# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_TPAN_Ph
_database_code_depnum_ccdc_archive 'CCDC 2379600'
loop_
_audit_author_name
_audit_author_address
'Menghao Li'
;Jilin University
China
;
_audit_update_record             
;
2025-09-24 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-04-07
_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         'C48 H32 N2, C H Cl3'
_chemical_formula_sum            'C49 H33 Cl3 N2'
_chemical_formula_weight         756.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.24260(10)
_cell_length_b                   43.0831(5)
_cell_length_c                   19.3643(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.2900(10)
_cell_angle_gamma                90
_cell_volume                     7698.15(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      54.68
_cell_measurement_theta_min      54.68
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            90139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.662
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13873
_reflns_number_total             15942
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         15942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.111
_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)+(0.0200P)²+22.7781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C02W(H02W), C02X(H02X)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00K(H00K), C00N(H00N), C00Q(H00Q), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C016(H016), C017(H017), C01I(H01I),
 C01M(H01M), C01R(H01R), C01S(H01S), C01U(H01U), C027(H027), C028(H028),
 C02A(H02A), C02B(H02B), C02D(H02D), C02F(H02F), C02G(H02G), C02P(H02P),
 C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C011(H011), C015(H015), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01J(H01J), C01L(H01L), C01O(H01O), C01P(H01P),
 C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C022(H022),
 C023(H023), C024(H024), C025(H025), C026(H026), C029(H029), C02C(H02C),
 C02E(H02E), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L),
 C02M(H02M), C02N(H02N), C02O(H02O), C02Q(H02Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N007 N 1.3885(3) -0.04902(6) 0.56967(13) 0.0294(6) Uani 1 1 d . . . . .
N009 N 0.5079(3) 0.29629(6) 0.46524(13) 0.0303(6) Uani 1 1 d . . . . .
C00B C 1.2169(3) 0.00611(6) 0.46770(14) 0.0190(6) Uani 1 1 d . . . . .
C00E C 0.7022(3) 0.19338(7) 0.50075(14) 0.0213(6) Uani 1 1 d . . . . .
H00E H 0.662339 0.180060 0.465483 0.026 Uiso 1 1 calc R . . . .
C00F C 1.0815(3) 0.06348(6) 0.49310(14) 0.0187(6) Uani 1 1 d . . . . .
C00I C 0.8272(3) 0.18436(6) 0.53918(14) 0.0187(6) Uani 1 1 d . . . . .
C00J C 1.0247(3) 0.04319(7) 0.44183(14) 0.0202(6) Uani 1 1 d . . . . .
H00J H 0.939414 0.048814 0.415052 0.024 Uiso 1 1 calc R . . . .
C00K C 0.6348(3) 0.22144(7) 0.51304(14) 0.0204(6) Uani 1 1 d . . . . .
H00K H 0.550882 0.227242 0.485380 0.024 Uiso 1 1 calc R . . . .
C00L C 1.3959(3) -0.06576(6) 0.38384(14) 0.0192(6) Uani 1 1 d . . . . .
C00M C 0.8951(3) 0.15377(7) 0.52684(14) 0.0204(6) Uani 1 1 d . . . . .
C00N C 1.0913(3) 0.01503(7) 0.42961(15) 0.0204(6) Uani 1 1 d . . . . .
H00N H 1.050584 0.001613 0.394728 0.025 Uiso 1 1 calc R . . . .
C00O C 0.6883(3) 0.24128(6) 0.56542(14) 0.0196(6) Uani 1 1 d . . . . .
C00P C 1.0160(3) 0.09422(7) 0.50510(14) 0.0194(6) Uani 1 1 d . . . . .
C00Q C 0.9690(3) 0.13763(7) 0.58063(14) 0.0221(6) Uani 1 1 d . . . . .
H00Q H 0.979191 0.146781 0.625277 0.027 Uiso 1 1 calc R . . . .
C00R C 1.3217(3) -0.03545(6) 0.39154(14) 0.0189(6) Uani 1 1 d . . . . .
C00T C 0.6112(3) 0.27083(6) 0.57885(15) 0.0202(6) Uani 1 1 d . . . . .
C00V C 1.2713(3) 0.02583(7) 0.52026(14) 0.0206(6) Uani 1 1 d . . . . .
H00V H 1.354617 0.019848 0.548109 0.025 Uiso 1 1 calc R . . . .
C00W C 1.5081(3) -0.06767(7) 0.33852(14) 0.0198(6) Uani 1 1 d . . . . .
H00W H 1.534376 -0.049825 0.313286 0.024 Uiso 1 1 calc R . . . .
C00X C 1.0276(3) 0.10859(7) 0.57009(14) 0.0221(6) Uani 1 1 d . . . . .
H00X H 1.076820 0.098158 0.607747 0.026 Uiso 1 1 calc R . . . .
C00Z C 1.2050(3) 0.05403(7) 0.53218(14) 0.0212(6) Uani 1 1 d . . . . .
H00Z H 1.244694 0.067212 0.567756 0.025 Uiso 1 1 calc R . . . .
C010 C 1.2942(3) -0.02338(6) 0.45445(14) 0.0194(6) Uani 1 1 d . . . . .
C012 C 0.5860(3) 0.28332(7) 0.64149(14) 0.0204(6) Uani 1 1 d . . . . .
C013 C 0.5539(4) 0.28605(7) 0.51681(15) 0.0232(6) Uani 1 1 d . . . . .
C014 C 1.3482(3) -0.03888(7) 0.51700(15) 0.0219(6) Uani 1 1 d . . . . .
C016 C 0.8148(3) 0.23261(7) 0.60310(15) 0.0216(6) Uani 1 1 d . . . . .
H016 H 0.855158 0.246078 0.637973 0.026 Uiso 1 1 calc R . . . .
C017 C 1.5813(3) -0.09538(7) 0.33010(15) 0.0229(6) Uani 1 1 d . . . . .
H017 H 1.658543 -0.096279 0.299871 0.028 Uiso 1 1 calc R . . . .
C01D C 0.5183(3) 0.31439(7) 0.64815(14) 0.0218(6) Uani 1 1 d . . . . .
C01I C 1.3579(3) -0.09240(7) 0.41941(15) 0.0239(6) Uani 1 1 d . . . . .
H01I H 1.282017 -0.091518 0.450416 0.029 Uiso 1 1 calc R . . . .
C01M C 0.8827(3) 0.20469(7) 0.59056(14) 0.0211(6) Uani 1 1 d . . . . .
H01M H 0.968362 0.199233 0.617249 0.025 Uiso 1 1 calc R . . . .
C01R C 0.4057(3) 0.31836(7) 0.69212(14) 0.0239(6) Uani 1 1 d . . . . .
H01R H 0.372168 0.301146 0.717353 0.029 Uiso 1 1 calc R . . . .
C01S C 0.8832(3) 0.13956(7) 0.46191(15) 0.0229(6) Uani 1 1 d . . . . .
H01S H 0.833657 0.150004 0.424355 0.028 Uiso 1 1 calc R . . . .
C01U C 0.9424(3) 0.11047(7) 0.45129(14) 0.0224(6) Uani 1 1 d . . . . .
H01U H 0.932649 0.101397 0.406558 0.027 Uiso 1 1 calc R . . . .
C01W C 1.2871(3) -0.01860(7) 0.32559(15) 0.0222(6) Uani 1 1 d . . . . .
C021 C 0.6176(4) 0.26631(8) 0.70702(15) 0.0261(7) Uani 1 1 d . . . . .
C027 C 1.5424(4) -0.12175(7) 0.36548(16) 0.0256(6) Uani 1 1 d . . . . .
H027 H 1.592222 -0.140748 0.359393 0.031 Uiso 1 1 calc R . . . .
C028 C 1.4300(4) -0.12019(7) 0.40990(16) 0.0274(7) Uani 1 1 d . . . . .
H028 H 1.402243 -0.138264 0.433942 0.033 Uiso 1 1 calc R . . . .
C02A C 0.3421(4) 0.34729(8) 0.69935(15) 0.0276(7) Uani 1 1 d . . . . .
H02A H 0.264435 0.349715 0.728956 0.033 Uiso 1 1 calc R . . . .
C02B C 0.5677(4) 0.34022(7) 0.61285(15) 0.0261(7) Uani 1 1 d . . . . .
H02B H 0.645260 0.337894 0.583122 0.031 Uiso 1 1 calc R . . . .
C02D C 1.3248(4) 0.01234(7) 0.31681(16) 0.0274(7) Uani 1 1 d . . . . .
H02D H 1.369322 0.023709 0.354336 0.033 Uiso 1 1 calc R . . . .
C02F C 0.3917(4) 0.37267(7) 0.66347(16) 0.0293(7) Uani 1 1 d . . . . .
H02F H 0.347864 0.392430 0.668347 0.035 Uiso 1 1 calc R . . . .
C02G C 0.5056(4) 0.36912(7) 0.62043(16) 0.0289(7) Uani 1 1 d . . . . .
H02G H 0.540765 0.386500 0.596256 0.035 Uiso 1 1 calc R . . . .
C02P C 1.2217(4) -0.03492(8) 0.26960(15) 0.0277(7) Uani 1 1 d . . . . .
H02P H 1.196244 -0.056112 0.274841 0.033 Uiso 1 1 calc R . . . .
C02R C 0.6863(4) 0.28203(9) 0.76301(16) 0.0358(8) Uani 1 1 d . . . . .
H02R H 0.715039 0.303060 0.758353 0.043 Uiso 1 1 calc R . . . .
C02S C 1.2973(4) 0.02661(9) 0.25291(19) 0.0362(8) Uani 1 1 d . . . . .
H02S H 1.323676 0.047708 0.246854 0.043 Uiso 1 1 calc R . . . .
C02T C 1.1941(4) -0.02020(9) 0.20636(17) 0.0368(8) Uani 1 1 d . . . . .
H02T H 1.148805 -0.031317 0.168664 0.044 Uiso 1 1 calc R . . . .
C02U C 0.5747(4) 0.23570(9) 0.71478(19) 0.0351(8) Uani 1 1 d . . . . .
H02U H 0.528096 0.224876 0.676985 0.042 Uiso 1 1 calc R . . . .
C02V C 1.2318(4) 0.01024(10) 0.19815(17) 0.0388(9) Uani 1 1 d . . . . .
H02V H 1.212859 0.020158 0.154751 0.047 Uiso 1 1 calc R . . . .
C02Y C 0.6696(5) 0.23652(14) 0.8334(2) 0.0618(16) Uani 1 1 d . . . . .
H02Y H 0.687303 0.226280 0.876477 0.074 Uiso 1 1 calc R . . . .
C02Z C 0.6003(5) 0.22098(11) 0.7782(2) 0.0553(13) Uani 1 1 d . . . . .
H02Z H 0.570171 0.200092 0.783722 0.066 Uiso 1 1 calc R . . . .
C030 C 0.7122(5) 0.26655(13) 0.82556(18) 0.0548(13) Uani 1 1 d . . . . .
H030 H 0.760215 0.277076 0.863408 0.066 Uiso 1 1 calc R . . . .
N008 N 1.2967(3) 0.30510(6) 0.10490(14) 0.0301(6) Uani 1 1 d . . . . .
N00A N 0.6128(4) -0.05855(6) -0.07367(14) 0.0338(7) Uani 1 1 d . . . . .
C00C C 1.1365(3) 0.24941(6) -0.00090(14) 0.0196(6) Uani 1 1 d . . . . .
C00D C 1.3138(3) 0.32219(6) -0.08158(14) 0.0186(6) Uani 1 1 d . . . . .
C00G C 1.0247(3) 0.18883(7) 0.01293(14) 0.0204(6) Uani 1 1 d . . . . .
C00H C 1.2022(3) 0.27551(7) -0.14004(14) 0.0202(6) Uani 1 1 d . . . . .
C00S C 0.6152(3) -0.08000(7) 0.11104(14) 0.0216(6) Uani 1 1 d . . . . .
C00U C 0.8933(3) 0.09281(7) 0.02181(14) 0.0202(6) Uani 1 1 d . . . . .
C00Y C 0.9769(3) 0.15610(7) 0.01629(14) 0.0206(6) Uani 1 1 d . . . . .
C011 C 1.0717(3) 0.13332(7) 0.04352(15) 0.0230(6) Uani 1 1 d . . . . .
H011 H 1.166159 0.139164 0.060592 0.028 Uiso 1 1 calc R . . . .
C015 C 1.4229(3) 0.32369(7) -0.12854(14) 0.0224(6) Uani 1 1 d . . . . .
H015 H 1.445655 0.305725 -0.154199 0.027 Uiso 1 1 calc R . . . .
C018 C 1.2089(3) 0.27979(7) -0.01156(14) 0.0203(6) Uani 1 1 d . . . . .
C019 C 0.6929(3) -0.03386(7) 0.04436(15) 0.0215(6) Uani 1 1 d . . . . .
C01A C 1.2591(3) 0.29493(7) 0.05181(15) 0.0227(6) Uani 1 1 d . . . . .
C01B C 0.6712(3) -0.04785(7) 0.10596(14) 0.0206(6) Uani 1 1 d . . . . .
C01C C 0.6996(3) -0.03132(7) 0.17301(15) 0.0210(6) Uani 1 1 d . . . . .
C01E C 0.5092(3) -0.08655(7) 0.15769(14) 0.0234(6) Uani 1 1 d . . . . .
H01E H 0.474300 -0.070374 0.185651 0.028 Uiso 1 1 calc R . . . .
C01F C 1.4982(4) 0.35095(7) -0.13821(15) 0.0248(6) Uani 1 1 d . . . . .
H01F H 1.573163 0.351493 -0.169749 0.030 Uiso 1 1 calc R . . . .
C01G C 0.6941(4) 0.01739(7) -0.01578(15) 0.0238(6) Uani 1 1 d . . . . .
H01G H 0.620284 0.009779 -0.047513 0.029 Uiso 1 1 calc R . . . .
C01H C 1.1344(4) 0.20016(7) 0.05873(15) 0.0232(6) Uani 1 1 d . . . . .
H01H H 1.172211 0.187218 0.095176 0.028 Uiso 1 1 calc R . . . .
C01J C 1.1892(3) 0.22983(7) 0.05217(15) 0.0229(6) Uani 1 1 d . . . . .
H01J H 1.263610 0.236961 0.084180 0.027 Uiso 1 1 calc R . . . .
C01K C 1.2376(3) 0.29218(7) -0.07376(15) 0.0198(6) Uani 1 1 d . . . . .
C01L C 0.9662(3) 0.20938(7) -0.03698(15) 0.0219(6) Uani 1 1 d . . . . .
H01L H 0.887618 0.202760 -0.067186 0.026 Uiso 1 1 calc R . . . .
C01N C 0.8491(3) 0.05970(7) 0.02418(14) 0.0217(6) Uani 1 1 d . . . . .
C01O C 0.7943(3) -0.04452(7) 0.22342(15) 0.0224(6) Uani 1 1 d . . . . .
H01O H 0.836795 -0.064181 0.215448 0.027 Uiso 1 1 calc R . . . .
C01P C 1.0197(3) 0.23902(7) -0.04350(15) 0.0228(6) Uani 1 1 d . . . . .
H01P H 0.976393 0.252564 -0.077458 0.027 Uiso 1 1 calc R . . . .
C01Q C 0.7543(3) -0.00229(7) 0.03554(15) 0.0224(6) Uani 1 1 d . . . . .
C01T C 1.2803(4) 0.34902(7) -0.04530(16) 0.0249(6) Uani 1 1 d . . . . .
H01T H 1.206570 0.348514 -0.013072 0.030 Uiso 1 1 calc R . . . .
C01V C 0.9151(3) 0.03931(7) 0.07284(15) 0.0240(6) Uani 1 1 d . . . . .
H01V H 0.992853 0.046532 0.102813 0.029 Uiso 1 1 calc R . . . .
C01X C 0.8392(3) 0.14638(7) -0.00833(15) 0.0224(6) Uani 1 1 d . . . . .
H01X H 0.772629 0.161243 -0.027653 0.027 Uiso 1 1 calc R . . . .
C01Y C 1.0309(3) 0.10243(7) 0.04617(15) 0.0237(6) Uani 1 1 d . . . . .
H01Y H 1.097983 0.087524 0.064924 0.028 Uiso 1 1 calc R . . . .
C01Z C 0.7977(4) 0.11552(7) -0.00515(15) 0.0231(6) Uani 1 1 d . . . . .
H01Z H 0.702789 0.109692 -0.021580 0.028 Uiso 1 1 calc R . . . .
C020 C 0.6468(4) -0.04874(7) -0.02000(15) 0.0252(6) Uani 1 1 d . . . . .
C022 C 0.6660(4) -0.10425(7) 0.07115(15) 0.0251(6) Uani 1 1 d . . . . .
H022 H 0.738986 -0.100359 0.039652 0.030 Uiso 1 1 calc R . . . .
C023 C 1.1151(4) 0.29027(7) -0.19144(15) 0.0243(6) Uani 1 1 d . . . . .
H023 H 1.078246 0.310455 -0.183395 0.029 Uiso 1 1 calc R . . . .
C024 C 0.7403(4) 0.04780(7) -0.02108(15) 0.0239(6) Uani 1 1 d . . . . .
H024 H 0.697150 0.060783 -0.056164 0.029 Uiso 1 1 calc R . . . .
C025 C 1.2583(4) 0.24625(7) -0.15296(16) 0.0255(6) Uani 1 1 d . . . . .
H025 H 1.318470 0.236087 -0.118535 0.031 Uiso 1 1 calc R . . . .
C026 C 0.4545(4) -0.11622(7) 0.16366(15) 0.0268(7) Uani 1 1 d . . . . .
H026 H 0.382725 -0.120344 0.195627 0.032 Uiso 1 1 calc R . . . .
C029 C 1.3543(4) 0.37637(7) -0.05627(17) 0.0290(7) Uani 1 1 d . . . . .
H029 H 1.329325 0.394627 -0.032160 0.035 Uiso 1 1 calc R . . . .
C02C C 0.8691(4) 0.00893(7) 0.07806(16) 0.0249(6) Uani 1 1 d . . . . .
H02C H 0.916555 -0.004483 0.111076 0.030 Uiso 1 1 calc R . . . .
C02E C 0.5044(4) -0.13994(7) 0.12302(15) 0.0289(7) Uani 1 1 d . . . . .
H02E H 0.465857 -0.160280 0.126584 0.035 Uiso 1 1 calc R . . . .
C02H C 0.6661(4) 0.01212(8) 0.24901(17) 0.0298(7) Uani 1 1 d . . . . .
H02H H 0.620697 0.031342 0.258198 0.036 Uiso 1 1 calc R . . . .
C02I C 0.6106(4) -0.13398(7) 0.07723(15) 0.0283(7) Uani 1 1 d . . . . .
H02I H 0.645625 -0.150325 0.049818 0.034 Uiso 1 1 calc R . . . .
C02J C 0.6347(4) -0.00293(7) 0.18636(16) 0.0259(6) Uani 1 1 d . . . . .
H02J H 0.568907 0.006156 0.152686 0.031 Uiso 1 1 calc R . . . .
C02K C 1.4644(4) 0.37746(7) -0.10199(16) 0.0287(7) Uani 1 1 d . . . . .
H02K H 1.516050 0.396204 -0.108388 0.034 Uiso 1 1 calc R . . . .
C02L C 1.1375(4) 0.24658(8) -0.26659(16) 0.0305(7) Uani 1 1 d . . . . .
H02L H 1.115011 0.236581 -0.309601 0.037 Uiso 1 1 calc R . . . .
C02M C 1.2263(4) 0.23190(8) -0.21635(17) 0.0308(7) Uani 1 1 d . . . . .
H02M H 1.265273 0.211996 -0.225301 0.037 Uiso 1 1 calc R . . . .
C02N C 1.0820(4) 0.27561(8) -0.25421(16) 0.0298(7) Uani 1 1 d . . . . .
H02N H 1.021076 0.285591 -0.288614 0.036 Uiso 1 1 calc R . . . .
C02O C 0.8268(4) -0.02900(8) 0.28526(16) 0.0280(7) Uani 1 1 d . . . . .
H02O H 0.893136 -0.037871 0.318977 0.034 Uiso 1 1 calc R . . . .
C02Q C 0.7631(4) -0.00073(8) 0.29793(16) 0.0300(7) Uani 1 1 d . . . . .
H02Q H 0.785884 0.009855 0.340198 0.036 Uiso 1 1 calc R . . . .
Cl01 Cl 0.16357(10) 0.35660(2) 0.25929(5) 0.0414(2) Uani 1 1 d . . . . .
Cl02 Cl -0.11160(11) 0.32916(2) 0.28854(5) 0.0465(2) Uani 1 1 d . . . . .
Cl05 Cl -0.04563(14) 0.39223(3) 0.33150(7) 0.0620(3) Uani 1 1 d . . . . .
C02W C 0.0252(4) 0.35520(9) 0.31791(19) 0.0411(9) Uani 1 1 d . . . . .
H02W H 0.068193 0.347354 0.363153 0.049 Uiso 1 1 calc R . . . .
Cl03 Cl 0.73619(11) 0.09661(2) 0.27310(5) 0.0475(2) Uani 1 1 d . . . . .
Cl04 Cl 1.02904(13) 0.08250(3) 0.24138(6) 0.0596(3) Uani 1 1 d . . . . .
Cl06 Cl 0.91646(14) 0.14442(3) 0.21873(7) 0.0645(3) Uani 1 1 d . . . . .
C02X C 0.8746(4) 0.10470(9) 0.21757(19) 0.0395(8) Uani 1 1 d . . . . .
H02X H 0.840129 0.098822 0.169437 0.047 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N007 C014 1.152(4) . ?
N009 C013 1.150(4) . ?
C00B C00N 1.393(4) . ?
C00B C00V 1.397(4) . ?
C00B C010 1.487(4) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.393(4) . ?
C00E C00K 1.387(4) . ?
C00F C00J 1.402(4) . ?
C00F C00P 1.480(4) . ?
C00F C00Z 1.394(4) . ?
C00I C00M 1.485(4) . ?
C00I C01M 1.401(4) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.386(4) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.395(4) . ?
C00L C00R 1.487(4) . ?
C00L C00W 1.399(4) . ?
C00L C01I 1.394(4) . ?
C00M C00Q 1.397(4) . ?
C00M C01S 1.397(4) . ?
C00N H00N 0.9500 . ?
C00O C00T 1.489(4) . ?
C00O C016 1.393(4) . ?
C00P C00X 1.401(4) . ?
C00P C01U 1.399(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.383(4) . ?
C00R C010 1.362(4) . ?
C00R C01W 1.488(4) . ?
C00T C012 1.359(4) . ?
C00T C013 1.442(4) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.386(4) . ?
C00W H00W 0.9500 . ?
C00W C017 1.386(4) . ?
C00X H00X 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C014 1.447(4) . ?
C012 C01D 1.486(4) . ?
C012 C021 1.480(4) . ?
C016 H016 0.9500 . ?
C016 C01M 1.385(4) . ?
C017 H017 0.9500 . ?
C017 C027 1.385(4) . ?
C01D C01R 1.393(4) . ?
C01D C02B 1.396(4) . ?
C01I H01I 0.9500 . ?
C01I C028 1.388(4) . ?
C01M H01M 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C02A 1.389(4) . ?
C01S H01S 0.9500 . ?
C01S C01U 1.387(4) . ?
C01U H01U 0.9500 . ?
C01W C02D 1.391(4) . ?
C01W C02P 1.400(4) . ?
C021 C02R 1.399(5) . ?
C021 C02U 1.388(5) . ?
C027 H027 0.9500 . ?
C027 C028 1.388(4) . ?
C028 H028 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02F 1.388(5) . ?
C02B H02B 0.9500 . ?
C02B C02G 1.382(4) . ?
C02D H02D 0.9500 . ?
C02D C02S 1.392(4) . ?
C02F H02F 0.9500 . ?
C02F C02G 1.388(5) . ?
C02G H02G 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C02T 1.390(4) . ?
C02R H02R 0.9500 . ?
C02R C030 1.391(5) . ?
C02S H02S 0.9500 . ?
C02S C02V 1.384(6) . ?
C02T H02T 0.9500 . ?
C02T C02V 1.368(6) . ?
C02U H02U 0.9500 . ?
C02U C02Z 1.390(5) . ?
C02V H02V 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C02Z 1.386(8) . ?
C02Y C030 1.363(8) . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
N008 C01A 1.153(4) . ?
N00A C020 1.149(4) . ?
C00C C018 1.489(4) . ?
C00C C01J 1.395(4) . ?
C00C C01P 1.395(4) . ?
C00D C015 1.397(4) . ?
C00D C01K 1.484(4) . ?
C00D C01T 1.397(4) . ?
C00G C00Y 1.480(4) . ?
C00G C01H 1.396(4) . ?
C00G C01L 1.397(4) . ?
C00H C01K 1.491(4) . ?
C00H C023 1.397(4) . ?
C00H C025 1.391(4) . ?
C00S C01B 1.484(4) . ?
C00S C01E 1.399(4) . ?
C00S C022 1.397(4) . ?
C00U C01N 1.485(4) . ?
C00U C01Y 1.394(4) . ?
C00U C01Z 1.399(4) . ?
C00Y C011 1.398(4) . ?
C00Y C01X 1.397(4) . ?
C011 H011 0.9500 . ?
C011 C01Y 1.385(4) . ?
C015 H015 0.9500 . ?
C015 C01F 1.383(4) . ?
C018 C01A 1.443(4) . ?
C018 C01K 1.357(4) . ?
C019 C01B 1.361(4) . ?
C019 C01Q 1.488(4) . ?
C019 C020 1.444(4) . ?
C01B C01C 1.491(4) . ?
C01C C01O 1.395(4) . ?
C01C C02J 1.393(4) . ?
C01E H01E 0.9500 . ?
C01E C026 1.382(4) . ?
C01F H01F 0.9500 . ?
C01F C02K 1.385(4) . ?
C01G H01G 0.9500 . ?
C01G C01Q 1.397(4) . ?
C01G C024 1.384(4) . ?
C01H H01H 0.9500 . ?
C01H C01J 1.384(4) . ?
C01J H01J 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01P 1.378(4) . ?
C01N C01V 1.402(4) . ?
C01N C024 1.393(4) . ?
C01O H01O 0.9500 . ?
C01O C02O 1.389(4) . ?
C01P H01P 0.9500 . ?
C01Q C02C 1.392(4) . ?
C01T H01T 0.9500 . ?
C01T C029 1.385(4) . ?
C01V H01V 0.9500 . ?
C01V C02C 1.382(4) . ?
C01X H01X 0.9500 . ?
C01X C01Z 1.386(4) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C022 H022 0.9500 . ?
C022 C02I 1.387(4) . ?
C023 H023 0.9500 . ?
C023 C02N 1.388(4) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02M 1.391(4) . ?
C026 H026 0.9500 . ?
C026 C02E 1.385(5) . ?
C029 H029 0.9500 . ?
C029 C02K 1.387(5) . ?
C02C H02C 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02I 1.383(5) . ?
C02H H02H 0.9500 . ?
C02H C02J 1.391(4) . ?
C02H C02Q 1.382(5) . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C02M 1.388(5) . ?
C02L C02N 1.379(5) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02Q 1.381(5) . ?
C02Q H02Q 0.9500 . ?
Cl01 C02W 1.759(4) . ?
Cl02 C02W 1.760(4) . ?
Cl05 C02W 1.750(4) . ?
C02W H02W 1.0000 . ?
Cl03 C02X 1.753(4) . ?
Cl04 C02X 1.758(4) . ?
Cl06 C02X 1.755(4) . ?
C02X H02X 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
C00N C00B C00V 118.2(3) . . ?
C00N C00B C010 122.6(3) . . ?
C00V C00B C010 119.3(3) . . ?
C00I C00E H00E 119.4 . . ?
C00K C00E H00E 119.4 . . ?
C00K C00E C00I 121.2(3) . . ?
C00J C00F C00P 122.0(3) . . ?
C00Z C00F C00J 117.6(3) . . ?
C00Z C00F C00P 120.4(3) . . ?
C00E C00I C00M 120.5(3) . . ?
C00E C00I C01M 117.6(3) . . ?
C01M C00I C00M 121.9(3) . . ?
C00F C00J H00J 119.5 . . ?
C00N C00J C00F 121.0(3) . . ?
C00N C00J H00J 119.5 . . ?
C00E C00K H00K 119.5 . . ?
C00E C00K C00O 121.0(3) . . ?
C00O C00K H00K 119.5 . . ?
C00W C00L C00R 118.5(3) . . ?
C01I C00L C00R 122.9(3) . . ?
C01I C00L C00W 118.6(3) . . ?
C00Q C00M C00I 121.0(2) . . ?
C01S C00M C00I 121.4(3) . . ?
C01S C00M C00Q 117.6(3) . . ?
C00B C00N H00N 119.5 . . ?
C00J C00N C00B 121.0(3) . . ?
C00J C00N H00N 119.5 . . ?
C00K C00O C00T 119.8(3) . . ?
C016 C00O C00K 117.9(3) . . ?
C016 C00O C00T 122.2(3) . . ?
C00X C00P C00F 121.7(3) . . ?
C01U C00P C00F 121.1(2) . . ?
C01U C00P C00X 117.2(3) . . ?
C00M C00Q H00Q 119.4 . . ?
C00X C00Q C00M 121.3(3) . . ?
C00X C00Q H00Q 119.4 . . ?
C00L C00R C01W 114.8(2) . . ?
C010 C00R C00L 122.4(3) . . ?
C010 C00R C01W 122.6(3) . . ?
C012 C00T C00O 127.0(3) . . ?
C012 C00T C013 119.3(3) . . ?
C013 C00T C00O 113.6(2) . . ?
C00B C00V H00V 119.7 . . ?
C00Z C00V C00B 120.7(3) . . ?
C00Z C00V H00V 119.7 . . ?
C00L C00W H00W 119.7 . . ?
C017 C00W C00L 120.6(3) . . ?
C017 C00W H00W 119.7 . . ?
C00P C00X H00X 119.3 . . ?
C00Q C00X C00P 121.4(3) . . ?
C00Q C00X H00X 119.3 . . ?
C00F C00Z H00Z 119.3 . . ?
C00V C00Z C00F 121.4(3) . . ?
C00V C00Z H00Z 119.3 . . ?
C00R C010 C00B 126.7(3) . . ?
C00R C010 C014 120.0(3) . . ?
C014 C010 C00B 113.3(2) . . ?
C00T C012 C01D 121.9(3) . . ?
C00T C012 C021 122.3(3) . . ?
C021 C012 C01D 115.8(2) . . ?
N009 C013 C00T 175.4(3) . . ?
N007 C014 C010 174.4(3) . . ?
C00O C016 H016 119.5 . . ?
C01M C016 C00O 121.1(3) . . ?
C01M C016 H016 119.5 . . ?
C00W C017 H017 119.8 . . ?
C027 C017 C00W 120.4(3) . . ?
C027 C017 H017 119.8 . . ?
C01R C01D C012 119.8(3) . . ?
C01R C01D C02B 118.6(3) . . ?
C02B C01D C012 121.6(3) . . ?
C00L C01I H01I 119.7 . . ?
C028 C01I C00L 120.6(3) . . ?
C028 C01I H01I 119.7 . . ?
C00I C01M H01M 119.4 . . ?
C016 C01M C00I 121.1(3) . . ?
C016 C01M H01M 119.4 . . ?
C01D C01R H01R 119.8 . . ?
C02A C01R C01D 120.5(3) . . ?
C02A C01R H01R 119.8 . . ?
C00M C01S H01S 119.4 . . ?
C01U C01S C00M 121.2(3) . . ?
C01U C01S H01S 119.4 . . ?
C00P C01U H01U 119.3 . . ?
C01S C01U C00P 121.4(3) . . ?
C01S C01U H01U 119.3 . . ?
C02D C01W C00R 122.0(3) . . ?
C02D C01W C02P 119.1(3) . . ?
C02P C01W C00R 118.8(3) . . ?
C02R C021 C012 118.9(3) . . ?
C02U C021 C012 121.3(3) . . ?
C02U C021 C02R 119.7(3) . . ?
C017 C027 H027 120.3 . . ?
C017 C027 C028 119.5(3) . . ?
C028 C027 H027 120.3 . . ?
C01I C028 C027 120.4(3) . . ?
C01I C028 H028 119.8 . . ?
C027 C028 H028 119.8 . . ?
C01R C02A H02A 119.9 . . ?
C02F C02A C01R 120.2(3) . . ?
C02F C02A H02A 119.9 . . ?
C01D C02B H02B 119.4 . . ?
C02G C02B C01D 121.1(3) . . ?
C02G C02B H02B 119.4 . . ?
C01W C02D H02D 120.1 . . ?
C01W C02D C02S 119.8(3) . . ?
C02S C02D H02D 120.1 . . ?
C02A C02F H02F 120.1 . . ?
C02A C02F C02G 119.9(3) . . ?
C02G C02F H02F 120.1 . . ?
C02B C02G C02F 119.8(3) . . ?
C02B C02G H02G 120.1 . . ?
C02F C02G H02G 120.1 . . ?
C01W C02P H02P 119.9 . . ?
C02T C02P C01W 120.2(3) . . ?
C02T C02P H02P 119.9 . . ?
C021 C02R H02R 120.3 . . ?
C030 C02R C021 119.4(4) . . ?
C030 C02R H02R 120.3 . . ?
C02D C02S H02S 119.8 . . ?
C02V C02S C02D 120.4(3) . . ?
C02V C02S H02S 119.8 . . ?
C02P C02T H02T 119.8 . . ?
C02V C02T C02P 120.3(3) . . ?
C02V C02T H02T 119.8 . . ?
C021 C02U H02U 120.2 . . ?
C021 C02U C02Z 119.6(4) . . ?
C02Z C02U H02U 120.2 . . ?
C02S C02V H02V 119.9 . . ?
C02T C02V C02S 120.2(3) . . ?
C02T C02V H02V 119.9 . . ?
C02Z C02Y H02Y 120.1 . . ?
C030 C02Y H02Y 120.1 . . ?
C030 C02Y C02Z 119.8(3) . . ?
C02U C02Z H02Z 119.7 . . ?
C02Y C02Z C02U 120.5(4) . . ?
C02Y C02Z H02Z 119.7 . . ?
C02R C030 H030 119.5 . . ?
C02Y C030 C02R 121.0(4) . . ?
C02Y C030 H030 119.5 . . ?
C01J C00C C018 119.5(3) . . ?
C01P C00C C018 122.6(3) . . ?
C01P C00C C01J 117.9(3) . . ?
C015 C00D C01K 118.1(3) . . ?
C01T C00D C015 118.6(3) . . ?
C01T C00D C01K 123.3(3) . . ?
C01H C00G C00Y 120.8(3) . . ?
C01H C00G C01L 117.1(3) . . ?
C01L C00G C00Y 122.0(3) . . ?
C023 C00H C01K 118.9(3) . . ?
C025 C00H C01K 121.7(3) . . ?
C025 C00H C023 119.3(3) . . ?
C01E C00S C01B 119.4(3) . . ?
C022 C00S C01B 122.1(3) . . ?
C022 C00S C01E 118.5(3) . . ?
C01Y C00U C01N 121.5(3) . . ?
C01Y C00U C01Z 117.5(3) . . ?
C01Z C00U C01N 121.0(3) . . ?
C011 C00Y C00G 120.2(3) . . ?
C01X C00Y C00G 122.6(3) . . ?
C01X C00Y C011 117.2(3) . . ?
C00Y C011 H011 119.2 . . ?
C01Y C011 C00Y 121.5(3) . . ?
C01Y C011 H011 119.2 . . ?
C00D C015 H015 119.5 . . ?
C01F C015 C00D 121.0(3) . . ?
C01F C015 H015 119.5 . . ?
C01A C018 C00C 113.9(2) . . ?
C01K C018 C00C 125.5(3) . . ?
C01K C018 C01A 120.5(3) . . ?
C01B C019 C01Q 125.6(3) . . ?
C01B C019 C020 120.6(3) . . ?
C020 C019 C01Q 113.7(2) . . ?
N008 C01A C018 175.1(3) . . ?
C00S C01B C01C 115.6(2) . . ?
C019 C01B C00S 122.7(3) . . ?
C019 C01B C01C 121.6(3) . . ?
C01O C01C C01B 119.1(3) . . ?
C02J C01C C01B 121.7(3) . . ?
C02J C01C C01O 119.2(3) . . ?
C00S C01E H01E 119.6 . . ?
C026 C01E C00S 120.9(3) . . ?
C026 C01E H01E 119.6 . . ?
C015 C01F H01F 120.0 . . ?
C015 C01F C02K 120.1(3) . . ?
C02K C01F H01F 120.0 . . ?
C01Q C01G H01G 119.5 . . ?
C024 C01G H01G 119.5 . . ?
C024 C01G C01Q 121.0(3) . . ?
C00G C01H H01H 119.3 . . ?
C01J C01H C00G 121.4(3) . . ?
C01J C01H H01H 119.3 . . ?
C00C C01J H01J 119.6 . . ?
C01H C01J C00C 120.8(3) . . ?
C01H C01J H01J 119.6 . . ?
C00D C01K C00H 114.4(2) . . ?
C018 C01K C00D 123.4(3) . . ?
C018 C01K C00H 122.0(3) . . ?
C00G C01L H01L 119.2 . . ?
C01P C01L C00G 121.6(3) . . ?
C01P C01L H01L 119.2 . . ?
C01V C01N C00U 120.8(3) . . ?
C024 C01N C00U 121.6(3) . . ?
C024 C01N C01V 117.6(3) . . ?
C01C C01O H01O 119.9 . . ?
C02O C01O C01C 120.2(3) . . ?
C02O C01O H01O 119.9 . . ?
C00C C01P H01P 119.6 . . ?
C01L C01P C00C 120.8(3) . . ?
C01L C01P H01P 119.6 . . ?
C01G C01Q C019 119.8(3) . . ?
C02C C01Q C019 122.2(3) . . ?
C02C C01Q C01G 118.0(3) . . ?
C00D C01T H01T 120.0 . . ?
C029 C01T C00D 120.1(3) . . ?
C029 C01T H01T 120.0 . . ?
C01N C01V H01V 119.4 . . ?
C02C C01V C01N 121.3(3) . . ?
C02C C01V H01V 119.4 . . ?
C00Y C01X H01X 119.3 . . ?
