# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20210424chen_czpz3755_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2106790'
loop_
_audit_author_name
_audit_author_address
'Shuo Li'
;shanghai University
China
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 N2 O4'
_chemical_formula_weight         558.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.537(2)
_cell_length_b                   13.782(3)
_cell_length_c                   22.883(4)
_cell_angle_alpha                76.480(4)
_cell_angle_beta                 80.728(3)
_cell_angle_gamma                69.280(3)
_cell_volume                     3296.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3905
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.48

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24994
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.919
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11534
_reflns_number_gt                6749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11534
_refine_ls_number_parameters     872
_refine_ls_number_restraints     662
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6902(4) -0.4223(3) 0.5409(2) 0.0587(13) Uani 1 1 d . U . . .
H1A H 0.735400 -0.493292 0.532579 0.088 Uiso 1 1 calc R U . . .
H1B H 0.730388 -0.372532 0.516446 0.088 Uiso 1 1 calc R U . . .
H1C H 0.690921 -0.422945 0.583774 0.088 Uiso 1 1 calc R U . . .
C2 C 0.5585(4) -0.3887(3) 0.52555(19) 0.0415(10) Uani 1 1 d . U . . .
H2A H 0.556380 -0.387703 0.482327 0.050 Uiso 1 1 calc R U . . .
H2B H 0.516731 -0.438349 0.549966 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3739(3) -0.2353(3) 0.52976(15) 0.0300(8) Uani 1 1 d . U . . .
C4 C 0.3053(3) -0.2829(3) 0.50917(16) 0.0339(9) Uani 1 1 d . U . . .
H4A H 0.342487 -0.353577 0.502993 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1817(3) -0.2275(3) 0.49743(17) 0.0376(9) Uani 1 1 d . U . . .
C6 C 0.1260(4) -0.1263(3) 0.50777(19) 0.0466(11) Uani 1 1 d . U . . .
H6A H 0.041661 -0.088440 0.500161 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1959(3) -0.0803(3) 0.52969(18) 0.0426(10) Uani 1 1 d . U . . .
H7A H 0.156890 -0.010620 0.537289 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3194(3) -0.1314(3) 0.54090(16) 0.0313(8) Uani 1 1 d . U . . .
C9 C -0.0394(4) -0.2968(4) 0.4311(2) 0.0699(15) Uani 1 1 d . U . . .
H9A H -0.123886 -0.260210 0.418574 0.105 Uiso 1 1 calc R U . . .
H9B H 0.017540 -0.317904 0.396136 0.105 Uiso 1 1 calc R U . . .
H9C H -0.038414 -0.359772 0.461937 0.105 Uiso 1 1 calc R U . . .
C10 C 0.0010(4) -0.2243(3) 0.4565(2) 0.0508(11) Uani 1 1 d . U . . .
H10A H 0.000023 -0.160270 0.425710 0.061 Uiso 1 1 calc R U . . .
H10B H -0.056148 -0.202300 0.491766 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3881(3) -0.0777(3) 0.56506(16) 0.0303(8) Uani 1 1 d . U . . .
C12 C 0.4714(3) -0.1333(3) 0.60883(16) 0.0314(8) Uani 1 1 d . U . . .
H12A H 0.485296 -0.206674 0.623161 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5340(3) -0.0837(3) 0.63164(16) 0.0312(8) Uani 1 1 d . U . . .
H13A H 0.589848 -0.123298 0.661617 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5166(3) 0.0245(3) 0.61135(15) 0.0276(8) Uani 1 1 d . U . . .
C15 C 0.4302(3) 0.0818(3) 0.56907(15) 0.0294(8) Uani 1 1 d . U . . .
H15A H 0.414126 0.155704 0.556000 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3672(3) 0.0313(3) 0.54588(16) 0.0319(8) Uani 1 1 d . U . . .
H16A H 0.309414 0.071139 0.516760 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5918(3) 0.0733(3) 0.63337(15) 0.0280(8) Uani 1 1 d . U . . .
C18 C 0.7143(3) 0.0155(3) 0.64343(17) 0.0360(9) Uani 1 1 d . U . . .
C19 C 0.7818(4) -0.0818(3) 0.62196(19) 0.0427(10) Uani 1 1 d . U . . .
C20 C 0.7903(4) 0.0459(3) 0.6748(2) 0.0448(10) Uani 1 1 d . U . . .
C21 C 0.5380(3) 0.1828(3) 0.64489(15) 0.0279(8) Uani 1 1 d . U . . .
C22 C 0.6103(3) 0.2483(3) 0.63310(15) 0.0299(8) Uani 1 1 d . U . . .
H22A H 0.695097 0.222068 0.618349 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5607(3) 0.3510(3) 0.64250(15) 0.0299(8) Uani 1 1 d . U . . .
H23A H 0.612268 0.394092 0.634005 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4357(3) 0.3935(3) 0.66433(15) 0.0276(8) Uani 1 1 d . U . . .
C25 C 0.3633(3) 0.3274(3) 0.67576(16) 0.0319(8) Uani 1 1 d . U . . .
H25A H 0.278705 0.353290 0.690873 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4124(3) 0.2252(3) 0.66550(16) 0.0309(8) Uani 1 1 d . U . . .
H26A H 0.360269 0.182825 0.672513 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3906(3) 0.5027(3) 0.67685(15) 0.0289(8) Uani 1 1 d . U . . .
C28 C 0.4693(3) 0.5384(3) 0.70042(15) 0.0304(8) Uani 1 1 d . U . . .
H28A H 0.551400 0.492169 0.707353 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4327(3) 0.6381(3) 0.71408(15) 0.0304(8) Uani 1 1 d . U . . .
H29A H 0.488755 0.659689 0.729977 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3129(3) 0.7060(3) 0.70423(16) 0.0318(8) Uani 1 1 d . U . . .
C31 C 0.2314(3) 0.6756(3) 0.67952(16) 0.0340(9) Uani 1 1 d . U . . .
H31A H 0.149975 0.723000 0.672184 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2704(3) 0.5750(3) 0.66564(16) 0.0317(8) Uani 1 1 d . U . . .
C33 C 0.0730(3) 0.6102(3) 0.62866(19) 0.0399(9) Uani 1 1 d . U . . .
H33A H 0.074249 0.676826 0.600922 0.048 Uiso 1 1 calc R U . . .
H33B H 0.025202 0.627474 0.667032 0.048 Uiso 1 1 calc R U . . .
C34 C 0.0155(4) 0.5519(4) 0.6011(2) 0.0547(12) Uani 1 1 d . U . . .
H34A H -0.070080 0.595919 0.592929 0.082 Uiso 1 1 calc R U . . .
H34B H 0.063835 0.535248 0.563236 0.082 Uiso 1 1 calc R U . . .
H34C H 0.015033 0.486142 0.629016 0.082 Uiso 1 1 calc R U . . .
C35 C 0.1656(4) 0.8808(3) 0.7067(2) 0.0454(10) Uani 1 1 d . U . . .
H35A H 0.096830 0.858891 0.731108 0.055 Uiso 1 1 calc R U . . .
H35B H 0.153864 0.891532 0.663476 0.055 Uiso 1 1 calc R U . . .
C36 C 0.1677(4) 0.9823(3) 0.7219(3) 0.0704(15) Uani 1 1 d . U . . .
H36A H 0.088749 1.038759 0.713101 0.106 Uiso 1 1 calc R U . . .
H36B H 0.179533 0.970384 0.764738 0.106 Uiso 1 1 calc R U . . .
H36C H 0.236289 1.002867 0.697438 0.106 Uiso 1 1 calc R U . . .
C37 C 0.2670(12) 0.9603(13) 0.9578(7) 0.081(4) Uani 0.506(11) 1 d D U P A 1
H37A H 0.228420 1.031772 0.966452 0.121 Uiso 0.506(11) 1 calc R U P A 1
H37B H 0.265824 0.962830 0.914728 0.121 Uiso 0.506(11) 1 calc R U P A 1
H37C H 0.220489 0.914786 0.981499 0.121 Uiso 0.506(11) 1 calc R U P A 1
C38 C 0.3996(12) 0.9164(9) 0.9743(7) 0.060(4) Uani 0.506(11) 1 d D U P A 1
H38A H 0.447591 0.961755 0.950631 0.072 Uiso 0.506(11) 1 calc R U P A 1
H38B H 0.402055 0.913498 1.017698 0.072 Uiso 0.506(11) 1 calc R U P A 1
C39 C 0.5780(7) 0.7586(7) 0.9621(4) 0.040(3) Uani 0.506(11) 1 d G U P A 1
C40 C 0.6556(9) 0.7997(6) 0.9819(4) 0.050(3) Uani 0.506(11) 1 d G U P A 1
H40A H 0.622063 0.865710 0.994614 0.060 Uiso 0.506(11) 1 calc R U P A 1
C41 C 0.7822(9) 0.7440(8) 0.9829(4) 0.059(3) Uani 0.506(11) 1 d G U P A 1
C42 C 0.8312(7) 0.6473(8) 0.9643(4) 0.066(3) Uani 0.506(11) 1 d G U P A 1
H42A H 0.917711 0.609318 0.964983 0.079 Uiso 0.506(11) 1 calc R U P A 1
C43 C 0.7536(8) 0.6063(7) 0.9445(4) 0.051(3) Uani 0.506(11) 1 d G U P A 1
H43A H 0.787128 0.540279 0.931744 0.062 Uiso 0.506(11) 1 calc R U P A 1
C44 C 0.6270(8) 0.6620(7) 0.9434(4) 0.042(3) Uani 0.506(11) 1 d G U P A 1
C45 C 0.9686(14) 0.7325(13) 1.0104(7) 0.087(4) Uani 0.506(11) 1 d D U P A 1
H45A H 0.996495 0.693691 0.976559 0.104 Uiso 0.506(11) 1 calc R U P A 1
H45B H 0.970341 0.678973 1.047890 0.104 Uiso 0.506(11) 1 calc R U P A 1
C46 C 1.0606(12) 0.7790(10) 1.0124(7) 0.115(4) Uani 0.506(11) 1 d D U P A 1
H46A H 1.141847 0.723628 1.016918 0.173 Uiso 0.506(11) 1 calc R U P A 1
H46B H 1.064599 0.830068 0.974934 0.173 Uiso 0.506(11) 1 calc R U P A 1
H46C H 1.038266 0.815248 1.046753 0.173 Uiso 0.506(11) 1 calc R U P A 1
C47 C 0.4510(9) 0.6807(6) 0.8807(5) 0.037(3) Uani 0.506(11) 1 d G U P A 1
H47A H 0.437798 0.754495 0.869962 0.044 Uiso 0.506(11) 1 calc R U P A 1
C48 C 0.3787(9) 0.6376(8) 0.8587(5) 0.031(3) Uani 0.506(11) 1 d G U P A 1
H48A H 0.315977 0.681917 0.832818 0.038 Uiso 0.506(11) 1 calc R U P A 1
C49 C 0.3980(10) 0.5297(8) 0.8744(6) 0.031(3) Uani 0.506(11) 1 d G U P A 1
C50 C 0.4898(11) 0.4649(6) 0.9123(7) 0.034(3) Uani 0.506(11) 1 d G U P A 1
H50A H 0.503001 0.391149 0.923056 0.041 Uiso 0.506(11) 1 calc R U P A 1
C51 C 0.5621(10) 0.5080(7) 0.9343(5) 0.039(3) Uani 0.506(11) 1 d G U P A 1
H51A H 0.624823 0.463726 0.960201 0.047 Uiso 0.506(11) 1 calc R U P A 1
C72 C 0.5428(9) 0.6159(7) 0.9186(5) 0.038(3) Uani 0.506(11) 1 d G U P A 1
C52 C 0.3335(4) 0.4754(3) 0.85360(16) 0.0383(9) Uani 1 1 d . U . . .
C53 C 0.2154(4) 0.5334(3) 0.83675(19) 0.0458(10) Uani 1 1 d . U . . .
C54 C 0.1477(5) 0.6397(4) 0.8461(2) 0.0693(15) Uani 1 1 d . U . . .
C55 C 0.1466(4) 0.4951(3) 0.8056(2) 0.0501(11) Uani 1 1 d . U . . .
C56 C 0.3852(3) 0.3626(3) 0.84701(16) 0.0333(8) Uani 1 1 d . U . . .
C57 C 0.3145(3) 0.2961(3) 0.86576(16) 0.0346(9) Uani 1 1 d . U . . .
H57A H 0.232508 0.322045 0.884102 0.042 Uiso 1 1 calc R U . . .
C58 C 0.3628(3) 0.1915(3) 0.85794(16) 0.0353(9) Uani 1 1 d . U . . .
H58A H 0.313132 0.146922 0.871110 0.042 Uiso 1 1 calc R U . . .
C59 C 0.4824(3) 0.1513(3) 0.83117(16) 0.0318(8) Uani 1 1 d . U . . .
C60 C 0.5545(3) 0.2183(3) 0.81368(16) 0.0341(9) Uani 1 1 d . U . . .
H60A H 0.636968 0.192341 0.795835 0.041 Uiso 1 1 calc R U . . .
C61 C 0.5073(3) 0.3209(3) 0.82202(16) 0.0338(9) Uani 1 1 d . U . . .
H61A H 0.558321 0.364516 0.810649 0.041 Uiso 1 1 calc R U . . .
C62 C 0.5273(3) 0.0422(3) 0.81850(16) 0.0328(8) Uani 1 1 d . U . . .
C63 C 0.6495(3) -0.0269(3) 0.82573(16) 0.0347(9) Uani 1 1 d . U . . .
C64 C 0.6895(3) -0.1264(3) 0.80977(16) 0.0357(9) Uani 1 1 d . U . . .
H64A H 0.772277 -0.172709 0.814944 0.043 Uiso 1 1 calc R U . . .
C65 C 0.6068(3) -0.1565(3) 0.78632(16) 0.0337(9) Uani 1 1 d . U . . .
C66 C 0.4846(3) -0.0918(3) 0.78077(16) 0.0357(9) Uani 1 1 d . U . . .
H66A H 0.427567 -0.114460 0.766375 0.043 Uiso 1 1 calc R U . . .
C67 C 0.4470(3) 0.0063(3) 0.79655(16) 0.0349(9) Uani 1 1 d . U . . .
H67A H 0.363273 0.050975 0.792291 0.042 Uiso 1 1 calc R U . . .
C68 C 0.8539(3) -0.0554(3) 0.85349(19) 0.0447(10) Uani 1 1 d . U . . .
H68A H 0.891745 -0.070480 0.813183 0.054 Uiso 1 1 calc R U . . .
H68B H 0.863142 -0.123371 0.881929 0.054 Uiso 1 1 calc R U . . .
C69 C 0.9167(4) 0.0068(4) 0.8746(2) 0.0673(14) Uani 1 1 d . U . . .
H69A H 1.005298 -0.033797 0.876994 0.101 Uiso 1 1 calc R U . . .
H69B H 0.907168 0.073778 0.846046 0.101 Uiso 1 1 calc R U . . .
H69C H 0.878680 0.021099 0.914516 0.101 Uiso 1 1 calc R U . . .
C70 C 0.7652(4) -0.3174(3) 0.7649(2) 0.0463(10) Uani 1 1 d . U . . .
H70A H 0.789833 -0.349929 0.806386 0.056 Uiso 1 1 calc R U . . .
H70B H 0.820676 -0.276748 0.744198 0.056 Uiso 1 1 calc R U . . .
C71 C 0.7730(4) -0.4010(4) 0.7309(3) 0.0744(16) Uani 1 1 d . U . . .
H71A H 0.858668 -0.449739 0.728521 0.112 Uiso 1 1 calc R U . . .
H71B H 0.717387 -0.440293 0.751876 0.112 Uiso 1 1 calc R U . . .
H71C H 0.748065 -0.367503 0.690020 0.112 Uiso 1 1 calc R U . . .
C38' C 0.4648(11) 0.8816(8) 0.9818(6) 0.056(3) Uani 0.494(11) 1 d D U P A 2
H38C H 0.504561 0.929824 0.954033 0.067 Uiso 0.494(11) 1 calc R U P A 2
H38D H 0.483065 0.876326 1.023497 0.067 Uiso 0.494(11) 1 calc R U P A 2
C39' C 0.6352(8) 0.7216(6) 0.9626(4) 0.042(3) Uani 0.494(11) 1 d G U P A 2
C40' C 0.7209(9) 0.7580(6) 0.9791(4) 0.045(3) Uani 0.494(11) 1 d G U P A 2
H40B H 0.694284 0.825538 0.989939 0.054 Uiso 0.494(11) 1 calc R U P A 2
C41' C 0.8455(9) 0.6957(7) 0.9798(4) 0.066(3) Uani 0.494(11) 1 d G U P A 2
C42' C 0.8845(7) 0.5969(7) 0.9639(4) 0.064(3) Uani 0.494(11) 1 d G U P A 2
H42B H 0.969629 0.554336 0.964349 0.077 Uiso 0.494(11) 1 calc R U P A 2
C43' C 0.7988(8) 0.5605(6) 0.9474(4) 0.056(3) Uani 0.494(11) 1 d G U P A 2
H43B H 0.825411 0.492986 0.936558 0.067 Uiso 0.494(11) 1 calc R U P A 2
C44' C 0.6742(8) 0.6228(6) 0.9467(4) 0.043(3) Uani 0.494(11) 1 d G U P A 2
C45' C 1.0466(12) 0.6806(11) 0.9997(6) 0.078(3) Uani 0.494(11) 1 d D U P A 2
H45C H 1.050503 0.639370 1.041428 0.094 Uiso 0.494(11) 1 calc R U P A 2
H45D H 1.072532 0.629700 0.971982 0.094 Uiso 0.494(11) 1 calc R U P A 2
C47' C 0.4956(9) 0.6534(6) 0.8867(5) 0.037(3) Uani 0.494(11) 1 d G U P A 2
H47B H 0.488517 0.726018 0.875555 0.045 Uiso 0.494(11) 1 calc R U P A 2
C48' C 0.4172(9) 0.6162(8) 0.8646(5) 0.032(3) Uani 0.494(11) 1 d G U P A 2
H48B H 0.356560 0.663363 0.838422 0.038 Uiso 0.494(11) 1 calc R U P A 2
C49' C 0.4275(10) 0.5100(8) 0.8809(7) 0.034(3) Uani 0.494(11) 1 d G U P A 2
C50' C 0.5163(11) 0.4410(6) 0.9192(7) 0.036(3) Uani 0.494(11) 1 d G U P A 2
H50B H 0.523343 0.368355 0.930335 0.044 Uiso 0.494(11) 1 calc R U P A 2
C51' C 0.5947(10) 0.4782(7) 0.9413(5) 0.038(3) Uani 0.494(11) 1 d G U P A 2
H51B H 0.655301 0.431009 0.967468 0.046 Uiso 0.494(11) 1 calc R U P A 2
C72' C 0.5843(9) 0.5844(8) 0.9250(5) 0.035(3) Uani 0.494(11) 1 d G U P A 2
N1 N 0.8416(3) -0.1573(3) 0.6050(2) 0.0644(11) Uani 1 1 d . . . . .
N2 N 0.8557(4) 0.0644(3) 0.6999(2) 0.0727(13) Uani 1 1 d . . . . .
N3 N 0.0858(4) 0.4715(3) 0.7800(2) 0.0708(12) Uani 1 1 d . . . . .
N4 N 0.0859(5) 0.7227(4) 0.8520(3) 0.1065(19) Uani 1 1 d . . . . .
O1 O 0.4975(2) -0.28486(19) 0.53863(11) 0.0373(6) Uani 1 1 d . U . . .
O2 O 0.1249(2) -0.2807(2) 0.47425(13) 0.0480(7) Uani 1 1 d . U . . .
O3 O 0.1978(2) 0.54110(19) 0.63936(12) 0.0408(7) Uani 1 1 d . U . . .
O4 O 0.2829(2) 0.80220(19) 0.72048(12) 0.0389(6) Uani 1 1 d . U . . .
O5 O 0.6388(2) -0.25036(19) 0.76630(12) 0.0412(6) Uani 1 1 d . U . . .
O6 O 0.7245(2) 0.0070(2) 0.85061(12) 0.0433(7) Uani 1 1 d . U . . .
O8 O 0.8480(9) 0.7929(8) 1.0043(3) 0.068(2) Uani 0.506(11) 1 d D U P A 1
O7 O 0.4518(10) 0.8111(8) 0.9606(5) 0.055(3) Uani 0.506(11) 1 d D U P A 1
C46' C 1.1359(12) 0.7387(13) 0.9891(7) 0.122(5) Uani 0.494(11) 1 d D U P A 2
H46D H 1.219663 0.688544 0.995684 0.183 Uiso 0.494(11) 1 calc R U P A 2
H46E H 1.134702 0.778265 0.947446 0.183 Uiso 0.494(11) 1 calc R U P A 2
H46F H 1.112638 0.787951 1.017006 0.183 Uiso 0.494(11) 1 calc R U P A 2
O7' O 0.5108(10) 0.7784(8) 0.9656(5) 0.047(3) Uani 0.494(11) 1 d D U P A 2
O8' O 0.9217(11) 0.7456(9) 0.9913(5) 0.085(3) Uani 0.494(11) 1 d D U P A 2
C37' C 0.3254(13) 0.9226(14) 0.9770(9) 0.092(6) Uani 0.494(11) 1 d D U P A 2
H37D H 0.289948 0.992746 0.987683 0.137 Uiso 0.494(11) 1 calc R U P A 2
H37E H 0.308776 0.927290 0.935616 0.137 Uiso 0.494(11) 1 calc R U P A 2
H37F H 0.287386 0.874053 1.004741 0.137 Uiso 0.494(11) 1 calc R 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
C1 C2 1.498(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.433(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.370(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.411(5) . ?
C4 C5 1.395(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.373(5) . ?
C5 O2 1.373(4) . ?
C6 C7 1.394(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(5) . ?
C7 H7A 0.9500 . ?
C8 C11 1.493(4) . ?
C9 C10 1.497(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O2 1.437(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.394(5) . ?
C11 C16 1.407(5) . ?
C12 C13 1.378(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.405(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(5) . ?
C14 C17 1.474(4) . ?
C15 C16 1.396(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.381(5) . ?
C17 C21 1.484(5) . ?
C18 C20 1.437(5) . ?
C18 C19 1.447(5) . ?
C19 N1 1.142(5) . ?
C20 N2 1.142(5) . ?
C21 C22 1.389(4) . ?
C21 C26 1.405(5) . ?
C22 C23 1.381(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.407(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.397(4) . ?
C24 C27 1.489(5) . ?
C25 C26 1.381(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.413(5) . ?
C27 C28 1.398(4) . ?
C28 C29 1.382(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(5) . ?
C29 H29A 0.9500 . ?
C30 O4 1.371(4) . ?
C30 C31 1.393(5) . ?
C31 C32 1.395(5) . ?
C31 H31A 0.9500 . ?
C32 O3 1.360(4) . ?
C33 O3 1.441(4) . ?
C33 C34 1.495(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O4 1.429(4) . ?
C35 C36 1.527(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.507(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O7 1.450(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O7 1.380(10) . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9500 . ?
C41 O8 1.380(8) . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C72 1.567(9) . ?
C45 O8 1.355(16) . ?
C45 C46 1.432(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.3900 . ?
C47 C72 1.3900 . ?
C47 H47A 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9500 . ?
C49 C50 1.3900 . ?
C49 C52 1.420(8) . ?
C50 C51 1.3900 . ?
C50 H50A 0.9500 . ?
C51 C72 1.3900 . ?
C51 H51A 0.9500 . ?
C52 C53 1.377(6) . ?
C52 C56 1.490(5) . ?
C52 C49' 1.587(9) . ?
C53 C54 1.444(6) . ?
C53 C55 1.439(6) . ?
C54 N4 1.139(6) . ?
C55 N3 1.151(5) . ?
C56 C57 1.386(5) . ?
C56 C61 1.401(5) . ?
C57 C58 1.393(5) . ?
C57 H57A 0.9500 . ?
C58 C59 1.390(5) . ?
C58 H58A 0.9500 . ?
C59 C60 1.403(5) . ?
C59 C62 1.489(5) . ?
C60 C61 1.371(5) . ?
C60 H60A 0.9500 . ?
C61 H61A 0.9500 . ?
C62 C63 1.405(5) . ?
C62 C67 1.396(5) . ?
C63 O6 1.364(4) . ?
C63 C64 1.399(5) . ?
C64 C65 1.385(5) . ?
C64 H64A 0.9500 . ?
C65 O5 1.380(4) . ?
C65 C66 1.383(5) . ?
C66 C67 1.382(5) . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
C68 O6 1.438(4) . ?
C68 C69 1.495(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 O5 1.424(4) . ?
C70 C71 1.506(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C38' O7' 1.447(8) . ?
C38' C37' 1.518(9) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' O7' 1.370(9) . ?
C39' C40' 1.3900 . ?
C39' C44' 1.3900 . ?
C40' C41' 1.3900 . ?
C40' H40B 0.9500 . ?
C41' O8' 1.379(11) . ?
C41' C42' 1.3900 . ?
C42' C43' 1.3900 . ?
C42' H42B 0.9500 . ?
C43' C44' 1.3900 . ?
C43' H43B 0.9500 . ?
C44' C72' 1.510(9) . ?
C45' C46' 1.474(9) . ?
C45' O8' 1.419(14) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C47' C48' 1.3900 . ?
C47' C72' 1.3900 . ?
C47' H47B 0.9500 . ?
C48' C49' 1.3900 . ?
C48' H48B 0.9500 . ?
C49' C50' 1.3900 . ?
C50' C51' 1.3900 . ?
C50' H50B 0.9500 . ?
C51' C72' 1.3900 . ?
C51' H51B 0.9500 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 106.9(3) . . ?
O1 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
O1 C3 C4 122.1(3) . . ?
O1 C3 C8 117.2(3) . . ?
C4 C3 C8 120.7(3) . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 O2 124.5(3) . . ?
C6 C5 C4 120.4(3) . . ?
O2 C5 C4 115.1(3) . . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
C8 C7 C6 123.1(4) . . ?
C8 C7 H7A 118.5 . . ?
C6 C7 H7A 118.5 . . ?
C7 C8 C3 117.0(3) . . ?
C7 C8 C11 120.2(3) . . ?
C3 C8 C11 122.9(3) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C9 107.8(4) . . ?
O2 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
O2 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C12 C11 C16 118.1(3) . . ?
C12 C11 C8 121.0(3) . . ?
C16 C11 C8 120.9(3) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C17 122.0(3) . . ?
C13 C14 C17 119.7(3) . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C11 C16 C15 120.9(3) . . ?
C11 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C18 C17 C14 119.0(3) . . ?
C18 C17 C21 119.8(3) . . ?
C14 C17 C21 121.1(3) . . ?
C17 C18 C20 124.3(3) . . ?
C17 C18 C19 123.5(3) . . ?
C20 C18 C19 112.2(3) . . ?
N1 C19 C18 175.8(4) . . ?
N2 C20 C18 176.0(5) . . ?
C22 C21 C26 117.8(3) . . ?
C22 C21 C17 120.4(3) . . ?
C26 C21 C17 121.7(3) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C25 C24 C23 117.1(3) . . ?
C25 C24 C27 124.2(3) . . ?
C23 C24 C27 118.7(3) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C25 C26 C21 121.2(3) . . ?
C25 C26 H26A 119.4 . . ?
C21 C26 H26A 119.4 . . ?
C32 C27 C28 116.8(3) . . ?
C32 C27 C24 123.4(3) . . ?
C28 C27 C24 119.8(3) . . ?
C29 C28 C27 122.8(3) . . ?
C29 C28 H28A 118.6 . . ?
C27 C28 H28A 118.6 . . ?
C30 C29 C28 119.0(3) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
O4 C30 C29 115.4(3) . . ?
O4 C30 C31 123.9(3) . . ?
C29 C30 C31 120.7(3) . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
O3 C32 C31 122.8(3) . . ?
O3 C32 C27 116.0(3) . . ?
C31 C32 C27 121.3(3) . . ?
O3 C33 C34 106.4(3) . . ?
O3 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
O3 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C35 C36 106.5(3) . . ?
O4 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O4 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 C37 107.1(10) . . ?
O7 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O7 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
O7 C39 C40 121.8(6) . . ?
O7 C39 C44 118.2(6) . . ?
C40 C39 C44 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
O8 C41 C40 114.0(6) . . ?
O8 C41 C42 126.0(6) . . ?
C40 C41 C42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 C72 118.8(5) . . ?
C39 C44 C72 121.1(5) . . ?
O8 C45 C46 121.0(12) . . ?
O8 C45 H45A 107.1 . . ?
C46 C45 H45A 107.1 . . ?
O8 C45 H45B 107.1 . . ?
C46 C45 H45B 107.1 . . ?
H45A C45 H45B 106.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C72 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C72 C47 H47A 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 C52 114.4(7) . . ?
C48 C49 C52 125.6(7) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C72 C51 C50 120.0 . . ?
C72 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C72 C47 120.0 . . ?
