
 C66-C65 \\sim C66A-C65A
 with sigma of 0.02
 O61-C63 \\sim O61-C63A
 with sigma of 0.04
 C63-C67 \\sim C63A-C67A
 with sigma of 0.04
 C63-C65 \\sim C63A-C65A
 with sigma of 0.04
 C64-C66 \\sim C64A-C66A
 with sigma of 0.04
 C64-C68 \\sim C64A-C68A
 with sigma of 0.04
 C67-C65 \\sim C67A-C65A
 with sigma of 0.04
 C66-C68 \\sim C66A-C68A
 with sigma of 0.04
 C50-C51 \\sim C50-C51A
 with sigma of 0.02
 C54-C53 \\sim C54A-C53A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C52-C57 \\sim C52A-C57A
 with sigma of 0.02
 C57-C56 \\sim C57A-C56A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C50-C52 \\sim C50-C52A
 with sigma of 0.04
 C54-C52 \\sim C54A-C52A
 with sigma of 0.04
 C54-C56 \\sim C54A-C56A
 with sigma of 0.04
 C53-C51 \\sim C53A-C51A
 with sigma of 0.04
 C53-C57 \\sim C53A-C57A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C51-C57 \\sim C51A-C57A
 with sigma of 0.04
 C52-C56 \\sim C52A-C56A
 with sigma of 0.04
 C57-C55 \\sim C57A-C55A
 with sigma of 0.04
 C116-C117 \\sim C116-C112
 with sigma of 0.02
 C116-C122 \\sim C116-C8
 with sigma of 0.04
 C116-C118 \\sim C116-C10
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C54 \\sim C53 \\sim C51 \\sim C52 \\sim C111 \\sim C63 \\sim C57 \\sim C55
\\sim C106 \\sim C116 \\sim C56 \\sim C117 \\sim C64 \\sim C67 \\sim C66 \\sim
C65 \\sim C122 \\sim C68 \\sim C110 \\sim C120 \\sim C118 \\sim C121 \\sim C109
\\sim C107 \\sim C108 \\sim C119 \\sim O5B \\sim C7B \\sim O13B \\sim O3B \\sim
C4B \\sim C1_5 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim C5_5 \\sim C6_5 \\sim
C7_5 \\sim C8_5 \\sim C9_5 \\sim C10_5 \\sim C11_5 \\sim C12_5 \\sim C13_5
\\sim C14_5 \\sim C15_5 \\sim C16_5 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim
C5 \\sim C6 \\sim C112 \\sim C8 \\sim C9 \\sim C115 \\sim C114 \\sim C10 \\sim
C63A \\sim C68A \\sim C66A \\sim C67A \\sim C65A \\sim C64A \\sim C12B \\sim
C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim
C1_6 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim C5_6 \\sim C6_6 \\sim C7_6 \\sim
C8_6 \\sim C9_6 \\sim C10_6 \\sim C11_6 \\sim C12_6 \\sim C13_6 \\sim C14_6
\\sim C15_6 \\sim C16_6: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O13B \\sim C14B \\sim O11B \\sim C12B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O17B \\sim C16B \\sim O15B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O9B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O8B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C54, C53, C51, C52, C111, C63, C57, C55, C106, C116, C56, C117, C64, C67, C66,
  C65, C122, C68, C110, C120, C118, C121, C109, C107, C108, C119, O5B, C7B,
 O13B, O3B, C4B, C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5, C10_5,
 C11_5, C12_5, C13_5, C14_5, C15_5, C16_5, C1, C2, C3, C4, C5, C6, C112, C8, C9,
  C115, C114, C10, C63A, C68A, C66A, C67A, C65A, C64A, C12B, C51A, C52A, C53A,
 C54A, C55A, C56A, C57A, C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6,
 C10_6, C11_6, C12_6, C13_6, C14_6, C15_6, C16_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12B, O11B, O13B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5, C10_5, C11_5, C12_5,
C13_5, C14_5, C15_5, C16_5}
{C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6, C10_6, C11_6, C12_6,
C13_6, C14_6, C15_6, C16_6}
{C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7, C8_7, C9_7, C10_7, C11_7, C12_7,
C13_7, C14_7, C15_7, C16_7}
{C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C8_8, C9_8, C10_8, C11_8, C12_8,
C13_8, C14_8, C15_8, C16_8}
as
{C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4, C12_4,
C13_4, C14_4, C15_4, C16_4} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Sof(H50A)=Sof(H10C)=Sof(H10D)=Sof(H76A)=Sof(H62C)=Sof(H62D)=Sof(H11C)=
 Sof(H11D)=Sof(O5B)=Sof(H5B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C1)=
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6)=Sof(C112)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C115)=Sof(H115)=
 Sof(C114)=Sof(H114)=Sof(C10)=Sof(H10)=Sof(C63A)=Sof(C68A)=Sof(H68A)=Sof(C66A)=
 Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(C65A)=Sof(H65A)=Sof(C64A)=Sof(H64A)=
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C51A)=Sof(H51C)=Sof(H51D)=
 Sof(C52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=
 Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(O11B)=Sof(H11E)=Sof(O17B)=
 Sof(H17D)=Sof(H17E)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=1-FVAR(1)
 Sof(O10B)=Sof(H10H)=Sof(H10I)=0.5*(1-FVAR(2))
 Sof(O8B)=Sof(H8BA)=Sof(H8BB)=Sof(O9B)=Sof(H9BA)=Sof(H9BB)=0.5*FVAR(2)
 Sof(H50)=Sof(C54)=Sof(H54)=Sof(C53)=Sof(H53)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(C52)=Sof(C111)=Sof(H111)=Sof(C63)=Sof(H10A)=Sof(H10B)=Sof(H76)=Sof(H62A)=
 Sof(H62B)=Sof(C57)=Sof(H57)=Sof(C55)=Sof(H55)=Sof(C106)=Sof(H11A)=Sof(H11B)=
 Sof(C56)=Sof(H56)=Sof(C117)=Sof(C64)=Sof(H64)=Sof(C67)=Sof(H67)=Sof(C66)=
 Sof(H66)=Sof(C65)=Sof(H65)=Sof(O15B)=Sof(H15B)=Sof(C122)=Sof(H122)=Sof(C68)=
 Sof(H68)=Sof(C110)=Sof(H110)=Sof(C120)=Sof(H120)=Sof(C118)=Sof(H118)=Sof(C121)=
 Sof(H121)=Sof(C109)=Sof(H109)=Sof(C107)=Sof(H107)=Sof(C108)=Sof(H108)=
 Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C119)=Sof(H119)=Sof(O13B)=
 Sof(H13B)=Sof(O3B)=Sof(H3B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C14B)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=FVAR(1)
7.a Riding coordinates:
 O1B(H1B), O5B(H5B), O13B(H13B), O3B(H3B), O8B(H8BA,H8BB), O9B(H9BA,H9BB),
 O10B(H10H,H10I), O17B(H17D,H17E)
7.b Ternary CH refined with riding coordinates:
 C50(H50), C50(H50A), C22(H22), C21(H21), C75(H75), C104(H104), C76(H76),
 C76(H76A)
7.c Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C105(H10A,H10B), C105(H10C,H10D), C62(H62A,H62B), C62(H62C,
 H62D), C116(H11A,H11B), C116(H11C,H11D), C51A(H51C,H51D)
7.d Aromatic/amide H refined with riding coordinates:
 N29(H29), N77(H77), N47(H47), N58(H58), N20(H20), N101(H101), N41(H41),
 N112(H112), N35(H35), N23(H23), N89(H89), N95(H95), N74(H74), N83(H83),
 C54(H54), C53(H53), C111(H111), C57(H57), C55(H55), C56(H56), C64(H64),
 C67(H67), C66(H66), C65(H65), C122(H122), C68(H68), C110(H110), C120(H120),
 C118(H118), C121(H121), C109(H109), C107(H107), C108(H108), C119(H119), C2(H2),
  C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C115(H115), C114(H114),
 C10(H10), C68A(H68A), C66A(H66A), C67A(H67A), C65A(H65A), C64A(H64A),
 C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A), C1(H1), C2(H2),
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C1(H1), C2(H2),
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C2(H2), C3(H3),
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C1(H1), C2(H2),
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C15(H15), C16(H16), C1(H1), C2(H2),
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C15(H15), C16(H16)
7.e Idealised Me refined with riding coordinates:
 C2B(H2BA,H2BB,H2BC), C7B(H7BA,H7BB,H7BC), C4B(H4BA,H4BB,H4BC), C12B(H12A,H12B,
 H12C), C14B(H14A,H14B,H14C)
7.f Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C39(H39A,H39B,H39C), C45(H45A,H45B,H45C), C93(H93A,H93B,
 H93C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C81(H81A,H81B,H81C), C87(H87A,
 H87B,H87C), C82(H82A,H82B,H82C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C),
 C17(H17A,H17B,H17C), C100(H10E,H10F,H10G), C71(H71A,H71B,H71C), C46(H46A,H46B,
 H46C), C88(H88A,H88B,H88C), C94(H94A,H94B,H94C), C99(H99A,H99B,H99C),
 C16B(H16A,H16B,H16C)
7.g Idealised tetrahedral OH refined as rotating group:
 O15B(H15B), O11B(H11E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O37 O 0.78051(11) 0.58456(12) 0.21364(10) 0.0467(6) Uani 1 1 d . . . . .
O103 O 0.80048(13) 1.12118(13) 0.41056(13) 0.0601(7) Uani 1 1 d . . . . .
O97 O 0.77952(13) 0.97971(12) 0.33727(14) 0.0614(8) Uani 1 1 d . . . . .
O31 O 0.88127(13) 0.71896(12) 0.21982(12) 0.0562(7) Uani 1 1 d . . . . .
O49 O 0.71921(14) 0.65804(13) 0.39468(11) 0.0567(7) Uani 1 1 d . . . . .
N29 N 0.88398(13) 0.64058(14) 0.27185(13) 0.0456(7) Uani 1 1 d . . . . .
H29 H 0.864531 0.620057 0.294316 0.055 Uiso 1 1 calc R . . . .
N77 N 0.61296(15) 0.87578(14) 0.35286(15) 0.0531(8) Uani 1 1 d . . . . .
H77 H 0.625755 0.909760 0.345472 0.064 Uiso 1 1 calc R . . . .
O43 O 0.83238(13) 0.54859(15) 0.33542(12) 0.0606(7) Uani 1 1 d . . . . .
N47 N 0.73404(14) 0.57906(14) 0.44515(12) 0.0466(7) Uani 1 1 d . . . . .
H47 H 0.718384 0.556685 0.468340 0.056 Uiso 1 1 calc R . . . .
N58 N 0.60072(17) 0.66551(16) 0.43235(15) 0.0588(8) Uani 1 1 d . . . . .
H58 H 0.592592 0.701675 0.432323 0.071 Uiso 1 1 calc R . . . .
N20 N 0.81707(13) 0.52996(13) 0.11510(12) 0.0436(6) Uani 1 1 d . . . . .
H20 H 0.805598 0.541992 0.145410 0.052 Uiso 1 1 calc R . . . .
N101 N 0.87710(14) 1.10194(14) 0.35399(15) 0.0519(8) Uani 1 1 d . . . . .
H101 H 0.906245 1.116539 0.335947 0.062 Uiso 1 1 calc R . . . .
O114 O 0.80446(12) 1.19699(13) 0.29053(14) 0.0603(7) Uani 1 1 d . . . . .
N41 N 0.73084(14) 0.54583(15) 0.34104(13) 0.0506(7) Uani 1 1 d . . . . .
H41 H 0.699706 0.543692 0.361274 0.061 Uiso 1 1 calc R . . . .
C24 C 0.95530(15) 0.61860(16) 0.20021(15) 0.0440(8) Uani 1 1 d . . . . .
O19 O 0.78925(15) 0.49239(14) 0.03751(12) 0.0614(7) Uani 1 1 d . . . . .
C80 C 0.69310(18) 0.87729(16) 0.41892(16) 0.0496(8) Uani 1 1 d . . . . .
N112 N 0.88902(16) 1.22045(15) 0.33643(16) 0.0581(8) Uani 1 1 d . . . . .
H112 H 0.925751 1.232839 0.335123 0.070 Uiso 1 1 calc R . . . .
N35 N 0.75992(13) 0.64155(13) 0.28316(12) 0.0444(6) Uani 1 1 d . . . . .
H35 H 0.743836 0.642863 0.313870 0.053 Uiso 1 1 calc R . . . .
N23 N 0.90832(13) 0.59676(13) 0.17317(12) 0.0430(6) Uani 1 1 d . . . . .
H23 H 0.875088 0.589081 0.189393 0.052 Uiso 1 1 calc R . . . .
O25 O 1.00419(11) 0.62909(14) 0.17936(13) 0.0593(7) Uani 1 1 d . . . . .
C50 C 0.64907(19) 0.64336(17) 0.46554(16) 0.0509(9) Uani 1 1 d D . . . .
H50 H 0.635038 0.609963 0.485590 0.061 Uiso 0.583(4) 1 calc R . P A 1
H50A H 0.634422 0.608336 0.482751 0.061 Uiso 0.417(4) 1 calc R . P A 2
O91 O 0.62719(12) 1.00547(13) 0.32669(14) 0.0595(7) Uani 1 1 d . . . . .
N89 N 0.68472(15) 1.05452(14) 0.38432(15) 0.0540(8) Uani 1 1 d . . . . .
H89 H 0.715600 1.076705 0.388275 0.065 Uiso 1 1 calc R . . . .
C22 C 0.91234(16) 0.58585(15) 0.11733(15) 0.0431(7) Uani 1 1 d . . . . .
H22 H 0.955497 0.581491 0.108996 0.052 Uiso 1 1 calc R . . . .
O79 O 0.62142(15) 0.80018(13) 0.40847(16) 0.0689(9) Uani 1 1 d . . . . .
C78 C 0.63777(18) 0.84819(17) 0.39362(18) 0.0528(9) Uani 1 1 d . . . . .
O85 O 0.60215(15) 0.94878(14) 0.45855(15) 0.0708(9) Uani 1 1 d . . . . .
C36 C 0.75752(16) 0.59141(17) 0.25731(14) 0.0446(8) Uani 1 1 d . . . . .
N95 N 0.77098(14) 1.07060(14) 0.30730(15) 0.0519(8) Uani 1 1 d . . . . .
H95 H 0.789094 1.102768 0.301715 0.062 Uiso 1 1 calc R . . . .
C102 C 0.84440(17) 1.13720(18) 0.38422(17) 0.0514(9) Uani 1 1 d . . . . .
C44 C 0.79228(17) 0.56288(19) 0.42129(16) 0.0509(8) Uani 1 1 d . . . . .
N74 N 0.49100(17) 0.90720(18) 0.36814(18) 0.0654(10) Uani 1 1 d . . . . .
H74 H 0.498601 0.883533 0.393210 0.078 Uiso 1 1 calc R . . . .
N83 N 0.68966(15) 0.93965(14) 0.41392(14) 0.0508(7) Uani 1 1 d . . . . .
H83 H 0.717759 0.957148 0.396804 0.061 Uiso 1 1 calc R . . . .
C21 C 0.88126(16) 0.52916(15) 0.10227(14) 0.0435(7) Uani 1 1 d . . . . .
H21 H 0.884174 0.525756 0.064046 0.052 Uiso 1 1 calc R . . . .
C30 C 0.85548(17) 0.68533(17) 0.24936(15) 0.0467(8) Uani 1 1 d . . . . .
C27 C 0.95993(18) 0.5665(2) 0.28450(18) 0.0586(10) Uani 1 1 d . . . . .
H27A H 0.954278 0.568961 0.321771 0.088 Uiso 1 1 calc GR . . . .
H27B H 1.000966 0.555313 0.277088 0.088 Uiso 1 1 calc GR . . . .
H27C H 0.932561 0.538438 0.270266 0.088 Uiso 1 1 calc GR . . . .
C75 C 0.51084(18) 0.89226(18) 0.31567(19) 0.0561(10) Uani 1 1 d . . . . .
H75 H 0.524104 0.927333 0.297722 0.067 Uiso 1 1 calc R . . . .
O73 O 0.44771(19) 0.99080(17) 0.3450(2) 0.0925(13) Uani 1 1 d . . . . .
C92 C 0.70757(18) 1.06385(18) 0.29065(19) 0.0555(9) Uani 1 1 d . . . . .
C104 C 0.86403(18) 1.19991(17) 0.38515(19) 0.0546(9) Uani 1 1 d . . . . .
H104 H 0.828219 1.223264 0.393226 0.066 Uiso 1 1 calc R . . . .
C18 C 0.77534(19) 0.51217(17) 0.08028(15) 0.0507(8) Uani 1 1 d . . . . .
C96 C 0.80120(16) 1.02812(16) 0.33086(18) 0.0527(9) Uani 1 1 d . . . . .
C54 C 0.7210(8) 0.6233(13) 0.6284(9) 0.062(4) Uani 0.583(4) 1 d D U P A 1
H54 H 0.704383 0.604139 0.657028 0.074 Uiso 0.583(4) 1 calc R . P A 1
O61 O 0.52713(17) 0.65863(18) 0.37410(15) 0.0778(9) Uani 1 1 d D . . . .
C53 C 0.6851(7) 0.6393(8) 0.5880(6) 0.046(3) Uani 0.583(4) 1 d D U P A 1
H53 H 0.645395 0.625785 0.586530 0.055 Uiso 0.583(4) 1 calc R . P A 1
O60 O 0.5761(2) 0.57854(15) 0.40015(15) 0.0832(11) Uani 1 1 d . . . . .
C32 C 0.78783(17) 0.69421(17) 0.26309(15) 0.0475(8) Uani 1 1 d . . . . .
C51 C 0.6661(13) 0.6926(8) 0.5022(8) 0.068(6) Uani 0.583(4) 1 d D U P A 1
H51A H 0.686573 0.722060 0.481889 0.082 Uiso 0.583(4) 1 calc R . P A 1
H51B H 0.629139 0.709368 0.516039 0.082 Uiso 0.583(4) 1 calc R . P A 1
C90 C 0.67012(17) 1.03777(16) 0.33606(18) 0.0516(9) Uani 1 1 d . . . . .
C26 C 0.94709(16) 0.62538(18) 0.25951(16) 0.0514(9) Uani 1 1 d . . . . .