C01Z C01X C00Y 121.4(3) . . ?
C01Z C01X H01X 119.3 . . ?
C00U C01Y H01Y 119.4 . . ?
C011 C01Y C00U 121.2(3) . . ?
C011 C01Y H01Y 119.4 . . ?
C00U C01Z H01Z 119.4 . . ?
C01X C01Z C00U 121.2(3) . . ?
C01X C01Z H01Z 119.4 . . ?
N00A C020 C019 174.8(3) . . ?
C00S C022 H022 119.8 . . ?
C02I C022 C00S 120.4(3) . . ?
C02I C022 H022 119.8 . . ?
C00H C023 H023 119.8 . . ?
C02N C023 C00H 120.4(3) . . ?
C02N C023 H023 119.8 . . ?
C01G C024 C01N 121.1(3) . . ?
C01G C024 H024 119.5 . . ?
C01N C024 H024 119.5 . . ?
C00H C025 H025 120.0 . . ?
C02M C025 C00H 119.9(3) . . ?
C02M C025 H025 120.0 . . ?
C01E C026 H026 120.0 . . ?
C01E C026 C02E 120.0(3) . . ?
C02E C026 H026 120.0 . . ?
C01T C029 H029 119.5 . . ?
C01T C029 C02K 120.9(3) . . ?
C02K C029 H029 119.5 . . ?
C01Q C02C H02C 119.6 . . ?
C01V C02C C01Q 120.8(3) . . ?
C01V C02C H02C 119.6 . . ?
C026 C02E H02E 120.0 . . ?
C02I C02E C026 119.9(3) . . ?
C02I C02E H02E 120.0 . . ?
C02J C02H H02H 119.8 . . ?
C02Q C02H H02H 119.8 . . ?
C02Q C02H C02J 120.4(3) . . ?
C022 C02I H02I 119.8 . . ?
C02E C02I C022 120.3(3) . . ?
C02E C02I H02I 119.8 . . ?
C01C C02J H02J 120.0 . . ?
C02H C02J C01C 120.0(3) . . ?
C02H C02J H02J 120.0 . . ?
C01F C02K C029 119.3(3) . . ?
C01F C02K H02K 120.3 . . ?
C029 C02K H02K 120.3 . . ?
C02M C02L H02L 119.9 . . ?
C02N C02L H02L 119.9 . . ?
C02N C02L C02M 120.2(3) . . ?
C025 C02M H02M 119.9 . . ?
C02L C02M C025 120.2(3) . . ?
C02L C02M H02M 119.9 . . ?
C023 C02N H02N 120.0 . . ?
C02L C02N C023 120.0(3) . . ?
C02L C02N H02N 120.0 . . ?
C01O C02O H02O 119.8 . . ?
C02Q C02O C01O 120.3(3) . . ?
C02Q C02O H02O 119.8 . . ?
C02H C02Q H02Q 120.1 . . ?
C02O C02Q C02H 119.9(3) . . ?
C02O C02Q H02Q 120.1 . . ?
Cl01 C02W Cl02 110.4(2) . . ?
Cl01 C02W H02W 108.0 . . ?
Cl02 C02W H02W 108.0 . . ?
Cl05 C02W Cl01 111.0(2) . . ?
Cl05 C02W Cl02 111.2(2) . . ?
Cl05 C02W H02W 108.0 . . ?
Cl03 C02X Cl04 109.9(2) . . ?
Cl03 C02X Cl06 110.7(2) . . ?
Cl03 C02X H02X 108.5 . . ?
Cl04 C02X H02X 108.5 . . ?
Cl06 C02X Cl04 110.6(2) . . ?
Cl06 C02X H02X 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00B C00V C00Z C00F 0.9(4) . . . . ?
C00E C00I C00M C00Q -148.6(3) . . . . ?
C00E C00I C00M C01S 29.1(4) . . . . ?
C00E C00I C01M C016 0.6(4) . . . . ?
C00E C00K C00O C00T -178.2(3) . . . . ?
C00E C00K C00O C016 2.5(4) . . . . ?
C00F C00J C00N C00B -0.3(4) . . . . ?
C00F C00P C00X C00Q 178.5(3) . . . . ?
C00F C00P C01U C01S -178.7(3) . . . . ?
C00I C00E C00K C00O -1.4(4) . . . . ?
C00I C00M C00Q C00X 177.4(3) . . . . ?
C00I C00M C01S C01U -177.6(3) . . . . ?
C00J C00F C00P C00X 152.4(3) . . . . ?
C00J C00F C00P C01U -29.0(4) . . . . ?
C00J C00F C00Z C00V 1.0(4) . . . . ?
C00K C00E C00I C00M 178.0(3) . . . . ?
C00K C00E C00I C01M -0.2(4) . . . . ?
C00K C00O C00T C012 138.7(3) . . . . ?
C00K C00O C00T C013 -38.4(4) . . . . ?
C00K C00O C016 C01M -2.1(4) . . . . ?
C00L C00R C010 C00B -177.9(3) . . . . ?
C00L C00R C010 C014 5.2(5) . . . . ?
C00L C00R C01W C02D -129.2(3) . . . . ?
C00L C00R C01W C02P 47.2(4) . . . . ?
C00L C00W C017 C027 1.3(5) . . . . ?
C00L C01I C028 C027 0.9(5) . . . . ?
C00M C00I C01M C016 -177.5(3) . . . . ?
C00M C00Q C00X C00P 0.3(5) . . . . ?
C00M C01S C01U C00P 0.1(5) . . . . ?
C00N C00B C00V C00Z -2.5(4) . . . . ?
C00N C00B C010 C00R 42.7(5) . . . . ?
C00N C00B C010 C014 -140.2(3) . . . . ?
C00O C00T C012 C01D 174.7(3) . . . . ?
C00O C00T C012 C021 -8.2(5) . . . . ?
C00O C016 C01M C00I 0.6(4) . . . . ?
C00P C00F C00J C00N 177.4(3) . . . . ?
C00P C00F C00Z C00V -177.7(3) . . . . ?
C00Q C00M C01S C01U 0.1(5) . . . . ?
C00R C00L C00W C017 179.5(3) . . . . ?
C00R C00L C01I C028 179.5(3) . . . . ?
C00R C01W C02D C02S 176.4(3) . . . . ?
C00R C01W C02P C02T -177.1(3) . . . . ?
C00T C00O C016 C01M 178.6(3) . . . . ?
C00T C012 C01D C01R 133.2(3) . . . . ?
C00T C012 C01D C02B -48.8(4) . . . . ?
C00T C012 C021 C02R 135.9(3) . . . . ?
C00T C012 C021 C02U -47.0(5) . . . . ?
C00V C00B C00N C00J 2.2(4) . . . . ?
C00V C00B C010 C00R -137.3(3) . . . . ?
C00V C00B C010 C014 39.8(4) . . . . ?
C00W C00L C00R C010 -133.5(3) . . . . ?
C00W C00L C00R C01W 43.3(4) . . . . ?
C00W C00L C01I C028 0.0(5) . . . . ?
C00W C017 C027 C028 -0.4(5) . . . . ?
C00X C00P C01U C01S -0.1(5) . . . . ?
C00Z C00F C00J C00N -1.3(4) . . . . ?
C00Z C00F C00P C00X -28.9(4) . . . . ?
C00Z C00F C00P C01U 149.7(3) . . . . ?
C010 C00B C00N C00J -177.8(3) . . . . ?
C010 C00B C00V C00Z 177.5(3) . . . . ?
C010 C00R C01W C02D 47.6(4) . . . . ?
C010 C00R C01W C02P -136.0(3) . . . . ?
C012 C01D C01R C02A 179.5(3) . . . . ?
C012 C01D C02B C02G -178.8(3) . . . . ?
C012 C021 C02R C030 177.9(3) . . . . ?
C012 C021 C02U C02Z -177.0(3) . . . . ?
C013 C00T C012 C01D -8.4(5) . . . . ?
C013 C00T C012 C021 168.6(3) . . . . ?
C016 C00O C00T C012 -42.1(5) . . . . ?
C016 C00O C00T C013 140.9(3) . . . . ?
C017 C027 C028 C01I -0.6(5) . . . . ?
C01D C012 C021 C02R -46.9(4) . . . . ?
C01D C012 C021 C02U 130.2(3) . . . . ?
C01D C01R C02A C02F -0.9(5) . . . . ?
C01D C02B C02G C02F -0.4(5) . . . . ?
C01I C00L C00R C010 47.0(4) . . . . ?
C01I C00L C00R C01W -136.2(3) . . . . ?
C01I C00L C00W C017 -1.0(4) . . . . ?
C01M C00I C00M C00Q 29.5(4) . . . . ?
C01M C00I C00M C01S -152.9(3) . . . . ?
C01R C01D C02B C02G -0.8(5) . . . . ?
C01R C02A C02F C02G -0.2(5) . . . . ?
C01S C00M C00Q C00X -0.3(5) . . . . ?
C01U C00P C00X C00Q -0.1(5) . . . . ?
C01W C00R C010 C00B 5.5(5) . . . . ?
C01W C00R C010 C014 -171.4(3) . . . . ?
C01W C02D C02S C02V 0.4(5) . . . . ?
C01W C02P C02T C02V 0.7(5) . . . . ?
C021 C012 C01D C01R -44.0(4) . . . . ?
C021 C012 C01D C02B 134.0(3) . . . . ?
C021 C02R C030 C02Y -1.0(5) . . . . ?
C021 C02U C02Z C02Y -0.6(6) . . . . ?
C02A C02F C02G C02B 0.9(5) . . . . ?
C02B C01D C01R C02A 1.4(4) . . . . ?
C02D C01W C02P C02T -0.6(5) . . . . ?
C02D C02S C02V C02T -0.3(5) . . . . ?
C02P C01W C02D C02S 0.0(5) . . . . ?
C02P C02T C02V C02S -0.2(5) . . . . ?
C02R C021 C02U C02Z 0.1(5) . . . . ?
C02U C021 C02R C030 0.7(5) . . . . ?
C02Z C02Y C030 C02R 0.5(6) . . . . ?
C030 C02Y C02Z C02U 0.4(6) . . . . ?
C00C C018 C01K C00D -178.2(3) . . . . ?
C00C C018 C01K C00H -2.0(5) . . . . ?
C00D C015 C01F C02K -1.1(5) . . . . ?
C00D C01T C029 C02K -1.4(5) . . . . ?
C00G C00Y C011 C01Y -178.8(3) . . . . ?
C00G C00Y C01X C01Z 179.4(3) . . . . ?
C00G C01H C01J C00C -0.2(5) . . . . ?
C00G C01L C01P C00C 1.1(5) . . . . ?
C00H C023 C02N C02L -1.3(5) . . . . ?
C00H C025 C02M C02L -0.5(5) . . . . ?
C00S C01B C01C C01O 56.9(4) . . . . ?
C00S C01B C01C C02J -123.6(3) . . . . ?
C00S C01E C026 C02E -0.1(5) . . . . ?
C00S C022 C02I C02E -0.1(5) . . . . ?
C00U C01N C01V C02C 176.3(3) . . . . ?
C00U C01N C024 C01G -176.1(3) . . . . ?
C00Y C00G C01H C01J 174.0(3) . . . . ?
C00Y C00G C01L C01P -174.4(3) . . . . ?
C00Y C011 C01Y C00U -0.1(5) . . . . ?
C00Y C01X C01Z C00U -1.1(4) . . . . ?
C011 C00Y C01X C01Z 0.7(4) . . . . ?
C015 C00D C01K C00H -41.4(4) . . . . ?
C015 C00D C01K C018 135.1(3) . . . . ?
C015 C00D C01T C029 0.1(5) . . . . ?
C015 C01F C02K C029 -0.2(5) . . . . ?
C018 C00C C01J C01H -173.0(3) . . . . ?
C018 C00C C01P C01L 172.5(3) . . . . ?
C019 C01B C01C C01O -124.4(3) . . . . ?
C019 C01B C01C C02J 55.1(4) . . . . ?
C019 C01Q C02C C01V -173.9(3) . . . . ?
C01A C018 C01K C00D -3.2(5) . . . . ?
C01A C018 C01K C00H 173.0(3) . . . . ?
C01B C00S C01E C026 179.9(3) . . . . ?
C01B C00S C022 C02I -179.8(3) . . . . ?
C01B C019 C01Q C01G -138.6(3) . . . . ?
C01B C019 C01Q C02C 39.8(5) . . . . ?
C01B C01C C01O C02O 177.5(3) . . . . ?
C01B C01C C02J C02H -178.7(3) . . . . ?
C01C C01O C02O C02Q 1.4(5) . . . . ?
C01E C00S C01B C019 -136.7(3) . . . . ?
C01E C00S C01B C01C 42.0(4) . . . . ?
C01E C00S C022 C02I 0.9(5) . . . . ?
C01E C026 C02E C02I 1.0(5) . . . . ?
C01G C01Q C02C C01V 4.6(5) . . . . ?
C01H C00G C00Y C011 -25.7(4) . . . . ?
C01H C00G C00Y C01X 155.7(3) . . . . ?
C01H C00G C01L C01P 3.6(4) . . . . ?
C01J C00C C018 C01A -37.2(4) . . . . ?
C01J C00C C018 C01K 138.1(3) . . . . ?
C01J C00C C01P C01L -5.4(4) . . . . ?
C01K C00D C015 C01F -179.9(3) . . . . ?
C01K C00D C01T C029 -178.8(3) . . . . ?
C01K C00H C023 C02N 178.9(3) . . . . ?
C01K C00H C025 C02M -178.0(3) . . . . ?
C01L C00G C00Y C011 152.2(3) . . . . ?
C01L C00G C00Y C01X -26.3(4) . . . . ?
C01L C00G C01H C01J -4.0(4) . . . . ?
C01N C00U C01Y C011 179.7(3) . . . . ?
C01N C00U C01Z C01X -179.1(3) . . . . ?
C01N C01V C02C C01Q -0.8(5) . . . . ?
C01O C01C C02J C02H 0.9(5) . . . . ?
C01O C02O C02Q C02H 0.3(5) . . . . ?
C01P C00C C018 C01A 144.9(3) . . . . ?
C01P C00C C018 C01K -39.8(5) . . . . ?
C01P C00C C01J C01H 5.0(4) . . . . ?
C01Q C019 C01B C00S -177.3(3) . . . . ?
C01Q C019 C01B C01C 4.1(5) . . . . ?
C01Q C01G C024 C01N 0.5(5) . . . . ?
C01T C00D C015 C01F 1.2(4) . . . . ?
C01T C00D C01K C00H 137.4(3) . . . . ?
C01T C00D C01K C018 -46.1(4) . . . . ?
C01T C029 C02K C01F 1.5(5) . . . . ?
C01V C01N C024 C01G 3.3(5) . . . . ?
C01X C00Y C011 C01Y -0.1(4) . . . . ?
C01Y C00U C01N C01V 25.3(4) . . . . ?
C01Y C00U C01N C024 -155.4(3) . . . . ?
C01Y C00U C01Z C01X 0.8(4) . . . . ?
C01Z C00U C01N C01V -154.8(3) . . . . ?
C01Z C00U C01N C024 24.5(4) . . . . ?
C01Z C00U C01Y C011 -0.2(4) . . . . ?
C020 C019 C01B C00S 6.8(5) . . . . ?
C020 C019 C01B C01C -171.8(3) . . . . ?
C020 C019 C01Q C01G 37.5(4) . . . . ?
C020 C019 C01Q C02C -144.1(3) . . . . ?
C022 C00S C01B C019 44.0(5) . . . . ?
C022 C00S C01B C01C -137.3(3) . . . . ?
C022 C00S C01E C026 -0.8(4) . . . . ?
C023 C00H C01K C00D -58.9(4) . . . . ?
C023 C00H C01K C018 124.5(3) . . . . ?
C023 C00H C025 C02M -0.6(5) . . . . ?
C024 C01G C01Q C019 174.1(3) . . . . ?
C024 C01G C01Q C02C -4.5(5) . . . . ?
C024 C01N C01V C02C -3.1(5) . . . . ?
C025 C00H C01K C00D 118.5(3) . . . . ?
C025 C00H C01K C018 -58.1(4) . . . . ?
C025 C00H C023 C02N 1.5(5) . . . . ?
C026 C02E C02I C022 -0.8(5) . . . . ?
C02J C01C C01O C02O -2.0(5) . . . . ?
C02J C02H C02Q C02O -1.4(5) . . . . ?
C02M C02L C02N C023 0.1(5) . . . . ?
C02N C02L C02M C025 0.7(5) . . . . ?
C02Q C02H C02J C01C 0.8(5) . . . . ?

_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_cu_25071172138r
_database_code_depnum_ccdc_archive 'CCDC 2488767'
loop_
_audit_author_name
_audit_author_address
'Menghao Li'
;Jilin University
China
;
_audit_update_record             
;
2025-09-24 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_audit_creation_date             2025-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C85 H72 N2 O8, 2(C2 H6 O1)'
_chemical_formula_sum            'C90 H86 Cl2 N2 O10'
_chemical_formula_weight         1426.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   45.8525(9)
_cell_length_b                   13.1186(3)
_cell_length_c                   33.5659(7)
_cell_angle_alpha                90
_cell_angle_beta                 132.1990(10)
_cell_angle_gamma                90
_cell_volume                     14957.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      63.609
_cell_measurement_theta_min      2.642
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.8652.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6032
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            63013
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        63.746
_diffrn_reflns_theta_max         63.746
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10888
_reflns_number_total             11837
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         11837
_refine_ls_number_restraints     2424
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.113
_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)+(0.1334P)²+47.1022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2316
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9-C87
 1.42 with sigma of 0.02
 C91-C92
 1.51 with sigma of 0.02
 O11-C91
 1.42 with sigma of 0.02
 O10-C89
 1.42 with sigma of 0.02
 C87-C88
 1.51 with sigma of 0.02
 C89-C90
 1.51 with sigma of 0.02
 C88-C87
 1.54 with sigma of 0.01
 O9-C88
 2.3 with sigma of 0.01
 O11-C92
 2.37 with sigma of 0.04
 O10-C90
 2.37 with sigma of 0.04
 O9-C88
 2.37 with sigma of 0.04
 O11-C92 \\sim O12-C94
 with sigma of 0.04
 O11-C91 \\sim O12-C93
 with sigma of 0.02
 C91-C92 \\sim C93-C94
 with sigma of 0.02
3. Rigid bond restraints
 C93, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O11 \\sim C91 \\sim C92: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3.8A
O10 \\sim C89 \\sim C90: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O9 \\sim C87 \\sim C88: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C4 \\sim Cl1 \\sim Cl2: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl2 \\sim Cl1 \\sim C4: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C93) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 O11, C91, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10, C89, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, C87, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O9(0.7) H9(0.7) C87(0.7) H87A(0.7) H87B(0.7) C88(0.7) H88A(0.7)
 H88B(0.7) H88C(0.7) O10(0.7) H10(0.7) C89(0.7) H89A(0.7) H89B(0.7) C90(0.7)
 H90A(0.7) H90B(0.7) H90C(0.7) O11(0.3) H11(0.3) C91(0.3) H91A(0.3) H91B(0.3)
 C92(0.3) H92A(0.3) H92B(0.3) H92C(0.3) C93(0.3) H93A(0.3) H93B(0.3) O12(0.3)
 H12A(0.3) C94(0.3) H94A(0.3) H94B(0.3) H94C(0.3)
7.a Riding coordinates:
 O10(H10), O11(H11), C92(H92A,H92B,H92C), O12(H12A)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C17(H17A,H17B), C22(H22A,H22B), C46(H46A,H46B), C55(H55A,H55B),
 C63(H63A,H63B), C87(H87A,H87B), C89(H89A,H89B), C91(H91A,H91B), C93(H93A,H93B)
7.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15), C19(H19), C24(H24),
 C28(H28), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C48(H48), C52(H52), C57(H57), C60(H60),
 C65(H65), C66(H66), C68(H68), C69(H69), C73(H73), C74(H74), C75(H75), C76(H76),
  C77(H77), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C86(H86)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C62(H62A,H62B,
 H62C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C94(H94A,H94B,H94C)
7.e Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.77251(7) 0.61676(17) 0.70809(10) 0.1347(7) Uani 1 1 d . U . A 1
Cl2 Cl 0.80897(4) 0.42827(10) 0.71541(5) 0.0787(4) Uani 1 1 d . U . A 1
O1 O 0.92367(8) 0.4654(2) 0.78528(10) 0.0551(7) Uani 1 1 d . . . . .
O2 O 0.86884(8) 0.84331(19) 0.78130(10) 0.0527(6) Uani 1 1 d . . . . .
O3 O 0.86032(7) 0.6823(2) 0.62098(10) 0.0512(6) Uani 1 1 d . . . . .
O4 O 0.75293(7) 0.34409(19) 0.77687(9) 0.0468(6) Uani 1 1 d . . . . .
O5 O 0.73825(7) 0.14647(17) 0.61872(9) 0.0423(5) Uani 1 1 d . . . . .
C1 C 0.84291(12) 0.5811(3) 0.87399(18) 0.0605(10) Uani 1 1 d . U . . .
H1A H 0.817806 0.569141 0.837340 0.091 Uiso 1 1 calc R U . . .
H1B H 0.845729 0.653941 0.882358 0.091 Uiso 1 1 calc R U . . .
H1C H 0.843481 0.542422 0.899486 0.091 Uiso 1 1 calc R U . . .
O6 O 0.87100(7) 0.16272(18) 0.80967(11) 0.0469(6) Uani 1 1 d . . . . .
C2 C 0.71206(15) 0.8109(5) 0.5894(2) 0.0813(15) Uani 1 1 d . U . . .
H2A H 0.684590 0.812089 0.573087 0.122 Uiso 1 1 calc R U . . .
H2B H 0.720244 0.879946 0.589434 0.122 Uiso 1 1 calc R U . . .
H2C H 0.728854 0.785901 0.626424 0.122 Uiso 1 1 calc R U . . .
C3 C 0.66626(8) 0.4690(2) 0.53742(11) 0.0281(6) Uani 1 1 d . U . . .
N1 N 0.53347(9) 0.5299(3) 0.58646(14) 0.0534(8) Uani 1 1 d . . . . .
C4 C 0.7884(2) 0.5390(5) 0.6822(3) 0.0961(10) Uani 1 1 d . U . A 1
H4A H 0.765459 0.523981 0.643895 0.115 Uiso 1 1 calc R U . A 1
H4B H 0.807691 0.577676 0.683828 0.115 Uiso 1 1 calc R U . A 1
C5 C 0.43465(10) 0.8347(3) 0.49576(15) 0.0465(8) Uani 1 1 d . U . . .
H5 H 0.414844 0.862182 0.494432 0.056 Uiso 1 1 calc R U . . .
C6 C 0.46480(10) 0.8964(3) 0.50999(14) 0.0432(7) Uani 1 1 d . U . . .
H6 H 0.465732 0.966086 0.518468 0.052 Uiso 1 1 calc R U . . .
C7 C 0.49323(9) 0.8571(2) 0.51185(12) 0.0350(6) Uani 1 1 d . U . . .
H7 H 0.513486 0.900501 0.520789 0.042 Uiso 1 1 calc R U . . .
C8 C 0.49315(8) 0.7540(2) 0.50085(12) 0.0328(6) Uani 1 1 d . U . . .
C9 C 0.52503(8) 0.7134(2) 0.50425(12) 0.0319(6) Uani 1 1 d . U . . .
C10 C 0.54441(8) 0.6256(2) 0.53034(12) 0.0316(6) Uani 1 1 d . U . . .
C11 C 0.57478(8) 0.5784(2) 0.53181(12) 0.0295(6) Uani 1 1 d . U . . .
C12 C 0.61145(8) 0.5523(2) 0.58026(12) 0.0304(6) Uani 1 1 d . U . . .
H12 H 0.616659 0.559756 0.612694 0.037 Uiso 1 1 calc R U . . .
C13 C 0.64063(8) 0.5154(2) 0.58215(12) 0.0310(6) Uani 1 1 d . U . . .
H13 H 0.665706 0.499189 0.615975 0.037 Uiso 1 1 calc R U . . .
C14 C 0.63402(8) 0.5015(2) 0.53567(12) 0.0293(6) Uani 1 1 d . U . . .
C15 C 0.67616(8) 0.5364(2) 0.51590(11) 0.0312(6) Uani 1 1 d . U . . .
H15 H 0.661029 0.596962 0.499376 0.037 Uiso 1 1 calc R U . . .
C16 C 0.70660(9) 0.5207(2) 0.51713(12) 0.0317(6) Uani 1 1 d . U . . .
C17 C 0.71751(9) 0.6065(2) 0.49843(13) 0.0363(7) Uani 1 1 d . U . . .
H17A H 0.722481 0.577571 0.476219 0.044 Uiso 1 1 calc R U . . .
H17B H 0.695205 0.654743 0.475806 0.044 Uiso 1 1 calc R U . . .
C18 C 0.75378(9) 0.6631(2) 0.54577(12) 0.0342(6) Uani 1 1 d . U . . .
C19 C 0.78992(9) 0.6475(2) 0.56037(13) 0.0367(6) Uani 1 1 d . U . . .
H19 H 0.791270 0.604514 0.538867 0.044 Uiso 1 1 calc R U . . .
C20 C 0.82378(10) 0.6930(2) 0.60537(13) 0.0385(7) Uani 1 1 d . U . . .
C21 C 0.82313(10) 0.7524(2) 0.63978(14) 0.0405(7) Uani 1 1 d . U . . .
C22 C 0.86005(11) 0.7943(3) 0.69219(14) 0.0457(8) Uani 1 1 d . U . . .
H22A H 0.853874 0.859738 0.699789 0.055 Uiso 1 1 calc R U . . .
H22B H 0.879523 0.808185 0.688795 0.055 Uiso 1 1 calc R U . . .
C23 C 0.87825(10) 0.7218(3) 0.73928(14) 0.0421(7) Uani 1 1 d . U . . .
C24 C 0.89204(10) 0.6265(3) 0.74005(14) 0.0445(7) Uani 1 1 d . U . . .
H24 H 0.890063 0.607399 0.711009 0.053 Uiso 1 1 calc R U . . .
C25 C 0.90854(10) 0.5591(3) 0.78213(14) 0.0427(7) Uani 1 1 d . U . . .
C26 C 0.90840(18) 0.4200(4) 0.7374(2) 0.0876(16) Uani 1 1 d . U . . .
H26A H 0.879624 0.425434 0.711385 0.131 Uiso 1 1 calc R U . . .
H26B H 0.916010 0.347982 0.743799 0.131 Uiso 1 1 calc R U . . .
H26C H 0.918728 0.454510 0.723224 0.131 Uiso 1 1 calc R U . . .
C27 C 0.91217(9) 0.5842(3) 0.82556(13) 0.0384(7) Uani 1 1 d . U . . .
C28 C 0.89873(9) 0.6797(3) 0.82499(13) 0.0399(7) Uani 1 1 d . U . . .
H28 H 0.900965 0.699109 0.854213 0.048 Uiso 1 1 calc R U . . .
C29 C 0.88215(10) 0.7474(3) 0.78284(14) 0.0414(7) Uani 1 1 d . U . . .
C30 C 0.87950(15) 0.8787(3) 0.82979(18) 0.0669(12) Uani 1 1 d . U . . .
H30A H 0.870440 0.949108 0.824886 0.100 Uiso 1 1 calc R U . . .
H30B H 0.908178 0.876089 0.859082 0.100 Uiso 1 1 calc R U . . .
H30C H 0.867184 0.835275 0.838720 0.100 Uiso 1 1 calc R U . . .
C31 C 0.86148(12) 0.6294(4) 0.58545(18) 0.0597(10) Uani 1 1 d . U . . .
H31A H 0.842707 0.660321 0.549624 0.090 Uiso 1 1 calc R U . . .
H31B H 0.854466 0.557862 0.583392 0.090 Uiso 1 1 calc R U . . .
H31C H 0.888080 0.633467 0.598650 0.090 Uiso 1 1 calc R U . . .
C32 C 0.72777(9) 0.4292(2) 0.53990(12) 0.0304(6) Uani 1 1 d . U . . .
C33 C 0.71785(8) 0.3610(2) 0.56062(12) 0.0310(6) Uani 1 1 d . U . . .
H33 H 0.732364 0.299243 0.575751 0.037 Uiso 1 1 calc R U . . .
C34 C 0.68755(8) 0.3778(2) 0.56054(11) 0.0289(6) Uani 1 1 d . U . . .
C35 C 0.56754(9) 0.5633(2) 0.48467(13) 0.0364(7) Uani 1 1 d . U . . .
H35 H 0.542333 0.578486 0.450817 0.044 Uiso 1 1 calc R U . . .
C36 C 0.59701(9) 0.5260(2) 0.48706(12) 0.0354(7) Uani 1 1 d . U . . .
H36 H 0.591724 0.517154 0.454631 0.042 Uiso 1 1 calc R U . . .
C37 C 0.53586(9) 0.7766(2) 0.47920(13) 0.0339(6) Uani 1 1 d . U . . .
C38 C 0.57451(10) 0.8106(3) 0.50997(15) 0.0420(7) Uani 1 1 d . U . . .
H38 H 0.593872 0.793365 0.547011 0.050 Uiso 1 1 calc R U . . .
C39 C 0.58468(11) 0.8693(3) 0.48681(17) 0.0523(9) Uani 1 1 d . U . . .
H39 H 0.611000 0.892483 0.507920 0.063 Uiso 1 1 calc R U . . .
C40 C 0.55686(12) 0.8940(3) 0.43337(18) 0.0565(9) Uani 1 1 d . U . . .
H40 H 0.564051 0.933243 0.417317 0.068 Uiso 1 1 calc R U . . .
C41 C 0.51822(12) 0.8620(3) 0.40261(17) 0.0553(9) Uani 1 1 d . U . . .
H41 H 0.498933 0.879926 0.365650 0.066 Uiso 1 1 calc R U . . .
C42 C 0.50781(10) 0.8041(3) 0.42568(14) 0.0428(7) Uani 1 1 d . U . . .
H42 H 0.481256 0.783040 0.404703 0.051 Uiso 1 1 calc R U . . .
C43 C 0.43314(9) 0.7318(3) 0.48325(15) 0.0459(8) Uani 1 1 d . U . . .
H43 H 0.412173 0.689502 0.472818 0.055 Uiso 1 1 calc R U . . .
C44 C 0.46270(9) 0.6926(3) 0.48634(14) 0.0409(7) Uani 1 1 d . U . . .
H44 H 0.462079 0.622695 0.478397 0.049 Uiso 1 1 calc R U . . .
C45 C 0.53747(9) 0.5737(2) 0.56124(13) 0.0370(7) Uani 1 1 d . U . . .
C46 C 0.67942(8) 0.2950(2) 0.58331(12) 0.0322(6) Uani 1 1 d . U . . .
H46A H 0.671545 0.232329 0.561691 0.039 Uiso 1 1 calc R U . . .
H46B H 0.656854 0.316269 0.579306 0.039 Uiso 1 1 calc R U . . .
C47 C 0.71384(8) 0.2695(2) 0.64204(12) 0.0303(6) Uani 1 1 d . U . . .
C48 C 0.71730(9) 0.3177(2) 0.68202(13) 0.0339(6) Uani 1 1 d . U . . .
H48 H 0.697748 0.365588 0.671800 0.041 Uiso 1 1 calc R U . . .
C49 C 0.74832(9) 0.2982(2) 0.73627(13) 0.0344(6) Uani 1 1 d . U . . .
C50 C 0.73147(18) 0.4306(5) 0.7653(2) 0.0941(19) Uani 1 1 d . U . . .
H50A H 0.731123 0.474748 0.741432 0.141 Uiso 1 1 calc R U . . .
H50B H 0.743551 0.467168 0.798729 0.141 Uiso 1 1 calc R U . . .
H50C H 0.704447 0.411563 0.747524 0.141 Uiso 1 1 calc R U . . .
C51 C 0.77719(9) 0.2271(2) 0.75219(12) 0.0335(6) Uani 1 1 d . U . . .
C52 C 0.77377(9) 0.1785(2) 0.71284(13) 0.0339(6) Uani 1 1 d . U . . .
H52 H 0.793199 0.130098 0.723177 0.041 Uiso 1 1 calc R U . . .
C53 C 0.74271(9) 0.1982(2) 0.65837(12) 0.0318(6) Uani 1 1 d . U . . .
C54 C 0.77223(13) 0.0914(4) 0.63596(17) 0.0649(12) Uani 1 1 d . U . . .
H54A H 0.766902 0.063788 0.604479 0.097 Uiso 1 1 calc R U . . .
H54B H 0.778040 0.035345 0.659671 0.097 Uiso 1 1 calc R U . . .
H54C H 0.794875 0.137566 0.655451 0.097 Uiso 1 1 calc R U . . .
C55 C 0.81257(9) 0.2082(2) 0.81131(12) 0.0368(7) Uani 1 1 d . U . . .
H55A H 0.804875 0.216742 0.832495 0.044 Uiso 1 1 calc R U . . .
H55B H 0.822024 0.137403 0.816298 0.044 Uiso 1 1 calc R U . . .
C56 C 0.84521(9) 0.2823(2) 0.83108(12) 0.0350(6) Uani 1 1 d . U . . .
C57 C 0.84593(9) 0.3793(3) 0.84893(12) 0.0368(7) Uani 1 1 d . U . . .
H57 H 0.827477 0.395626 0.852282 0.044 Uiso 1 1 calc R U . . .
C58 C 0.87289(9) 0.4516(3) 0.86176(13) 0.0388(7) Uani 1 1 d . U . . .
O7 O 0.87441(7) 0.5488(2) 0.87801(10) 0.0497(6) Uani 1 1 d . . . . .
C59 C 0.90102(9) 0.4291(3) 0.85829(12) 0.0371(7) Uani 1 1 d . U . . .
C60 C 0.90093(9) 0.3325(3) 0.84214(13) 0.0386(7) Uani 1 1 d . U . . .
H60 H 0.920326 0.314970 0.840727 0.046 Uiso 1 1 calc R U . . .
C61 C 0.87313(9) 0.2596(2) 0.82781(13) 0.0378(7) Uani 1 1 d . U . . .
C62 C 0.88935(13) 0.1467(3) 0.78917(19) 0.0579(10) Uani 1 1 d . U . . .
H62A H 0.882173 0.202008 0.764351 0.087 Uiso 1 1 calc R U . . .
H62B H 0.880601 0.081451 0.770019 0.087 Uiso 1 1 calc R U . . .
H62C H 0.917992 0.145548 0.818950 0.087 Uiso 1 1 calc R U . . .
C63 C 0.92983(9) 0.5097(3) 0.87106(13) 0.0406(7) Uani 1 1 d . U . . .
H63A H 0.939470 0.547774 0.903436 0.049 Uiso 1 1 calc R U . . .
H63B H 0.952748 0.475977 0.879531 0.049 Uiso 1 1 calc R U . . .
C64 C 0.76188(9) 0.4004(2) 0.54543(12) 0.0326(6) Uani 1 1 d . U . . .
C65 C 0.79741(9) 0.3733(2) 0.59543(13) 0.0366(7) Uani 1 1 d . U . . .
H65 H 0.799627 0.373580 0.625681 0.044 Uiso 1 1 calc R U . . .
C66 C 0.82959(9) 0.3459(3) 0.60232(13) 0.0385(7) Uani 1 1 d . U . . .
H66 H 0.853476 0.327612 0.637118 0.046 Uiso 1 1 calc R U . . .
C67 C 0.82767(9) 0.3446(2) 0.55947(13) 0.0350(6) Uani 1 1 d . U . . .
C68 C 0.79177(9) 0.3684(3) 0.50857(13) 0.0379(7) Uani 1 1 d . U . . .
H68 H 0.789495 0.366215 0.478285 0.045 Uiso 1 1 calc R U . . .
C69 C 0.75934(9) 0.3953(3) 0.50172(13) 0.0372(7) Uani 1 1 d . U . . .
H69 H 0.735056 0.410354 0.466704 0.045 Uiso 1 1 calc R U . . .
C70 C 0.86362(9) 0.3270(2) 0.56761(13) 0.0362(6) Uani 1 1 d . U . . .
C71 C 0.89431(9) 0.2649(3) 0.60381(13) 0.0377(6) Uani 1 1 d . U . . .
C72 C 0.89448(9) 0.1878(2) 0.63642(14) 0.0388(7) Uani 1 1 d . U . . .
C73 C 0.86388(11) 0.1185(3) 0.61230(15) 0.0460(8) Uani 1 1 d . U . . .
H73 H 0.842142 0.120779 0.574566 0.055 Uiso 1 1 calc R U . . .
C74 C 0.86512(12) 0.0456(3) 0.64353(17) 0.0569(9) Uani 1 1 d . U . . .
H74 H 0.844117 -0.001562 0.627210 0.068 Uiso 1 1 calc R U . . .
C75 C 0.89695(13) 0.0420(3) 0.69831(17) 0.0581(9) Uani 1 1 d . U . . .
H75 H 0.897789 -0.008101 0.719487 0.070 Uiso 1 1 calc R U . . .
C76 C 0.92746(12) 0.1104(3) 0.72250(17) 0.0545(9) Uani 1 1 d . U . . .
H76 H 0.949063 0.108278 0.760273 0.065 Uiso 1 1 calc R U . . .
C77 C 0.92645(10) 0.1819(3) 0.69161(15) 0.0456(8) Uani 1 1 d . U . . .
H77 H 0.947856 0.227875 0.708150 0.055 Uiso 1 1 calc R U . . .
C78 C 0.93130(9) 0.2685(3) 0.61399(15) 0.0433(7) Uani 1 1 d . U . . .
C79 C 0.95231(11) 0.3578(3) 0.62848(18) 0.0615(10) Uani 1 1 d . U . . .
H79 H 0.942805 0.419285 0.631181 0.074 Uiso 1 1 calc R U . . .
C80 C 0.98712(12) 0.3579(4) 0.6391(2) 0.0792(13) Uani 1 1 d . U . . .
H80 H 1.001712 0.419315 0.649718 0.095 Uiso 1 1 calc R U . . .
C81 C 1.00046(12) 0.2711(4) 0.6344(2) 0.0742(12) Uani 1 1 d . U . . .
H81 H 1.024007 0.272627 0.640753 0.089 Uiso 1 1 calc R U . . .