C51 C72 C44 118.8(6) . . ?
C47 C72 C44 121.2(6) . . ?
C53 C52 C49 116.7(5) . . ?
C53 C52 C56 118.3(3) . . ?
C49 C52 C56 125.0(6) . . ?
C53 C52 C49' 129.5(5) . . ?
C56 C52 C49' 112.2(5) . . ?
C52 C53 C54 124.8(4) . . ?
C52 C53 C55 123.2(4) . . ?
C54 C53 C55 112.0(4) . . ?
N4 C54 C53 174.3(6) . . ?
N3 C55 C53 175.3(5) . . ?
C57 C56 C61 118.3(3) . . ?
C57 C56 C52 121.1(3) . . ?
C61 C56 C52 120.6(3) . . ?
C56 C57 C58 120.6(3) . . ?
C56 C57 H57A 119.7 . . ?
C58 C57 H57A 119.7 . . ?
C59 C58 C57 121.0(3) . . ?
C59 C58 H58A 119.5 . . ?
C57 C58 H58A 119.5 . . ?
C58 C59 C60 118.1(3) . . ?
C58 C59 C62 119.7(3) . . ?
C60 C59 C62 122.1(3) . . ?
C61 C60 C59 120.8(3) . . ?
C61 C60 H60A 119.6 . . ?
C59 C60 H60A 119.6 . . ?
C60 C61 C56 121.1(3) . . ?
C60 C61 H61A 119.4 . . ?
C56 C61 H61A 119.4 . . ?
C63 C62 C67 117.3(3) . . ?
C63 C62 C59 123.2(3) . . ?
C67 C62 C59 119.5(3) . . ?
O6 C63 C62 116.5(3) . . ?
O6 C63 C64 122.4(3) . . ?
C62 C63 C64 121.1(3) . . ?
C65 C64 C63 119.1(3) . . ?
C65 C64 H64A 120.5 . . ?
C63 C64 H64A 120.5 . . ?
O5 C65 C66 115.2(3) . . ?
O5 C65 C64 123.6(3) . . ?
C66 C65 C64 121.2(3) . . ?
C65 C66 C67 118.8(3) . . ?
C65 C66 H66A 120.6 . . ?
C67 C66 H66A 120.6 . . ?
C66 C67 C62 122.4(4) . . ?
C66 C67 H67A 118.8 . . ?
C62 C67 H67A 118.8 . . ?
O6 C68 C69 107.6(3) . . ?
O6 C68 H68A 110.2 . . ?
C69 C68 H68A 110.2 . . ?
O6 C68 H68B 110.2 . . ?
C69 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O5 C70 C71 106.0(3) . . ?
O5 C70 H70A 110.5 . . ?
C71 C70 H70A 110.5 . . ?
O5 C70 H70B 110.5 . . ?
C71 C70 H70B 110.5 . . ?
H70A C70 H70B 108.7 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O7' C38' C37' 106.5(10) . . ?
O7' C38' H38C 110.4 . . ?
C37' C38' H38C 110.4 . . ?
O7' C38' H38D 110.4 . . ?
C37' C38' H38D 110.4 . . ?
H38C C38' H38D 108.6 . . ?
O7' C39' C40' 121.0(6) . . ?
O7' C39' C44' 118.9(6) . . ?
C40' C39' C44' 120.0 . . ?
C41' C40' C39' 120.0 . . ?
C41' C40' H40B 120.0 . . ?
C39' C40' H40B 120.0 . . ?
O8' C41' C42' 126.0(7) . . ?
O8' C41' C40' 113.8(7) . . ?
C42' C41' C40' 120.0 . . ?
C41' C42' C43' 120.0 . . ?
C41' C42' H42B 120.0 . . ?
C43' C42' H42B 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C44' C43' H43B 120.0 . . ?
C42' C43' H43B 120.0 . . ?
C43' C44' C39' 120.0 . . ?
C43' C44' C72' 119.0(5) . . ?
C39' C44' C72' 120.9(5) . . ?
C46' C45' O8' 114.4(10) . . ?
C46' C45' H45C 108.7 . . ?
O8' C45' H45C 108.7 . . ?
C46' C45' H45D 108.7 . . ?
O8' C45' H45D 108.7 . . ?
H45C C45' H45D 107.6 . . ?
C48' C47' C72' 120.0 . . ?
C48' C47' H47B 120.0 . . ?
C72' C47' H47B 120.0 . . ?
C47' C48' C49' 120.0 . . ?
C47' C48' H48B 120.0 . . ?
C49' C48' H48B 120.0 . . ?
C50' C49' C48' 120.0 . . ?
C50' C49' C52 123.8(7) . . ?
C48' C49' C52 116.2(7) . . ?
C49' C50' C51' 120.0 . . ?
C49' C50' H50B 120.0 . . ?
C51' C50' H50B 120.0 . . ?
C72' C51' C50' 120.0 . . ?
C72' C51' H51B 120.0 . . ?
C50' C51' H51B 120.0 . . ?
C51' C72' C47' 120.0 . . ?
C51' C72' C44' 119.5(7) . . ?
C47' C72' C44' 120.4(7) . . ?
C3 O1 C2 119.4(3) . . ?
C5 O2 C10 117.5(3) . . ?
C32 O3 C33 118.3(3) . . ?
C30 O4 C35 119.1(3) . . ?
C65 O5 C70 119.2(3) . . ?
C63 O6 C68 119.0(3) . . ?
C41 O8 C45 112.8(9) . . ?
C39 O7 C38 119.5(8) . . ?
C45' C46' H46D 109.5 . . ?
C45' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C39' O7' C38' 121.3(8) . . ?
C41' O8' C45' 115.4(9) . . ?
C38' C37' H37D 109.5 . . ?
C38' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C38' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.059



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2106793'
loop_
_audit_author_name
_audit_author_address
'Shuo Li'
;shanghai University
China
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H66 N4 O8'
_chemical_formula_sum            'C74 H66 N4 O8'
_chemical_formula_weight         1139.30
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4433(14)
_cell_length_b                   23.3947(17)
_cell_length_c                   19.9340(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.809(5)
_cell_angle_gamma                90
_cell_volume                     8315.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      60.143
_cell_measurement_theta_min      2.584
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.7836.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62236
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.097
_diffrn_reflns_theta_max         52.097
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7270
_reflns_number_total             14168
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         14168
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.1525
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+51.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3214
_refine_ls_wR_factor_ref         0.3450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C34 \\sim C35-C33 \\sim C34-C33
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C9 \\sim C10: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4.a Riding coordinates:
 C2(H2A,H2B)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C18(H18A,H18B), C20(H20A,H20B), C44(H44A,H44B), C46(H46A,
 H46B), C48(H48A,H48B), C57(H57A,H57B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C14(H14), C17(H17), C23(H23), C24(H24), C26(H26),
 C27(H27), C33(H33), C34(H34), C36(H36), C37(H37), C40(H40), C43(H43), C50(H50),
  C53(H53), C55(H55), C60(H60), C61(H61), C63(H63), C64(H64), C70(H70),
 C71(H71), C73(H73), C74(H74)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C58(H58A,
 H58B,H58C)
;
_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
O1 O 0.4947(3) 0.7021(3) 0.0949(3) 0.0726(17) Uani 1 1 d . . . . .
O2 O 0.7468(3) 0.6602(3) 0.2261(3) 0.0817(19) Uani 1 1 d . . . . .
O3 O 0.7104(3) 0.5328(3) 0.3224(3) 0.0768(18) Uani 1 1 d . . . . .
O4 O 0.6264(3) 0.4796(3) 0.5242(3) 0.0695(15) Uani 1 1 d . . . . .
O5 O 0.2700(3) 0.7025(3) 0.8553(3) 0.0753(18) Uani 1 1 d . . . . .
O6 O 0.0127(3) 0.6803(3) 0.7211(3) 0.086(2) Uani 1 1 d . . . . .
O7 O 0.0554(3) 0.5383(3) 0.6325(3) 0.0795(19) Uani 1 1 d . . . . .
O8 O 0.1453(3) 0.4854(3) 0.4316(3) 0.0693(16) Uani 1 1 d . . . . .
N1 N 0.1726(5) 0.7346(4) 0.0447(4) 0.100(3) Uani 1 1 d . . . . .
N2 N 0.0064(5) 0.6670(6) 0.1294(5) 0.133(4) Uani 1 1 d . . . . .
N3 N 0.7539(5) 0.6815(5) 0.8142(5) 0.110(3) Uani 1 1 d . . . . .
N4 N 0.5764(4) 0.7408(4) 0.8975(4) 0.087(3) Uani 1 1 d . . . . .
C1 C 0.5209(7) 0.6441(6) 0.0047(6) 0.113(4) Uani 1 1 d . . . . .
H1A H 0.547460 0.642959 -0.032077 0.169 Uiso 1 1 calc R U . . .
H1B H 0.469021 0.631486 -0.014005 0.169 Uiso 1 1 calc R U . . .
H1C H 0.546015 0.618734 0.042649 0.169 Uiso 1 1 calc R U . . .
C2 C 0.5214(5) 0.7037(4) 0.0313(4) 0.075(3) Uani 1 1 d . . . . .
H2A H 0.560587 0.733296 0.035202 0.091 Uiso 1 1 d R U . . .
H2B H 0.474577 0.719476 0.000982 0.091 Uiso 1 1 d R U . . .
C3 C 0.5456(4) 0.6851(4) 0.1547(4) 0.064(2) Uani 1 1 d . . . . .
C4 C 0.5182(4) 0.6716(4) 0.2115(4) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.5704(4) 0.6603(3) 0.2730(4) 0.0527(19) Uani 1 1 d . . . . .
H5 H 0.552526 0.653888 0.313047 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6472(4) 0.6576(4) 0.2808(4) 0.056(2) Uani 1 1 d . . . . .
C7 C 0.6714(5) 0.6672(4) 0.2191(4) 0.069(2) Uani 1 1 d . . . . .
C8 C 0.6211(4) 0.6804(4) 0.1582(4) 0.069(3) Uani 1 1 d . . . . .
H8 H 0.638219 0.686422 0.117680 0.083 Uiso 1 1 calc R U . . .
C9 C 0.7758(7) 0.6691(8) 0.1683(9) 0.180(6) Uani 1 1 d . U . . .
H9 H 0.752398 0.687191 0.125621 0.216 Uiso 1 1 calc R U . . .
C10 C 0.8521(7) 0.6432(8) 0.1898(8) 0.186(6) Uani 1 1 d . U . . .
H10A H 0.853344 0.608363 0.162868 0.278 Uiso 1 1 calc R U . . .
H10B H 0.863997 0.633818 0.239292 0.278 Uiso 1 1 calc R U . . .
H10C H 0.889025 0.670551 0.181293 0.278 Uiso 1 1 calc R U . . .
C11 C 0.7036(4) 0.6458(4) 0.3491(4) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.751165 0.633367 0.339256 0.079 Uiso 1 1 calc R U . . .
H11B H 0.713794 0.682038 0.375529 0.079 Uiso 1 1 calc R U . . .
C12 C 0.6804(4) 0.6015(4) 0.3940(4) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.6862(4) 0.5431(4) 0.3811(4) 0.059(2) Uani 1 1 d . . . . .
C14 C 0.6700(5) 0.5018(4) 0.4215(4) 0.069(2) Uani 1 1 d . . . . .
H14 H 0.675488 0.462643 0.411125 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6443(5) 0.5179(4) 0.4805(4) 0.063(2) Uani 1 1 d . . . . .
C16 C 0.6392(4) 0.5765(4) 0.4977(4) 0.060(2) Uani 1 1 d . . . . .
C17 C 0.6566(4) 0.6161(4) 0.4515(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.651519 0.655605 0.460562 0.070 Uiso 1 1 calc R U . . .
C18 C 0.7249(5) 0.4747(4) 0.3069(5) 0.077(3) Uani 1 1 d . . . . .
H18A H 0.678749 0.451325 0.299085 0.092 Uiso 1 1 calc R U . . .
H18B H 0.763889 0.457527 0.345244 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7519(6) 0.4784(5) 0.2416(5) 0.092(3) Uani 1 1 d . . . . .
H19A H 0.711482 0.493325 0.203657 0.137 Uiso 1 1 calc R U . . .
H19B H 0.766310 0.440253 0.229286 0.137 Uiso 1 1 calc R U . . .
H19C H 0.795257 0.504008 0.249405 0.137 Uiso 1 1 calc R U . . .
C20 C 0.6228(5) 0.4202(4) 0.5076(5) 0.070(2) Uani 1 1 d . . . . .
H20A H 0.673667 0.404596 0.511916 0.084 Uiso 1 1 calc R U . . .
H20B H 0.592283 0.413866 0.459566 0.084 Uiso 1 1 calc R U . . .
C21 C 0.5858(6) 0.3909(5) 0.5603(5) 0.092(3) Uani 1 1 d . . . . .
H21A H 0.531982 0.399302 0.547868 0.138 Uiso 1 1 calc R U . . .
H21B H 0.608746 0.405409 0.606996 0.138 Uiso 1 1 calc R U . . .
H21C H 0.593375 0.349475 0.559236 0.138 Uiso 1 1 calc R U . . .
C22 C 0.6185(4) 0.5976(4) 0.5610(4) 0.057(2) Uani 1 1 d . . . . .
C23 C 0.6520(4) 0.6457(4) 0.5920(4) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.689441 0.663660 0.574275 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6328(5) 0.6696(4) 0.6494(4) 0.065(2) Uani 1 1 d . . . . .
H24 H 0.657592 0.703275 0.670098 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5788(4) 0.6452(4) 0.6764(4) 0.0542(19) Uani 1 1 d . . . . .
C26 C 0.5429(4) 0.5960(4) 0.6441(4) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.504132 0.578856 0.660647 0.075 Uiso 1 1 calc R U . . .
C27 C 0.5638(4) 0.5717(4) 0.5874(4) 0.060(2) Uani 1 1 d . . . . .
H27 H 0.540498 0.537418 0.567018 0.072 Uiso 1 1 calc R U . . .
C28 C 0.5574(4) 0.6667(4) 0.7386(4) 0.058(2) Uani 1 1 d . . . . .
C29 C 0.6074(4) 0.6873(4) 0.7941(4) 0.065(2) Uani 1 1 d . . . . .
C30 C 0.6875(5) 0.6849(5) 0.8037(5) 0.076(3) Uani 1 1 d . . . . .
C31 C 0.5894(4) 0.7166(4) 0.8511(5) 0.066(2) Uani 1 1 d . . . . .
C32 C 0.4768(4) 0.6654(4) 0.7374(4) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.4509(4) 0.6496(4) 0.7941(4) 0.056(2) Uani 1 1 d D . . . .
H33 H 0.486968 0.637111 0.834502 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3782(4) 0.6505(4) 0.7963(4) 0.056(2) Uani 1 1 d D . . . .
H34 H 0.363569 0.637629 0.836186 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3257(4) 0.6708(3) 0.7384(4) 0.0511(19) Uani 1 1 d D . . . .
C36 C 0.3484(4) 0.6872(4) 0.6792(4) 0.055(2) Uani 1 1 d . . . . .
H36 H 0.312237 0.699999 0.638980 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4227(4) 0.6849(4) 0.6792(4) 0.057(2) Uani 1 1 d . . . . .
H37 H 0.437611 0.696749 0.639149 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2438(4) 0.6742(4) 0.7374(4) 0.056(2) Uani 1 1 d . . . . .
C39 C 0.2175(4) 0.6894(4) 0.7958(4) 0.064(2) Uani 1 1 d . . . . .
C40 C 0.1399(5) 0.6897(4) 0.7915(4) 0.073(3) Uani 1 1 d . . . . .
H40 H 0.122904 0.698746 0.831378 0.088 Uiso 1 1 calc R U . . .
C41 C 0.0884(4) 0.6768(4) 0.7294(4) 0.069(3) Uani 1 1 d . . . . .
C42 C 0.1130(4) 0.6640(4) 0.6701(4) 0.067(2) Uani 1 1 d . . . . .
C43 C 0.1892(4) 0.6622(4) 0.6756(4) 0.058(2) Uani 1 1 d . . . . .
H43 H 0.205565 0.652432 0.635538 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2477(5) 0.7217(5) 0.9132(4) 0.084(3) Uani 1 1 d . . . . .
H44A H 0.218700 0.691504 0.929504 0.101 Uiso 1 1 calc R U . . .
H44B H 0.215145 0.755790 0.900745 0.101 Uiso 1 1 calc R U . . .
C45 C 0.3160(5) 0.7366(6) 0.9696(5) 0.107(4) Uani 1 1 d . . . . .
H45A H 0.347152 0.763540 0.951646 0.161 Uiso 1 1 calc R U . . .
H45B H 0.344816 0.701838 0.985690 0.161 Uiso 1 1 calc R U . . .
H45C H 0.300676 0.754247 1.008463 0.161 Uiso 1 1 calc R U . . .
C46 C -0.0144(6) 0.6952(7) 0.7801(6) 0.124(5) Uani 1 1 d . . . . .
H46A H 0.011405 0.729944 0.802611 0.149 Uiso 1 1 calc R U . . .
H46B H -0.004442 0.663679 0.814357 0.149 Uiso 1 1 calc R U . . .
C47 C -0.0980(8) 0.7060(9) 0.7555(9) 0.205(9) Uani 1 1 d . . . . .
H47A H -0.117381 0.688796 0.709537 0.308 Uiso 1 1 calc R U . . .
H47B H -0.107372 0.747243 0.752644 0.308 Uiso 1 1 calc R U . . .
H47C H -0.123208 0.688864 0.788271 0.308 Uiso 1 1 calc R U . . .
C48 C 0.0562(4) 0.6518(4) 0.6028(4) 0.070(3) Uani 1 1 d . . . . .
H48A H 0.009674 0.637813 0.613385 0.084 Uiso 1 1 calc R U . . .
H48B H 0.044012 0.688012 0.576753 0.084 Uiso 1 1 calc R U . . .
C49 C 0.0800(4) 0.6094(4) 0.5576(4) 0.064(2) Uani 1 1 d . . . . .
C50 C 0.1048(4) 0.6201(4) 0.4980(4) 0.063(2) Uani 1 1 d . . . . .
H50 H 0.106725 0.659143 0.485417 0.076 Uiso 1 1 calc R U . . .
C51 C 0.1257(4) 0.5827(4) 0.4573(4) 0.055(2) Uani 1 1 d . . . . .
C52 C 0.1258(4) 0.5246(4) 0.4754(4) 0.062(2) Uani 1 1 d . . . . .
C53 C 0.1052(4) 0.5076(4) 0.5353(4) 0.064(2) Uani 1 1 d . . . . .
H53 H 0.108413 0.468599 0.549134 0.077 Uiso 1 1 calc R U . . .
C54 C 0.0793(4) 0.5496(5) 0.5748(4) 0.070(3) Uani 1 1 d . . . . .
C55 C 0.0500(5) 0.4813(5) 0.6537(5) 0.085(3) Uani 1 1 d . . . . .
H55 H 0.064723 0.448696 0.631920 0.102 Uiso 1 1 calc R U . . .
C56 C 0.0183(5) 0.4796(5) 0.7142(5) 0.102(4) Uani 1 1 d . . . . .
H56A H -0.025714 0.504533 0.705962 0.152 Uiso 1 1 calc R U . . .
H56B H 0.056046 0.492681 0.755350 0.152 Uiso 1 1 calc R U . . .
H56C H 0.003540 0.440285 0.721533 0.152 Uiso 1 1 calc R U . . .
C57 C 0.1423(5) 0.4243(4) 0.4462(5) 0.077(3) Uani 1 1 d . . . . .
H57A H 0.181392 0.414432 0.488753 0.092 Uiso 1 1 calc R U . . .
H57B H 0.092755 0.414398 0.453630 0.092 Uiso 1 1 calc R U . . .
C58 C 0.1542(6) 0.3935(5) 0.3894(7) 0.105(4) Uani 1 1 d . . . . .
H58A H 0.114826 0.403005 0.347669 0.157 Uiso 1 1 calc R U . . .
H58B H 0.152912 0.352459 0.398694 0.157 Uiso 1 1 calc R U . . .
H58C H 0.203262 0.403679 0.382258 0.157 Uiso 1 1 calc R U . . .
C59 C 0.1475(4) 0.6006(4) 0.3925(4) 0.064(2) Uani 1 1 d . . . . .
C60 C 0.1048(4) 0.6449(4) 0.3516(4) 0.067(2) Uani 1 1 d . . . . .
H60 H 0.063777 0.661243 0.365614 0.080 Uiso 1 1 calc R U . . .
C61 C 0.1217(4) 0.6645(4) 0.2925(4) 0.068(2) Uani 1 1 d . . . . .
H61 H 0.091466 0.693449 0.265633 0.081 Uiso 1 1 calc R U . . .
C62 C 0.1828(4) 0.6424(4) 0.2711(4) 0.061(2) Uani 1 1 d . . . . .
C63 C 0.2228(4) 0.5971(4) 0.3097(4) 0.062(2) Uani 1 1 d . . . . .
H63 H 0.262687 0.579585 0.295062 0.074 Uiso 1 1 calc R U . . .
C64 C 0.2048(4) 0.5784(4) 0.3675(4) 0.059(2) Uani 1 1 d . . . . .
H64 H 0.233552 0.547973 0.392644 0.071 Uiso 1 1 calc R U . . .
C65 C 0.2020(4) 0.6641(4) 0.2095(4) 0.067(2) Uani 1 1 d . . . . .
C66 C 0.1481(4) 0.6812(4) 0.1524(4) 0.070(3) Uani 1 1 d . . . . .
C67 C 0.0706(6) 0.6707(6) 0.1425(5) 0.102(4) Uani 1 1 d . . . . .
C68 C 0.1657(5) 0.7095(5) 0.0927(5) 0.080(3) Uani 1 1 d . . . . .
C69 C 0.2831(4) 0.6666(4) 0.2094(4) 0.061(2) Uani 1 1 d . . . . .
C70 C 0.3063(4) 0.6485(4) 0.1505(4) 0.062(2) Uani 1 1 d . . . . .
H70 H 0.270408 0.634589 0.110797 0.074 Uiso 1 1 calc R U . . .
C71 C 0.3832(4) 0.6512(4) 0.1509(4) 0.065(2) Uani 1 1 d . . . . .
H71 H 0.399033 0.638238 0.111671 0.078 Uiso 1 1 calc R U . . .
C72 C 0.4351(4) 0.6724(4) 0.2078(4) 0.059(2) Uani 1 1 d . . . . .
C73 C 0.4109(4) 0.6905(3) 0.2661(4) 0.0531(19) Uani 1 1 d . . . . .
H73 H 0.445960 0.705935 0.305294 0.064 Uiso 1 1 calc R U . . .
C74 C 0.3355(4) 0.6857(4) 0.2661(4) 0.060(2) Uani 1 1 d . . . . .
H74 H 0.320396 0.695997 0.306623 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.473(9) . ?
O1 C3 1.374(9) . ?
O2 C7 1.372(9) . ?
O2 C9 1.405(14) . ?
O3 C13 1.376(9) . ?
O3 C18 1.436(10) . ?
O4 C15 1.347(10) . ?
O4 C20 1.428(10) . ?
O5 C39 1.363(9) . ?
O5 C44 1.395(9) . ?
O6 C41 1.366(9) . ?
O6 C46 1.432(10) . ?
O7 C54 1.359(9) . ?
O7 C55 1.410(11) . ?
O8 C52 1.377(10) . ?
O8 C57 1.463(10) . ?
N1 C68 1.156(11) . ?
N2 C67 1.148(12) . ?
N3 C30 1.191(11) . ?
N4 C31 1.159(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.490(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.390(10) . ?
C3 C8 1.381(10) . ?
C4 C5 1.378(10) . ?
C4 C72 1.515(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(10) . ?
C6 C7 1.429(10) . ?
C6 C11 1.513(10) . ?
C7 C8 1.361(11) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.489(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.502(11) . ?
C12 C13 1.400(11) . ?
C12 C17 1.371(10) . ?
C13 C14 1.341(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.426(11) . ?
C15 C16 1.422(12) . ?
C16 C17 1.400(11) . ?
C16 C22 1.494(10) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.510(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.549(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.354(11) . ?
C22 C27 1.391(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(10) . ?
C25 C26 1.401(11) . ?
C25 C28 1.482(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.336(11) . ?
C28 C32 1.480(10) . ?
C29 C30 1.441(11) . ?
C29 C31 1.438(12) . ?
C32 C33 1.385(10) . ?
C32 C37 1.400(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.354(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(9) . ?
C35 C36 1.405(9) . ?
C35 C38 1.507(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.416(10) . ?
C38 C43 1.406(10) . ?
C39 C40 1.411(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(11) . ?
C41 C42 1.403(11) . ?
C42 C43 1.384(10) . ?
C42 C48 1.503(11) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.500(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.513(17) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.481(12) . ?
C49 C50 1.399(10) . ?
C49 C54 1.440(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.317(11) . ?
C51 C52 1.405(12) . ?
C51 C59 1.507(10) . ?
C52 C53 1.401(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.417(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.469(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.405(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.426(12) . ?
C59 C64 1.379(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.373(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.401(11) . ?
C62 C63 1.403(11) . ?
C62 C65 1.455(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.352(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.366(11) . ?
C65 C69 1.497(10) . ?
C66 C67 1.415(12) . ?
C66 C68 1.469(12) . ?
C69 C70 1.412(10) . ?
C69 C74 1.362(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.420(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.377(11) . ?
C72 C73 1.411(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.395(10) . ?
C74 H74 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C2 116.7(6) . . ?
C7 O2 C9 119.2(8) . . ?
C13 O3 C18 117.9(7) . . ?
C15 O4 C20 120.2(7) . . ?
C39 O5 C44 119.9(6) . . ?
C41 O6 C46 118.5(7) . . ?
C54 O7 C55 120.0(8) . . ?
C52 O8 C57 119.7(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 108.0(8) . . ?
O1 C2 H2A 110.3 . . ?
O1 C2 H2B 95.9 . . ?
C1 C2 H2A 128.3 . . ?
C1 C2 H2B 102.0 . . ?
H2A C2 H2B 107.0 . . ?
O1 C3 C4 117.5(7) . . ?
O1 C3 C8 121.6(7) . . ?
C8 C3 C4 120.9(7) . . ?
C3 C4 C72 122.1(7) . . ?
C5 C4 C3 116.8(7) . . ?
C5 C4 C72 121.0(7) . . ?
C4 C5 H5 117.6 . . ?
C4 C5 C6 124.8(7) . . ?
C6 C5 H5 117.6 . . ?
C5 C6 C7 115.6(7) . . ?
C5 C6 C11 123.9(7) . . ?
C7 C6 C11 120.6(7) . . ?
O2 C7 C6 115.2(7) . . ?
C8 C7 O2 124.0(7) . . ?
C8 C7 C6 120.8(7) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.8(7) . . ?
C7 C8 H8 119.6 . . ?
O2 C9 H9 128.2 . . ?
O2 C9 C10 103.6(12) . . ?
C10 C9 H9 128.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 108.5 . . ?
C6 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C6 115.3(7) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C13 C12 C11 121.1(7) . . ?
C17 C12 C11 121.9(8) . . ?
C17 C12 C13 116.9(8) . . ?
O3 C13 C12 112.6(8) . . ?
C14 C13 O3 123.7(9) . . ?
C14 C13 C12 123.7(7) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.5(9) . . ?
C15 C14 H14 120.8 . . ?
O4 C15 C14 123.0(8) . . ?
O4 C15 C16 116.3(7) . . ?
C16 C15 C14 120.6(8) . . ?
C15 C16 C22 124.7(8) . . ?
C17 C16 C15 116.1(7) . . ?
C17 C16 C22 119.2(8) . . ?
C12 C17 C16 124.1(8) . . ?
C12 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
O3 C18 H18A 110.8 . . ?
O3 C18 H18B 110.8 . . ?
O3 C18 C19 104.6(8) . . ?
H18A C18 H18B 108.9 . . ?
C19 C18 H18A 110.8 . . ?
C19 C18 H18B 110.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 110.5 . . ?
O4 C20 H20B 110.5 . . ?
O4 C20 C21 106.1(7) . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C16 118.3(7) . . ?
C23 C22 C27 118.8(7) . . ?
C27 C22 C16 122.8(8) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(8) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(8) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 117.8(7) . . ?
C24 C25 C28 124.2(8) . . ?
C26 C25 C28 117.9(7) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(7) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.1(8) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C25 122.6(7) . . ?
C29 C28 C32 119.9(7) . . ?
C32 C28 C25 117.5(7) . . ?
C28 C29 C30 124.3(8) . . ?
C28 C29 C31 125.2(8) . . ?
C31 C29 C30 110.5(7) . . ?
N3 C30 C29 177.1(11) . . ?
N4 C31 C29 178.5(9) . . ?
C33 C32 C28 123.2(7) . . ?
C33 C32 C37 116.2(7) . . ?
C37 C32 C28 120.4(7) . . ?
C32 C33 H33 117.5 . . ?