C48 C 0.70413(18) 0.62771(17) 0.43209(15) 0.0480(8) Uani 1 1 d . . . . .
C39 C 0.7427(3) 0.4838(2) 0.2629(2) 0.0709(13) Uani 1 1 d . . . . .
H39A H 0.785458 0.479315 0.268780 0.106 Uiso 1 1 calc GR . . . .
H39B H 0.734407 0.481739 0.226025 0.106 Uiso 1 1 calc GR . . . .
H39C H 0.721158 0.453660 0.280737 0.106 Uiso 1 1 calc GR . . . .
C52 C 0.7066(10) 0.6760(13) 0.5479(8) 0.059(4) Uani 0.583(4) 1 d D U P A 1
C42 C 0.78615(18) 0.55206(18) 0.36270(16) 0.0509(9) Uani 1 1 d . . . . .
C45 C 0.81385(19) 0.5067(2) 0.44597(18) 0.0590(10) Uani 1 1 d . . . . .
H45A H 0.821838 0.512729 0.482574 0.089 Uiso 1 1 calc GR . . . .
H45B H 0.850291 0.494158 0.428828 0.089 Uiso 1 1 calc GR . . . .
H45C H 0.782972 0.477923 0.442034 0.089 Uiso 1 1 calc GR . . . .
O115 O 0.88104(16) 1.24856(16) 0.25387(16) 0.0765(10) Uani 1 1 d . . . . .
C93 C 0.6825(2) 1.1237(2) 0.2790(2) 0.0666(12) Uani 1 1 d . . . . .
H93A H 0.687165 1.147678 0.309342 0.100 Uiso 1 1 calc GR . . . .
H93B H 0.640275 1.120833 0.270128 0.100 Uiso 1 1 calc GR . . . .
H93C H 0.704318 1.140212 0.250059 0.100 Uiso 1 1 calc GR . . . .
C33 C 0.75300(19) 0.7167(2) 0.21614(17) 0.0573(10) Uani 1 1 d . . . . .
H33A H 0.751341 0.687513 0.189545 0.086 Uiso 1 1 calc GR . . . .
H33B H 0.773064 0.750114 0.202452 0.086 Uiso 1 1 calc GR . . . .
H33C H 0.712539 0.726693 0.226666 0.086 Uiso 1 1 calc GR . . . .
C40 C 0.65511(19) 0.5527(2) 0.27304(18) 0.0657(12) Uani 1 1 d . . . . .
H40A H 0.631547 0.522305 0.288335 0.099 Uiso 1 1 calc GR . . . .
H40B H 0.648640 0.553375 0.235809 0.099 Uiso 1 1 calc GR . . . .
H40C H 0.642897 0.588840 0.287860 0.099 Uiso 1 1 calc GR . . . .
C84 C 0.6447(2) 0.97086(18) 0.43477(18) 0.0581(10) Uani 1 1 d . . . . .
C81 C 0.74836(18) 0.85701(18) 0.38737(19) 0.0551(9) Uani 1 1 d . . . . .
H81A H 0.751657 0.815939 0.389730 0.083 Uiso 1 1 calc GR . . . .
H81B H 0.784408 0.874403 0.401325 0.083 Uiso 1 1 calc GR . . . .
H81C H 0.743586 0.868006 0.351313 0.083 Uiso 1 1 calc GR . . . .
C98 C 0.86640(18) 1.03996(17) 0.3497(2) 0.0586(11) Uani 1 1 d . . . . .
C87 C 0.6874(3) 1.0553(2) 0.4791(2) 0.0789(15) Uani 1 1 d . . . . .
H87A H 0.727241 1.038687 0.477188 0.118 Uiso 1 1 calc GR . . . .
H87B H 0.667586 1.042410 0.510497 0.118 Uiso 1 1 calc GR . . . .
H87C H 0.690753 1.096475 0.479726 0.118 Uiso 1 1 calc GR . . . .
C111 C 0.9762(8) 1.2851(8) 0.4654(8) 0.087(6) Uani 0.583(4) 1 d D U P A 1
H111 H 1.002786 1.255818 0.474829 0.104 Uiso 0.583(4) 1 calc R . P A 1
C82 C 0.7002(3) 0.8596(2) 0.4758(2) 0.0745(14) Uani 1 1 d . . . . .
H82A H 0.666128 0.873231 0.495616 0.112 Uiso 1 1 calc GR . . . .
H82B H 0.736860 0.875974 0.489680 0.112 Uiso 1 1 calc GR . . . .
H82C H 0.702279 0.818472 0.478056 0.112 Uiso 1 1 calc GR . . . .
C63 C 0.4278(9) 0.6183(8) 0.3590(15) 0.070(5) Uani 0.583(4) 1 d D U P A 1
C28 C 0.9915(2) 0.6696(2) 0.2812(2) 0.0707(13) Uani 1 1 d . . . . .
H28A H 0.985946 0.705565 0.263398 0.106 Uiso 1 1 calc GR . . . .
H28B H 1.032319 0.656331 0.275892 0.106 Uiso 1 1 calc GR . . . .
H28C H 0.984349 0.674749 0.318065 0.106 Uiso 1 1 calc GR . . . .
C105 C 0.9103(2) 1.2086(2) 0.4297(2) 0.0635(11) Uani 1 1 d D . . . .
H10A H 0.893797 1.193074 0.461960 0.076 Uiso 0.583(4) 1 calc R . P A 1
H10B H 0.947074 1.187585 0.421487 0.076 Uiso 0.583(4) 1 calc R . P A 1
H10C H 0.900659 1.181434 0.457280 0.076 Uiso 0.417(4) 1 calc R . P A 2
H10D H 0.949999 1.198406 0.416203 0.076 Uiso 0.417(4) 1 calc R . P A 2
C113 C 0.85471(18) 1.22006(18) 0.2934(2) 0.0578(10) Uani 1 1 d . . . . .
C59 C 0.5690(2) 0.6298(2) 0.40195(16) 0.0579(10) Uani 1 1 d . . . . .
C76 C 0.56552(19) 0.8511(2) 0.3206(2) 0.0668(12) Uani 1 1 d . . . . .
H76 H 0.553096 0.813193 0.333517 0.080 Uiso 0.583(4) 1 calc R . P A 1
H76A H 0.548327 0.824853 0.346726 0.080 Uiso 0.417(4) 1 calc R . P A 2
C34 C 0.7848(2) 0.7383(2) 0.30704(18) 0.0604(10) Uani 1 1 d . . . . .
H34A H 0.743196 0.747549 0.314248 0.091 Uiso 1 1 calc GR . . . .
H34B H 0.806026 0.772516 0.296596 0.091 Uiso 1 1 calc GR . . . .
H34C H 0.803353 0.722773 0.338022 0.091 Uiso 1 1 calc GR . . . .
C62 C 0.4888(3) 0.6248(3) 0.3389(2) 0.0811(15) Uani 1 1 d . . . . .
H62A H 0.487151 0.643525 0.304900 0.097 Uiso 0.583(4) 1 calc R . P A 1
H62B H 0.506761 0.587106 0.334025 0.097 Uiso 0.583(4) 1 calc R . P A 1
H62C H 0.508901 0.588805 0.330693 0.097 Uiso 0.417(4) 1 calc R . P A 2
H62D H 0.482950 0.645706 0.306337 0.097 Uiso 0.417(4) 1 calc R . P A 2
C17 C 0.7106(2) 0.5193(3) 0.0974(2) 0.0690(12) Uani 1 1 d . . . . .
H17A H 0.709545 0.533604 0.132729 0.103 Uiso 1 1 calc GR . . . .
H17B H 0.690299 0.482792 0.095917 0.103 Uiso 1 1 calc GR . . . .
H17C H 0.690473 0.546005 0.074584 0.103 Uiso 1 1 calc GR . . . .
C72 C 0.4617(2) 0.9554(2) 0.3795(2) 0.0701(13) Uani 1 1 d . . . . .
C57 C 0.7684(10) 0.686(2) 0.5460(11) 0.080(6) Uani 0.583(4) 1 d D U P A 1
H57 H 0.784128 0.709932 0.519833 0.096 Uiso 0.583(4) 1 calc R . P A 1
C55 C 0.7815(9) 0.6354(12) 0.6273(8) 0.078(5) Uani 0.583(4) 1 d D U P A 1
H55 H 0.805575 0.625900 0.655949 0.094 Uiso 0.583(4) 1 calc R . P A 1
C106 C 0.9258(6) 1.2719(5) 0.4378(6) 0.068(4) Uani 0.583(4) 1 d D U P A 1
C100 C 0.8770(2) 1.0099(2) 0.4014(3) 0.0770(15) Uani 1 1 d . . . . .
H10E H 0.917386 1.017741 0.413457 0.116 Uiso 1 1 calc GR . . . .
H10F H 0.871970 0.969166 0.396863 0.116 Uiso 1 1 calc GR . . . .
H10G H 0.848235 1.023555 0.426825 0.116 Uiso 1 1 calc GR . . . .
C86 C 0.6505(2) 1.03690(19) 0.4314(2) 0.0628(11) Uani 1 1 d . . . . .
O1B O 0.98666(19) 0.76589(19) 0.1706(2) 0.0932(12) Uani 1 1 d . . . . .
H1B H 0.974658 0.735065 0.158956 0.140 Uiso 1 1 d R . . . .
C116 C 0.8467(3) 1.2538(3) 0.2060(3) 0.0956(18) Uani 1 1 d D U . . .
H11A H 0.856225 1.290017 0.189122 0.115 Uiso 0.583(4) 1 calc R . P A 1
H11B H 0.803658 1.253525 0.214036 0.115 Uiso 0.583(4) 1 calc R . P A 1
H11C H 0.850489 1.292743 0.192904 0.115 Uiso 0.417(4) 1 calc R . P A 2
H11D H 0.804157 1.246978 0.213635 0.115 Uiso 0.417(4) 1 calc R . P A 2
C71 C 0.4467(3) 0.9632(3) 0.4367(3) 0.098(2) Uani 1 1 d . . . . .
H71A H 0.408679 0.944860 0.444251 0.147 Uiso 1 1 calc GR . . . .
H71B H 0.443763 1.003488 0.444496 0.147 Uiso 1 1 calc GR . . . .
H71C H 0.478055 0.946252 0.457738 0.147 Uiso 1 1 calc GR . . . .
C56 C 0.8076(10) 0.6618(15) 0.5836(12) 0.092(6) Uani 0.583(4) 1 d D U P A 1
H56 H 0.849535 0.663021 0.579331 0.111 Uiso 0.583(4) 1 calc R . P A 1
C117 C 0.862(2) 1.2039(10) 0.1686(15) 0.102(5) Uani 0.583(4) 1 d D U P A 1
C46 C 0.8404(2) 0.6090(2) 0.4302(2) 0.0659(11) Uani 1 1 d . . . . .
H46A H 0.826769 0.644777 0.415495 0.099 Uiso 1 1 calc GR . . . .
H46B H 0.877576 0.597661 0.413516 0.099 Uiso 1 1 calc GR . . . .
H46C H 0.847167 0.613716 0.467136 0.099 Uiso 1 1 calc GR . . . .
C88 C 0.5879(3) 1.0642(2) 0.4312(3) 0.0871(19) Uani 1 1 d . . . . .
H88A H 0.591805 1.105255 0.429461 0.131 Uiso 1 1 calc GR . . . .
H88B H 0.566696 1.053793 0.462710 0.131 Uiso 1 1 calc GR . . . .
H88C H 0.565493 1.050778 0.401293 0.131 Uiso 1 1 calc GR . . . .
C94 C 0.7037(3) 1.0266(2) 0.2420(2) 0.0733(13) Uani 1 1 d . . . . .
H94A H 0.727929 1.043202 0.214650 0.110 Uiso 1 1 calc GR . . . .
H94B H 0.662290 1.024120 0.230699 0.110 Uiso 1 1 calc GR . . . .
H94C H 0.718578 0.988744 0.249965 0.110 Uiso 1 1 calc GR . . . .
C99 C 0.9087(2) 1.0161(2) 0.3078(3) 0.0784(16) Uani 1 1 d . . . . .
H99A H 0.903091 1.037098 0.275694 0.118 Uiso 1 1 calc GR . . . .
H99B H 0.899796 0.976246 0.301978 0.118 Uiso 1 1 calc GR . . . .
H99C H 0.950043 1.020060 0.319186 0.118 Uiso 1 1 calc GR . . . .
C64 C 0.3950(8) 0.6691(8) 0.3649(12) 0.082(4) Uani 0.583(4) 1 d D U P A 1
H64 H 0.412856 0.704202 0.356710 0.098 Uiso 0.583(4) 1 calc R . P A 1
C38 C 0.72188(18) 0.54257(19) 0.28429(16) 0.0518(9) Uani 1 1 d . . . . .
C67 C 0.3435(7) 0.5618(7) 0.3890(7) 0.100(4) Uani 0.583(4) 1 d D U P A 1
H67 H 0.326828 0.526269 0.397673 0.120 Uiso 0.583(4) 1 calc R . P A 1
C66 C 0.3098(6) 0.6120(10) 0.3944(6) 0.085(4) Uani 0.583(4) 1 d D U P A 1
H66 H 0.269716 0.609844 0.405510 0.102 Uiso 0.583(4) 1 calc R . P A 1
C65 C 0.3361(7) 0.6675(7) 0.3830(6) 0.084(3) Uani 0.583(4) 1 d D U P A 1
H65 H 0.313913 0.701085 0.387685 0.101 Uiso 0.583(4) 1 calc R . P A 1
O15B O 0.5214(3) 1.0493(3) 0.2667(3) 0.0743(16) Uani 0.583(4) 1 d . U P A 1
H15B H 0.549018 1.057026 0.287076 0.111 Uiso 0.583(4) 1 calc GR . P A 1
C122 C 0.8413(18) 1.1463(10) 0.1797(11) 0.113(6) Uani 0.583(4) 1 d D U P A 1
H122 H 0.819502 1.139532 0.210347 0.136 Uiso 0.583(4) 1 calc R . P A 1
C68 C 0.4028(7) 0.5659(7) 0.3702(9) 0.086(5) Uani 0.583(4) 1 d D U P A 1
H68 H 0.425540 0.532700 0.365262 0.103 Uiso 0.583(4) 1 calc R . P A 1
C110 C 0.9890(8) 1.3404(8) 0.4797(7) 0.108(5) Uani 0.583(4) 1 d D U P A 1
H110 H 1.022481 1.347424 0.501011 0.130 Uiso 0.583(4) 1 calc R . P A 1
C120 C 0.8851(11) 1.1096(12) 0.1009(8) 0.140(7) Uani 0.583(4) 1 d D U P A 1
H120 H 0.893002 1.079250 0.078113 0.168 Uiso 0.583(4) 1 calc R . P A 1
C118 C 0.8950(8) 1.2129(10) 0.1231(7) 0.119(6) Uani 0.583(4) 1 d D U P A 1
H118 H 0.909805 1.249447 0.115702 0.143 Uiso 0.583(4) 1 calc R . P A 1
C121 C 0.8532(12) 1.1002(10) 0.1462(8) 0.128(6) Uani 0.583(4) 1 d D U P A 1
H121 H 0.839574 1.063488 0.154511 0.154 Uiso 0.583(4) 1 calc R . P A 1
C109 C 0.9551(7) 1.3846(7) 0.4642(7) 0.117(5) Uani 0.583(4) 1 d D U P A 1
H109 H 0.963441 1.421714 0.475618 0.141 Uiso 0.583(4) 1 calc R . P A 1
C107 C 0.8918(5) 1.3171(4) 0.4193(7) 0.096(4) Uani 0.583(4) 1 d D U P A 1
H107 H 0.857740 1.310004 0.398697 0.115 Uiso 0.583(4) 1 calc R . P A 1
C2B C 0.9528(6) 0.8087(5) 0.1495(6) 0.190(6) Uani 1 1 d . . . . .
H2BA H 0.954635 0.806510 0.111893 0.285 Uiso 1 1 calc R . . . .
H2BB H 0.968356 0.845236 0.160799 0.285 Uiso 1 1 calc R . . . .
H2BC H 0.911447 0.804808 0.160722 0.285 Uiso 1 1 calc R . . . .