C82 C 0.98091(13) 0.1820(4) 0.62081(19) 0.0692(11) Uani 1 1 d . U . . .
H82 H 0.990643 0.121534 0.617650 0.083 Uiso 1 1 calc R U . . .
C83 C 0.94630(11) 0.1795(3) 0.61148(17) 0.0556(9) Uani 1 1 d . U . . .
H83 H 0.932996 0.116653 0.603395 0.067 Uiso 1 1 calc R U . . .
C84 C 0.86438(9) 0.3897(3) 0.53282(14) 0.0392(7) Uani 1 1 d . U . . .
N2 N 0.86248(9) 0.4400(3) 0.50316(13) 0.0506(7) Uani 1 1 d . . . . .
C85 C 0.75254(10) 0.7282(3) 0.57760(14) 0.0403(7) Uani 1 1 d . U . . .
O8 O 0.71567(7) 0.7452(2) 0.55916(11) 0.0515(6) Uani 1 1 d . . . . .
C86 C 0.78687(11) 0.7705(3) 0.62376(14) 0.0417(7) Uani 1 1 d . U . . .
H86 H 0.785489 0.813588 0.645212 0.050 Uiso 1 1 calc R U . . .
O9 O 0.96774(13) 0.9101(3) 0.83044(14) 0.0663(12) Uani 0.7 1 d D U P B -1
H9 H 0.977426 0.968892 0.841066 0.099 Uiso 0.7 1 calc R U P B -1
C87 C 0.9827(4) 0.8606(9) 0.8091(5) 0.156(5) Uani 0.7 1 d D U P B -1
H87A H 0.963413 0.865528 0.769334 0.188 Uiso 0.7 1 calc R U P B -1
H87B H 0.987971 0.787732 0.819348 0.188 Uiso 0.7 1 calc R U P B -1
C88 C 1.0197(4) 0.9147(14) 0.8325(7) 0.189(6) Uani 0.7 1 d D U P B -1
H88A H 1.041162 0.865232 0.849835 0.283 Uiso 0.7 1 calc R U P B -1
H88B H 1.026052 0.964182 0.859290 0.283 Uiso 0.7 1 calc R U P B -1
H88C H 1.016238 0.950397 0.803965 0.283 Uiso 0.7 1 calc R U P B -1
O10 O 0.5289(4) 0.6059(13) 0.3261(5) 0.210(7) Uani 0.7 1 d D U P C -2
H10 H 0.514603 0.628510 0.294584 0.315 Uiso 0.7 1 d R U P C -2
C89 C 0.5678(3) 0.6207(8) 0.3528(4) 0.107(3) Uani 0.7 1 d D U P C -2
H89A H 0.579506 0.560755 0.350082 0.129 Uiso 0.7 1 calc R U P C -2
H89B H 0.583527 0.637989 0.391147 0.129 Uiso 0.7 1 calc R U P C -2
C90 C 0.5638(5) 0.7073(12) 0.3223(7) 0.189(6) Uani 0.7 1 d D U P C -2
H90A H 0.559026 0.682654 0.290723 0.284 Uiso 0.7 1 calc R U P C -2
H90B H 0.588124 0.747684 0.344992 0.284 Uiso 0.7 1 calc R U P C -2
H90C H 0.541711 0.749916 0.310544 0.284 Uiso 0.7 1 calc R U P C -2
O11 O 0.9630(5) 0.607(2) 0.7046(6) 0.141(9) Uani 0.3 1 d D U P D -2
H11 H 0.950992 0.551258 0.692567 0.211 Uiso 0.3 1 d R U P D -2
C91 C 0.9931(7) 0.602(2) 0.7602(8) 0.126(7) Uani 0.3 1 d D U P D -2
H91A H 0.981001 0.585308 0.775019 0.151 Uiso 0.3 1 calc R U P D -2
H91B H 1.004470 0.671251 0.773026 0.151 Uiso 0.3 1 calc R U P D -2
C92 C 1.0276(7) 0.528(2) 0.7855(9) 0.108(6) Uani 0.3 1 d D U P D -2
H92A H 1.030226 0.538940 0.761680 0.162 Uiso 0.3 1 d R U P D -2
H92B H 1.025119 0.447982 0.788342 0.162 Uiso 0.3 1 d R U P D -2
H92C H 1.049199 0.548123 0.822583 0.162 Uiso 0.3 1 d R U P D -2
C93 C 0.9721(7) 0.601(2) 0.7001(10) 0.092(4) Uani 0.3 1 d D U P E -1
H93A H 0.975532 0.656741 0.683521 0.110 Uiso 0.3 1 calc R U P E -1
H93B H 0.951000 0.555469 0.671168 0.110 Uiso 0.3 1 calc R U P E -1
O12 O 0.9620(6) 0.641(2) 0.7268(12) 0.166(8) Uani 0.3 1 d D U P E -1
H12A H 0.949136 0.695614 0.711934 0.248 Uiso 0.3 1 d R U P E -1
C94 C 1.0114(7) 0.541(2) 0.7407(11) 0.122(7) Uani 0.3 1 d D U P E -1
H94A H 1.018635 0.510618 0.721727 0.183 Uiso 0.3 1 calc R U P E -1
H94B H 1.007824 0.486345 0.757232 0.183 Uiso 0.3 1 calc R U P E -1
H94C H 1.032264 0.586867 0.768799 0.183 Uiso 0.3 1 calc R U P E -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
Cl1 C4 1.782(6) . ?
Cl2 C4 1.682(6) . ?
O1 C25 1.381(4) . ?
O1 C26 1.383(5) . ?
O2 C29 1.384(4) . ?
O2 C30 1.427(5) . ?
O3 C20 1.387(4) . ?
O3 C31 1.411(5) . ?
O4 C49 1.370(4) . ?
O4 C50 1.377(5) . ?
O5 C53 1.381(4) . ?
O5 C54 1.440(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O7 1.422(4) . ?
O6 C61 1.385(4) . ?
O6 C62 1.415(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 O8 1.423(5) . ?
C3 C14 1.502(4) . ?
C3 C15 1.396(4) . ?
C3 C34 1.403(4) . ?
N1 C45 1.136(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C5 C43 1.402(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(5) . ?
C8 C9 1.487(4) . ?
C8 C44 1.386(5) . ?
C9 C10 1.355(4) . ?
C9 C37 1.484(4) . ?
C10 C11 1.494(4) . ?
C10 C45 1.444(5) . ?
C11 C12 1.384(4) . ?
C11 C35 1.396(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 C36 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 C17 1.527(4) . ?
C16 C32 1.404(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.514(5) . ?
C18 C19 1.392(4) . ?
C18 C85 1.399(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C20 C21 1.409(5) . ?
C21 C22 1.504(5) . ?
C21 C86 1.382(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(5) . ?
C23 C24 1.393(5) . ?
C23 C29 1.390(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(5) . ?
C25 C27 1.392(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.391(5) . ?
C27 C63 1.510(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.384(4) . ?
C32 C64 1.494(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.405(4) . ?
C34 C46 1.512(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(5) . ?
C37 C42 1.381(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.519(4) . ?
C47 C48 1.393(4) . ?
C47 C53 1.398(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(5) . ?
C49 C51 1.399(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.377(5) . ?
C51 C55 1.519(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.514(4) . ?
C56 C57 1.397(5) . ?
C56 C61 1.388(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(5) . ?
C58 O7 1.370(4) . ?
C58 C59 1.403(5) . ?
C59 C60 1.377(5) . ?
C59 C63 1.513(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.387(5) . ?
C64 C69 1.393(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(5) . ?
C67 C68 1.396(5) . ?
C67 C70 1.497(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.351(5) . ?
C70 C84 1.447(5) . ?
C71 C72 1.486(5) . ?
C71 C78 1.489(4) . ?
C72 C73 1.388(5) . ?
C72 C77 1.392(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.391(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.381(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.377(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.376(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.380(5) . ?
C78 C83 1.387(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.382(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.352(8) . ?
C81 H81 0.9500 . ?
C81 C82 1.352(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.396(6) . ?
C83 H83 0.9500 . ?
C84 N2 1.148(5) . ?
C85 O8 1.373(4) . ?
C85 C86 1.382(5) . ?
C86 H86 0.9500 . ?
O9 H9 0.8400 . ?
O9 C87 1.437(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.486(9) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O10 H10 0.8400 . ?
O10 C89 1.369(13) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.458(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O11 H11 0.8400 . ?
O11 C91 1.390(16) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.537(15) . ?
C92 H92A 0.8963 . ?
C92 H92B 1.0628 . ?
C92 H92C 0.9738 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 O12 1.36(2) . ?
C93 C94 1.56(2) . ?
O12 H12A 0.8400 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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
C25 O1 C26 117.2(3) . . ?
C29 O2 C30 116.7(3) . . ?
C20 O3 C31 116.9(3) . . ?
C49 O4 C50 118.6(3) . . ?
C53 O5 C54 116.1(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O7 C1 H1A 109.5 . . ?
O7 C1 H1B 109.5 . . ?
O7 C1 H1C 109.5 . . ?
C61 O6 C62 117.4(3) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O8 C2 H2A 109.5 . . ?
O8 C2 H2B 109.5 . . ?
O8 C2 H2C 109.5 . . ?
C15 C3 C14 117.0(3) . . ?
C15 C3 C34 118.7(3) . . ?
C34 C3 C14 124.4(3) . . ?
Cl1 C4 H4A 108.8 . . ?
Cl1 C4 H4B 108.8 . . ?
Cl2 C4 Cl1 113.7(3) . . ?
Cl2 C4 H4A 108.8 . . ?
Cl2 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C43 120.3(3) . . ?
C43 C5 H5 119.8 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 119.8(3) . . ?
C44 C8 C7 118.5(3) . . ?
C44 C8 C9 121.6(3) . . ?
C10 C9 C8 122.6(3) . . ?
C10 C9 C37 121.1(3) . . ?
C37 C9 C8 116.2(3) . . ?
C9 C10 C11 124.5(3) . . ?
C9 C10 C45 120.0(3) . . ?
C45 C10 C11 115.5(3) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 C35 118.2(3) . . ?
C35 C11 C10 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C3 121.9(3) . . ?
C13 C14 C36 117.6(3) . . ?
C36 C14 C3 120.4(3) . . ?
C3 C15 H15 117.9 . . ?
C16 C15 C3 124.2(3) . . ?
C16 C15 H15 117.9 . . ?
C15 C16 C17 118.7(3) . . ?
C15 C16 C32 117.3(3) . . ?
C32 C16 C17 123.8(3) . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.2(2) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 C85 118.1(3) . . ?
C85 C18 C17 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
O3 C20 C21 115.6(3) . . ?
C19 C20 O3 123.8(3) . . ?
C19 C20 C21 120.6(3) . . ?
C20 C21 C22 122.3(3) . . ?
C86 C21 C20 117.3(3) . . ?
C86 C21 C22 120.5(3) . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 112.8(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C24 C23 C22 120.3(3) . . ?
C29 C23 C22 122.2(3) . . ?
C29 C23 C24 117.5(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
O1 C25 C24 123.3(3) . . ?
O1 C25 C27 115.5(3) . . ?
C24 C25 C27 121.1(3) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C63 120.8(3) . . ?
C28 C27 C25 117.3(3) . . ?
C28 C27 C63 121.9(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.7(3) . . ?
C29 C28 H28 119.2 . . ?
O2 C29 C23 116.0(3) . . ?
O2 C29 C28 123.1(3) . . ?
C28 C29 C23 120.9(3) . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C32 C64 124.6(3) . . ?
C33 C32 C16 119.1(3) . . ?
C33 C32 C64 116.3(3) . . ?
C32 C33 H33 118.1 . . ?
C32 C33 C34 123.8(3) . . ?
C34 C33 H33 118.1 . . ?
C3 C34 C33 117.0(3) . . ?
C3 C34 C46 125.2(3) . . ?
C33 C34 C46 117.7(3) . . ?
C11 C35 H35 119.9 . . ?
C36 C35 C11 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C14 C36 H36 119.2 . . ?
C35 C36 C14 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C9 120.1(3) . . ?
C42 C37 C9 120.6(3) . . ?
C42 C37 C38 119.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C5 C43 H43 120.5 . . ?
C44 C43 C5 119.0(3) . . ?
C44 C43 H43 120.5 . . ?
C8 C44 C43 120.9(3) . . ?
C8 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
N1 C45 C10 176.7(3) . . ?
C34 C46 H46A 108.6 . . ?
C34 C46 H46B 108.6 . . ?
C34 C46 C47 114.8(2) . . ?
H46A C46 H46B 107.5 . . ?
C47 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 C53 117.5(3) . . ?
C53 C47 C46 122.7(3) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.2(3) . . ?
C49 C48 H48 118.9 . . ?
O4 C49 C48 124.2(3) . . ?
O4 C49 C51 116.0(3) . . ?
C48 C49 C51 119.8(3) . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 C55 121.0(3) . . ?
C52 C51 C49 118.2(3) . . ?
C52 C51 C55 120.7(3) . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 122.1(3) . . ?
C53 C52 H52 119.0 . . ?
O5 C53 C47 117.6(3) . . ?
O5 C53 C52 122.2(3) . . ?
C52 C53 C47 120.2(3) . . ?
O5 C54 H54A 109.5 . . ?
O5 C54 H54B 109.5 . . ?
O5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.7 . . ?
C51 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 C51 110.0(2) . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C57 C56 C55 120.3(3) . . ?
C61 C56 C55 121.4(3) . . ?
C61 C56 C57 118.1(3) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.3(3) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C59 120.7(3) . . ?
O7 C58 C57 124.1(3) . . ?
O7 C58 C59 115.2(3) . . ?
C58 O7 C1 117.6(3) . . ?
C58 C59 C63 120.4(3) . . ?
C60 C59 C58 117.9(3) . . ?
C60 C59 C63 121.8(3) . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.8(3) . . ?
C61 C60 H60 119.1 . . ?
O6 C61 C56 115.8(3) . . ?
O6 C61 C60 124.0(3) . . ?
C56 C61 C60 120.3(3) . . ?
O6 C62 H62A 109.5 . . ?
O6 C62 H62B 109.5 . . ?
O6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C27 C63 C59 113.1(3) . . ?
C27 C63 H63A 108.9 . . ?
C27 C63 H63B 108.9 . . ?
C59 C63 H63A 108.9 . . ?
C59 C63 H63B 108.9 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 C32 119.7(3) . . ?
C65 C64 C69 117.5(3) . . ?
C69 C64 C32 122.8(3) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 C64 121.6(3) . . ?
C66 C65 H65 119.2 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.1(3) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 C68 118.0(3) . . ?
C66 C67 C70 121.3(3) . . ?
C68 C67 C70 120.4(3) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.7(3) . . ?
C69 C68 H68 119.7 . . ?
C64 C69 H69 119.5 . . ?
C68 C69 C64 121.0(3) . . ?
C68 C69 H69 119.5 . . ?
C71 C70 C67 127.7(3) . . ?
C71 C70 C84 119.5(3) . . ?
C84 C70 C67 112.7(3) . . ?
C70 C71 C72 124.0(3) . . ?
C70 C71 C78 121.7(3) . . ?
C72 C71 C78 114.3(3) . . ?
C73 C72 C71 120.9(3) . . ?
C73 C72 C77 119.2(3) . . ?
C77 C72 C71 119.8(3) . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 119.8(4) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 119.9(4) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.6(4) . . ?
C76 C75 H75 119.7 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(4) . . ?
C77 C76 H76 120.2 . . ?
C72 C77 H77 119.6 . . ?
C76 C77 C72 120.9(3) . . ?
C76 C77 H77 119.6 . . ?
C79 C78 C71 121.7(3) . . ?
C79 C78 C83 118.6(3) . . ?
C83 C78 C71 119.6(3) . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.3(4) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.2(4) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.3(4) . . ?
C82 C81 H81 119.4 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.5(4) . . ?
C83 C82 H82 120.3 . . ?
C78 C83 C82 120.1(4) . . ?
C78 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
N2 C84 C70 175.7(3) . . ?
O8 C85 C18 115.1(3) . . ?
O8 C85 C86 124.8(3) . . ?
C86 C85 C18 120.1(3) . . ?
C85 O8 C2 118.3(3) . . ?
C21 C86 C85 122.2(3) . . ?
C21 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
C87 O9 H9 109.5 . . ?
O9 C87 H87A 110.5 . . ?
O9 C87 H87B 110.5 . . ?
O9 C87 C88 106.1(9) . . ?
H87A C87 H87B 108.7 . . ?
C88 C87 H87A 110.5 . . ?
C88 C87 H87B 110.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 O10 H10 110.4 . . ?
O10 C89 H89A 112.0 . . ?
O10 C89 H89B 112.0 . . ?
O10 C89 C90 99.1(10) . . ?
H89A C89 H89B 109.6 . . ?
C90 C89 H89A 112.0 . . ?
C90 C89 H89B 112.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O11 H11 110.0 . . ?
O11 C91 H91A 107.3 . . ?
O11 C91 H91B 107.3 . . ?
O11 C91 C92 120(2) . . ?
H91A C91 H91B 106.9 . . ?
C92 C91 H91A 107.3 . . ?
C92 C91 H91B 107.3 . . ?
C91 C92 H92A 96.1 . . ?
C91 C92 H92B 122.8 . . ?
C91 C92 H92C 108.5 . . ?
H92A C92 H92B 109.3 . . ?
H92A C92 H92C 117.6 . . ?
H92B C92 H92C 103.5 . . ?
H93A C93 H93B 108.3 . . ?
O12 C93 H93A 109.9 . . ?
O12 C93 H93B 109.9 . . ?
O12 C93 C94 109(2) . . ?
C94 C93 H93A 109.9 . . ?
C94 C93 H93B 109.9 . . ?
C93 O12 H12A 110.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C25 C27 C28 177.5(3) . . . . ?
O1 C25 C27 C63 -2.9(4) . . . . ?
O3 C20 C21 C22 -4.7(4) . . . . ?
O3 C20 C21 C86 175.8(3) . . . . ?
O4 C49 C51 C52 179.7(3) . . . . ?
O4 C49 C51 C55 -3.6(4) . . . . ?
C3 C14 C36 C35 -175.3(3) . . . . ?
C3 C15 C16 C17 -172.5(3) . . . . ?
C3 C15 C16 C32 2.3(4) . . . . ?
C3 C34 C46 C47 -122.0(3) . . . . ?
C5 C6 C7 C8 -1.6(5) . . . . ?
C5 C43 C44 C8 -0.8(5) . . . . ?
C6 C5 C43 C44 1.1(5) . . . . ?
C6 C7 C8 C9 -178.9(3) . . . . ?
C6 C7 C8 C44 1.9(5) . . . . ?
C7 C8 C9 C10 132.8(3) . . . . ?
C7 C8 C9 C37 -44.7(4) . . . . ?
C7 C8 C44 C43 -0.6(5) . . . . ?
C8 C9 C10 C11 175.9(3) . . . . ?
C8 C9 C10 C45 -6.9(5) . . . . ?
C8 C9 C37 C38 122.3(3) . . . . ?
C8 C9 C37 C42 -56.4(4) . . . . ?
C9 C8 C44 C43 -179.9(3) . . . . ?
C9 C10 C11 C12 127.6(3) . . . . ?
C9 C10 C11 C35 -49.8(4) . . . . ?
C9 C37 C38 C39 179.9(3) . . . . ?
C9 C37 C42 C41 -179.3(3) . . . . ?
C10 C9 C37 C38 -55.3(4) . . . . ?
C10 C9 C37 C42 126.0(3) . . . . ?
C10 C11 C12 C13 -175.3(3) . . . . ?
C10 C11 C35 C36 175.4(3) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C11 C35 C36 C14 1.0(5) . . . . ?
C12 C11 C35 C36 -2.1(5) . . . . ?
C12 C13 C14 C3 175.3(3) . . . . ?
C12 C13 C14 C36 0.0(5) . . . . ?
C13 C14 C36 C35 0.1(5) . . . . ?
C14 C3 C15 C16 176.2(3) . . . . ?
C14 C3 C34 C33 -177.6(3) . . . . ?
C14 C3 C34 C46 4.9(5) . . . . ?
C15 C3 C14 C13 -118.2(3) . . . . ?
C15 C3 C14 C36 57.0(4) . . . . ?
C15 C3 C34 C33 0.3(4) . . . . ?
C15 C3 C34 C46 -177.2(3) . . . . ?
C15 C16 C17 C18 101.2(3) . . . . ?
C15 C16 C32 C33 -1.2(4) . . . . ?
C15 C16 C32 C64 -178.9(3) . . . . ?
C16 C17 C18 C19 104.7(3) . . . . ?
C16 C17 C18 C85 -72.0(4) . . . . ?
C16 C32 C33 C34 -0.3(4) . . . . ?
C16 C32 C64 C65 125.7(3) . . . . ?
C16 C32 C64 C69 -57.0(4) . . . . ?
C17 C16 C32 C33 173.3(3) . . . . ?
C17 C16 C32 C64 -4.4(5) . . . . ?
C17 C18 C19 C20 -175.7(3) . . . . ?
C17 C18 C85 O8 -6.9(4) . . . . ?
C17 C18 C85 C86 173.2(3) . . . . ?
C18 C19 C20 O3 -178.2(3) . . . . ?
C18 C19 C20 C21 3.7(5) . . . . ?
C18 C85 O8 C2 -179.9(4) . . . . ?
C18 C85 C86 C21 1.2(5) . . . . ?
C19 C18 C85 O8 176.2(3) . . . . ?
C19 C18 C85 C86 -3.6(5) . . . . ?
C19 C20 C21 C22 173.5(3) . . . . ?
C19 C20 C21 C86 -6.0(5) . . . . ?
C20 C21 C22 C23 -90.0(4) . . . . ?
C20 C21 C86 C85 3.6(5) . . . . ?
C21 C22 C23 C24 63.1(4) . . . . ?
C21 C22 C23 C29 -117.6(4) . . . . ?
C22 C21 C86 C85 -175.9(3) . . . . ?
C22 C23 C24 C25 -179.8(3) . . . . ?
C22 C23 C29 O2 -0.6(5) . . . . ?
C22 C23 C29 C28 179.8(3) . . . . ?
C23 C24 C25 O1 -177.9(3) . . . . ?
C23 C24 C25 C27 -0.3(5) . . . . ?
C24 C23 C29 O2 178.8(3) . . . . ?
C24 C23 C29 C28 -0.8(5) . . . . ?
C24 C25 C27 C28 -0.3(5) . . . . ?
C24 C25 C27 C63 179.3(3) . . . . ?
C25 C27 C28 C29 0.4(5) . . . . ?
C25 C27 C63 C59 -80.5(4) . . . . ?
C26 O1 C25 C24 -26.4(6) . . . . ?
C26 O1 C25 C27 155.9(4) . . . . ?
C27 C28 C29 O2 -179.4(3) . . . . ?
C27 C28 C29 C23 0.2(5) . . . . ?
C28 C27 C63 C59 99.2(4) . . . . ?
C29 C23 C24 C25 0.8(5) . . . . ?
C30 O2 C29 C23 -168.0(3) . . . . ?
C30 O2 C29 C28 11.6(5) . . . . ?
C31 O3 C20 C19 6.2(5) . . . . ?
C31 O3 C20 C21 -175.6(3) . . . . ?
C32 C16 C17 C18 -73.2(4) . . . . ?
C32 C33 C34 C3 0.7(4) . . . . ?
C32 C33 C34 C46 178.4(3) . . . . ?
C32 C64 C65 C66 179.8(3) . . . . ?
C32 C64 C69 C68 179.8(3) . . . . ?
C33 C32 C64 C65 -52.1(4) . . . . ?
C33 C32 C64 C69 125.2(3) . . . . ?
C33 C34 C46 C47 60.4(4) . . . . ?
C34 C3 C14 C13 59.7(4) . . . . ?
C34 C3 C14 C36 -125.1(3) . . . . ?
C34 C3 C15 C16 -1.9(4) . . . . ?
C34 C46 C47 C48 93.3(3) . . . . ?
C34 C46 C47 C53 -87.2(3) . . . . ?
C35 C11 C12 C13 2.2(4) . . . . ?
C37 C9 C10 C11 -6.7(5) . . . . ?
C37 C9 C10 C45 170.6(3) . . . . ?
C37 C38 C39 C40 -0.2(6) . . . . ?
C38 C37 C42 C41 2.0(5) . . . . ?
C38 C39 C40 C41 1.3(6) . . . . ?
C39 C40 C41 C42 -0.7(6) . . . . ?
C40 C41 C42 C37 -0.9(6) . . . . ?
C42 C37 C38 C39 -1.4(5) . . . . ?
C43 C5 C6 C7 0.1(5) . . . . ?
C44 C8 C9 C10 -47.9(5) . . . . ?
C44 C8 C9 C37 134.5(3) . . . . ?
C45 C10 C11 C12 -49.8(4) . . . . ?
C45 C10 C11 C35 132.9(3) . . . . ?
C46 C47 C48 C49 -179.3(3) . . . . ?
C46 C47 C53 O5 -2.8(4) . . . . ?
C46 C47 C53 C52 179.5(3) . . . . ?
C47 C48 C49 O4 179.7(3) . . . . ?
C47 C48 C49 C51 -0.7(5) . . . . ?
C48 C47 C53 O5 176.8(3) . . . . ?
C48 C47 C53 C52 -0.9(4) . . . . ?
C48 C49 C51 C52 0.1(4) . . . . ?
C48 C49 C51 C55 176.8(3) . . . . ?
C49 C51 C52 C53 0.0(4) . . . . ?
C49 C51 C55 C56 -87.7(3) . . . . ?
C50 O4 C49 C48 -15.7(6) . . . . ?
C50 O4 C49 C51 164.8(4) . . . . ?
C51 C52 C53 O5 -177.2(3) . . . . ?
C51 C52 C53 C47 0.4(4) . . . . ?
C51 C55 C56 C57 85.5(4) . . . . ?
C51 C55 C56 C61 -89.0(4) . . . . ?
C52 C51 C55 C56 89.0(3) . . . . ?
C53 C47 C48 C49 1.1(4) . . . . ?
C54 O5 C53 C47 166.5(3) . . . . ?
C54 O5 C53 C52 -15.9(4) . . . . ?
C55 C51 C52 C53 -176.7(3) . . . . ?
C55 C56 C57 C58 -173.1(3) . . . . ?
C55 C56 C61 O6 -5.1(4) . . . . ?
C55 C56 C61 C60 174.7(3) . . . . ?
C56 C57 C58 O7 178.1(3) . . . . ?
C56 C57 C58 C59 -1.3(5) . . . . ?
C57 C56 C61 O6 -179.7(3) . . . . ?
C57 C56 C61 C60 0.1(5) . . . . ?
C57 C58 O7 C1 -9.4(5) . . . . ?
C57 C58 C59 C60 -0.5(5) . . . . ?
C57 C58 C59 C63 178.4(3) . . . . ?
C58 C59 C60 C61 2.1(5) . . . . ?
C58 C59 C63 C27 -79.1(4) . . . . ?
O7 C58 C59 C60 -180.0(3) . . . . ?
O7 C58 C59 C63 -1.1(4) . . . . ?
C59 C58 O7 C1 170.1(3) . . . . ?
C59 C60 C61 O6 177.8(3) . . . . ?
C59 C60 C61 C56 -2.0(5) . . . . ?
C60 C59 C63 C27 99.8(4) . . . . ?
C61 C56 C57 C58 1.5(5) . . . . ?
C62 O6 C61 C56 159.9(3) . . . . ?
C62 O6 C61 C60 -19.9(5) . . . . ?
C63 C27 C28 C29 -179.3(3) . . . . ?
C63 C59 C60 C61 -176.8(3) . . . . ?
C64 C32 C33 C34 177.6(3) . . . . ?
C64 C65 C66 C67 0.1(5) . . . . ?
C65 C64 C69 C68 -2.8(5) . . . . ?
C65 C66 C67 C68 -2.2(5) . . . . ?
C65 C66 C67 C70 172.7(3) . . . . ?
C66 C67 C68 C69 1.7(5) . . . . ?
C66 C67 C70 C71 36.1(5) . . . . ?
C66 C67 C70 C84 -141.1(3) . . . . ?
C67 C68 C69 C64 0.8(5) . . . . ?
C67 C70 C71 C72 11.3(5) . . . . ?
C67 C70 C71 C78 -169.0(3) . . . . ?
C68 C67 C70 C71 -149.2(3) . . . . ?
C68 C67 C70 C84 33.6(4) . . . . ?
C69 C64 C65 C66 2.4(5) . . . . ?
C70 C67 C68 C69 -173.2(3) . . . . ?
C70 C71 C72 C73 50.7(5) . . . . ?
C70 C71 C72 C77 -132.1(4) . . . . ?
C70 C71 C78 C79 55.3(5) . . . . ?
C70 C71 C78 C83 -127.9(4) . . . . ?
C71 C72 C73 C74 178.6(3) . . . . ?
C71 C72 C77 C76 -179.2(3) . . . . ?
C71 C78 C79 C80 178.2(4) . . . . ?
C71 C78 C83 C82 179.8(4) . . . . ?
C72 C71 C78 C79 -124.9(4) . . . . ?
C72 C71 C78 C83 51.9(5) . . . . ?
C72 C73 C74 C75 -0.6(6) . . . . ?
C73 C72 C77 C76 -1.9(5) . . . . ?
C73 C74 C75 C76 0.4(6) . . . . ?
C74 C75 C76 C77 -1.0(6) . . . . ?
C75 C76 C77 C72 1.8(6) . . . . ?
C77 C72 C73 C74 1.3(5) . . . . ?
C78 C71 C72 C73 -129.1(3) . . . . ?
C78 C71 C72 C77 48.2(4) . . . . ?
C78 C79 C80 C81 1.2(8) . . . . ?
C79 C78 C83 C82 -3.2(6) . . . . ?
C79 C80 C81 C82 -1.9(8) . . . . ?
C80 C81 C82 C83 0.0(8) . . . . ?
C81 C82 C83 C78 2.6(7) . . . . ?
C83 C78 C79 C80 1.3(7) . . . . ?
C84 C70 C71 C72 -171.7(3) . . . . ?
C84 C70 C71 C78 8.0(5) . . . . ?
C85 C18 C19 C20 1.2(5) . . . . ?
O8 C85 C86 C21 -178.6(3) . . . . ?
C86 C21 C22 C23 89.5(4) . . . . ?
C86 C85 O8 C2 -0.1(5) . . . . ?

_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_yzq_0m
_database_code_depnum_ccdc_archive 'CCDC 2448876'
loop_
_audit_author_name
_audit_author_address
'Menghao Li'
;Jilin University
China
;
_audit_update_record             
;
2025-09-24 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V137 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2025-08-09
_diffrn_source_power             0.0
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-C43
 1.26 with sigma of 0.02
 O2-C85
 1.26 with sigma of 0.02
 Cl4-C87
 1.77 with sigma of 0.02
 Cl1-C87 = Cl4-C87
 1.771 with sigma of 0.01
 Cl1-Cl4
 2.916 with sigma of 0.03
 Cl1-C87
 1.78 with sigma of 0.02
 C43-O1
 1.45 with sigma of 0.01
 Cl1-Cl4
 2.92 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim C43: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O2 \\sim C85: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C14 \\sim C16 \\sim C18
\\sim C20 \\sim C22 \\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C32 \\sim C34
\\sim C36 \\sim C38 \\sim C40 \\sim C42 \\sim C44 \\sim C46 \\sim C48 \\sim C50
\\sim C52 \\sim C54 \\sim C56 \\sim C58 \\sim C60 \\sim C62 \\sim C64 \\sim C66
\\sim C68 \\sim C70 \\sim C72 \\sim C74 \\sim C76 \\sim C78 \\sim C80 \\sim C82
\\sim C84 \\sim C86 \\sim C88 \\sim C89 \\sim C45 \\sim C23 \\sim C47 \\sim C3
\\sim C49 \\sim C25 \\sim C51 \\sim C13 \\sim C53 \\sim C27 \\sim C55 \\sim C7
\\sim C57 \\sim C29 \\sim C59 \\sim C15 \\sim C61 \\sim C31 \\sim C63 \\sim C2
\\sim C65 \\sim C33 \\sim C67 \\sim C17 \\sim C69 \\sim C35 \\sim C71 \\sim C9
\\sim C73 \\sim C37 \\sim C75 \\sim C19 \\sim C77 \\sim C39 \\sim C79 \\sim C5
\\sim C81 \\sim C41 \\sim C83 \\sim C21 \\sim C85 \\sim C43: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Cl1 \\sim Cl4 \\sim C87: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C85) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C43)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O2, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl4, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O2(0.7) H2(0.7) C85(0.7) H85A(0.7) H85B(0.7) H85C(0.7) O1(0.3)
 H1A(0.3) C43(0.3) H43A(0.3) H43B(0.3) H43C(0.3) Cl1(0.75) Cl4(0.75) C87(0.75)
 H87A(0.75) H87B(0.75) Cl2(0.25) Cl3(0.25) C11(0.25) H11A(0.25) H11B(0.25)
6.a Riding coordinates:
 O2(H2), O1(H1A)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C42(H42A,H42B), C29(H29A,H29B), C9(H9A,H9B), C77(H77A,H77B),
 C87(H87A,H87B), C11(H11A,H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C10(H10), C22(H22), C26(H26), C28(H28), C32(H32),
 C36(H36), C38(H38), C40(H40), C44(H44), C60(H60), C64(H64), C70(H70), C74(H74),
  C82(H82), C84(H84), C89(H89), C45(H45), C23(H23), C47(H47), C3(H3), C49(H49),
 C13(H13), C53(H53), C27(H27), C55(H55), C7(H7), C57(H57), C59(H59), C61(H61),
 C63(H63), C65(H65), C33(H33), C67(H67), C69(H69), C35(H35)
6.d Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C39(H39A,H39B,H39C), C79(H79A,H79B,H79C), C5(H5A,H5B,
 H5C), C81(H81A,H81B,H81C), C41(H41A,H41B,H41C), C83(H83A,H83B,H83C), C21(H21A,
 H21B,H21C), C85(H85A,H85B,H85C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C88.50 H84 Cl2 N2 O10.50'
_chemical_formula_moiety         'C85 H72 N2 O8, C1 H4 O1, C H2 Cl2, 1.5[CH3OH]'
_chemical_formula_weight         1414.47
_chemical_melting_point          ?
_smtbx_masks_special_details     
;
A solvent mask was calculated and 224 electrons were 
found in a volume of 1152Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[CH3OH] per Asymmetric Unit 
which account for 216 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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'
_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+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                   31.0098(10)
_cell_length_b                   24.3849(8)
_cell_length_c                   22.9318(7)
_cell_angle_alpha                90
_cell_angle_beta                 120.0240(10)
_cell_angle_gamma                90
_cell_volume                     15013.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9049
_cell_measurement_theta_min      2.187
_cell_measurement_theta_max      24.858
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             5976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4918
_exptl_absorpt_correction_T_max  0.5889
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1695 before and 0.1324 after correction.
The Ratio of minimum to maximum transmission is 0.8351.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.986
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.68878
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           0.0
_diffrn_source_current           0.0
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            73123
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_theta_min         1.093
_diffrn_reflns_theta_max         24.865
_diffrn_reflns_theta_full        24.410
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             13960
_reflns_number_gt                11705
_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       'Bruker SEATTLE'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13960
_refine_ls_number_parameters     956
_refine_ls_number_restraints     2350
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.1240
_refine_ls_wR_factor_ref         0.3737
_refine_ls_wR_factor_gt          0.3586
_refine_ls_goodness_of_fit_ref   1.623
_refine_ls_restrained_S_all      1.554
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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 0.1253 0.1495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_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
O004 O 0.22909(9) 0.90726(9) 0.51277(11) 0.0273(5) Uani 1 1 d . . . . .
O005 O 0.10823(8) 0.78900(9) 0.58137(11) 0.0261(5) Uani 1 1 d . . . . .
O006 O 0.38554(8) 0.80618(10) 0.91546(11) 0.0266(5) Uani 1 1 d . . . . .
O007 O 0.25485(9) 0.90909(9) 0.97838(12) 0.0284(5) Uani 1 1 d . . . . .
N1 N 0.44117(10) 0.59273(11) 0.65158(14) 0.0249(6) Uani 1 1 d . . . . .
O00A O 0.28467(11) 1.06260(10) 0.67920(12) 0.0377(6) Uani 1 1 d . . . . .
O00B O 0.17980(11) 1.05685(11) 0.79975(13) 0.0426(7) Uani 1 1 d . . . . .
O00C O 0.08787(10) 0.99507(11) 0.55753(12) 0.0386(6) Uani 1 1 d . . . . .
C1 C 0.30063(9) 0.74401(11) 0.78581(13) 0.0125(5) Uani 1 1 d . U . . .
H1 H 0.335146 0.747117 0.809978 0.015 Uiso 1 1 calc R U . . .
C4 C 0.30751(10) 0.68752(11) 0.65013(13) 0.0140(5) Uani 1 1 d . U . . .
H4 H 0.281759 0.662600 0.638541 0.017 Uiso 1 1 calc R U . . .
C6 C 0.15057(10) 0.76885(12) 0.79917(13) 0.0155(5) Uani 1 1 d . U . . .
H6 H 0.147471 0.800757 0.775160 0.019 Uiso 1 1 calc R U . . .
C8 C 0.38244(10) 0.71424(11) 0.64848(13) 0.0142(5) Uani 1 1 d . U . . .
N2 N 0.06759(11) 0.58532(13) 0.85780(18) 0.0385(7) Uani 1 1 d . . . . .
O00I O 0.38261(12) 1.01363(14) 0.92369(14) 0.0537(9) Uani 1 1 d . . . . .
C10 C 0.19859(10) 0.73870(11) 0.71407(13) 0.0133(5) Uani 1 1 d . U . . .
H10 H 0.163962 0.738137 0.689716 0.016 Uiso 1 1 calc R U . . .
C12 C 0.11953(10) 0.70981(12) 0.85506(13) 0.0151(5) Uani 1 1 d . U . . .
C14 C 0.49865(10) 0.70688(11) 0.62427(14) 0.0157(5) Uani 1 1 d . U . . .
C16 C 0.22257(10) 0.73964(11) 0.78438(12) 0.0121(5) Uani 1 1 d . U . . .
C18 C 0.27687(10) 0.74094(10) 0.71568(13) 0.0120(5) Uani 1 1 d . U . . .