C34 C33 C32 125.1(7) . . ?
C34 C33 H33 117.5 . . ?
C33 C34 H34 121.2 . . ?
C33 C34 C35 117.6(7) . . ?
C35 C34 H34 121.2 . . ?
C34 C35 C36 120.0(7) . . ?
C34 C35 C38 120.9(6) . . ?
C36 C35 C38 119.2(7) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(7) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 121.0(7) . . ?
C36 C37 H37 119.5 . . ?
C39 C38 C35 123.8(7) . . ?
C43 C38 C35 119.4(6) . . ?
C43 C38 C39 116.8(7) . . ?
O5 C39 C38 117.1(7) . . ?
O5 C39 C40 122.4(7) . . ?
C40 C39 C38 120.5(7) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(8) . . ?
C41 C40 H40 119.8 . . ?
O6 C41 C40 122.7(8) . . ?
O6 C41 C42 116.9(7) . . ?
C40 C41 C42 120.2(7) . . ?
C41 C42 C48 119.4(7) . . ?
C43 C42 C41 118.8(7) . . ?
C43 C42 C48 121.8(7) . . ?
C38 C43 H43 118.3 . . ?
C42 C43 C38 123.3(7) . . ?
C42 C43 H43 118.3 . . ?
O5 C44 H44A 109.9 . . ?
O5 C44 H44B 109.9 . . ?
O5 C44 C45 109.0(7) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O6 C46 H46A 110.0 . . ?
O6 C46 H46B 110.0 . . ?
O6 C46 C47 108.3(10) . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
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 . . ?
C42 C48 H48A 108.5 . . ?
C42 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 C42 115.1(7) . . ?
C49 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C50 C49 C48 127.5(9) . . ?
C50 C49 C54 113.7(8) . . ?
C54 C49 C48 118.9(8) . . ?
C49 C50 H50 116.1 . . ?
C51 C50 C49 127.9(9) . . ?
C51 C50 H50 116.1 . . ?
C50 C51 C52 117.8(8) . . ?
C50 C51 C59 121.9(8) . . ?
C52 C51 C59 120.3(8) . . ?
O8 C52 C51 117.7(7) . . ?
O8 C52 C53 121.6(9) . . ?
C53 C52 C51 120.8(8) . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.6(9) . . ?
C54 C53 H53 120.7 . . ?
O7 C54 C49 114.6(9) . . ?
O7 C54 C53 124.3(9) . . ?
C53 C54 C49 121.1(8) . . ?
O7 C55 H55 124.9 . . ?
O7 C55 C56 110.2(9) . . ?
C56 C55 H55 124.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O8 C57 H57A 110.0 . . ?
O8 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
C58 C57 O8 108.5(9) . . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C51 117.5(7) . . ?
C64 C59 C51 127.0(8) . . ?
C64 C59 C60 115.5(7) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.3(8) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.0(8) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 C63 117.6(7) . . ?
C61 C62 C65 121.1(8) . . ?
C63 C62 C65 121.2(7) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.1(8) . . ?
C64 C63 H63 119.9 . . ?
C59 C64 H64 117.8 . . ?
C63 C64 C59 124.3(8) . . ?
C63 C64 H64 117.8 . . ?
C62 C65 C69 118.3(7) . . ?
C66 C65 C62 121.6(7) . . ?
C66 C65 C69 120.2(7) . . ?
C65 C66 C67 124.0(8) . . ?
C65 C66 C68 122.9(8) . . ?
C67 C66 C68 113.0(8) . . ?
N2 C67 C66 172.4(13) . . ?
N1 C68 C66 173.1(10) . . ?
C70 C69 C65 120.3(7) . . ?
C74 C69 C65 120.6(7) . . ?
C74 C69 C70 119.2(7) . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.8(7) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.2(7) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C4 121.1(7) . . ?
C71 C72 C73 119.2(7) . . ?
C73 C72 C4 119.5(7) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.1(7) . . ?
C74 C73 H73 119.9 . . ?
C69 C74 C73 121.4(7) . . ?
C69 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?

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 C3 C4 C5 -173.7(8) . . . . ?
O1 C3 C4 C72 3.0(13) . . . . ?
O1 C3 C8 C7 175.7(9) . . . . ?
O2 C7 C8 C3 178.1(9) . . . . ?
O3 C13 C14 C15 -179.1(7) . . . . ?
O4 C15 C16 C17 -178.9(7) . . . . ?
O4 C15 C16 C22 2.4(12) . . . . ?
O5 C39 C40 C41 179.0(9) . . . . ?
O6 C41 C42 C43 177.6(8) . . . . ?
O6 C41 C42 C48 -3.4(14) . . . . ?
O8 C52 C53 C54 -174.5(7) . . . . ?
C2 O1 C3 C4 -166.6(8) . . . . ?
C2 O1 C3 C8 12.0(13) . . . . ?
C3 O1 C2 C1 79.2(10) . . . . ?
C3 C4 C5 C6 -4.7(13) . . . . ?
C3 C4 C72 C71 41.4(13) . . . . ?
C3 C4 C72 C73 -144.2(9) . . . . ?
C4 C3 C8 C7 -5.8(15) . . . . ?
C4 C5 C6 C7 -0.4(13) . . . . ?
C4 C5 C6 C11 179.2(8) . . . . ?
C4 C72 C73 C74 -173.2(8) . . . . ?
C5 C4 C72 C71 -142.1(9) . . . . ?
C5 C4 C72 C73 32.3(13) . . . . ?
C5 C6 C7 O2 -175.3(8) . . . . ?
C5 C6 C7 C8 2.6(14) . . . . ?
C5 C6 C11 C12 39.6(12) . . . . ?
C6 C7 C8 C3 0.4(15) . . . . ?
C6 C11 C12 C13 79.5(9) . . . . ?
C6 C11 C12 C17 -104.1(9) . . . . ?
C7 O2 C9 C10 -165.6(12) . . . . ?
C7 C6 C11 C12 -140.9(8) . . . . ?
C8 C3 C4 C5 7.7(14) . . . . ?
C8 C3 C4 C72 -175.6(9) . . . . ?
C9 O2 C7 C6 -179.6(12) . . . . ?
C9 O2 C7 C8 2.5(17) . . . . ?
C11 C6 C7 O2 5.1(13) . . . . ?
C11 C6 C7 C8 -177.0(9) . . . . ?
C11 C12 C13 O3 -3.5(10) . . . . ?
C11 C12 C13 C14 176.5(8) . . . . ?
C11 C12 C17 C16 -175.5(7) . . . . ?
C12 C13 C14 C15 1.0(13) . . . . ?
C13 O3 C18 C19 -178.6(7) . . . . ?
C13 C12 C17 C16 1.0(12) . . . . ?
C13 C14 C15 O4 179.9(8) . . . . ?
C13 C14 C15 C16 -2.7(12) . . . . ?
C14 C15 C16 C17 3.4(12) . . . . ?
C14 C15 C16 C22 -175.2(8) . . . . ?
C15 O4 C20 C21 -168.9(7) . . . . ?
C15 C16 C17 C12 -2.7(12) . . . . ?
C15 C16 C22 C23 144.6(9) . . . . ?
C15 C16 C22 C27 -38.7(12) . . . . ?
C16 C22 C23 C24 176.8(8) . . . . ?
C16 C22 C27 C26 -175.3(7) . . . . ?
C17 C12 C13 O3 179.9(7) . . . . ?
C17 C12 C13 C14 -0.1(12) . . . . ?
C17 C16 C22 C23 -34.1(11) . . . . ?
C17 C16 C22 C27 142.7(8) . . . . ?
C18 O3 C13 C12 174.7(7) . . . . ?
C18 O3 C13 C14 -5.3(12) . . . . ?
C20 O4 C15 C14 -8.6(12) . . . . ?
C20 O4 C15 C16 173.8(7) . . . . ?
C22 C16 C17 C12 176.1(7) . . . . ?
C22 C23 C24 C25 -0.3(14) . . . . ?
C23 C22 C27 C26 1.5(12) . . . . ?
C23 C24 C25 C26 -0.7(13) . . . . ?
C23 C24 C25 C28 177.7(8) . . . . ?
C24 C25 C26 C27 2.1(12) . . . . ?
C24 C25 C28 C29 -38.5(13) . . . . ?
C24 C25 C28 C32 141.0(9) . . . . ?
C25 C26 C27 C22 -2.5(12) . . . . ?
C25 C28 C29 C30 -7.5(15) . . . . ?
C25 C28 C29 C31 169.9(8) . . . . ?
C25 C28 C32 C33 139.0(9) . . . . ?
C25 C28 C32 C37 -46.3(12) . . . . ?
C26 C25 C28 C29 139.9(9) . . . . ?
C26 C25 C28 C32 -40.6(11) . . . . ?
C27 C22 C23 C24 -0.1(13) . . . . ?
C28 C25 C26 C27 -176.4(7) . . . . ?
C28 C32 C33 C34 176.5(8) . . . . ?
C28 C32 C37 C36 -175.8(8) . . . . ?
C29 C28 C32 C33 -41.5(13) . . . . ?
C29 C28 C32 C37 133.2(9) . . . . ?
C32 C28 C29 C30 173.0(9) . . . . ?
C32 C28 C29 C31 -9.6(14) . . . . ?
C32 C33 C34 C35 -2.5(14) . . . . ?
C33 C32 C37 C36 -0.8(13) . . . . ?
C33 C34 C35 C36 2.6(12) . . . . ?
C33 C34 C35 C38 -178.8(8) . . . . ?
C34 C35 C36 C37 -2.0(13) . . . . ?
C34 C35 C38 C39 37.0(13) . . . . ?
C34 C35 C38 C43 -143.4(8) . . . . ?
C35 C36 C37 C32 1.1(13) . . . . ?
C35 C38 C39 O5 1.3(13) . . . . ?
C35 C38 C39 C40 -177.7(8) . . . . ?
C35 C38 C43 C42 179.6(8) . . . . ?
C36 C35 C38 C39 -144.4(9) . . . . ?
C36 C35 C38 C43 35.1(12) . . . . ?
C37 C32 C33 C34 1.6(13) . . . . ?
C38 C35 C36 C37 179.4(8) . . . . ?
C38 C39 C40 C41 -2.0(15) . . . . ?
C39 O5 C44 C45 -176.4(9) . . . . ?
C39 C38 C43 C42 -0.8(13) . . . . ?
C39 C40 C41 O6 -175.4(9) . . . . ?
C39 C40 C41 C42 -0.7(15) . . . . ?
C40 C41 C42 C43 2.6(15) . . . . ?
C40 C41 C42 C48 -178.4(9) . . . . ?
C41 O6 C46 C47 170.6(12) . . . . ?
C41 C42 C43 C38 -1.9(14) . . . . ?
C41 C42 C48 C49 -146.6(9) . . . . ?
C42 C48 C49 C50 -102.9(10) . . . . ?
C42 C48 C49 C54 76.5(10) . . . . ?
C43 C38 C39 O5 -178.3(8) . . . . ?
C43 C38 C39 C40 2.7(13) . . . . ?
C43 C42 C48 C49 32.4(13) . . . . ?
C44 O5 C39 C38 175.5(9) . . . . ?
C44 O5 C39 C40 -5.5(14) . . . . ?
C46 O6 C41 C40 -3.1(15) . . . . ?
C46 O6 C41 C42 -178.0(10) . . . . ?
C48 C42 C43 C38 179.2(9) . . . . ?
C48 C49 C50 C51 -179.7(8) . . . . ?
C48 C49 C54 O7 0.6(11) . . . . ?
C48 C49 C54 C53 -176.8(7) . . . . ?
C49 C50 C51 C52 -1.9(12) . . . . ?
C49 C50 C51 C59 176.8(7) . . . . ?
C50 C49 C54 O7 -180.0(7) . . . . ?
C50 C49 C54 C53 2.7(11) . . . . ?
C50 C51 C52 O8 177.9(7) . . . . ?
C50 C51 C52 C53 -0.8(11) . . . . ?
C50 C51 C59 C60 -39.3(11) . . . . ?
C50 C51 C59 C64 141.0(9) . . . . ?
C51 C52 C53 C54 4.2(11) . . . . ?
C51 C59 C60 C61 178.8(8) . . . . ?
C51 C59 C64 C63 -178.4(8) . . . . ?
C52 O8 C57 C58 171.7(7) . . . . ?
C52 C51 C59 C60 139.3(8) . . . . ?
C52 C51 C59 C64 -40.4(12) . . . . ?
C52 C53 C54 O7 177.8(7) . . . . ?
C52 C53 C54 C49 -5.2(11) . . . . ?
C54 O7 C55 C56 -176.2(7) . . . . ?
C54 C49 C50 C51 0.9(12) . . . . ?
C55 O7 C54 C49 178.1(7) . . . . ?
C55 O7 C54 C53 -4.7(12) . . . . ?
C57 O8 C52 C51 -176.7(7) . . . . ?
C57 O8 C52 C53 2.0(10) . . . . ?
C59 C51 C52 O8 -0.8(10) . . . . ?
C59 C51 C52 C53 -179.6(7) . . . . ?
C59 C60 C61 C62 -1.5(14) . . . . ?
C60 C59 C64 C63 1.9(13) . . . . ?
C60 C61 C62 C63 4.2(13) . . . . ?
C60 C61 C62 C65 -178.4(9) . . . . ?
C61 C62 C63 C64 -3.8(13) . . . . ?
C61 C62 C65 C66 -35.2(14) . . . . ?
C61 C62 C65 C69 145.7(9) . . . . ?
C62 C63 C64 C59 0.8(13) . . . . ?
C62 C65 C66 C67 -11.3(16) . . . . ?
C62 C65 C66 C68 172.6(9) . . . . ?
C62 C65 C69 C70 136.2(9) . . . . ?
C62 C65 C69 C74 -43.2(13) . . . . ?
C63 C62 C65 C66 142.2(10) . . . . ?
C63 C62 C65 C69 -36.9(13) . . . . ?
C64 C59 C60 C61 -1.5(13) . . . . ?
C65 C62 C63 C64 178.7(8) . . . . ?
C65 C69 C70 C71 179.8(8) . . . . ?
C65 C69 C74 C73 -177.3(8) . . . . ?
C66 C65 C69 C70 -42.8(14) . . . . ?
C66 C65 C69 C74 137.8(10) . . . . ?
C69 C65 C66 C67 167.7(10) . . . . ?
C69 C65 C66 C68 -8.4(15) . . . . ?
C69 C70 C71 C72 -1.3(14) . . . . ?
C70 C69 C74 C73 3.2(14) . . . . ?
C70 C71 C72 C4 175.5(8) . . . . ?
C70 C71 C72 C73 1.1(13) . . . . ?
C71 C72 C73 C74 1.3(13) . . . . ?
C72 C4 C5 C6 178.6(8) . . . . ?
C72 C73 C74 C69 -3.5(13) . . . . ?
C74 C69 C70 C71 -0.8(13) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT340_a_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.012 Ang.  
RESPONSE: It is due to bad crystal quality and weak diffractions at high angles.
;
####################################################################### 
# 
# 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_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2106844'
loop_
_audit_author_name
_audit_author_address
'Shuo Li' 'shanghai University'
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H68 N4 O8, C H Cl3'
_chemical_formula_sum            'C75 H69 Cl3 N4 O8'
_chemical_formula_weight         1260.69
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.827(7)
_cell_length_b                   6.3265(10)
_cell_length_c                   28.385(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.958(8)
_cell_angle_gamma                90
_cell_volume                     7752(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      57.443
_cell_measurement_theta_min      2.750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1535 before and 0.0985 after correction.
The Ratio of minimum to maximum transmission is 0.6250.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31492
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.907
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4481
_reflns_number_total             7106
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7106
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.1427
_refine_ls_restrained_S_all      1.205
_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)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4229
_refine_ls_wR_factor_ref         0.4535
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C7 \\sim Cl2-C7 \\sim Cl1-C7
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Cl1, C7, Cl3, Cl2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) C7(0.5) H7(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00X(H00E,H00G), C014(H01D,H01E), C015(H01F,H01G), C017(H01H,
 H01I)
5.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00F(H00F), C00H(H00H), C00J(H00J),
 C00N(H00N), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C012(H012)
5.d Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C018(H01J,H01K,H01L), C019(H01M,H01N,H01O), C01B(H01P,
 H01Q,H01R)
;
_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
O001 O 0.78254(8) 0.8385(5) 0.70307(13) 0.0556(9) Uani 1 1 d . . . . .
O002 O 0.86393(9) 1.3614(6) 0.71015(15) 0.0664(10) Uani 1 1 d . . . . .
O003 O 0.56754(10) 0.2197(9) 0.46319(19) 0.0852(14) Uani 1 1 d . . . . .
O005 O 0.60840(12) -0.2769(7) 0.36020(18) 0.0832(13) Uani 1 1 d . . . . .
C007 C 0.77749(11) 1.1275(7) 0.65045(18) 0.0493(11) Uani 1 1 d . . . . .
C008 C 0.74467(11) 1.0729(8) 0.63215(18) 0.0496(11) Uani 1 1 d . . . . .
C009 C 0.72252(11) 1.2329(8) 0.6244(2) 0.0573(12) Uani 1 1 d . . . . .
H009 H 0.729001 1.375453 0.629766 0.069 Uiso 1 1 calc R U . . .
C00A C 0.68121(11) 0.9819(9) 0.60145(19) 0.0553(12) Uani 1 1 d . . . . .
C00B C 0.82015(11) 1.3795(8) 0.65125(19) 0.0521(11) Uani 1 1 d . . . . .
C00C C 0.73421(11) 0.8635(8) 0.62352(19) 0.0537(11) Uani 1 1 d . . . . .
H00C H 0.748549 0.749788 0.628930 0.064 Uiso 1 1 calc R U . . .
C00D C 0.82436(11) 1.0915(8) 0.70870(19) 0.0534(11) Uani 1 1 d . . . . .
H00D H 0.836162 1.017925 0.734859 0.064 Uiso 1 1 calc R U . . .
C00E C 0.79550(11) 1.0185(8) 0.68804(18) 0.0505(11) Uani 1 1 d . . . . .
C00F C 0.79099(11) 1.3060(8) 0.63275(19) 0.0528(11) Uani 1 1 d . . . . .
H00F H 0.779317 1.379909 0.606531 0.063 Uiso 1 1 calc R U . . .
C00G C 0.63945(12) 0.0048(9) 0.39545(19) 0.0568(12) Uani 1 1 d . . . . .
C00H C 0.61200(12) 0.4325(9) 0.5272(2) 0.0592(13) Uani 1 1 d . . . . .
H00H H 0.597848 0.325659 0.532911 0.071 Uiso 1 1 calc R U . . .
C00I C 0.64028(12) 0.7526(9) 0.5532(2) 0.0571(12) Uani 1 1 d . . . . .
C00J C 0.70343(12) 0.8231(8) 0.6073(2) 0.0551(12) Uani 1 1 d . . . . .
H00J H 0.697087 0.681570 0.599916 0.066 Uiso 1 1 calc R U . . .
C00K C 0.62541(12) 0.4239(9) 0.4859(2) 0.0590(13) Uani 1 1 d . . . . .
C00L C 0.64812(12) 0.9264(9) 0.5880(2) 0.0593(13) Uani 1 1 d . . . . .
C00M C 0.79873(12) 0.7307(8) 0.74500(19) 0.0553(12) Uani 1 1 d . . . . .
H00A H 0.801464 0.825951 0.773077 0.066 Uiso 1 1 calc R U . . .
H00B H 0.819411 0.683479 0.739702 0.066 Uiso 1 1 calc R U . . .
C00N C 0.65347(11) 0.7466(9) 0.5122(2) 0.0562(12) Uani 1 1 d . . . . .
H00N H 0.667914 0.852726 0.507207 0.067 Uiso 1 1 calc R U . . .
C00O C 0.83608(11) 1.2742(9) 0.6909(2) 0.0558(12) Uani 1 1 d . . . . .
C00P C 0.61952(12) 0.2430(8) 0.45103(19) 0.0562(12) Uani 1 1 d . . . . .
C00Q C 0.64260(12) 0.1769(9) 0.4271(2) 0.0594(13) Uani 1 1 d . . . . .
H00Q H 0.661675 0.251841 0.432314 0.071 Uiso 1 1 calc R U . . .
C00R C 0.62594(12) 1.0247(9) 0.6084(2) 0.0610(13) Uani 1 1 d . . . . .
C00S C 0.61917(13) 0.5950(9) 0.5597(2) 0.0608(13) Uani 1 1 d . . . . .
H00S H 0.609490 0.599605 0.587170 0.073 Uiso 1 1 calc R U . . .
C00T C 0.64591(12) 0.5869(9) 0.4780(2) 0.0592(13) Uani 1 1 d . . . . .
H00T H 0.654560 0.588272 0.449530 0.071 Uiso 1 1 calc R U . . .
C00U C 0.69137(12) 1.1910(9) 0.6091(2) 0.0616(13) Uani 1 1 d . . . . .
H00U H 0.676909 1.304036 0.603711 0.074 Uiso 1 1 calc R U . . .
N00V N 0.63622(13) 1.3063(11) 0.6754(2) 0.0855(16) Uani 1 1 d . . . . .
C00W C 0.61065(13) -0.1011(9) 0.3896(2) 0.0639(14) Uani 1 1 d . . . . .
C00X C 0.66527(13) -0.0649(8) 0.3701(2) 0.0624(13) Uani 1 1 d . . . . .
H00E H 0.656978 -0.165618 0.344328 0.075 Uiso 1 1 calc R U . . .
H00G H 0.681307 -0.139170 0.393006 0.075 Uiso 1 1 calc R U . . .
C00Y C 0.59374(14) 0.9884(11) 0.5937(2) 0.0700(15) Uani 1 1 d . . . . .
N00Z N 0.56701(12) 0.9653(11) 0.5830(3) 0.0904(18) Uani 1 1 d . . . . .
C010 C 0.59046(13) 0.1411(10) 0.4422(2) 0.0654(14) Uani 1 1 d . . . . .
C011 C 0.77918(15) 0.5443(10) 0.7531(2) 0.0662(14) Uani 1 1 d . . . . .
H01A H 0.775572 0.456314 0.724227 0.099 Uiso 1 1 calc R U . . .
H01B H 0.759285 0.593785 0.760207 0.099 Uiso 1 1 calc R U . . .
H01C H 0.789894 0.461000 0.780043 0.099 Uiso 1 1 calc R U . . .
C012 C 0.58669(13) -0.0312(11) 0.4111(2) 0.0725(16) Uani 1 1 d . . . . .
H012 H 0.567260 -0.101565 0.404728 0.087 Uiso 1 1 calc R U . . .
C013 C 0.63248(13) 1.1780(11) 0.6453(3) 0.0717(16) Uani 1 1 d . . . . .
C014 C 0.87902(17) 1.2955(14) 0.7559(3) 0.086(2) Uani 1 1 d . . . . .
H01D H 0.885079 1.144969 0.755136 0.103 Uiso 1 1 calc R U . . .
H01E H 0.865128 1.312699 0.779660 0.103 Uiso 1 1 calc R U . . .
C015 C 0.53767(14) 0.1190(14) 0.4552(3) 0.085(2) Uani 1 1 d . . . . .
H01F H 0.539349 -0.028295 0.467177 0.102 Uiso 1 1 calc R U . . .
H01G H 0.528805 0.117120 0.420696 0.102 Uiso 1 1 calc R U . . .
C017 C 0.57969(19) -0.3948(14) 0.3551(3) 0.095(2) Uani 1 1 d . . . . .
H01H H 0.577001 -0.452025 0.386572 0.114 Uiso 1 1 calc R U . . .
H01I H 0.562047 -0.299488 0.343637 0.114 Uiso 1 1 calc R U . . .
C018 C 0.51782(17) 0.2481(15) 0.4824(4) 0.103(3) Uani 1 1 d . . . . .
H01J H 0.518940 0.397256 0.473522 0.154 Uiso 1 1 calc R U . . .
H01K H 0.525228 0.231904 0.516782 0.154 Uiso 1 1 calc R U . . .
H01L H 0.496305 0.199440 0.474539 0.154 Uiso 1 1 calc R U . . .
C019 C 0.90768(18) 1.4349(16) 0.7689(3) 0.104(3) Uani 1 1 d . . . . .
H01M H 0.920687 1.421678 0.744257 0.156 Uiso 1 1 calc R U . . .
H01N H 0.919456 1.389946 0.799831 0.156 Uiso 1 1 calc R U . . .
H01O H 0.901282 1.582528 0.771054 0.156 Uiso 1 1 calc R U . . .
C01B C 0.5799(2) -0.5627(16) 0.3223(4) 0.114(3) Uani 1 1 d . . . . .
H01P H 0.582431 -0.505649 0.291071 0.171 Uiso 1 1 calc R U . . .
H01Q H 0.560330 -0.640474 0.319025 0.171 Uiso 1 1 calc R U . . .
H01R H 0.597158 -0.658330 0.333978 0.171 Uiso 1 1 calc R U . . .
Cl1 Cl 0.49964(12) 0.3470(11) 0.61410(19) 0.1293(18) Uani 0.5 1 d D . P . .
Cl2 Cl 0.56311(11) 0.4507(9) 0.6602(2) 0.1168(15) Uani 0.5 1 d D . P . .
Cl3 Cl 0.51257(16) 0.7070(14) 0.6748(4) 0.184(4) Uani 0.5 1 d D . P . .
C7 C 0.5268(3) 0.535(4) 0.6370(12) 0.166(10) Uani 0.5 1 d D . P . .
H7 H 0.529512 0.622952 0.608770 0.199 Uiso 0.5 1 calc R U P . .


_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
O001 C00E 1.373(6) . ?
O001 C00M 1.447(6) . ?
O002 C00O 1.365(6) . ?
O002 C014 1.414(8) . ?
O003 C010 1.348(8) . ?
O003 C015 1.438(7) . ?
O005 C00W 1.384(8) . ?
O005 C017 1.448(8) . ?
C007 C008 1.483(7) . ?
C007 C00E 1.395(7) . ?
C007 C00F 1.407(7) . ?
C008 C009 1.393(7) . ?
C008 C00C 1.409(7) . ?
C009 H009 0.9500 . ?
C009 C00U 1.385(7) . ?
C00A C00J 1.389(7) . ?
C00A C00L 1.476(7) . ?
C00A C00U 1.401(8) . ?
C00B C00F 1.376(7) . ?
C00B C00O 1.387(8) . ?
C00B C00X 1.512(7) 7_666 ?
C00C H00C 0.9500 . ?
C00C C00J 1.372(7) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.378(7) . ?
C00D C00O 1.395(8) . ?
C00F H00F 0.9500 . ?
C00G C00Q 1.403(8) . ?
C00G C00W 1.413(7) . ?
C00G C00X 1.509(8) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.400(8) . ?
C00H C00S 1.381(8) . ?
C00I C00L 1.480(8) . ?
C00I C00N 1.386(8) . ?
C00I C00S 1.394(8) . ?
C00J H00J 0.9500 . ?
C00K C00P 1.506(8) . ?
C00K C00T 1.411(7) . ?
C00L C00R 1.364(8) . ?
C00M H00A 0.9900 . ?
C00M H00B 0.9900 . ?
C00M C011 1.498(8) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.401(8) . ?
C00P C00Q 1.377(8) . ?
C00P C010 1.411(7) . ?
C00Q H00Q 0.9500 . ?
C00R C00Y 1.419(8) . ?
C00R C013 1.419(9) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
N00V C013 1.168(9) . ?
C00W C012 1.376(9) . ?
C00X H00E 0.9900 . ?
C00X H00G 0.9900 . ?
C00Y N00Z 1.167(8) . ?
C010 C012 1.394(9) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H012 0.9500 . ?
C014 H01D 0.9900 . ?
C014 H01E 0.9900 . ?
C014 C019 1.527(10) . ?
C015 H01F 0.9900 . ?
C015 H01G 0.9900 . ?
C015 C018 1.500(11) . ?
C017 H01H 0.9900 . ?
C017 H01I 0.9900 . ?
C017 C01B 1.414(13) . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C01B H01P 0.9800 . ?
C01B H01Q 0.9800 . ?
C01B H01R 0.9800 . ?
Cl1 C7 1.727(15) . ?
Cl2 C7 1.698(15) . ?
Cl3 C7 1.722(16) . ?
C7 H7 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00E O001 C00M 118.4(4) . . ?
C00O O002 C014 119.5(5) . . ?
C010 O003 C015 119.6(5) . . ?
C00W O005 C017 116.4(5) . . ?
C00E C007 C008 122.6(4) . . ?
C00E C007 C00F 116.9(4) . . ?
C00F C007 C008 120.3(4) . . ?
C009 C008 C007 119.5(4) . . ?
C009 C008 C00C 117.3(4) . . ?
C00C C008 C007 123.1(4) . . ?
C008 C009 H009 118.9 . . ?
C00U C009 C008 122.2(5) . . ?
C00U C009 H009 118.9 . . ?
C00J C00A C00L 119.7(5) . . ?