C108 C 0.9082(6) 1.3741(5) 0.4313(8) 0.120(5) Uani 0.583(4) 1 d D U P A 1
H108 H 0.886762 1.404572 0.416594 0.144 Uiso 0.583(4) 1 calc R . P A 1
C16B C 0.4706(7) 1.0762(5) 0.2821(6) 0.111(5) Uani 0.583(4) 1 d . U P A 1
H16A H 0.453353 1.096523 0.252877 0.167 Uiso 0.583(4) 1 calc GR . P A 1
H16B H 0.480133 1.103027 0.309529 0.167 Uiso 0.583(4) 1 calc GR . P A 1
H16C H 0.441988 1.048463 0.294851 0.167 Uiso 0.583(4) 1 calc GR . P A 1
C119 C 0.9068(11) 1.1676(11) 0.0883(9) 0.135(6) Uani 0.583(4) 1 d D U P A 1
H119 H 0.928187 1.174338 0.057432 0.162 Uiso 0.583(4) 1 calc R . P A 1
O5B O 0.8209(13) 0.8986(12) 0.2359(8) 0.233(13) Uani 0.417(4) 1 d . U P A 2
H5B H 0.826914 0.902906 0.267323 0.350 Uiso 0.417(4) 1 d R . P A 2
C7B C 0.8538(11) 0.9394(9) 0.2071(7) 0.117(6) Uani 0.417(4) 1 d . U P A 2
H7BA H 0.848494 0.932479 0.170312 0.175 Uiso 0.417(4) 1 calc R . P A 2
H7BB H 0.896059 0.936552 0.215875 0.175 Uiso 0.417(4) 1 calc R . P A 2
H7BC H 0.839398 0.977289 0.215564 0.175 Uiso 0.417(4) 1 calc R . P A 2
C1 C 0.9153(8) 1.2684(5) 0.4547(6) 0.053(4) Uani 0.417(4) 1 d D U P A 2
C2 C 0.8686(8) 1.3083(5) 0.4538(6) 0.080(4) Uani 0.417(4) 1 d D U P A 2
H2 H 0.831796 1.299390 0.438036 0.096 Uiso 0.417(4) 1 calc R . P A 2
C3 C 0.8777(10) 1.3625(5) 0.4772(9) 0.110(5) Uani 0.417(4) 1 d D U P A 2
H3 H 0.846355 1.389184 0.477604 0.133 Uiso 0.417(4) 1 calc R . P A 2
C4 C 0.9312(10) 1.3758(7) 0.4989(10) 0.120(6) Uani 0.417(4) 1 d D U P A 2
H4 H 0.938005 1.412771 0.511458 0.144 Uiso 0.417(4) 1 calc R . P A 2
C5 C 0.9755(10) 1.3355(9) 0.5026(11) 0.115(7) Uani 0.417(4) 1 d D U P A 2
H5 H 1.011638 1.344248 0.519614 0.137 Uiso 0.417(4) 1 calc R . P A 2
C6 C 0.9672(10) 1.2813(9) 0.4811(10) 0.074(6) Uani 0.417(4) 1 d D U P A 2
H6 H 0.997275 1.253621 0.484826 0.088 Uiso 0.417(4) 1 calc R . P A 2
O13B O 0.5118(4) 0.8268(5) 0.4593(4) 0.107(3) Uani 0.583(4) 1 d . U P A 1
H13B H 0.538330 0.822709 0.483181 0.160 Uiso 0.583(4) 1 d R . P A 1
O3B O 1.1028(5) 0.9398(4) 0.1737(4) 0.116(3) Uani 0.583(4) 1 d . U P A 1
H3B H 1.115648 0.963565 0.152724 0.174 Uiso 0.583(4) 1 d R . P A 1
C4B C 1.1404(9) 0.8921(6) 0.1716(7) 0.132(6) Uani 0.583(4) 1 d . U P A 1
H4BA H 1.147941 0.882202 0.135596 0.198 Uiso 0.583(4) 1 calc R . P A 1
H4BB H 1.121087 0.860385 0.188940 0.198 Uiso 0.583(4) 1 calc R . P A 1
H4BC H 1.178079 0.900707 0.188671 0.198 Uiso 0.583(4) 1 calc R . P A 1
C112 C 0.867(3) 1.2129(15) 0.164(2) 0.102(7) Uani 0.417(4) 1 d D U P A 2
C8 C 0.845(2) 1.1548(13) 0.1647(15) 0.111(7) Uani 0.417(4) 1 d D U P A 2
H8 H 0.817324 1.142961 0.189882 0.134 Uiso 0.417(4) 1 calc R . P A 2
C9 C 0.8664(14) 1.1159(14) 0.1273(12) 0.132(8) Uani 0.417(4) 1 d D U P A 2
H9 H 0.852412 1.078210 0.126115 0.159 Uiso 0.417(4) 1 calc R . P A 2
C115 C 0.9084(13) 1.1356(16) 0.0926(10) 0.136(7) Uani 0.417(4) 1 d D U P A 2
H115 H 0.924709 1.109836 0.068464 0.163 Uiso 0.417(4) 1 calc R . P A 2
C114 C 0.9297(10) 1.1965(16) 0.0913(9) 0.140(7) Uani 0.417(4) 1 d D U P A 2
H114 H 0.955800 1.208910 0.065042 0.168 Uiso 0.417(4) 1 calc R . P A 2
C10 C 0.9099(11) 1.2346(14) 0.1301(10) 0.123(7) Uani 0.417(4) 1 d D U P A 2
H10 H 0.924636 1.271965 0.132766 0.147 Uiso 0.417(4) 1 calc R . P A 2
C63A C 0.4257(9) 0.6121(12) 0.364(2) 0.067(6) Uani 0.417(4) 1 d D U P A 2
C68A C 0.4152(10) 0.5576(12) 0.3829(12) 0.085(7) Uani 0.417(4) 1 d D U P A 2
H68A H 0.446147 0.530647 0.379947 0.102 Uiso 0.417(4) 1 calc R . P A 2
C66A C 0.3141(9) 0.5811(12) 0.4068(12) 0.103(6) Uani 0.417(4) 1 d D U P A 2
H66A H 0.276159 0.570593 0.419568 0.124 Uiso 0.417(4) 1 calc R . P A 2
C67A C 0.3603(10) 0.5403(11) 0.4061(11) 0.107(7) Uani 0.417(4) 1 d D U P A 2
H67A H 0.355073 0.503757 0.420066 0.128 Uiso 0.417(4) 1 calc R . P A 2
C65A C 0.3231(9) 0.6395(11) 0.3884(10) 0.087(6) Uani 0.417(4) 1 d D U P A 2
H65A H 0.291576 0.666058 0.388966 0.104 Uiso 0.417(4) 1 calc R . P A 2
C64A C 0.3806(9) 0.6546(11) 0.3696(13) 0.075(5) Uani 0.417(4) 1 d D U P A 2
H64A H 0.389018 0.692525 0.360568 0.090 Uiso 0.417(4) 1 calc R . P A 2
C12B C 0.484(2) 0.7936(18) 0.4735(17) 0.153(17) Uani 0.417(4) 1 d . U P A 2
H12A H 0.449598 0.769459 0.478422 0.230 Uiso 0.417(4) 1 calc R . P A 2
H12B H 0.477485 0.830173 0.489893 0.230 Uiso 0.417(4) 1 calc R . P A 2
H12C H 0.519331 0.775679 0.489112 0.230 Uiso 0.417(4) 1 calc R . P A 2
C51A C 0.6636(15) 0.6876(10) 0.5079(10) 0.049(5) Uani 0.417(4) 1 d D U P A 2
H51C H 0.677406 0.722809 0.491255 0.058 Uiso 0.417(4) 1 calc R . P A 2
H51D H 0.626867 0.696424 0.527207 0.058 Uiso 0.417(4) 1 calc R . P A 2
C52A C 0.7120(12) 0.6669(17) 0.5460(10) 0.048(5) Uani 0.417(4) 1 d D U P A 2
C53A C 0.6971(10) 0.6461(13) 0.5962(10) 0.050(5) Uani 0.417(4) 1 d D U P A 2
H53A H 0.656524 0.646267 0.606258 0.060 Uiso 0.417(4) 1 calc R . P A 2
C54A C 0.7385(10) 0.6259(15) 0.6307(11) 0.048(4) Uani 0.417(4) 1 d D U P A 2
H54A H 0.726600 0.603663 0.659143 0.058 Uiso 0.417(4) 1 calc R . P A 2
C55A C 0.7993(9) 0.6392(15) 0.6226(13) 0.064(5) Uani 0.417(4) 1 d D U P A 2
H55A H 0.828933 0.626198 0.645742 0.076 Uiso 0.417(4) 1 calc R . P A 2
C56A C 0.8148(13) 0.672(2) 0.5792(16) 0.082(6) Uani 0.417(4) 1 d D U P A 2
H56A H 0.853572 0.687732 0.576666 0.099 Uiso 0.417(4) 1 calc R . P A 2
C57A C 0.7723(13) 0.683(3) 0.5390(17) 0.075(6) Uani 0.417(4) 1 d D U P A 2
H57A H 0.784538 0.699960 0.507888 0.090 Uiso 0.417(4) 1 calc R . P A 2
O8B O 0.7981(16) 0.9444(19) 0.1199(9) 0.235(17) Uani 0.292(2) 1 d . U P A 1
H8BA H 0.833071 0.949411 0.106575 0.352 Uiso 0.292(2) 1 d R . P A 1
H8BB H 0.801711 0.928661 0.149825 0.352 Uiso 0.292(2) 1 d R . P A 1
O9B O 0.9690(8) 0.9557(8) 0.1485(15) 0.205(14) Uani 0.292(2) 1 d . U P A 1
H9BA H 1.005074 0.966128 0.141338 0.308 Uiso 0.292(2) 1 d R . P A 1
H9BB H 0.968574 0.938898 0.178108 0.308 Uiso 0.292(2) 1 d R . P A 1
O11B O 0.4934(6) 0.8006(7) 0.4266(6) 0.107(4) Uani 0.417(4) 1 d . U P A 2
H11E H 0.528577 0.792033 0.419629 0.160 Uiso 0.417(4) 1 calc GR . P A 2
O10B O 0.968(2) 1.0096(14) 0.0598(15) 0.20(2) Uani 0.208(2) 1 d . . P A 2
H10H H 0.999639 1.026507 0.072005 0.307 Uiso 0.208(2) 1 d R . P A 2
H10I H 0.962599 1.025367 0.030135 0.307 Uiso 0.208(2) 1 d R . P A 2
C14B C 0.4802(9) 0.7718(9) 0.4687(11) 0.092(4) Uani 0.583(4) 1 d . U P A 1
H14A H 0.470483 0.754196 0.435687 0.138 Uiso 0.583(4) 1 calc R . P A 1
H14B H 0.443532 0.778844 0.487958 0.138 Uiso 0.583(4) 1 calc R . P A 1
H14C H 0.506043 0.746701 0.488497 0.138 Uiso 0.583(4) 1 calc R . P A 1
O17B O 0.5178(7) 1.1045(11) 0.3072(11) 0.211(11) Uani 0.417(4) 1 d . U P A 2
H17D H 0.514219 1.140487 0.312080 0.316 Uiso 0.417(4) 1 d R . P A 2
H17E H 0.549159 1.092297 0.323020 0.316 Uiso 0.417(4) 1 d R . P A 2
C1_4 C 0.9335(2) 0.4148(2) 0.19875(18) 0.0661(11) Uani 1 1 d D . . . .
H1_4 H 0.925362 0.404649 0.233316 0.079 Uiso 1 1 calc R . . . .
C2_4 C 0.9025(2) 0.46017(18) 0.17624(16) 0.0544(9) Uani 1 1 d D . . . .
H2_4 H 0.873655 0.479788 0.195942 0.065 Uiso 1 1 calc R . . . .
C3_4 C 0.91332(17) 0.47699(15) 0.12531(15) 0.0454(8) Uani 1 1 d D . . . .
C4_4 C 0.95614(16) 0.44629(15) 0.09440(15) 0.0443(7) Uani 1 1 d D . . . .
C5_4 C 0.96879(17) 0.45902(17) 0.04084(15) 0.0490(8) Uani 1 1 d D . . . .
H5_4 H 0.947662 0.488679 0.024570 0.059 Uiso 1 1 calc R . . . .
C6_4 C 1.0105(2) 0.4294(2) 0.01287(17) 0.0579(10) Uani 1 1 d D . . . .
H6_4 H 1.017526 0.439099 -0.021991 0.070 Uiso 1 1 calc R . . . .
C7_4 C 1.04397(18) 0.38341(19) 0.03605(17) 0.0564(10) Uani 1 1 d D . . . .
C8_4 C 1.0882(2) 0.3533(3) 0.0081(2) 0.0769(14) Uani 1 1 d D . . . .
H8_4 H 1.096705 0.363762 -0.026275 0.092 Uiso 1 1 calc R . . . .
C9_4 C 1.1189(3) 0.3090(3) 0.0302(2) 0.0809(15) Uani 1 1 d D . . . .
H9_4 H 1.148432 0.289702 0.011024 0.097 Uiso 1 1 calc R . . . .
C10_4 C 1.1066(2) 0.2926(2) 0.0804(3) 0.0769(15) Uani 1 1 d D . . . .
H10_4 H 1.126867 0.261038 0.094430 0.092 Uiso 1 1 calc R . . . .
C11_4 C 1.0640(2) 0.32202(19) 0.1117(2) 0.0645(11) Uani 1 1 d D . . . .
C12_4 C 1.03163(17) 0.36831(16) 0.08807(18) 0.0535(9) Uani 1 1 d D . . . .
C13_4 C 0.98792(17) 0.39961(15) 0.11826(16) 0.0481(8) Uani 1 1 d D . . . .
C14_4 C 0.9766(2) 0.38430(19) 0.17060(19) 0.0608(10) Uani 1 1 d D . . . .
C15_4 C 1.0098(2) 0.3370(3) 0.1931(2) 0.0820(16) Uani 1 1 d D . . . .
H15_4 H 1.002464 0.326262 0.227709 0.098 Uiso 1 1 calc R . . . .
C16_4 C 1.0513(2) 0.3081(2) 0.1647(3) 0.0820(16) Uani 1 1 d D . . . .
H16_4 H 1.072415 0.278016 0.180363 0.098 Uiso 1 1 calc R . . . .
C1_5 C 0.6418(13) 0.8925(6) 0.1863(6) 0.062(4) Uani 0.583(4) 1 d D U P A 1
H1_5 H 0.659766 0.924857 0.171531 0.075 Uiso 0.583(4) 1 calc R . P A 1
C2_5 C 0.6175(15) 0.8950(7) 0.2363(8) 0.055(3) Uani 0.583(4) 1 d D U P A 1
H2_5 H 0.617453 0.929988 0.254000 0.066 Uiso 0.583(4) 1 calc R . P A 1
C3_5 C 0.5933(3) 0.8472(3) 0.2608(4) 0.0494(17) Uani 0.583(4) 1 d D U P A 1
C4_5 C 0.5939(3) 0.7933(3) 0.2340(3) 0.0492(15) Uani 0.583(4) 1 d D U P A 1
C5_5 C 0.5740(4) 0.7403(4) 0.2553(5) 0.060(2) Uani 0.583(4) 1 d D U P A 1
H5_5 H 0.560805 0.739786 0.289946 0.072 Uiso 0.583(4) 1 calc R . P A 1
C6_5 C 0.5731(4) 0.6903(4) 0.2280(5) 0.071(2) Uani 0.583(4) 1 d D U P A 1
H6_5 H 0.559617 0.656901 0.244376 0.085 Uiso 0.583(4) 1 calc R . P A 1
C7_5 C 0.5922(4) 0.6881(3) 0.1752(4) 0.068(2) Uani 0.583(4) 1 d D U P A 1
C8_5 C 0.5900(5) 0.6383(4) 0.1455(4) 0.084(3) Uani 0.583(4) 1 d D U P A 1
H8_5 H 0.575693 0.604461 0.160531 0.101 Uiso 0.583(4) 1 calc R . P A 1
C9_5 C 0.6085(6) 0.6382(4) 0.0945(5) 0.097(3) Uani 0.583(4) 1 d D U P A 1
H9_5 H 0.605243 0.604490 0.075059 0.116 Uiso 0.583(4) 1 calc R . P A 1
C10_5 C 0.6319(5) 0.6868(4) 0.0709(4) 0.087(3) Uani 0.583(4) 1 d D U P A 1
H10_5 H 0.645732 0.685339 0.036437 0.105 Uiso 0.583(4) 1 calc R . P A 1
C11_5 C 0.6346(5) 0.7387(5) 0.0994(4) 0.070(3) Uani 0.583(4) 1 d D U P A 1
C12_5 C 0.6150(3) 0.7396(3) 0.1524(3) 0.0600(18) Uani 0.583(4) 1 d D U P A 1
C13_5 C 0.6189(13) 0.7911(5) 0.1828(6) 0.054(3) Uani 0.583(4) 1 d D U P A 1
C14_5 C 0.6392(4) 0.8419(4) 0.1585(4) 0.0584(18) Uani 0.583(4) 1 d D U P A 1
C15_5 C 0.6600(3) 0.8397(4) 0.1049(3) 0.0633(19) Uani 0.583(4) 1 d D U P A 1
H15_5 H 0.676135 0.872493 0.089418 0.076 Uiso 0.583(4) 1 calc R . P A 1
C16_5 C 0.6562(6) 0.7907(5) 0.0772(6) 0.076(3) Uani 0.583(4) 1 d D U P A 1
H16_5 H 0.668195 0.790879 0.042217 0.092 Uiso 0.583(4) 1 calc R . P A 1
C1_6 C 0.5806(4) 0.8100(4) 0.2824(4) 0.053(2) Uani 0.417(4) 1 d D U P A 2
C2_6 C 0.5690(5) 0.7518(4) 0.2864(5) 0.053(2) Uani 0.417(4) 1 d D U P A 2
H2_6 H 0.553074 0.737672 0.317608 0.063 Uiso 0.417(4) 1 calc R . P A 2
C3_6 C 0.5801(7) 0.7138(7) 0.2463(5) 0.058(3) Uani 0.417(4) 1 d D U P A 2
H3_6 H 0.571425 0.674997 0.250779 0.069 Uiso 0.417(4) 1 calc R . P A 2
C4_6 C 0.6045(4) 0.7333(4) 0.1985(4) 0.056(2) Uani 0.417(4) 1 d D U P A 2
C5_6 C 0.6165(5) 0.6969(6) 0.1572(4) 0.058(3) Uani 0.417(4) 1 d D U P A 2
H5_6 H 0.610370 0.657724 0.162089 0.070 Uiso 0.417(4) 1 calc R . P A 2
C6_6 C 0.6366(7) 0.7149(6) 0.1098(6) 0.068(4) Uani 0.417(4) 1 d D U P A 2
H6_6 H 0.641454 0.688823 0.082398 0.082 Uiso 0.417(4) 1 calc R . P A 2
C7_6 C 0.6502(6) 0.7734(6) 0.1024(5) 0.059(3) Uani 0.417(4) 1 d D U P A 2
C8_6 C 0.6699(8) 0.7974(6) 0.0559(6) 0.065(3) Uani 0.417(4) 1 d D U P A 2
H8_6 H 0.674493 0.772876 0.027354 0.078 Uiso 0.417(4) 1 calc R . P A 2
C9_6 C 0.6832(6) 0.8542(6) 0.0483(5) 0.078(3) Uani 0.417(4) 1 d D U P A 2
H9_6 H 0.696545 0.867664 0.015967 0.094 Uiso 0.417(4) 1 calc R . P A 2
C10_6 C 0.6761(5) 0.8912(6) 0.0909(4) 0.071(3) Uani 0.417(4) 1 d D U P A 2
H10_6 H 0.686468 0.929724 0.087297 0.085 Uiso 0.417(4) 1 calc R . P A 2
C11_6 C 0.6536(5) 0.8713(5) 0.1391(4) 0.057(2) Uani 0.417(4) 1 d D U P A 2
C12_6 C 0.6414(5) 0.8131(5) 0.1465(4) 0.056(2) Uani 0.417(4) 1 d D U P A 2
C13_6 C 0.6128(18) 0.7936(6) 0.1936(8) 0.049(4) Uani 0.417(4) 1 d D U P A 2
C14_6 C 0.6060(5) 0.8310(5) 0.2371(4) 0.052(2) Uani 0.417(4) 1 d D U P A 2
C15_6 C 0.623(2) 0.8899(9) 0.2290(11) 0.060(6) Uani 0.417(4) 1 d D U P A 2
H15_6 H 0.619259 0.915779 0.256680 0.072 Uiso 0.417(4) 1 calc R . P A 2
C16_6 C 0.6439(18) 0.9088(8) 0.1826(8) 0.060(4) Uani 0.417(4) 1 d D U P A 2
H16_6 H 0.652430 0.947697 0.178739 0.073 Uiso 0.417(4) 1 calc R . P A 2
C1_7 C 0.9138(2) 0.76370(19) -0.1258(2) 0.0614(11) Uani 1 1 d D . . . .