C20 C 0.04732(10) 0.72204(13) 0.87829(13) 0.0182(5) Uani 1 1 d . U . . .
C22 C 0.34805(10) 0.77281(11) 0.70004(13) 0.0148(5) Uani 1 1 d . U . . .
H22 H 0.349296 0.805431 0.721844 0.018 Uiso 1 1 calc R U . . .
C24 C 0.30998(10) 0.73497(11) 0.68598(13) 0.0139(5) Uani 1 1 d . U . . .
C26 C 0.38394(10) 0.76252(11) 0.68203(13) 0.0161(5) Uani 1 1 d . U . . .
H26 H 0.409098 0.787987 0.692425 0.019 Uiso 1 1 calc R U . . .
C28 C 0.27995(11) 0.82756(12) 0.94074(13) 0.0174(6) Uani 1 1 d . U . . .
H28 H 0.253223 0.807601 0.937317 0.021 Uiso 1 1 calc R U . . .
C30 C 0.30439(10) 0.74437(11) 0.89825(13) 0.0149(5) Uani 1 1 d . U . . .
H30A H 0.286414 0.724476 0.916071 0.018 Uiso 1 1 calc R U . . .
H30B H 0.336180 0.726292 0.913944 0.018 Uiso 1 1 calc R U . . .
C32 C 0.21152(11) 0.82296(12) 0.55478(13) 0.0174(6) Uani 1 1 d . U . . .
H32 H 0.240229 0.806469 0.559795 0.021 Uiso 1 1 calc R U . . .
C34 C 0.19023(10) 0.73293(11) 0.81509(13) 0.0145(5) Uani 1 1 d . U . . .
C36 C 0.11566(10) 0.75729(12) 0.81894(13) 0.0167(5) Uani 1 1 d . U . . .
H36 H 0.089523 0.781533 0.807875 0.020 Uiso 1 1 calc R U . . .
C38 C 0.34303(10) 0.67728(12) 0.63173(13) 0.0153(5) Uani 1 1 d . U . . .
H38 H 0.340816 0.645508 0.607947 0.018 Uiso 1 1 calc R U . . .
C40 C 0.16065(10) 0.67529(12) 0.87380(13) 0.0169(6) Uani 1 1 d . U . . .
H40 H 0.164562 0.644253 0.899567 0.020 Uiso 1 1 calc R U . . .
C42 C 0.19499(9) 0.73696(11) 0.60187(12) 0.0144(5) Uani 1 1 d . U . . .
H42A H 0.214602 0.719334 0.584966 0.017 Uiso 1 1 calc R U . . .
H42B H 0.165105 0.715325 0.587609 0.017 Uiso 1 1 calc R U . . .
C44 C 0.19551(10) 0.68670(11) 0.85451(13) 0.0161(5) Uani 1 1 d . U . . .
H44 H 0.222658 0.663493 0.867826 0.019 Uiso 1 1 calc R U . . .
C46 C 0.18056(10) 0.79405(12) 0.57217(13) 0.0162(5) Uani 1 1 d . U . . .
C48 C 0.42418(10) 0.69774(12) 0.63735(13) 0.0154(5) Uani 1 1 d . U . . .
C50 C 0.07870(10) 0.69157(12) 0.86678(13) 0.0170(5) Uani 1 1 d . U . . .
C52 C 0.27472(10) 0.74261(11) 0.82154(13) 0.0134(5) Uani 1 1 d . U . . .
C54 C 0.45420(10) 0.73008(12) 0.62452(13) 0.0169(5) Uani 1 1 d . U . . .
C56 C 0.05453(10) 0.78159(12) 0.89440(14) 0.0188(6) Uani 1 1 d . U . . .
C58 C 0.19950(12) 0.87652(12) 0.52992(13) 0.0201(6) Uani 1 1 d . U . . .
C60 C 0.39830(11) 0.80727(13) 0.55523(14) 0.0197(6) Uani 1 1 d . U . . .
H60 H 0.371805 0.782786 0.535199 0.024 Uiso 1 1 calc R U . . .
C62 C 0.00348(10) 0.69709(12) 0.87868(14) 0.0181(6) Uani 1 1 d . U . . .
C64 C 0.09995(11) 0.80096(13) 0.94826(14) 0.0216(6) Uani 1 1 d . U . . .
H64 H 0.126699 0.777017 0.970358 0.026 Uiso 1 1 calc R U . . .
C66 C 0.31329(10) 0.80265(12) 0.92459(13) 0.0167(5) Uani 1 1 d . U . . .
C68 C 0.44482(10) 0.78915(12) 0.60661(14) 0.0176(5) Uani 1 1 d . U . . .
C70 C 0.58166(11) 0.66467(12) 0.62153(15) 0.0208(6) Uani 1 1 d . U . . .
H70 H 0.609288 0.650923 0.620598 0.025 Uiso 1 1 calc R U . . .
C72 C 0.22495(10) 0.73857(11) 0.67861(13) 0.0129(5) Uani 1 1 d . U . . .
C74 C 0.50309(11) 0.71283(12) 0.56680(14) 0.0206(6) Uani 1 1 d . U . . .
H74 H 0.478599 0.731471 0.529496 0.025 Uiso 1 1 calc R U . . .
C76 C 0.07106(11) 0.63207(14) 0.86162(15) 0.0239(6) Uani 1 1 d . U . . .
C78 C 0.43453(10) 0.63925(12) 0.64475(14) 0.0179(6) Uani 1 1 d . U . . .
C80 C 0.28648(12) 0.88207(12) 0.96194(14) 0.0214(6) Uani 1 1 d . U . . .
C82 C 0.57800(11) 0.65896(13) 0.67887(15) 0.0232(6) Uani 1 1 d . U . . .
H82 H 0.603302 0.641674 0.716709 0.028 Uiso 1 1 calc R U . . .
C84 C 0.53591(10) 0.67933(13) 0.67993(14) 0.0197(6) Uani 1 1 d . U . . .
H84 H 0.532972 0.674358 0.718004 0.024 Uiso 1 1 calc R U . . .
C86 C 0.13751(11) 0.81952(13) 0.56365(14) 0.0198(6) Uani 1 1 d . U . . .
C88 C 0.35359(11) 0.83323(13) 0.93169(14) 0.0207(6) Uani 1 1 d . U . . .
C89 C -0.07992(11) 0.65410(13) 0.87973(16) 0.0250(6) Uani 1 1 d . U . . .
H89 H -0.107741 0.640116 0.879956 0.030 Uiso 1 1 calc R U . . .
C45 C 0.00098(11) 0.69755(13) 0.93787(15) 0.0232(6) Uani 1 1 d . U . . .
H45 H 0.026916 0.712729 0.976921 0.028 Uiso 1 1 calc R U . . .
C23 C 0.39149(12) 0.86139(13) 0.53403(15) 0.0252(6) Uani 1 1 d . U . . .
H23 H 0.360691 0.872856 0.499207 0.030 Uiso 1 1 calc R U . . .
C47 C 0.48366(11) 0.82682(13) 0.63724(15) 0.0222(6) Uani 1 1 d . U . . .
H47 H 0.514650 0.815345 0.671591 0.027 Uiso 1 1 calc R U . . .
C3 C 0.36025(12) 0.88730(13) 0.95380(15) 0.0250(6) Uani 1 1 d . U . . .
H3 H 0.387421 0.906964 0.958193 0.030 Uiso 1 1 calc R U . . .
C49 C -0.04002(12) 0.67547(14) 0.93875(16) 0.0253(6) Uani 1 1 d . U . . .
H49 H -0.040942 0.674901 0.978662 0.030 Uiso 1 1 calc R U . . .
C25 C 0.32725(13) 0.91248(13) 0.96943(14) 0.0250(6) Uani 1 1 d . U . . .
C51 C 0.15583(12) 0.90173(12) 0.52049(14) 0.0231(6) Uani 1 1 d . U . . .
C13 C -0.03596(11) 0.67435(14) 0.82053(15) 0.0244(6) Uani 1 1 d . U . . .
H13 H -0.034387 0.672814 0.781108 0.029 Uiso 1 1 calc R U . . .
C53 C 0.54393(11) 0.69104(13) 0.56513(15) 0.0225(6) Uani 1 1 d . U . . .
H53 H 0.546041 0.694090 0.526208 0.027 Uiso 1 1 calc R U . . .
C27 C 0.12497(11) 0.87229(13) 0.53757(14) 0.0237(6) Uani 1 1 d . U . . .
H27 H 0.095731 0.888229 0.531391 0.028 Uiso 1 1 calc R U . . .
C55 C 0.10516(12) 0.85528(14) 0.96860(16) 0.0274(7) Uani 1 1 d . U . . .
H55 H 0.134885 0.867180 1.005247 0.033 Uiso 1 1 calc R U . . .
C7 C -0.07759(11) 0.65396(15) 0.82124(16) 0.0284(7) Uani 1 1 d . U . . .
H7 H -0.104151 0.640092 0.781819 0.034 Uiso 1 1 calc R U . . .
C57 C 0.47650(12) 0.88171(14) 0.61686(17) 0.0281(7) Uani 1 1 d . U . . .
H57 H 0.502465 0.906697 0.638269 0.034 Uiso 1 1 calc R U . . .
C29 C 0.14337(14) 0.96087(13) 0.49743(15) 0.0303(7) Uani 1 1 d . U . . .
H29A H 0.157342 0.970331 0.469194 0.036 Uiso 1 1 calc R U . . .
H29B H 0.107518 0.965385 0.471061 0.036 Uiso 1 1 calc R U . . .
C59 C 0.43080(13) 0.89885(14) 0.56485(17) 0.0284(7) Uani 1 1 d . U . . .
H59 H 0.426223 0.935122 0.550438 0.034 Uiso 1 1 calc R U . . .
C15 C 0.16445(14) 0.99844(13) 0.55806(15) 0.0287(7) Uani 1 1 d . U . . .
C61 C 0.01554(12) 0.81862(14) 0.86049(17) 0.0264(6) Uani 1 1 d . U . . .
H61 H -0.014578 0.806453 0.824828 0.032 Uiso 1 1 calc R U . . .
C31 C 0.30653(15) 1.00806(13) 0.92456(16) 0.0323(7) Uani 1 1 d . U . . .
C63 C 0.25618(15) 1.01895(13) 0.89459(16) 0.0324(7) Uani 1 1 d . U . . .
H63 H 0.238962 1.007147 0.915812 0.039 Uiso 1 1 calc R U . . .
C2 C 0.13628(15) 1.01406(14) 0.58768(17) 0.0330(7) Uani 1 1 d . U . . .
C65 C 0.21407(15) 1.01525(13) 0.58808(16) 0.0303(7) Uani 1 1 d . U . . .
H65 H 0.233124 1.005201 0.568828 0.036 Uiso 1 1 calc R U . . .
C33 C 0.02108(13) 0.87365(15) 0.87931(19) 0.0337(7) Uani 1 1 d . U . . .
H33 H -0.004861 0.898239 0.855580 0.040 Uiso 1 1 calc R U . . .
C67 C 0.06632(13) 0.89182(14) 0.93462(19) 0.0325(7) Uani 1 1 d . U . . .
H67 H 0.069996 0.928291 0.948171 0.039 Uiso 1 1 calc R U . . .
C17 C 0.20602(16) 1.06392(13) 0.67443(17) 0.0338(7) Uani 1 1 d . U . . .
C69 C 0.15795(15) 1.04707(13) 0.64554(17) 0.0325(7) Uani 1 1 d . U . . .
H69 H 0.138897 1.057670 0.664581 0.039 Uiso 1 1 calc R U . . .
C35 C 0.30713(16) 1.05719(14) 0.83332(17) 0.0371(8) Uani 1 1 d . U . . .
H35 H 0.324914 1.071443 0.814032 0.044 Uiso 1 1 calc R U . . .
C71 C 0.07975(12) 0.81925(16) 0.60406(18) 0.0333(8) Uani 1 1 d . U . . .
H71A H 0.051628 0.835835 0.566126 0.050 Uiso 1 1 calc R U . . .
H71B H 0.100226 0.847298 0.634887 0.050 Uiso 1 1 calc R U . . .
H71C H 0.068322 0.794872 0.626350 0.050 Uiso 1 1 calc R U . . .
C9 C 0.22908(17) 1.10008(13) 0.73675(16) 0.0368(8) Uani 1 1 d . U . . .
H9A H 0.203052 1.121759 0.737280 0.044 Uiso 1 1 calc R U . . .
H9B H 0.252364 1.125204 0.734262 0.044 Uiso 1 1 calc R U . . .
C73 C 0.33256(15) 1.02606(14) 0.89271(16) 0.0356(8) Uani 1 1 d . U . . .
C37 C 0.23531(15) 1.04674(13) 0.64625(16) 0.0317(7) Uani 1 1 d . U . . .
C75 C 0.23006(16) 1.04724(13) 0.83319(17) 0.0347(7) Uani 1 1 d . U . . .
C19 C 0.25646(16) 1.06732(13) 0.80262(17) 0.0349(7) Uani 1 1 d . U . . .
C77 C 0.33289(14) 0.97306(13) 0.98831(16) 0.0313(7) Uani 1 1 d . U . . .
H77A H 0.367939 0.982637 1.013408 0.038 Uiso 1 1 calc R U . . .
H77B H 0.318569 0.980146 1.016710 0.038 Uiso 1 1 calc R U . . .
C39 C 0.20956(14) 0.88287(15) 0.9622(2) 0.0367(8) Uani 1 1 d . U . . .
H39A H 0.190494 0.876755 0.914525 0.055 Uiso 1 1 calc R U . . .
H39B H 0.190936 0.905686 0.975871 0.055 Uiso 1 1 calc R U . . .
H39C H 0.216497 0.848353 0.985359 0.055 Uiso 1 1 calc R U . . .
C79 C 0.27620(13) 0.88502(14) 0.52942(18) 0.0306(7) Uani 1 1 d . U . . .
H79A H 0.271507 0.851649 0.504732 0.046 Uiso 1 1 calc R U . . .
H79B H 0.294848 0.877485 0.576844 0.046 Uiso 1 1 calc R U . . .
H79C H 0.294091 0.910902 0.517937 0.046 Uiso 1 1 calc R U . . .
C5 C 0.41264(13) 0.83913(16) 0.89326(19) 0.0361(8) Uani 1 1 d . U . . .
H5A H 0.390410 0.864748 0.859970 0.054 Uiso 1 1 calc R U . . .
H5B H 0.427339 0.816026 0.874009 0.054 Uiso 1 1 calc R U . . .
H5C H 0.438377 0.858765 0.930884 0.054 Uiso 1 1 calc R U . . .
C81 C 0.15107(18) 1.02943(18) 0.8230(2) 0.0525(11) Uani 1 1 d . U . . .
H81A H 0.116322 1.035166 0.791742 0.079 Uiso 1 1 calc R U . . .
H81B H 0.159114 1.043626 0.866329 0.079 Uiso 1 1 calc R U . . .
H81C H 0.158283 0.990887 0.826684 0.079 Uiso 1 1 calc R U . . .
C41 C 0.31569(17) 1.03893(16) 0.6573(2) 0.0435(9) Uani 1 1 d . U . . .
H41A H 0.308607 1.055209 0.615296 0.065 Uiso 1 1 calc R U . . .
H41B H 0.309608 1.000179 0.651299 0.065 Uiso 1 1 calc R U . . .
H41C H 0.349935 1.045326 0.690395 0.065 Uiso 1 1 calc R U . . .
C83 C 0.40236(19) 1.00538(17) 0.8808(2) 0.0502(10) Uani 1 1 d . U . . .
H83A H 0.379767 0.983364 0.843019 0.075 Uiso 1 1 calc R U . . .
H83B H 0.433866 0.986966 0.905055 0.075 Uiso 1 1 calc R U . . .
H83C H 0.406907 1.040183 0.865023 0.075 Uiso 1 1 calc R U . . .
C21 C 0.0612(2) 1.0035(2) 0.5926(3) 0.0594(12) Uani 1 1 d . U . . .
H21A H 0.033324 0.978868 0.575302 0.089 Uiso 1 1 calc R U . . .
H21B H 0.049490 1.040644 0.586311 0.089 Uiso 1 1 calc R U . . .
H21C H 0.082852 0.996577 0.639737 0.089 Uiso 1 1 calc R U . . .
O2 O 0.0131(4) 0.9972(3) 0.6930(4) 0.128(3) Uani 0.7 1 d D U P A -1
H2 H 0.034916 1.020351 0.712243 0.191 Uiso 0.7 1 d R U P A -1
C85 C 0.0097(7) 0.9784(4) 0.7442(8) 0.115(4) Uani 0.7 1 d D U P A -1
H85A H 0.018672 1.006886 0.777203 0.172 Uiso 0.7 1 calc R U P A -1
H85B H 0.031785 0.947822 0.763871 0.172 Uiso 0.7 1 calc R U P A -1
H85C H -0.023918 0.966936 0.728832 0.172 Uiso 0.7 1 calc R U P A -1
O1 O 0.0512(4) 0.9421(5) 0.7685(5) 0.054(2) Uani 0.3 1 d D U P B -2
H1A H 0.062283 0.912203 0.786097 0.082 Uiso 0.3 1 d R U P B -2
C43 C 0.0704(8) 0.9528(9) 0.7265(10) 0.093(4) Uani 0.3 1 d D U P B -2
H43A H 0.082558 0.989814 0.733389 0.139 Uiso 0.3 1 calc R U P B -2
H43B H 0.044713 0.948144 0.680455 0.139 Uiso 0.3 1 calc R U P B -2
H43C H 0.097238 0.927904 0.736691 0.139 Uiso 0.3 1 calc R U P B -2
Cl1 Cl 0.29223(8) 0.90923(9) 0.73307(13) 0.0624(6) Uani 0.75 1 d D U P C 1
Cl4 Cl 0.21687(16) 0.89860(11) 0.77361(13) 0.1080(11) Uani 0.75 1 d D U P C 1
C87 C 0.2288(2) 0.9039(4) 0.7077(3) 0.071(2) Uani 0.75 1 d D U P C 1
H87A H 0.211654 0.935891 0.681051 0.085 Uiso 0.75 1 calc R U P C 1
H87B H 0.215201 0.871938 0.679053 0.085 Uiso 0.75 1 calc R U P C 1
Cl2 Cl 0.2676(5) 0.8935(4) 0.7182(4) 0.096(3) Uani 0.25 1 d . . P D 2
Cl3 Cl 0.18874(16) 0.91144(18) 0.7422(3) 0.0603(16) Uani 0.25 1 d . . P D 2
C11 C 0.2573(6) 0.9071(7) 0.7797(8) 0.043(4) Uani 0.25 1 d . U P D 2
H11A H 0.272802 0.941619 0.800941 0.051 Uiso 0.25 1 calc R U P D 2
H11B H 0.270825 0.878364 0.813422 0.051 Uiso 0.25 1 calc R U P D 2


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
O004 C58 1.385(4) . ?
O004 C79 1.420(4) . ?
O005 C86 1.383(3) . ?
O005 C71 1.433(4) . ?
O006 C88 1.387(4) . ?
O006 C5 1.428(4) . ?
O007 C80 1.381(4) . ?
O007 C39 1.414(4) . ?
N1 C78 1.150(4) . ?
O00A C37 1.381(5) . ?
O00A C41 1.412(5) . ?
O00B C75 1.370(5) . ?
O00B C81 1.414(5) . ?
O00C C2 1.381(5) . ?
O00C C21 1.427(5) . ?
C1 H1 0.9300 . ?
C1 C18 1.396(4) . ?
C1 C52 1.406(3) . ?
C4 H4 0.9300 . ?
C4 C24 1.399(4) . ?
C4 C38 1.385(4) . ?
C6 H6 0.9300 . ?
C6 C34 1.401(4) . ?
C6 C36 1.396(4) . ?
C8 C26 1.395(4) . ?
C8 C38 1.409(4) . ?
C8 C48 1.494(4) . ?
N2 C76 1.144(4) . ?
O00I C73 1.379(5) . ?
O00I C83 1.410(5) . ?
C10 H10 0.9300 . ?
C10 C16 1.397(4) . ?
C10 C72 1.412(4) . ?
C12 C36 1.393(4) . ?
C12 C40 1.404(4) . ?
C12 C50 1.488(4) . ?
C14 C54 1.493(4) . ?
C14 C74 1.399(4) . ?
C14 C84 1.393(4) . ?
C16 C34 1.495(3) . ?
C16 C52 1.403(4) . ?
C18 C24 1.496(3) . ?
C18 C72 1.396(4) . ?
C20 C50 1.351(4) . ?
C20 C56 1.487(4) . ?
C20 C62 1.493(4) . ?
C22 H22 0.9300 . ?
C22 C24 1.403(4) . ?
C22 C26 1.390(4) . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C28 C66 1.399(4) . ?
C28 C80 1.395(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C52 1.524(3) . ?
C30 C66 1.515(4) . ?
C32 H32 0.9300 . ?
C32 C46 1.400(4) . ?
C32 C58 1.399(4) . ?
C34 C44 1.402(4) . ?
C36 H36 0.9300 . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?
C40 C44 1.386(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C46 1.516(4) . ?
C42 C72 1.525(3) . ?
C44 H44 0.9300 . ?
C46 C86 1.394(4) . ?
C48 C54 1.360(4) . ?
C48 C78 1.453(4) . ?
C50 C76 1.465(4) . ?
C54 C68 1.486(4) . ?
C56 C64 1.411(4) . ?
C56 C61 1.393(4) . ?
C58 C51 1.402(4) . ?
C60 H60 0.9300 . ?
C60 C68 1.401(4) . ?
C60 C23 1.386(4) . ?
C62 C45 1.398(4) . ?
C62 C13 1.396(4) . ?
C64 H64 0.9300 . ?
C64 C55 1.387(5) . ?
C66 C88 1.393(4) . ?
C68 C47 1.393(4) . ?
C70 H70 0.9300 . ?
C70 C82 1.383(4) . ?
C70 C53 1.393(4) . ?
C74 H74 0.9300 . ?
C74 C53 1.391(4) . ?
C80 C25 1.400(4) . ?
C82 H82 0.9300 . ?
C82 C84 1.408(4) . ?
C84 H84 0.9300 . ?
C86 C27 1.390(4) . ?
C88 C3 1.390(4) . ?
C89 H89 0.9300 . ?
C89 C49 1.399(4) . ?
C89 C7 1.379(5) . ?
C45 H45 0.9300 . ?
C45 C49 1.390(4) . ?
C23 H23 0.9300 . ?
C23 C59 1.399(5) . ?
C47 H47 0.9300 . ?
C47 C57 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C25 1.386(5) . ?
C49 H49 0.9300 . ?
C25 C77 1.525(4) . ?
C51 C27 1.400(4) . ?
C51 C29 1.518(4) . ?
C13 H13 0.9300 . ?
C13 C7 1.391(4) . ?
C53 H53 0.9300 . ?
C27 H27 0.9300 . ?
C55 H55 0.9300 . ?
C55 C67 1.383(5) . ?
C7 H7 0.9300 . ?
C57 H57 0.9300 . ?
C57 C59 1.384(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C15 1.513(4) . ?
C59 H59 0.9300 . ?
C15 C2 1.401(5) . ?
C15 C65 1.396(5) . ?
C61 H61 0.9300 . ?
C61 C33 1.394(5) . ?
C31 C63 1.381(6) . ?
C31 C73 1.403(5) . ?
C31 C77 1.529(5) . ?
C63 H63 0.9300 . ?
C63 C75 1.405(5) . ?
C2 C69 1.403(5) . ?
C65 H65 0.9300 . ?
C65 C37 1.387(5) . ?
C33 H33 0.9300 . ?
C33 C67 1.411(5) . ?
C67 H67 0.9300 . ?
C17 C69 1.357(6) . ?
C17 C9 1.519(5) . ?
C17 C37 1.416(5) . ?
C69 H69 0.9300 . ?
C35 H35 0.9300 . ?
C35 C73 1.406(5) . ?
C35 C19 1.385(6) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C19 1.535(5) . ?
C75 C19 1.405(5) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O2 H2 0.8202 . ?
O2 C85 1.312(11) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
O1 H1A 0.8208 . ?
O1 C43 1.385(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
Cl1 C87 1.754(6) . ?
Cl4 C87 1.731(6) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
Cl2 C11 1.629(18) . ?
Cl3 C11 1.855(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C58 O004 C79 117.1(2) . . ?
C86 O005 C71 116.4(3) . . ?
C88 O006 C5 117.1(3) . . ?
C80 O007 C39 117.4(2) . . ?
C37 O00A C41 117.2(3) . . ?
C75 O00B C81 117.6(3) . . ?
C2 O00C C21 117.4(3) . . ?
C18 C1 H1 118.5 . . ?
C18 C1 C52 123.0(2) . . ?
C52 C1 H1 118.5 . . ?
C24 C4 H4 119.7 . . ?
C38 C4 H4 119.7 . . ?
C38 C4 C24 120.7(2) . . ?
C34 C6 H6 119.6 . . ?
C36 C6 H6 119.6 . . ?
C36 C6 C34 120.8(3) . . ?
C26 C8 C38 118.4(2) . . ?
C26 C8 C48 121.9(2) . . ?
C38 C8 C48 119.3(2) . . ?
C73 O00I C83 116.2(3) . . ?
C16 C10 H10 118.8 . . ?
C16 C10 C72 122.5(2) . . ?
C72 C10 H10 118.8 . . ?
C36 C12 C40 118.4(2) . . ?
C36 C12 C50 121.8(2) . . ?
C40 C12 C50 119.4(2) . . ?
C74 C14 C54 119.4(2) . . ?
C84 C14 C54 121.6(2) . . ?
C84 C14 C74 119.1(3) . . ?
C10 C16 C34 116.5(2) . . ?
C10 C16 C52 119.2(2) . . ?
C52 C16 C34 124.1(2) . . ?
C1 C18 C24 116.3(2) . . ?
C72 C18 C1 119.1(2) . . ?
C72 C18 C24 124.3(2) . . ?
C50 C20 C56 123.5(2) . . ?
C50 C20 C62 121.6(3) . . ?
C56 C20 C62 114.9(2) . . ?
C24 C22 H22 119.3 . . ?
C26 C22 H22 119.3 . . ?
C26 C22 C24 121.3(2) . . ?
C4 C24 C18 120.0(2) . . ?
C4 C24 C22 118.1(2) . . ?
C22 C24 C18 121.4(2) . . ?
C8 C26 H26 119.8 . . ?
C22 C26 C8 120.4(2) . . ?
C22 C26 H26 119.8 . . ?
C66 C28 H28 119.7 . . ?
C80 C28 H28 119.7 . . ?
C80 C28 C66 120.6(3) . . ?
H30A C30 H30B 107.9 . . ?
C52 C30 H30A 109.3 . . ?
C52 C30 H30B 109.3 . . ?
C66 C30 H30A 109.3 . . ?
C66 C30 H30B 109.3 . . ?
C66 C30 C52 111.8(2) . . ?
C46 C32 H32 119.8 . . ?
C58 C32 H32 119.8 . . ?
C58 C32 C46 120.3(3) . . ?
C6 C34 C16 121.1(2) . . ?
C6 C34 C44 118.3(2) . . ?
C44 C34 C16 120.1(2) . . ?
C6 C36 H36 119.6 . . ?
C12 C36 C6 120.7(3) . . ?
C12 C36 H36 119.6 . . ?
C4 C38 C8 121.0(2) . . ?
C4 C38 H38 119.5 . . ?
C8 C38 H38 119.5 . . ?
C12 C40 H40 119.5 . . ?
C44 C40 C12 121.1(3) . . ?
C44 C40 H40 119.5 . . ?
H42A C42 H42B 108.0 . . ?
C46 C42 H42A 109.3 . . ?
C46 C42 H42B 109.3 . . ?
C46 C42 C72 111.6(2) . . ?
C72 C42 H42A 109.3 . . ?
C72 C42 H42B 109.3 . . ?
C34 C44 H44 119.7 . . ?
C40 C44 C34 120.6(3) . . ?
C40 C44 H44 119.7 . . ?
C32 C46 C42 120.0(2) . . ?
C86 C46 C32 118.7(3) . . ?
C86 C46 C42 121.2(2) . . ?
C54 C48 C8 128.8(3) . . ?
C54 C48 C78 117.4(2) . . ?
C78 C48 C8 113.8(2) . . ?
C20 C50 C12 129.2(3) . . ?
C20 C50 C76 117.2(2) . . ?
C76 C50 C12 113.5(2) . . ?
C1 C52 C30 118.7(2) . . ?
C16 C52 C1 117.9(2) . . ?
C16 C52 C30 123.3(2) . . ?
C48 C54 C14 121.0(3) . . ?
C48 C54 C68 124.2(2) . . ?
C68 C54 C14 114.8(2) . . ?
C64 C56 C20 120.3(3) . . ?
C61 C56 C20 120.9(3) . . ?
C61 C56 C64 118.6(3) . . ?
O004 C58 C32 122.8(3) . . ?
O004 C58 C51 116.4(3) . . ?
C32 C58 C51 120.8(3) . . ?
C68 C60 H60 119.8 . . ?
C23 C60 H60 119.8 . . ?
C23 C60 C68 120.5(3) . . ?
C45 C62 C20 119.7(3) . . ?
C13 C62 C20 121.4(3) . . ?
C13 C62 C45 118.9(3) . . ?
C56 C64 H64 119.6 . . ?
C55 C64 C56 120.8(3) . . ?
C55 C64 H64 119.6 . . ?
C28 C66 C30 120.1(2) . . ?
C88 C66 C28 118.4(3) . . ?
C88 C66 C30 121.5(2) . . ?
C60 C68 C54 121.0(3) . . ?
C47 C68 C54 120.0(3) . . ?
C47 C68 C60 118.9(3) . . ?
C82 C70 H70 120.0 . . ?
C82 C70 C53 119.9(3) . . ?
C53 C70 H70 120.0 . . ?
C10 C72 C42 118.1(2) . . ?
C18 C72 C10 118.2(2) . . ?
C18 C72 C42 123.7(2) . . ?
C14 C74 H74 119.8 . . ?
C53 C74 C14 120.4(3) . . ?
C53 C74 H74 119.8 . . ?
N2 C76 C50 176.2(3) . . ?
N1 C78 C48 176.9(3) . . ?
O007 C80 C28 123.4(3) . . ?
O007 C80 C25 115.8(3) . . ?
C28 C80 C25 120.8(3) . . ?
C70 C82 H82 120.0 . . ?
C70 C82 C84 119.9(3) . . ?
C84 C82 H82 120.0 . . ?
C14 C84 C82 120.4(3) . . ?
C14 C84 H84 119.8 . . ?
C82 C84 H84 119.8 . . ?
O005 C86 C46 116.3(3) . . ?
O005 C86 C27 122.8(3) . . ?
C27 C86 C46 121.0(3) . . ?
O006 C88 C66 115.7(3) . . ?
O006 C88 C3 123.6(3) . . ?
C3 C88 C66 120.7(3) . . ?
C49 C89 H89 120.3 . . ?
C7 C89 H89 120.3 . . ?
C7 C89 C49 119.4(3) . . ?
C62 C45 H45 119.8 . . ?
C49 C45 C62 120.4(3) . . ?
C49 C45 H45 119.8 . . ?
C60 C23 H23 119.9 . . ?
C60 C23 C59 120.2(3) . . ?
C59 C23 H23 119.9 . . ?
C68 C47 H47 119.7 . . ?
C68 C47 C57 120.7(3) . . ?
C57 C47 H47 119.7 . . ?
C88 C3 H3 119.3 . . ?
C25 C3 C88 121.3(3) . . ?
C25 C3 H3 119.3 . . ?
C89 C49 H49 119.9 . . ?
C45 C49 C89 120.2(3) . . ?
C45 C49 H49 119.9 . . ?
C80 C25 C77 121.1(3) . . ?
C3 C25 C80 118.2(3) . . ?
C3 C25 C77 120.5(3) . . ?
C58 C51 C29 121.9(3) . . ?
C27 C51 C58 118.4(3) . . ?
C27 C51 C29 119.6(3) . . ?
C62 C13 H13 119.8 . . ?
C7 C13 C62 120.4(3) . . ?
C7 C13 H13 119.8 . . ?
C70 C53 H53 119.9 . . ?
C74 C53 C70 120.3(3) . . ?
C74 C53 H53 119.9 . . ?
C86 C27 C51 120.8(3) . . ?
C86 C27 H27 119.6 . . ?
C51 C27 H27 119.6 . . ?
C64 C55 H55 119.9 . . ?
C67 C55 C64 120.3(3) . . ?
C67 C55 H55 119.9 . . ?
C89 C7 C13 120.7(3) . . ?
C89 C7 H7 119.6 . . ?
C13 C7 H7 119.6 . . ?
C47 C57 H57 120.0 . . ?
C59 C57 C47 120.0(3) . . ?
C59 C57 H57 120.0 . . ?
C51 C29 H29A 109.7 . . ?
C51 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C15 C29 C51 109.7(2) . . ?
C15 C29 H29A 109.7 . . ?
C15 C29 H29B 109.7 . . ?
C23 C59 H59 120.1 . . ?
C57 C59 C23 119.7(3) . . ?
C57 C59 H59 120.1 . . ?
C2 C15 C29 121.5(3) . . ?
C65 C15 C29 119.6(3) . . ?
C65 C15 C2 118.8(3) . . ?
C56 C61 H61 119.6 . . ?
C56 C61 C33 120.9(3) . . ?
C33 C61 H61 119.6 . . ?
C63 C31 C73 118.9(3) . . ?
C63 C31 C77 120.9(3) . . ?
C73 C31 C77 120.1(4) . . ?
C31 C63 H63 118.8 . . ?
C31 C63 C75 122.3(3) . . ?
C75 C63 H63 118.8 . . ?
O00C C2 C15 116.8(3) . . ?
O00C C2 C69 123.5(3) . . ?
C15 C2 C69 119.7(4) . . ?
C15 C65 H65 119.6 . . ?
C37 C65 C15 120.8(3) . . ?
C37 C65 H65 119.6 . . ?
C61 C33 H33 120.2 . . ?
C61 C33 C67 119.6(3) . . ?
C67 C33 H33 120.2 . . ?
C55 C67 C33 119.8(3) . . ?
C55 C67 H67 120.1 . . ?
C33 C67 H67 120.1 . . ?
C69 C17 C9 121.3(3) . . ?
C69 C17 C37 119.1(3) . . ?
C37 C17 C9 119.6(4) . . ?
C2 C69 H69 119.2 . . ?
C17 C69 C2 121.7(3) . . ?
C17 C69 H69 119.2 . . ?
C73 C35 H35 118.9 . . ?
C19 C35 H35 118.9 . . ?
C19 C35 C73 122.2(3) . . ?
O005 C71 H71A 109.5 . . ?
O005 C71 H71B 109.5 . . ?
O005 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C17 C9 H9A 109.0 . . ?
C17 C9 H9B 109.0 . . ?
C17 C9 C19 113.1(3) . . ?
H9A C9 H9B 107.8 . . ?
C19 C9 H9A 109.0 . . ?
C19 C9 H9B 109.0 . . ?
O00I C73 C31 117.1(3) . . ?
O00I C73 C35 124.0(3) . . ?
C31 C73 C35 118.9(4) . . ?
O00A C37 C65 123.0(3) . . ?
O00A C37 C17 117.1(3) . . ?
C65 C37 C17 119.9(4) . . ?
O00B C75 C63 124.7(3) . . ?
O00B C75 C19 116.4(3) . . ?
C63 C75 C19 118.9(4) . . ?
C35 C19 C9 121.4(3) . . ?
C35 C19 C75 118.7(3) . . ?
C75 C19 C9 119.9(4) . . ?
C25 C77 C31 109.8(2) . . ?
C25 C77 H77A 109.7 . . ?
C25 C77 H77B 109.7 . . ?
C31 C77 H77A 109.7 . . ?
C31 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
O007 C39 H39A 109.5 . . ?
O007 C39 H39B 109.5 . . ?
O007 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O004 C79 H79A 109.5 . . ?
O004 C79 H79B 109.5 . . ?
O004 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O006 C5 H5A 109.5 . . ?
O006 C5 H5B 109.5 . . ?
O006 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O00B C81 H81A 109.5 . . ?
O00B C81 H81B 109.5 . . ?
O00B C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O00A C41 H41A 109.5 . . ?
O00A C41 H41B 109.5 . . ?
O00A C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O00I C83 H83A 109.5 . . ?
O00I C83 H83B 109.5 . . ?
O00I C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O00C C21 H21A 109.5 . . ?
O00C C21 H21B 109.5 . . ?
O00C C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C85 O2 H2 99.9 . . ?
O2 C85 H85A 109.5 . . ?
O2 C85 H85B 109.5 . . ?
O2 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C43 O1 H1A 106.9 . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl1 C87 H87A 108.7 . . ?
Cl1 C87 H87B 108.7 . . ?
Cl4 C87 Cl1 114.3(4) . . ?
Cl4 C87 H87A 108.7 . . ?
Cl4 C87 H87B 108.7 . . ?
H87A C87 H87B 107.6 . . ?
Cl2 C11 Cl3 106.6(10) . . ?
Cl2 C11 H11A 110.4 . . ?
Cl2 C11 H11B 110.4 . . ?
Cl3 C11 H11A 110.4 . . ?
Cl3 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?

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
O004 C58 C51 C27 -179.6(2) . . . . ?
O004 C58 C51 C29 -4.2(4) . . . . ?
O005 C86 C27 C51 179.8(3) . . . . ?
O006 C88 C3 C25 -180.0(3) . . . . ?
O007 C80 C25 C3 179.8(2) . . . . ?
O007 C80 C25 C77 -5.4(4) . . . . ?
O00B C75 C19 C35 -178.0(3) . . . . ?
O00B C75 C19 C9 2.4(4) . . . . ?
O00C C2 C69 C17 178.6(3) . . . . ?
C1 C18 C24 C4 116.1(3) . . . . ?
C1 C18 C24 C22 -55.9(3) . . . . ?
C1 C18 C72 C10 -0.8(4) . . . . ?
C1 C18 C72 C42 178.0(2) . . . . ?
C6 C34 C44 C40 3.7(4) . . . . ?
C8 C48 C54 C14 171.4(2) . . . . ?
C8 C48 C54 C68 -11.8(4) . . . . ?