C00J C00A C00U 117.8(5) . . ?
C00U C00A C00L 122.4(5) . . ?
C00F C00B C00O 116.8(5) . . ?
C00F C00B C00X 122.6(5) . 7_666 ?
C00O C00B C00X 120.6(5) . 7_666 ?
C008 C00C H00C 119.8 . . ?
C00J C00C C008 120.3(5) . . ?
C00J C00C H00C 119.8 . . ?
C00E C00D H00D 120.3 . . ?
C00E C00D C00O 119.4(5) . . ?
C00O C00D H00D 120.3 . . ?
O001 C00E C007 116.0(4) . . ?
O001 C00E C00D 123.0(5) . . ?
C00D C00E C007 121.1(4) . . ?
C007 C00F H00F 118.1 . . ?
C00B C00F C007 123.7(5) . . ?
C00B C00F H00F 118.1 . . ?
C00Q C00G C00W 115.5(5) . . ?
C00Q C00G C00X 122.2(5) . . ?
C00W C00G C00X 122.3(5) . . ?
C00K C00H H00H 119.7 . . ?
C00S C00H H00H 119.7 . . ?
C00S C00H C00K 120.6(5) . . ?
C00N C00I C00L 120.0(5) . . ?
C00N C00I C00S 118.4(5) . . ?
C00S C00I C00L 121.6(5) . . ?
C00A C00J H00J 118.9 . . ?
C00C C00J C00A 122.3(5) . . ?
C00C C00J H00J 118.9 . . ?
C00H C00K C00P 122.1(5) . . ?
C00H C00K C00T 118.4(5) . . ?
C00T C00K C00P 119.5(5) . . ?
C00A C00L C00I 116.9(5) . . ?
C00R C00L C00A 121.5(5) . . ?
C00R C00L C00I 121.5(5) . . ?
O001 C00M H00A 110.4 . . ?
O001 C00M H00B 110.4 . . ?
O001 C00M C011 106.5(4) . . ?
H00A C00M H00B 108.6 . . ?
C011 C00M H00A 110.4 . . ?
C011 C00M H00B 110.4 . . ?
C00I C00N H00N 119.4 . . ?
C00I C00N C00T 121.2(5) . . ?
C00T C00N H00N 119.4 . . ?
O002 C00O C00B 114.9(5) . . ?
O002 C00O C00D 123.3(5) . . ?
C00B C00O C00D 121.8(5) . . ?
C00Q C00P C00K 119.9(4) . . ?
C00Q C00P C010 119.4(5) . . ?
C010 C00P C00K 120.7(5) . . ?
C00G C00Q H00Q 118.3 . . ?
C00P C00Q C00G 123.5(5) . . ?
C00P C00Q H00Q 118.3 . . ?
C00L C00R C00Y 123.1(5) . . ?
C00L C00R C013 123.8(5) . . ?
C00Y C00R C013 113.0(5) . . ?
C00H C00S C00I 121.5(5) . . ?
C00H C00S H00S 119.2 . . ?
C00I C00S H00S 119.2 . . ?
C00K C00T H00T 120.1 . . ?
C00N C00T C00K 119.8(5) . . ?
C00N C00T H00T 120.1 . . ?
C009 C00U C00A 119.9(5) . . ?
C009 C00U H00U 120.0 . . ?
C00A C00U H00U 120.0 . . ?
O005 C00W C00G 114.9(5) . . ?
C012 C00W O005 123.1(5) . . ?
C012 C00W C00G 122.0(5) . . ?
C00B C00X H00E 109.3 7_666 . ?
C00B C00X H00G 109.3 7_666 . ?
C00G C00X C00B 111.6(4) . 7_666 ?
C00G C00X H00E 109.3 . . ?
C00G C00X H00G 109.3 . . ?
H00E C00X H00G 108.0 . . ?
N00Z C00Y C00R 177.0(7) . . ?
O003 C010 C00P 118.1(5) . . ?
O003 C010 C012 123.5(5) . . ?
C012 C010 C00P 118.3(5) . . ?
C00M C011 H01A 109.5 . . ?
C00M C011 H01B 109.5 . . ?
C00M C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00W C012 C010 121.1(5) . . ?
C00W C012 H012 119.5 . . ?
C010 C012 H012 119.5 . . ?
N00V C013 C00R 176.5(6) . . ?
O002 C014 H01D 110.4 . . ?
O002 C014 H01E 110.4 . . ?
O002 C014 C019 106.7(6) . . ?
H01D C014 H01E 108.6 . . ?
C019 C014 H01D 110.4 . . ?
C019 C014 H01E 110.4 . . ?
O003 C015 H01F 110.6 . . ?
O003 C015 H01G 110.6 . . ?
O003 C015 C018 105.7(6) . . ?
H01F C015 H01G 108.7 . . ?
C018 C015 H01F 110.6 . . ?
C018 C015 H01G 110.6 . . ?
O005 C017 H01H 109.6 . . ?
O005 C017 H01I 109.6 . . ?
H01H C017 H01I 108.1 . . ?
C01B C017 O005 110.4(7) . . ?
C01B C017 H01H 109.6 . . ?
C01B C017 H01I 109.6 . . ?
C015 C018 H01J 109.5 . . ?
C015 C018 H01K 109.5 . . ?
C015 C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C014 C019 H01M 109.5 . . ?
C014 C019 H01N 109.5 . . ?
C014 C019 H01O 109.5 . . ?
H01M C019 H01N 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
C017 C01B H01P 109.5 . . ?
C017 C01B H01Q 109.5 . . ?
C017 C01B H01R 109.5 . . ?
H01P C01B H01Q 109.5 . . ?
H01P C01B H01R 109.5 . . ?
H01Q C01B H01R 109.5 . . ?
Cl1 C7 H7 104.6 . . ?
Cl2 C7 Cl1 118.0(13) . . ?
Cl2 C7 Cl3 111.9(12) . . ?
Cl2 C7 H7 104.6 . . ?
Cl3 C7 Cl1 111.7(12) . . ?
Cl3 C7 H7 104.6 . . ?

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
O003 C010 C012 C00W 178.1(7) . . . . ?
O005 C00W C012 C010 177.1(6) . . . . ?
C007 C008 C009 C00U -177.5(5) . . . . ?
C007 C008 C00C C00J 178.9(5) . . . . ?
C008 C007 C00E O001 8.6(7) . . . . ?
C008 C007 C00E C00D -170.6(5) . . . . ?
C008 C007 C00F C00B 173.1(5) . . . . ?
C008 C009 C00U C00A 0.8(9) . . . . ?
C008 C00C C00J C00A -3.8(8) . . . . ?
C009 C008 C00C C00J 1.1(8) . . . . ?
C00A C00L C00R C00Y 174.6(6) . . . . ?
C00A C00L C00R C013 -3.2(9) . . . . ?
C00C C008 C009 C00U 0.3(8) . . . . ?
C00E O001 C00M C011 179.3(4) . . . . ?
C00E C007 C008 C009 133.1(5) . . . . ?
C00E C007 C008 C00C -44.6(7) . . . . ?
C00E C007 C00F C00B -1.8(7) . . . . ?
C00E C00D C00O O002 177.8(5) . . . . ?
C00E C00D C00O C00B -3.3(8) . . . . ?
C00F C007 C008 C009 -41.4(7) . . . . ?
C00F C007 C008 C00C 140.8(5) . . . . ?
C00F C007 C00E O001 -176.6(4) . . . . ?
C00F C007 C00E C00D 4.1(7) . . . . ?
C00F C00B C00O O002 -175.5(4) . . . . ?
C00F C00B C00O C00D 5.4(8) . . . . ?
C00G C00W C012 C010 -4.0(10) . . . . ?
C00H C00K C00P C00Q -146.2(6) . . . . ?
C00H C00K C00P C010 34.4(8) . . . . ?
C00H C00K C00T C00N 2.9(8) . . . . ?
C00I C00L C00R C00Y -8.3(9) . . . . ?
C00I C00L C00R C013 173.8(6) . . . . ?
C00I C00N C00T C00K -2.4(8) . . . . ?
C00J C00A C00L C00I -38.6(7) . . . . ?
C00J C00A C00L C00R 138.6(6) . . . . ?
C00J C00A C00U C009 -3.3(8) . . . . ?
C00K C00H C00S C00I -1.3(9) . . . . ?
C00K C00P C00Q C00G 177.5(5) . . . . ?
C00K C00P C010 O003 4.6(9) . . . . ?
C00K C00P C010 C012 -177.3(6) . . . . ?
C00L C00A C00J C00C -174.6(5) . . . . ?
C00L C00A C00U C009 176.1(5) . . . . ?
C00L C00I C00N C00T -178.4(5) . . . . ?
C00L C00I C00S C00H -179.7(5) . . . . ?
C00M O001 C00E C007 -173.8(4) . . . . ?
C00M O001 C00E C00D 5.4(7) . . . . ?
C00N C00I C00L C00A -46.0(7) . . . . ?
C00N C00I C00L C00R 136.9(6) . . . . ?
C00N C00I C00S C00H 1.8(8) . . . . ?
C00O O002 C014 C019 -175.0(6) . . . . ?
C00O C00B C00F C007 -2.9(8) . . . . ?
C00O C00D C00E O001 179.1(4) . . . . ?
C00O C00D C00E C007 -1.7(7) . . . . ?
C00P C00K C00T C00N -174.8(5) . . . . ?
C00P C010 C012 C00W 0.1(10) . . . . ?
C00Q C00G C00W O005 -176.9(5) . . . . ?
C00Q C00G C00W C012 4.1(9) . . . . ?
C00Q C00G C00X C00B -46.2(7) . . . 7_666 ?
C00Q C00P C010 O003 -174.8(6) . . . . ?
C00Q C00P C010 C012 3.3(9) . . . . ?
C00S C00H C00K C00P 176.6(5) . . . . ?
C00S C00H C00K C00T -1.1(8) . . . . ?
C00S C00I C00L C00A 135.7(6) . . . . ?
C00S C00I C00L C00R -41.5(8) . . . . ?
C00S C00I C00N C00T 0.0(8) . . . . ?
C00T C00K C00P C00Q 31.5(8) . . . . ?
C00T C00K C00P C010 -148.0(6) . . . . ?
C00U C00A C00J C00C 4.8(8) . . . . ?
C00U C00A C00L C00I 142.0(6) . . . . ?
C00U C00A C00L C00R -40.8(8) . . . . ?
C00W O005 C017 C01B 177.0(8) . . . . ?
C00W C00G C00Q C00P -0.6(8) . . . . ?
C00W C00G C00X C00B 134.9(6) . . . 7_666 ?
C00X C00B C00F C007 176.8(5) 7_666 . . . ?
C00X C00B C00O O002 4.8(7) 7_666 . . . ?
C00X C00B C00O C00D -174.2(5) 7_666 . . . ?
C00X C00G C00Q C00P -179.5(5) . . . . ?
C00X C00G C00W O005 2.0(8) . . . . ?
C00X C00G C00W C012 -177.0(6) . . . . ?
C010 O003 C015 C018 -178.6(7) . . . . ?
C010 C00P C00Q C00G -3.1(9) . . . . ?
C014 O002 C00O C00B 166.8(6) . . . . ?
C014 O002 C00O C00D -14.2(8) . . . . ?
C015 O003 C010 C00P -179.6(6) . . . . ?
C015 O003 C010 C012 2.4(10) . . . . ?
C017 O005 C00W C00G 177.4(6) . . . . ?
C017 O005 C00W C012 -3.7(10) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.158 0.000 149 47 ' '
2 0.750 0.658 0.000 149 47 ' '
3 0.500 -0.174 0.250 79 19 ' '
4 1.000 0.326 0.250 79 19 ' '
5 0.250 0.070 0.500 149 47 ' '
6 0.750 0.570 0.500 149 47 ' '
7 0.500 0.174 0.750 80 19 ' '
8 1.000 0.674 0.750 80 19 ' '

_platon_squeeze_void_probe_radius 1.20
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT084_a_sq                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: This alert was caused by the poor crystal quality and 
very weak diffraction at high angles.
;
####################################################################### 
# 
# 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_a2
_database_code_depnum_ccdc_archive 'CCDC 2106866'
loop_
_audit_author_name
_audit_author_address
'Shuo Li'
;shanghai University
China
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C74 H67 N4 O8), C7 H8'
_chemical_formula_sum            'C155 H142 N8 O16'
_chemical_formula_weight         2372.76
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.645(5)
_cell_length_b                   17.153(5)
_cell_length_c                   17.234(6)
_cell_angle_alpha                94.326(9)
_cell_angle_beta                 101.803(9)
_cell_angle_gamma                111.239(7)
_cell_volume                     3896(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    760
_cell_measurement_temperature    141.0
_cell_measurement_theta_max      56.86
_cell_measurement_theta_min      12.044
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.7511
_exptl_absorpt_correction_T_min  0.4212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1868 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.5608.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1522
_diffrn_reflns_av_unetI/netI     0.1846
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36417
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.899
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      141.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5996
_reflns_number_total             14019
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         14019
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.2512
_refine_ls_R_factor_gt           0.1449
_refine_ls_restrained_S_all      1.075
_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)+(0.0500P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3106
_refine_ls_wR_factor_ref         0.3550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C2 \\sim C3 \\sim C4 \\sim C1: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
C81 \\sim C80 \\sim C78 \\sim C77 \\sim C77A \\sim C80A \\sim C78A \\sim C81A:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C13A \\sim C14A \\sim C14 \\sim C13 \\sim C87 \\sim C86 \\sim C16A \\sim C17A:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C24 \\sim C25: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C62 \\sim C61: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
3. Others
 Sof(C77A)=Sof(H77A)=Sof(C80A)=Sof(H80A)=Sof(C78A)=Sof(H78A)=Sof(C81A)=
 Sof(H81A)=1-FVAR(1)
 Sof(C81)=Sof(H81)=Sof(C80)=Sof(H80)=Sof(C78)=Sof(H78)=Sof(C77)=Sof(H77)=FVAR(1)
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C87)=Sof(H87)=Sof(C86)=Sof(H86)=1-
 FVAR(2)
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=
 FVAR(2)
 Fixed Sof: C2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5)
 H6(0.5) C7(0.5) H7(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C65(H65A,H65B), C61(H61A,H61B), C74(H74A,H74B), C26(H26A,
 H26B), C63(H63A,H63B), C72(H72A,H72B), C35(H35A,H35B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C54(H54), C59(H59), C41(H41), C40(H40), C53(H53), C34(H34),
 C44(H44), C37(H37), C43(H43), C56(H56), C50(H50), C51(H51), C70(H70), C31(H31),
  C19(H19), C22(H22), C81(H81), C13(H13), C80(H80), C78(H78), C14(H14),
 C77(H77), C16A(H16A), C17A(H17A), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7),
 C77A(H77A), C80A(H80A), C78A(H78A), C81A(H81A), C13A(H13A), C14A(H14A),
 C87(H87), C86(H86)
4.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
4.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C27(H27A,H27B,H27C), C75(H75A,H75B,H75C), C73(H73A,H73B,
 H73C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C), C36(H36A,H36B,H36C), C25(H25A,
 H25B,H25C), C1(H1A,H1B,H1C)
;
_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
O4 O 0.3245(3) 0.3413(3) 0.4626(3) 0.0755(14) Uani 1 1 d . . . . .
O2 O 0.0600(3) 0.1482(3) 0.0003(3) 0.0761(15) Uani 1 1 d . . . . .
O7 O 1.0172(4) 0.9331(3) 0.6541(4) 0.0839(16) Uani 1 1 d . . . . .
O5 O 1.1920(3) 0.6432(3) 0.7006(3) 0.0831(17) Uani 1 1 d . . . . .
O3 O 0.0903(3) 0.2381(4) 0.1994(3) 0.0826(16) Uani 1 1 d . . . . .
O8 O 0.7020(4) 0.8740(3) 0.4594(3) 0.0812(15) Uani 1 1 d . . . . .
O6 O 1.2823(4) 0.9356(3) 0.6603(4) 0.0911(19) Uani 1 1 d . . . . .
C66 C 0.9981(5) 0.8860(4) 0.5174(5) 0.065(2) Uani 1 1 d . . . . .
C49 C 0.8470(4) 0.4312(4) 0.5584(4) 0.0571(17) Uani 1 1 d . . . . .
C67 C 0.9370(5) 0.8577(4) 0.4410(5) 0.0632(18) Uani 1 1 d . . . . .
H67 H 0.965464 0.842542 0.400435 0.076 Uiso 1 1 calc R U . . .
C42 C 0.6696(4) 0.3295(4) 0.4895(4) 0.0583(17) Uani 1 1 d . . . . .
C54 C 0.9067(4) 0.4658(4) 0.6354(5) 0.0612(18) Uani 1 1 d . . . . .
H54 H 0.895624 0.433340 0.677318 0.073 Uiso 1 1 calc R U . . .
C76 C 0.7739(5) 0.8175(4) 0.3353(5) 0.0640(19) Uani 1 1 d . . . . .
C55 C 1.0782(4) 0.6833(4) 0.6103(4) 0.0607(18) Uani 1 1 d . . . . .
C59 C 1.2391(5) 0.7904(4) 0.6848(5) 0.067(2) Uani 1 1 d . . . . .
H59 H 1.300018 0.806377 0.725561 0.080 Uiso 1 1 calc R U . . .
C41 C 0.6274(4) 0.3906(4) 0.5006(4) 0.0617(18) Uani 1 1 d . . . . .
H41 H 0.665593 0.441228 0.538346 0.074 Uiso 1 1 calc R U . . .
C30 C 0.1800(4) 0.2558(4) 0.2524(5) 0.067(2) Uani 1 1 d . . . . .
C40 C 0.5316(4) 0.3774(4) 0.4574(5) 0.0634(19) Uani 1 1 d . . . . .
H40 H 0.504792 0.419338 0.465566 0.076 Uiso 1 1 calc R U . . .
C39 C 0.4730(4) 0.3038(4) 0.4017(4) 0.0612(18) Uani 1 1 d . . . . .
C53 C 0.9821(5) 0.5465(4) 0.6534(4) 0.0625(18) Uani 1 1 d . . . . .
H53 H 1.022618 0.568031 0.706798 0.075 Uiso 1 1 calc R U . . .
C34 C 0.3441(5) 0.2537(4) 0.2706(5) 0.0627(18) Uani 1 1 d . . . . .
H34 H 0.392816 0.240636 0.249369 0.075 Uiso 1 1 calc R U . . .
C44 C 0.5163(4) 0.2448(4) 0.3906(4) 0.0627(18) Uani 1 1 d . . . . .
H44 H 0.478899 0.195172 0.351511 0.075 Uiso 1 1 calc R U . . .
C68 C 0.8368(5) 0.8494(4) 0.4178(5) 0.0639(19) Uani 1 1 d . . . . .
C60 C 1.1709(5) 0.7066(4) 0.6654(5) 0.066(2) Uani 1 1 d . . . . .
C28 C 0.2223(5) 0.1960(4) 0.1339(5) 0.071(2) Uani 1 1 d . . . . .
H28A H 0.156649 0.147228 0.123332 0.085 Uiso 1 1 calc R U . . .
H28B H 0.273568 0.173319 0.125706 0.085 Uiso 1 1 calc R U . . .
C29 C 0.2502(5) 0.2362(4) 0.2198(5) 0.0639(19) Uani 1 1 d . . . . .
C71 C 0.9550(5) 0.9088(4) 0.5780(5) 0.071(2) Uani 1 1 d . . . . .
N3 N 0.9769(5) 0.2974(4) 0.6382(5) 0.085(2) Uani 1 1 d . . . . .
C65 C 1.1062(5) 0.8968(4) 0.5390(5) 0.067(2) Uani 1 1 d . . . . .
H65A H 1.146740 0.953866 0.571128 0.081 Uiso 1 1 calc R U . . .
H65B H 1.128971 0.894708 0.488852 0.081 Uiso 1 1 calc R U . . .
C32 C 0.2976(5) 0.3072(4) 0.3811(5) 0.068(2) Uani 1 1 d . . . . .
C33 C 0.3709(4) 0.2899(4) 0.3519(5) 0.0631(19) Uani 1 1 d . . . . .
O1 O 0.2077(4) 0.4073(4) -0.1016(4) 0.110(2) Uani 1 1 d . . . . .
C57 C 1.1289(4) 0.8315(4) 0.5860(4) 0.0613(18) Uani 1 1 d . . . . .
C37 C 0.2478(5) 0.3546(5) 0.4944(5) 0.071(2) Uani 1 1 d . . . . .
H37 H 0.179083 0.339025 0.466486 0.086 Uiso 1 1 calc R U . . .
C43 C 0.6117(4) 0.2560(4) 0.4345(4) 0.0631(18) Uani 1 1 d . . . . .
H43 H 0.637597 0.213396 0.426868 0.076 Uiso 1 1 calc R U . . .
C56 C 1.0602(4) 0.7469(4) 0.5695(4) 0.0603(18) Uani 1 1 d . . . . .
H56 H 0.998946 0.731580 0.529195 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3631(5) 0.4764(4) 0.0408(4) 0.0616(18) Uani 1 1 d . . . . .
C12 C 0.5153(5) 0.6405(4) 0.0734(5) 0.069(2) Uani 1 1 d . . . . .
C48 C 0.8985(5) 0.2923(4) 0.6064(5) 0.068(2) Uani 1 1 d . . . . .
C20 C 0.2138(5) 0.2541(4) 0.0716(4) 0.0621(18) Uani 1 1 d . . . . .
C45 C 0.7705(4) 0.3441(4) 0.5376(4) 0.0567(17) Uani 1 1 d . . . . .
C50 C 0.8622(4) 0.4821(4) 0.4980(4) 0.0588(17) Uani 1 1 d . . . . .
H50 H 0.820686 0.460894 0.444827 0.071 Uiso 1 1 calc R U . . .
C51 C 0.9374(4) 0.5628(4) 0.5158(4) 0.0577(17) Uani 1 1 d . . . . .
H51 H 0.947067 0.595963 0.474185 0.069 Uiso 1 1 calc R U . . .
C70 C 0.8558(5) 0.9039(4) 0.5597(5) 0.070(2) Uani 1 1 d . . . . .
H70 H 0.827235 0.919243 0.600267 0.084 Uiso 1 1 calc R U . . .
N4 N 0.6752(5) 0.1268(4) 0.5576(5) 0.104(3) Uani 1 1 d . . . . .
C31 C 0.2029(5) 0.2910(5) 0.3324(6) 0.076(2) Uani 1 1 d . . . . .
H31 H 0.154090 0.303889 0.353547 0.091 Uiso 1 1 calc R U . . .
C52 C 0.9988(4) 0.5965(4) 0.5927(4) 0.0562(16) Uani 1 1 d . . . . .
C79 C 0.6591(5) 0.7558(4) 0.1751(5) 0.0641(18) Uani 1 1 d . . . . .
C69 C 0.7990(5) 0.8756(4) 0.4793(5) 0.074(2) Uani 1 1 d . . . . .
C46 C 0.7959(5) 0.2799(4) 0.5663(5) 0.067(2) Uani 1 1 d . . . . .
C58 C 1.2172(5) 0.8506(4) 0.6439(5) 0.072(2) Uani 1 1 d . . . . .
C18 C 0.2834(5) 0.3890(4) 0.0238(4) 0.0613(18) Uani 1 1 d . . . . .
C19 C 0.2858(5) 0.3342(4) 0.0813(5) 0.0629(18) Uani 1 1 d . . . . .
H19 H 0.339744 0.354063 0.128563 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1312(5) 0.2264(4) 0.0043(5) 0.0661(19) Uani 1 1 d . . . . .
C22 C 0.1272(5) 0.2770(4) -0.0521(5) 0.075(2) Uani 1 1 d . . . . .
H22 H 0.071860 0.257213 -0.098325 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2031(5) 0.3579(5) -0.0436(5) 0.075(2) Uani 1 1 d . . . . .
C47 C 0.7250(5) 0.1961(5) 0.5601(5) 0.081(2) Uani 1 1 d . . . . .
C11 C 0.5941(5) 0.7264(4) 0.0945(5) 0.068(2) Uani 1 1 d . . . . .
C38 C 0.2960(7) 0.3983(6) 0.5813(5) 0.093(3) Uani 1 1 d . . . . .
H38A H 0.350405 0.452970 0.582977 0.139 Uiso 1 1 calc R U . . .
H38B H 0.323973 0.362494 0.611644 0.139 Uiso 1 1 calc R U . . .
H38C H 0.244788 0.407480 0.605206 0.139 Uiso 1 1 calc R U . . .
N2 N 0.7243(7) 0.9372(5) 0.0675(5) 0.130(4) Uani 1 1 d . . . . .
C61 C 1.2913(6) 0.6628(5) 0.7514(6) 0.101(3) Uani 1 1 d . U . . .
H61A H 1.301065 0.698661 0.802580 0.121 Uiso 1 1 calc R U . . .
H61B H 1.343832 0.693889 0.724360 0.121 Uiso 1 1 calc R U . . .
C9 C 0.6070(5) 0.7786(5) 0.0371(5) 0.073(2) Uani 1 1 d . . . . .
C74 C 0.6656(6) 0.9121(6) 0.5193(6) 0.090(3) Uani 1 1 d . . . . .
H74A H 0.713229 0.971292 0.541000 0.108 Uiso 1 1 calc R U . . .
H74B H 0.659664 0.879571 0.564422 0.108 Uiso 1 1 calc R U . . .
C26 C -0.0338(5) 0.1247(5) -0.0598(5) 0.089(3) Uani 1 1 d . . . . .
H26A H -0.023674 0.115418 -0.114296 0.106 Uiso 1 1 calc R U . . .
H26B H -0.060769 0.169864 -0.057051 0.106 Uiso 1 1 calc R U . . .
C8 C 0.6738(6) 0.8661(5) 0.0549(5) 0.088(3) Uani 1 1 d . . . . .
N1 N 0.5121(6) 0.7400(6) -0.1147(5) 0.127(4) Uani 1 1 d . . . . .
C10 C 0.5500(6) 0.7539(6) -0.0483(7) 0.098(3) Uani 1 1 d . . . . .
C27 C -0.1055(6) 0.0441(5) -0.0416(6) 0.103(3) Uani 1 1 d . . . . .
H27A H -0.167020 0.020259 -0.085573 0.154 Uiso 1 1 calc R U . . .
H27B H -0.123197 0.056325 0.008554 0.154 Uiso 1 1 calc R U . . .
H27C H -0.073054 0.003240 -0.035777 0.154 Uiso 1 1 calc R U . . .
C75 C 0.5649(7) 0.9098(7) 0.4777(6) 0.108(3) Uani 1 1 d . . . . .
H75A H 0.571765 0.941747 0.432972 0.162 Uiso 1 1 calc R U . . .
H75B H 0.538080 0.935338 0.515717 0.162 Uiso 1 1 calc R U . . .
H75C H 0.518367 0.850869 0.457062 0.162 Uiso 1 1 calc R U . . .
C81 C 0.6714(6) 0.7675(5) 0.3193(6) 0.066(2) Uani 0.751(5) 1 d . U P A 1
H81 H 0.640189 0.754648 0.362516 0.079 Uiso 0.751(5) 1 calc R U P A 1
C13 C 0.4178(6) 0.6236(6) 0.0341(6) 0.0643(18) Uani 0.745(6) 1 d . U P B 1
H13 H 0.400495 0.669469 0.018619 0.077 Uiso 0.745(6) 1 calc R U P B 1
C80 C 0.6150(7) 0.7364(5) 0.2417(6) 0.0648(19) Uani 0.751(5) 1 d . U P A 1
H80 H 0.545245 0.701412 0.231848 0.078 Uiso 0.751(5) 1 calc R U P A 1
C78 C 0.7596(7) 0.8038(5) 0.1959(6) 0.0676(19) Uani 0.751(5) 1 d . U P A 1
H78 H 0.792611 0.817642 0.153828 0.081 Uiso 0.751(5) 1 calc R U P A 1
C63 C 1.3602(7) 0.9649(5) 0.7349(7) 0.132(5) Uani 1 1 d . . . . .
H63A H 1.416985 0.948216 0.729921 0.158 Uiso 1 1 calc R U . . .
H63B H 1.332554 0.939456 0.779034 0.158 Uiso 1 1 calc R U . . .
C72 C 0.9768(6) 0.9555(6) 0.7188(6) 0.098(3) Uani 1 1 d . . . . .
H72A H 0.914517 0.908029 0.721240 0.117 Uiso 1 1 calc R U . . .
H72B H 0.960605 1.006061 0.710773 0.117 Uiso 1 1 calc R U . . .