H1_7 H 0.897333 0.792997 -0.146145 0.074 Uiso 1 1 calc R . . . .
C2_7 C 0.96326(19) 0.7336(2) -0.14405(19) 0.0604(11) Uani 1 1 d D . . . .
H2_7 H 0.979599 0.742288 -0.176740 0.072 Uiso 1 1 calc R . . . .
C3_7 C 0.98871(17) 0.69053(19) -0.11381(18) 0.0564(10) Uani 1 1 d D . . . .
H3_7 H 1.022292 0.670625 -0.126372 0.068 Uiso 1 1 calc R . . . .
C4_7 C 0.96502(16) 0.67653(17) -0.06513(17) 0.0507(9) Uani 1 1 d D . . . .
C5_7 C 0.99069(17) 0.63318(18) -0.03251(17) 0.0516(9) Uani 1 1 d D . . . .
H5_7 H 1.024747 0.613432 -0.044306 0.062 Uiso 1 1 calc R . . . .
C6_7 C 0.96732(16) 0.61963(16) 0.01514(16) 0.0477(8) Uani 1 1 d D . . . .
H6_7 H 0.985739 0.591037 0.035051 0.057 Uiso 1 1 calc R . . . .
C7_7 C 0.91484(15) 0.64842(15) 0.03546(15) 0.0438(7) Uani 1 1 d D . . . .
C8_7 C 0.88869(16) 0.63507(15) 0.08406(15) 0.0446(7) Uani 1 1 d D . . . .
C9_7 C 0.83786(19) 0.66552(17) 0.10085(17) 0.0535(9) Uani 1 1 d D . . . .
H9_7 H 0.820822 0.656792 0.133254 0.064 Uiso 1 1 calc R . . . .
C10_7 C 0.8122(2) 0.70821(19) 0.07075(19) 0.0623(11) Uani 1 1 d D . . . .
H10_7 H 0.778347 0.727764 0.083269 0.075 Uiso 1 1 calc R . . . .
C11_7 C 0.83611(19) 0.72271(17) 0.02157(18) 0.0564(10) Uani 1 1 d D . . . .
C12_7 C 0.88830(17) 0.69255(15) 0.00384(16) 0.0478(8) Uani 1 1 d D . . . .
C13_7 C 0.91386(17) 0.70688(16) -0.04598(17) 0.0498(8) Uani 1 1 d D . . . .
C14_7 C 0.88798(19) 0.75089(17) -0.07730(18) 0.0564(10) Uani 1 1 d D . . . .
C15_7 C 0.8345(2) 0.77948(19) -0.0584(2) 0.0657(12) Uani 1 1 d D . . . .
H15_7 H 0.816548 0.807937 -0.078765 0.079 Uiso 1 1 calc R . . . .
C16_7 C 0.8100(2) 0.7659(2) -0.0118(2) 0.0684(12) Uani 1 1 d D . . . .
H16_7 H 0.775174 0.784898 -0.000896 0.082 Uiso 1 1 calc R . . . .
C1_8 C 0.3738(2) 0.9455(2) 0.0886(2) 0.0653(11) Uani 1 1 d D . . . .
H1_8 H 0.392977 0.976086 0.072000 0.078 Uiso 1 1 calc R . . . .
C2_8 C 0.3243(2) 0.9193(2) 0.0651(2) 0.0693(12) Uani 1 1 d D . . . .
H2_8 H 0.311338 0.931197 0.032152 0.083 Uiso 1 1 calc R . . . .
C3_8 C 0.2940(2) 0.8748(2) 0.0914(2) 0.0665(11) Uani 1 1 d D . . . .
H3_8 H 0.260219 0.857905 0.075816 0.080 Uiso 1 1 calc R . . . .
C4_8 C 0.31320(18) 0.85547(19) 0.1397(2) 0.0597(10) Uani 1 1 d D . . . .
C5_8 C 0.28372(19) 0.8094(2) 0.1668(2) 0.0631(11) Uani 1 1 d D . . . .
H5_8 H 0.249269 0.792701 0.152243 0.076 Uiso 1 1 calc R . . . .
C6_8 C 0.30460(18) 0.79007(19) 0.2123(2) 0.0621(11) Uani 1 1 d D . . . .
H6_8 H 0.284650 0.759700 0.228559 0.075 Uiso 1 1 calc R . . . .
C7_8 C 0.35703(17) 0.81454(18) 0.23717(19) 0.0563(10) Uani 1 1 d D . . . .
C8_8 C 0.38017(18) 0.79355(19) 0.2839(2) 0.0621(11) Uani 1 1 d D . . . .
H8_8 H 0.361998 0.761949 0.299747 0.075 Uiso 1 1 calc R . . . .
C9_8 C 0.42949(18) 0.81880(19) 0.3069(2) 0.0613(11) Uani 1 1 d D . . . .
H9_8 H 0.443742 0.804018 0.338474 0.074 Uiso 1 1 calc R . . . .
C10_8 C 0.45912(17) 0.86575(17) 0.28488(19) 0.0560(10) Uani 1 1 d D . . . .
C11_8 C 0.43873(17) 0.88661(16) 0.23632(18) 0.0526(9) Uani 1 1 d D . . . .
C12_8 C 0.38676(16) 0.86125(16) 0.21227(17) 0.0515(9) Uani 1 1 d D . . . .
C13_8 C 0.36487(17) 0.88133(17) 0.16328(18) 0.0539(9) Uani 1 1 d D . . . .
C14_8 C 0.39465(19) 0.92660(18) 0.13650(19) 0.0594(10) Uani 1 1 d D . . . .
C15_8 C 0.4472(2) 0.95147(19) 0.1615(2) 0.0638(11) Uani 1 1 d D . . . .
H15_8 H 0.467679 0.981231 0.144708 0.077 Uiso 1 1 calc R . . . .
C16_8 C 0.46748(19) 0.93293(18) 0.2082(2) 0.0602(11) Uani 1 1 d D . . . .
H16_8 H 0.501276 0.950623 0.222900 0.072 Uiso 1 1 calc R . . . .


_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
O37 C36 1.234(4) . ?
O103 C102 1.236(5) . ?
O97 C96 1.234(5) . ?
O31 C30 1.226(5) . ?
O49 C48 1.232(5) . ?
N29 C30 1.344(5) . ?
N29 C26 1.469(4) . ?
N77 C78 1.338(6) . ?
N77 C76 1.449(6) . ?
O43 C42 1.236(5) . ?
N47 C44 1.470(5) . ?
N47 C48 1.351(5) . ?
N58 C50 1.455(6) . ?
N58 C59 1.334(6) . ?
N20 C21 1.452(4) . ?
N20 C18 1.343(5) . ?
N101 C102 1.336(5) . ?
N101 C98 1.465(5) . ?
O114 C113 1.233(5) . ?
N41 C42 1.346(5) . ?
N41 C38 1.462(5) . ?
C24 N23 1.344(4) . ?
C24 O25 1.226(5) . ?
C24 C26 1.531(6) . ?
O19 C18 1.223(5) . ?
C80 C78 1.537(6) . ?
C80 N83 1.458(5) . ?
C80 C81 1.534(5) . ?
C80 C82 1.515(6) . ?
N112 C104 1.440(6) . ?
N112 C113 1.332(6) . ?
N35 C36 1.341(5) . ?
N35 C32 1.463(5) . ?
N23 C22 1.449(5) . ?
C50 C51 1.526(14) . ?
C50 C48 1.527(5) . ?
C50 C51A 1.526(17) . ?
O91 C90 1.232(5) . ?
N89 C90 1.330(6) . ?
N89 C86 1.476(6) . ?
C22 C21 1.535(5) . ?
C22 C8_7 1.517(5) . ?
O79 C78 1.233(5) . ?
O85 C84 1.230(5) . ?
C36 C38 1.543(6) . ?
N95 C92 1.469(5) . ?
N95 C96 1.335(5) . ?
C102 C104 1.522(6) . ?
C44 C42 1.521(6) . ?
C44 C45 1.526(6) . ?
C44 C46 1.526(6) . ?
N74 C75 1.450(6) . ?
N74 C72 1.326(6) . ?
N83 C84 1.338(5) . ?
C21 C3_4 1.522(5) . ?
C30 C32 1.546(5) . ?
C27 C26 1.537(6) . ?
C75 C76 1.545(6) . ?
C75 C10_8 1.515(6) . ?
O73 C72 1.244(7) . ?
C92 C90 1.546(6) . ?
C92 C93 1.527(6) . ?
C92 C94 1.515(7) . ?
C104 C105 1.539(6) . ?
C18 C17 1.502(6) . ?
C96 C98 1.540(6) . ?
C54 C53 1.351(14) . ?
C54 C55 1.362(16) . ?
O61 C59 1.344(6) . ?
O61 C62 1.462(7) . ?
C53 C52 1.414(14) . ?
O60 C59 1.204(6) . ?
C32 C33 1.515(6) . ?
C32 C34 1.521(5) . ?
C51 C52 1.517(15) . ?
C26 C28 1.525(5) . ?
C39 C38 1.542(6) . ?
C52 C57 1.384(15) . ?
O115 C113 1.339(6) . ?
O115 C116 1.441(7) . ?
C40 C38 1.518(6) . ?
C84 C86 1.544(6) . ?
C98 C100 1.511(7) . ?
C98 C99 1.524(6) . ?
C87 C86 1.526(8) . ?
C111 C106 1.350(14) . ?
C111 C110 1.369(16) . ?
C63 C62 1.447(19) . ?
C63 C64 1.395(15) . ?
C63 C68 1.367(15) . ?
C105 C106 1.524(12) . ?
C105 C1 1.534(13) . ?
C76 C3_5 1.643(11) . ?
C76 C1_6 1.404(11) . ?
C62 C63A 1.56(3) . ?
C72 C71 1.506(9) . ?
C57 C56 1.413(19) . ?
C55 C56 1.397(16) . ?
C106 C107 1.375(13) . ?
C86 C88 1.520(7) . ?
O1B C2B 1.357(10) . ?
C116 C117 1.538(17) . ?
C116 C112 1.493(19) . ?
C117 C122 1.44(2) . ?
C117 C118 1.391(18) . ?
C64 C65 1.377(17) . ?
C67 C66 1.39(2) . ?
C67 C68 1.396(17) . ?
C66 C65 1.44(2) . ?
O15B C16B 1.341(17) . ?
C122 C121 1.395(19) . ?
C110 C109 1.330(18) . ?
C120 C121 1.37(3) . ?
C120 C119 1.47(3) . ?
C118 C119 1.40(2) . ?
C109 C108 1.354(17) . ?
C107 C108 1.408(13) . ?
O5B C7B 1.40(3) . ?
C1 C2 1.385(16) . ?
C1 C6 1.361(16) . ?
C2 C3 1.409(16) . ?
C3 C4 1.34(2) . ?
C4 C5 1.36(2) . ?
C5 C6 1.385(18) . ?
O13B C14B 1.47(3) . ?
O3B C4B 1.384(18) . ?
C112 C8 1.43(2) . ?
C112 C10 1.39(2) . ?
C8 C9 1.39(2) . ?
C9 C115 1.36(3) . ?
C115 C114 1.49(3) . ?
C114 C10 1.40(3) . ?
C63A C68A 1.37(2) . ?
C63A C64A 1.407(18) . ?
C68A C67A 1.406(19) . ?
C66A C67A 1.39(2) . ?
C66A C65A 1.45(3) . ?
C65A C64A 1.40(2) . ?
C12B O11B 1.22(5) . ?
C51A C52A 1.522(17) . ?
C52A C53A 1.407(18) . ?
C52A C57A 1.390(17) . ?
C53A C54A 1.350(17) . ?
C54A C55A 1.390(16) . ?
C55A C56A 1.39(2) . ?
C56A C57A 1.41(2) . ?
C1_4 C2_4 1.382(6) . ?
C1_4 C14_4 1.385(7) . ?
C2_4 C3_4 1.377(6) . ?
C3_4 C4_4 1.422(5) . ?
C4_4 C5_4 1.425(5) . ?
C4_4 C13_4 1.428(5) . ?
C5_4 C6_4 1.353(5) . ?
C6_4 C7_4 1.427(6) . ?
C7_4 C8_4 1.395(6) . ?
C7_4 C12_4 1.399(6) . ?
C8_4 C9_4 1.355(7) . ?
C9_4 C10_4 1.363(8) . ?
C10_4 C11_4 1.410(7) . ?
C11_4 C12_4 1.425(6) . ?
C11_4 C16_4 1.416(8) . ?
C12_4 C13_4 1.432(6) . ?
C13_4 C14_4 1.404(6) . ?
C14_4 C15_4 1.442(6) . ?
C15_4 C16_4 1.348(8) . ?
C1_5 C2_5 1.385(15) . ?
C1_5 C14_5 1.375(14) . ?
C2_5 C3_5 1.383(13) . ?
C3_5 C4_5 1.428(9) . ?
C4_5 C5_5 1.416(11) . ?
C4_5 C13_5 1.420(12) . ?
C5_5 C6_5 1.355(12) . ?
C6_5 C7_5 1.414(14) . ?
C7_5 C8_5 1.386(11) . ?
C7_5 C12_5 1.422(11) . ?
C8_5 C9_5 1.362(14) . ?
C9_5 C10_5 1.381(14) . ?
C10_5 C11_5 1.410(12) . ?
C11_5 C12_5 1.417(13) . ?
C11_5 C16_5 1.418(15) . ?
C12_5 C13_5 1.430(12) . ?
C13_5 C14_5 1.406(13) . ?
C14_5 C15_5 1.442(12) . ?
C15_5 C16_5 1.344(13) . ?
C1_6 C2_6 1.381(13) . ?
C1_6 C14_6 1.374(13) . ?
C2_6 C3_6 1.372(14) . ?
C3_6 C4_6 1.407(14) . ?
C4_6 C5_6 1.377(13) . ?
C4_6 C13_6 1.421(14) . ?
C5_6 C6_6 1.354(15) . ?
C6_6 C7_6 1.405(15) . ?
C7_6 C8_6 1.381(14) . ?
C7_6 C12_6 1.468(14) . ?
C8_6 C9_6 1.367(16) . ?
C9_6 C10_6 1.394(14) . ?
C10_6 C11_6 1.404(13) . ?
C11_6 C12_6 1.393(14) . ?
C11_6 C16_6 1.427(16) . ?
C12_6 C13_6 1.431(15) . ?
C13_6 C14_6 1.417(15) . ?
C14_6 C15_6 1.434(18) . ?
C15_6 C16_6 1.344(18) . ?
C1_7 C2_7 1.377(6) . ?
C1_7 C14_7 1.393(6) . ?
C2_7 C3_7 1.383(6) . ?
C3_7 C4_7 1.385(6) . ?
C4_7 C5_7 1.424(6) . ?
C4_7 C13_7 1.417(5) . ?
C5_7 C6_7 1.357(5) . ?
C6_7 C7_7 1.433(5) . ?
C7_7 C8_7 1.401(5) . ?
C7_7 C12_7 1.430(5) . ?
C8_7 C9_7 1.393(5) . ?
C9_7 C10_7 1.377(6) . ?
C10_7 C11_7 1.402(6) . ?
C11_7 C12_7 1.421(5) . ?
C11_7 C16_7 1.436(6) . ?
C12_7 C13_7 1.429(5) . ?
C13_7 C14_7 1.418(5) . ?
C14_7 C15_7 1.437(6) . ?
C15_7 C16_7 1.341(7) . ?
C1_8 C2_8 1.385(7) . ?
C1_8 C14_8 1.376(7) . ?
C2_8 C3_8 1.403(7) . ?
C3_8 C4_8 1.378(7) . ?
C4_8 C5_8 1.431(6) . ?
C4_8 C13_8 1.422(6) . ?
C5_8 C6_8 1.326(7) . ?
C6_8 C7_8 1.436(6) . ?
C7_8 C8_8 1.384(6) . ?
C7_8 C12_8 1.419(5) . ?
C8_8 C9_8 1.368(6) . ?
C9_8 C10_8 1.391(6) . ?
C10_8 C11_8 1.404(6) . ?
C11_8 C12_8 1.427(6) . ?
C11_8 C16_8 1.441(5) . ?
C12_8 C13_8 1.418(6) . ?
C13_8 C14_8 1.416(6) . ?
C14_8 C15_8 1.443(6) . ?
C15_8 C16_8 1.343(7) . ?

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
C30 N29 C26 122.5(3) . . ?
C78 N77 C76 123.1(4) . . ?
C48 N47 C44 122.6(3) . . ?
C59 N58 C50 120.1(4) . . ?
C18 N20 C21 121.0(3) . . ?
C102 N101 C98 124.1(3) . . ?
C42 N41 C38 122.3(3) . . ?
N23 C24 C26 117.0(3) . . ?
O25 C24 N23 122.0(4) . . ?
O25 C24 C26 120.8(3) . . ?
N83 C80 C78 111.1(3) . . ?
N83 C80 C81 107.5(3) . . ?
N83 C80 C82 111.0(4) . . ?
C81 C80 C78 105.9(3) . . ?
C82 C80 C78 111.4(4) . . ?
C82 C80 C81 109.6(4) . . ?
C113 N112 C104 119.4(4) . . ?
C36 N35 C32 125.0(3) . . ?
C24 N23 C22 121.6(3) . . ?
N58 C50 C51 105.7(9) . . ?
N58 C50 C48 110.0(3) . . ?
N58 C50 C51A 109.0(10) . . ?
C51 C50 C48 109.0(12) . . ?
C51A C50 C48 112.9(14) . . ?