C10 C16 C34 C6 -57.4(3) . . . . ?
C10 C16 C34 C44 115.2(3) . . . . ?
C10 C16 C52 C1 -0.6(4) . . . . ?
C10 C16 C52 C30 179.4(2) . . . . ?
C12 C40 C44 C34 -0.6(4) . . . . ?
C14 C54 C68 C60 126.6(3) . . . . ?
C14 C54 C68 C47 -48.1(3) . . . . ?
C14 C74 C53 C70 -2.2(5) . . . . ?
C16 C10 C72 C18 -1.7(4) . . . . ?
C16 C10 C72 C42 179.4(2) . . . . ?
C16 C34 C44 C40 -169.1(2) . . . . ?
C18 C1 C52 C16 -2.0(4) . . . . ?
C18 C1 C52 C30 178.0(2) . . . . ?
C20 C56 C64 C55 -172.6(2) . . . . ?
C20 C56 C61 C33 174.7(3) . . . . ?
C20 C62 C45 C49 178.7(3) . . . . ?
C20 C62 C13 C7 -176.6(3) . . . . ?
C24 C4 C38 C8 -0.1(4) . . . . ?
C24 C18 C72 C10 173.0(2) . . . . ?
C24 C18 C72 C42 -8.2(4) . . . . ?
C24 C22 C26 C8 0.9(4) . . . . ?
C26 C8 C38 C4 -2.3(4) . . . . ?
C26 C8 C48 C54 -35.5(4) . . . . ?
C26 C8 C48 C78 141.3(3) . . . . ?
C26 C22 C24 C4 -3.2(4) . . . . ?
C26 C22 C24 C18 169.0(2) . . . . ?
C28 C66 C88 O006 179.5(2) . . . . ?
C28 C66 C88 C3 -0.5(4) . . . . ?
C28 C80 C25 C3 1.4(4) . . . . ?
C28 C80 C25 C77 176.1(3) . . . . ?
C30 C66 C88 O006 -2.2(4) . . . . ?
C30 C66 C88 C3 177.8(3) . . . . ?
C32 C46 C86 O005 179.8(2) . . . . ?
C32 C46 C86 C27 0.9(4) . . . . ?
C32 C58 C51 C27 1.0(4) . . . . ?
C32 C58 C51 C29 176.4(3) . . . . ?
C34 C6 C36 C12 0.1(4) . . . . ?
C34 C16 C52 C1 174.4(2) . . . . ?
C34 C16 C52 C30 -5.6(4) . . . . ?
C36 C6 C34 C16 169.3(2) . . . . ?
C36 C6 C34 C44 -3.5(4) . . . . ?
C36 C12 C40 C44 -2.7(4) . . . . ?
C36 C12 C50 C20 -36.3(4) . . . . ?
C36 C12 C50 C76 140.6(3) . . . . ?
C38 C4 C24 C18 -169.5(2) . . . . ?
C38 C4 C24 C22 2.7(4) . . . . ?
C38 C8 C26 C22 1.8(4) . . . . ?
C38 C8 C48 C54 152.0(3) . . . . ?
C38 C8 C48 C78 -31.2(3) . . . . ?
C40 C12 C36 C6 3.0(4) . . . . ?
C40 C12 C50 C20 151.4(3) . . . . ?
C40 C12 C50 C76 -31.8(4) . . . . ?
C42 C46 C86 O005 -2.3(4) . . . . ?
C42 C46 C86 C27 178.8(2) . . . . ?
C46 C32 C58 O004 179.1(2) . . . . ?
C46 C32 C58 C51 -1.5(4) . . . . ?
C46 C42 C72 C10 87.1(3) . . . . ?
C46 C42 C72 C18 -91.7(3) . . . . ?
C46 C86 C27 C51 -1.4(4) . . . . ?
C48 C8 C26 C22 -170.7(2) . . . . ?
C48 C8 C38 C4 170.5(2) . . . . ?
C48 C54 C68 C60 -50.4(4) . . . . ?
C48 C54 C68 C47 134.8(3) . . . . ?
C50 C12 C36 C6 -169.5(2) . . . . ?
C50 C12 C40 C44 169.9(2) . . . . ?
C50 C20 C56 C64 -53.9(4) . . . . ?
C50 C20 C56 C61 131.4(3) . . . . ?
C50 C20 C62 C45 116.5(3) . . . . ?
C50 C20 C62 C13 -65.1(4) . . . . ?
C52 C1 C18 C24 -171.6(2) . . . . ?
C52 C1 C18 C72 2.7(4) . . . . ?
C52 C16 C34 C6 127.4(3) . . . . ?
C52 C16 C34 C44 -59.9(4) . . . . ?
C52 C30 C66 C28 92.3(3) . . . . ?
C52 C30 C66 C88 -85.9(3) . . . . ?
C54 C14 C74 C53 -179.3(3) . . . . ?
C54 C14 C84 C82 -178.5(3) . . . . ?
C54 C68 C47 C57 174.5(3) . . . . ?
C56 C20 C50 C12 -12.2(4) . . . . ?
C56 C20 C50 C76 171.0(3) . . . . ?
C56 C20 C62 C45 -60.9(4) . . . . ?
C56 C20 C62 C13 117.4(3) . . . . ?
C56 C64 C55 C67 -2.4(4) . . . . ?
C56 C61 C33 C67 -1.7(5) . . . . ?
C58 C32 C46 C42 -177.4(2) . . . . ?
C58 C32 C46 C86 0.5(4) . . . . ?
C58 C51 C27 C86 0.4(4) . . . . ?
C58 C51 C29 C15 -90.4(3) . . . . ?
C60 C68 C47 C57 -0.4(4) . . . . ?
C60 C23 C59 C57 -0.3(5) . . . . ?
C62 C20 C50 C12 170.6(3) . . . . ?
C62 C20 C50 C76 -6.2(4) . . . . ?
C62 C20 C56 C64 123.5(3) . . . . ?
C62 C20 C56 C61 -51.3(4) . . . . ?
C62 C45 C49 C89 -2.0(5) . . . . ?
C62 C13 C7 C89 -2.3(5) . . . . ?
C64 C56 C61 C33 -0.2(4) . . . . ?
C64 C55 C67 C33 0.5(5) . . . . ?
C66 C28 C80 O007 179.8(3) . . . . ?
C66 C28 C80 C25 -1.9(4) . . . . ?
C66 C30 C52 C1 89.1(3) . . . . ?
C66 C30 C52 C16 -90.9(3) . . . . ?
C66 C88 C3 C25 0.0(4) . . . . ?
C68 C60 C23 C59 -1.4(4) . . . . ?
C68 C47 C57 C59 -1.3(5) . . . . ?
C70 C82 C84 C14 -2.2(5) . . . . ?
C72 C10 C16 C34 -172.9(2) . . . . ?
C72 C10 C16 C52 2.4(4) . . . . ?
C72 C18 C24 C4 -57.8(4) . . . . ?
C72 C18 C24 C22 130.2(3) . . . . ?
C72 C42 C46 C32 91.7(3) . . . . ?
C72 C42 C46 C86 -86.2(3) . . . . ?
C74 C14 C54 C48 123.5(3) . . . . ?
C74 C14 C54 C68 -53.7(4) . . . . ?
C74 C14 C84 C82 1.5(4) . . . . ?
C78 C48 C54 C14 -5.4(4) . . . . ?
C78 C48 C54 C68 171.5(2) . . . . ?
C80 C28 C66 C30 -176.9(2) . . . . ?
C80 C28 C66 C88 1.4(4) . . . . ?
C80 C25 C77 C31 -89.0(4) . . . . ?
C82 C70 C53 C74 1.5(5) . . . . ?
C84 C14 C54 C48 -56.5(4) . . . . ?
C84 C14 C54 C68 126.4(3) . . . . ?
C84 C14 C74 C53 0.6(4) . . . . ?
C88 C3 C25 C80 -0.4(4) . . . . ?
C88 C3 C25 C77 -175.2(3) . . . . ?
C45 C62 C13 C7 1.8(5) . . . . ?
C23 C60 C68 C54 -173.0(2) . . . . ?
C23 C60 C68 C47 1.8(4) . . . . ?
C47 C57 C59 C23 1.7(5) . . . . ?
C3 C25 C77 C31 85.7(4) . . . . ?
C49 C89 C7 C13 0.6(5) . . . . ?
C51 C29 C15 C2 -91.8(4) . . . . ?
C51 C29 C15 C65 84.0(4) . . . . ?
C13 C62 C45 C49 0.3(5) . . . . ?
C53 C70 C82 C84 0.6(5) . . . . ?
C27 C51 C29 C15 85.0(4) . . . . ?
C7 C89 C49 C45 1.6(5) . . . . ?
C29 C51 C27 C86 -175.1(3) . . . . ?
C29 C15 C2 O00C -2.1(4) . . . . ?
C29 C15 C2 C69 177.3(3) . . . . ?
C29 C15 C65 C37 -175.8(3) . . . . ?
C15 C2 C69 C17 -0.8(5) . . . . ?
C15 C65 C37 O00A 177.5(3) . . . . ?
C15 C65 C37 C17 -2.4(5) . . . . ?
C61 C56 C64 C55 2.2(4) . . . . ?
C61 C33 C67 C55 1.6(5) . . . . ?
C31 C63 C75 O00B 176.8(3) . . . . ?
C31 C63 C75 C19 -2.9(5) . . . . ?
C63 C31 C73 O00I -179.0(3) . . . . ?
C63 C31 C73 C35 3.5(5) . . . . ?
C63 C31 C77 C25 85.1(4) . . . . ?
C63 C75 C19 C35 1.7(5) . . . . ?
C63 C75 C19 C9 -177.9(3) . . . . ?
C2 C15 C65 C37 0.1(5) . . . . ?
C65 C15 C2 O00C -178.0(3) . . . . ?
C65 C15 C2 C69 1.5(5) . . . . ?
C17 C9 C19 C35 93.7(4) . . . . ?
C17 C9 C19 C75 -86.7(4) . . . . ?
C69 C17 C9 C19 93.7(4) . . . . ?
C69 C17 C37 O00A -176.9(3) . . . . ?
C69 C17 C37 C65 3.0(5) . . . . ?
C71 O005 C86 C46 150.9(3) . . . . ?
C71 O005 C86 C27 -30.2(4) . . . . ?
C9 C17 C69 C2 179.5(3) . . . . ?
C9 C17 C37 O00A 2.3(4) . . . . ?
C9 C17 C37 C65 -177.8(3) . . . . ?
C73 C31 C63 C75 0.3(5) . . . . ?
C73 C31 C77 C25 -90.0(4) . . . . ?
C73 C35 C19 C9 -178.3(3) . . . . ?
C73 C35 C19 C75 2.1(5) . . . . ?
C37 C17 C69 C2 -1.4(5) . . . . ?
C37 C17 C9 C19 -85.5(4) . . . . ?
C19 C35 C73 O00I 177.9(3) . . . . ?
C19 C35 C73 C31 -4.7(5) . . . . ?
C77 C31 C63 C75 -174.8(3) . . . . ?
C77 C31 C73 O00I -3.9(4) . . . . ?
C77 C31 C73 C35 178.6(3) . . . . ?
C39 O007 C80 C28 -10.7(4) . . . . ?
C39 O007 C80 C25 170.9(3) . . . . ?
C79 O004 C58 C32 -7.9(4) . . . . ?
C79 O004 C58 C51 172.7(3) . . . . ?
C5 O006 C88 C66 153.1(3) . . . . ?
C5 O006 C88 C3 -26.9(4) . . . . ?
C81 O00B C75 C63 -10.1(5) . . . . ?
C81 O00B C75 C19 169.5(3) . . . . ?
C41 O00A C37 C65 -9.1(4) . . . . ?
C41 O00A C37 C17 170.8(3) . . . . ?
C83 O00I C73 C31 148.6(3) . . . . ?
C83 O00I C73 C35 -34.0(5) . . . . ?
C21 O00C C2 C15 170.7(3) . . . . ?
C21 O00C C2 C69 -8.8(5) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.279 576.1 111.9 '6 CH3OH'
2 0.500 0.000 -0.757 576.1 111.9 '6 CH3OH'

_vrf_PLAT084_yzq_0m              
;PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Poor quality crystals -several tried, best result presented.
;
_vrf_PLAT420_yzq_0m              
;PROBLEM: D-H Bond Without Acceptor  O2       --H2       .     Please Check 
RESPONSE: There is no strong Q peak near the oxygen atom as a receptor.
;
####################################################################### 
# 
# 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_TPAN-P5-CH3COOH
_database_code_depnum_ccdc_archive 'CCDC 2488768'
loop_
_audit_author_name
_audit_author_address
'Menghao Li'
;Jilin University
China
;
_audit_update_record             
;
2025-09-24 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_audit_creation_date             2025-08-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C H2 Cl2, C85 H72 N2 O8, 0.75(C2 H4 O2), 0.75(C2 H3 O2), 0.6[H2O]'
_chemical_formula_sum            'C90 H82 Cl2 N2 O12'
_chemical_formula_weight         1454.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_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                   45.8868(17)
_cell_length_b                   13.1150(5)
_cell_length_c                   33.8049(13)
_cell_angle_alpha                90
_cell_angle_beta                 132.234(2)
_cell_angle_gamma                90
_cell_volume                     15062.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.8719.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6128
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            89425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.703
_diffrn_reflns_theta_min         2.601
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9926
_reflns_number_total             13866
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         13866
_refine_ls_number_restraints     628
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1384P)²+8.0119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9-C87 = O10-C87
 1.26 with sigma of 0.02
 C98-C97
 1.54 with sigma of 0.01
 O19-C98
 2.5 with sigma of 0.01
 O20-C98
 2.5 with sigma of 0.01
 C87-C88
 1.5 with sigma of 0.02
 C95-C96
 1.54 with sigma of 0.01
 O11-C89 = O12-C89
 1.26 with sigma of 0.02
 C89-C90
 1.5 with sigma of 0.02
 O17-C95 = O18-C95
 1.26 with sigma of 0.02
 C95-O18
 1.45 with sigma of 0.01
 O19-C97
 1.45 with sigma of 0.01
 O20-C97
 1.2 with sigma of 0.01
 O18-O17
 2.3 with sigma of 0.01
 O16-C94
 1.2 with sigma of 0.01
 O15-C94
 1.45 with sigma of 0.01
 O17-C96
 2.38 with sigma of 0.04
 O18-C96
 2.39 with sigma of 0.04
 O10-C88
 2.39 with sigma of 0.04
 O9-C88
 2.38 with sigma of 0.04
 O9-O10
 2.19 with sigma of 0.04
 O11-O12
 2.19 with sigma of 0.04
 O11-C90
 2.38 with sigma of 0.04
 O12-C90
 2.39 with sigma of 0.04
 O17-O18
 2.19 with sigma of 0.04
 C95-C96 \\sim C97-C98
 with sigma of 0.02
 O17-C96 \\sim O19-C98
 with sigma of 0.04
 O18-C96 \\sim O20-C98
 with sigma of 0.04
 O10-C88 \\sim O16-C93
 with sigma of 0.04
 O10-C87 \\sim O16-C94
 with sigma of 0.02
 O17-C96 \\sim C96-O18
 with sigma of 0.04
 O9-O10 \\sim O15-O16
 with sigma of 0.04
 O9-C88 \\sim C88-O10
 with sigma of 0.04
 C87-O9 \\sim C87-O10
 with sigma of 0.02
 C87-C88 \\sim C94-C93
 with sigma of 0.02
 O9-C88 \\sim O15-C93
 with sigma of 0.04
 C89-O11 \\sim C89-O12
 with sigma of 0.02
 O11-C90 \\sim C90-O12
 with sigma of 0.04
 O11-C89 \\sim O13-C91
 with sigma of 0.02
 O12-C89 \\sim O14-C91
 with sigma of 0.02
 C89-C90 \\sim C91-C92
 with sigma of 0.02
 O11-O12 \\sim O13-O14
 with sigma of 0.04
 O11-C90 \\sim O13-C92
 with sigma of 0.04
 O12-C90 \\sim O14-C92
 with sigma of 0.04
 O9-C87 \\sim O15-C94
 with sigma of 0.02
 C95-O17 \\sim C95-O18
 with sigma of 0.02
 O17-C95 \\sim O19-C97
 with sigma of 0.02
 O18-C95 \\sim O20-C97
 with sigma of 0.02
 O17-O18 \\sim O19-O20
 with sigma of 0.04
 Cl1-C86 \\sim Cl3-C99
 with sigma of 0.02
 Cl2-C86 \\sim Cl4-C99
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl3-Cl4
 with sigma of 0.04
3. Restrained planarity
 O17, O18, C95, C96
 with sigma of 0.1
 O9, O10, C87, C88
 with sigma of 0.1
 O11, O12, C89, C90
 with sigma of 0.1
4. Rigid bond restraints
 C94, O16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O19 \\sim C97 \\sim O20 \\sim C98 \\sim C96 \\sim O17 \\sim C95 \\sim O18:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O17 \\sim O18 \\sim C95 \\sim C96: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C88 \\sim O9 \\sim C87 \\sim O10 \\sim O15 \\sim C93 \\sim C94 \\sim O16:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O9 \\sim O10 \\sim C87 \\sim C88: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O11 \\sim O12 \\sim C89 \\sim C90: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C92 \\sim C91 \\sim O13 \\sim O14 \\sim C90 \\sim O11 \\sim C89 \\sim O12:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O16 \\sim C93 \\sim C94 \\sim O15 \\sim O17 \\sim C95 \\sim O18 \\sim C96 \\sim
O10 \\sim O9 \\sim C87 \\sim C88 \\sim O19 \\sim C97 \\sim O20 \\sim C98:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O20) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C95) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(C96)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C87) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(O15) \\sim Ueq,
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C94) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 O17, O18, C95, C96
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, O10, C87, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, O12, C89, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C86(0.5) H86A(0.5) H86B(0.5) O9(0.35) O10(0.35)
 H10(0.35) C87(0.35) C88(0.35) H88A(0.35) H88B(0.35) H88C(0.35) O11(0.25)
 H11A(0.25) O12(0.25) C89(0.25) C90(0.25) H90A(0.25) H90B(0.25) H90C(0.25)
 C91(0.25) O13(0.25) O14(0.25) H14(0.25) C92(0.25) H92A(0.25) H92B(0.25)
 H92C(0.25) C93(0.3) H93A(0.3) H93B(0.3) H93C(0.3) O15(0.3) H15(0.3) C94(0.3)
 O16(0.3) O17(0.5) O18(0.5) H18A(0.5) C95(0.5) C96(0.5) H96A(0.5) H96B(0.5)
 H96C(0.5) O19(0.35) H19(0.35) C97(0.35) O20(0.35) C98(0.35) H98A(0.35)
 H98B(0.35) H98C(0.35) C99(0.5) H99A(0.5) H99B(0.5) Cl3(0.5) Cl4(0.5)
8.a Riding coordinates:
 O10(H10), C88(H88A,H88B,H88C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C)
8.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C30(H30A,H30B), C36(H36A,H36B), C54(H54A,H54B), C65(H65A,
 H65B), C86(H86A,H86B), C99(H99A,H99B)
8.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C11(H11), C18(H18), C22(H22), C24(H24), C26(H26), C27(H27),
 C28(H28), C34(H34), C35(H35), C37(H37), C41(H41), C43(H43), C45(H45), C48(H48),
  C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C72(H72),
  C73(H73), C74(H74), C76(H76), C77(H77), C79(H79), C80(H80), C81(H81)
8.d Tetrahedral OH refined with riding coordinates:
 O11(H11A), O14(H14), O15(H15), O18(H18A), O19(H19)
8.e Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C75(H75A,H75B,H75C), C78(H78A,H78B,
 H78C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,
 H85B,H85C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C)
;
_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
Cl1 Cl 0.80921(5) 0.42957(12) 0.71544(6) 0.0514(3) Uani 0.5 1 d D . P A 1
Cl2 Cl 0.77463(15) 0.6213(4) 0.70839(17) 0.1155(11) Uani 0.5 1 d D . P A 1
O1 O 0.73917(6) 0.14915(15) 0.61923(8) 0.0557(5) Uani 1 1 d . . . . .
O2 O 0.87010(7) 0.16381(16) 0.80880(9) 0.0627(5) Uani 1 1 d . . . . .
O3 O 0.75157(7) 0.34526(17) 0.77463(8) 0.0644(6) Uani 1 1 d . . . . .
O4 O 0.87426(6) 0.54820(17) 0.87872(9) 0.0652(6) Uani 1 1 d . . . . .
O5 O 0.86239(7) 0.68168(18) 0.62595(10) 0.0672(6) Uani 1 1 d . . . . .
O6 O 0.71661(7) 0.74978(18) 0.56010(10) 0.0692(6) Uani 1 1 d . . . . .
O7 O 0.92425(7) 0.46642(18) 0.78687(9) 0.0700(6) Uani 1 1 d . . . . .
O8 O 0.86936(8) 0.84346(17) 0.78316(10) 0.0748(6) Uani 1 1 d . . . . .
C1 C 0.54595(7) 0.6257(2) 0.53210(10) 0.0429(5) Uani 1 1 d . . . . .
C2 C 0.68868(7) 0.38020(19) 0.56108(9) 0.0398(5) Uani 1 1 d . . . . .
C3 C 0.63541(7) 0.50318(19) 0.53689(10) 0.0397(5) Uani 1 1 d . . . . .
C4 C 0.64241(7) 0.5195(2) 0.58348(10) 0.0427(5) Uani 1 1 d . . . . .
H4 H 0.667766 0.505378 0.617132 0.051 Uiso 1 1 calc R U . . .
N1 N 0.86120(8) 0.4405(2) 0.50085(11) 0.0644(7) Uani 1 1 d . . . . .
C5 C 0.66745(7) 0.47153(19) 0.53859(9) 0.0400(5) Uani 1 1 d . . . . .
C6 C 0.57622(7) 0.57853(19) 0.53343(10) 0.0410(5) Uani 1 1 d . . . . .
C7 C 0.72886(7) 0.4318(2) 0.54092(9) 0.0423(5) Uani 1 1 d . . . . .
C8 C 0.71883(7) 0.3629(2) 0.56110(10) 0.0424(5) Uani 1 1 d . . . . .
H8 H 0.733112 0.300805 0.575712 0.051 Uiso 1 1 calc R U . . .
C9 C 0.74299(8) 0.20010(19) 0.65810(10) 0.0437(5) Uani 1 1 d . . . . .
C10 C 0.52600(7) 0.7123(2) 0.50572(10) 0.0430(5) Uani 1 1 d . . . . .
C11 C 0.61327(7) 0.5556(2) 0.58170(10) 0.0429(5) Uani 1 1 d . . . . .
H11 H 0.618743 0.564825 0.614018 0.051 Uiso 1 1 calc R U . . .
C12 C 0.82784(7) 0.3472(2) 0.55835(10) 0.0450(6) Uani 1 1 d . . . . .
N2 N 0.53620(8) 0.5298(2) 0.58922(12) 0.0684(7) Uani 1 1 d . . . . .
C13 C 0.49373(7) 0.7522(2) 0.50160(10) 0.0443(6) Uani 1 1 d . . . . .
C14 C 0.53962(8) 0.5743(2) 0.56338(11) 0.0502(6) Uani 1 1 d . . . . .
C15 C 0.76271(7) 0.4030(2) 0.54569(10) 0.0429(5) Uani 1 1 d . . . . .
C16 C 0.68003(7) 0.2972(2) 0.58299(10) 0.0441(6) Uani 1 1 d . . . . .
H16A H 0.672221 0.234757 0.561420 0.053 Uiso 1 1 calc R U . . .
H16B H 0.657310 0.318689 0.578604 0.053 Uiso 1 1 calc R U . . .
C17 C 0.71409(7) 0.27133(19) 0.64135(10) 0.0424(5) Uani 1 1 d . . . . .
C18 C 0.67745(7) 0.5401(2) 0.51768(10) 0.0440(5) Uani 1 1 d . . . . .
H18 H 0.662627 0.601287 0.501889 0.053 Uiso 1 1 calc R U . . .
C19 C 0.70794(8) 0.5237(2) 0.51877(10) 0.0445(6) Uani 1 1 d . . . . .
C20 C 0.53624(8) 0.7744(2) 0.48004(11) 0.0467(6) Uani 1 1 d . . . . .
C21 C 0.77654(8) 0.2289(2) 0.75107(10) 0.0451(6) Uani 1 1 d . . . . .
C22 C 0.71697(8) 0.3197(2) 0.68075(11) 0.0465(6) Uani 1 1 d . . . . .
H22 H 0.697466 0.367966 0.670329 0.056 Uiso 1 1 calc R U . . .
C23 C 0.90052(8) 0.4294(2) 0.85856(10) 0.0515(6) Uani 1 1 d . . . . .
C24 C 0.49301(8) 0.8554(2) 0.51093(11) 0.0495(6) Uani 1 1 d . . . . .
H24 H 0.512960 0.899478 0.519363 0.059 Uiso 1 1 calc R U . . .
C25 C 0.86341(7) 0.3286(2) 0.56559(11) 0.0457(6) Uani 1 1 d . . . . .
C26 C 0.77359(8) 0.1800(2) 0.71215(11) 0.0462(6) Uani 1 1 d . . . . .
H26 H 0.793042 0.131313 0.722729 0.055 Uiso 1 1 calc R U . . .
C27 C 0.79866(8) 0.3774(2) 0.59549(10) 0.0487(6) Uani 1 1 d . . . . .
H27 H 0.801294 0.379132 0.625862 0.058 Uiso 1 1 calc R U . . .
C28 C 0.56862(7) 0.5611(2) 0.48690(10) 0.0479(6) Uani 1 1 d . . . . .
H28 H 0.543103 0.574442 0.453344 0.057 Uiso 1 1 calc R U . . .
C29 C 0.91244(8) 0.5846(2) 0.82681(11) 0.0535(7) Uani 1 1 d . . . . .
C30 C 0.81120(8) 0.2094(2) 0.80943(11) 0.0507(6) Uani 1 1 d . . . . .
H30A H 0.820529 0.138518 0.814389 0.061 Uiso 1 1 calc R U . . .
H30B H 0.803106 0.218026 0.829983 0.061 Uiso 1 1 calc R U . . .
C31 C 0.87251(8) 0.4518(2) 0.86159(11) 0.0525(6) Uani 1 1 d . . . . .
C32 C 0.89350(8) 0.1903(2) 0.63327(12) 0.0502(6) Uani 1 1 d . . . . .
C33 C 0.93084(8) 0.2673(2) 0.61128(11) 0.0502(6) Uani 1 1 d . . . . .
C34 C 0.59788(7) 0.5244(2) 0.48862(10) 0.0472(6) Uani 1 1 d . . . . .
H34 H 0.592090 0.513642 0.456167 0.057 Uiso 1 1 calc R U . . .
C35 C 0.84510(8) 0.3791(2) 0.84806(11) 0.0523(6) Uani 1 1 d . . . . .
H35 H 0.826546 0.395406 0.851172 0.063 Uiso 1 1 calc R U . . .
C36 C 0.71939(9) 0.6107(2) 0.50118(11) 0.0517(6) Uani 1 1 d . . . . .
H36A H 0.724444 0.582608 0.479085 0.062 Uiso 1 1 calc R U . . .
H36B H 0.697231 0.659430 0.478910 0.062 Uiso 1 1 calc R U . . .
C37 C 0.75965(8) 0.3970(2) 0.50209(11) 0.0490(6) Uani 1 1 d . . . . .
H37 H 0.735140 0.411027 0.467353 0.059 Uiso 1 1 calc R U . . .
C38 C 0.86358(8) 0.3903(2) 0.53059(11) 0.0495(6) Uani 1 1 d . . . . .
C39 C 0.74746(8) 0.2990(2) 0.73450(11) 0.0470(6) Uani 1 1 d . . . . .
C40 C 0.84428(8) 0.2832(2) 0.83007(10) 0.0491(6) Uani 1 1 d . . . . .
C41 C 0.83054(8) 0.3495(2) 0.60180(11) 0.0501(6) Uani 1 1 d . . . . .
H41 H 0.854636 0.331702 0.636259 0.060 Uiso 1 1 calc R U . . .
C42 C 0.89401(7) 0.2658(2) 0.60147(11) 0.0463(6) Uani 1 1 d . . . . .
C43 C 0.90019(8) 0.3324(2) 0.84181(11) 0.0540(7) Uani 1 1 d . . . . .
H43 H 0.919613 0.314858 0.840491 0.065 Uiso 1 1 calc R U . . .
C44 C 0.75540(9) 0.6660(2) 0.54825(11) 0.0496(6) Uani 1 1 d . . . . .
C45 C 0.79190(8) 0.3706(2) 0.50842(11) 0.0506(6) Uani 1 1 d . . . . .
H45 H 0.789282 0.368694 0.478066 0.061 Uiso 1 1 calc R U . . .
C46 C 0.87224(8) 0.2608(2) 0.82697(11) 0.0516(6) Uani 1 1 d . . . . .
C47 C 0.82569(9) 0.6941(2) 0.60935(12) 0.0540(7) Uani 1 1 d . . . . .
C48 C 0.46380(8) 0.6893(2) 0.48821(12) 0.0551(7) Uani 1 1 d . . . . .
H48 H 0.463742 0.618899 0.481553 0.066 Uiso 1 1 calc R U . . .
C49 C 0.90945(9) 0.5601(2) 0.78398(12) 0.0553(7) Uani 1 1 d . . . . .
C50 C 0.89890(9) 0.6797(2) 0.82616(12) 0.0564(7) Uani 1 1 d . . . . .
H50 H 0.900792 0.698494 0.854960 0.068 Uiso 1 1 calc R U . . .
C51 C 0.88267(9) 0.7480(2) 0.78465(13) 0.0567(7) Uani 1 1 d . . . . .
C52 C 0.79185(9) 0.6497(2) 0.56384(11) 0.0507(6) Uani 1 1 d . . . . .
H52 H 0.793495 0.607049 0.542676 0.061 Uiso 1 1 calc R U . . .
C53 C 0.78779(10) 0.7734(2) 0.62545(13) 0.0577(7) Uani 1 1 d . . . . .
H53 H 0.786169 0.816450 0.646512 0.069 Uiso 1 1 calc R U . . .
C54 C 0.92986(8) 0.5099(2) 0.87195(11) 0.0566(7) Uani 1 1 d . . . . .
H54A H 0.939451 0.547767 0.904118 0.068 Uiso 1 1 calc R U . . .
H54B H 0.952761 0.475662 0.880510 0.068 Uiso 1 1 calc R U . . .
C55 C 0.89324(9) 0.6274(2) 0.74250(12) 0.0606(7) Uani 1 1 d . . . . .
H55 H 0.891508 0.608380 0.713857 0.073 Uiso 1 1 calc R U . . .
C56 C 0.57473(9) 0.8097(2) 0.51021(14) 0.0608(7) Uani 1 1 d . . . . .
H56 H 0.594148 0.795251 0.547355 0.073 Uiso 1 1 calc R U . . .
C57 C 0.75379(9) 0.7319(2) 0.57925(12) 0.0559(7) Uani 1 1 d . . . . .
C58 C 0.87930(9) 0.7228(2) 0.74149(12) 0.0571(7) Uani 1 1 d . . . . .
C59 C 0.82453(9) 0.7542(2) 0.64225(12) 0.0559(7) Uani 1 1 d . . . . .
C60 C 0.46372(10) 0.8943(3) 0.50806(12) 0.0596(7) Uani 1 1 d . . . . .
H60 H 0.463921 0.964259 0.515471 0.071 Uiso 1 1 calc R U . . .
C61 C 0.92505(10) 0.1841(2) 0.68840(13) 0.0600(7) Uani 1 1 d . . . . .
H61 H 0.946813 0.228794 0.705006 0.072 Uiso 1 1 calc R U . . .
C62 C 0.86263(10) 0.1212(2) 0.60936(14) 0.0621(8) Uani 1 1 d . . . . .
H62 H 0.841058 0.122929 0.571814 0.075 Uiso 1 1 calc R U . . .
C63 C 0.50771(10) 0.7977(3) 0.42618(13) 0.0627(8) Uani 1 1 d . . . . .
H63 H 0.481286 0.776120 0.405807 0.075 Uiso 1 1 calc R U . . .
C64 C 0.43425(9) 0.8313(3) 0.49446(13) 0.0651(8) Uani 1 1 d . . . . .
H64 H 0.413803 0.858393 0.491844 0.078 Uiso 1 1 calc R U . . .
C65 C 0.86152(10) 0.7951(2) 0.69519(14) 0.0638(8) Uani 1 1 d . . . . .
H65A H 0.855299 0.860512 0.702749 0.077 Uiso 1 1 calc R U . . .
H65B H 0.881261 0.809225 0.692363 0.077 Uiso 1 1 calc R U . . .
C66 C 0.94766(10) 0.1761(3) 0.61379(14) 0.0641(8) Uani 1 1 d . . . . .
H66 H 0.935733 0.112792 0.609503 0.077 Uiso 1 1 calc R U . . .
C67 C 0.43403(9) 0.7291(3) 0.48454(14) 0.0649(8) Uani 1 1 d . . . . .
H67 H 0.413555 0.686033 0.475222 0.078 Uiso 1 1 calc R U . . .
C68 C 0.94992(9) 0.3571(3) 0.61979(14) 0.0657(8) Uani 1 1 d . . . . .
H68 H 0.939304 0.420089 0.618945 0.079 Uiso 1 1 calc R U . . .
C69 C 0.58449(12) 0.8656(3) 0.48599(19) 0.0824(11) Uani 1 1 d . . . . .
H69 H 0.610579 0.890223 0.506517 0.099 Uiso 1 1 calc R U . . .
C70 C 0.84293(11) 0.5808(3) 0.87412(16) 0.0765(10) Uani 1 1 d . . . . .
H70A H 0.817965 0.569230 0.837531 0.115 Uiso 1 1 calc R U . . .
H70B H 0.845866 0.653705 0.882500 0.115 Uiso 1 1 calc R U . . .
H70C H 0.843093 0.542339 0.899116 0.115 Uiso 1 1 calc R U . . .
C71 C 0.88808(13) 0.1485(3) 0.78801(17) 0.0762(10) Uani 1 1 d . . . . .
H71A H 0.879151 0.201233 0.761378 0.114 Uiso 1 1 calc R U . . .
H71B H 0.880837 0.081160 0.771173 0.114 Uiso 1 1 calc R U . . .
H71C H 0.916742 0.152539 0.817050 0.114 Uiso 1 1 calc R U . . .
C72 C 0.98184(11) 0.1781(4) 0.62256(17) 0.0813(11) Uani 1 1 d . . . . .
H72 H 0.992817 0.115923 0.623273 0.098 Uiso 1 1 calc R U . . .
C73 C 0.98467(10) 0.3562(4) 0.62961(17) 0.0880(12) Uani 1 1 d . . . . .
H73 H 0.997901 0.418350 0.635994 0.106 Uiso 1 1 calc R U . . .
C74 C 0.92540(12) 0.1146(3) 0.71933(15) 0.0737(9) Uani 1 1 d . . . . .
H74 H 0.946843 0.112704 0.756922 0.088 Uiso 1 1 calc R U . . .
C75 C 0.86454(12) 0.6249(3) 0.59198(17) 0.0811(10) Uani 1 1 d . . . . .
H75A H 0.847595 0.656781 0.556581 0.122 Uiso 1 1 calc R U . . .
H75B H 0.855711 0.554864 0.588707 0.122 Uiso 1 1 calc R U . . .
H75C H 0.891781 0.624147 0.607321 0.122 Uiso 1 1 calc R U . . .
C76 C 0.86341(12) 0.0500(3) 0.64039(18) 0.0783(10) Uani 1 1 d . . . . .
H76 H 0.842509 0.002358 0.623847 0.094 Uiso 1 1 calc R U . . .
C77 C 0.99956(11) 0.2665(4) 0.63003(17) 0.0907(13) Uani 1 1 d . . . . .
H77 H 1.022840 0.266356 0.635698 0.109 Uiso 1 1 calc R U . . .
C78 C 0.87668(15) 0.8747(3) 0.82933(18) 0.0895(12) Uani 1 1 d . . . . .
H78A H 0.868043 0.945440 0.824912 0.134 Uiso 1 1 calc R U . . .
H78B H 0.904927 0.869738 0.860668 0.134 Uiso 1 1 calc R U . . .
H78C H 0.862144 0.830538 0.834322 0.134 Uiso 1 1 calc R U . . .
C79 C 0.55650(14) 0.8856(3) 0.4322(2) 0.0920(13) Uani 1 1 d . . . . .
H79 H 0.563632 0.922055 0.415515 0.110 Uiso 1 1 calc R U . . .
C80 C 0.89433(13) 0.0478(3) 0.69518(17) 0.0802(10) Uani 1 1 d . . . . .
H80 H 0.894161 0.000172 0.716209 0.096 Uiso 1 1 calc R U . . .
C81 C 0.51820(13) 0.8534(3) 0.40213(17) 0.0863(12) Uani 1 1 d . . . . .
H81 H 0.498955 0.869087 0.365110 0.104 Uiso 1 1 calc R U . . .
C82 C 0.77310(12) 0.0940(3) 0.63673(15) 0.0838(12) Uani 1 1 d . . . . .
H82A H 0.768658 0.070167 0.605568 0.126 Uiso 1 1 calc R U . . .
H82B H 0.777647 0.035266 0.658223 0.126 Uiso 1 1 calc R U . . .
H82C H 0.796165 0.138822 0.658366 0.126 Uiso 1 1 calc R U . . .
C83 C 0.73204(17) 0.4354(4) 0.76385(17) 0.1114(18) Uani 1 1 d . . . . .
H83A H 0.732789 0.477832 0.740683 0.167 Uiso 1 1 calc R U . . .
H83B H 0.744822 0.471616 0.797367 0.167 Uiso 1 1 calc R U . . .
H83C H 0.704618 0.420877 0.745821 0.167 Uiso 1 1 calc R U . . .
C84 C 0.71256(14) 0.8153(4) 0.5899(2) 0.1087(17) Uani 1 1 d . . . . .
H84A H 0.685417 0.812374 0.574889 0.163 Uiso 1 1 calc R U . . .
H84B H 0.718897 0.885490 0.587994 0.163 Uiso 1 1 calc R U . . .
H84C H 0.730580 0.793138 0.627281 0.163 Uiso 1 1 calc R U . . .