C14 C 0.3429(7) 0.5432(5) 0.0158(6) 0.0647(18) Uani 0.745(6) 1 d . U P B 1
H14 H 0.277016 0.534334 -0.014348 0.078 Uiso 0.745(6) 1 calc R U P B 1
C77 C 0.8175(7) 0.8343(6) 0.2742(6) 0.0667(19) Uani 0.751(5) 1 d . U P A 1
H77 H 0.887968 0.867032 0.284399 0.080 Uiso 0.751(5) 1 calc R U P A 1
C16A C 0.4620(6) 0.4916(6) 0.0885(6) 0.0631(19) Uani 0.745(6) 1 d . U P B 1
H16A H 0.476750 0.446081 0.107999 0.076 Uiso 0.745(6) 1 calc R U P B 1
C17A C 0.5358(7) 0.5725(5) 0.1063(6) 0.0636(19) Uani 0.745(6) 1 d . U P B 1
H17A H 0.600292 0.583150 0.140326 0.076 Uiso 0.745(6) 1 calc R U P B 1
C35 C 0.0158(6) 0.2617(8) 0.2276(6) 0.112(4) Uani 1 1 d . . . . .
H35A H 0.045870 0.321957 0.253336 0.135 Uiso 1 1 calc R U . . .
H35B H -0.009900 0.226218 0.267163 0.135 Uiso 1 1 calc R U . . .
C24 C 0.1332(9) 0.3743(8) -0.1786(7) 0.129(4) Uani 1 1 d . U . . .
H24A H 0.112740 0.312475 -0.193924 0.155 Uiso 1 1 calc R U . . .
H24B H 0.157648 0.403783 -0.222057 0.155 Uiso 1 1 calc R U . . .
C73 C 1.0585(7) 0.9741(7) 0.7949(6) 0.126(4) Uani 1 1 d . . . . .
H73A H 1.113072 1.028857 0.797326 0.189 Uiso 1 1 calc R U . . .
H73B H 1.085312 0.929379 0.795354 0.189 Uiso 1 1 calc R U . . .
H73C H 1.030107 0.976019 0.841479 0.189 Uiso 1 1 calc R U . . .
C64 C 1.3966(11) 1.0603(7) 0.7527(9) 0.171(6) Uani 1 1 d . . . . .
H64A H 1.423948 1.084861 0.708806 0.256 Uiso 1 1 calc R U . . .
H64B H 1.449602 1.081798 0.803082 0.256 Uiso 1 1 calc R U . . .
H64C H 1.339917 1.076135 0.757817 0.256 Uiso 1 1 calc R U . . .
C62 C 1.2992(8) 0.5815(6) 0.7671(8) 0.146(4) Uani 1 1 d . U . . .
H62A H 1.290591 0.546888 0.716103 0.219 Uiso 1 1 calc R U . . .
H62B H 1.246452 0.550947 0.793260 0.219 Uiso 1 1 calc R U . . .
H62C H 1.365874 0.592699 0.802183 0.219 Uiso 1 1 calc R U . . .
C36 C -0.0688(8) 0.2474(10) 0.1541(7) 0.165(6) Uani 1 1 d . . . . .
H36A H -0.041726 0.281488 0.114753 0.247 Uiso 1 1 calc R U . . .
H36B H -0.120593 0.264227 0.169718 0.247 Uiso 1 1 calc R U . . .
H36C H -0.099025 0.187259 0.130199 0.247 Uiso 1 1 calc R U . . .
C25 C 0.0479(11) 0.3961(9) -0.1572(9) 0.164(5) Uani 1 1 d . U . . .
H25A H -0.012179 0.372765 -0.202492 0.247 Uiso 1 1 calc R U . . .
H25B H 0.069594 0.457793 -0.145600 0.247 Uiso 1 1 calc R U . . .
H25C H 0.031635 0.371555 -0.109764 0.247 Uiso 1 1 calc R U . . .
C2 C 0.3440(10) 0.5536(10) 0.2765(8) 0.111(3) Uani 0.5 1 d G U P . .
C3 C 0.3735(8) 0.6401(10) 0.3005(7) 0.111(3) Uani 0.5 1 d G U P . .
H3 H 0.432061 0.670146 0.342988 0.133 Uiso 0.5 1 calc R U P . .
C4 C 0.3174(11) 0.6828(7) 0.2623(8) 0.112(3) Uani 0.5 1 d G U P . .
H4 H 0.337569 0.741993 0.278700 0.135 Uiso 0.5 1 calc R U P . .
C5 C 0.2317(10) 0.6389(10) 0.2002(8) 0.114(3) Uani 0.5 1 d G U P . .
H5 H 0.193373 0.668093 0.174070 0.137 Uiso 0.5 1 calc R U P . .
C6 C 0.2022(9) 0.5523(10) 0.1762(7) 0.114(3) Uani 0.5 1 d G U P . .
H6 H 0.143668 0.522345 0.133727 0.137 Uiso 0.5 1 calc R U P . .
C7 C 0.2583(11) 0.5097(7) 0.2144(8) 0.113(3) Uani 0.5 1 d G U P . .
H7 H 0.238159 0.450496 0.198014 0.135 Uiso 0.5 1 calc R U P . .
C1 C 0.4065(16) 0.5144(14) 0.3083(12) 0.112(4) Uani 0.5 1 d . U P . .
H1A H 0.475714 0.556637 0.328591 0.169 Uiso 0.5 1 calc R U P . .
H1B H 0.405038 0.471669 0.266426 0.169 Uiso 0.5 1 calc R U P . .
H1C H 0.383216 0.486912 0.352390 0.169 Uiso 0.5 1 calc R U P . .
C77A C 0.7117(19) 0.8545(17) 0.2809(18) 0.065(2) Uani 0.249(5) 1 d . U P A 2
H77A H 0.716110 0.907836 0.304887 0.077 Uiso 0.249(5) 1 calc R U P A 2
C80A C 0.721(2) 0.7168(17) 0.1949(19) 0.069(3) Uani 0.249(5) 1 d . U P A 2
H80A H 0.724721 0.672702 0.160681 0.083 Uiso 0.249(5) 1 calc R U P A 2
C78A C 0.655(2) 0.8305(16) 0.2110(19) 0.066(2) Uani 0.249(5) 1 d . U P A 2
H78A H 0.615749 0.859022 0.185805 0.079 Uiso 0.249(5) 1 calc R U P A 2
C81A C 0.782(2) 0.7510(17) 0.2777(18) 0.068(3) Uani 0.249(5) 1 d . U P A 2
H81A H 0.832207 0.729261 0.296895 0.081 Uiso 0.249(5) 1 calc R U P A 2
C13A C 0.4681(18) 0.6025(16) -0.0143(18) 0.063(3) Uani 0.255(6) 1 d . U P B 2
H13A H 0.488710 0.632273 -0.056102 0.076 Uiso 0.255(6) 1 calc R U P B 2
C14A C 0.3933(18) 0.5220(16) -0.0301(18) 0.063(3) Uani 0.255(6) 1 d . U P B 2
H14A H 0.360500 0.494691 -0.084008 0.076 Uiso 0.255(6) 1 calc R U P B 2
C87 C 0.4880(19) 0.6055(17) 0.1279(19) 0.064(2) Uani 0.255(6) 1 d . U P B 2
H87 H 0.521303 0.633341 0.181595 0.077 Uiso 0.255(6) 1 calc R U P B 2
C86 C 0.4071(19) 0.5236(16) 0.1145(18) 0.065(2) Uani 0.255(6) 1 d . U P B 2
H86 H 0.383981 0.501941 0.159067 0.078 Uiso 0.255(6) 1 calc R U P B 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
O4 C32 1.396(9) . ?
O4 C37 1.427(9) . ?
O2 C21 1.354(7) . ?
O2 C26 1.442(8) . ?
O7 C71 1.370(9) . ?
O7 C72 1.454(10) . ?
O5 C60 1.383(7) . ?
O5 C61 1.441(8) . ?
O3 C30 1.353(8) . ?
O3 C35 1.448(10) . ?
O8 C69 1.382(9) . ?
O8 C74 1.467(10) . ?
O6 C58 1.391(7) . ?
O6 C63 1.447(10) . ?
C66 C67 1.369(10) . ?
C66 C71 1.423(11) . ?
C66 C65 1.489(9) . ?
C49 C54 1.382(9) . ?
C49 C45 1.468(8) . ?
C49 C50 1.409(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(9) . ?
C42 C41 1.417(9) . ?
C42 C43 1.387(9) . ?
C42 C45 1.460(8) . ?
C54 H54 0.9500 . ?
C54 C53 1.385(8) . ?
C76 C68 1.467(10) . ?
C76 C81 1.388(10) . ?
C76 C77 1.338(12) . ?
C76 C77A 1.51(3) . ?
C76 C81A 1.51(3) . ?
C55 C60 1.388(9) . ?
C55 C56 1.415(9) . ?
C55 C52 1.481(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(8) . ?
C59 C58 1.386(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.375(9) . ?
C30 C29 1.394(10) . ?
C30 C31 1.383(11) . ?
C40 H40 0.9500 . ?
C40 C39 1.396(9) . ?
C39 C44 1.396(9) . ?
C39 C33 1.488(8) . ?
C53 H53 0.9500 . ?
C53 C52 1.406(9) . ?
C34 H34 0.9500 . ?
C34 C29 1.384(9) . ?
C34 C33 1.404(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(9) . ?
C68 C69 1.406(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.493(10) . ?
C28 C20 1.536(9) . ?
C71 C70 1.393(10) . ?
N3 C48 1.136(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C57 1.523(9) . ?
C32 C33 1.387(10) . ?
C32 C31 1.385(9) . ?
O1 C23 1.354(8) . ?
O1 C24 1.456(12) . ?
C57 C56 1.400(8) . ?
C57 C58 1.375(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.522(11) . ?
C43 H43 0.9500 . ?
C56 H56 0.9500 . ?
C15 C18 1.490(8) . ?
C15 C14 1.361(11) . ?
C15 C16A 1.431(11) . ?
C15 C14A 1.56(3) . ?
C15 C86 1.35(3) . ?
C12 C11 1.467(8) . ?
C12 C13 1.362(11) . ?
C12 C17A 1.434(11) . ?
C12 C13A 1.51(3) . ?
C12 C87 1.21(3) . ?
C48 C46 1.450(9) . ?
C20 C19 1.369(8) . ?
C20 C21 1.401(9) . ?
C45 C46 1.378(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(9) . ?
C70 H70 0.9500 . ?
C70 C69 1.408(10) . ?
N4 C47 1.140(9) . ?
C31 H31 0.9500 . ?
C79 C11 1.447(10) . ?
C79 C80 1.432(12) . ?
C79 C78 1.354(11) . ?
C79 C80A 1.31(3) . ?
C79 C78A 1.40(3) . ?
C46 C47 1.416(9) . ?
C18 C19 1.421(9) . ?
C18 C23 1.382(9) . ?
C19 H19 0.9500 . ?
C21 C22 1.357(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(9) . ?
C11 C9 1.380(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N2 C8 1.150(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.481(12) . ?
C9 C8 1.431(10) . ?
C9 C10 1.479(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.488(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.504(10) . ?
N1 C10 1.131(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C81 H81 0.9500 . ?
C81 C80 1.371(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(11) . ?
C80 H80 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.384(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.510(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.506(12) . ?
C14 H14 0.9500 . ?
C77 H77 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.378(11) . ?
C17A H17A 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.514(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.530(17) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.37(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C77A H77A 0.9500 . ?
C77A C78A 1.25(4) . ?
C80A H80A 0.9500 . ?
C80A C81A 1.47(4) . ?
C78A H78A 0.9500 . ?
C81A H81A 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.38(3) . ?
C14A H14A 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.44(3) . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 O4 C37 116.7(5) . . ?
C21 O2 C26 116.7(5) . . ?
C71 O7 C72 117.7(6) . . ?
C60 O5 C61 119.2(5) . . ?
C30 O3 C35 117.6(7) . . ?
C69 O8 C74 119.5(6) . . ?
C58 O6 C63 117.8(6) . . ?
C67 C66 C71 117.0(7) . . ?
C67 C66 C65 123.7(8) . . ?
C71 C66 C65 119.2(7) . . ?
C54 C49 C45 122.6(6) . . ?
C54 C49 C50 117.8(6) . . ?
C50 C49 C45 119.6(6) . . ?
C66 C67 H67 117.2 . . ?
C66 C67 C68 125.6(8) . . ?
C68 C67 H67 117.2 . . ?
C41 C42 C45 119.5(6) . . ?
C43 C42 C41 118.3(6) . . ?
C43 C42 C45 122.2(6) . . ?
C49 C54 H54 119.0 . . ?
C49 C54 C53 122.1(6) . . ?
C53 C54 H54 119.0 . . ?
C68 C76 C77A 130.8(13) . . ?
C68 C76 C81A 124.4(13) . . ?
C81 C76 C68 121.7(8) . . ?
C77 C76 C68 119.0(7) . . ?
C77 C76 C81 119.3(8) . . ?
C77A C76 C81A 102.7(17) . . ?
C60 C55 C56 117.2(5) . . ?
C60 C55 C52 123.5(6) . . ?
C56 C55 C52 119.3(5) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.2(6) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 C42 120.6(6) . . ?
C40 C41 H41 119.7 . . ?
O3 C30 C29 114.3(7) . . ?
O3 C30 C31 124.2(7) . . ?
C31 C30 C29 121.5(6) . . ?
C41 C40 H40 119.3 . . ?
C41 C40 C39 121.4(6) . . ?
C39 C40 H40 119.3 . . ?
C40 C39 C44 117.3(6) . . ?
C40 C39 C33 122.2(6) . . ?
C44 C39 C33 120.4(6) . . ?
C54 C53 H53 119.9 . . ?
C54 C53 C52 120.1(6) . . ?
C52 C53 H53 119.9 . . ?
C29 C34 H34 118.4 . . ?
C29 C34 C33 123.2(7) . . ?
C33 C34 H34 118.4 . . ?
C39 C44 H44 118.9 . . ?
C43 C44 C39 122.3(6) . . ?
C43 C44 H44 118.9 . . ?
C67 C68 C76 123.5(8) . . ?
C67 C68 C69 115.2(7) . . ?
C69 C68 C76 121.3(7) . . ?
O5 C60 C55 117.3(5) . . ?
O5 C60 C59 121.5(6) . . ?
C59 C60 C55 121.1(6) . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C29 C28 C20 115.8(6) . . ?
C20 C28 H28A 108.3 . . ?
C20 C28 H28B 108.3 . . ?
C30 C29 C28 120.3(6) . . ?
C34 C29 C30 117.3(7) . . ?
C34 C29 C28 122.4(7) . . ?
O7 C71 C66 115.1(7) . . ?
O7 C71 C70 123.6(8) . . ?
C70 C71 C66 121.2(7) . . ?
C66 C65 H65A 108.4 . . ?
C66 C65 H65B 108.4 . . ?
C66 C65 C57 115.4(5) . . ?
H65A C65 H65B 107.5 . . ?
C57 C65 H65A 108.4 . . ?
C57 C65 H65B 108.4 . . ?
C33 C32 O4 116.2(6) . . ?
C31 C32 O4 122.0(7) . . ?
C31 C32 C33 121.8(8) . . ?
C34 C33 C39 118.7(6) . . ?
C32 C33 C39 124.4(7) . . ?
C32 C33 C34 116.9(6) . . ?
C23 O1 C24 119.1(6) . . ?
C56 C57 C65 120.4(6) . . ?
C58 C57 C65 122.9(6) . . ?
C58 C57 C56 116.7(6) . . ?
O4 C37 H37 126.3 . . ?
O4 C37 C38 107.5(6) . . ?
C38 C37 H37 126.3 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 120.0 . . ?
C55 C56 H56 118.6 . . ?
C57 C56 C55 122.7(6) . . ?
C57 C56 H56 118.6 . . ?
C18 C15 C14A 119.7(11) . . ?
C14 C15 C18 121.7(6) . . ?
C14 C15 C16A 118.8(7) . . ?
C16A C15 C18 119.4(6) . . ?
C86 C15 C18 124.8(13) . . ?
C86 C15 C14A 115.4(16) . . ?
C11 C12 C13A 118.9(11) . . ?
C13 C12 C11 123.0(7) . . ?
C13 C12 C17A 117.0(7) . . ?
C17A C12 C11 119.2(6) . . ?
C87 C12 C11 117.4(14) . . ?
C87 C12 C13A 123.5(17) . . ?
N3 C48 C46 176.1(7) . . ?
C19 C20 C28 120.7(6) . . ?
C19 C20 C21 118.7(6) . . ?
C21 C20 C28 120.5(5) . . ?
C42 C45 C49 118.6(5) . . ?
C46 C45 C49 118.7(5) . . ?
C46 C45 C42 122.6(5) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.3(6) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C52 121.7(6) . . ?
C52 C51 H51 119.1 . . ?
C71 C70 H70 121.1 . . ?
C71 C70 C69 117.9(8) . . ?
C69 C70 H70 121.1 . . ?
C30 C31 C32 119.3(7) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C53 C52 C55 121.4(6) . . ?
C51 C52 C55 120.7(6) . . ?
C51 C52 C53 118.0(6) . . ?
C80 C79 C11 118.7(7) . . ?
C78 C79 C11 126.8(8) . . ?
C78 C79 C80 114.5(8) . . ?
C80A C79 C11 114.8(15) . . ?
C80A C79 C78A 132.2(19) . . ?
C78A C79 C11 112.0(13) . . ?
O8 C69 C68 118.3(7) . . ?
O8 C69 C70 118.7(8) . . ?
C68 C69 C70 123.1(7) . . ?
C45 C46 C48 122.8(6) . . ?
C45 C46 C47 123.7(6) . . ?
C47 C46 C48 113.5(6) . . ?
C59 C58 O6 122.1(6) . . ?
C57 C58 O6 115.1(6) . . ?
C57 C58 C59 122.8(6) . . ?
C19 C18 C15 119.0(6) . . ?
C23 C18 C15 124.2(6) . . ?
C23 C18 C19 116.7(6) . . ?
C20 C19 C18 122.8(6) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
O2 C21 C20 115.8(6) . . ?
O2 C21 C22 124.4(6) . . ?
C22 C21 C20 119.7(6) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(7) . . ?
C23 C22 H22 119.3 . . ?
O1 C23 C18 115.8(6) . . ?
O1 C23 C22 123.5(6) . . ?
C18 C23 C22 120.5(7) . . ?
N4 C47 C46 173.9(9) . . ?
C79 C11 C12 120.0(6) . . ?
C9 C11 C12 119.8(7) . . ?
C9 C11 C79 120.2(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C61 H61A 110.2 . . ?
O5 C61 H61B 110.2 . . ?
O5 C61 C62 107.5(6) . . ?
H61A C61 H61B 108.5 . . ?
C62 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
C11 C9 C8 123.2(7) . . ?
C11 C9 C10 125.2(6) . . ?
C8 C9 C10 111.5(7) . . ?
O8 C74 H74A 110.3 . . ?
O8 C74 H74B 110.3 . . ?
O8 C74 C75 106.9(8) . . ?
H74A C74 H74B 108.6 . . ?
C75 C74 H74A 110.3 . . ?
C75 C74 H74B 110.3 . . ?
O2 C26 H26A 110.5 . . ?
O2 C26 H26B 110.5 . . ?
O2 C26 C27 106.0(6) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
N2 C8 C9 177.2(10) . . ?
N1 C10 C9 174.9(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 C81 H81 119.8 . . ?
C80 C81 C76 120.5(9) . . ?
C80 C81 H81 119.8 . . ?
C12 C13 H13 118.4 . . ?
C12 C13 C14 123.2(9) . . ?
C14 C13 H13 118.4 . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.3(8) . . ?
C81 C80 H80 119.3 . . ?
C79 C78 H78 117.7 . . ?
C79 C78 C77 124.6(10) . . ?
C77 C78 H78 117.7 . . ?
O6 C63 H63A 110.1 . . ?
O6 C63 H63B 110.1 . . ?
O6 C63 C64 107.9(8) . . ?
H63A C63 H63B 108.4 . . ?
C64 C63 H63A 110.1 . . ?
C64 C63 H63B 110.1 . . ?
O7 C72 H72A 110.6 . . ?
O7 C72 H72B 110.6 . . ?
O7 C72 C73 105.9(8) . . ?
H72A C72 H72B 108.7 . . ?
C73 C72 H72A 110.6 . . ?
C73 C72 H72B 110.6 . . ?
C15 C14 C13 120.3(8) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C76 C77 C78 119.8(8) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C15 C16A H16A 120.0 . . ?
C17A C16A C15 120.0(8) . . ?
C17A C16A H16A 120.0 . . ?
C12 C17A H17A 120.0 . . ?
C16A C17A C12 120.1(8) . . ?
C16A C17A H17A 120.0 . . ?
O3 C35 H35A 110.5 . . ?
O3 C35 H35B 110.5 . . ?
O3 C35 C36 106.2(8) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
O1 C24 H24A 112.0 . . ?
O1 C24 H24B 112.0 . . ?
O1 C24 C25 99.0(11) . . ?
H24A C24 H24B 109.6 . . ?
C25 C24 H24A 112.0 . . ?
C25 C24 H24B 112.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C2 C7 120.0 . . ?
C1 C2 C3 119.2(15) . . ?
C1 C2 C7 120.4(15) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C76 C77A H77A 112.9 . . ?
C78A C77A C76 134(3) . . ?
C78A C77A H77A 112.9 . . ?
C79 C80A H80A 124.9 . . ?
C79 C80A C81A 110(3) . . ?
C81A C80A H80A 124.9 . . ?
C79 C78A H78A 124.5 . . ?
C77A C78A C79 111(2) . . ?
C77A C78A H78A 124.5 . . ?
C76 C81A H81A 116.8 . . ?
C80A C81A C76 126(2) . . ?
C80A C81A H81A 116.8 . . ?
C12 C13A H13A 122.0 . . ?
C14A C13A C12 116(2) . . ?
C14A C13A H13A 122.0 . . ?
C15 C14A H14A 120.2 . . ?
C13A C14A C15 120(2) . . ?
C13A C14A H14A 120.2 . . ?
C12 C87 H87 118.7 . . ?
C12 C87 C86 123(3) . . ?
C86 C87 H87 118.7 . . ?
C15 C86 C87 122(3) . . ?
C15 C86 H86 118.9 . . ?
C87 C86 H86 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C32 C33 C39 1.3(10) . . . . ?
O4 C32 C33 C34 178.5(6) . . . . ?
O4 C32 C31 C30 -178.9(6) . . . . ?
O2 C21 C22 C23 179.2(8) . . . . ?
O7 C71 C70 C69 -178.1(6) . . . . ?
O3 C30 C29 C34 179.2(6) . . . . ?
O3 C30 C29 C28 -2.3(9) . . . . ?
O3 C30 C31 C32 -179.4(7) . . . . ?
C66 C67 C68 C76 -179.0(6) . . . . ?
C66 C67 C68 C69 2.3(10) . . . . ?
C66 C71 C70 C69 0.1(10) . . . . ?
C66 C65 C57 C56 36.5(11) . . . . ?
C66 C65 C57 C58 -145.6(8) . . . . ?
C49 C54 C53 C52 1.2(11) . . . . ?
C49 C45 C46 C48 -9.0(12) . . . . ?
C49 C45 C46 C47 170.6(8) . . . . ?
C49 C50 C51 C52 -0.8(10) . . . . ?
C67 C66 C71 O7 177.2(6) . . . . ?
C67 C66 C71 C70 -1.2(9) . . . . ?
C67 C66 C65 C57 -107.5(8) . . . . ?
C67 C68 C69 O8 176.1(6) . . . . ?
C67 C68 C69 C70 -3.4(9) . . . . ?
C42 C41 C40 C39 0.3(11) . . . . ?
C42 C45 C46 C48 173.1(7) . . . . ?
C42 C45 C46 C47 -7.4(13) . . . . ?
C54 C49 C45 C42 132.6(7) . . . . ?
C54 C49 C45 C46 -45.4(10) . . . . ?
C54 C49 C50 C51 2.4(10) . . . . ?
C54 C53 C52 C55 179.4(6) . . . . ?
C54 C53 C52 C51 0.5(10) . . . . ?
C76 C68 C69 O8 -2.7(9) . . . . ?
C76 C68 C69 C70 177.8(6) . . . . ?
C76 C81 C80 C79 -1.2(13) . . . . ?
C76 C77A C78A C79 -6(4) . . . . ?
C41 C42 C43 C44 1.6(10) . . . . ?
C41 C42 C45 C49 -35.5(10) . . . . ?
C41 C42 C45 C46 142.5(8) . . . . ?
C41 C40 C39 C44 -1.2(11) . . . . ?
C41 C40 C39 C33 -177.5(6) . . . . ?
C30 O3 C35 C36 171.5(9) . . . . ?
C40 C39 C44 C43 2.4(11) . . . . ?
C40 C39 C33 C34 138.6(7) . . . . ?
C40 C39 C33 C32 -44.2(10) . . . . ?
C39 C44 C43 C42 -2.7(11) . . . . ?
C44 C39 C33 C34 -37.6(9) . . . . ?
C44 C39 C33 C32 139.6(7) . . . . ?
C68 C76 C81 C80 -178.1(8) . . . . ?
C68 C76 C77 C78 179.2(7) . . . . ?
C68 C76 C77A C78A -179(3) . . . . ?
C68 C76 C81A C80A 179.6(19) . . . . ?
C60 O5 C61 C62 -168.7(9) . . . . ?
C60 C55 C56 C57 -3.7(11) . . . . ?
C60 C55 C52 C53 36.2(11) . . . . ?
C60 C55 C52 C51 -145.0(7) . . . . ?
C60 C59 C58 O6 -179.9(8) . . . . ?
C60 C59 C58 C57 1.8(13) . . . . ?
C28 C20 C19 C18 177.4(7) . . . . ?
C28 C20 C21 O2 2.3(11) . . . . ?
C28 C20 C21 C22 -176.9(8) . . . . ?
C29 C30 C31 C32 0.0(11) . . . . ?
C29 C34 C33 C39 178.2(6) . . . . ?
C29 C34 C33 C32 0.8(9) . . . . ?
C29 C28 C20 C19 45.0(10) . . . . ?
C29 C28 C20 C21 -134.1(7) . . . . ?
C71 O7 C72 C73 176.6(7) . . . . ?
C71 C66 C67 C68 -0.1(10) . . . . ?
C71 C66 C65 C57 74.8(8) . . . . ?
C71 C70 C69 O8 -177.1(6) . . . . ?
C71 C70 C69 C68 2.4(10) . . . . ?
C65 C66 C67 C68 -177.8(6) . . . . ?
C65 C66 C71 O7 -4.9(9) . . . . ?
C65 C66 C71 C70 176.7(6) . . . . ?
C65 C57 C56 C55 178.9(7) . . . . ?
C65 C57 C58 O6 3.8(12) . . . . ?
C65 C57 C58 C59 -177.8(8) . . . . ?
C32 O4 C37 C38 -175.5(6) . . . . ?
C33 C39 C44 C43 178.7(7) . . . . ?
C33 C34 C29 C30 -0.1(10) . . . . ?
C33 C34 C29 C28 -178.7(6) . . . . ?
C33 C32 C31 C30 0.7(11) . . . . ?
C37 O4 C32 C33 -176.4(6) . . . . ?
C37 O4 C32 C31 3.2(10) . . . . ?
C43 C42 C41 C40 -0.4(10) . . . . ?
C43 C42 C45 C49 146.4(7) . . . . ?
C43 C42 C45 C46 -35.6(11) . . . . ?
C56 C55 C60 O5 -174.9(7) . . . . ?
C56 C55 C60 C59 5.7(12) . . . . ?
C56 C55 C52 C53 -143.9(7) . . . . ?
C56 C55 C52 C51 34.9(10) . . . . ?
C56 C57 C58 O6 -178.3(7) . . . . ?
C56 C57 C58 C59 0.1(12) . . . . ?
C15 C18 C19 C20 177.8(7) . . . . ?
C15 C18 C23 O1 9.8(13) . . . . ?
C15 C18 C23 C22 -175.2(8) . . . . ?
C15 C16A C17A C12 -3.4(15) . . . . ?
C12 C11 C9 C8 172.5(8) . . . . ?
C12 C11 C9 C10 -3.2(13) . . . . ?
C12 C13 C14 C15 3.6(16) . . . . ?
C12 C13A C14A C15 0(3) . . . . ?
C12 C87 C86 C15 7(4) . . . . ?
C20 C28 C29 C30 72.9(8) . . . . ?
C20 C28 C29 C34 -108.6(7) . . . . ?
C20 C21 C22 C23 -1.7(13) . . . . ?
C45 C49 C54 C53 176.6(7) . . . . ?
C45 C49 C50 C51 -176.8(6) . . . . ?
C45 C42 C41 C40 -178.6(6) . . . . ?
C45 C42 C43 C44 179.7(6) . . . . ?
C50 C49 C54 C53 -2.6(10) . . . . ?
C50 C49 C45 C42 -48.2(9) . . . . ?
C50 C49 C45 C46 133.7(7) . . . . ?
C50 C51 C52 C55 -179.5(6) . . . . ?
C50 C51 C52 C53 -0.7(10) . . . . ?
C31 C30 C29 C34 -0.3(10) . . . . ?
C31 C30 C29 C28 178.3(6) . . . . ?
C31 C32 C33 C39 -178.3(6) . . . . ?