C90 N89 C86 123.2(4) . . ?
N23 C22 C21 111.7(3) . . ?
N23 C22 C8_7 113.3(3) . . ?
C8_7 C22 C21 110.8(3) . . ?
N77 C78 C80 116.0(3) . . ?
O79 C78 N77 123.6(4) . . ?
O79 C78 C80 120.1(4) . . ?
O37 C36 N35 122.7(4) . . ?
O37 C36 C38 121.1(3) . . ?
N35 C36 C38 116.2(3) . . ?
C96 N95 C92 121.7(3) . . ?
O103 C102 N101 123.4(4) . . ?
O103 C102 C104 120.2(4) . . ?
N101 C102 C104 116.3(4) . . ?
N47 C44 C42 111.8(3) . . ?
N47 C44 C45 108.7(3) . . ?
N47 C44 C46 111.4(4) . . ?
C42 C44 C45 106.9(3) . . ?
C42 C44 C46 108.9(4) . . ?
C45 C44 C46 108.9(4) . . ?
C72 N74 C75 123.5(5) . . ?
C84 N83 C80 122.9(3) . . ?
N20 C21 C22 111.6(3) . . ?
N20 C21 C3_4 112.1(3) . . ?
C3_4 C21 C22 112.4(3) . . ?
O31 C30 N29 122.7(3) . . ?
O31 C30 C32 120.1(3) . . ?
N29 C30 C32 117.2(4) . . ?
N74 C75 C76 108.0(4) . . ?
N74 C75 C10_8 110.4(3) . . ?
C10_8 C75 C76 112.1(3) . . ?
N95 C92 C90 109.5(4) . . ?
N95 C92 C93 107.7(3) . . ?
N95 C92 C94 110.5(4) . . ?
C93 C92 C90 108.1(4) . . ?
C94 C92 C90 111.0(3) . . ?
C94 C92 C93 110.0(4) . . ?
N112 C104 C102 114.4(4) . . ?
N112 C104 C105 109.8(4) . . ?
C102 C104 C105 109.0(4) . . ?
N20 C18 C17 115.1(4) . . ?
O19 C18 N20 122.2(4) . . ?
O19 C18 C17 122.6(4) . . ?
O97 C96 N95 122.8(4) . . ?
O97 C96 C98 118.9(4) . . ?
N95 C96 C98 118.3(3) . . ?
C53 C54 C55 120.0(13) . . ?
C59 O61 C62 116.9(4) . . ?
C54 C53 C52 121.4(13) . . ?
N35 C32 C30 111.9(3) . . ?
N35 C32 C33 110.6(3) . . ?
N35 C32 C34 106.8(3) . . ?
C33 C32 C30 110.8(3) . . ?
C33 C32 C34 109.1(3) . . ?
C34 C32 C30 107.4(3) . . ?
C52 C51 C50 115.1(15) . . ?
O91 C90 N89 122.9(4) . . ?
O91 C90 C92 120.3(4) . . ?
N89 C90 C92 116.6(3) . . ?
N29 C26 C24 110.4(3) . . ?
N29 C26 C27 107.5(3) . . ?
N29 C26 C28 111.6(3) . . ?
C24 C26 C27 107.2(3) . . ?
C28 C26 C24 110.6(4) . . ?
C28 C26 C27 109.4(4) . . ?
O49 C48 N47 122.6(4) . . ?
O49 C48 C50 120.7(4) . . ?
N47 C48 C50 116.7(3) . . ?
C53 C52 C51 120.8(15) . . ?
C57 C52 C53 117.5(14) . . ?
C57 C52 C51 120.4(15) . . ?
O43 C42 N41 120.6(4) . . ?
O43 C42 C44 119.3(4) . . ?
N41 C42 C44 120.1(3) . . ?
C113 O115 C116 116.8(4) . . ?
O85 C84 N83 122.3(4) . . ?
O85 C84 C86 120.4(4) . . ?
N83 C84 C86 117.2(4) . . ?
N101 C98 C96 110.5(3) . . ?
N101 C98 C100 111.5(4) . . ?
N101 C98 C99 108.2(3) . . ?
C100 C98 C96 109.5(4) . . ?
C100 C98 C99 110.5(4) . . ?
C99 C98 C96 106.7(4) . . ?
C106 C111 C110 121.6(16) . . ?
C64 C63 C62 115.6(14) . . ?
C68 C63 C62 122.9(15) . . ?
C68 C63 C64 121.6(14) . . ?
C106 C105 C104 112.1(6) . . ?
C1 C105 C104 118.3(7) . . ?
O114 C113 N112 124.2(4) . . ?
O114 C113 O115 124.1(4) . . ?
N112 C113 O115 111.7(4) . . ?
N58 C59 O61 110.9(4) . . ?
O60 C59 N58 124.8(5) . . ?
O60 C59 O61 124.3(5) . . ?
N77 C76 C75 111.3(4) . . ?
N77 C76 C3_5 106.2(4) . . ?
C75 C76 C3_5 104.4(4) . . ?
C1_6 C76 N77 119.6(5) . . ?
C1_6 C76 C75 123.4(5) . . ?
O61 C62 C63A 111.0(18) . . ?
C63 C62 O61 112.0(14) . . ?
N74 C72 C71 114.9(6) . . ?
O73 C72 N74 121.7(5) . . ?
O73 C72 C71 123.4(5) . . ?
C52 C57 C56 120.5(15) . . ?
C54 C55 C56 120.8(14) . . ?
C111 C106 C105 118.3(11) . . ?
C111 C106 C107 117.0(12) . . ?
C107 C106 C105 124.7(10) . . ?
N89 C86 C84 111.3(3) . . ?
N89 C86 C87 107.3(4) . . ?
N89 C86 C88 110.2(4) . . ?
C87 C86 C84 106.2(4) . . ?
C88 C86 C84 109.9(4) . . ?
C88 C86 C87 111.7(4) . . ?
O115 C116 C117 111(2) . . ?
O115 C116 C112 113(3) . . ?
C55 C56 C57 117.8(17) . . ?
C122 C117 C116 120.9(15) . . ?
C118 C117 C116 121.1(17) . . ?
C118 C117 C122 118.0(16) . . ?
C65 C64 C63 120.1(14) . . ?
N41 C38 C36 109.5(3) . . ?
N41 C38 C39 110.8(4) . . ?
N41 C38 C40 108.1(3) . . ?
C39 C38 C36 110.1(3) . . ?
C40 C38 C36 107.2(4) . . ?
C40 C38 C39 111.1(4) . . ?
C66 C67 C68 118.3(14) . . ?
C67 C66 C65 121.2(12) . . ?
C64 C65 C66 118.1(13) . . ?
C121 C122 C117 122.3(18) . . ?
C63 C68 C67 120.8(14) . . ?
C109 C110 C111 122.0(15) . . ?
C121 C120 C119 120(2) . . ?
C117 C118 C119 121(2) . . ?
C120 C121 C122 119(2) . . ?
C110 C109 C108 118.4(12) . . ?
C106 C107 C108 120.4(11) . . ?
C109 C108 C107 120.0(13) . . ?
C118 C119 C120 119(2) . . ?
C2 C1 C105 123.1(12) . . ?
C6 C1 C105 117.8(13) . . ?
C6 C1 C2 118.9(13) . . ?
C1 C2 C3 119.1(13) . . ?
C4 C3 C2 120.5(15) . . ?
C3 C4 C5 120.1(14) . . ?
C4 C5 C6 120.4(16) . . ?
C1 C6 C5 120.5(17) . . ?
C8 C112 C116 119.9(19) . . ?
C10 C112 C116 115(2) . . ?
C10 C112 C8 125(2) . . ?
C9 C8 C112 120(2) . . ?
C115 C9 C8 117(3) . . ?
C9 C115 C114 123(2) . . ?
C10 C114 C115 119(2) . . ?
C112 C10 C114 115(2) . . ?
C68A C63A C62 117.8(17) . . ?
C68A C63A C64A 119.9(19) . . ?
C64A C63A C62 122(2) . . ?
C63A C68A C67A 123.6(19) . . ?
C67A C66A C65A 122.3(18) . . ?
C66A C67A C68A 116(2) . . ?
C64A C65A C66A 118.0(17) . . ?
C65A C64A C63A 119.7(19) . . ?
C52A C51A C50 113(2) . . ?
C53A C52A C51A 122(2) . . ?
C57A C52A C51A 120.3(19) . . ?
C57A C52A C53A 115.5(17) . . ?
C54A C53A C52A 124(2) . . ?
C53A C54A C55A 118.6(17) . . ?
C54A C55A C56A 118.4(17) . . ?
C55A C56A C57A 121(2) . . ?
C52A C57A C56A 120(2) . . ?
C2_4 C1_4 C14_4 121.0(4) . . ?
C3_4 C2_4 C1_4 121.5(4) . . ?
C2_4 C3_4 C21 120.7(3) . . ?
C2_4 C3_4 C4_4 119.7(3) . . ?
C4_4 C3_4 C21 119.7(3) . . ?
C3_4 C4_4 C5_4 123.8(3) . . ?
C3_4 C4_4 C13_4 118.1(3) . . ?
C5_4 C4_4 C13_4 118.0(3) . . ?
C6_4 C5_4 C4_4 122.2(4) . . ?
C5_4 C6_4 C7_4 121.0(4) . . ?
C8_4 C7_4 C6_4 121.7(4) . . ?
C8_4 C7_4 C12_4 119.6(4) . . ?
C12_4 C7_4 C6_4 118.7(4) . . ?
C9_4 C8_4 C7_4 121.3(5) . . ?
C8_4 C9_4 C10_4 120.3(5) . . ?
C9_4 C10_4 C11_4 121.9(5) . . ?
C10_4 C11_4 C12_4 117.4(5) . . ?
C10_4 C11_4 C16_4 124.0(4) . . ?
C16_4 C11_4 C12_4 118.6(4) . . ?
C7_4 C12_4 C11_4 119.6(4) . . ?
C7_4 C12_4 C13_4 120.9(4) . . ?
C11_4 C12_4 C13_4 119.5(4) . . ?
C4_4 C13_4 C12_4 119.2(4) . . ?
C14_4 C13_4 C4_4 120.7(4) . . ?
C14_4 C13_4 C12_4 120.1(4) . . ?
C1_4 C14_4 C13_4 119.0(4) . . ?
C1_4 C14_4 C15_4 122.2(4) . . ?
C13_4 C14_4 C15_4 118.8(4) . . ?
C16_4 C15_4 C14_4 120.8(5) . . ?
C15_4 C16_4 C11_4 122.2(4) . . ?
C14_5 C1_5 C2_5 119.6(12) . . ?
C3_5 C2_5 C1_5 122.1(13) . . ?
C2_5 C3_5 C76 121.2(9) . . ?
C2_5 C3_5 C4_5 119.1(10) . . ?
C4_5 C3_5 C76 119.7(6) . . ?
C5_5 C4_5 C3_5 125.3(8) . . ?
C5_5 C4_5 C13_5 116.2(9) . . ?
C13_5 C4_5 C3_5 118.4(8) . . ?
C6_5 C5_5 C4_5 123.8(11) . . ?
C5_5 C6_5 C7_5 121.0(10) . . ?
C6_5 C7_5 C12_5 117.7(7) . . ?
C8_5 C7_5 C6_5 122.7(9) . . ?
C8_5 C7_5 C12_5 119.6(10) . . ?
C9_5 C8_5 C7_5 120.8(10) . . ?
C8_5 C9_5 C10_5 121.8(9) . . ?
C9_5 C10_5 C11_5 119.4(10) . . ?
C10_5 C11_5 C12_5 119.4(11) . . ?
C10_5 C11_5 C16_5 122.5(10) . . ?
C12_5 C11_5 C16_5 118.0(10) . . ?
C7_5 C12_5 C13_5 120.3(8) . . ?
C11_5 C12_5 C7_5 119.0(8) . . ?
C11_5 C12_5 C13_5 120.7(9) . . ?
C4_5 C13_5 C12_5 120.4(9) . . ?
C14_5 C13_5 C4_5 119.9(9) . . ?
C14_5 C13_5 C12_5 119.0(10) . . ?
C1_5 C14_5 C13_5 120.4(10) . . ?
C1_5 C14_5 C15_5 120.3(10) . . ?
C13_5 C14_5 C15_5 119.2(9) . . ?
C16_5 C15_5 C14_5 120.6(10) . . ?
C15_5 C16_5 C11_5 122.3(12) . . ?
C2_6 C1_6 C76 124.9(9) . . ?
C14_6 C1_6 C76 115.9(9) . . ?
C14_6 C1_6 C2_6 119.1(10) . . ?
C3_6 C2_6 C1_6 122.9(11) . . ?
C2_6 C3_6 C4_6 120.4(13) . . ?
C3_6 C4_6 C13_6 116.3(11) . . ?
C5_6 C4_6 C3_6 122.6(11) . . ?
C5_6 C4_6 C13_6 120.9(11) . . ?
C6_6 C5_6 C4_6 123.9(13) . . ?
C5_6 C6_6 C7_6 119.2(13) . . ?
C6_6 C7_6 C12_6 118.7(12) . . ?
C8_6 C7_6 C6_6 125.0(12) . . ?
C8_6 C7_6 C12_6 116.3(12) . . ?
C9_6 C8_6 C7_6 125.4(13) . . ?
C8_6 C9_6 C10_6 117.5(11) . . ?
C9_6 C10_6 C11_6 121.3(11) . . ?
C10_6 C11_6 C16_6 122.2(12) . . ?
C12_6 C11_6 C10_6 120.4(10) . . ?
C12_6 C11_6 C16_6 117.4(11) . . ?
C11_6 C12_6 C7_6 118.9(10) . . ?
C11_6 C12_6 C13_6 120.4(10) . . ?
C13_6 C12_6 C7_6 120.1(11) . . ?
C4_6 C13_6 C12_6 116.3(12) . . ?
C14_6 C13_6 C4_6 121.6(13) . . ?
C14_6 C13_6 C12_6 120.6(12) . . ?
C1_6 C14_6 C13_6 118.8(12) . . ?
C1_6 C14_6 C15_6 124.5(13) . . ?
C13_6 C14_6 C15_6 116.5(12) . . ?
C16_6 C15_6 C14_6 121.8(18) . . ?
C15_6 C16_6 C11_6 122.5(17) . . ?
C2_7 C1_7 C14_7 121.0(4) . . ?
C1_7 C2_7 C3_7 120.1(4) . . ?
C2_7 C3_7 C4_7 121.1(4) . . ?
C3_7 C4_7 C5_7 122.7(4) . . ?
C3_7 C4_7 C13_7 119.4(4) . . ?
C13_7 C4_7 C5_7 117.9(4) . . ?
C6_7 C5_7 C4_7 122.4(4) . . ?
C5_7 C6_7 C7_7 121.4(4) . . ?
C8_7 C7_7 C6_7 123.2(3) . . ?
C8_7 C7_7 C12_7 119.3(3) . . ?
C12_7 C7_7 C6_7 117.5(3) . . ?
C7_7 C8_7 C22 121.3(3) . . ?
C9_7 C8_7 C22 119.2(3) . . ?
C9_7 C8_7 C7_7 119.3(3) . . ?
C10_7 C9_7 C8_7 121.7(4) . . ?
C9_7 C10_7 C11_7 121.2(4) . . ?
C10_7 C11_7 C12_7 118.0(4) . . ?
C10_7 C11_7 C16_7 123.3(4) . . ?
C12_7 C11_7 C16_7 118.7(4) . . ?
C11_7 C12_7 C7_7 120.4(3) . . ?
C11_7 C12_7 C13_7 119.1(3) . . ?
C13_7 C12_7 C7_7 120.5(3) . . ?
C4_7 C13_7 C12_7 120.2(4) . . ?
C4_7 C13_7 C14_7 119.1(4) . . ?
C14_7 C13_7 C12_7 120.7(4) . . ?
C1_7 C14_7 C13_7 119.3(4) . . ?
C1_7 C14_7 C15_7 122.3(4) . . ?
C13_7 C14_7 C15_7 118.4(4) . . ?
C16_7 C15_7 C14_7 121.2(4) . . ?
C15_7 C16_7 C11_7 121.9(4) . . ?
C14_8 C1_8 C2_8 120.4(4) . . ?
C1_8 C2_8 C3_8 119.6(5) . . ?
C4_8 C3_8 C2_8 121.4(5) . . ?
C3_8 C4_8 C5_8 122.4(4) . . ?
C3_8 C4_8 C13_8 119.1(4) . . ?
C13_8 C4_8 C5_8 118.4(4) . . ?
C6_8 C5_8 C4_8 121.2(4) . . ?
C5_8 C6_8 C7_8 122.1(4) . . ?
C8_8 C7_8 C6_8 122.5(4) . . ?
C8_8 C7_8 C12_8 119.0(4) . . ?
C12_8 C7_8 C6_8 118.5(4) . . ?
C9_8 C8_8 C7_8 120.7(4) . . ?
C8_8 C9_8 C10_8 122.5(4) . . ?
C9_8 C10_8 C75 117.6(4) . . ?
C9_8 C10_8 C11_8 118.5(4) . . ?
C11_8 C10_8 C75 123.9(4) . . ?
C10_8 C11_8 C12_8 119.5(3) . . ?
C10_8 C11_8 C16_8 123.8(4) . . ?
C12_8 C11_8 C16_8 116.6(4) . . ?
C7_8 C12_8 C11_8 119.7(4) . . ?
C13_8 C12_8 C7_8 119.3(4) . . ?
C13_8 C12_8 C11_8 121.0(3) . . ?
C12_8 C13_8 C4_8 120.4(4) . . ?
C14_8 C13_8 C4_8 118.8(4) . . ?
C14_8 C13_8 C12_8 120.8(4) . . ?
C1_8 C14_8 C13_8 120.7(4) . . ?
C1_8 C14_8 C15_8 122.1(4) . . ?
C13_8 C14_8 C15_8 117.2(4) . . ?
C16_8 C15_8 C14_8 122.0(4) . . ?