C85 C 0.90989(17) 0.4225(4) 0.73958(18) 0.1096(17) Uani 1 1 d . . . . .
H85A H 0.881263 0.415029 0.715524 0.164 Uiso 1 1 calc R U . . .
H85B H 0.921944 0.355328 0.746903 0.164 Uiso 1 1 calc R U . . .
H85C H 0.916253 0.466129 0.722722 0.164 Uiso 1 1 calc R U . . .
C86 C 0.7964(5) 0.5441(8) 0.6918(8) 0.143(8) Uani 0.5 1 d D . P A 1
H86A H 0.777829 0.539338 0.652388 0.172 Uiso 0.5 1 calc R U P A 1
H86B H 0.820191 0.579828 0.703717 0.172 Uiso 0.5 1 calc R U P A 1
O9 O 0.5184(4) 0.5781(10) 0.3465(6) 0.093(2) Uani 0.35 1 d D U P B -1
O10 O 0.4976(3) 0.7113(8) 0.2980(4) 0.103(3) Uani 0.35 1 d D U P B -1
H10 H 0.482200 0.673481 0.271202 0.155 Uiso 0.35 1 d R U P B -1
C87 C 0.5259(4) 0.6507(10) 0.3285(6) 0.095(3) Uani 0.35 1 d D U P B -1
C88 C 0.5665(5) 0.6524(17) 0.3446(9) 0.133(4) Uani 0.35 1 d D U P B -1
H88A H 0.588186 0.610566 0.374400 0.199 Uiso 0.35 1 d R U P B -1
H88B H 0.573539 0.724671 0.352996 0.199 Uiso 0.35 1 d R U P B -1
H88C H 0.561323 0.635015 0.312177 0.199 Uiso 0.35 1 d R U P B -1
O11 O 0.9609(5) 0.5750(18) 0.6947(10) 0.132(6) Uani 0.25 1 d D U P C -1
H11A H 0.949774 0.518821 0.680457 0.198 Uiso 0.25 1 calc R U P C -1
O12 O 1.0223(6) 0.6184(15) 0.7501(8) 0.125(4) Uani 0.25 1 d D U P C -1
C89 C 0.9955(6) 0.5602(17) 0.7356(8) 0.125(5) Uani 0.25 1 d D U P C -1
C90 C 1.0053(11) 0.469(2) 0.7696(10) 0.142(7) Uani 0.25 1 d D U P C -1
H90A H 0.992882 0.476218 0.784292 0.213 Uiso 0.25 1 calc R U P C -1
H90B H 1.033934 0.464539 0.798980 0.213 Uiso 0.25 1 calc R U P C -1
H90C H 0.995599 0.407178 0.747832 0.213 Uiso 0.25 1 calc R U P C -1
C91 C 1.0004(12) 0.5599(16) 0.7568(10) 0.132(7) Uani 0.25 1 d D U P D -2
O13 O 1.0230(7) 0.5912(18) 0.8031(9) 0.126(5) Uani 0.25 1 d D U P D -2
O14 O 0.9755(9) 0.6230(18) 0.7233(11) 0.177(10) Uani 0.25 1 d D U P D -2
H14 H 0.957818 0.593359 0.694173 0.266 Uiso 0.25 1 calc R U P D -2
C92 C 0.9887(9) 0.4489(16) 0.7459(15) 0.125(8) Uani 0.25 1 d D U P D -2
H92A H 1.008919 0.408725 0.750806 0.188 Uiso 0.25 1 calc R U P D -2
H92B H 0.963498 0.441036 0.709110 0.188 Uiso 0.25 1 calc R U P D -2
H92C H 0.985967 0.424750 0.770735 0.188 Uiso 0.25 1 calc R U P D -2
C93 C 0.5126(7) 0.636(2) 0.3235(10) 0.122(5) Uani 0.3 1 d D U P E -2
H93A H 0.527122 0.674296 0.356902 0.183 Uiso 0.3 1 calc R U P E -2
H93B H 0.504852 0.682244 0.294982 0.183 Uiso 0.3 1 calc R U P E -2
H93C H 0.529417 0.581895 0.328162 0.183 Uiso 0.3 1 calc R U P E -2
O15 O 0.4525(5) 0.5638(12) 0.3245(7) 0.078(3) Uani 0.3 1 d D U P E -2
H15 H 0.456259 0.502814 0.334421 0.117 Uiso 0.3 1 calc R U P E -2
C94 C 0.4726(6) 0.585(2) 0.3071(8) 0.186(5) Uani 0.3 1 d D U P E -2
O16 O 0.4402(7) 0.596(2) 0.2601(8) 0.259(7) Uani 0.3 1 d D U P E -2
O17 O 0.4776(4) 0.6851(11) 0.2966(6) 0.231(5) Uani 0.5 1 d D U P F -3
O18 O 0.4528(5) 0.5828(13) 0.3251(7) 0.156(4) Uani 0.5 1 d D U P F -3
H18A H 0.457099 0.523093 0.336833 0.235 Uiso 0.5 1 calc R U P F -3
C95 C 0.4833(4) 0.6141(11) 0.3291(6) 0.173(4) Uani 0.5 1 d D U P F -3
C96 C 0.5221(5) 0.5621(16) 0.3572(9) 0.147(5) Uani 0.5 1 d D U P F -3
H96A H 0.507987 0.527417 0.322884 0.221 Uiso 0.5 1 d R U P F -3
H96B H 0.536177 0.511677 0.386036 0.221 Uiso 0.5 1 d R U P F -3
H96C H 0.541038 0.610409 0.363085 0.221 Uiso 0.5 1 d R U P F -3
O19 O 0.5530(6) 0.7058(14) 0.3055(8) 0.258(8) Uani 0.35 1 d D U P G -4
H19 H 0.540704 0.681920 0.274838 0.387 Uiso 0.35 1 calc R U P G -4
C97 C 0.5504(5) 0.6371(13) 0.3352(6) 0.146(5) Uani 0.35 1 d D U P G -4
O20 O 0.5857(4) 0.6215(12) 0.3752(5) 0.172(5) Uani 0.35 1 d D U P G -4
C98 C 0.5187(5) 0.5541(14) 0.3018(7) 0.161(6) Uani 0.35 1 d D U P G -4
H98A H 0.513805 0.506983 0.319305 0.241 Uiso 0.35 1 d R U P G -4
H98B H 0.529317 0.516279 0.288906 0.241 Uiso 0.35 1 d R U P G -4
H98C H 0.493906 0.586960 0.271512 0.241 Uiso 0.35 1 d R U P G -4
C99 C 0.7824(5) 0.5422(11) 0.6765(5) 0.113(6) Uani 0.5 1 d D . P H 2
H99A H 0.758226 0.526576 0.639259 0.135 Uiso 0.5 1 calc R U P H 2
H99B H 0.800479 0.581709 0.675888 0.135 Uiso 0.5 1 calc R U P H 2
Cl3 Cl 0.8032(4) 0.4388(8) 0.7101(4) 0.301(5) Uani 0.5 1 d D . P H 2
Cl4 Cl 0.7706(4) 0.6128(9) 0.7096(6) 0.340(7) Uani 0.5 1 d D . P H 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
Cl1 C86 1.615(9) . ?
Cl2 C86 1.759(11) . ?
O1 C9 1.376(3) . ?
O1 C82 1.435(4) . ?
O2 C46 1.387(4) . ?
O2 C71 1.412(4) . ?
O3 C39 1.378(3) . ?
O3 C83 1.376(4) . ?
O4 C31 1.371(4) . ?
O4 C70 1.405(4) . ?
O5 C47 1.381(4) . ?
O5 C75 1.426(4) . ?
O6 C57 1.378(4) . ?
O6 C84 1.429(4) . ?
O7 C49 1.375(4) . ?
O7 C85 1.380(5) . ?
O8 C51 1.380(4) . ?
O8 C78 1.418(4) . ?
C1 C6 1.493(3) . ?
C1 C10 1.351(4) . ?
C1 C14 1.439(4) . ?
C2 C5 1.402(4) . ?
C2 C8 1.401(3) . ?
C2 C16 1.512(4) . ?
C3 C4 1.396(3) . ?
C3 C5 1.491(3) . ?
C3 C34 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C11 1.381(3) . ?
N1 C38 1.144(4) . ?
C5 C18 1.399(4) . ?
C6 C11 1.384(4) . ?
C6 C28 1.382(4) . ?
C7 C8 1.383(4) . ?
C7 C15 1.498(3) . ?
C7 C19 1.403(4) . ?
C8 H8 0.9500 . ?
C9 C17 1.394(4) . ?
C9 C26 1.390(4) . ?
C10 C13 1.486(3) . ?
C10 C20 1.479(4) . ?
C11 H11 0.9500 . ?
C12 C25 1.499(3) . ?
C12 C41 1.389(4) . ?
C12 C45 1.386(4) . ?
N2 C14 1.145(4) . ?
C13 C24 1.395(4) . ?
C13 C48 1.392(4) . ?
C15 C27 1.391(4) . ?
C15 C37 1.386(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.518(4) . ?
C17 C22 1.399(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 C36 1.534(4) . ?
C20 C56 1.397(4) . ?
C20 C63 1.385(4) . ?
C21 C26 1.386(4) . ?
C21 C30 1.506(4) . ?
C21 C39 1.392(4) . ?
C22 H22 0.9500 . ?
C22 C39 1.384(4) . ?
C23 C31 1.388(4) . ?
C23 C43 1.388(4) . ?
C23 C54 1.521(4) . ?
C24 H24 0.9500 . ?
C24 C60 1.379(4) . ?
C25 C38 1.438(4) . ?
C25 C42 1.354(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C41 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C34 1.390(3) . ?
C29 C49 1.397(4) . ?
C29 C50 1.387(4) . ?
C29 C54 1.513(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C40 1.518(4) . ?
C31 C35 1.387(4) . ?
C32 C42 1.473(4) . ?
C32 C61 1.396(4) . ?
C32 C62 1.393(4) . ?
C33 C42 1.488(3) . ?
C33 C66 1.395(4) . ?
C33 C68 1.378(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C40 1.387(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C44 1.501(4) . ?
C37 H37 0.9500 . ?
C37 C45 1.388(4) . ?
C40 C46 1.387(4) . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C43 C46 1.384(4) . ?
C44 C52 1.392(4) . ?
C44 C57 1.398(4) . ?
C45 H45 0.9500 . ?
C47 C52 1.380(4) . ?
C47 C59 1.393(4) . ?
C48 H48 0.9500 . ?
C48 C67 1.387(4) . ?
C49 C55 1.377(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(5) . ?
C51 C58 1.400(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C57 1.376(5) . ?
C53 C59 1.393(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C58 1.395(4) . ?
C56 H56 0.9500 . ?
C56 C69 1.378(5) . ?
C58 C65 1.516(5) . ?
C59 C65 1.513(5) . ?
C60 H60 0.9500 . ?
C60 C64 1.373(5) . ?
C61 H61 0.9500 . ?
C61 C74 1.379(5) . ?
C62 H62 0.9500 . ?
C62 C76 1.387(5) . ?
C63 H63 0.9500 . ?
C63 C81 1.397(5) . ?
C64 H64 0.9500 . ?
C64 C67 1.381(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C72 1.387(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C68 C73 1.393(5) . ?
C69 H69 0.9500 . ?
C69 C79 1.373(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C77 1.340(6) . ?
C73 H73 0.9500 . ?
C73 C77 1.356(7) . ?
C74 H74 0.9500 . ?
C74 C80 1.379(6) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C80 1.383(6) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C81 1.378(7) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O9 C87 1.292(11) . ?
O10 H10 0.8400 . ?
O10 C87 1.257(11) . ?
C87 C88 1.551(13) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9801 . ?
O11 H11A 0.8400 . ?
O11 C89 1.232(12) . ?
O12 C89 1.237(12) . ?
C89 C90 1.501(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 O13 1.230(16) . ?
C91 O14 1.238(16) . ?
C91 C92 1.51(2) . ?
O14 H14 0.8400 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.664(18) . ?
O15 H15 0.8400 . ?
O15 C94 1.413(9) . ?
C94 O16 1.258(9) . ?
O17 C95 1.323(10) . ?
O18 H18A 0.8400 . ?
O18 C95 1.374(7) . ?
C95 C96 1.505(9) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O19 H19 0.8400 . ?
O19 C97 1.410(9) . ?
C97 O20 1.245(8) . ?
C97 C98 1.540(9) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 Cl3 1.607(12) . ?
C99 Cl4 1.793(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 C82 116.4(2) . . ?
C46 O2 C71 117.4(2) . . ?
C83 O3 C39 118.9(3) . . ?
C31 O4 C70 118.0(3) . . ?
C47 O5 C75 117.4(3) . . ?
C57 O6 C84 118.5(3) . . ?
C49 O7 C85 117.5(3) . . ?
C51 O8 C78 116.8(3) . . ?
C10 C1 C6 124.9(2) . . ?
C10 C1 C14 119.8(2) . . ?
C14 C1 C6 115.3(2) . . ?
C5 C2 C16 124.4(2) . . ?
C8 C2 C5 117.7(2) . . ?
C8 C2 C16 117.9(2) . . ?
C4 C3 C5 121.7(2) . . ?
C34 C3 C4 117.3(2) . . ?
C34 C3 C5 120.9(2) . . ?
C3 C4 H4 119.3 . . ?
C11 C4 C3 121.4(2) . . ?
C11 C4 H4 119.3 . . ?
C2 C5 C3 124.5(2) . . ?
C18 C5 C2 118.6(2) . . ?
C18 C5 C3 116.8(2) . . ?
C11 C6 C1 120.4(2) . . ?
C28 C6 C1 121.1(2) . . ?
C28 C6 C11 118.4(2) . . ?
C8 C7 C15 116.6(2) . . ?
C8 C7 C19 119.2(2) . . ?
C19 C7 C15 124.2(2) . . ?
C2 C8 H8 118.3 . . ?
C7 C8 C2 123.4(2) . . ?
C7 C8 H8 118.3 . . ?
O1 C9 C17 117.5(2) . . ?
O1 C9 C26 122.1(2) . . ?
C26 C9 C17 120.4(2) . . ?
C1 C10 C13 123.2(2) . . ?
C1 C10 C20 120.6(2) . . ?
C20 C10 C13 116.1(2) . . ?
C4 C11 C6 120.8(2) . . ?
C4 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C41 C12 C25 121.2(2) . . ?
C45 C12 C25 120.6(2) . . ?
C45 C12 C41 118.0(2) . . ?
C24 C13 C10 119.6(2) . . ?
C48 C13 C10 121.7(2) . . ?
C48 C13 C24 118.7(2) . . ?
N2 C14 C1 176.3(3) . . ?
C27 C15 C7 119.4(2) . . ?
C37 C15 C7 122.9(2) . . ?
C37 C15 C27 117.6(2) . . ?
C2 C16 H16A 108.6 . . ?
C2 C16 H16B 108.6 . . ?
C2 C16 C17 114.7(2) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C9 C17 C16 123.0(2) . . ?
C9 C17 C22 117.5(2) . . ?
C22 C17 C16 119.5(2) . . ?
C5 C18 H18 118.2 . . ?
C19 C18 C5 123.5(2) . . ?
C19 C18 H18 118.2 . . ?
C7 C19 C36 123.8(2) . . ?
C18 C19 C7 117.6(2) . . ?
C18 C19 C36 118.3(2) . . ?
C56 C20 C10 119.9(3) . . ?
C63 C20 C10 120.1(2) . . ?
C63 C20 C56 120.0(3) . . ?
C26 C21 C30 120.6(2) . . ?
C26 C21 C39 117.9(2) . . ?
C39 C21 C30 121.4(2) . . ?
C17 C22 H22 119.1 . . ?
C39 C22 C17 121.8(2) . . ?
C39 C22 H22 119.1 . . ?
C31 C23 C43 117.9(3) . . ?
C31 C23 C54 120.7(3) . . ?
C43 C23 C54 121.4(3) . . ?
C13 C24 H24 119.6 . . ?
C60 C24 C13 120.9(3) . . ?
C60 C24 H24 119.6 . . ?
C38 C25 C12 112.4(2) . . ?
C42 C25 C12 127.2(2) . . ?
C42 C25 C38 120.3(2) . . ?
C9 C26 H26 119.1 . . ?
C21 C26 C9 121.9(2) . . ?
C21 C26 H26 119.1 . . ?
C15 C27 H27 119.2 . . ?
C41 C27 C15 121.5(2) . . ?
C41 C27 H27 119.2 . . ?
C6 C28 H28 119.6 . . ?
C6 C28 C34 120.8(2) . . ?
C34 C28 H28 119.6 . . ?
C49 C29 C54 120.9(3) . . ?
C50 C29 C49 117.4(3) . . ?
C50 C29 C54 121.7(3) . . ?
C21 C30 H30A 109.6 . . ?
C21 C30 H30B 109.6 . . ?
C21 C30 C40 110.1(2) . . ?
H30A C30 H30B 108.2 . . ?
C40 C30 H30A 109.6 . . ?
C40 C30 H30B 109.6 . . ?
O4 C31 C23 115.6(3) . . ?
O4 C31 C35 123.8(3) . . ?
C35 C31 C23 120.6(3) . . ?
C61 C32 C42 120.2(3) . . ?
C62 C32 C42 121.5(3) . . ?
C62 C32 C61 118.3(3) . . ?
C66 C33 C42 120.1(3) . . ?
C68 C33 C42 121.7(3) . . ?
C68 C33 C66 118.2(3) . . ?
C3 C34 C28 121.2(2) . . ?
C3 C34 H34 119.4 . . ?
C28 C34 H34 119.4 . . ?
C31 C35 H35 119.4 . . ?
C40 C35 C31 121.3(3) . . ?
C40 C35 H35 119.4 . . ?
C19 C36 H36A 109.3 . . ?
C19 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C44 C36 C19 111.6(2) . . ?
C44 C36 H36A 109.3 . . ?
C44 C36 H36B 109.3 . . ?
C15 C37 H37 119.5 . . ?
C15 C37 C45 121.0(2) . . ?
C45 C37 H37 119.5 . . ?
N1 C38 C25 175.6(3) . . ?
O3 C39 C21 115.8(2) . . ?
O3 C39 C22 123.7(2) . . ?
C22 C39 C21 120.5(2) . . ?
C35 C40 C30 120.3(3) . . ?
C35 C40 C46 118.1(3) . . ?
C46 C40 C30 121.3(3) . . ?
C12 C41 H41 119.6 . . ?
C27 C41 C12 120.7(2) . . ?
C27 C41 H41 119.6 . . ?
C25 C42 C32 123.2(2) . . ?
C25 C42 C33 122.0(2) . . ?
C32 C42 C33 114.8(2) . . ?
C23 C43 H43 119.2 . . ?
C46 C43 C23 121.5(3) . . ?
C46 C43 H43 119.2 . . ?
C52 C44 C36 120.9(2) . . ?
C52 C44 C57 117.8(3) . . ?
C57 C44 C36 121.2(3) . . ?
C12 C45 C37 121.0(2) . . ?
C12 C45 H45 119.5 . . ?
C37 C45 H45 119.5 . . ?
O2 C46 C40 115.7(3) . . ?
C43 C46 O2 123.8(3) . . ?
C43 C46 C40 120.5(3) . . ?
O5 C47 C59 115.7(3) . . ?
C52 C47 O5 123.6(3) . . ?
C52 C47 C59 120.7(3) . . ?
C13 C48 H48 119.9 . . ?
C67 C48 C13 120.2(3) . . ?
C67 C48 H48 119.9 . . ?
O7 C49 C29 115.6(3) . . ?
O7 C49 C55 123.2(3) . . ?
C55 C49 C29 121.2(3) . . ?
C29 C50 H50 119.1 . . ?
C51 C50 C29 121.8(3) . . ?
C51 C50 H50 119.1 . . ?
O8 C51 C50 123.2(3) . . ?
O8 C51 C58 116.1(3) . . ?
C50 C51 C58 120.7(3) . . ?
C44 C52 H52 119.3 . . ?
C47 C52 C44 121.5(3) . . ?
C47 C52 H52 119.3 . . ?
C57 C53 H53 119.0 . . ?
C57 C53 C59 121.9(3) . . ?
C59 C53 H53 119.0 . . ?
C23 C54 H54A 109.0 . . ?
C23 C54 H54B 109.0 . . ?
C29 C54 C23 112.8(2) . . ?
C29 C54 H54A 109.0 . . ?
C29 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C49 C55 H55 119.2 . . ?
C49 C55 C58 121.7(3) . . ?
C58 C55 H55 119.2 . . ?
C20 C56 H56 120.1 . . ?
C69 C56 C20 119.9(3) . . ?
C69 C56 H56 120.1 . . ?
O6 C57 C44 115.2(3) . . ?
C53 C57 O6 124.5(3) . . ?
C53 C57 C44 120.3(3) . . ?
C51 C58 C65 122.3(3) . . ?
C55 C58 C51 117.3(3) . . ?
C55 C58 C65 120.4(3) . . ?
C47 C59 C53 117.5(3) . . ?
C47 C59 C65 122.1(3) . . ?
C53 C59 C65 120.4(3) . . ?
C24 C60 H60 120.1 . . ?
C64 C60 C24 119.7(3) . . ?
C64 C60 H60 120.1 . . ?
C32 C61 H61 119.2 . . ?
C74 C61 C32 121.6(3) . . ?
C74 C61 H61 119.2 . . ?
C32 C62 H62 120.0 . . ?
C76 C62 C32 120.0(3) . . ?
C76 C62 H62 120.0 . . ?
C20 C63 H63 120.3 . . ?
C20 C63 C81 119.3(3) . . ?
C81 C63 H63 120.3 . . ?
C60 C64 H64 119.7 . . ?
C60 C64 C67 120.7(3) . . ?
C67 C64 H64 119.7 . . ?
C58 C65 H65A 108.9 . . ?
C58 C65 H65B 108.9 . . ?
C59 C65 C58 113.3(2) . . ?
C59 C65 H65A 108.9 . . ?
C59 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C33 C66 H66 120.1 . . ?
C72 C66 C33 119.8(3) . . ?
C72 C66 H66 120.1 . . ?
C48 C67 H67 120.1 . . ?
C64 C67 C48 119.8(3) . . ?
C64 C67 H67 120.1 . . ?
C33 C68 H68 119.7 . . ?
C33 C68 C73 120.5(3) . . ?
C73 C68 H68 119.7 . . ?
C56 C69 H69 120.0 . . ?
C79 C69 C56 120.0(4) . . ?
C79 C69 H69 120.0 . . ?
O4 C70 H70A 109.5 . . ?
O4 C70 H70B 109.5 . . ?
O4 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O2 C71 H71A 109.5 . . ?
O2 C71 H71B 109.5 . . ?
O2 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C66 C72 H72 119.6 . . ?
C77 C72 C66 120.9(4) . . ?
C77 C72 H72 119.6 . . ?
C68 C73 H73 120.1 . . ?
C77 C73 C68 119.8(4) . . ?
C77 C73 H73 120.1 . . ?
C61 C74 H74 120.3 . . ?
C80 C74 C61 119.4(4) . . ?
C80 C74 H74 120.3 . . ?
O5 C75 H75A 109.5 . . ?
O5 C75 H75B 109.5 . . ?
O5 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C62 C76 H76 119.7 . . ?
C80 C76 C62 120.6(3) . . ?
C80 C76 H76 119.7 . . ?
C72 C77 C73 120.8(3) . . ?
C72 C77 H77 119.6 . . ?
C73 C77 H77 119.6 . . ?
O8 C78 H78A 109.5 . . ?
O8 C78 H78B 109.5 . . ?
O8 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C69 C79 H79 119.6 . . ?
C69 C79 C81 120.8(3) . . ?
C81 C79 H79 119.6 . . ?
C74 C80 C76 120.1(3) . . ?
C74 C80 H80 120.0 . . ?
C76 C80 H80 120.0 . . ?
C63 C81 H81 120.1 . . ?
C79 C81 C63 119.9(4) . . ?
C79 C81 H81 120.1 . . ?
O1 C82 H82A 109.5 . . ?
O1 C82 H82B 109.5 . . ?
O1 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O3 C83 H83A 109.5 . . ?
O3 C83 H83B 109.5 . . ?
O3 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O6 C84 H84A 109.5 . . ?
O6 C84 H84B 109.5 . . ?
O6 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O7 C85 H85A 109.5 . . ?
O7 C85 H85B 109.5 . . ?
O7 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Cl1 C86 Cl2 118.3(8) . . ?
Cl1 C86 H86A 107.7 . . ?
Cl1 C86 H86B 107.7 . . ?
Cl2 C86 H86A 107.7 . . ?
Cl2 C86 H86B 107.7 . . ?
H86A C86 H86B 107.1 . . ?
C87 O10 H10 99.6 . . ?
O9 C87 C88 118.7(11) . . ?
O10 C87 O9 113.4(11) . . ?
O10 C87 C88 127.8(11) . . ?
C87 C88 H88A 120.3 . . ?
C87 C88 H88B 101.6 . . ?
C87 C88 H88C 106.0 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 O11 H11A 109.5 . . ?
O11 C89 O12 122.2(18) . . ?
O11 C89 C90 119.0(16) . . ?
O12 C89 C90 118.8(16) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O13 C91 O14 114(3) . . ?
O13 C91 C92 119(2) . . ?
O14 C91 C92 118(2) . . ?
C91 O14 H14 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
C94 O15 H15 109.5 . . ?
O15 C94 C93 145.4(19) . . ?
O16 C94 C93 118.4(17) . . ?
O16 C94 O15 90.0(17) . . ?
C95 O18 H18A 109.5 . . ?
O17 C95 O18 120.4(11) . . ?
O17 C95 C96 109.5(11) . . ?
O18 C95 C96 128.5(13) . . ?
C95 C96 H96A 84.4 . . ?
C95 C96 H96B 129.9 . . ?
C95 C96 H96C 110.3 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C97 O19 H19 109.5 . . ?
O19 C97 C98 114.8(9) . . ?
O20 C97 O19 101.9(15) . . ?
O20 C97 C98 125.4(12) . . ?
C97 C98 H98A 119.3 . . ?
C97 C98 H98B 100.1 . . ?
C97 C98 H98C 108.4 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
H99A C99 H99B 108.7 . . ?
Cl3 C99 H99A 110.5 . . ?
Cl3 C99 H99B 110.5 . . ?
Cl3 C99 Cl4 106.2(7) . . ?
Cl4 C99 H99A 110.5 . . ?
Cl4 C99 H99B 110.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C9 C17 C16 -2.3(4) . . . . ?
O1 C9 C17 C22 177.1(2) . . . . ?
O1 C9 C26 C21 -177.7(2) . . . . ?
O4 C31 C35 C40 178.9(3) . . . . ?
O5 C47 C52 C44 -178.8(3) . . . . ?
O5 C47 C59 C53 176.5(3) . . . . ?
O5 C47 C59 C65 -5.3(4) . . . . ?
O7 C49 C55 C58 -178.5(3) . . . . ?
O8 C51 C58 C55 178.8(3) . . . . ?
O8 C51 C58 C65 -0.9(4) . . . . ?
C1 C6 C11 C4 -174.9(2) . . . . ?
C1 C6 C28 C34 175.1(3) . . . . ?
C1 C10 C13 C24 133.9(3) . . . . ?
C1 C10 C13 C48 -46.6(4) . . . . ?
C1 C10 C20 C56 -55.7(4) . . . . ?
C1 C10 C20 C63 124.4(3) . . . . ?
C2 C5 C18 C19 -1.2(4) . . . . ?
C2 C16 C17 C9 -87.2(3) . . . . ?
C2 C16 C17 C22 93.4(3) . . . . ?
C3 C4 C11 C6 -1.1(4) . . . . ?
C3 C5 C18 C19 176.8(2) . . . . ?
C4 C3 C5 C2 62.1(4) . . . . ?
C4 C3 C5 C18 -115.7(3) . . . . ?
C4 C3 C34 C28 0.5(4) . . . . ?
C5 C2 C8 C7 1.0(4) . . . . ?
C5 C2 C16 C17 -121.6(3) . . . . ?
C5 C3 C4 C11 175.4(2) . . . . ?
C5 C3 C34 C28 -175.2(3) . . . . ?
C5 C18 C19 C7 1.7(4) . . . . ?
C5 C18 C19 C36 -172.2(2) . . . . ?
C6 C1 C10 C13 174.7(2) . . . . ?
C6 C1 C10 C20 -6.7(4) . . . . ?
C6 C28 C34 C3 0.6(4) . . . . ?
C7 C15 C27 C41 179.4(3) . . . . ?
C7 C15 C37 C45 179.6(3) . . . . ?
C7 C19 C36 C44 -73.0(3) . . . . ?
C8 C2 C5 C3 -178.0(2) . . . . ?
C8 C2 C5 C18 -0.2(3) . . . . ?
C8 C2 C16 C17 61.3(3) . . . . ?
C8 C7 C15 C27 -54.1(3) . . . . ?
C8 C7 C15 C37 123.5(3) . . . . ?
C8 C7 C19 C18 -0.8(4) . . . . ?
C8 C7 C19 C36 172.7(2) . . . . ?
C9 C17 C22 C39 0.7(4) . . . . ?
C10 C1 C6 C11 126.6(3) . . . . ?
C10 C1 C6 C28 -50.4(4) . . . . ?
C10 C13 C24 C60 -179.1(2) . . . . ?
C10 C13 C48 C67 -179.8(3) . . . . ?
C10 C20 C56 C69 178.5(3) . . . . ?
C10 C20 C63 C81 -177.7(3) . . . . ?
C11 C6 C28 C34 -1.9(4) . . . . ?
C12 C25 C42 C32 11.7(4) . . . . ?
C12 C25 C42 C33 -169.0(2) . . . . ?
C13 C10 C20 C56 122.9(3) . . . . ?
C13 C10 C20 C63 -56.9(3) . . . . ?
C13 C24 C60 C64 -1.8(4) . . . . ?
C13 C48 C67 C64 -0.3(5) . . . . ?
C14 C1 C6 C11 -51.1(3) . . . . ?
C14 C1 C6 C28 131.9(3) . . . . ?
C14 C1 C10 C13 -7.7(4) . . . . ?
C14 C1 C10 C20 170.9(3) . . . . ?
C15 C7 C8 C2 178.0(2) . . . . ?
C15 C7 C19 C18 -179.2(2) . . . . ?
C15 C7 C19 C36 -5.7(4) . . . . ?
C15 C27 C41 C12 0.7(5) . . . . ?
C15 C37 C45 C12 1.6(5) . . . . ?
C16 C2 C5 C3 4.9(4) . . . . ?
C16 C2 C5 C18 -177.3(2) . . . . ?
C16 C2 C8 C7 178.3(2) . . . . ?
C16 C17 C22 C39 -179.8(2) . . . . ?
C17 C9 C26 C21 0.2(4) . . . . ?
C17 C22 C39 O3 179.6(2) . . . . ?
C17 C22 C39 C21 0.2(4) . . . . ?
C18 C19 C36 C44 100.5(3) . . . . ?
C19 C7 C8 C2 -0.5(4) . . . . ?
C19 C7 C15 C27 124.4(3) . . . . ?
C19 C7 C15 C37 -58.0(4) . . . . ?
C19 C36 C44 C52 103.6(3) . . . . ?
C19 C36 C44 C57 -73.5(3) . . . . ?
C20 C10 C13 C24 -44.8(3) . . . . ?
C20 C10 C13 C48 134.8(3) . . . . ?
C20 C56 C69 C79 -0.6(6) . . . . ?
C20 C63 C81 C79 -0.9(6) . . . . ?
C21 C30 C40 C35 85.9(3) . . . . ?
C21 C30 C40 C46 -88.1(3) . . . . ?
C23 C31 C35 C40 -1.4(4) . . . . ?
C23 C43 C46 O2 178.5(3) . . . . ?
C23 C43 C46 C40 -2.0(4) . . . . ?
C24 C13 C48 C67 -0.3(4) . . . . ?
C24 C60 C64 C67 1.2(5) . . . . ?
C25 C12 C41 C27 173.0(3) . . . . ?
C25 C12 C45 C37 -174.2(3) . . . . ?
C26 C9 C17 C16 179.7(2) . . . . ?
C26 C9 C17 C22 -0.9(4) . . . . ?
C26 C21 C30 C40 89.0(3) . . . . ?
C26 C21 C39 O3 179.7(2) . . . . ?
C26 C21 C39 C22 -0.8(4) . . . . ?
C27 C15 C37 C45 -2.8(4) . . . . ?
C28 C6 C11 C4 2.2(4) . . . . ?
C29 C49 C55 C58 0.3(5) . . . . ?
C29 C50 C51 O8 -179.3(3) . . . . ?
C29 C50 C51 C58 0.2(4) . . . . ?
C30 C21 C26 C9 -176.8(2) . . . . ?
C30 C21 C39 O3 -2.9(4) . . . . ?
C30 C21 C39 C22 176.6(2) . . . . ?
C30 C40 C46 O2 -5.9(4) . . . . ?
C30 C40 C46 C43 174.5(3) . . . . ?
C31 C23 C43 C46 1.9(4) . . . . ?
C31 C23 C54 C29 -79.2(3) . . . . ?
C31 C35 C40 C30 -172.9(3) . . . . ?
C31 C35 C40 C46 1.3(4) . . . . ?
C32 C61 C74 C80 1.6(5) . . . . ?
C32 C62 C76 C80 1.0(5) . . . . ?
C33 C66 C72 C77 1.7(6) . . . . ?
C33 C68 C73 C77 1.0(6) . . . . ?
C34 C3 C4 C11 -0.3(4) . . . . ?
C34 C3 C5 C2 -122.4(3) . . . . ?
C34 C3 C5 C18 59.8(3) . . . . ?
C35 C40 C46 O2 179.9(2) . . . . ?
C35 C40 C46 C43 0.4(4) . . . . ?
C36 C44 C52 C47 -175.1(2) . . . . ?
C36 C44 C57 O6 -6.5(4) . . . . ?
C36 C44 C57 C53 173.1(3) . . . . ?
C37 C15 C27 C41 1.7(4) . . . . ?
C38 C25 C42 C32 -171.3(2) . . . . ?
C38 C25 C42 C33 8.0(4) . . . . ?
C39 C21 C26 C9 0.6(4) . . . . ?
C39 C21 C30 C40 -88.3(3) . . . . ?
C41 C12 C25 C38 -140.9(3) . . . . ?
C41 C12 C25 C42 36.3(4) . . . . ?
C41 C12 C45 C37 0.8(4) . . . . ?
C42 C32 C61 C74 179.7(3) . . . . ?
C42 C32 C62 C76 178.9(3) . . . . ?
C42 C33 C66 C72 179.5(3) . . . . ?
C42 C33 C68 C73 179.1(3) . . . . ?
C43 C23 C31 O4 179.5(3) . . . . ?
C43 C23 C31 C35 -0.2(4) . . . . ?
C43 C23 C54 C29 99.2(3) . . . . ?
C45 C12 C25 C38 33.8(4) . . . . ?
C45 C12 C25 C42 -148.9(3) . . . . ?
C45 C12 C41 C27 -1.9(4) . . . . ?
C47 C59 C65 C58 -88.3(4) . . . . ?
C48 C13 C24 C60 1.3(4) . . . . ?
C49 C29 C50 C51 0.5(4) . . . . ?
C49 C29 C54 C23 -81.5(3) . . . . ?
C49 C55 C58 C51 0.4(4) . . . . ?
C49 C55 C58 C65 -179.9(3) . . . . ?
C50 C29 C49 O7 178.1(3) . . . . ?
C50 C29 C49 C55 -0.8(4) . . . . ?
C50 C29 C54 C23 98.6(3) . . . . ?
C50 C51 C58 C55 -0.6(4) . . . . ?
C50 C51 C58 C65 179.6(3) . . . . ?
C51 C58 C65 C59 -117.2(3) . . . . ?
C52 C44 C57 O6 176.3(2) . . . . ?
C52 C44 C57 C53 -4.1(4) . . . . ?
C52 C47 C59 C53 -4.5(4) . . . . ?
C52 C47 C59 C65 173.7(3) . . . . ?
C53 C59 C65 C58 89.8(4) . . . . ?
C54 C23 C31 O4 -1.9(4) . . . . ?
C54 C23 C31 C35 178.3(3) . . . . ?
C54 C23 C43 C46 -176.6(3) . . . . ?
C54 C29 C49 O7 -1.8(4) . . . . ?
C54 C29 C49 C55 179.3(3) . . . . ?
C54 C29 C50 C51 -179.6(3) . . . . ?
C55 C58 C65 C59 63.1(4) . . . . ?
C56 C20 C63 C81 2.4(5) . . . . ?
C56 C69 C79 C81 2.2(6) . . . . ?
C57 C44 C52 C47 2.1(4) . . . . ?
C57 C53 C59 C47 2.5(4) . . . . ?
C57 C53 C59 C65 -175.7(3) . . . . ?
C59 C47 C52 C44 2.2(4) . . . . ?
C59 C53 C57 O6 -178.7(3) . . . . ?
C59 C53 C57 C44 1.8(5) . . . . ?
C60 C64 C67 C48 -0.1(5) . . . . ?
C61 C32 C42 C25 -131.3(3) . . . . ?
C61 C32 C42 C33 49.4(4) . . . . ?
C61 C32 C62 C76 1.3(5) . . . . ?
C61 C74 C80 C76 0.7(6) . . . . ?
C62 C32 C42 C25 51.2(4) . . . . ?
C62 C32 C42 C33 -128.2(3) . . . . ?
C62 C32 C61 C74 -2.6(5) . . . . ?
C62 C76 C80 C74 -2.1(6) . . . . ?
C63 C20 C56 C69 -1.7(5) . . . . ?
C66 C33 C42 C25 -133.9(3) . . . . ?
C66 C33 C42 C32 45.5(4) . . . . ?
C66 C33 C68 C73 1.2(5) . . . . ?
C66 C72 C77 C73 0.5(7) . . . . ?
C68 C33 C42 C25 48.2(4) . . . . ?
C68 C33 C42 C32 -132.5(3) . . . . ?
C68 C33 C66 C72 -2.5(5) . . . . ?
C68 C73 C77 C72 -1.8(7) . . . . ?
C69 C79 C81 C63 -1.5(6) . . . . ?
C70 O4 C31 C23 169.6(3) . . . . ?