C31 C32 C33 C34 -1.1(10) . . . . ?
C52 C55 C60 O5 5.1(12) . . . . ?
C52 C55 C60 C59 -174.3(7) . . . . ?
C52 C55 C56 C57 176.3(7) . . . . ?
C79 C11 C9 C8 -8.5(13) . . . . ?
C79 C11 C9 C10 175.8(8) . . . . ?
C79 C78 C77 C76 -0.9(14) . . . . ?
C79 C80A C81A C76 4(3) . . . . ?
C69 O8 C74 C75 173.3(7) . . . . ?
C58 O6 C63 C64 -161.2(10) . . . . ?
C58 C59 C60 O5 175.8(8) . . . . ?
C58 C59 C60 C55 -4.9(12) . . . . ?
C58 C57 C56 C55 0.9(11) . . . . ?
C18 C15 C14 C13 178.5(9) . . . . ?
C18 C15 C16A C17A -178.6(8) . . . . ?
C18 C15 C14A C13A -179.1(19) . . . . ?
C18 C15 C86 C87 176.1(19) . . . . ?
C19 C20 C21 O2 -176.8(7) . . . . ?
C19 C20 C21 C22 4.0(12) . . . . ?
C19 C18 C23 O1 -173.2(8) . . . . ?
C19 C18 C23 C22 1.8(12) . . . . ?
C21 O2 C26 C27 -169.4(7) . . . . ?
C21 C20 C19 C18 -3.6(12) . . . . ?
C21 C22 C23 O1 173.3(9) . . . . ?
C21 C22 C23 C18 -1.3(14) . . . . ?
C23 O1 C24 C25 84.3(11) . . . . ?
C23 C18 C19 C20 0.7(12) . . . . ?
C11 C12 C13 C14 -178.4(9) . . . . ?
C11 C12 C17A C16A 178.6(9) . . . . ?
C11 C12 C13A C14A -179.0(18) . . . . ?
C11 C12 C87 C86 176(2) . . . . ?
C11 C79 C80 C81 -175.5(8) . . . . ?
C11 C79 C78 C77 176.3(8) . . . . ?
C11 C79 C80A C81A -179.6(15) . . . . ?
C11 C79 C78A C77A 179.5(19) . . . . ?
C61 O5 C60 C55 173.3(8) . . . . ?
C61 O5 C60 C59 -7.3(12) . . . . ?
C74 O8 C69 C68 -171.3(6) . . . . ?
C74 O8 C69 C70 8.2(9) . . . . ?
C26 O2 C21 C20 168.8(7) . . . . ?
C26 O2 C21 C22 -12.0(12) . . . . ?
C81 C76 C68 C67 144.0(7) . . . . ?
C81 C76 C68 C69 -37.4(10) . . . . ?
C81 C76 C77 C78 1.9(13) . . . . ?
C13 C12 C11 C79 131.7(9) . . . . ?
C13 C12 C11 C9 -49.3(13) . . . . ?
C13 C12 C17A C16A 8.7(14) . . . . ?
C80 C79 C11 C12 -42.4(11) . . . . ?
C80 C79 C11 C9 138.6(8) . . . . ?
C80 C79 C78 C77 -1.0(13) . . . . ?
C78 C79 C11 C12 140.4(8) . . . . ?
C78 C79 C11 C9 -38.6(12) . . . . ?
C78 C79 C80 C81 2.1(12) . . . . ?
C63 O6 C58 C59 -16.4(13) . . . . ?
C63 O6 C58 C57 162.0(9) . . . . ?
C72 O7 C71 C66 -178.8(6) . . . . ?
C72 O7 C71 C70 -0.5(10) . . . . ?
C14 C15 C18 C19 -145.8(8) . . . . ?
C14 C15 C18 C23 31.1(13) . . . . ?
C14 C15 C16A C17A -2.1(14) . . . . ?
C77 C76 C68 C67 -33.2(10) . . . . ?
C77 C76 C68 C69 145.4(8) . . . . ?
C77 C76 C81 C80 -0.8(12) . . . . ?
C16A C15 C18 C19 30.6(11) . . . . ?
C16A C15 C18 C23 -152.5(8) . . . . ?
C16A C15 C14 C13 2.1(14) . . . . ?
C17A C12 C11 C79 -37.5(12) . . . . ?
C17A C12 C11 C9 141.5(9) . . . . ?
C17A C12 C13 C14 -8.9(15) . . . . ?
C35 O3 C30 C29 -176.2(7) . . . . ?
C35 O3 C30 C31 3.3(11) . . . . ?
C24 O1 C23 C18 172.0(9) . . . . ?
C24 O1 C23 C22 -2.8(15) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 172.4(12) . . . . ?
C1 C2 C7 C6 -172.3(13) . . . . ?
C77A C76 C68 C67 -127.6(15) . . . . ?
C77A C76 C68 C69 51.0(17) . . . . ?
C77A C76 C81A C80A -15(3) . . . . ?
C80A C79 C11 C12 66.9(16) . . . . ?
C80A C79 C11 C9 -112.1(15) . . . . ?
C80A C79 C78A C77A -13(4) . . . . ?
C78A C79 C11 C12 -123.5(14) . . . . ?
C78A C79 C11 C9 57.5(15) . . . . ?
C78A C79 C80A C81A 13(3) . . . . ?
C81A C76 C68 C67 33.3(15) . . . . ?
C81A C76 C68 C69 -148.1(13) . . . . ?
C81A C76 C77A C78A 17(4) . . . . ?
C13A C12 C11 C79 -163.4(13) . . . . ?
C13A C12 C11 C9 15.6(16) . . . . ?
C13A C12 C87 C86 0(4) . . . . ?
C14A C15 C18 C19 152.4(13) . . . . ?
C14A C15 C18 C23 -30.7(16) . . . . ?
C14A C15 C86 C87 -9(3) . . . . ?
C87 C12 C11 C79 20.4(19) . . . . ?
C87 C12 C11 C9 -160.6(17) . . . . ?
C87 C12 C13A C14A -3(3) . . . . ?
C86 C15 C18 C19 -33.3(18) . . . . ?
C86 C15 C18 C23 143.6(16) . . . . ?
C86 C15 C14A C13A 6(3) . . . . ?

_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 -0.913 -0.413 0.000 781.6 202.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_zzy641_sq
_database_code_depnum_ccdc_archive 'CCDC 2106858'
loop_
_audit_author_name
_audit_author_address
'Shuo Li'
;shanghai University
China
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C74 H68 N4 O8, C8 H10'
_chemical_formula_sum            'C83 H79 Cl3 N4 O8'
_chemical_formula_weight         1366.85
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6237(13)
_cell_length_b                   17.0225(18)
_cell_length_c                   17.1904(15)
_cell_angle_alpha                94.509(3)
_cell_angle_beta                 111.446(3)
_cell_angle_gamma                100.673(4)
_cell_volume                     3863.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5284
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.742
_cell_measurement_theta_min      2.358
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0740 before and 0.0593 after correction. The Ratio of minimum to maximum transmission is 0.9467. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44193
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'D8 VENTURE '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7897
_reflns_number_total             15674
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    ?
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         15674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.025
_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)+(0.0937P)²+1.4338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.2254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl3(0.5) H73A(0.5) H73(0.5) Cl1(0.5)
3.a Ternary CH refined with riding coordinates:
 C73(H73A), C73(H73)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C69(H69A,H69B), C56(H56A,H56B), C28(H28A,H28B), C18(H18A,
 H18B), C71(H71A,H71B), C52(H52A,H52B), C029(H02A,H02B), C21(H21A,H21B),
 C54(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C34(H34), C45(H45), C41(H41), C62(H62), C42(H42), C16(H16),
 C32(H32), C51(H51), C35(H35), C24(H24), C67(H67), C10(H10), C64(H64), C59(H59),
  C7(H7), C65(H65), C68(H68), C31(H31), C27(H27), C13(H13), C9(H9), C48(H48),
 C6(H6), C02G(H02G), C02L(H02L), C02N(H02N), C02P(H02P)
3.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C70(H70A,H70B,H70C), C02E(H02C,H02D,
 H02E), C72(H72A,H72B,H72C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C20(H20A,
 H20B,H20C), C02O(H02F,H02H,H02I), C02R(H02J,H02K,H02M)
;
_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
Cl4 Cl 0.26811(13) 0.25378(8) 1.03541(9) 0.0878(5) Uani 1 1 d . . . . .
Cl2 Cl 0.14660(16) 0.26895(12) 0.86697(12) 0.1436(9) Uani 1 1 d . . . . .
O4 O 0.67513(17) 0.53433(14) 0.65635(16) 0.0365(6) Uani 1 1 d . . . . .
O5 O 0.29638(18) 0.53600(14) 0.12213(16) 0.0399(6) Uani 1 1 d . . . . .
O2 O 0.94051(18) 0.99787(15) 0.85626(15) 0.0403(6) Uani 1 1 d . . . . .
O8 O -0.18852(18) 0.29736(15) 0.35598(15) 0.0411(7) Uani 1 1 d . . . . .
O3 O 0.90715(17) 0.79784(14) 0.75956(16) 0.0395(6) Uani 1 1 d . . . . .
O1 O 0.78610(19) 1.10634(15) 0.60067(16) 0.0433(7) Uani 1 1 d . . . . .
O6 O -0.01702(19) 0.34393(15) 0.06780(17) 0.0442(7) Uani 1 1 d . . . . .
O7 O -0.27996(19) 0.34121(16) 0.06533(16) 0.0481(7) Uani 1 1 d . . . . .
N2 N 0.0235(2) 0.3631(2) 0.7017(2) 0.0441(8) Uani 1 1 d . . . . .
C30 C 0.5270(2) 0.59584(19) 0.6978(2) 0.0289(8) Uani 1 1 d . . . . .
N3 N 0.4873(2) 1.1129(2) 0.2643(2) 0.0509(9) Uani 1 1 d . . . . .
C25 C 0.6288(2) 0.6452(2) 0.7125(2) 0.0290(8) Uani 1 1 d . . . . .
C23 C 0.7482(2) 0.77708(19) 0.7661(2) 0.0281(8) Uani 1 1 d . . . . .
C44 C 0.0626(2) 0.4842(2) 0.4388(2) 0.0276(8) Uani 1 1 d . . . . .
H44 H 0.051839 0.526491 0.405947 0.033 Uiso 1 1 calc R . . . .
C47 C -0.1687(3) 0.3332(2) 0.2934(2) 0.0307(8) Uani 1 1 d . . . . .
Cl3 Cl 0.2855(4) 0.1906(3) 0.8817(3) 0.1192(15) Uani 0.5 1 d . . P A 2
C34 C 0.3734(2) 0.4969(2) 0.6121(2) 0.0302(8) Uani 1 1 d . . . . .
H34 H 0.334774 0.459915 0.561088 0.036 Uiso 1 1 calc R . . . .
C45 C 0.1377(2) 0.5018(2) 0.5195(2) 0.0284(8) Uani 1 1 d . . . . .
H45 H 0.178195 0.555287 0.540863 0.034 Uiso 1 1 calc R . . . .
C41 C 0.0966(2) 0.3628(2) 0.5354(2) 0.0308(8) Uani 1 1 d . . . . .
H41 H 0.108819 0.320510 0.568077 0.037 Uiso 1 1 calc R . . . .
C63 C 0.2280(3) 0.6617(2) 0.1836(2) 0.0320(8) Uani 1 1 d . . . . .
C26 C 0.7010(2) 0.6139(2) 0.6919(2) 0.0296(8) Uani 1 1 d . . . . .
C62 C 0.0656(3) 0.5581(2) 0.1440(2) 0.0326(8) Uani 1 1 d . . . . .
H62 H 0.038688 0.600058 0.160817 0.039 Uiso 1 1 calc R . . . .
C33 C 0.3318(2) 0.5080(2) 0.6728(2) 0.0292(8) Uani 1 1 d . . . . .
C57 C 0.0034(3) 0.4811(2) 0.1146(2) 0.0319(8) Uani 1 1 d . . . . .
C42 C 0.0217(2) 0.3453(2) 0.4546(2) 0.0310(8) Uani 1 1 d . . . . .
H42 H -0.017094 0.291362 0.432781 0.037 Uiso 1 1 calc R . . . .
C61 C 0.1655(3) 0.5779(2) 0.1505(2) 0.0307(8) Uani 1 1 d . . . . .
C16 C 0.7132(2) 0.9179(2) 0.6702(2) 0.0301(8) Uani 1 1 d . . . . .
H16 H 0.659577 0.870749 0.650006 0.036 Uiso 1 1 calc R . . . .
C43 C 0.0025(2) 0.40659(19) 0.4045(2) 0.0253(7) Uani 1 1 d . . . . .
C50 C -0.1264(2) 0.4152(2) 0.1705(2) 0.0309(8) Uani 1 1 d . . . . .
C32 C 0.3891(2) 0.5654(2) 0.7450(2) 0.0302(8) Uani 1 1 d . . . . .
H32 H 0.362388 0.575134 0.786640 0.036 Uiso 1 1 calc R . . . .
C51 C -0.0587(2) 0.4291(2) 0.2541(2) 0.0285(8) Uani 1 1 d . . . . .
H51 H 0.003155 0.467941 0.269491 0.034 Uiso 1 1 calc R . . . .
C40 C 0.1538(2) 0.4408(2) 0.5693(2) 0.0297(8) Uani 1 1 d . . . . .
C39 C 0.1026(3) 0.3937(2) 0.7080(2) 0.0336(8) Uani 1 1 d . . . . .
C46 C -0.0763(2) 0.3891(2) 0.3172(2) 0.0294(8) Uani 1 1 d . . . . .
C37 C 0.2045(2) 0.4335(2) 0.7204(2) 0.0317(8) Uani 1 1 d . . . . .
C36 C 0.2300(2) 0.46040(19) 0.6574(2) 0.0282(8) Uani 1 1 d . . . . .
C35 C 0.4689(2) 0.5386(2) 0.6251(2) 0.0307(8) Uani 1 1 d . . . . .
H35 H 0.496127 0.528376 0.583909 0.037 Uiso 1 1 calc R . . . .
C17 C 0.7774(3) 0.86375(19) 0.8084(2) 0.0297(8) Uani 1 1 d . . . . .
H17A H 0.843371 0.872770 0.856531 0.036 Uiso 1 1 calc R . . . .
H17B H 0.726951 0.872908 0.831815 0.036 Uiso 1 1 calc R . . . .
C24 C 0.6557(2) 0.7264(2) 0.7495(2) 0.0287(8) Uani 1 1 d . . . . .
H24 H 0.607586 0.747961 0.764067 0.034 Uiso 1 1 calc R . . . .
C22 C 0.8170(2) 0.7449(2) 0.7426(2) 0.0315(8) Uani 1 1 d . . . . .
C12 C 0.7922(3) 1.0455(2) 0.6490(2) 0.0321(8) Uani 1 1 d . . . . .
C58 C 0.0455(3) 0.4201(2) 0.0924(2) 0.0339(9) Uani 1 1 d . . . . .
C67 C 0.3314(3) 0.6771(2) 0.2345(2) 0.0328(8) Uani 1 1 d . . . . .
H67 H 0.363020 0.633156 0.247518 0.039 Uiso 1 1 calc R . . . .
C10 C 0.5842(3) 0.9679(2) 0.3794(2) 0.0374(9) Uani 1 1 d . . . . .
H10 H 0.600485 0.986881 0.334444 0.045 Uiso 1 1 calc R . . . .
C66 C 0.3442(3) 0.8218(2) 0.2453(2) 0.0317(8) Uani 1 1 d . . . . .
C64 C 0.1849(3) 0.7279(2) 0.1665(2) 0.0337(8) Uani 1 1 d . . . . .
H64 H 0.114635 0.718788 0.133469 0.040 Uiso 1 1 calc R . . . .
C15 C 0.7852(2) 0.92564(19) 0.7512(2) 0.0289(8) Uani 1 1 d . . . . .
C59 C 0.1430(3) 0.4366(2) 0.0952(2) 0.0338(8) Uani 1 1 d . . . . .
H59 H 0.169496 0.394337 0.078387 0.041 Uiso 1 1 calc R . . . .
C49 C -0.2157(3) 0.3560(2) 0.1492(2) 0.0338(8) Uani 1 1 d . . . . .
C7 C 0.5386(2) 0.9127(2) 0.5101(2) 0.0326(8) Uani 1 1 d . . . . .
H7 H 0.521939 0.893812 0.554950 0.039 Uiso 1 1 calc R . . . .
C1 C 0.3978(3) 0.9617(2) 0.2225(2) 0.0362(9) Uani 1 1 d . . . . .
C69 C 0.3323(3) 0.4765(2) 0.0858(3) 0.0408(9) Uani 1 1 d . . . . .
H69A H 0.284302 0.454129 0.027001 0.049 Uiso 1 1 calc R . . . .
H69B H 0.339544 0.431564 0.119116 0.049 Uiso 1 1 calc R . . . .
C65 C 0.2411(3) 0.8062(2) 0.1962(2) 0.0360(9) Uani 1 1 d . . . . .
H65 H 0.209311 0.850082 0.183082 0.043 Uiso 1 1 calc R . . . .
N4 N 0.2910(3) 0.9307(2) 0.0610(2) 0.0628(11) Uani 1 1 d . . . . .
C11 C 0.7141(2) 0.9747(2) 0.6161(2) 0.0311(8) Uani 1 1 d . . . . .
C68 C 0.3878(3) 0.7558(2) 0.2659(2) 0.0352(9) Uani 1 1 d . . . . .
H68 H 0.457075 0.765140 0.301992 0.042 Uiso 1 1 calc R . . . .
C56 C -0.1053(3) 0.4625(2) 0.1053(2) 0.0353(9) Uani 1 1 d . . . . .
H56A H -0.147352 0.431205 0.048199 0.042 Uiso 1 1 calc R . . . .
H56B H -0.126492 0.514143 0.108887 0.042 Uiso 1 1 calc R . . . .
C8 C 0.6354(3) 0.9586(2) 0.5285(2) 0.0314(8) Uani 1 1 d . . . . .
C31 C 0.4834(2) 0.6079(2) 0.7566(2) 0.0298(8) Uani 1 1 d . . . . .
H31 H 0.520514 0.646959 0.806211 0.036 Uiso 1 1 calc R . . . .
C27 C 0.7951(3) 0.6639(2) 0.7075(2) 0.0352(9) Uani 1 1 d . . . . .
H27 H 0.844132 0.642629 0.694168 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4500(3) 1.0451(3) 0.2482(2) 0.0404(9) Uani 1 1 d . . . . .
C13 C 0.8687(3) 1.0532(2) 0.7281(2) 0.0358(9) Uani 1 1 d . . . . .
H13 H 0.923423 1.099534 0.748028 0.043 Uiso 1 1 calc R . . . .
C60 C 0.2020(3) 0.5151(2) 0.1227(2) 0.0333(8) Uani 1 1 d . . . . .
C9 C 0.6573(3) 0.9850(2) 0.4604(2) 0.0363(9) Uani 1 1 d . . . . .
H9 H 0.723207 1.015049 0.470341 0.044 Uiso 1 1 calc R . . . .
C28 C 0.7504(3) 0.5008(2) 0.6403(2) 0.0384(9) Uani 1 1 d . . . . .
H28A H 0.806996 0.501536 0.694330 0.046 Uiso 1 1 calc R . . . .
H28B H 0.777331 0.533345 0.604857 0.046 Uiso 1 1 calc R . . . .
C14 C 0.8659(3) 0.9935(2) 0.7786(2) 0.0326(8) Uani 1 1 d . . . . .
C48 C -0.2366(3) 0.3157(2) 0.2094(2) 0.0348(9) Uani 1 1 d . . . . .
H48 H -0.297808 0.275845 0.193486 0.042 Uiso 1 1 calc R . . . .
C6 C 0.4658(3) 0.8938(2) 0.4283(2) 0.0337(8) Uani 1 1 d . . . . .
H6 H 0.401115 0.860645 0.417349 0.040 Uiso 1 1 calc R . . . .
C5 C 0.4877(3) 0.9235(2) 0.3620(2) 0.0334(8) Uani 1 1 d . . . . .
C18 C 1.0343(3) 1.0549(2) 0.8784(2) 0.0433(10) Uani 1 1 d . . . . .
H18A H 1.026397 1.110570 0.890363 0.052 Uiso 1 1 calc R . . . .
H18B H 1.057659 1.052207 0.831142 0.052 Uiso 1 1 calc R . . . .
C2 C 0.3361(3) 0.9429(2) 0.1326(3) 0.0449(10) Uani 1 1 d . . . . .
C4 C 0.4083(3) 0.9043(2) 0.2750(2) 0.0333(8) Uani 1 1 d . . . . .
N1 N 0.3251(3) 0.4395(3) 0.8751(2) 0.0674(12) Uani 1 1 d . . . . .
C29 C 0.7035(3) 0.4155(2) 0.5954(3) 0.0438(10) Uani 1 1 d . . . . .
H29A H 0.652043 0.415664 0.539540 0.066 Uiso 1 1 calc GR . . . .
H29B H 0.672051 0.384869 0.628626 0.066 Uiso 1 1 calc GR . . . .
H29C H 0.755652 0.390195 0.588578 0.066 Uiso 1 1 calc GR . . . .
C71 C 0.8668(3) 1.1775(2) 0.6281(3) 0.0434(10) Uani 1 1 d . . . . .
H71A H 0.889547 1.194018 0.690001 0.052 Uiso 1 1 calc R . . . .
H71B H 0.842073 1.222280 0.599905 0.052 Uiso 1 1 calc R . . . .
C38 C 0.2745(3) 0.4390(2) 0.8060(3) 0.0421(10) Uani 1 1 d . . . . .
C19 C 1.1091(3) 1.0339(3) 0.9554(3) 0.0521(11) Uani 1 1 d . . . . .
H19A H 1.115396 0.978417 0.943084 0.078 Uiso 1 1 calc GR . . . .
H19B H 1.086047 1.038084 1.002051 0.078 Uiso 1 1 calc GR . . . .
H19C H 1.174903 1.071455 0.971457 0.078 Uiso 1 1 calc GR . . . .
C52 C -0.2863(3) 0.2470(3) 0.3363(3) 0.0477(11) Uani 1 1 d . . . . .
H52A H -0.298822 0.198704 0.294557 0.057 Uiso 1 1 calc R . . . .
H52B H -0.339252 0.277150 0.312327 0.057 Uiso 1 1 calc R . . . .
C029 C 0.0214(3) 0.2782(2) 0.0458(3) 0.0455(10) Uani 1 1 d . . . . .
H02A H 0.084882 0.276016 0.092565 0.055 Uiso 1 1 calc R . . . .
H02B H 0.035672 0.285004 -0.005597 0.055 Uiso 1 1 calc R . . . .
C21 C 0.9786(3) 0.7709(2) 0.7315(3) 0.0527(12) Uani 1 1 d . . . . .
H21A H 0.946292 0.747322 0.670646 0.063 Uiso 1 1 calc R . . . .
H21B H 1.005999 0.729211 0.764040 0.063 Uiso 1 1 calc R . . . .
C70 C 0.4330(3) 0.5174(3) 0.0865(3) 0.0519(11) Uani 1 1 d . . . . .
H70A H 0.461780 0.477358 0.064942 0.078 Uiso 1 1 calc GR . . . .
H70B H 0.478591 0.542005 0.144547 0.078 Uiso 1 1 calc GR . . . .
H70C H 0.424190 0.559547 0.050460 0.078 Uiso 1 1 calc GR . . . .
C02C C 0.3431(4) 0.2705(3) 0.5518(3) 0.0586(12) Uani 1 1 d . . . . .
C54 C -0.3549(3) 0.2672(3) 0.0337(3) 0.0627(13) Uani 1 1 d . . . . .
H54A H -0.410204 0.269374 0.053424 0.075 Uiso 1 1 calc R . . . .
H54B H -0.325084 0.221434 0.054276 0.075 Uiso 1 1 calc R . . . .
C02E C -0.0579(3) 0.2013(2) 0.0298(3) 0.0590(13) Uani 1 1 d . . . . .
H02C H -0.121281 0.205209 -0.014614 0.088 Uiso 1 1 calc GR . . . .
H02D H -0.068602 0.193576 0.081945 0.088 Uiso 1 1 calc GR . . . .
H02E H -0.035144 0.155086 0.011529 0.088 Uiso 1 1 calc GR . . . .
C72 C 0.9536(4) 1.1625(3) 0.6080(3) 0.0637(13) Uani 1 1 d . . . . .
H72A H 0.931523 1.147509 0.546617 0.096 Uiso 1 1 calc GR . . . .
H72B H 0.978328 1.118356 0.636191 0.096 Uiso 1 1 calc GR . . . .
H72C H 1.007854 1.211756 0.627887 0.096 Uiso 1 1 calc GR . . . .
C02G C 0.3625(4) 0.2904(3) 0.6369(3) 0.0640(13) Uani 1 1 d . . . . .
H02G H 0.418358 0.333149 0.670904 0.077 Uiso 1 1 calc R . . . .
C53 C -0.2873(4) 0.2223(3) 0.4179(3) 0.0762(17) Uani 1 1 d . . . . .
H53A H -0.352907 0.186705 0.407361 0.114 Uiso 1 1 calc GR . . . .
H53B H -0.275841 0.270589 0.458264 0.114 Uiso 1 1 calc GR . . . .
H53C H -0.233783 0.193359 0.441368 0.114 Uiso 1 1 calc GR . . . .
C55 C -0.3948(4) 0.2560(3) -0.0607(3) 0.0677(14) Uani 1 1 d . . . . .
H55A H -0.442925 0.203498 -0.084048 0.102 Uiso 1 1 calc GR . . . .
H55B H -0.338751 0.257856 -0.079424 0.102 Uiso 1 1 calc GR . . . .
H55C H -0.428791 0.299379 -0.080616 0.102 Uiso 1 1 calc GR . . . .
C20 C 1.0623(3) 0.8453(3) 0.7463(3) 0.0675(14) Uani 1 1 d . . . . .
H20A H 1.033360 0.887269 0.716827 0.101 Uiso 1 1 calc GR . . . .
H20B H 1.111285 0.830647 0.724613 0.101 Uiso 1 1 calc GR . . . .
H20C H 1.096337 0.865801 0.807157 0.101 Uiso 1 1 calc GR . . . .
C02L C 0.2605(4) 0.2096(3) 0.5034(4) 0.0668(14) Uani 1 1 d . . . . .
H02L H 0.245855 0.196359 0.444725 0.080 Uiso 1 1 calc R . . . .
C02M C 0.1983(4) 0.1673(3) 0.5372(4) 0.0730(15) Uani 1 1 d . . . . .
C02N C 0.3030(5) 0.2500(4) 0.6723(4) 0.0782(16) Uani 1 1 d . . . . .
H02N H 0.317491 0.264281 0.730805 0.094 Uiso 1 1 calc R . . . .
C02O C 0.4132(4) 0.3108(3) 0.5133(4) 0.0824(17) Uani 1 1 d . . . . .
H02F H 0.448105 0.365269 0.545277 0.124 Uiso 1 1 calc GR . . . .
H02H H 0.374172 0.314729 0.454336 0.124 Uiso 1 1 calc GR . . . .
H02I H 0.462983 0.278774 0.515365 0.124 Uiso 1 1 calc GR . . . .
C02P C 0.2207(5) 0.1875(4) 0.6229(5) 0.0833(18) Uani 1 1 d . . . . .
H02P H 0.179661 0.158587 0.648051 0.100 Uiso 1 1 calc R . . . .
C73 C 0.2668(5) 0.2737(4) 0.9375(4) 0.0899(18) Uani 1 1 d . . . . .
H73A H 0.314868 0.325567 0.941878 0.108 Uiso 0.5 1 calc R . P A 2
H73 H 0.294896 0.333594 0.950597 0.108 Uiso 0.5 1 calc R . P A 1
C02R C 0.1077(5) 0.0989(4) 0.4823(5) 0.113(2) Uani 1 1 d . . . . .
H02J H 0.048060 0.121250 0.458027 0.170 Uiso 1 1 calc GR . . . .
H02K H 0.094764 0.058789 0.517145 0.170 Uiso 1 1 calc GR . . . .
H02M H 0.122161 0.072962 0.436546 0.170 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3610(6) 0.2417(8) 0.9191(5) 0.278(6) Uani 0.5 1 d . . 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 C73 1.738(6) . ?
Cl2 C73 1.714(6) . ?
O4 C26 1.364(4) . ?
O4 C28 1.430(4) . ?
O5 C69 1.425(4) . ?
O5 C60 1.364(4) . ?
O2 C14 1.367(4) . ?
O2 C18 1.428(4) . ?
O8 C47 1.370(4) . ?
O8 C52 1.429(4) . ?
O3 C22 1.369(4) . ?
O3 C21 1.431(5) . ?
O1 C12 1.373(4) . ?
O1 C71 1.434(4) . ?
O6 C58 1.374(4) . ?
O6 C029 1.426(5) . ?
O7 C49 1.375(4) . ?
O7 C54 1.424(5) . ?
