# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2025

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2370986'
loop_
_audit_author_name
_audit_author_address
'Jianzhang Zhao '
;State Key Laboratory of Fine Chemicals, Frontiers Science Center for Smart Materials, School of Chem
China
;
_audit_update_record             
;
2024-07-15 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H64 N8 O8'
_chemical_formula_sum            'C70 H64 N8 O8'
_chemical_formula_weight         1145.29
_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                   15.695(2)
_cell_length_b                   11.5619(18)
_cell_length_c                   18.283(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.336(4)
_cell_angle_gamma                90
_cell_volume                     3183.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2879
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      20.28
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1820 before and 0.0908 after correction. The Ratio of minimum to maximum transmission is 0.6999. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22899
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.095
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      126.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2756
_reflns_number_total             5621
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.065
_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)+(0.1373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F), C015(H01M,H01N)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00I(H00I), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00Y(H00Y), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C013(H01G,H01H,H01I), C014(H01J,H01K,H01L), C016(H01O,H01P,H01Q), C017(H01R,
 H01S,H01T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.79104(18) 0.4576(2) 0.56522(14) 0.0400(8) Uani 1 1 d . . . . .
O002 O 0.64061(17) 0.4470(2) 0.34001(15) 0.0423(8) Uani 1 1 d . . . . .
O003 O 0.67065(19) 0.7716(2) 0.48364(16) 0.0457(8) Uani 1 1 d . . . . .
N004 N 0.6676(2) 0.5976(3) 0.42417(16) 0.0293(8) Uani 1 1 d . . . . .
O005 O 0.6667(2) 0.7275(3) 0.29259(16) 0.0560(9) Uani 1 1 d . . . . .
N006 N 0.7406(2) 0.6284(3) 0.40137(17) 0.0324(8) Uani 1 1 d . . . . .
C007 C 0.5322(2) 0.5208(3) 0.48316(19) 0.0254(9) Uani 1 1 d . . . . .
C008 C 0.4332(2) 0.3662(3) 0.4987(2) 0.0271(9) Uani 1 1 d . . . . .
C009 C 0.5608(3) 0.4492(3) 0.4324(2) 0.0282(9) Uani 1 1 d . . . . .
C00A C 0.8295(3) 0.5659(3) 0.5799(2) 0.0356(10) Uani 1 1 d . . . . .
C00B C 0.4634(3) 0.2980(3) 0.4501(2) 0.0374(11) Uani 1 1 d . . . . .
H00B H 0.440497 0.222026 0.438749 0.045 Uiso 1 1 calc R . . . .
C00C C 0.6380(3) 0.6761(3) 0.4704(2) 0.0325(10) Uani 1 1 d . . . . .
C00D C 0.8541(3) 0.6286(3) 0.5252(2) 0.0333(10) Uani 1 1 d . . . . .
C00E C 0.8043(3) 0.3983(3) 0.5030(2) 0.0358(10) Uani 1 1 d . . . . .
C00F C 0.6246(3) 0.4938(3) 0.3942(2) 0.0327(10) Uani 1 1 d . . . . .
C00G C 0.8298(3) 0.4546(3) 0.4463(2) 0.0327(10) Uani 1 1 d . . . . .
N00H N 0.7906(3) 0.0941(3) 0.4432(2) 0.0643(12) Uani 1 1 d . . . . .
C00I C 0.5276(3) 0.3389(3) 0.4172(2) 0.0369(11) Uani 1 1 d . . . . .
H00I H 0.548616 0.290368 0.384136 0.044 Uiso 1 1 calc R . . . .
C00J C 0.8315(3) 0.5853(3) 0.4447(2) 0.0317(10) Uani 1 1 d . . . . .
N00K N 0.8924(3) 0.7540(4) 0.7494(2) 0.0676(13) Uani 1 1 d . . . . .
C00L C 0.8832(3) 0.6372(3) 0.3949(2) 0.0370(10) Uani 1 1 d . . . . .
C00M C 0.7898(3) 0.2813(4) 0.5027(2) 0.0423(11) Uani 1 1 d . . . . .
H00M H 0.770249 0.247203 0.542425 0.051 Uiso 1 1 calc R . . . .
C00N C 0.8279(3) 0.6959(4) 0.3326(2) 0.0395(11) Uani 1 1 d . . . . .
C00O C 0.7352(3) 0.6896(4) 0.3360(2) 0.0389(11) Uani 1 1 d . . . . .
C00P C 0.8449(3) 0.3857(4) 0.3892(2) 0.0398(11) Uani 1 1 d . . . . .
H00P H 0.863847 0.420668 0.349490 0.048 Uiso 1 1 calc R . . . .
C00Q C 0.8932(3) 0.7354(4) 0.5487(2) 0.0430(11) Uani 1 1 d . . . . .
H00Q H 0.911805 0.781584 0.513063 0.052 Uiso 1 1 calc R . . . .
C00R C 0.8419(3) 0.6047(4) 0.6538(2) 0.0484(12) Uani 1 1 d . . . . .
H00R H 0.823759 0.557781 0.689441 0.058 Uiso 1 1 calc R . . . .
C00S C 0.9734(3) 0.6318(4) 0.4046(2) 0.0466(12) Uani 1 1 d . . . . .
H00S H 1.011485 0.593029 0.447206 0.056 Uiso 1 1 calc R . . . .
C00T C 0.9060(3) 0.7769(4) 0.6217(3) 0.0530(13) Uani 1 1 d . . . . .
H00T H 0.932534 0.850759 0.634756 0.064 Uiso 1 1 calc R . . . .
C00U C 0.8330(3) 0.2680(4) 0.3887(3) 0.0495(12) Uani 1 1 d . . . . .