C70 O4 C31 C35 -10.7(4) . . . . ?
C71 O2 C46 C40 159.1(3) . . . . ?
C71 O2 C46 C43 -21.3(4) . . . . ?
C75 O5 C47 C52 4.1(4) . . . . ?
C75 O5 C47 C59 -176.9(3) . . . . ?
C78 O8 C51 C50 6.5(5) . . . . ?
C78 O8 C51 C58 -172.9(3) . . . . ?
C82 O1 C9 C17 166.5(3) . . . . ?
C82 O1 C9 C26 -15.6(4) . . . . ?
C83 O3 C39 C21 160.2(4) . . . . ?
C83 O3 C39 C22 -19.2(5) . . . . ?
C84 O6 C57 C44 179.2(4) . . . . ?
C84 O6 C57 C53 -0.3(5) . . . . ?
C85 O7 C49 C29 156.7(4) . . . . ?
C85 O7 C49 C55 -24.4(5) . . . . ?

_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_1_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2379605'
loop_
_audit_author_name
_audit_author_address
'Menghao Li'
;Jilin University
China
;
_audit_update_record             
;
2025-09-24 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_audit_creation_date             2025-09-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7317)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C85 H72 N2 O8'
_chemical_formula_sum            'C85 H72 N2 O8'
_chemical_formula_weight         1249.44
_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   15.5235(15)
_cell_length_b                   12.3965(10)
_cell_length_c                   20.4377(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.146(6)
_cell_angle_gamma                90
_cell_volume                     3844.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.998
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81299
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.740
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5592
_reflns_number_total             6709
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.1004
_refine_ls_restrained_S_all      1.092
_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)+(0.0320P)²+8.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2042
_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
Uanis(C7) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H8A(0.5) H8B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C12(H12), C15(H15), C24(H24), C25(H25), C27(H27), C28(H28),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 -0.3559(3) -0.9896(4) 0.9330(2) 0.1189(15) Uani 1 1 d . . . . .
O2 O -0.0835(3) -0.8758(3) 0.8085(2) 0.1081(14) Uani 1 1 d . U . . .
O3 O -0.0397(2) -1.1834(2) 0.97814(17) 0.0802(10) Uani 1 1 d . . . . .
O4 O -0.35892(18) -1.3953(3) 0.91632(16) 0.0714(9) Uani 1 1 d . . . . .
N1 N -0.7252(3) -1.8141(3) 0.6434(2) 0.0821(12) Uani 1 1 d . . . . .
C1 C -0.2336(4) -0.8657(3) 0.8135(3) 0.0859(18) Uani 1 1 d . . . . .
C2 C -0.3015(4) -0.8937(4) 0.8440(3) 0.0891(18) Uani 1 1 d . U . . .
H2 H -0.358048 -0.869127 0.825576 0.107 Uiso 1 1 calc R U . . .
C3 C -0.2889(4) -0.9570(4) 0.9013(3) 0.0857(17) Uani 1 1 d . . . . .
C4 C -0.2043(4) -0.9923(3) 0.9307(2) 0.0741(15) Uani 1 1 d . . . . .
C5 C -0.1364(4) -0.9634(3) 0.9006(2) 0.0778(16) Uani 1 1 d . . . . .
H5 H -0.079504 -0.985066 0.920396 0.093 Uiso 1 1 calc R U . . .
C6 C -0.1488(4) -0.9030(3) 0.8417(3) 0.0814(16) Uani 1 1 d . . . . .
C7 C -0.0008(4) -0.9266(6) 0.8289(4) 0.133(3) Uani 1 1 d . U . . .
H7A H 0.037898 -0.903153 0.800728 0.200 Uiso 1 1 calc R U . . .
H7B H -0.008172 -1.003427 0.825211 0.200 Uiso 1 1 calc R U . . .
H7C H 0.024110 -0.907826 0.874490 0.200 Uiso 1 1 calc R U . . .
C8 C -0.250000 -0.7985(5) 0.750000 0.093(2) Uani 1 2 d S TU P . .
H8A H -0.199381 -0.752334 0.750583 0.112 Uiso 0.5 1 calc R U P . .
H8B H -0.300619 -0.752334 0.749418 0.112 Uiso 0.5 1 calc R U P . .
C9 C -0.4433(5) -0.9814(7) 0.8971(5) 0.154(3) Uani 1 1 d . U . . .
H9A H -0.448684 -1.015890 0.854370 0.231 Uiso 1 1 calc R U . . .
H9B H -0.459151 -0.906744 0.890650 0.231 Uiso 1 1 calc R U . . .
H9C H -0.481793 -1.016061 0.921736 0.231 Uiso 1 1 calc R U . . .
C10 C -0.1879(4) -1.0648(4) 0.9916(2) 0.0795(15) Uani 1 1 d . . . . .
H10A H -0.231723 -1.050615 1.018091 0.095 Uiso 1 1 calc R U . . .
H10B H -0.130278 -1.049456 1.019073 0.095 Uiso 1 1 calc R U . . .
C11 C -0.1926(3) -1.1827(3) 0.97045(18) 0.0586(11) Uani 1 1 d . . . . .
C12 C -0.2726(3) -1.2356(4) 0.95557(19) 0.0611(11) Uani 1 1 d . . . . .
H12 H -0.322945 -1.199610 0.961689 0.073 Uiso 1 1 calc R U . . .
C13 C -0.2802(2) -1.3402(3) 0.93186(18) 0.0501(9) Uani 1 1 d . . . . .
C14 C -0.2055(2) -1.3966(3) 0.92391(15) 0.0389(8) Uani 1 1 d . . . . .
C15 C -0.1252(2) -1.3444(3) 0.93977(16) 0.0447(8) Uani 1 1 d . . . . .
H15 H -0.074478 -1.381072 0.935197 0.054 Uiso 1 1 calc R U . . .
C16 C -0.1184(3) -1.2390(3) 0.96227(18) 0.0528(10) Uani 1 1 d . . . . .
C17 C 0.0349(3) -1.2310(5) 0.9622(4) 0.111(2) Uani 1 1 d . . . . .
H17A H 0.025144 -1.241917 0.914732 0.166 Uiso 1 1 calc R U . . .
H17B H 0.045901 -1.299141 0.984692 0.166 Uiso 1 1 calc R U . . .
H17C H 0.084821 -1.184503 0.976300 0.166 Uiso 1 1 calc R U . . .
C18 C -0.4372(3) -1.3346(5) 0.8961(3) 0.0984(18) Uani 1 1 d . . . . .
H18A H -0.429190 -1.282314 0.863238 0.148 Uiso 1 1 calc R U . . .
H18B H -0.450699 -1.298233 0.934201 0.148 Uiso 1 1 calc R U . . .
H18C H -0.484841 -1.381988 0.877168 0.148 Uiso 1 1 calc R U . . .
C19 C -0.2124(2) -1.5107(3) 0.89658(15) 0.0384(8) Uani 1 1 d . . . . .
H19A H -0.260135 -1.547741 0.911151 0.046 Uiso 1 1 calc R U . . .
H19B H -0.158220 -1.549094 0.914869 0.046 Uiso 1 1 calc R U . . .
C20 C -0.2288(2) -1.5137(2) 0.82062(15) 0.0322(7) Uani 1 1 d . . . . .
C21 C -0.3157(2) -1.5127(3) 0.78488(16) 0.0322(7) Uani 1 1 d . . . . .
C22 C -0.33829(19) -1.5152(2) 0.71559(15) 0.0310(7) Uani 1 1 d . . . . .
C23 C -0.4341(2) -1.5281(3) 0.68449(15) 0.0343(7) Uani 1 1 d . . . . .
C24 C -0.4970(2) -1.4569(3) 0.69933(17) 0.0408(8) Uani 1 1 d . . . . .
H24 H -0.478742 -1.393580 0.722549 0.049 Uiso 1 1 calc R U . . .
C25 C -0.5860(2) -1.4789(3) 0.68009(17) 0.0432(8) Uani 1 1 d . . . . .
H25 H -0.626684 -1.430295 0.690621 0.052 Uiso 1 1 calc R U . . .
C26 C -0.6156(2) -1.5725(3) 0.64530(16) 0.0392(8) Uani 1 1 d . . . . .
C27 C -0.5532(2) -1.6411(3) 0.62788(17) 0.0418(8) Uani 1 1 d . . . . .
H27 H -0.571664 -1.702659 0.602800 0.050 Uiso 1 1 calc R U . . .
C28 C -0.4640(2) -1.6193(3) 0.64727(16) 0.0404(8) Uani 1 1 d . . . . .
H28 H -0.423540 -1.666559 0.635158 0.048 Uiso 1 1 calc R U . . .
C29 C -0.7098(2) -1.6075(3) 0.63382(16) 0.0419(8) Uani 1 1 d . . . . .
C30 C -0.7204(2) -1.7230(4) 0.63883(19) 0.0518(9) Uani 1 1 d . . . . .
C31 C -0.7828(2) -1.5453(3) 0.62247(16) 0.0417(8) Uani 1 1 d . . . . .
C32 C -0.8713(2) -1.5929(3) 0.62337(17) 0.0423(8) Uani 1 1 d . . . . .
C33 C -0.8899(3) -1.6414(4) 0.6793(2) 0.0647(12) Uani 1 1 d . . . . .
H33 H -0.845775 -1.647453 0.717736 0.078 Uiso 1 1 calc R U . . .
C34 C -0.9732(3) -1.6813(4) 0.6795(2) 0.0716(13) Uani 1 1 d . . . . .
H34 H -0.985029 -1.712698 0.718000 0.086 Uiso 1 1 calc R U . . .
C35 C -1.0373(3) -1.6745(4) 0.6233(3) 0.0671(12) Uani 1 1 d . . . . .
H35 H -1.093360 -1.700977 0.623316 0.081 Uiso 1 1 calc R U . . .
C36 C -1.0198(3) -1.6291(4) 0.5669(3) 0.0763(14) Uani 1 1 d . . . . .
H36 H -1.063484 -1.626569 0.528084 0.092 Uiso 1 1 calc R U . . .
C37 C -0.9375(2) -1.5866(4) 0.5670(2) 0.0641(12) Uani 1 1 d . . . . .
H37 H -0.926724 -1.553609 0.528590 0.077 Uiso 1 1 calc R U . . .
C38 C -0.7828(2) -1.4291(3) 0.60615(18) 0.0476(9) Uani 1 1 d . . . . .
C39 C -0.8242(3) -1.3559(4) 0.6398(3) 0.0768(14) Uani 1 1 d . . . . .
H39 H -0.849107 -1.378836 0.674942 0.092 Uiso 1 1 calc R U . . .
C40 C -0.8288(4) -1.2477(5) 0.6212(4) 0.110(2) Uani 1 1 d . . . . .
H40 H -0.855652 -1.197945 0.644479 0.132 Uiso 1 1 calc R U . . .
C41 C -0.7929(4) -1.2147(5) 0.5678(4) 0.104(2) Uani 1 1 d . . . . .
H41 H -0.795541 -1.142441 0.555396 0.125 Uiso 1 1 calc R U . . .
C42 C -0.7542(3) -1.2872(5) 0.5338(3) 0.0842(16) Uani 1 1 d . . . . .
H42 H -0.732158 -1.264949 0.497106 0.101 Uiso 1 1 calc R U . . .
C43 C -0.7473(3) -1.3930(4) 0.5530(2) 0.0610(11) Uani 1 1 d . . . . .
H43 H -0.718446 -1.441536 0.530301 0.073 Uiso 1 1 calc R U . . .
H21 H -0.361(2) -1.514(2) 0.8093(15) 0.030(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.396(7) . ?
O1 C9 1.404(8) . ?
O2 C6 1.374(7) . ?
O2 C7 1.412(7) . ?
O3 C16 1.381(5) . ?
O3 C17 1.397(6) . ?
O4 C13 1.377(5) . ?
O4 C18 1.415(5) . ?
N1 C30 1.138(5) . ?
C1 C2 1.377(8) . ?
C1 C6 1.400(7) . ?
C1 C8 1.519(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(8) . ?
C3 C4 1.395(7) . ?
C4 C5 1.377(7) . ?
C4 C10 1.512(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.522(6) . ?
C11 C12 1.381(6) . ?
C11 C16 1.386(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(6) . ?
C13 C14 1.392(5) . ?
C14 C15 1.382(5) . ?
C14 C19 1.517(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.520(4) . ?
C20 C21 1.392(4) . ?
C20 C22 1.399(4) 2_456 ?
C21 C22 1.386(4) . ?
C21 H21 0.94(3) . ?
C22 C23 1.498(4) . ?
C23 C24 1.397(4) . ?
C23 C28 1.387(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(5) . ?
C26 C27 1.391(5) . ?
C26 C29 1.496(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.447(6) . ?
C29 C31 1.350(5) . ?
C31 C32 1.499(5) . ?
C31 C38 1.478(5) . ?
C32 C33 1.375(5) . ?
C32 C37 1.376(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.354(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.362(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.375(6) . ?
C38 C43 1.391(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.352(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.367(7) . ?
C43 H43 0.9300 . ?

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 C9 117.9(6) . . ?
C6 O2 C7 117.7(4) . . ?
C16 O3 C17 118.0(3) . . ?
C13 O4 C18 118.0(4) . . ?
C2 C1 C6 118.4(5) . . ?
C2 C1 C8 121.2(5) . . ?
C6 C1 C8 120.4(6) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.5(5) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 O1 124.7(5) . . ?
C2 C3 C4 119.6(6) . . ?
C4 C3 O1 115.7(5) . . ?
C3 C4 C10 121.5(6) . . ?
C5 C4 C3 117.7(5) . . ?
C5 C4 C10 120.7(5) . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.1(5) . . ?
C6 C5 H5 118.5 . . ?
O2 C6 C1 116.4(5) . . ?
O2 C6 C5 125.1(5) . . ?
C5 C6 C1 118.6(6) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 C1 113.4(5) . 2_456 ?
C1 C8 H8A 108.9 2_456 . ?
C1 C8 H8A 108.9 . . ?
C1 C8 H8B 108.9 2_456 . ?
C1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.6 . . ?
C4 C10 H10B 109.6 . . ?
C4 C10 C11 110.3(3) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 C16 117.8(4) . . ?
C16 C11 C10 121.8(4) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.9(4) . . ?
C13 C12 H12 119.0 . . ?
O4 C13 C12 123.5(4) . . ?
O4 C13 C14 116.4(3) . . ?
C12 C13 C14 120.1(4) . . ?
C13 C14 C19 121.0(3) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C19 120.9(3) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
O3 C16 C11 115.9(3) . . ?
O3 C16 C15 123.5(4) . . ?
C15 C16 C11 120.6(4) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.1 . . ?
C14 C19 H19B 109.1 . . ?
C14 C19 C20 112.5(3) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 C22 118.0(3) . 2_456 ?
C22 C20 C19 123.8(3) 2_456 . ?
C20 C21 H21 117.8(18) . . ?
C22 C21 C20 123.0(3) . . ?
C22 C21 H21 119.1(18) . . ?
C20 C22 C23 124.1(3) 2_456 . ?
C21 C22 C20 118.9(3) . 2_456 ?
C21 C22 C23 116.8(3) . . ?
C24 C23 C22 121.2(3) . . ?
C28 C23 C22 120.6(3) . . ?
C28 C23 C24 117.7(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 118.0(3) . . ?
C25 C26 C29 122.0(3) . . ?
C27 C26 C29 119.5(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C26 113.4(3) . . ?
C31 C29 C26 128.3(3) . . ?
C31 C29 C30 118.2(3) . . ?
N1 C30 C29 177.3(4) . . ?
C29 C31 C32 120.8(3) . . ?
C29 C31 C38 123.7(3) . . ?
C38 C31 C32 115.5(3) . . ?
C33 C32 C31 122.4(3) . . ?
C33 C32 C37 118.1(3) . . ?
C37 C32 C31 119.5(3) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(4) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.4(4) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C31 120.5(4) . . ?
C39 C38 C43 118.8(4) . . ?
C43 C38 C31 120.5(4) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(6) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(5) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(5) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.8(5) . . ?
C42 C43 H43 119.6 . . ?

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
O1 C3 C4 C5 179.1(4) . . . . ?
O1 C3 C4 C10 2.2(6) . . . . ?
O4 C13 C14 C15 -179.2(3) . . . . ?
O4 C13 C14 C19 2.6(5) . . . . ?
C1 C2 C3 O1 -178.3(5) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C2 C1 C6 O2 178.2(4) . . . . ?
C2 C1 C6 C5 -2.3(6) . . . . ?
C2 C1 C8 C1 -92.7(4) . . . 2_456 ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C10 -177.7(4) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C3 C4 C10 C11 91.0(5) . . . . ?
C4 C5 C6 O2 -177.4(4) . . . . ?
C4 C5 C6 C1 3.1(6) . . . . ?
C4 C10 C11 C12 -85.5(6) . . . . ?
C4 C10 C11 C16 91.2(5) . . . . ?
C5 C4 C10 C11 -85.8(5) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C6 C1 C8 C1 85.8(4) . . . 2_456 ?
C7 O2 C6 C1 -169.7(5) . . . . ?
C7 O2 C6 C5 10.9(7) . . . . ?
C8 C1 C2 C3 178.5(4) . . . . ?
C8 C1 C6 O2 -0.3(6) . . . . ?
C8 C1 C6 C5 179.2(4) . . . . ?
C9 O1 C3 C2 16.4(8) . . . . ?
C9 O1 C3 C4 -163.6(5) . . . . ?
C10 C4 C5 C6 175.4(4) . . . . ?
C10 C11 C12 C13 175.5(4) . . . . ?
C10 C11 C16 O3 3.6(6) . . . . ?
C10 C11 C16 C15 -176.7(4) . . . . ?
C11 C12 C13 O4 -179.8(4) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C12 C11 C16 O3 -179.6(4) . . . . ?
C12 C11 C16 C15 0.2(6) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C12 C13 C14 C19 -178.7(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C13 C14 C19 C20 87.8(4) . . . . ?
C14 C15 C16 O3 -179.4(3) . . . . ?
C14 C15 C16 C11 0.9(6) . . . . ?
C14 C19 C20 C21 -89.3(4) . . . . ?
C14 C19 C20 C22 89.3(4) . . . 2_456 ?
C15 C14 C19 C20 -90.3(4) . . . . ?
C16 C11 C12 C13 -1.4(6) . . . . ?
C17 O3 C16 C11 -171.4(5) . . . . ?
C17 O3 C16 C15 8.8(7) . . . . ?
C18 O4 C13 C12 27.6(6) . . . . ?
C18 O4 C13 C14 -153.7(4) . . . . ?
C19 C14 C15 C16 177.5(3) . . . . ?
C19 C20 C21 C22 -180.0(3) . . . . ?
C20 C21 C22 C20 -3.0(4) . . . 2_456 ?
C20 C21 C22 C23 172.3(3) . . . . ?
C20 C22 C23 C24 -129.4(3) 2_456 . . . ?
C20 C22 C23 C28 59.4(4) 2_456 . . . ?
C21 C22 C23 C24 55.6(4) . . . . ?
C21 C22 C23 C28 -115.6(3) . . . . ?
C22 C20 C21 C22 1.3(4) 2_456 . . . ?
C22 C23 C24 C25 -168.7(3) . . . . ?
C22 C23 C28 C27 169.0(3) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C23 C28 C27 -2.6(5) . . . . ?
C24 C25 C26 C27 -2.7(5) . . . . ?
C24 C25 C26 C29 169.6(3) . . . . ?
C25 C26 C27 C28 2.9(5) . . . . ?
C25 C26 C29 C30 -141.7(3) . . . . ?
C25 C26 C29 C31 35.5(5) . . . . ?
C26 C27 C28 C23 -0.2(5) . . . . ?
C26 C29 C31 C32 -169.7(3) . . . . ?
C26 C29 C31 C38 12.6(5) . . . . ?
C27 C26 C29 C30 30.5(4) . . . . ?
C27 C26 C29 C31 -152.3(3) . . . . ?
C28 C23 C24 C25 2.8(5) . . . . ?
C29 C26 C27 C28 -169.6(3) . . . . ?
C29 C31 C32 C33 61.1(5) . . . . ?
C29 C31 C32 C37 -120.2(4) . . . . ?
C29 C31 C38 C39 -131.2(4) . . . . ?
C29 C31 C38 C43 54.0(5) . . . . ?
C30 C29 C31 C32 7.3(5) . . . . ?
C30 C29 C31 C38 -170.4(3) . . . . ?
C31 C32 C33 C34 177.7(4) . . . . ?
C31 C32 C37 C36 -179.4(4) . . . . ?
C31 C38 C39 C40 -175.9(4) . . . . ?
C31 C38 C43 C42 174.0(4) . . . . ?
C32 C31 C38 C39 51.0(5) . . . . ?
C32 C31 C38 C43 -123.8(3) . . . . ?
C32 C33 C34 C35 1.2(7) . . . . ?
C33 C32 C37 C36 -0.6(7) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C34 C35 C36 C37 -2.0(8) . . . . ?
C35 C36 C37 C32 2.1(8) . . . . ?
C37 C32 C33 C34 -1.0(7) . . . . ?
C38 C31 C32 C33 -121.0(4) . . . . ?
C38 C31 C32 C37 57.7(5) . . . . ?
C38 C39 C40 C41 1.3(9) . . . . ?
C39 C38 C43 C42 -0.9(6) . . . . ?
C39 C40 C41 C42 0.3(9) . . . . ?
C40 C41 C42 C43 -2.2(9) . . . . ?
C41 C42 C43 C38 2.5(7) . . . . ?
C43 C38 C39 C40 -1.0(7) . . . . ?

_platon_squeeze_details          
;
TITL 1_pl             P 1 2/n 1    R = 0.26
CELL   15.5235   12.3965   20.4377     90.00    102.15     90.00
SPGR P2/n
# Solvent Accessible Volume =       737
# Electrons Found in S.A.V. =       164
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.354 0.196 0.247 !       7.12 eA-3
C102 0.750 0.802 0.719 !       2.06 eA-3
C103 0.715 0.832 0.730 !       2.05 eA-3
C104 0.819 0.070 0.236 !       2.01 eA-3
C105 0.250 0.250 0.251 !       1.89 eA-3
C106 0.250 0.016 0.742 !       1.57 eA-3
C107 0.161 0.983 0.719 !       1.38 eA-3
C108 0.747 0.069 0.225 !       1.12 eA-3
C109 0.168 0.023 0.734 !       1.11 eA-3
C110 0.606 0.187 0.279 !       1.08 eA-3
Q111 0.710 0.024 0.314 !       0.98 eA-3
C112 0.407 0.841 0.769 !       0.91 eA-3
Q113 0.589 0.588 0.394 !       0.89 eA-3
Q114 0.403 0.358 0.079 !       0.84 eA-3
Q115 0.186 0.549 0.191 !       0.83 eA-3
Q116 0.061 0.591 0.190 !       0.83 eA-3
Q117 0.857 0.475 0.690 !       0.83 eA-3
Q118 0.143 0.525 0.310 !       0.83 eA-3
Q119 0.327 0.354 0.064 !       0.83 eA-3
C120 0.235 0.277 0.293 !       0.83 eA-3
Q121 0.987 0.654 0.156 !       0.81 eA-3
Q122 0.781 0.581 0.886 !       0.80 eA-3
Q123 0.255 0.373 0.439 !       0.79 eA-3
Q124 0.671 0.538 0.750 !       0.77 eA-3
Q125 0.704 0.502 0.641 !       0.76 eA-3
C126 0.922 0.077 0.264 !       0.76 eA-3
Q127 0.391 0.291 0.470 !       0.76 eA-3
Q128 0.873 0.443 0.799 !       0.75 eA-3
Q129 0.723 0.068 0.561 !       0.75 eA-3
Q130 0.824 1.005 0.202 !       0.74 eA-3
C131 0.902 0.118 0.227 !       0.73 eA-3
Q132 0.134 0.685 0.158 !       0.73 eA-3
Q133 0.341 0.469 0.207 !       0.72 eA-3
Q134 0.082 0.403 0.529 !       0.71 eA-3
Q135 0.731 0.469 0.718 !       0.71 eA-3
Q136 0.783 0.398 0.423 !       0.71 eA-3
Q137 0.730 0.126 0.271 !       0.69 eA-3
Q138 0.461 0.483 0.294 !       0.68 eA-3
C139 0.472 0.877 0.764 !       0.68 eA-3
Q140 0.114 0.391 0.655 !       0.67 eA-3
Q141 0.687 0.893 0.682 !       0.67 eA-3
Q142 0.629 0.155 0.204 !       0.67 eA-3
Q143 0.358 0.537 0.236 !       0.67 eA-3
Q144 0.831 0.026 0.859 !       0.66 eA-3
C145 0.449 0.199 0.278 !       0.66 eA-3
Q146 0.149 0.494 0.331 !       0.66 eA-3
Q147 0.818 0.395 0.394 !       0.66 eA-3
Q148 0.047 0.668 0.174 !       0.66 eA-3
C149 0.640 0.974 0.160 !       0.66 eA-3
Q150 0.657 0.372 0.501 !       0.66 eA-3
Q151 0.730 0.522 0.811 !       0.65 eA-3
Q152 0.982 0.484 0.174 !       0.65 eA-3
Q153 0.640 0.530 0.107 !       0.65 eA-3
Q154 0.808 0.892 0.686 !       0.65 eA-3
Q155 0.998 0.030 0.438 !       0.64 eA-3
Q156 0.237 0.235 0.640 !       0.63 eA-3
Q157 0.840 0.218 0.203 !       0.63 eA-3
Q158 0.746 0.069 0.309 !       0.63 eA-3
Q159 0.489 0.722 0.147 !       0.63 eA-3
Q160 0.276 0.316 0.277 !       0.62 eA-3
Q161 0.920 0.629 0.153 !       0.62 eA-3
Q162 0.750 0.406 0.749 !       0.62 eA-3
Q163 0.889 0.732 0.931 !       0.61 eA-3
Q164 0.142 0.920 0.428 !       0.61 eA-3
Q165 0.921 0.973 0.325 !       0.61 eA-3
Q166 0.781 0.412 0.359 !       0.61 eA-3
Q167 0.198 0.954 0.345 !       0.61 eA-3
Q168 0.405 0.996 0.124 !       0.60 eA-3
Q169 0.609 0.094 0.332 !       0.60 eA-3
Q170 0.718 0.596 0.404 !       0.60 eA-3
Q171 0.682 0.433 0.752 !       0.60 eA-3
Q172 0.250 0.422 0.751 !       0.59 eA-3
Q173 0.456 0.479 0.703 !       0.59 eA-3
Q174 0.341 0.622 0.329 !       0.59 eA-3
Q175 0.749 0.581 0.373 !       0.59 eA-3
Q176 0.344 0.933 0.881 !       0.59 eA-3
Q177 0.236 0.898 0.390 !       0.59 eA-3
Q178 0.768 0.478 0.377 !       0.59 eA-3
Q179 0.782 0.061 0.819 !       0.59 eA-3
Q180 0.312 0.928 0.064 !       0.59 eA-3
Q181 0.379 0.337 0.105 !       0.58 eA-3
Q182 0.674 0.566 0.145 !       0.58 eA-3
Q183 0.249 0.666 0.951 !       0.58 eA-3
Q184 0.063 0.877 0.692 !       0.57 eA-3
Q185 0.641 0.124 0.606 !       0.57 eA-3
Q186 0.577 0.798 0.543 !       0.57 eA-3
Q187 0.759 0.918 0.819 !       0.57 eA-3
Q188 0.517 0.597 0.379 !       0.57 eA-3
Q189 0.503 0.936 0.145 !       0.57 eA-3
Q190 0.500 0.985 0.679 !       0.57 eA-3
Q191 0.254 0.935 0.152 !       0.57 eA-3
Q192 0.203 0.456 0.657 !       0.56 eA-3
Q193 0.840 0.560 0.131 !       0.56 eA-3
Q194 0.669 0.875 0.158 !       0.56 eA-3
Q195 0.893 0.616 0.442 !       0.56 eA-3
Q196 0.136 0.316 0.013 !       0.56 eA-3
Q197 0.708 0.937 0.281 !       0.56 eA-3
Q198 0.591 0.029 0.278 !       0.56 eA-3
Q199 0.282 0.921 0.860 !       0.55 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 0.128 -0.086 0.750 369 83 ' '
2 0.653 0.086 0.250 368 83 ' '

_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_TPAN-P5-EA
_database_code_depnum_ccdc_archive 'CCDC 2380579'
loop_
_audit_author_name
_audit_author_address
'Menghao Li'
;Jilin University
China
;
_audit_update_record             
;
2025-09-24 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C4 H8 O2), C85 H72 N2 O8'
_chemical_formula_sum            'C93 H88 N2 O12'
_chemical_formula_weight         1425.65
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.7269(8)
_cell_length_b                   22.0508(11)
_cell_length_c                   20.6123(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.142(2)
_cell_angle_gamma                90
_cell_volume                     7846.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    271.00
_cell_measurement_theta_max      25.032
_cell_measurement_theta_min      2.730
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.9367.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            204316
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_temperature      271.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10539
_reflns_number_total             13916
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         13916
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.059
_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)+(0.0653P)²+6.2780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 O1, O2, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, O12, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C36(H36A,H36B), C43(H43A,H43B), C50(H50A,H50B), C57(H57A,H57B),
 C64(H64A,H64B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C34(H34),
  C38(H38), C41(H41), C45(H45), C48(H48), C52(H52), C55(H55), C59(H59),
 C62(H62), C74(H74), C75(H75), C77(H77), C78(H78), C83(H83), C84(H84), C85(H85),
  C86(H86), C87(H87), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C5(H5A,H5B,H5C), C8(H8A,H8B,
 H8C)
;
_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 0.2881(5) 0.2799(4) 0.1612(3) 0.324(5) Uani 1 1 d . . . . .
O2 O 0.3156(3) 0.2798(2) 0.2661(2) 0.1631(16) Uani 1 1 d . . . . .
C1 C 0.4102(4) 0.2050(2) 0.3019(3) 0.143(2) Uani 1 1 d . . . . .
H1A H 0.451408 0.224411 0.286500 0.215 Uiso 1 1 calc R U . . .
H1B H 0.417381 0.161877 0.302138 0.215 Uiso 1 1 calc R U . . .
H1C H 0.410512 0.218702 0.346135 0.215 Uiso 1 1 calc R U . . .
C2 C 0.3370(4) 0.2202(3) 0.2580(4) 0.162(2) Uani 1 1 d . . . . .
H2A H 0.340662 0.214126 0.212190 0.194 Uiso 1 1 calc R U . . .
H2B H 0.297283 0.193231 0.266721 0.194 Uiso 1 1 calc R U . . .
C3 C 0.2810(5) 0.3107(4) 0.2127(3) 0.185(3) Uani 1 1 d . . . . .
C4 C 0.2723(3) 0.3739(3) 0.2182(3) 0.145(2) Uani 1 1 d . . . . .
H4A H 0.246184 0.382361 0.253226 0.218 Uiso 1 1 calc R U . . .
H4B H 0.242453 0.389662 0.176908 0.218 Uiso 1 1 calc R U . . .
H4C H 0.322451 0.392794 0.228390 0.218 Uiso 1 1 calc R U . . .
O3 O 0.32875(12) 0.12772(9) 0.68934(10) 0.0697(6) Uani 1 1 d . . . . .
O4 O 0.14418(13) 0.26267(9) 0.81765(11) 0.0718(6) Uani 1 1 d . . . . .
O5 O 0.28612(12) 0.06692(11) 0.93633(11) 0.0768(6) Uani 1 1 d . . . . .
O6 O 0.57491(12) 0.08642(13) 0.88044(11) 0.0880(7) Uani 1 1 d . . . . .
O7 O 0.70956(13) 0.27772(9) 0.97745(13) 0.0824(7) Uani 1 1 d . . . . .
O8 O 0.50033(13) 0.15934(9) 1.09444(11) 0.0701(5) Uani 1 1 d . . . . .
O9 O 0.49215(12) 0.37737(9) 1.08612(9) 0.0638(5) Uani 1 1 d . . . . .
O10 O 0.53362(11) 0.46761(10) 0.84682(10) 0.0668(5) Uani 1 1 d . . . . .
N1 N 0.21171(17) 0.60876(13) 1.12759(14) 0.0783(8) Uani 1 1 d . . . . .
N2 N 0.29538(17) 0.42209(17) 0.38171(13) 0.0919(10) Uani 1 1 d . . . . .
C9 C 0.55992(16) 0.43687(13) 0.40507(15) 0.0595(7) Uani 1 1 d . . . . .
H9 H 0.587243 0.458124 0.441960 0.071 Uiso 1 1 calc R U . . .
C10 C 0.57859(18) 0.44446(16) 0.34479(18) 0.0741(9) Uani 1 1 d . . . . .
H10 H 0.617196 0.471817 0.340787 0.089 Uiso 1 1 calc R U . . .
C11 C 0.5412(2) 0.41235(19) 0.29059(18) 0.0850(11) Uani 1 1 d . . . . .
H11 H 0.554176 0.417724 0.249701 0.102 Uiso 1 1 calc R U . . .
C12 C 0.4843(2) 0.37198(19) 0.29667(16) 0.0851(10) Uani 1 1 d . . . . .
H12 H 0.459410 0.349365 0.259925 0.102 Uiso 1 1 calc R U . . .
C13 C 0.46351(18) 0.36463(15) 0.35707(14) 0.0679(8) Uani 1 1 d . . . . .
H13 H 0.424601 0.337373 0.360598 0.081 Uiso 1 1 calc R U . . .
C14 C 0.50049(15) 0.39771(12) 0.41205(13) 0.0497(6) Uani 1 1 d . . . . .
C15 C 0.47953(15) 0.39243(11) 0.47763(12) 0.0474(6) Uani 1 1 d . . . . .
C16 C 0.54647(15) 0.38756(12) 0.53602(13) 0.0515(6) Uani 1 1 d . . . . .
C17 C 0.59678(18) 0.33886(15) 0.54166(16) 0.0693(8) Uani 1 1 d . . . . .
H17 H 0.588306 0.308859 0.509102 0.083 Uiso 1 1 calc R U . . .
C18 C 0.6596(2) 0.3345(2) 0.5953(2) 0.0967(13) Uani 1 1 d . . . . .
H18 H 0.692140 0.300960 0.599341 0.116 Uiso 1 1 calc R U . . .
C19 C 0.6740(2) 0.3791(3) 0.6426(2) 0.1074(15) Uani 1 1 d . . . . .
H19 H 0.716265 0.376033 0.678608 0.129 Uiso 1 1 calc R U . . .
C20 C 0.6262(3) 0.4280(2) 0.63651(19) 0.1033(13) Uani 1 1 d . . . . .
H20 H 0.636630 0.458866 0.668036 0.124 Uiso 1 1 calc R U . . .
C21 C 0.5621(2) 0.43227(16) 0.58372(16) 0.0774(9) Uani 1 1 d . . . . .
H21 H 0.529321 0.465631 0.580550 0.093 Uiso 1 1 calc R U . . .
C22 C 0.40484(14) 0.39534(11) 0.48391(11) 0.0467(6) Uani 1 1 d . . . . .
C23 C 0.34526(16) 0.40960(15) 0.42546(14) 0.0602(7) Uani 1 1 d . . . . .
C24 C 0.37534(14) 0.38926(11) 0.54567(11) 0.0432(5) Uani 1 1 d . . . . .
C25 C 0.40994(17) 0.35231(13) 0.59854(13) 0.0585(7) Uani 1 1 d . . . . .
H25 H 0.451557 0.327944 0.594776 0.070 Uiso 1 1 calc R U . . .
C26 C 0.38366(16) 0.35107(12) 0.65671(13) 0.0559(7) Uani 1 1 d . . . . .
H26 H 0.408521 0.326325 0.691594 0.067 Uiso 1 1 calc R U . . .
C27 C 0.32131(13) 0.38576(10) 0.66425(10) 0.0380(5) Uani 1 1 d . . . . .
C28 C 0.28361(14) 0.41945(12) 0.60999(11) 0.0467(6) Uani 1 1 d . . . . .
H28 H 0.239650 0.441415 0.612723 0.056 Uiso 1 1 calc R U . . .
C29 C 0.30975(14) 0.42124(12) 0.55176(11) 0.0474(6) Uani 1 1 d . . . . .
H29 H 0.283000 0.444224 0.516055 0.057 Uiso 1 1 calc R U . . .
C30 C 0.30171(12) 0.39417(10) 0.73046(10) 0.0345(5) Uani 1 1 d . . . . .
C31 C 0.34850(12) 0.43479(10) 0.77355(10) 0.0364(5) Uani 1 1 d . . . . .
H31 H 0.391791 0.450667 0.761219 0.044 Uiso 1 1 calc R U . . .
C32 C 0.33353(12) 0.45267(9) 0.83401(10) 0.0326(4) Uani 1 1 d . . . . .
C33 C 0.26744(12) 0.42935(9) 0.85144(10) 0.0339(5) Uani 1 1 d . . . . .
C34 C 0.22265(12) 0.38685(10) 0.80990(10) 0.0359(5) Uani 1 1 d . . . . .
H34 H 0.180043 0.370270 0.822719 0.043 Uiso 1 1 calc R U . . .
C35 C 0.23868(12) 0.36794(10) 0.74987(10) 0.0362(5) Uani 1 1 d . . . . .
C36 C 0.18894(13) 0.31876(11) 0.70935(11) 0.0434(5) Uani 1 1 d . . . . .
H36A H 0.135458 0.324812 0.711781 0.052 Uiso 1 1 calc R U . . .
H36B H 0.191587 0.322697 0.663047 0.052 Uiso 1 1 calc R U . . .
C37 C 0.21368(13) 0.25519(11) 0.73307(11) 0.0415(5) Uani 1 1 d . . . . .
C38 C 0.25950(14) 0.22094(11) 0.70061(12) 0.0455(6) Uani 1 1 d . . . . .
H38 H 0.274065 0.237379 0.663738 0.055 Uiso 1 1 calc R U . . .
C39 C 0.28426(14) 0.16309(11) 0.72134(12) 0.0473(6) Uani 1 1 d . . . . .
C40 C 0.26313(14) 0.13669(11) 0.77611(12) 0.0483(6) Uani 1 1 d . . . . .
C41 C 0.21710(15) 0.17073(12) 0.80840(13) 0.0527(6) Uani 1 1 d . . . . .