C15_8 C16_8 C11_8 122.4(4) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.952
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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_s5080l
_database_code_depnum_ccdc_archive 'CCDC 1843681'
_audit_update_record             
;
2018-05-16 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H71 N7 O8, C4 H10 O, 0.57(C H4 O)'
_chemical_formula_sum            'C70.57 H83.27 N7 O9.57'
_chemical_formula_weight         1182.59
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5967(4)
_cell_length_b                   21.5835(8)
_cell_length_c                   28.6986(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6563.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12464
_cell_measurement_temperature    150.06(10)
_cell_measurement_theta_max      60.5840
_cell_measurement_theta_min      2.5520
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2529
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67099
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         2.562
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  55.00   1.00    1.00    --    0.00  60.00-180.00  140
  2  ω    -57.00   1.00   1.00    1.00    --    0.00  29.00 150.00   58
  3  ω      0.00  38.00   1.00    6.00    --   55.00  60.00   0.00   38
  4  ω     80.00 143.00   1.00    6.00    --   55.00  43.00 -60.00   63
  5  ω    -33.00 134.00   1.00    6.00    --   55.00  60.00-150.00  167
  6  ω    -34.00 111.00   1.00    6.00    --   55.00  57.00  60.00  145
  7  ω     41.00  78.00   1.00    6.00    --   55.00  60.00 150.00   37
  8  ω     22.00  48.00   1.00    6.00    --   55.00  43.00 -60.00   26
  9  ω     -2.00  92.00   1.00    6.00    --   55.00  29.00 -60.00   94
 10  ω    100.00 138.00   1.00    6.00    --   55.00  29.00 -60.00   38
 11  ω     95.00 140.00   1.00    6.00    --   55.00  60.00   0.00   45
 12  ω    -30.00 142.00   1.00    6.00    --   55.00  57.00-120.00  172
 13  ω     50.00 151.00   1.00   12.00    --  110.00  60.00-180.00  101
 14  ω     77.00 148.00   1.00   12.00    --  110.00  60.00   0.00   71
 15  ω     29.00 198.00   1.00   12.00    --  110.00  19.00 -30.00  169
 16  ω     56.00  93.00   1.00   12.00    --  110.00  60.00 -60.00   37
 17  ω     27.00  53.00   1.00   12.00    --  110.00  60.00  30.00   26
 18  ω     87.00 171.00   1.00   12.00    --  110.00  60.00  90.00   84
 19  ω     92.00 181.00   1.00   12.00    --  110.00  60.00 -30.00   89
 20  ω     51.00  77.00   1.00   12.00    --  110.00  60.00 -30.00   26
 21  ω    100.00 199.00   1.00   12.00    --  110.00  60.00-120.00   99
 22  ω     86.00 197.00   1.00   12.00    --  110.00  60.00-150.00  111
 23  ω     21.00 199.00   1.00   12.00    --  110.00  10.00  30.00  178
 24  ω    174.00 199.00   1.00   12.00    --  110.00  60.00-180.00   25
 25  ω     58.00 162.00   1.00   12.00    --  110.00  60.00 -90.00  104
 26  ω     83.00 169.00   1.00   12.00    --  110.00  60.00  30.00   86
 27  ω    145.00 172.00   1.00   12.00    --  110.00  60.00 -60.00   27
 28  ω     85.00 177.00   1.00   12.00    --  110.00  60.00 120.00   92
 29  ω     79.00 175.00   1.00   12.00    --  110.00  48.00  90.00   96
 30  ω    120.00 145.00   1.00   12.00    --  110.00  60.00  60.00   25
 31  ω     48.00 197.00   1.00   12.00    --  110.00  19.00-150.00  149
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0243012000
_diffrn_orient_matrix_UB_12      0.0687161000
_diffrn_orient_matrix_UB_13      0.0114617000
_diffrn_orient_matrix_UB_21      0.0595891000
_diffrn_orient_matrix_UB_22      0.0091769000
_diffrn_orient_matrix_UB_23      -0.0484535000
_diffrn_orient_matrix_UB_31      -0.1302895000
_diffrn_orient_matrix_UB_32      0.0171129000
_diffrn_orient_matrix_UB_33      -0.0200635000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9692
_reflns_number_total             12007
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 3251 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.19(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         12007
_refine_ls_number_restraints     2988
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1014P)²+1.1888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2035
_refine_special_details          
'Structure contains partialy occupied methanol. The Flack parameter is ambiguous, however this is likely due to the disorder within the structure. The molecule was synthesised from enantiomerically pure starting materials.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16} sigma
for 1-2: 0.02, 1-3: 0.04
as
{C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32}
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16} sigma
for 1-2: 0.02, 1-3: 0.04
as
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
C15A, C16A}
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16} sigma
for 1-2: 0.02, 1-3: 0.04
as
{C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A,
C30A, C31A, C32A}
5. Others
 Sof(H34A)=Sof(H33A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(C77A)=Sof(H77A)=
 Sof(C78A)=Sof(H78A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=
 Sof(H81A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=
 Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=1-FVAR(1)
 Sof(H34)=Sof(H33)=Sof(H75A)=Sof(H75B)=Sof(O2B)=Sof(H2B)=Sof(C76)=Sof(C77)=
 Sof(H77)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79)=Sof(C80)=Sof(H80)=Sof(C81)=
 Sof(H81)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(C6)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(C22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(H32)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C34(H34), C34(H34A), C33(H33), C33(H33A), C68(H68)
6.b Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C75(H75C,H75D), C2C(H2CA,H2CB), C4C(H4CA,H4CB)
6.c Aromatic/amide H refined with riding coordinates:
 N45(H45), N71(H71), N63(H63), N38(H38), N39(H39), N51(H51), N57(H57),
 C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C2(H2), C3(H3), C7(H7),
 C8(H8), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C77A(H77A), C78A(H78A), C79A(H79A), C80A(H80A), C81A(H81A), C2A(H2A), C3A(H3A),
  C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A),
 C16A(H16A), C18A(H18A), C19A(H19A), C23A(H23A), C24A(H24A), C27A(H27A),
 C28A(H28A), C30A(H30A), C31A(H31A), C32A(H32A)
6.d Fitted hexagon refined as free rotating group:
 C76(C77,C78,C79,C80,C81), C76A(C77A,C78A,C79A,C80A,C81A)
6.e Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C55(H55A,H55B,
 H55C), C43(H43A,H43B,H43C), C56(H56A,H56B,H56C), C35(H35A,H35B,H35C), C62(H62A,
 H62B,H62C), C61(H61A,H61B,H61C), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C),
 C44(H44A,H44B,H44C), C5C(H5CA,H5CB,H5CC), C1C(H1CA,H1CB,H1CC), C1B(H1BA,H1BB,
 H1BC)
6.f Idealised tetrahedral OH refined as rotating group:
 O2B(H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O59 O 0.2295(4) 0.3629(2) 0.40537(16) 0.1056(14) Uani 1 1 d . U . . .
O37 O 0.3496(8) 0.5068(3) 0.17778(14) 0.165(3) Uani 1 1 d . U . . .
O73 O 0.3141(3) 0.52269(17) 0.52450(9) 0.0751(9) Uani 1 1 d . U . . .
O65 O 0.4066(4) 0.37274(17) 0.50703(11) 0.0813(9) Uani 1 1 d . U . . .
O53 O 0.4422(4) 0.44055(17) 0.33925(9) 0.0883(11) Uani 1 1 d . U . . .
O74 O 0.2033(4) 0.5659(2) 0.58283(11) 0.0945(12) Uani 1 1 d . U . . .
O47 O 0.6700(5) 0.3032(2) 0.34522(14) 0.1039(13) Uani 1 1 d . U . . .
O41 O 0.4682(5) 0.22009(19) 0.25856(14) 0.1018(13) Uani 1 1 d . U . . .
N45 N 0.4677(5) 0.3020(2) 0.36743(14) 0.0851(12) Uani 1 1 d . U . . .
H45 H 0.410686 0.319380 0.384257 0.102 Uiso 1 1 calc R . . . .
N71 N 0.2976(4) 0.4745(3) 0.59410(12) 0.0888(13) Uani 1 1 d . U . . .
H71 H 0.265866 0.476669 0.621627 0.107 Uiso 1 1 calc R . . . .
N63 N 0.2059(5) 0.3938(2) 0.52811(16) 0.0899(13) Uani 1 1 d . U . . .
H63 H 0.156457 0.409394 0.548815 0.108 Uiso 1 1 calc R . . . .
N38 N 0.3681(6) 0.4473(2) 0.24006(13) 0.0985(16) Uani 1 1 d . U . . .
H38 H 0.383168 0.445824 0.269487 0.118 Uiso 1 1 calc R . . . .
N39 N 0.4456(5) 0.3223(2) 0.27363(14) 0.0920(14) Uani 1 1 d . U . . .
H39 H 0.442114 0.350570 0.294685 0.110 Uiso 1 1 calc R . . . .
N51 N 0.4968(4) 0.41318(19) 0.41252(11) 0.0735(11) Uani 1 1 d . U . . .
H51 H 0.474450 0.413985 0.441324 0.088 Uiso 1 1 calc R . . . .
N57 N 0.2618(4) 0.4518(2) 0.44275(12) 0.0770(11) Uani 1 1 d . U . . .
H57 H 0.254900 0.471859 0.468523 0.092 Uiso 1 1 calc R . . . .
C46 C 0.5838(6) 0.3252(3) 0.36807(17) 0.0839(14) Uani 1 1 d . U . . .
C52 C 0.4229(6) 0.4424(2) 0.38146(14) 0.0771(13) Uani 1 1 d . U . . .
C40 C 0.4536(6) 0.2631(3) 0.28679(18) 0.0882(15) Uani 1 1 d . U . . .
C58 C 0.2202(6) 0.3941(3) 0.4410(2) 0.0888(15) Uani 1 1 d . U . . .
C34 C 0.4427(6) 0.3406(3) 0.22452(16) 0.0837(14) Uani 1 1 d . U . . .
H34 H 0.412708 0.303719 0.207957 0.100 Uiso 0.568(5) 1 calc R . P A 1
H34A H 0.422064 0.303943 0.205863 0.100 Uiso 0.432(5) 1 calc R . P A 2
C48 C 0.6112(6) 0.3805(3) 0.40072(16) 0.0788(13) Uani 1 1 d . U . . .
C64 C 0.3296(5) 0.3932(3) 0.53533(17) 0.0791(13) Uani 1 1 d . U . . .
C54 C 0.3190(6) 0.4830(3) 0.40271(14) 0.0808(14) Uani 1 1 d . U . . .
C66 C 0.3744(5) 0.4197(3) 0.58225(15) 0.0812(14) Uani 1 1 d . U . . .
C42 C 0.4325(7) 0.2480(3) 0.33929(19) 0.0912(16) Uani 1 1 d . U . . .
C33 C 0.3411(6) 0.3893(3) 0.21602(15) 0.0807(13) Uani 1 1 d . U . . .
H33 H 0.338273 0.397894 0.182506 0.097 Uiso 0.568(5) 1 calc R . P A 1
H33A H 0.344608 0.398875 0.182664 0.097 Uiso 0.432(5) 1 calc R . P A 2
C67 C 0.5118(5) 0.4366(3) 0.57765(18) 0.0877(15) Uani 1 1 d . U . . .
H67A H 0.521127 0.468605 0.554651 0.132 Uiso 1 1 calc GR . . . .
H67B H 0.559103 0.400786 0.568281 0.132 Uiso 1 1 calc GR . . . .
H67C H 0.542853 0.451277 0.607089 0.132 Uiso 1 1 calc GR . . . .
C49 C 0.6638(6) 0.3527(3) 0.44629(17) 0.0906(16) Uani 1 1 d . U . . .
H49A H 0.689930 0.385552 0.466674 0.136 Uiso 1 1 calc GR . . . .
H49B H 0.734761 0.326692 0.439281 0.136 Uiso 1 1 calc GR . . . .
H49C H 0.599366 0.328574 0.461250 0.136 Uiso 1 1 calc GR . . . .
C50 C 0.7083(7) 0.4226(3) 0.3788(2) 0.0995(17) Uani 1 1 d . U . . .
H50A H 0.672394 0.442605 0.352034 0.149 Uiso 1 1 calc GR . . . .
H50B H 0.780201 0.398550 0.369401 0.149 Uiso 1 1 calc GR . . . .
H50C H 0.734207 0.453321 0.401004 0.149 Uiso 1 1 calc GR . . . .
C55 C 0.3808(6) 0.5427(2) 0.41987(16) 0.0866(16) Uani 1 1 d . U . . .
H55A H 0.318849 0.567996 0.435112 0.130 Uiso 1 1 calc GR . . . .
H55B H 0.415574 0.564811 0.393849 0.130 Uiso 1 1 calc GR . . . .
H55C H 0.447021 0.532719 0.441458 0.130 Uiso 1 1 calc GR . . . .
C68 C 0.3503(9) 0.3710(4) 0.6209(2) 0.131(3) Uani 1 1 d . U . . .
H68 H 0.258826 0.366138 0.624270 0.157 Uiso 1 1 calc R . . . .
C43 C 0.2932(8) 0.2365(3) 0.3447(2) 0.1029(18) Uani 1 1 d . U . . .
H43A H 0.274313 0.228554 0.376863 0.154 Uiso 1 1 calc GR . . . .
H43B H 0.269241 0.201279 0.326270 0.154 Uiso 1 1 calc GR . . . .
H43C H 0.247288 0.272289 0.334408 0.154 Uiso 1 1 calc GR . . . .
C56 C 0.2177(7) 0.4980(4) 0.36695(17) 0.112(2) Uani 1 1 d . U . . .
H56A H 0.171434 0.461107 0.359538 0.168 Uiso 1 1 calc GR . . . .
H56B H 0.256591 0.514000 0.339221 0.168 Uiso 1 1 calc GR . . . .
H56C H 0.161177 0.528522 0.379513 0.168 Uiso 1 1 calc GR . . . .
C35 C 0.4041(13) 0.5565(4) 0.2487(2) 0.169(5) Uani 1 1 d . U . . .
H35A H 0.490520 0.567782 0.243289 0.254 Uiso 1 1 calc GR . . . .
H35B H 0.393008 0.545986 0.280957 0.254 Uiso 1 1 calc GR . . . .
H35C H 0.350346 0.590797 0.240956 0.254 Uiso 1 1 calc GR . . . .
C62 C 0.1617(10) 0.2973(4) 0.4857(4) 0.148(3) Uani 1 1 d . U . . .
H62A H 0.247415 0.285199 0.491525 0.223 Uiso 1 1 calc GR . . . .
H62B H 0.134899 0.280911 0.456205 0.223 Uiso 1 1 calc GR . . . .
H62C H 0.108352 0.281400 0.509942 0.223 Uiso 1 1 calc GR . . . .
C61 C 0.0147(7) 0.3884(5) 0.4833(3) 0.133(3) Uani 1 1 d . U . . .
H61A H -0.030215 0.369600 0.508671 0.199 Uiso 1 1 calc GR . . . .
H61B H -0.022386 0.375607 0.454310 0.199 Uiso 1 1 calc GR . . . .
H61C H 0.010018 0.432633 0.485956 0.199 Uiso 1 1 calc GR . . . .
C70 C 0.4037(12) 0.3928(5) 0.6687(2) 0.172(4) Uani 1 1 d . U . . .
H70A H 0.493793 0.388087 0.668837 0.258 Uiso 1 1 calc GR . . . .
H70B H 0.367675 0.368247 0.693183 0.258 Uiso 1 1 calc GR . . . .
H70C H 0.382626 0.435606 0.673507 0.258 Uiso 1 1 calc GR . . . .
C72 C 0.2745(5) 0.5212(3) 0.56432(14) 0.0769(13) Uani 1 1 d . U . . .
C60 C 0.1527(7) 0.3680(3) 0.4847(3) 0.1052(19) Uani 1 1 d . U . . .
C36 C 0.3708(9) 0.5023(3) 0.21919(19) 0.125(3) Uani 1 1 d . U . . .
C75 C 0.1467(6) 0.6073(4) 0.5502(2) 0.106(2) Uani 1 1 d . U . . .
H75A H 0.213133 0.619807 0.528911 0.127 Uiso 0.568(5) 1 calc R . P A 1
H75B H 0.123207 0.644098 0.567595 0.127 Uiso 0.568(5) 1 calc R . P A 1
H75C H 0.197427 0.613659 0.522466 0.127 Uiso 0.432(5) 1 calc R . P A 2
H75D H 0.122925 0.646765 0.563830 0.127 Uiso 0.432(5) 1 calc R . P A 2
C69 C 0.4060(12) 0.3072(4) 0.6073(3) 0.155(4) Uani 1 1 d . U . . .
H69A H 0.368710 0.293452 0.578638 0.233 Uiso 1 1 calc GR . . . .
H69B H 0.388188 0.277652 0.631468 0.233 Uiso 1 1 calc GR . . . .
H69C H 0.495699 0.310816 0.603433 0.233 Uiso 1 1 calc GR . . . .
C44 C 0.5106(9) 0.1916(3) 0.3533(2) 0.118(3) Uani 1 1 d . U . . .
H44A H 0.597380 0.198326 0.345070 0.177 Uiso 1 1 calc GR . . . .
H44B H 0.479633 0.155602 0.337245 0.177 Uiso 1 1 calc GR . . . .
H44C H 0.504048 0.185238 0.386294 0.177 Uiso 1 1 calc GR . . . .
O3C O 0.8109(6) 0.5889(3) 0.30965(19) 0.1315(17) Uani 1 1 d . U . . .
C2C C 0.7206(9) 0.6338(4) 0.3037(4) 0.138(3) Uani 1 1 d . U . . .
H2CA H 0.676799 0.627642 0.274439 0.166 Uiso 1 1 calc R . . . .
H2CB H 0.759760 0.674468 0.303214 0.166 Uiso 1 1 calc R . . . .
C4C C 0.9038(10) 0.5895(5) 0.2712(4) 0.142(3) Uani 1 1 d . U . . .
H4CA H 0.863063 0.579600 0.241912 0.170 Uiso 1 1 calc R . . . .
H4CB H 0.942479 0.630107 0.268587 0.170 Uiso 1 1 calc R . . . .
C5C C 0.9955(12) 0.5445(6) 0.2822(3) 0.182(5) Uani 1 1 d . U . . .
H5CA H 1.048484 0.559604 0.306894 0.273 Uiso 1 1 calc GR . . . .
H5CB H 1.046100 0.536117 0.255211 0.273 Uiso 1 1 calc GR . . . .