N2 C39 1.139(4) . ?
C30 C25 1.488(5) . ?
C30 C35 1.400(4) . ?
C30 C31 1.399(5) . ?
N3 C3 1.147(5) . ?
C25 C26 1.407(5) . ?
C25 C24 1.394(5) . ?
C23 C17 1.503(4) . ?
C23 C24 1.379(4) . ?
C23 C22 1.393(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(4) . ?
C44 C43 1.392(4) . ?
C47 C46 1.399(5) . ?
C47 C48 1.391(5) . ?
Cl3 C73 1.767(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.405(5) . ?
C34 C35 1.372(5) . ?
C45 H45 0.9500 . ?
C45 C40 1.397(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(5) . ?
C41 C40 1.384(5) . ?
C63 C61 1.485(5) . ?
C63 C67 1.404(5) . ?
C63 C64 1.390(5) . ?
C26 C27 1.397(5) . ?
C62 H62 0.9500 . ?
C62 C57 1.385(5) . ?
C62 C61 1.397(5) . ?
C33 C32 1.394(5) . ?
C33 C36 1.474(5) . ?
C57 C58 1.397(5) . ?
C57 C56 1.506(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.408(5) . ?
C61 C60 1.405(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(5) . ?
C16 C11 1.394(5) . ?
C43 C46 1.486(4) . ?
C50 C51 1.386(5) . ?
C50 C49 1.400(5) . ?
C50 C56 1.518(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.368(5) . ?
C51 H51 0.9500 . ?
C51 C46 1.400(5) . ?
C40 C36 1.482(5) . ?
C39 C37 1.448(5) . ?
C37 C36 1.354(5) . ?
C37 C38 1.437(5) . ?
C35 H35 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C15 1.513(5) . ?
C24 H24 0.9500 . ?
C22 C27 1.389(5) . ?
C12 C11 1.409(5) . ?
C12 C13 1.388(5) . ?
C58 C59 1.383(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(5) . ?
C10 C5 1.383(5) . ?
C66 C65 1.394(5) . ?
C66 C68 1.399(5) . ?
C66 C4 1.469(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(5) . ?
C15 C14 1.398(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(5) . ?
C49 C48 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(5) . ?
C7 C6 1.386(5) . ?
C1 C3 1.430(5) . ?
C1 C2 1.449(5) . ?
C1 C4 1.373(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.502(5) . ?
C65 H65 0.9500 . ?
N4 C2 1.144(5) . ?
C11 C8 1.490(5) . ?
C68 H68 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C8 C9 1.408(5) . ?
C31 H31 0.9500 . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(5) . ?
C9 H9 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.497(5) . ?
C48 H48 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.399(5) . ?
C5 C4 1.485(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.496(5) . ?
N1 C38 1.145(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.491(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.499(6) . ?
C029 H02A 0.9900 . ?
C029 H02B 0.9900 . ?
C029 C02E 1.510(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.522(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C02C C02G 1.385(7) . ?
C02C C02L 1.376(7) . ?
C02C C02O 1.505(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.492(6) . ?
C02E H02C 0.9800 . ?
C02E H02D 0.9800 . ?
C02E H02E 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C02G H02G 0.9500 . ?
C02G C02N 1.353(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C02L H02L 0.9500 . ?
C02L C02M 1.376(7) . ?
C02M C02P 1.386(8) . ?
C02M C02R 1.531(7) . ?
C02N H02N 0.9500 . ?
C02N C02P 1.393(8) . ?
C02O H02F 0.9800 . ?
C02O H02H 0.9800 . ?
C02O H02I 0.9800 . ?
C02P H02P 0.9500 . ?
C73 H73A 1.0000 . ?
C73 H73 1.0000 . ?
C73 Cl1 1.692(8) . ?
C02R H02J 0.9800 . ?
C02R H02K 0.9800 . ?
C02R H02M 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 O4 C28 117.9(3) . . ?
C60 O5 C69 118.6(3) . . ?
C14 O2 C18 118.6(3) . . ?
C47 O8 C52 119.0(3) . . ?
C22 O3 C21 118.3(3) . . ?
C12 O1 C71 119.4(3) . . ?
C58 O6 C029 118.3(3) . . ?
C49 O7 C54 118.8(3) . . ?
C35 C30 C25 123.2(3) . . ?
C31 C30 C25 120.0(3) . . ?
C31 C30 C35 116.8(3) . . ?
C26 C25 C30 123.2(3) . . ?
C24 C25 C30 119.3(3) . . ?
C24 C25 C26 117.6(3) . . ?
C24 C23 C17 123.2(3) . . ?
C24 C23 C22 117.4(3) . . ?
C22 C23 C17 119.5(3) . . ?
C45 C44 H44 119.0 . . ?
C45 C44 C43 122.0(3) . . ?
C43 C44 H44 119.0 . . ?
O8 C47 C46 117.3(3) . . ?
O8 C47 C48 122.3(3) . . ?
C48 C47 C46 120.4(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C35 C34 C33 121.1(3) . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C40 119.9(3) . . ?
C40 C45 H45 120.1 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.1(3) . . ?
C67 C63 C61 121.7(3) . . ?
C64 C63 C61 120.6(3) . . ?
C64 C63 C67 117.7(3) . . ?
O4 C26 C25 117.7(3) . . ?
O4 C26 C27 122.4(3) . . ?
C27 C26 C25 120.0(3) . . ?
C57 C62 H62 118.0 . . ?
C57 C62 C61 124.1(3) . . ?
C61 C62 H62 118.0 . . ?
C34 C33 C36 119.4(3) . . ?
C32 C33 C34 117.6(3) . . ?
C32 C33 C36 123.0(3) . . ?
C62 C57 C58 116.8(3) . . ?
C62 C57 C56 122.7(3) . . ?
C58 C57 C56 120.4(3) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C62 C61 C63 121.0(3) . . ?
C62 C61 C60 116.6(3) . . ?
C60 C61 C63 122.4(3) . . ?
C15 C16 H16 117.9 . . ?
C15 C16 C11 124.3(3) . . ?
C11 C16 H16 117.9 . . ?
C44 C43 C42 117.4(3) . . ?
C44 C43 C46 120.9(3) . . ?
C42 C43 C46 121.7(3) . . ?
C51 C50 C49 116.8(3) . . ?
C51 C50 C56 121.7(3) . . ?
C49 C50 C56 121.5(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C50 C51 H51 118.1 . . ?
C50 C51 C46 123.8(3) . . ?
C46 C51 H51 118.1 . . ?
C45 C40 C36 120.0(3) . . ?
C41 C40 C45 118.9(3) . . ?
C41 C40 C36 121.1(3) . . ?
N2 C39 C37 177.3(4) . . ?
C47 C46 C43 123.2(3) . . ?
C47 C46 C51 117.1(3) . . ?
C51 C46 C43 119.6(3) . . ?
C36 C37 C39 123.2(3) . . ?
C36 C37 C38 124.6(3) . . ?
C38 C37 C39 112.2(3) . . ?
C33 C36 C40 118.3(3) . . ?
C37 C36 C33 122.4(3) . . ?
C37 C36 C40 119.3(3) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 C30 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C23 C17 H17A 108.6 . . ?
C23 C17 H17B 108.6 . . ?
C23 C17 C15 114.7(3) . . ?
H17A C17 H17B 107.6 . . ?
C15 C17 H17A 108.6 . . ?
C15 C17 H17B 108.6 . . ?
C25 C24 H24 118.2 . . ?
C23 C24 C25 123.7(3) . . ?
C23 C24 H24 118.2 . . ?
O3 C22 C23 115.1(3) . . ?
O3 C22 C27 123.5(3) . . ?
C27 C22 C23 121.3(3) . . ?
O1 C12 C11 116.9(3) . . ?
O1 C12 C13 122.5(3) . . ?
C13 C12 C11 120.5(3) . . ?
O6 C58 C57 115.0(3) . . ?
O6 C58 C59 123.4(3) . . ?
C59 C58 C57 121.6(3) . . ?
C63 C67 H67 119.7 . . ?
C68 C67 C63 120.6(3) . . ?
C68 C67 H67 119.7 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C5 121.4(4) . . ?
C5 C10 H10 119.3 . . ?
C65 C66 C68 118.1(3) . . ?
C65 C66 C4 122.6(3) . . ?
C68 C66 C4 119.3(3) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 C63 121.9(3) . . ?
C65 C64 H64 119.1 . . ?
C16 C15 C17 121.8(3) . . ?
C16 C15 C14 117.2(3) . . ?
C14 C15 C17 121.0(3) . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.7(3) . . ?
C60 C59 H59 120.1 . . ?
O7 C49 C50 115.8(3) . . ?
O7 C49 C48 122.9(3) . . ?
C48 C49 C50 121.4(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(4) . . ?
C3 C1 C2 112.2(3) . . ?
C4 C1 C3 124.6(3) . . ?
C4 C1 C2 123.1(3) . . ?
O5 C69 H69A 110.2 . . ?
O5 C69 H69B 110.2 . . ?
O5 C69 C70 107.3(3) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 H69A 110.2 . . ?
C70 C69 H69B 110.2 . . ?
C66 C65 H65 119.7 . . ?
C64 C65 C66 120.6(3) . . ?
C64 C65 H65 119.7 . . ?
C16 C11 C12 116.6(3) . . ?
C16 C11 C8 119.9(3) . . ?
C12 C11 C8 123.5(3) . . ?
C67 C68 C66 121.0(3) . . ?
C67 C68 H68 119.5 . . ?
C66 C68 H68 119.5 . . ?
C57 C56 C50 114.9(3) . . ?
C57 C56 H56A 108.5 . . ?
C57 C56 H56B 108.5 . . ?
C50 C56 H56A 108.5 . . ?
C50 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
C7 C8 C11 121.0(3) . . ?
C7 C8 C9 117.4(3) . . ?
C9 C8 C11 121.5(3) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(3) . . ?
C32 C31 H31 118.9 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 C26 120.0(3) . . ?
C22 C27 H27 120.0 . . ?
N3 C3 C1 175.7(4) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
O5 C60 C61 116.5(3) . . ?
O5 C60 C59 122.4(3) . . ?
C59 C60 C61 121.0(3) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
O4 C28 H28A 110.0 . . ?
O4 C28 H28B 110.0 . . ?
O4 C28 C29 108.7(3) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
O2 C14 C15 116.9(3) . . ?
O2 C14 C13 122.4(3) . . ?
C13 C14 C15 120.7(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.8 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C10 C5 C6 118.6(3) . . ?
C10 C5 C4 122.0(3) . . ?
C6 C5 C4 119.3(3) . . ?
O2 C18 H18A 110.2 . . ?
O2 C18 H18B 110.2 . . ?
O2 C18 C19 107.5(3) . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
N4 C2 C1 176.6(5) . . ?
C66 C4 C5 118.6(3) . . ?
C1 C4 C66 120.9(3) . . ?
C1 C4 C5 120.4(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C71 H71A 109.4 . . ?
O1 C71 H71B 109.4 . . ?
O1 C71 C72 111.1(3) . . ?
H71A C71 H71B 108.0 . . ?
C72 C71 H71A 109.4 . . ?
C72 C71 H71B 109.4 . . ?
N1 C38 C37 175.2(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C52 H52A 110.4 . . ?
O8 C52 H52B 110.4 . . ?
O8 C52 C53 106.5(3) . . ?
H52A C52 H52B 108.6 . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
O6 C029 H02A 110.2 . . ?
O6 C029 H02B 110.2 . . ?
O6 C029 C02E 107.5(3) . . ?
H02A C029 H02B 108.5 . . ?
C02E C029 H02A 110.2 . . ?
C02E C029 H02B 110.2 . . ?
O3 C21 H21A 110.5 . . ?
O3 C21 H21B 110.5 . . ?
O3 C21 C20 106.3(3) . . ?
H21A C21 H21B 108.7 . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C02G C02C C02O 121.4(5) . . ?
C02L C02C C02G 118.4(5) . . ?
C02L C02C C02O 120.1(5) . . ?
O7 C54 H54A 110.1 . . ?
O7 C54 H54B 110.1 . . ?
O7 C54 C55 107.9(4) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.1 . . ?
C55 C54 H54B 110.1 . . ?
C029 C02E H02C 109.5 . . ?
C029 C02E H02D 109.5 . . ?
C029 C02E H02E 109.5 . . ?
H02C C02E H02D 109.5 . . ?
H02C C02E H02E 109.5 . . ?
H02D C02E H02E 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C02C C02G H02G 119.5 . . ?
C02N C02G C02C 121.1(5) . . ?
C02N C02G H02G 119.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C02C C02L H02L 118.9 . . ?
C02C C02L C02M 122.1(5) . . ?
C02M C02L H02L 118.9 . . ?
C02L C02M C02P 118.2(5) . . ?
C02L C02M C02R 121.1(6) . . ?
C02P C02M C02R 120.7(6) . . ?
C02G C02N H02N 120.0 . . ?
C02G C02N C02P 119.9(6) . . ?
C02P C02N H02N 120.0 . . ?
C02C C02O H02F 109.5 . . ?
C02C C02O H02H 109.5 . . ?
C02C C02O H02I 109.5 . . ?
H02F C02O H02H 109.5 . . ?
H02F C02O H02I 109.5 . . ?
H02H C02O H02I 109.5 . . ?
C02M C02P C02N 120.3(6) . . ?
C02M C02P H02P 119.9 . . ?
C02N C02P H02P 119.9 . . ?
Cl4 C73 Cl3 111.1(4) . . ?
Cl4 C73 H73A 112.5 . . ?
Cl4 C73 H73 100.6 . . ?
Cl2 C73 Cl4 111.4(3) . . ?
Cl2 C73 Cl3 95.6(4) . . ?
Cl2 C73 H73A 112.5 . . ?
Cl2 C73 H73 100.6 . . ?
Cl3 C73 H73A 112.5 . . ?
Cl1 C73 Cl4 110.2(4) . . ?
Cl1 C73 Cl2 128.3(5) . . ?
Cl1 C73 H73 100.6 . . ?
C02M C02R H02J 109.5 . . ?
C02M C02R H02K 109.5 . . ?
C02M C02R H02M 109.5 . . ?
H02J C02R H02K 109.5 . . ?
H02J C02R H02M 109.5 . . ?
H02K C02R H02M 109.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.538
-1 1 0 1.735
0 1 0 1.233
0 -1 1 1.635
-1 0 1 1.577
0 0 1 1.289
-2 4 1 5.242
-3 3 2 5.257
1 -2 3 4.824

_platon_squeeze_details          
;
TITL zzy641_a.res in P-1
CELL   14.6237   17.0225   17.1904     94.51    111.45    100.67
SPGR P-1
# Solvent Accessible Volume =       368
# Electrons Found in S.A.V. =       100
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.565 0.933 0.008 !       5.05 eA-3
C102 0.498 0.078 0.047 !       3.52 eA-3
C103 0.745 0.968 0.198 !       3.24 eA-3
C104 0.675 1.003 0.170 !       3.18 eA-3
C105 0.637 0.077 0.155 !       2.90 eA-3
C106 0.570 0.919 0.159 !       2.72 eA-3
C107 0.693 0.046 0.103 !       2.43 eA-3
C108 0.764 0.019 0.278 !       1.97 eA-3
C109 0.622 0.030 0.068 !       1.45 eA-3
Q110 0.614 0.714 0.081 !       1.44 eA-3
Q111 0.721 0.810 0.122 !       1.12 eA-3
Q112 0.372 0.184 0.053 !       0.83 eA-3
C113 0.808 0.074 0.371 !       0.78 eA-3
C114 0.859 0.954 0.269 !       0.78 eA-3
Q115 0.669 0.925 0.109 !       0.75 eA-3
Q116 0.729 0.912 0.145 !       0.74 eA-3
Q117 0.734 0.087 0.190 !       0.71 eA-3
Q118 0.626 0.130 0.099 !       0.70 eA-3
Q119 0.329 0.235 0.016 !       0.69 eA-3
Q120 0.625 0.895 0.145 !       0.65 eA-3
Q121 0.390 0.156 0.030 !       0.65 eA-3
Q122 0.486 0.031 0.111 !       0.61 eA-3
Q123 0.785 0.059 0.234 !       0.60 eA-3
Q124 0.440 0.038 0.061 !       0.58 eA-3
Q125 0.669 0.063 0.050 !       0.56 eA-3
C126 0.664 0.952 0.232 !       0.56 eA-3
Q127 0.642 0.105 0.235 !       0.54 eA-3
Q128 0.591 0.015-0.007 !       0.52 eA-3
Q129 0.550 0.140 0.155 !       0.52 eA-3
Q130 0.781 0.063 0.169 !       0.51 eA-3
Q131 0.765 0.111 0.330 !       0.51 eA-3
Q132 0.762 0.087 0.130 !       0.51 eA-3
Q133 0.344 0.611 0.080 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 368 100 ' '

_platon_squeeze_void_probe_radius 1.20

_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_zzy2_0m
_database_code_depnum_ccdc_archive 'CCDC 2106870'
loop_
_audit_author_name
_audit_author_address
'Shuo Li'
;shanghai University
China
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H68 N4 O8, 6(C4 H5)'
_chemical_formula_sum            'C98 H98 N4 O8'
_chemical_formula_weight         1459.80
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.346(4)
_cell_length_b                   16.214(5)
_cell_length_c                   20.118(6)
_cell_angle_alpha                86.647(10)
_cell_angle_beta                 74.030(10)
_cell_angle_gamma                78.328(9)
_cell_volume                     4099(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3769
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1340 before and 0.0917 after correction. The Ratio of minimum to maximum transmission is 0.6922. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1657
_diffrn_reflns_av_unetI/netI     0.2129
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40800
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6227
_reflns_number_total             14384
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.302
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         14384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2182
_refine_ls_R_factor_gt           0.0980
_refine_ls_restrained_S_all      0.984
_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)+(0.1098P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C82(H82A,H82B), C23(H23A,H23B), C21(H21A,H21B), C38(H38A,
 H38B), C29(H29A,H29B), C65(H65A,H65B), C74(H74A,H74B), C36(H36A,H36B),
 C72(H72A,H72B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C44(H44), C10(H10), C45(H45), C81(H81), C6(H6), C12(H12), C7(H7),
 C58(H58), C31(H31), C85(H85), C42(H42), C88(H88), C89(H89), C86(H86), C41(H41),
  C15(H15), C78(H78), C62(H62), C34(H34), C61(H61), C59(H59), C67(H67),
 C97(H97), C94(H94), C70(H70), C92(H92), C93(H93), C56(H56), C55(H55), C53(H53),
  C52(H52), C27(H27), C25(H25), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C39(H39A,H39B,H39C), C22(H22A,H22B,H22C), C90(H90A,H90B,
 H90C), C24(H24A,H24B,H24C), C98(H98A,H98B,H98C), C37(H37A,H37B,H37C), C75(H75A,
 H75B,H75C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C02W(H02A,H02B,H02C),
 C50(H50A,H50B,H50C), C28(H28A,H28B,H28C), C17(H17A,H17B,H17C)
;
_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
O1 O 0.7498(3) 0.4158(2) 0.12630(18) 0.0347(9) Uani 1 1 d . . . . .
O8 O 0.0288(3) 0.8712(2) 0.46396(17) 0.0344(9) Uani 1 1 d . . . . .
O3 O 0.3792(3) 0.2021(2) 0.24102(18) 0.0390(9) Uani 1 1 d . . . . .
O2 O 0.6829(3) 0.1370(2) 0.19783(18) 0.0343(9) Uani 1 1 d . . . . .
O4 O 0.0838(3) 0.3133(2) 0.43329(17) 0.0385(9) Uani 1 1 d . . . . .
O7 O -0.0870(3) 0.9750(2) 0.69852(18) 0.0382(9) Uani 1 1 d . . . . .
O6 O -0.0194(3) 0.9768(2) 0.85231(18) 0.0392(9) Uani 1 1 d . . . . .
O5 O -0.1315(3) 0.7092(2) 0.91027(18) 0.0423(10) Uani 1 1 d . . . . .
C43 C 0.1508(4) 0.3515(3) 0.6604(3) 0.0274(12) Uani 1 1 d . . . . .
C8 C 0.5862(3) 0.4911(3) 0.2403(3) 0.0263(12) Uani 1 1 d . . . . .
C9 C 0.5577(4) 0.5182(3) 0.3073(3) 0.0300(13) Uani 1 1 d . . . . .
H9 H 0.557024 0.477662 0.343354 0.036 Uiso 1 1 calc R . . . .
C13 C 0.5814(4) 0.2569(3) 0.2625(3) 0.0246(12) Uani 1 1 d . . . . .
C49 C 0.1029(4) 0.3714(3) 0.7335(3) 0.0277(12) Uani 1 1 d . . . . .
C40 C 0.2238(4) 0.3091(3) 0.5182(2) 0.0262(12) Uani 1 1 d . . . . .
C5 C 0.5320(4) 0.6643(3) 0.2720(3) 0.0271(12) Uani 1 1 d . . . . .
N1 N 0.7174(4) 0.7901(3) 0.1504(3) 0.0497(14) Uani 1 1 d . . . . .
C14 C 0.6612(4) 0.2234(3) 0.2044(3) 0.0278(12) Uani 1 1 d . . . . .
C80 C 0.1507(4) 0.8620(3) 0.5303(3) 0.0271(12) Uani 1 1 d . . . . .
C44 C 0.1061(4) 0.3993(3) 0.6115(3) 0.0303(13) Uani 1 1 d . . . . .
H44 H 0.051525 0.447344 0.626087 0.036 Uiso 1 1 calc R . . . .
C76 C 0.0897(4) 0.9094(3) 0.6507(3) 0.0274(12) Uani 1 1 d . . . . .
C10 C 0.5298(4) 0.6031(3) 0.3241(3) 0.0312(13) Uani 1 1 d . . . . .
H10 H 0.509070 0.619672 0.371185 0.037 Uiso 1 1 calc R . . . .
N2 N 0.4723(4) 0.9761(3) 0.2693(3) 0.0498(13) Uani 1 1 d . . . . .
C84 C 0.2398(4) 0.8317(3) 0.4694(2) 0.0250(11) Uani 1 1 d . . . . .
C45 C 0.1403(4) 0.3776(3) 0.5433(3) 0.0287(12) Uani 1 1 d . . . . .
H45 H 0.106670 0.409736 0.511701 0.034 Uiso 1 1 calc R . . . .
C57 C 0.0705(4) 0.4616(3) 0.7533(3) 0.0282(12) Uani 1 1 d . . . . .
C81 C 0.1681(4) 0.8745(3) 0.5941(3) 0.0276(12) Uani 1 1 d . . . . .
H81 H 0.238347 0.857744 0.598606 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5611(4) 0.6375(3) 0.2039(3) 0.0289(12) Uani 1 1 d . . . . .
H6 H 0.563190 0.678024 0.167783 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5001(4) 0.7545(3) 0.2914(3) 0.0257(12) Uani 1 1 d . . . . .
C12 C 0.5582(4) 0.3428(3) 0.2701(3) 0.0284(12) Uani 1 1 d . . . . .
H12 H 0.501384 0.365971 0.308215 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6127(4) 0.3990(3) 0.2256(3) 0.0275(12) Uani 1 1 d . . . . .
C7 C 0.5869(4) 0.5532(3) 0.1879(3) 0.0292(12) Uani 1 1 d . . . . .
H7 H 0.605560 0.536366 0.140901 0.035 Uiso 1 1 calc R . . . .
N3 N 0.1213(4) 0.1495(3) 0.7570(3) 0.0515(14) Uani 1 1 d . . . . .
C58 C -0.0330(4) 0.4989(3) 0.7880(3) 0.0326(13) Uani 1 1 d . . . . .
H58 H -0.085873 0.465211 0.800756 0.039 Uiso 1 1 calc R . . . .
C31 C 0.3681(4) 0.2551(3) 0.4134(3) 0.0252(12) Uani 1 1 d . . . . .
H31 H 0.416408 0.253017 0.440683 0.030 Uiso 1 1 calc R . . . .
C35 C 0.3367(4) 0.2298(3) 0.3068(3) 0.0318(13) Uani 1 1 d . . . . .
C85 C 0.2355(4) 0.7739(3) 0.4217(3) 0.0278(12) Uani 1 1 d . . . . .
H85 H 0.172087 0.752666 0.428187 0.033 Uiso 1 1 calc R . . . .
C1 C 0.5052(4) 0.9048(4) 0.2634(3) 0.0364(14) Uani 1 1 d . . . . .
C68 C 0.0461(4) 0.8636(3) 0.7748(3) 0.0279(12) Uani 1 1 d . . . . .
C3 C 0.5472(4) 0.8159(3) 0.2521(3) 0.0282(12) Uani 1 1 d . . . . .
C79 C 0.0444(4) 0.8851(3) 0.5263(3) 0.0314(13) Uani 1 1 d . . . . .
C16 C 0.6934(4) 0.3615(3) 0.1686(3) 0.0297(13) Uani 1 1 d . . . . .
C42 C 0.2385(4) 0.2852(3) 0.6350(3) 0.0314(13) Uani 1 1 d . . . . .
H42 H 0.272906 0.253406 0.666445 0.038 Uiso 1 1 calc R . . . .
C47 C 0.0851(4) 0.3097(3) 0.7823(3) 0.0317(13) Uani 1 1 d . . . . .
C88 C 0.4190(4) 0.8359(3) 0.4016(3) 0.0297(12) Uani 1 1 d . . . . .
H88 H 0.482309 0.857449 0.394604 0.036 Uiso 1 1 calc R . . . .
C89 C 0.3348(4) 0.8613(3) 0.4588(3) 0.0266(12) Uani 1 1 d . . . . .
H89 H 0.341299 0.899008 0.491120 0.032 Uiso 1 1 calc R . . . .
C86 C 0.3195(4) 0.7468(3) 0.3659(2) 0.0271(12) Uani 1 1 d . . . . .
H86 H 0.314812 0.706241 0.335300 0.032 Uiso 1 1 calc R . . . .
C87 C 0.4127(4) 0.7794(3) 0.3542(3) 0.0282(12) Uani 1 1 d . . . . .
C30 C 0.4086(4) 0.2298(3) 0.3459(3) 0.0286(12) Uani 1 1 d . . . . .
C41 C 0.2741(4) 0.2664(3) 0.5664(3) 0.0299(12) Uani 1 1 d . . . . .
H41 H 0.334742 0.223121 0.550733 0.036 Uiso 1 1 calc R . . . .
C15 C 0.7177(4) 0.2757(3) 0.1579(3) 0.0326(13) Uani 1 1 d . . . . .
H15 H 0.772763 0.252295 0.118925 0.039 Uiso 1 1 calc R . . . .
C33 C 0.1912(4) 0.2847(3) 0.4029(3) 0.0315(13) Uani 1 1 d . . . . .
C69 C -0.0173(4) 0.8951(3) 0.8377(3) 0.0313(13) Uani 1 1 d . . . . .
C77 C -0.0140(4) 0.9368(3) 0.6418(3) 0.0273(12) Uani 1 1 d . . . . .
C64 C -0.0731(4) 0.7616(3) 0.8669(3) 0.0319(13) Uani 1 1 d . . . . .
C78 C -0.0361(4) 0.9240(3) 0.5817(3) 0.0307(13) Uani 1 1 d . . . . .
H78 H -0.106391 0.941521 0.577341 0.037 Uiso 1 1 calc R . . . .
C63 C -0.0063(4) 0.7261(3) 0.8052(3) 0.0287(12) Uani 1 1 d . . . . .
C73 C 0.1076(4) 0.9181(3) 0.7204(3) 0.0302(12) Uani 1 1 d . . . . .
H73A H 0.084569 0.977846 0.734965 0.036 Uiso 1 1 calc R . . . .
H73B H 0.184387 0.901249 0.717053 0.036 Uiso 1 1 calc R . . . .
C62 C 0.1468(4) 0.5122(3) 0.7340(3) 0.0315(13) Uani 1 1 d . . . . .
H62 H 0.217188 0.489038 0.708496 0.038 Uiso 1 1 calc R . . . .
C32 C 0.2598(4) 0.2838(3) 0.4448(3) 0.0282(12) Uani 1 1 d . . . . .
C60 C 0.0164(4) 0.6350(3) 0.7874(3) 0.0300(13) Uani 1 1 d . . . . .
C34 C 0.2278(4) 0.2583(3) 0.3352(3) 0.0353(13) Uani 1 1 d . . . . .
H34 H 0.179491 0.259419 0.308005 0.042 Uiso 1 1 calc R . . . .
C61 C 0.1195(4) 0.5965(3) 0.7523(3) 0.0329(13) Uani 1 1 d . . . . .
H61 H 0.173173 0.629488 0.740389 0.039 Uiso 1 1 calc R . . . .
C46 C 0.1065(4) 0.2214(4) 0.7660(3) 0.0346(13) Uani 1 1 d . . . . .
C96 C 0.5762(4) 0.9870(3) 0.4353(3) 0.0368(14) Uani 1 1 d . . . . .