H41 H 0.202400 0.154208 0.845164 0.063 Uiso 1 1 calc R U . . .
C42 C 0.19229(14) 0.22859(11) 0.78766(13) 0.0482(6) Uani 1 1 d . . . . .
C43 C 0.28974(16) 0.07364(12) 0.80059(14) 0.0568(7) Uani 1 1 d . . . . .
H43A H 0.299937 0.050192 0.763692 0.068 Uiso 1 1 calc R U . . .
H43B H 0.248472 0.053596 0.816194 0.068 Uiso 1 1 calc R U . . .
C44 C 0.36253(15) 0.07468(11) 0.85676(13) 0.0496(6) Uani 1 1 d . . . . .
C45 C 0.43466(16) 0.07930(13) 0.84240(14) 0.0579(7) Uani 1 1 d . . . . .
H45 H 0.438322 0.080278 0.798112 0.070 Uiso 1 1 calc R U . . .
C46 C 0.50195(15) 0.08252(13) 0.89240(14) 0.0568(7) Uani 1 1 d . . . . .
C47 C 0.49847(15) 0.08069(10) 0.95873(13) 0.0494(6) Uani 1 1 d . . . . .
C48 C 0.42642(16) 0.07456(11) 0.97339(13) 0.0534(6) Uani 1 1 d . . . . .
H48 H 0.423014 0.072033 1.017671 0.064 Uiso 1 1 calc R U . . .
C49 C 0.35896(15) 0.07210(11) 0.92331(14) 0.0524(6) Uani 1 1 d . . . . .
C50 C 0.57112(16) 0.08855(11) 1.01384(14) 0.0570(7) Uani 1 1 d . . . . .
H50A H 0.614379 0.068454 1.001314 0.068 Uiso 1 1 calc R U . . .
H50B H 0.563448 0.069943 1.054489 0.068 Uiso 1 1 calc R U . . .
C51 C 0.58944(15) 0.15567(11) 1.02597(12) 0.0498(6) Uani 1 1 d . . . . .
C52 C 0.64335(15) 0.18487(12) 0.99765(14) 0.0555(7) Uani 1 1 d . . . . .
H52 H 0.670556 0.162498 0.972246 0.067 Uiso 1 1 calc R U . . .
C53 C 0.65788(15) 0.24663(12) 1.00617(14) 0.0571(7) Uani 1 1 d . . . . .
C54 C 0.61912(15) 0.28069(11) 1.04448(13) 0.0517(6) Uani 1 1 d . . . . .
C55 C 0.56652(16) 0.25152(12) 1.07385(13) 0.0539(6) Uani 1 1 d . . . . .
H55 H 0.540595 0.273635 1.100474 0.065 Uiso 1 1 calc R U . . .
C56 C 0.55142(15) 0.19004(11) 1.06458(12) 0.0513(6) Uani 1 1 d . . . . .
C57 C 0.63225(16) 0.34862(11) 1.05387(15) 0.0607(7) Uani 1 1 d . . . . .
H57A H 0.633296 0.359030 1.099783 0.073 Uiso 1 1 calc R U . . .
H57B H 0.682375 0.358823 1.045408 0.073 Uiso 1 1 calc R U . . .
C58 C 0.57019(14) 0.38622(10) 1.00820(13) 0.0471(6) Uani 1 1 d . . . . .
C59 C 0.58129(14) 0.40880(11) 0.94869(13) 0.0507(6) Uani 1 1 d . . . . .
H59 H 0.627677 0.400818 0.936459 0.061 Uiso 1 1 calc R U . . .
C60 C 0.52479(14) 0.44330(11) 0.90635(12) 0.0458(6) Uani 1 1 d . . . . .
C61 C 0.45505(13) 0.45558(9) 0.92378(11) 0.0377(5) Uani 1 1 d . . . . .
C62 C 0.44388(13) 0.43320(10) 0.98345(11) 0.0409(5) Uani 1 1 d . . . . .
H62 H 0.397699 0.441468 0.995902 0.049 Uiso 1 1 calc R U . . .
C63 C 0.50016(14) 0.39857(10) 1.02530(11) 0.0451(6) Uani 1 1 d . . . . .
C64 C 0.39191(13) 0.49316(10) 0.87948(11) 0.0385(5) Uani 1 1 d . . . . .
H64A H 0.365685 0.517297 0.906990 0.046 Uiso 1 1 calc R U . . .
H64B H 0.415028 0.520634 0.852751 0.046 Uiso 1 1 calc R U . . .
C65 C 0.6058(3) 0.4644(3) 0.8308(3) 0.140(2) Uani 1 1 d . . . . .
H65A H 0.606255 0.490589 0.793650 0.210 Uiso 1 1 calc R U . . .
H65B H 0.615523 0.423431 0.819180 0.210 Uiso 1 1 calc R U . . .
H65C H 0.645273 0.476969 0.868394 0.210 Uiso 1 1 calc R U . . .
C66 C 0.4181(2) 0.3761(2) 1.09811(17) 0.0937(12) Uani 1 1 d . . . . .
H66A H 0.383584 0.355672 1.062073 0.141 Uiso 1 1 calc R U . . .
H66B H 0.400295 0.416797 1.101571 0.141 Uiso 1 1 calc R U . . .
H66C H 0.419260 0.354819 1.138983 0.141 Uiso 1 1 calc R U . . .
C67 C 0.4491(3) 0.19340(19) 1.1208(3) 0.1189(17) Uani 1 1 d . . . . .
H67A H 0.413001 0.166945 1.135049 0.178 Uiso 1 1 calc R U . . .
H67B H 0.421551 0.220761 1.087541 0.178 Uiso 1 1 calc R U . . .
H67C H 0.477268 0.216173 1.158293 0.178 Uiso 1 1 calc R U . . .
C68 C 0.7641(3) 0.2448(2) 0.9528(3) 0.1255(18) Uani 1 1 d . . . . .
H68A H 0.738139 0.220363 0.915899 0.188 Uiso 1 1 calc R U . . .
H68B H 0.792964 0.219167 0.987238 0.188 Uiso 1 1 calc R U . . .
H68C H 0.798837 0.272346 0.938149 0.188 Uiso 1 1 calc R U . . .
C69 C 0.5828(2) 0.11004(18) 0.8192(2) 0.0925(11) Uani 1 1 d . . . . .
H69A H 0.560705 0.082283 0.784158 0.139 Uiso 1 1 calc R U . . .
H69B H 0.636748 0.115750 0.820163 0.139 Uiso 1 1 calc R U . . .
H69C H 0.556423 0.148281 0.811369 0.139 Uiso 1 1 calc R U . . .
C70 C 0.2790(2) 0.0764(2) 1.0018(2) 0.1171(17) Uani 1 1 d . . . . .
H70A H 0.225481 0.073008 1.003590 0.176 Uiso 1 1 calc R U . . .
H70B H 0.297669 0.116119 1.016159 0.176 Uiso 1 1 calc R U . . .
H70C H 0.308782 0.046474 1.030443 0.176 Uiso 1 1 calc R U . . .
C71 C 0.36367(19) 0.15587(15) 0.64241(17) 0.0762(9) Uani 1 1 d . . . . .
H71A H 0.324280 0.169702 0.605349 0.114 Uiso 1 1 calc R U . . .
H71B H 0.396640 0.127332 0.627077 0.114 Uiso 1 1 calc R U . . .
H71C H 0.393940 0.189812 0.662766 0.114 Uiso 1 1 calc R U . . .
C72 C 0.1374(2) 0.24540(17) 0.88210(18) 0.0897(11) Uani 1 1 d . . . . .
H72A H 0.110481 0.207412 0.879659 0.135 Uiso 1 1 calc R U . . .
H72B H 0.109100 0.275874 0.899859 0.135 Uiso 1 1 calc R U . . .
H72C H 0.188161 0.241177 0.910577 0.135 Uiso 1 1 calc R U . . .
C73 C 0.24200(12) 0.44879(10) 0.91233(10) 0.0357(5) Uani 1 1 d . . . . .
C74 C 0.22332(14) 0.50901(10) 0.92168(11) 0.0429(5) Uani 1 1 d . . . . .
H74 H 0.228322 0.537924 0.890078 0.052 Uiso 1 1 calc R U . . .
C75 C 0.19739(14) 0.52644(10) 0.97739(11) 0.0435(5) Uani 1 1 d . . . . .
H75 H 0.186545 0.567081 0.983190 0.052 Uiso 1 1 calc R U . . .
C76 C 0.18726(13) 0.48417(10) 1.02488(11) 0.0403(5) Uani 1 1 d . . . . .
C77 C 0.20697(14) 0.42415(11) 1.01610(12) 0.0446(5) Uani 1 1 d . . . . .
H77 H 0.202543 0.395304 1.047939 0.053 Uiso 1 1 calc R U . . .
C78 C 0.23309(13) 0.40692(10) 0.96052(11) 0.0415(5) Uani 1 1 d . . . . .
H78 H 0.244973 0.366408 0.955228 0.050 Uiso 1 1 calc R U . . .
C79 C 0.15654(13) 0.50456(10) 1.08274(11) 0.0411(5) Uani 1 1 d . . . . .
C80 C 0.18630(15) 0.56255(13) 1.10921(13) 0.0520(6) Uani 1 1 d . . . . .
C81 C 0.10283(13) 0.47588(11) 1.10903(11) 0.0410(5) Uani 1 1 d . . . . .
C82 C 0.06297(13) 0.41988(11) 1.07869(12) 0.0447(5) Uani 1 1 d . . . . .
C83 C 0.02784(16) 0.41713(13) 1.01136(13) 0.0585(7) Uani 1 1 d . . . . .
H83 H 0.028385 0.450925 0.984470 0.070 Uiso 1 1 calc R U . . .
C84 C -0.00795(19) 0.36442(16) 0.98411(18) 0.0781(10) Uani 1 1 d . . . . .
H84 H -0.032582 0.363288 0.939186 0.094 Uiso 1 1 calc R U . . .
C85 C -0.0075(2) 0.31373(16) 1.0228(2) 0.0859(11) Uani 1 1 d . . . . .
H85 H -0.030349 0.278035 1.003762 0.103 Uiso 1 1 calc R U . . .
C86 C 0.0268(2) 0.31575(15) 1.0895(2) 0.0800(10) Uani 1 1 d . . . . .
H86 H 0.027227 0.281410 1.115739 0.096 Uiso 1 1 calc R U . . .
C87 C 0.06076(17) 0.36876(13) 1.11763(15) 0.0591(7) Uani 1 1 d . . . . .
H87 H 0.082361 0.370278 1.163156 0.071 Uiso 1 1 calc R U . . .
C88 C 0.07823(15) 0.50036(11) 1.16858(12) 0.0460(6) Uani 1 1 d . . . . .
C89 C 0.13110(19) 0.51758(14) 1.22598(13) 0.0649(8) Uani 1 1 d . . . . .
H89 H 0.183901 0.513520 1.228462 0.078 Uiso 1 1 calc R U . . .
C90 C 0.1056(3) 0.54095(17) 1.27996(16) 0.0884(11) Uani 1 1 d . . . . .
H90 H 0.141417 0.551893 1.318549 0.106 Uiso 1 1 calc R U . . .
C91 C 0.0280(3) 0.54792(16) 1.2766(2) 0.0918(12) Uani 1 1 d . . . . .
H91 H 0.011298 0.564276 1.312490 0.110 Uiso 1 1 calc R U . . .
C92 C -0.0250(2) 0.53073(15) 1.22018(18) 0.0778(10) Uani 1 1 d . . . . .
H92 H -0.077696 0.535487 1.217857 0.093 Uiso 1 1 calc R U . . .
C93 C -0.00038(17) 0.50638(13) 1.16685(14) 0.0580(7) Uani 1 1 d . . . . .
H93 H -0.036760 0.493835 1.129285 0.070 Uiso 1 1 calc R U . . .
O11 O 0.5025(3) 0.2455(2) 0.7429(2) 0.1770(19) Uani 1 1 d . . . . .
O12 O 0.5114(3) 0.27879(18) 0.8433(2) 0.1566(16) Uani 1 1 d . . . . .
C5 C 0.6177(5) 0.2916(4) 0.7966(4) 0.254(5) Uani 1 1 d . . . . .
H5A H 0.617108 0.333214 0.782899 0.380 Uiso 1 1 calc R U . . .
H5B H 0.643790 0.267469 0.769724 0.380 Uiso 1 1 calc R U . . .
H5C H 0.644408 0.288286 0.842565 0.380 Uiso 1 1 calc R U . . .
C6 C 0.5383(4) 0.2700(2) 0.7887(3) 0.1356(19) Uani 1 1 d . . . . .
C7 C 0.4334(5) 0.2608(4) 0.8418(4) 0.194(3) Uani 1 1 d . . . . .
H7A H 0.398443 0.286710 0.810709 0.233 Uiso 1 1 calc R U . . .
H7B H 0.425977 0.219576 0.825092 0.233 Uiso 1 1 calc R U . . .
C8 C 0.4141(5) 0.2634(4) 0.9020(4) 0.206(4) Uani 1 1 d . . . . .
H8A H 0.361848 0.249580 0.897407 0.309 Uiso 1 1 calc R U . . .
H8B H 0.418386 0.304523 0.917820 0.309 Uiso 1 1 calc R U . . .
H8C H 0.448579 0.238068 0.933253 0.309 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 C3 1.290(9) . ?
O2 C2 1.389(7) . ?
O2 C3 1.322(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.442(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.409(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O3 C39 1.379(3) . ?
O3 C71 1.406(4) . ?
O4 C42 1.383(3) . ?
O4 C72 1.413(4) . ?
O5 C49 1.382(3) . ?
O5 C70 1.399(4) . ?
O6 C46 1.373(3) . ?
O6 C69 1.402(4) . ?
O7 C53 1.381(3) . ?
O7 C68 1.394(5) . ?
O8 C56 1.382(3) . ?
O8 C67 1.382(4) . ?
O9 C63 1.375(3) . ?
O9 C66 1.390(4) . ?
O10 C60 1.380(3) . ?
O10 C65 1.394(4) . ?
N1 C80 1.143(3) . ?
N2 C23 1.144(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(4) . ?
C9 C14 1.395(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 C15 1.486(3) . ?
C15 C16 1.490(4) . ?
C15 C22 1.361(3) . ?
C16 C17 1.384(4) . ?
C16 C21 1.375(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.445(4) . ?
C22 C24 1.488(3) . ?
C24 C25 1.387(4) . ?
C24 C29 1.390(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(3) . ?
C27 C28 1.382(3) . ?
C27 C30 1.494(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(3) . ?
C30 C35 1.395(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(3) . ?
C32 C33 1.399(3) . ?
C32 C64 1.518(3) . ?
C33 C34 1.390(3) . ?
C33 C73 1.490(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.395(3) . ?
C35 C36 1.522(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.516(3) . ?
C37 C38 1.387(3) . ?
C37 C42 1.396(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(4) . ?
C39 C40 1.395(4) . ?
C40 C41 1.385(4) . ?
C40 C43 1.517(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.525(4) . ?
C44 C45 1.380(4) . ?
C44 C49 1.389(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(4) . ?
C46 C47 1.383(4) . ?
C47 C48 1.384(4) . ?
C47 C50 1.521(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.392(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.524(3) . ?
C51 C52 1.386(4) . ?
C51 C56 1.381(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.390(4) . ?
C53 C54 1.381(4) . ?
C54 C55 1.381(4) . ?
C54 C57 1.521(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.387(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.521(3) . ?
C58 C59 1.379(4) . ?
C58 C63 1.392(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.395(3) . ?
C60 C61 1.390(3) . ?
C61 C62 1.381(3) . ?
C61 C64 1.519(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(3) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.393(3) . ?
C73 C78 1.391(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.385(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.392(3) . ?
C76 C77 1.391(3) . ?
C76 C79 1.489(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.383(3) . ?
C78 H78 0.9300 . ?
C79 C80 1.442(4) . ?
C79 C81 1.354(3) . ?
C81 C82 1.488(3) . ?
C81 C88 1.494(3) . ?
C82 C83 1.387(4) . ?
C82 C87 1.389(4) . ?
C83 H83 0.9300 . ?
C83 C84 1.381(4) . ?
C84 H84 0.9300 . ?
C84 C85 1.371(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.372(5) . ?
C86 H86 0.9300 . ?
C86 C87 1.381(4) . ?
C87 H87 0.9300 . ?
C88 C89 1.385(4) . ?
C88 C93 1.392(4) . ?
C89 H89 0.9300 . ?
C89 C90 1.392(4) . ?
C90 H90 0.9300 . ?
C90 C91 1.370(6) . ?
C91 H91 0.9300 . ?
C91 C92 1.372(5) . ?
C92 H92 0.9300 . ?
C92 C93 1.380(4) . ?
C93 H93 0.9300 . ?
O11 C6 1.146(6) . ?
O12 C6 1.334(8) . ?
O12 C7 1.431(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.459(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.362(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O2 C2 118.4(6) . . ?
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 . . ?
O2 C2 C1 112.1(5) . . ?
O2 C2 H2A 109.2 . . ?
O2 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O1 C3 O2 107.4(9) . . ?
O1 C3 C4 128.4(8) . . ?
O2 C3 C4 118.7(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C39 O3 C71 117.9(2) . . ?
C42 O4 C72 117.8(2) . . ?
C49 O5 C70 118.0(2) . . ?
C46 O6 C69 118.4(3) . . ?
C53 O7 C68 118.8(3) . . ?
C67 O8 C56 117.7(3) . . ?
C63 O9 C66 117.8(2) . . ?
C60 O10 C65 119.2(3) . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C14 120.9(3) . . ?
C14 C9 H9 119.5 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C15 119.6(2) . . ?
C13 C14 C9 118.1(2) . . ?
C13 C14 C15 122.3(2) . . ?
C14 C15 C16 115.0(2) . . ?
C22 C15 C14 122.2(2) . . ?
C22 C15 C16 122.7(2) . . ?
C17 C16 C15 120.2(3) . . ?
C21 C16 C15 121.3(3) . . ?
C21 C16 C17 118.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 120.5(4) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C15 C22 C23 118.3(2) . . ?
C15 C22 C24 128.0(2) . . ?
C23 C22 C24 113.6(2) . . ?
N2 C23 C22 175.8(3) . . ?
C25 C24 C22 123.1(2) . . ?
C25 C24 C29 117.2(2) . . ?
C29 C24 C22 119.7(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(2) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 117.3(2) . . ?
C26 C27 C30 122.0(2) . . ?
C28 C27 C30 120.1(2) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.1(2) . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C27 115.68(19) . . ?
C31 C30 C35 118.87(19) . . ?
C35 C30 C27 125.32(19) . . ?
C30 C31 H31 118.4 . . ?
C32 C31 C30 123.1(2) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 C33 117.91(19) . . ?
C31 C32 C64 118.57(19) . . ?
C33 C32 C64 123.41(18) . . ?
C32 C33 C73 122.83(19) . . ?
C34 C33 C32 118.93(18) . . ?
C34 C33 C73 118.23(19) . . ?
C33 C34 H34 118.5 . . ?
C33 C34 C35 123.03(19) . . ?
C35 C34 H34 118.5 . . ?
C30 C35 C36 122.67(19) . . ?
C34 C35 C30 117.93(19) . . ?
C34 C35 C36 119.38(19) . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C35 113.14(18) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 C42 117.1(2) . . ?
C42 C37 C36 122.5(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.1(2) . . ?
C39 C38 H38 118.9 . . ?
O3 C39 C38 123.3(2) . . ?
O3 C39 C40 116.0(2) . . ?
C38 C39 C40 120.6(2) . . ?
C39 C40 C43 122.1(2) . . ?
C41 C40 C39 117.3(2) . . ?
C41 C40 C43 120.6(2) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.1(2) . . ?
C42 C41 H41 119.0 . . ?
O4 C42 C37 116.1(2) . . ?
O4 C42 C41 123.2(2) . . ?
C41 C42 C37 120.7(2) . . ?
C40 C43 H43A 109.1 . . ?
C40 C43 H43B 109.1 . . ?
C40 C43 C44 112.6(2) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 C49 117.9(2) . . ?
C49 C44 C43 121.9(2) . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.7(3) . . ?
C46 C45 H45 119.1 . . ?
O6 C46 C45 123.7(3) . . ?
O6 C46 C47 115.8(2) . . ?
C47 C46 C45 120.5(3) . . ?
C46 C47 C48 118.0(2) . . ?
C46 C47 C50 120.9(2) . . ?
C48 C47 C50 121.0(2) . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
O5 C49 C44 116.7(2) . . ?
O5 C49 C48 122.8(3) . . ?
C44 C49 C48 120.4(2) . . ?
C47 C50 H50A 109.6 . . ?
C47 C50 H50B 109.6 . . ?
C47 C50 C51 110.2(2) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C52 C51 C50 121.6(2) . . ?
C56 C51 C50 120.9(3) . . ?
C56 C51 C52 117.5(2) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.8(3) . . ?
C53 C52 H52 119.1 . . ?
O7 C53 C52 123.7(3) . . ?
O7 C53 C54 116.1(2) . . ?
C54 C53 C52 120.2(3) . . ?
C53 C54 C57 121.8(3) . . ?
C55 C54 C53 118.1(2) . . ?
C55 C54 C57 120.1(3) . . ?
C54 C55 H55 119.2 . . ?
C54 C55 C56 121.6(3) . . ?
C56 C55 H55 119.2 . . ?
O8 C56 C55 122.9(3) . . ?
C51 C56 O8 116.3(2) . . ?
C51 C56 C55 120.8(3) . . ?
C54 C57 H57A 109.0 . . ?
C54 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 C54 112.9(2) . . ?
C58 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C59 C58 C57 121.2(2) . . ?
C59 C58 C63 118.1(2) . . ?
C63 C58 C57 120.7(2) . . ?
C58 C59 H59 119.1 . . ?
C58 C59 C60 121.7(2) . . ?
C60 C59 H59 119.1 . . ?
O10 C60 C59 123.9(2) . . ?
O10 C60 C61 116.2(2) . . ?
C61 C60 C59 119.9(2) . . ?
C60 C61 C64 121.9(2) . . ?
C62 C61 C60 118.5(2) . . ?
C62 C61 C64 119.7(2) . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.4(2) . . ?
C63 C62 H62 119.3 . . ?
O9 C63 C58 116.6(2) . . ?
O9 C63 C62 123.0(2) . . ?
C62 C63 C58 120.4(2) . . ?
C32 C64 C61 110.84(17) . . ?
C32 C64 H64A 109.5 . . ?
C32 C64 H64B 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
O10 C65 H65A 109.5 . . ?
O10 C65 H65B 109.5 . . ?
O10 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O9 C66 H66A 109.5 . . ?
O9 C66 H66B 109.5 . . ?
O9 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O8 C67 H67A 109.5 . . ?
O8 C67 H67B 109.5 . . ?
O8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O7 C68 H68A 109.5 . . ?
O7 C68 H68B 109.5 . . ?
O7 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O6 C69 H69A 109.5 . . ?
O6 C69 H69B 109.5 . . ?
O6 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O5 C70 H70A 109.5 . . ?
O5 C70 H70B 109.5 . . ?
O5 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O3 C71 H71A 109.5 . . ?
O3 C71 H71B 109.5 . . ?
O3 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O4 C72 H72A 109.5 . . ?
O4 C72 H72B 109.5 . . ?
O4 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C33 121.20(19) . . ?
C78 C73 C33 121.05(19) . . ?
C78 C73 C74 117.70(19) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 120.9(2) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 H75 119.4 . . ?
C74 C75 C76 121.2(2) . . ?
C76 C75 H75 119.4 . . ?
C75 C76 C79 119.3(2) . . ?
C77 C76 C75 118.0(2) . . ?
C77 C76 C79 122.7(2) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 C76 120.7(2) . . ?
C78 C77 H77 119.7 . . ?
C73 C78 H78 119.2 . . ?
C77 C78 C73 121.5(2) . . ?
C77 C78 H78 119.2 . . ?
C80 C79 C76 113.7(2) . . ?
C81 C79 C76 126.7(2) . . ?
C81 C79 C80 119.5(2) . . ?
N1 C80 C79 176.6(3) . . ?
C79 C81 C82 121.9(2) . . ?
C79 C81 C88 121.5(2) . . ?
C82 C81 C88 116.5(2) . . ?
C83 C82 C81 121.3(2) . . ?
C83 C82 C87 118.5(2) . . ?
C87 C82 C81 120.2(2) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.3(3) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.5(3) . . ?
C85 C84 H84 119.7 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.9(3) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0(3) . . ?
C87 C86 H86 120.0 . . ?
C82 C87 H87 119.6 . . ?
C86 C87 C82 120.7(3) . . ?
C86 C87 H87 119.6 . . ?
C89 C88 C81 122.3(2) . . ?
C89 C88 C93 118.3(2) . . ?
C93 C88 C81 119.4(2) . . ?
C88 C89 H89 119.9 . . ?
C88 C89 C90 120.3(3) . . ?
C90 C89 H89 119.8 . . ?
C89 C90 H90 119.8 . . ?
C91 C90 C89 120.4(3) . . ?
C91 C90 H90 119.8 . . ?
C90 C91 H91 120.1 . . ?
C90 C91 C92 119.9(3) . . ?
C92 C91 H91 120.1 . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.2(3) . . ?
C93 C92 H92 119.9 . . ?
C88 C93 H93 119.6 . . ?
C92 C93 C88 120.8(3) . . ?
C92 C93 H93 119.6 . . ?
C6 O12 C7 118.0(5) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
O11 C6 O12 121.7(7) . . ?
O11 C6 C5 125.9(9) . . ?
O12 C6 C5 112.2(6) . . ?
O12 C7 H7A 108.7 . . ?
O12 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 O12 114.1(6) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 O2 C3 O1 -12.0(10) . . . . ?
C2 O2 C3 C4 -168.1(7) . . . . ?
C3 O2 C2 C1 142.3(7) . . . . ?
O3 C39 C40 C41 -178.7(2) . . . . ?
O3 C39 C40 C43 2.0(3) . . . . ?
O6 C46 C47 C48 -177.7(2) . . . . ?
O6 C46 C47 C50 5.5(4) . . . . ?
O7 C53 C54 C55 179.6(2) . . . . ?
O7 C53 C54 C57 0.5(4) . . . . ?
O10 C60 C61 C62 -178.9(2) . . . . ?
O10 C60 C61 C64 0.5(3) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C9 C14 C15 C16 -44.5(3) . . . . ?
C9 C14 C15 C22 131.9(3) . . . . ?
C10 C9 C14 C13 3.0(4) . . . . ?
C10 C9 C14 C15 -177.5(3) . . . . ?
C10 C11 C12 C13 1.3(6) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C12 C13 C14 C9 -1.7(5) . . . . ?
C12 C13 C14 C15 178.9(3) . . . . ?
C13 C14 C15 C16 135.0(3) . . . . ?
C13 C14 C15 C22 -48.6(4) . . . . ?
C14 C9 C10 C11 -2.2(5) . . . . ?
C14 C15 C16 C17 -62.2(3) . . . . ?
C14 C15 C16 C21 114.7(3) . . . . ?
C14 C15 C22 C23 -5.8(4) . . . . ?
C14 C15 C22 C24 178.3(2) . . . . ?
C15 C16 C17 C18 179.2(3) . . . . ?
C15 C16 C21 C20 -177.7(3) . . . . ?
C15 C22 C24 C25 -32.7(4) . . . . ?
C15 C22 C24 C29 147.9(3) . . . . ?
C16 C15 C22 C23 170.3(2) . . . . ?
C16 C15 C22 C24 -5.5(4) . . . . ?
C16 C17 C18 C19 -1.9(6) . . . . ?
C17 C16 C21 C20 -0.8(5) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C18 C19 C20 C21 1.5(7) . . . . ?
C19 C20 C21 C16 -1.1(6) . . . . ?
C21 C16 C17 C18 2.3(5) . . . . ?
C22 C15 C16 C17 121.4(3) . . . . ?
C22 C15 C16 C21 -61.7(4) . . . . ?
C22 C24 C25 C26 175.7(3) . . . . ?
C22 C24 C29 C28 -176.1(2) . . . . ?
C23 C22 C24 C25 151.3(3) . . . . ?
C23 C22 C24 C29 -28.2(3) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C25 C24 C29 C28 4.4(4) . . . . ?
C25 C26 C27 C28 3.3(4) . . . . ?
C25 C26 C27 C30 -168.0(3) . . . . ?
C26 C27 C28 C29 -3.6(4) . . . . ?
C26 C27 C30 C31 76.6(3) . . . . ?
C26 C27 C30 C35 -107.7(3) . . . . ?
C27 C28 C29 C24 -0.2(4) . . . . ?
C27 C30 C31 C32 173.1(2) . . . . ?
C27 C30 C35 C34 -171.5(2) . . . . ?
C27 C30 C35 C36 10.3(3) . . . . ?
C28 C27 C30 C31 -94.5(3) . . . . ?
C28 C27 C30 C35 81.3(3) . . . . ?
C29 C24 C25 C26 -4.8(4) . . . . ?
C30 C27 C28 C29 167.8(2) . . . . ?
C30 C31 C32 C33 -1.2(3) . . . . ?
C30 C31 C32 C64 175.13(19) . . . . ?
C30 C35 C36 C37 95.3(3) . . . . ?
C31 C30 C35 C34 4.1(3) . . . . ?
C31 C30 C35 C36 -174.1(2) . . . . ?
C31 C32 C33 C34 3.9(3) . . . . ?
C31 C32 C33 C73 -175.14(19) . . . . ?
C31 C32 C64 C61 -86.5(2) . . . . ?
C32 C33 C34 C35 -2.7(3) . . . . ?
C32 C33 C73 C74 60.3(3) . . . . ?
C32 C33 C73 C78 -122.4(2) . . . . ?
C33 C32 C64 C61 89.6(2) . . . . ?
C33 C34 C35 C30 -1.4(3) . . . . ?
C33 C34 C35 C36 176.8(2) . . . . ?
C33 C73 C74 C75 178.0(2) . . . . ?
C33 C73 C78 C77 -177.8(2) . . . . ?
C34 C33 C73 C74 -118.8(2) . . . . ?
C34 C33 C73 C78 58.6(3) . . . . ?
C34 C35 C36 C37 -82.8(3) . . . . ?
C35 C30 C31 C32 -2.9(3) . . . . ?
C35 C36 C37 C38 -99.0(2) . . . . ?
C35 C36 C37 C42 80.8(3) . . . . ?
C36 C37 C38 C39 179.0(2) . . . . ?
C36 C37 C42 O4 2.6(3) . . . . ?
C36 C37 C42 C41 -179.0(2) . . . . ?
C37 C38 C39 O3 178.9(2) . . . . ?
C37 C38 C39 C40 0.5(3) . . . . ?
C38 C37 C42 O4 -177.6(2) . . . . ?
C38 C37 C42 C41 0.8(3) . . . . ?
C38 C39 C40 C41 -0.2(3) . . . . ?
C38 C39 C40 C43 -179.5(2) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
C39 C40 C43 C44 94.9(3) . . . . ?
C40 C41 C42 O4 177.7(2) . . . . ?
C40 C41 C42 C37 -0.6(4) . . . . ?
C40 C43 C44 C45 -82.9(3) . . . . ?
C40 C43 C44 C49 96.0(3) . . . . ?
C41 C40 C43 C44 -84.3(3) . . . . ?
C42 C37 C38 C39 -0.8(3) . . . . ?
C43 C40 C41 C42 179.5(2) . . . . ?
C43 C44 C45 C46 177.7(2) . . . . ?
C43 C44 C49 O5 1.6(4) . . . . ?
C43 C44 C49 C48 -178.5(2) . . . . ?
C44 C45 C46 O6 179.2(3) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C45 C44 C49 O5 -179.4(2) . . . . ?
C45 C44 C49 C48 0.4(4) . . . . ?
C45 C46 C47 C48 1.1(4) . . . . ?
C45 C46 C47 C50 -175.7(2) . . . . ?
C46 C47 C48 C49 -1.9(4) . . . . ?
C46 C47 C50 C51 82.9(3) . . . . ?
C47 C48 C49 O5 -179.0(2) . . . . ?
C47 C48 C49 C44 1.2(4) . . . . ?
C47 C50 C51 C52 -97.6(3) . . . . ?
C47 C50 C51 C56 81.0(3) . . . . ?
C48 C47 C50 C51 -93.8(3) . . . . ?
C49 C44 C45 C46 -1.3(4) . . . . ?
C50 C47 C48 C49 174.9(2) . . . . ?
C50 C51 C52 C53 177.2(2) . . . . ?
C50 C51 C56 O8 4.0(3) . . . . ?
C50 C51 C56 C55 -178.0(2) . . . . ?
C51 C52 C53 O7 -178.3(2) . . . . ?
C51 C52 C53 C54 1.0(4) . . . . ?
C52 C51 C56 O8 -177.4(2) . . . . ?
C52 C51 C56 C55 0.6(4) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C52 C53 C54 C57 -178.8(2) . . . . ?
C53 C54 C55 C56 -1.2(4) . . . . ?
C53 C54 C57 C58 98.9(3) . . . . ?
C54 C55 C56 O8 178.6(2) . . . . ?
C54 C55 C56 C51 0.7(4) . . . . ?
C54 C57 C58 C59 -96.5(3) . . . . ?
C54 C57 C58 C63 83.2(3) . . . . ?
C55 C54 C57 C58 -80.2(3) . . . . ?
C56 C51 C52 C53 -1.4(4) . . . . ?
C57 C54 C55 C56 178.0(2) . . . . ?
C57 C58 C59 C60 179.9(2) . . . . ?
C57 C58 C63 O9 2.7(3) . . . . ?
C57 C58 C63 C62 179.7(2) . . . . ?
C58 C59 C60 O10 179.0(2) . . . . ?
C58 C59 C60 C61 -0.1(4) . . . . ?
C59 C58 C63 O9 -177.6(2) . . . . ?
C59 C58 C63 C62 -0.6(3) . . . . ?
C59 C60 C61 C62 0.3(3) . . . . ?
C59 C60 C61 C64 179.7(2) . . . . ?
C60 C61 C62 C63 -0.7(3) . . . . ?
C60 C61 C64 C32 94.3(2) . . . . ?
C61 C62 C63 O9 177.6(2) . . . . ?
C61 C62 C63 C58 0.8(3) . . . . ?
C62 C61 C64 C32 -86.3(2) . . . . ?
C63 C58 C59 C60 0.2(3) . . . . ?
C64 C32 C33 C34 -172.22(19) . . . . ?
C64 C32 C33 C73 8.7(3) . . . . ?
C64 C61 C62 C63 179.91(19) . . . . ?
C65 O10 C60 C59 -8.1(5) . . . . ?
C65 O10 C60 C61 171.1(3) . . . . ?
C66 O9 C63 C58 -165.1(3) . . . . ?
C66 O9 C63 C62 18.0(4) . . . . ?
C67 O8 C56 C51 -166.0(3) . . . . ?
C67 O8 C56 C55 16.0(4) . . . . ?
C68 O7 C53 C52 -16.8(5) . . . . ?
C68 O7 C53 C54 164.0(4) . . . . ?
C69 O6 C46 C45 24.1(5) . . . . ?
C69 O6 C46 C47 -157.2(3) . . . . ?
C70 O5 C49 C44 -167.4(3) . . . . ?
C70 O5 C49 C48 12.7(5) . . . . ?
C71 O3 C39 C38 13.5(4) . . . . ?
C71 O3 C39 C40 -168.1(2) . . . . ?
C72 O4 C42 C37 -163.8(3) . . . . ?
C72 O4 C42 C41 17.9(4) . . . . ?
C73 C33 C34 C35 176.4(2) . . . . ?
C73 C74 C75 C76 -1.7(4) . . . . ?
C74 C73 C78 C77 -0.3(3) . . . . ?
C74 C75 C76 C77 2.6(4) . . . . ?
C74 C75 C76 C79 -177.8(2) . . . . ?
C75 C76 C77 C78 -2.3(4) . . . . ?
C75 C76 C79 C80 -39.2(3) . . . . ?
C75 C76 C79 C81 137.5(3) . . . . ?
C76 C77 C78 C73 1.3(4) . . . . ?
C76 C79 C81 C82 -4.1(4) . . . . ?
C76 C79 C81 C88 178.4(2) . . . . ?
C77 C76 C79 C80 140.5(2) . . . . ?
C77 C76 C79 C81 -42.8(4) . . . . ?
C78 C73 C74 C75 0.5(3) . . . . ?
C79 C76 C77 C78 178.0(2) . . . . ?
C79 C81 C82 C83 -50.9(3) . . . . ?
C79 C81 C82 C87 128.7(3) . . . . ?
C79 C81 C88 C89 -49.7(4) . . . . ?
C79 C81 C88 C93 130.2(3) . . . . ?
C80 C79 C81 C82 172.4(2) . . . . ?
C80 C79 C81 C88 -5.1(4) . . . . ?
C81 C82 C83 C84 179.2(3) . . . . ?
C81 C82 C87 C86 -177.2(3) . . . . ?
C81 C88 C89 C90 179.1(3) . . . . ?
C81 C88 C93 C92 -177.8(3) . . . . ?
C82 C81 C88 C89 132.7(3) . . . . ?
C82 C81 C88 C93 -47.4(3) . . . . ?
C82 C83 C84 C85 -1.7(5) . . . . ?
C83 C82 C87 C86 2.3(4) . . . . ?
C83 C84 C85 C86 1.9(5) . . . . ?
C84 C85 C86 C87 0.0(5) . . . . ?
C85 C86 C87 C82 -2.2(5) . . . . ?
C87 C82 C83 C84 -0.4(4) . . . . ?
C88 C81 C82 C83 126.7(2) . . . . ?
C88 C81 C82 C87 -53.7(3) . . . . ?
C88 C89 C90 C91 -0.9(5) . . . . ?
C89 C88 C93 C92 2.1(4) . . . . ?
C89 C90 C91 C92 1.2(6) . . . . ?
C90 C91 C92 C93 0.1(5) . . . . ?
C91 C92 C93 C88 -1.7(5) . . . . ?
C93 C88 C89 C90 -0.8(4) . . . . ?
C6 O12 C7 C8 171.3(7) . . . . ?
C7 O12 C6 O11 -4.7(9) . . . . ?
C7 O12 C6 C5 178.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