H5CC H 0.954476 0.507074 0.292120 0.273 Uiso 1 1 calc GR . . . .
C1C C 0.6302(10) 0.6296(5) 0.3432(4) 0.155(3) Uani 1 1 d . U . . .
H1CA H 0.671085 0.642521 0.371449 0.233 Uiso 1 1 calc GR . . . .
H1CB H 0.601994 0.587521 0.346507 0.233 Uiso 1 1 calc GR . . . .
H1CC H 0.558987 0.655920 0.337256 0.233 Uiso 1 1 calc GR . . . .
O2B O -0.0029(7) 0.4410(4) 0.6005(3) 0.108(3) Uani 0.568(5) 1 d . U P A 1
H2B H 0.030208 0.450566 0.625270 0.162 Uiso 0.568(5) 1 calc GR . P A 1
C76 C 0.0355(5) 0.5909(3) 0.52081(18) 0.072(2) Uani 0.568(5) 1 d . U P A 1
C77 C 0.0348(6) 0.5936(3) 0.47242(18) 0.086(3) Uani 0.568(5) 1 d G U P A 1
H77 H 0.105546 0.607767 0.456501 0.103 Uiso 0.568(5) 1 calc R . P A 1
C78 C -0.0717(7) 0.5750(4) 0.44781(17) 0.105(3) Uani 0.568(5) 1 d G U P A 1
H78 H -0.072191 0.576813 0.415438 0.126 Uiso 0.568(5) 1 calc R . P A 1
C79 C -0.1775(6) 0.5538(4) 0.4716(3) 0.105(3) Uani 0.568(5) 1 d G U P A 1
H79 H -0.248701 0.541361 0.455142 0.126 Uiso 0.568(5) 1 calc R . P A 1
C80 C -0.1767(6) 0.5511(4) 0.5200(3) 0.100(3) Uani 0.568(5) 1 d G U P A 1
H80 H -0.247475 0.536862 0.535910 0.120 Uiso 0.568(5) 1 calc R . P A 1
C81 C -0.0702(7) 0.5696(4) 0.54460(17) 0.088(3) Uani 0.568(5) 1 d G U P A 1
H81 H -0.069739 0.567816 0.576974 0.105 Uiso 0.568(5) 1 calc R . P A 1
C1 C 0.2239(17) 0.3695(8) 0.2296(5) 0.073(3) Uani 0.568(5) 1 d D U P A 1
C2 C 0.1753(14) 0.3843(8) 0.2734(4) 0.087(3) Uani 0.568(5) 1 d D U P A 1
H2 H 0.219641 0.411997 0.292046 0.105 Uiso 0.568(5) 1 calc R . P A 1
C3 C 0.0646(13) 0.3597(6) 0.2899(4) 0.086(3) Uani 0.568(5) 1 d D U P A 1
H3 H 0.036486 0.370496 0.319526 0.103 Uiso 0.568(5) 1 calc R . P A 1
C4 C -0.0076(14) 0.3180(7) 0.2625(5) 0.074(3) Uani 0.568(5) 1 d D U P A 1
C5 C 0.0409(10) 0.3026(6) 0.2185(4) 0.067(2) Uani 0.568(5) 1 d D U P A 1
C6 C 0.1542(16) 0.3276(10) 0.2018(6) 0.063(3) Uani 0.568(5) 1 d D U P A 1
C7 C 0.197(2) 0.3111(16) 0.1559(7) 0.068(4) Uani 0.568(5) 1 d D U P A 1
H7 H 0.271767 0.327976 0.144458 0.082 Uiso 0.568(5) 1 calc R . P A 1
C8 C 0.1304(12) 0.2712(8) 0.1294(5) 0.070(3) Uani 0.568(5) 1 d D U P A 1
H8 H 0.161236 0.260819 0.100114 0.084 Uiso 0.568(5) 1 calc R . P A 1
C9 C 0.0158(11) 0.2448(5) 0.1444(5) 0.074(3) Uani 0.568(5) 1 d D U P A 1
C10 C -0.0285(9) 0.2600(5) 0.1890(4) 0.065(2) Uani 0.568(5) 1 d D U P A 1
C11 C -0.1226(10) 0.2938(5) 0.2774(4) 0.090(3) Uani 0.568(5) 1 d D U P A 1
H11 H -0.153041 0.304587 0.306679 0.108 Uiso 0.568(5) 1 calc R . P A 1
C12 C -0.1905(13) 0.2553(9) 0.2506(6) 0.084(3) Uani 0.568(5) 1 d D U P A 1
H12 H -0.268205 0.240953 0.261201 0.101 Uiso 0.568(5) 1 calc R . P A 1
C13 C -0.1449(10) 0.2359(5) 0.2059(5) 0.082(2) Uani 0.568(5) 1 d D U P A 1
C14 C -0.2147(12) 0.1968(5) 0.1776(5) 0.100(3) Uani 0.568(5) 1 d D U P A 1
H14 H -0.293184 0.182326 0.187182 0.120 Uiso 0.568(5) 1 calc R . P A 1
C15 C -0.1646(19) 0.1792(14) 0.1336(8) 0.110(5) Uani 0.568(5) 1 d D U P A 1
H15 H -0.206311 0.149257 0.116132 0.132 Uiso 0.568(5) 1 calc R . P A 1
C16 C -0.0538(11) 0.2059(5) 0.1158(5) 0.092(3) Uani 0.568(5) 1 d D U P A 1
H16 H -0.027652 0.197724 0.085449 0.111 Uiso 0.568(5) 1 calc R . P A 1
C17 C 0.5766(17) 0.3560(12) 0.2014(7) 0.087(4) Uani 0.568(5) 1 d D U P A 1
C18 C 0.6585(14) 0.3960(8) 0.2243(5) 0.095(4) Uani 0.568(5) 1 d D U P A 1
H18 H 0.636808 0.412137 0.253256 0.114 Uiso 0.568(5) 1 calc R . P A 1
C19 C 0.7723(14) 0.4120(8) 0.2040(7) 0.107(4) Uani 0.568(5) 1 d D U P A 1
H19 H 0.828299 0.436872 0.220512 0.128 Uiso 0.568(5) 1 calc R . P A 1
C20 C 0.8053(13) 0.3921(7) 0.1597(6) 0.107(4) Uani 0.568(5) 1 d D U P A 1
C21 C 0.7242(13) 0.3489(7) 0.1380(5) 0.094(3) Uani 0.568(5) 1 d D U P A 1
C22 C 0.6118(15) 0.3281(8) 0.1589(6) 0.080(4) Uani 0.568(5) 1 d D U P A 1
C23 C 0.5397(16) 0.2821(7) 0.1339(5) 0.075(4) Uani 0.568(5) 1 d D U P A 1
H23 H 0.467901 0.265806 0.147908 0.090 Uiso 0.568(5) 1 calc R . P A 1
C24 C 0.5723(12) 0.2618(7) 0.0909(4) 0.083(3) Uani 0.568(5) 1 d D U P A 1
H24 H 0.520908 0.233161 0.075784 0.100 Uiso 0.568(5) 1 calc R . P A 1
C25 C 0.6817(12) 0.2829(8) 0.0687(4) 0.099(4) Uani 0.568(5) 1 d D U P A 1
C26 C 0.7569(13) 0.3265(8) 0.0917(5) 0.105(4) Uani 0.568(5) 1 d D U P A 1
C27 C 0.9214(16) 0.4110(11) 0.1385(7) 0.129(5) Uani 0.568(5) 1 d D U P A 1
H27 H 0.976085 0.437659 0.154090 0.155 Uiso 0.568(5) 1 calc R . P A 1
C28 C 0.9498(14) 0.3900(9) 0.0964(8) 0.134(5) Uani 0.568(5) 1 d D U P A 1
H28 H 1.023944 0.403679 0.082527 0.161 Uiso 0.568(5) 1 calc R . P A 1
C29 C 0.8727(13) 0.3475(8) 0.0714(6) 0.126(4) Uani 0.568(5) 1 d D U P A 1
C30 C 0.9093(16) 0.3242(12) 0.0288(8) 0.140(6) Uani 0.568(5) 1 d D U P A 1
H30 H 0.987357 0.335090 0.016462 0.167 Uiso 0.568(5) 1 calc R . P A 1
C31 C 0.8285(14) 0.2836(10) 0.0037(6) 0.148(5) Uani 0.568(5) 1 d D U P A 1
H31 H 0.849764 0.271662 -0.026476 0.177 Uiso 0.568(5) 1 calc R . P A 1
C32 C 0.7165(13) 0.2612(9) 0.0241(4) 0.117(4) Uani 0.568(5) 1 d D U P A 1
H32 H 0.666368 0.232613 0.008481 0.141 Uiso 0.568(5) 1 calc R . P A 1
C76A C 0.0278(8) 0.5614(5) 0.5418(4) 0.085(3) Uani 0.432(5) 1 d . U P A 2
C77A C -0.0151(11) 0.5694(6) 0.4964(4) 0.117(5) Uani 0.432(5) 1 d G U P A 2
H77A H 0.033266 0.591496 0.475103 0.141 Uiso 0.432(5) 1 calc R . P A 2
C78A C -0.1302(13) 0.5443(7) 0.4829(4) 0.137(6) Uani 0.432(5) 1 d G U P A 2
H78A H -0.158877 0.549591 0.452556 0.164 Uiso 0.432(5) 1 calc R . P A 2
C79A C -0.2024(10) 0.5112(7) 0.5148(6) 0.157(7) Uani 0.432(5) 1 d G U P A 2
H79A H -0.279436 0.494378 0.505746 0.189 Uiso 0.432(5) 1 calc R . P A 2
C80A C -0.1595(11) 0.5032(6) 0.5602(5) 0.131(6) Uani 0.432(5) 1 d G U P A 2
H80A H -0.207854 0.481070 0.581484 0.158 Uiso 0.432(5) 1 calc R . P A 2
C81A C -0.0444(11) 0.5283(6) 0.5737(3) 0.110(4) Uani 0.432(5) 1 d G U P A 2
H81A H -0.015711 0.522975 0.604033 0.133 Uiso 0.432(5) 1 calc R . P A 2
C1A C 0.1967(16) 0.3544(10) 0.2253(6) 0.070(4) Uani 0.432(5) 1 d D U P A 2
C2A C 0.1303(17) 0.3649(10) 0.2667(5) 0.091(4) Uani 0.432(5) 1 d D U P A 2
H2A H 0.162274 0.392424 0.288646 0.109 Uiso 0.432(5) 1 calc R . P A 2
C3A C 0.0164(19) 0.3343(11) 0.2753(6) 0.083(4) Uani 0.432(5) 1 d D U P A 2
H3A H -0.025416 0.341985 0.303167 0.099 Uiso 0.432(5) 1 calc R . P A 2
C4A C -0.0360(14) 0.2937(8) 0.2444(5) 0.080(3) Uani 0.432(5) 1 d D U P A 2
C5A C 0.0280(15) 0.2846(7) 0.2012(5) 0.070(3) Uani 0.432(5) 1 d D U P A 2
C6A C 0.143(2) 0.3152(13) 0.1917(7) 0.068(4) Uani 0.432(5) 1 d D U P A 2
C7A C 0.201(3) 0.305(2) 0.1472(9) 0.066(5) Uani 0.432(5) 1 d D U P A 2
H7A H 0.276041 0.325184 0.139804 0.079 Uiso 0.432(5) 1 calc R . P A 2
C8A C 0.149(2) 0.2653(11) 0.1157(6) 0.076(5) Uani 0.432(5) 1 d D U P A 2
H8A H 0.189975 0.259163 0.087366 0.091 Uiso 0.432(5) 1 calc R . P A 2
C9A C 0.0351(15) 0.2332(8) 0.1245(6) 0.085(4) Uani 0.432(5) 1 d D U P A 2
C10A C -0.0243(14) 0.2436(7) 0.1668(6) 0.079(4) Uani 0.432(5) 1 d D U P A 2
C11A C -0.149(2) 0.2611(14) 0.2537(8) 0.098(6) Uani 0.432(5) 1 d D U P A 2
H11A H -0.185539 0.263940 0.282964 0.118 Uiso 0.432(5) 1 calc R . P A 2
C12A C -0.2028(16) 0.2262(8) 0.2208(6) 0.101(4) Uani 0.432(5) 1 d D U P A 2
H12A H -0.282375 0.209639 0.226371 0.122 Uiso 0.432(5) 1 calc R . P A 2
C13A C -0.1424(16) 0.2134(8) 0.1774(7) 0.103(4) Uani 0.432(5) 1 d D U P A 2
C14A C -0.199(3) 0.179(2) 0.1423(11) 0.119(7) Uani 0.432(5) 1 d D U P A 2
H14A H -0.279900 0.163057 0.146789 0.143 Uiso 0.432(5) 1 calc R . P A 2
C15A C -0.135(2) 0.1669(10) 0.0996(9) 0.146(7) Uani 0.432(5) 1 d D U P A 2
H15A H -0.171803 0.141612 0.077203 0.175 Uiso 0.432(5) 1 calc R . P A 2
C16A C -0.0164(19) 0.1933(9) 0.0914(7) 0.126(6) Uani 0.432(5) 1 d D U P A 2
H16A H 0.027493 0.184357 0.064202 0.151 Uiso 0.432(5) 1 calc R . P A 2
C17A C 0.562(2) 0.3609(16) 0.2117(8) 0.084(4) Uani 0.432(5) 1 d D U P A 2
C18A C 0.6295(19) 0.3996(12) 0.2407(5) 0.084(4) Uani 0.432(5) 1 d D U P A 2
H18A H 0.597639 0.410069 0.269795 0.101 Uiso 0.432(5) 1 calc R . P A 2
C19A C 0.7468(17) 0.4232(11) 0.2261(5) 0.091(4) Uani 0.432(5) 1 d D U P A 2
H19A H 0.791560 0.449202 0.245970 0.109 Uiso 0.432(5) 1 calc R . P A 2
C20A C 0.7986(14) 0.4082(9) 0.1819(5) 0.082(4) Uani 0.432(5) 1 d D U P A 2
C21A C 0.7270(15) 0.3704(9) 0.1529(5) 0.082(4) Uani 0.432(5) 1 d D U P A 2
C22A C 0.6081(19) 0.3471(11) 0.1668(7) 0.076(5) Uani 0.432(5) 1 d D U P A 2
C23A C 0.545(2) 0.3056(11) 0.1352(7) 0.086(6) Uani 0.432(5) 1 d D U P A 2
H23A H 0.467717 0.288657 0.143834 0.103 Uiso 0.432(5) 1 calc R . P A 2
C24A C 0.5945(18) 0.2905(11) 0.0930(7) 0.102(6) Uani 0.432(5) 1 d D U P A 2
H24A H 0.549006 0.264244 0.073626 0.122 Uiso 0.432(5) 1 calc R . P A 2
C25A C 0.7107(17) 0.3128(12) 0.0776(6) 0.104(5) Uani 0.432(5) 1 d D U P A 2
C26A C 0.7762(13) 0.3518(8) 0.1073(5) 0.086(4) Uani 0.432(5) 1 d D U P A 2
C27A C 0.9187(15) 0.4302(9) 0.1677(6) 0.107(4) Uani 0.432(5) 1 d D U P A 2
H27A H 0.965074 0.456019 0.187170 0.128 Uiso 0.432(5) 1 calc R . P A 2
C28A C 0.966(2) 0.4136(13) 0.1256(7) 0.114(5) Uani 0.432(5) 1 d D U P A 2
H28A H 1.047230 0.425592 0.117660 0.137 Uiso 0.432(5) 1 calc R . P A 2
C29A C 0.8938(15) 0.3781(12) 0.0930(6) 0.111(5) Uani 0.432(5) 1 d D U P A 2
C30A C 0.9451(17) 0.3656(12) 0.0490(7) 0.134(6) Uani 0.432(5) 1 d D U P A 2
H30A H 1.023377 0.380851 0.039937 0.161 Uiso 0.432(5) 1 calc R . P A 2
C31A C 0.869(2) 0.3279(14) 0.0189(8) 0.123(6) Uani 0.432(5) 1 d D U P A 2
H31A H 0.896267 0.321859 -0.011587 0.148 Uiso 0.432(5) 1 calc R . P A 2
C32A C 0.7568(17) 0.2996(12) 0.0331(6) 0.122(5) Uani 0.432(5) 1 d D U P A 2
H32A H 0.713717 0.272764 0.013393 0.147 Uiso 0.432(5) 1 calc R . P A 2
C1B C -0.1357(13) 0.4389(8) 0.6062(8) 0.172(9) Uani 0.568(5) 1 d . U P A 1
H1BA H -0.174803 0.430189 0.576711 0.259 Uiso 0.568(5) 1 calc GR . P A 1
H1BB H -0.165063 0.478118 0.617597 0.259 Uiso 0.568(5) 1 calc GR . P A 1
H1BC H -0.157175 0.406932 0.628049 0.259 Uiso 0.568(5) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O59 C58 1.228(7) . ?
O37 C36 1.214(6) . ?
O73 C72 1.218(5) . ?
O65 C64 1.233(7) . ?
O53 C52 1.229(5) . ?
O74 C72 1.335(7) . ?
O74 C75 1.426(8) . ?
O47 C46 1.221(7) . ?
O41 C40 1.242(6) . ?
N45 H45 0.8600 . ?
N45 C46 1.329(8) . ?
N45 C42 1.466(7) . ?
N71 H71 0.8600 . ?
N71 C66 1.475(8) . ?
N71 C72 1.344(7) . ?
N63 H63 0.8600 . ?
N63 C64 1.328(7) . ?
N63 C60 1.476(8) . ?
N38 H38 0.8600 . ?
N38 C33 1.456(7) . ?
N38 C36 1.330(8) . ?
N39 H39 0.8600 . ?
N39 C40 1.334(8) . ?
N39 C34 1.464(6) . ?
N51 H51 0.8600 . ?
N51 C52 1.344(6) . ?
N51 C48 1.442(7) . ?
N57 H57 0.8600 . ?
N57 C58 1.322(7) . ?
N57 C54 1.464(7) . ?
C46 C48 1.545(8) . ?
C52 C54 1.533(7) . ?
C40 C42 1.558(8) . ?
C58 C60 1.550(10) . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 C33 1.524(8) . ?
C34 C17 1.601(17) . ?
C34 C17A 1.38(2) . ?