C59 C -0.0605(4) 0.5830(3) 0.8041(3) 0.0334(13) Uani 1 1 d . . . . .
H59 H -0.132127 0.606694 0.826890 0.040 Uiso 1 1 calc R . . . .
C67 C 0.0515(4) 0.7801(3) 0.7603(3) 0.0309(13) Uani 1 1 d . . . . .
H67 H 0.097126 0.757975 0.717408 0.037 Uiso 1 1 calc R . . . .
C2 C 0.6418(5) 0.7993(3) 0.1958(3) 0.0380(14) Uani 1 1 d . . . . .
C97 C 0.6000(4) 0.9543(3) 0.4952(3) 0.0396(14) Uani 1 1 d . . . . .
H97 H 0.669119 0.922537 0.492527 0.047 Uiso 1 1 calc R . . . .
C82 C -0.0781(4) 0.8876(3) 0.4575(3) 0.0351(13) Uani 1 1 d . . . . .
H82A H -0.109087 0.948484 0.462337 0.042 Uiso 1 1 calc R . . . .
H82B H -0.123479 0.856491 0.493292 0.042 Uiso 1 1 calc R . . . .
C94 C 0.5268(4) 0.9663(3) 0.5588(3) 0.0363(14) Uani 1 1 d . . . . .
H94 H 0.546022 0.942909 0.598953 0.044 Uiso 1 1 calc R . . . .
C23 C 0.7502(4) 0.1006(3) 0.1347(3) 0.0330(13) Uani 1 1 d . . . . .
H23A H 0.823469 0.109908 0.127859 0.040 Uiso 1 1 calc R . . . .
H23B H 0.723897 0.125906 0.095175 0.040 Uiso 1 1 calc R . . . .
C91 C 0.4428(4) 0.5804(3) 0.5261(3) 0.0385(14) Uani 1 1 d . . . . .
N4 N 0.0004(5) 0.3353(4) 0.9114(3) 0.0697(17) Uani 1 1 d . . . . .
C83 C -0.0694(4) 0.8577(3) 0.3869(3) 0.0411(14) Uani 1 1 d . . . . .
H83A H -0.025153 0.889686 0.352187 0.062 Uiso 1 1 calc GR . . . .
H83B H -0.140425 0.866208 0.379557 0.062 Uiso 1 1 calc GR . . . .
H83C H -0.037038 0.797710 0.382700 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.8490(4) 0.3786(3) 0.0787(3) 0.0350(13) Uani 1 1 d . . . . .
H21A H 0.836060 0.352221 0.039453 0.042 Uiso 1 1 calc R . . . .
H21B H 0.890846 0.335179 0.102193 0.042 Uiso 1 1 calc R . . . .
C38 C 0.0129(4) 0.3229(4) 0.3900(3) 0.0386(14) Uani 1 1 d . . . . .
H38A H 0.010265 0.267265 0.373404 0.046 Uiso 1 1 calc R . . . .
H38B H 0.037316 0.358380 0.349303 0.046 Uiso 1 1 calc R . . . .
C48 C 0.0383(5) 0.3275(4) 0.8539(3) 0.0457(16) Uani 1 1 d . . . . .
C29 C 0.5252(4) 0.1971(3) 0.3140(3) 0.0317(13) Uani 1 1 d . . . . .
H29A H 0.533330 0.143457 0.290135 0.038 Uiso 1 1 calc R . . . .
H29B H 0.561113 0.184612 0.351428 0.038 Uiso 1 1 calc R . . . .
C65 C -0.1900(5) 0.7381(4) 0.9779(3) 0.0435(15) Uani 1 1 d . . . . .
H65A H -0.241186 0.790974 0.975575 0.052 Uiso 1 1 calc R . . . .
H65B H -0.141383 0.748877 1.004365 0.052 Uiso 1 1 calc R . . . .
C39 C -0.0952(4) 0.3642(4) 0.4330(3) 0.0486(16) Uani 1 1 d . . . . .
H39A H -0.144299 0.377099 0.403746 0.073 Uiso 1 1 calc GR . . . .
H39B H -0.090058 0.416371 0.452891 0.073 Uiso 1 1 calc GR . . . .
H39C H -0.121638 0.325889 0.470231 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.9070(4) 0.4500(4) 0.0537(3) 0.0474(16) Uani 1 1 d . . . . .
H22A H 0.978813 0.427458 0.025232 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.911358 0.479757 0.093463 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.868505 0.489125 0.025984 0.071 Uiso 1 1 calc GR . . . .
C70 C -0.0781(4) 0.8444(3) 0.8836(3) 0.0328(13) Uani 1 1 d . . . . .
H70 H -0.123198 0.866856 0.926562 0.039 Uiso 1 1 calc R . . . .
C74 C -0.1870(4) 1.0230(4) 0.6918(3) 0.0423(15) Uani 1 1 d . . . . .
H74A H -0.232839 0.985133 0.685003 0.051 Uiso 1 1 calc R . . . .
H74B H -0.175569 1.061938 0.651864 0.051 Uiso 1 1 calc R . . . .
C92 C 0.3910(5) 0.5180(4) 0.5171(3) 0.0476(16) Uani 1 1 d . . . . .
H92 H 0.315514 0.529136 0.528848 0.057 Uiso 1 1 calc R . . . .
C93 C 0.4460(5) 0.4403(4) 0.4914(3) 0.0478(16) Uani 1 1 d . . . . .
H93 H 0.407453 0.399334 0.485320 0.057 Uiso 1 1 calc R . . . .
C90 C 0.3825(5) 0.6651(4) 0.5551(3) 0.0516(17) Uani 1 1 d . . . . .
H90A H 0.314240 0.677936 0.543570 0.077 Uiso 1 1 calc GR . . . .
H90B H 0.423998 0.708301 0.535037 0.077 Uiso 1 1 calc GR . . . .
H90C H 0.370005 0.664296 0.605406 0.077 Uiso 1 1 calc GR . . . .
C56 C -0.1636(5) 0.3180(4) 0.7447(4) 0.0571(19) Uani 1 1 d . . . . .
H56 H -0.117904 0.265460 0.747102 0.069 Uiso 1 1 calc R . . . .
C24 C 0.7484(5) 0.0076(3) 0.1400(3) 0.0484(16) Uani 1 1 d . . . . .
H24A H 0.790831 -0.019981 0.096394 0.073 Uiso 1 1 calc GR . . . .
H24B H 0.674961 -0.000435 0.149338 0.073 Uiso 1 1 calc GR . . . .
H24C H 0.778194 -0.017077 0.177711 0.073 Uiso 1 1 calc GR . . . .
C55 C -0.1490(5) 0.3624(4) 0.6835(4) 0.0530(17) Uani 1 1 d . . . . .
H55 H -0.093617 0.340085 0.644321 0.064 Uiso 1 1 calc R . . . .
C98 C 0.6568(4) 0.9736(4) 0.3660(3) 0.0476(16) Uani 1 1 d . . . . .
H98A H 0.721540 0.991945 0.367995 0.071 Uiso 1 1 calc GR . . . .
H98B H 0.627672 1.006507 0.330788 0.071 Uiso 1 1 calc GR . . . .
H98C H 0.673703 0.913747 0.354074 0.071 Uiso 1 1 calc GR . . . .
C36 C 0.3082(5) 0.1838(4) 0.2034(3) 0.0493(16) Uani 1 1 d . . . . .
H36A H 0.265932 0.236521 0.190187 0.059 Uiso 1 1 calc R . . . .
H36B H 0.259099 0.149071 0.231791 0.059 Uiso 1 1 calc R . . . .
C72 C -0.0823(5) 1.0117(4) 0.9164(3) 0.0499(16) Uani 1 1 d . . . . .
H72A H -0.061417 0.977746 0.954735 0.060 Uiso 1 1 calc R . . . .
H72B H -0.158188 1.011912 0.921118 0.060 Uiso 1 1 calc R . . . .
C37 C 0.3790(5) 0.1364(4) 0.1401(3) 0.0602(19) Uani 1 1 d . . . . .
H37A H 0.423461 0.173087 0.110993 0.090 Uiso 1 1 calc GR . . . .
H37B H 0.335216 0.118198 0.114016 0.090 Uiso 1 1 calc GR . . . .
H37C H 0.424425 0.086927 0.154100 0.090 Uiso 1 1 calc GR . . . .
C75 C -0.2365(5) 1.0706(4) 0.7566(3) 0.0606(19) Uani 1 1 d . . . . .
H75A H -0.303526 1.106809 0.753586 0.091 Uiso 1 1 calc GR . . . .
H75B H -0.188491 1.105506 0.763862 0.091 Uiso 1 1 calc GR . . . .
H75C H -0.250550 1.031275 0.795328 0.091 Uiso 1 1 calc GR . . . .
C53 C -0.2940(5) 0.4694(4) 0.7369(4) 0.0605(19) Uani 1 1 d . . . . .
H53 H -0.339251 0.522311 0.734839 0.073 Uiso 1 1 calc R . . . .
C51 C -0.2432(5) 0.3481(4) 0.8024(4) 0.0599(19) Uani 1 1 d . . . . .
C54 C -0.2142(5) 0.4393(4) 0.6786(3) 0.0508(17) Uani 1 1 d . . . . .
C52 C -0.3090(5) 0.4248(5) 0.7970(4) 0.064(2) Uani 1 1 d . . . . .
H52 H -0.365399 0.446490 0.835812 0.077 Uiso 1 1 calc R . . . .
C66 C -0.2474(5) 0.6700(4) 1.0119(3) 0.064(2) Uani 1 1 d . . . . .
H66A H -0.297482 0.661807 0.986378 0.095 Uiso 1 1 calc GR . . . .
H66B H -0.286405 0.686196 1.059619 0.095 Uiso 1 1 calc GR . . . .
H66C H -0.196019 0.617475 1.011946 0.095 Uiso 1 1 calc GR . . . .
C27 C 0.5665(5) 0.9524(5) 0.0354(4) 0.0621(19) Uani 1 1 d . . . . .
H27 H 0.612986 0.921300 0.060175 0.075 Uiso 1 1 calc R . . . .
C71 C -0.0653(6) 1.1014(4) 0.9194(4) 0.067(2) Uani 1 1 d . . . . .
H71A H -0.086674 1.134553 0.881499 0.101 Uiso 1 1 calc GR . . . .
H71B H 0.009884 1.100491 0.914870 0.101 Uiso 1 1 calc GR . . . .
H71C H -0.108349 1.126913 0.963697 0.101 Uiso 1 1 calc GR . . . .
C26 C 0.4791(6) 0.9220(5) 0.0317(4) 0.066(2) Uani 1 1 d . . . . .
C25 C 0.5878(5) 1.0270(5) 0.0039(4) 0.069(2) Uani 1 1 d . . . . .
H25 H 0.650337 1.044679 0.006233 0.082 Uiso 1 1 calc R . . . .
C02W C -0.1996(7) 0.4880(5) 0.6123(4) 0.085(2) Uani 1 1 d . . . . .
H02A H -0.123789 0.486999 0.591664 0.128 Uiso 1 1 calc GR . . . .
H02B H -0.237344 0.546368 0.621571 0.128 Uiso 1 1 calc GR . . . .
H02C H -0.228222 0.462487 0.580368 0.128 Uiso 1 1 calc GR . . . .
C20 C 0.6070(8) 0.5049(6) -0.0251(5) 0.093(3) Uani 1 1 d . . . . .
H20 H 0.680128 0.507763 -0.041586 0.112 Uiso 1 1 calc R . . . .
C18 C 0.4695(8) 0.4376(5) 0.0493(5) 0.088(3) Uani 1 1 d . . . . .
C19 C 0.5749(9) 0.4438(6) 0.0229(5) 0.098(3) Uani 1 1 d . . . . .
H19 H 0.627363 0.404837 0.038236 0.117 Uiso 1 1 calc R . . . .
C50 C -0.2588(7) 0.2986(6) 0.8701(5) 0.105(3) Uani 1 1 d . . . . .
H50A H -0.226666 0.239078 0.860546 0.158 Uiso 1 1 calc GR . . . .
H50B H -0.334959 0.303906 0.892583 0.158 Uiso 1 1 calc GR . . . .
H50C H -0.224892 0.320878 0.900706 0.158 Uiso 1 1 calc GR . . . .
C28 C 0.4547(8) 0.8404(5) 0.0648(4) 0.104(3) Uani 1 1 d . . . . .
H28A H 0.458426 0.839094 0.112872 0.156 Uiso 1 1 calc GR . . . .
H28B H 0.506539 0.793279 0.039421 0.156 Uiso 1 1 calc GR . . . .
H28C H 0.383095 0.835431 0.063899 0.156 Uiso 1 1 calc GR . . . .
C17 C 0.4387(9) 0.3713(6) 0.1025(5) 0.120(4) Uani 1 1 d . . . . .
H17A H 0.361094 0.378543 0.117746 0.180 Uiso 1 1 calc GR . . . .
H17B H 0.465912 0.376974 0.142163 0.180 Uiso 1 1 calc GR . . . .
H17C H 0.469014 0.315290 0.082065 0.180 Uiso 1 1 calc GR . . . .


_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
O1 C16 1.376(6) . ?
O1 C21 1.442(6) . ?
O8 C79 1.365(6) . ?
O8 C82 1.438(5) . ?
O3 C35 1.351(6) . ?
O3 C36 1.447(6) . ?
O2 C14 1.378(6) . ?
O2 C23 1.420(6) . ?
O4 C33 1.387(6) . ?
O4 C38 1.435(6) . ?
O7 C77 1.365(6) . ?
O7 C74 1.439(6) . ?
O6 C69 1.366(6) . ?
O6 C72 1.409(6) . ?
O5 C64 1.379(6) . ?
O5 C65 1.423(6) . ?
C43 C49 1.461(7) . ?
C43 C44 1.403(7) . ?
C43 C42 1.418(7) . ?
C8 C9 1.368(7) . ?
C8 C11 1.492(7) . ?
C8 C7 1.414(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(7) . ?
C13 C14 1.396(7) . ?
C13 C12 1.374(7) . ?
C13 C29 1.524(6) . ?
C49 C57 1.483(7) . ?
C49 C47 1.368(7) . ?
C40 C45 1.409(7) . ?
C40 C41 1.400(7) . ?
C40 C32 1.477(7) . ?
C5 C10 1.400(7) . ?
C5 C6 1.387(7) . ?
C5 C4 1.482(7) . ?
N1 C2 1.150(7) . ?
C14 C15 1.393(7) . ?
C80 C84 1.480(7) . ?
C80 C81 1.398(7) . ?
C80 C79 1.416(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.364(7) . ?
C76 C81 1.375(7) . ?
C76 C77 1.422(7) . ?
C76 C73 1.506(7) . ?
C10 H10 0.9500 . ?
N2 C1 1.152(7) . ?
C84 C85 1.401(7) . ?
C84 C89 1.403(6) . ?
C45 H45 0.9500 . ?
C57 C58 1.393(7) . ?
C57 C62 1.395(6) . ?
C81 H81 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.375(7) . ?
C4 C3 1.377(6) . ?
C4 C87 1.477(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.405(6) . ?
C11 C16 1.407(7) . ?
C7 H7 0.9500 . ?
N3 C46 1.158(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.373(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.370(7) . ?
C31 C32 1.401(6) . ?
C35 C30 1.398(7) . ?
C35 C34 1.399(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.369(6) . ?
C1 C3 1.445(8) . ?
C68 C69 1.375(7) . ?
C68 C73 1.529(7) . ?
C68 C67 1.385(7) . ?
C3 C2 1.436(7) . ?
C79 C78 1.393(7) . ?
C16 C15 1.379(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.363(7) . ?
C47 C46 1.441(8) . ?
C47 C48 1.424(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.383(7) . ?
C88 C87 1.390(7) . ?
C89 H89 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.404(6) . ?
C30 C29 1.508(7) . ?
C41 H41 0.9500 . ?
C15 H15 0.9500 . ?
C33 C32 1.401(7) . ?
C33 C34 1.377(7) . ?
C69 C70 1.399(7) . ?
C77 C78 1.358(7) . ?
C64 C63 1.390(7) . ?
C64 C70 1.388(7) . ?
C78 H78 0.9500 . ?
C63 C60 1.491(7) . ?
C63 C67 1.406(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C62 H62 0.9500 . ?
C62 C61 1.384(7) . ?
C60 C61 1.397(7) . ?
C60 C59 1.415(7) . ?
C34 H34 0.9500 . ?
C61 H61 0.9500 . ?
C96 C97 1.380(8) . ?
C96 C94 1.405(7) 2_676 ?
C96 C98 1.505(7) . ?
C59 H59 0.9500 . ?
C67 H67 0.9500 . ?
C97 H97 0.9500 . ?
C97 C94 1.375(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.493(7) . ?
C94 H94 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.510(7) . ?
C91 C92 1.382(7) . ?
C91 C93 1.402(8) 2_666 ?
C91 C90 1.503(8) . ?
N4 C48 1.132(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.507(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.506(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.496(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C70 H70 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.471(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.374(8) . ?
C93 H93 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C55 1.375(9) . ?
C56 C51 1.376(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.385(9) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.504(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.524(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.385(9) . ?
C53 C52 1.359(9) . ?
C51 C52 1.387(9) . ?
C51 C50 1.526(10) . ?
C54 C02W 1.493(9) . ?
C52 H52 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.375(10) . ?
C27 C25 1.377(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C26 C25 1.406(10) 2_675 ?
C26 C28 1.502(10) . ?
C25 H25 0.9500 . ?
C02W H02A 0.9800 . ?
C02W H02B 0.9800 . ?
C02W H02C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C18 1.409(11) 2_665 ?
C20 C19 1.389(12) . ?
C18 C19 1.382(12) . ?
C18 C17 1.507(11) . ?
C19 H19 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O1 C21 116.9(4) . . ?
C79 O8 C82 118.5(4) . . ?
C35 O3 C36 118.1(4) . . ?
C14 O2 C23 118.8(4) . . ?
C33 O4 C38 117.8(4) . . ?
C77 O7 C74 119.7(4) . . ?
C69 O6 C72 119.8(4) . . ?
C64 O5 C65 118.5(4) . . ?
C44 C43 C49 118.4(5) . . ?
C44 C43 C42 117.3(5) . . ?
C42 C43 C49 124.3(5) . . ?
C9 C8 C11 119.6(5) . . ?
C9 C8 C7 117.5(5) . . ?
C7 C8 C11 122.9(4) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.0(5) . . ?
C10 C9 H9 119.0 . . ?
C14 C13 C29 119.0(4) . . ?
C12 C13 C14 117.5(4) . . ?
C12 C13 C29 123.5(4) . . ?
C43 C49 C57 117.6(4) . . ?
C47 C49 C43 121.7(5) . . ?
C47 C49 C57 120.7(5) . . ?
C45 C40 C32 122.8(5) . . ?
C41 C40 C45 116.5(5) . . ?
C41 C40 C32 120.7(5) . . ?
C10 C5 C4 119.2(5) . . ?
C6 C5 C10 118.1(5) . . ?
C6 C5 C4 122.7(5) . . ?
O2 C14 C13 116.5(4) . . ?
O2 C14 C15 122.8(5) . . ?
C15 C14 C13 120.7(5) . . ?
C81 C80 C84 121.5(4) . . ?
C81 C80 C79 116.3(5) . . ?
C79 C80 C84 122.1(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
C81 C76 C77 116.9(5) . . ?
C81 C76 C73 123.8(4) . . ?
C77 C76 C73 119.3(4) . . ?
C9 C10 C5 120.3(5) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
C85 C84 C80 123.7(4) . . ?
C85 C84 C89 117.7(4) . . ?
C89 C84 C80 118.7(4) . . ?
C40 C45 H45 118.8 . . ?
C44 C45 C40 122.3(5) . . ?
C44 C45 H45 118.8 . . ?
C58 C57 C49 123.4(4) . . ?
C58 C57 C62 118.3(5) . . ?
C62 C57 C49 118.3(4) . . ?
C80 C81 H81 118.0 . . ?
C76 C81 C80 124.0(5) . . ?
C76 C81 H81 118.0 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C3 C4 C5 122.4(4) . . ?
C3 C4 C87 119.0(4) . . ?
C87 C4 C5 118.5(4) . . ?
C13 C12 H12 117.7 . . ?
C13 C12 C11 124.7(5) . . ?
C11 C12 H12 117.7 . . ?
C12 C11 C8 120.9(4) . . ?
C12 C11 C16 115.2(5) . . ?
C16 C11 C8 123.9(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C57 C58 H58 119.1 . . ?
C59 C58 C57 121.7(5) . . ?
C59 C58 H58 119.1 . . ?
C30 C31 H31 117.9 . . ?
C30 C31 C32 124.1(5) . . ?
C32 C31 H31 117.9 . . ?
O3 C35 C30 116.1(4) . . ?
O3 C35 C34 123.2(5) . . ?
C30 C35 C34 120.7(5) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 C84 122.2(5) . . ?
C86 C85 H85 118.9 . . ?
N2 C1 C3 177.0(6) . . ?
C69 C68 C73 122.1(5) . . ?
C69 C68 C67 118.2(5) . . ?
C67 C68 C73 119.7(4) . . ?
C4 C3 C1 123.0(4) . . ?
C4 C3 C2 124.4(5) . . ?
C2 C3 C1 112.6(4) . . ?
O8 C79 C80 115.4(4) . . ?
O8 C79 C78 123.4(4) . . ?
C78 C79 C80 121.1(5) . . ?
O1 C16 C11 115.4(4) . . ?
O1 C16 C15 122.3(5) . . ?
C15 C16 C11 122.2(5) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 C43 121.1(5) . . ?
C41 C42 H42 119.5 . . ?
C49 C47 C46 123.5(5) . . ?
C49 C47 C48 122.7(5) . . ?
C48 C47 C46 113.6(5) . . ?
C89 C88 H88 119.4 . . ?
C89 C88 C87 121.1(5) . . ?
C87 C88 H88 119.4 . . ?
C84 C89 H89 119.8 . . ?
C88 C89 C84 120.4(5) . . ?
C88 C89 H89 119.8 . . ?
C85 C86 H86 120.2 . . ?
C85 C86 C87 119.7(5) . . ?
C87 C86 H86 120.2 . . ?
C88 C87 C4 121.8(4) . . ?
C88 C87 C86 118.9(4) . . ?
C86 C87 C4 119.4(5) . . ?
C31 C30 C35 117.7(4) . . ?
C31 C30 C29 123.0(5) . . ?
C35 C30 C29 119.1(5) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.8(5) . . ?
C42 C41 H41 119.1 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.2 . . ?
O4 C33 C32 116.6(4) . . ?
C34 C33 O4 121.3(4) . . ?
C34 C33 C32 122.1(5) . . ?
O6 C69 C68 117.7(5) . . ?
O6 C69 C70 122.3(5) . . ?
C68 C69 C70 120.0(5) . . ?
O7 C77 C76 114.2(4) . . ?
C78 C77 O7 124.3(4) . . ?
C78 C77 C76 121.5(5) . . ?
O5 C64 C63 116.0(5) . . ?
O5 C64 C70 122.6(5) . . ?
C70 C64 C63 121.4(5) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 C79 120.0(5) . . ?
C77 C78 H78 120.0 . . ?
C64 C63 C60 125.1(5) . . ?
C64 C63 C67 115.9(5) . . ?
C67 C63 C60 118.7(4) . . ?
C76 C73 C68 111.3(4) . . ?
C76 C73 H73A 109.4 . . ?
C76 C73 H73B 109.4 . . ?
C68 C73 H73A 109.4 . . ?
C68 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C57 C62 H62 120.1 . . ?
C61 C62 C57 119.8(5) . . ?
C61 C62 H62 120.1 . . ?
C31 C32 C40 120.1(4) . . ?
C31 C32 C33 116.0(5) . . ?
C33 C32 C40 123.9(4) . . ?
C61 C60 C63 119.4(4) . . ?
C61 C60 C59 116.4(5) . . ?
C59 C60 C63 124.2(5) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.4(5) . . ?
C33 C34 H34 120.3 . . ?
C62 C61 C60 122.8(5) . . ?
C62 C61 H61 118.6 . . ?
C60 C61 H61 118.6 . . ?
N3 C46 C47 175.9(6) . . ?
C97 C96 C94 117.4(5) . 2_676 ?
C97 C96 C98 121.7(5) . . ?
C94 C96 C98 120.9(5) 2_676 . ?
C58 C59 C60 120.9(5) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C68 C67 C63 124.0(5) . . ?
C68 C67 H67 118.0 . . ?
C63 C67 H67 118.0 . . ?
N1 C2 C3 176.8(6) . . ?
C96 C97 H97 119.0 . . ?
C94 C97 C96 122.0(5) . . ?
C94 C97 H97 119.0 . . ?
O8 C82 H82A 110.7 . . ?
O8 C82 H82B 110.7 . . ?
O8 C82 C83 105.4(4) . . ?
H82A C82 H82B 108.8 . . ?
C83 C82 H82A 110.7 . . ?
C83 C82 H82B 110.7 . . ?
C96 C94 H94 119.7 2_676 . ?
C97 C94 C96 120.5(5) . 2_676 ?
C97 C94 H94 119.7 . . ?
O2 C23 H23A 110.5 . . ?
O2 C23 H23B 110.5 . . ?
O2 C23 C24 106.4(4) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
C92 C91 C93 116.4(5) . 2_666 ?
C92 C91 C90 121.5(5) . . ?
C93 C91 C90 122.0(5) 2_666 . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O1 C21 H21A 110.6 . . ?
O1 C21 H21B 110.6 . . ?
O1 C21 C22 105.8(4) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.6 . . ?
C22 C21 H21B 110.6 . . ?
O4 C38 H38A 110.3 . . ?
O4 C38 H38B 110.3 . . ?
O4 C38 C39 107.1(4) . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 H38A 110.3 . . ?
C39 C38 H38B 110.3 . . ?
N4 C48 C47 174.7(7) . . ?
C13 C29 H29A 108.6 . . ?
C13 C29 H29B 108.6 . . ?
C30 C29 C13 114.8(4) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
O5 C65 H65A 110.4 . . ?
O5 C65 H65B 110.4 . . ?
O5 C65 C66 106.6(5) . . ?
H65A C65 H65B 108.6 . . ?
C66 C65 H65A 110.4 . . ?
C66 C65 H65B 110.4 . . ?
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 . . ?
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 . . ?
C69 C70 H70 119.8 . . ?
C64 C70 C69 120.4(5) . . ?
C64 C70 H70 119.8 . . ?
O7 C74 H74A 110.5 . . ?
O7 C74 H74B 110.5 . . ?
O7 C74 C75 106.3(5) . . ?
H74A C74 H74B 108.7 . . ?
C75 C74 H74A 110.5 . . ?
C75 C74 H74B 110.5 . . ?
C91 C92 H92 119.2 . . ?
C93 C92 C91 121.5(6) . . ?
C93 C92 H92 119.2 . . ?
C91 C93 H93 119.0 2_666 . ?
C92 C93 C91 122.0(5) . 2_666 ?
C92 C93 H93 119.0 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C51 121.4(6) . . ?
C51 C56 H56 119.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C56 C55 H55 119.7 . . ?
C56 C55 C54 120.5(7) . . ?
C54 C55 H55 119.7 . . ?
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 . . ?
O3 C36 H36A 110.6 . . ?
O3 C36 H36B 110.6 . . ?
O3 C36 C37 105.5(5) . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
O6 C72 H72A 110.1 . . ?
O6 C72 H72B 110.1 . . ?
O6 C72 C71 108.1(5) . . ?
H72A C72 H72B 108.4 . . ?
C71 C72 H72A 110.1 . . ?
C71 C72 H72B 110.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.4(6) . . ?
C56 C51 C52 117.8(7) . . ?
C56 C51 C50 121.1(7) . . ?
C52 C51 C50 121.1(7) . . ?
C55 C54 C53 117.8(6) . . ?
C55 C54 C02W 121.1(7) . . ?
C53 C54 C02W 121.1(7) . . ?
C53 C52 C51 121.0(7) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C25 121.3(7) . . ?
C25 C27 H27 119.4 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C27 C26 C25 115.9(7) . 2_675 ?
C27 C26 C28 122.4(8) . . ?
C25 C26 C28 121.7(8) 2_675 . ?
C27 C25 C26 122.8(6) . 2_675 ?
C27 C25 H25 118.6 . . ?
C26 C25 H25 118.6 2_675 . ?
C54 C02W H02A 109.5 . . ?
C54 C02W H02B 109.5 . . ?
C54 C02W H02C 109.5 . . ?
H02A C02W H02B 109.5 . . ?
H02A C02W H02C 109.5 . . ?
H02B C02W H02C 109.5 . . ?
C18 C20 H20 120.2 2_665 . ?
C19 C20 H20 120.2 . . ?
C19 C20 C18 119.5(9) . 2_665 ?
C20 C18 C17 121.7(10) 2_665 . ?
C19 C18 C20 117.9(9) . 2_665 ?
C19 C18 C17 120.4(9) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 C20 122.6(8) . . ?
C18 C19 H19 118.7 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