C48 C49 1.543(6) . ?
C48 C50 1.510(9) . ?
C64 C66 1.539(7) . ?
C54 C55 1.526(8) . ?
C54 C56 1.520(7) . ?
C66 C67 1.507(8) . ?
C66 C68 1.550(7) . ?
C42 C43 1.505(10) . ?
C42 C44 1.526(8) . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 C1 1.371(15) . ?
C33 C1A 1.727(18) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C68 H68 0.9800 . ?
C68 C70 1.556(12) . ?
C68 C69 1.549(14) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.488(9) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 C60 1.530(11) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 C60 1.527(11) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C75 H75D 0.9700 . ?
C75 C76 1.492(8) . ?
C75 C76A 1.622(11) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O3C C2C 1.373(10) . ?
O3C C4C 1.478(11) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2C C1C 1.488(13) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4C C5C 1.411(13) . ?
C5C H5CA 0.9600 . ?
C5C H5CB 0.9600 . ?
C5C H5CC 0.9600 . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
O2B H2B 0.8200 . ?
O2B C1B 1.417(14) . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C77 H77 0.9300 . ?
C77 C78 1.3900 . ?
C78 H78 0.9300 . ?
C78 C79 1.3900 . ?
C79 H79 0.9300 . ?
C79 C80 1.3900 . ?
C80 H80 0.9300 . ?
C80 C81 1.3900 . ?
C81 H81 0.9300 . ?
C1 C2 1.395(14) . ?
C1 C6 1.413(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.419(15) . ?
C4 C5 1.404(15) . ?
C4 C11 1.393(15) . ?
C5 C6 1.401(13) . ?
C5 C10 1.450(12) . ?
C6 C7 1.438(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.349(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.409(14) . ?
C9 C10 1.402(14) . ?
C9 C16 1.386(13) . ?
C10 C13 1.424(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.342(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.435(19) . ?
C13 C14 1.385(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(13) . ?
C17 C22 1.412(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(18) . ?
C20 C21 1.412(15) . ?
C20 C27 1.432(17) . ?
C21 C22 1.407(14) . ?
C21 C26 1.457(17) . ?
C22 C23 1.443(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.356(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(13) . ?
C25 C26 1.398(16) . ?
C25 C32 1.411(15) . ?
C26 C29 1.432(15) . ?
C27 H27 0.9300 . ?
C27 C28 1.33(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.42(2) . ?
C29 C30 1.38(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.42(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.409(16) . ?
C32 H32 0.9300 . ?
C76A C77A 1.3900 . ?
C76A C81A 1.3900 . ?
C77A H77A 0.9300 . ?
C77A C78A 1.3900 . ?
C78A H78A 0.9300 . ?
C78A C79A 1.3900 . ?
C79A H79A 0.9300 . ?
C79A C80A 1.3900 . ?
C80A H80A 0.9300 . ?
C80A C81A 1.3900 . ?
C81A H81A 0.9300 . ?
C1A C2A 1.399(14) . ?
C1A C6A 1.402(16) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.40(2) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.363(19) . ?
C4A C5A 1.428(14) . ?
C4A C11A 1.410(19) . ?
C5A C6A 1.417(16) . ?
C5A C10A 1.437(17) . ?
C6A C7A 1.436(15) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.358(16) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.416(16) . ?
C9A C10A 1.385(16) . ?
C9A C16A 1.393(17) . ?
C10A C13A 1.443(16) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.34(2) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.43(2) . ?
C13A C14A 1.39(2) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.42(3) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.399(19) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.380(17) . ?
C17A C22A 1.410(16) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.407(18) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.419(17) . ?
C20A C21A 1.391(18) . ?
C20A C27A 1.418(18) . ?
C21A C22A 1.413(16) . ?
C21A C26A 1.465(15) . ?
C22A C23A 1.441(17) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.358(16) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.394(18) . ?
C25A C26A 1.384(18) . ?
C25A C32A 1.396(16) . ?
C26A C29A 1.430(18) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.36(2) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.43(2) . ?
C29A C30A 1.40(2) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.43(3) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.40(2) . ?
C32A H32A 0.9300 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 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
C72 O74 C75 115.4(4) . . ?
C46 N45 H45 118.5 . . ?
C46 N45 C42 122.9(5) . . ?
C42 N45 H45 118.5 . . ?
C66 N71 H71 118.1 . . ?
C72 N71 H71 118.1 . . ?
C72 N71 C66 123.7(4) . . ?
C64 N63 H63 119.9 . . ?
C64 N63 C60 120.3(6) . . ?
C60 N63 H63 119.9 . . ?
C33 N38 H38 118.1 . . ?
C36 N38 H38 118.1 . . ?
C36 N38 C33 123.9(4) . . ?
C40 N39 H39 118.9 . . ?
C40 N39 C34 122.2(4) . . ?
C34 N39 H39 118.9 . . ?
C52 N51 H51 117.9 . . ?
C52 N51 C48 124.3(4) . . ?
C48 N51 H51 117.9 . . ?
C58 N57 H57 118.6 . . ?
C58 N57 C54 122.8(4) . . ?
C54 N57 H57 118.6 . . ?
O47 C46 N45 122.5(5) . . ?
O47 C46 C48 119.1(6) . . ?
N45 C46 C48 118.3(5) . . ?
O53 C52 N51 122.7(5) . . ?
O53 C52 C54 122.0(4) . . ?
N51 C52 C54 115.0(4) . . ?
O41 C40 N39 122.6(5) . . ?
O41 C40 C42 119.4(5) . . ?
N39 C40 C42 117.8(5) . . ?
O59 C58 N57 121.5(6) . . ?
O59 C58 C60 120.8(6) . . ?
N57 C58 C60 117.7(5) . . ?
N39 C34 H34 104.7 . . ?
N39 C34 H34A 108.2 . . ?
N39 C34 C33 110.8(5) . . ?
N39 C34 C17 115.8(9) . . ?
C33 C34 H34 104.7 . . ?
C33 C34 H34A 108.2 . . ?
C33 C34 C17 114.6(12) . . ?
C17 C34 H34 104.7 . . ?
C17A C34 N39 108.7(14) . . ?
C17A C34 H34A 108.2 . . ?
C17A C34 C33 112.5(18) . . ?
N51 C48 C46 111.2(5) . . ?
N51 C48 C49 107.1(4) . . ?
N51 C48 C50 112.2(5) . . ?
C49 C48 C46 106.3(4) . . ?
C50 C48 C46 109.8(5) . . ?
C50 C48 C49 109.9(5) . . ?
O65 C64 N63 123.7(5) . . ?
O65 C64 C66 120.4(5) . . ?
N63 C64 C66 115.9(5) . . ?
N57 C54 C52 110.3(4) . . ?
N57 C54 C55 108.2(3) . . ?
N57 C54 C56 109.6(5) . . ?
C55 C54 C52 107.6(5) . . ?
C56 C54 C52 111.1(4) . . ?
C56 C54 C55 110.0(5) . . ?
N71 C66 C64 109.3(4) . . ?
N71 C66 C67 111.0(5) . . ?
N71 C66 C68 106.7(5) . . ?
C64 C66 C68 108.9(5) . . ?
C67 C66 C64 108.2(4) . . ?
C67 C66 C68 112.7(5) . . ?
N45 C42 C40 109.2(5) . . ?
N45 C42 C43 108.9(5) . . ?
N45 C42 C44 110.6(5) . . ?
C43 C42 C40 106.0(5) . . ?
C43 C42 C44 111.9(6) . . ?
C44 C42 C40 110.1(5) . . ?
N38 C33 C34 112.2(4) . . ?
N38 C33 H33 108.0 . . ?
N38 C33 H33A 106.0 . . ?
N38 C33 C1A 118.4(7) . . ?
C34 C33 H33 108.0 . . ?
C34 C33 H33A 106.0 . . ?
C34 C33 C1A 107.5(8) . . ?
C1 C33 N38 108.2(7) . . ?
C1 C33 C34 112.3(11) . . ?
C1 C33 H33 108.0 . . ?
C1A C33 H33A 106.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C66 C68 H68 107.8 . . ?
C66 C68 C70 111.5(7) . . ?
C70 C68 H68 107.8 . . ?
C69 C68 C66 111.1(6) . . ?
C69 C68 H68 107.8 . . ?
C69 C68 C70 110.6(8) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O73 C72 O74 123.3(5) . . ?
O73 C72 N71 123.6(5) . . ?
O74 C72 N71 113.1(4) . . ?
N63 C60 C58 111.7(5) . . ?
N63 C60 C62 109.7(7) . . ?
N63 C60 C61 106.2(6) . . ?
C62 C60 C58 110.4(7) . . ?
C61 C60 C58 108.4(6) . . ?
C61 C60 C62 110.3(6) . . ?
O37 C36 N38 120.6(6) . . ?
O37 C36 C35 122.6(7) . . ?
N38 C36 C35 116.8(5) . . ?
O74 C75 H75A 106.4 . . ?
O74 C75 H75B 106.4 . . ?
O74 C75 H75C 113.2 . . ?
O74 C75 H75D 113.2 . . ?
O74 C75 C76 123.6(7) . . ?
O74 C75 C76A 92.4(6) . . ?
H75A C75 H75B 106.5 . . ?
H75C C75 H75D 110.6 . . ?
C76 C75 H75A 106.4 . . ?
C76 C75 H75B 106.4 . . ?
C76A C75 H75C 113.2 . . ?
C76A C75 H75D 113.2 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2C O3C C4C 111.4(7) . . ?
O3C C2C H2CA 110.1 . . ?
O3C C2C H2CB 110.1 . . ?
O3C C2C C1C 108.1(8) . . ?
H2CA C2C H2CB 108.4 . . ?
C1C C2C H2CA 110.1 . . ?
C1C C2C H2CB 110.1 . . ?
O3C C4C H4CA 110.4 . . ?
O3C C4C H4CB 110.4 . . ?
H4CA C4C H4CB 108.6 . . ?
C5C C4C O3C 106.6(9) . . ?
C5C C4C H4CA 110.4 . . ?
C5C C4C H4CB 110.4 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C1B O2B H2B 109.5 . . ?
C77 C76 C75 124.0(5) . . ?
C77 C76 C81 120.0 . . ?
C81 C76 C75 116.0(5) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C76 C81 H81 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
C33 C1 C2 121.2(10) . . ?
C33 C1 C6 120.9(11) . . ?
C2 C1 C6 117.5(11) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.5(11) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(11) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 116.9(11) . . ?
C11 C4 C3 122.7(13) . . ?
C11 C4 C5 120.5(12) . . ?
C4 C5 C10 119.4(10) . . ?
C6 C5 C4 122.0(10) . . ?
C6 C5 C10 118.6(9) . . ?
C1 C6 C7 120.6(11) . . ?
C5 C6 C1 120.1(11) . . ?
C5 C6 C7 119.3(11) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(12) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.6(12) . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 118.1(9) . . ?
C16 C9 C8 121.6(12) . . ?
C16 C9 C10 120.3(11) . . ?
C9 C10 C5 120.8(8) . . ?
C9 C10 C13 121.0(11) . . ?
C13 C10 C5 118.2(10) . . ?
C4 C11 H11 119.1 . . ?
C12 C11 C4 121.8(12) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(11) . . ?
C13 C12 H12 119.6 . . ?
C10 C13 C12 119.3(11) . . ?
C14 C13 C10 119.1(13) . . ?
C14 C13 C12 121.5(12) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(13) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(14) . . ?
C16 C15 H15 119.1 . . ?
C9 C16 C15 118.5(13) . . ?
C9 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C34 119.2(12) . . ?
C18 C17 C22 120.5(14) . . ?
C22 C17 C34 120.3(10) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(14) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 121.9(13) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 117.1(12) . . ?
C19 C20 C27 121.1(14) . . ?
C21 C20 C27 121.6(15) . . ?
C20 C21 C26 118.5(12) . . ?
C22 C21 C20 122.6(13) . . ?
C22 C21 C26 118.9(11) . . ?
C17 C22 C23 125.6(11) . . ?
C21 C22 C17 117.1(12) . . ?
C21 C22 C23 117.2(12) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.7(12) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(12) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C32 121.4(12) . . ?
C26 C25 C24 118.5(11) . . ?
C26 C25 C32 120.1(12) . . ?
C25 C26 C21 121.3(10) . . ?
C25 C26 C29 120.7(14) . . ?
C29 C26 C21 118.0(13) . . ?
C20 C27 H27 120.5 . . ?
C28 C27 C20 118.9(16) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 118.3 . . ?
C27 C28 C29 123.4(14) . . ?
C29 C28 H28 118.3 . . ?
C28 C29 C26 119.4(15) . . ?
C30 C29 C26 119.1(16) . . ?
C30 C29 C28 121.4(14) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(15) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(16) . . ?
C32 C31 H31 119.8 . . ?
C25 C32 H32 120.5 . . ?
C31 C32 C25 119.0(15) . . ?
C31 C32 H32 120.5 . . ?
C77A C76A C75 108.5(7) . . ?
C77A C76A C81A 120.0 . . ?
C81A C76A C75 130.1(7) . . ?
C76A C77A H77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C79A C78A C77A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C78A C79A H79A 120.0 . . ?
C78A C79A C80A 120.0 . . ?
C80A C79A H79A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C76A C81A H81A 120.0 . . ?
C80A C81A C76A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C2A C1A C33 120.4(14) . . ?
C2A C1A C6A 118.6(15) . . ?
C6A C1A C33 121.0(10) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.5(15) . . ?
C3A C2A H2A 119.8 . . ?
C2A C3A H3A 118.6 . . ?
C4A C3A C2A 122.7(15) . . ?
C4A C3A H3A 118.6 . . ?
C3A C4A C5A 117.4(13) . . ?
C3A C4A C11A 122.9(15) . . ?
C11A C4A C5A 119.7(16) . . ?
C4A C5A C10A 120.0(13) . . ?
C6A C5A C4A 120.9(14) . . ?
C6A C5A C10A 119.2(11) . . ?
C1A C6A C5A 119.8(14) . . ?
C1A C6A C7A 122.3(13) . . ?
C5A C6A C7A 117.9(14) . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A C6A 121.1(16) . . ?
C8A C7A H7A 119.5 . . ?
C7A C8A H8A 118.8 . . ?
C7A C8A C9A 122.3(14) . . ?
C9A C8A H8A 118.8 . . ?
C10A C9A C8A 117.8(12) . . ?
C10A C9A C16A 121.2(13) . . ?
C16A C9A C8A 121.0(14) . . ?
C5A C10A C13A 117.8(14) . . ?
C9A C10A C5A 121.7(11) . . ?
C9A C10A C13A 120.5(14) . . ?
C4A C11A H11A 119.6 . . ?
C12A C11A C4A 120.8(17) . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A H12A 118.9 . . ?
C11A C12A C13A 122.1(16) . . ?
C13A C12A H12A 118.9 . . ?
C12A C13A C10A 119.1(16) . . ?
C14A C13A C10A 117.6(16) . . ?
C14A C13A C12A 122.8(16) . . ?
C13A C14A H14A 119.5 . . ?
C13A C14A C15A 120.9(19) . . ?
C15A C14A H14A 119.5 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0(19) . . ?
C16A C15A H15A 120.0 . . ?
C9A C16A C15A 119.3(17) . . ?
C9A C16A H16A 120.3 . . ?
C15A C16A H16A 120.3 . . ?
C34 C17A C22A 119.6(15) . . ?
C18A C17A C34 120.4(14) . . ?
C18A C17A C22A 119.7(16) . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.1(14) . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 119.2 . . ?
C18A C19A C20A 121.6(15) . . ?
C20A C19A H19A 119.2 . . ?
C21A C20A C19A 117.2(14) . . ?
C21A C20A C27A 120.9(14) . . ?
C27A C20A C19A 121.9(16) . . ?
C20A C21A C22A 121.7(12) . . ?
C20A C21A C26A 120.1(13) . . ?
C22A C21A C26A 118.1(13) . . ?
C17A C22A C21A 119.6(14) . . ?
C17A C22A C23A 123.0(15) . . ?
C21A C22A C23A 117.2(14) . . ?
C22A C23A H23A 119.0 . . ?
C24A C23A C22A 122.0(16) . . ?
C24A C23A H23A 119.0 . . ?
C23A C24A H24A 118.6 . . ?
C23A C24A C25A 122.8(16) . . ?
C25A C24A H24A 118.6 . . ?
C24A C25A C32A 121.9(16) . . ?
C26A C25A C24A 117.1(13) . . ?
C26A C25A C32A 120.8(16) . . ?
C25A C26A C21A 122.6(12) . . ?
C25A C26A C29A 120.1(14) . . ?
C29A C26A C21A 117.2(14) . . ?
C20A C27A H27A 120.1 . . ?
C28A C27A C20A 119.9(17) . . ?
C28A C27A H27A 120.1 . . ?
C27A C28A H28A 119.0 . . ?
C27A C28A C29A 121.9(16) . . ?
C29A C28A H28A 119.0 . . ?
C28A C29A C26A 119.4(15) . . ?
C30A C29A C26A 121.4(18) . . ?
C30A C29A C28A 119.1(16) . . ?
C29A C30A H30A 122.1 . . ?
C29A C30A C31A 115.8(18) . . ?
C31A C30A H30A 122.1 . . ?
C30A C31A H31A 118.4 . . ?
C32A C31A C30A 123.3(19) . . ?
C32A C31A H31A 118.4 . . ?
C25A C32A C31A 118.4(19) . . ?
C25A C32A H32A 120.8 . . ?
C31A C32A H32A 120.8 . . ?
O2B C1B H1BA 109.5 . . ?
O2B C1B H1BB 109.5 . . ?
O2B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N45 H45 O59 0.86 2.22 3.048(7) 160.9 . yes
N71 H71 O37 0.86 2.05 2.892(6) 164.4 2_565 yes
N38 H38 O53 0.86 2.10 2.956(4) 173.3 . yes
N39 H39 O53 0.86 2.33 3.173(5) 168.4 . yes
N51 H51 O65 0.86 2.21 3.005(5) 154.6 . yes
N57 H57 O73 0.86 2.04 2.855(5) 156.9 . yes
O2B H2B O37 0.82 2.18 2.972(12) 163.3 2_565 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.743
_oxdiff_exptl_absorpt_empirical_full_min 0.389