H00U H 0.845063 0.223314 0.349178 0.059 Uiso 1 1 calc R . . . .
C00V C 0.8618(3) 0.7499(4) 0.2794(2) 0.0526(13) Uani 1 1 d . . . . .
H00V H 0.824140 0.790336 0.237405 0.063 Uiso 1 1 calc R . . . .
C00W C 0.8035(3) 0.2124(4) 0.4451(3) 0.0462(12) Uani 1 1 d . . . . .
C00X C 0.8810(3) 0.7128(4) 0.6765(2) 0.0497(12) Uani 1 1 d . . . . .
C00Y C 0.9511(3) 0.7431(4) 0.2892(3) 0.0583(14) Uani 1 1 d . . . . .
H00Y H 0.975601 0.779484 0.253086 0.070 Uiso 1 1 calc R . . . .
C00Z C 1.0073(3) 0.6846(4) 0.3503(3) 0.0543(13) Uani 1 1 d . . . . .
H00Z H 1.069066 0.680639 0.355057 0.065 Uiso 1 1 calc R . . . .
C010 C 0.7627(4) 0.0369(4) 0.5028(4) 0.0790(18) Uani 1 1 d . . . . .
H01A H 0.795496 0.070400 0.552637 0.095 Uiso 1 1 calc R . . . .
H01B H 0.778466 -0.046097 0.503465 0.095 Uiso 1 1 calc R . . . .
C011 C 0.9398(4) 0.8625(5) 0.7739(3) 0.0769(17) Uani 1 1 d . . . . .
H01C H 0.987957 0.870114 0.748957 0.092 Uiso 1 1 calc R . . . .
H01D H 0.967608 0.859415 0.829619 0.092 Uiso 1 1 calc R . . . .
C012 C 0.8112(4) 0.0218(5) 0.3862(4) 0.0886(19) Uani 1 1 d . . . . .
H01E H 0.787330 0.058316 0.335578 0.106 Uiso 1 1 calc R . . . .
H01F H 0.781261 -0.053828 0.385086 0.106 Uiso 1 1 calc R . . . .
C013 C 0.8811(4) 0.9675(5) 0.7555(4) 0.104(2) Uani 1 1 d . . . . .
H01G H 0.852730 0.970712 0.700417 0.155 Uiso 1 1 calc GR . . . .
H01H H 0.916903 1.037231 0.771566 0.155 Uiso 1 1 calc GR . . . .
H01I H 0.835322 0.962867 0.782419 0.155 Uiso 1 1 calc GR . . . .
C014 C 0.6644(5) 0.0477(5) 0.4931(5) 0.120(3) Uani 1 1 d . . . . .
H01J H 0.631484 0.014491 0.443987 0.180 Uiso 1 1 calc GR . . . .
H01K H 0.648732 0.129549 0.494688 0.180 Uiso 1 1 calc GR . . . .
H01L H 0.649060 0.006132 0.534393 0.180 Uiso 1 1 calc GR . . . .
C015 C 0.8775(7) 0.6798(7) 0.8090(4) 0.139(4) Uani 1 1 d . . . . .
H01M H 0.822644 0.634077 0.788367 0.167 Uiso 1 1 calc R . . . .
H01N H 0.869513 0.728089 0.851280 0.167 Uiso 1 1 calc R . . . .
C016 C 0.9616(8) 0.5926(8) 0.8410(5) 0.189(5) Uani 1 1 d . . . . .
H01O H 0.966085 0.540111 0.800168 0.283 Uiso 1 1 calc GR . . . .
H01P H 0.952709 0.547417 0.883650 0.283 Uiso 1 1 calc GR . . . .
H01Q H 1.016338 0.637824 0.858450 0.283 Uiso 1 1 calc GR . . . .
C017 C 0.9073(6) 0.0021(6) 0.3998(6) 0.166(4) Uani 1 1 d . . . . .
H01R H 0.918220 -0.032617 0.354406 0.248 Uiso 1 1 calc GR . . . .
H01S H 0.928731 -0.050209 0.443332 0.248 Uiso 1 1 calc GR . . . .
H01T H 0.938852 0.076042 0.410877 0.248 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00A 1.383(4) . ?
O001 C00E 1.392(4) . ?
O002 C00F 1.216(4) . ?
O003 C00C 1.213(4) . ?
N004 N006 1.373(4) . ?
N004 C00C 1.405(5) . ?
N004 C00F 1.409(5) . ?
O005 C00O 1.223(5) . ?
N006 C00J 1.508(5) . ?
N006 C00O 1.371(5) . ?
C007 C007 1.408(7) 3_666 ?
C007 C008 1.419(5) 3_666 ?
C007 C009 1.408(5) . ?
C008 C00B 1.368(5) . ?
C008 C00C 1.471(5) 3_666 ?
C009 C00F 1.466(5) . ?
C009 C00I 1.375(5) . ?
C00A C00D 1.376(5) . ?
C00A C00R 1.385(5) . ?
C00B H00B 0.9500 . ?
C00B C00I 1.393(5) . ?
C00D C00J 1.499(5) . ?
C00D C00Q 1.392(5) . ?
C00E C00G 1.377(5) . ?
C00E C00M 1.371(5) . ?
C00G C00J 1.512(5) . ?
C00G C00P 1.384(5) . ?
N00H C00W 1.381(6) . ?
N00H C010 1.444(6) . ?
N00H C012 1.443(6) . ?
C00I H00I 0.9500 . ?
C00J C00L 1.506(5) . ?
N00K C00X 1.378(5) . ?
N00K C011 1.463(6) . ?
N00K C015 1.457(7) . ?
C00L C00N 1.398(5) . ?
C00L C00S 1.379(5) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.385(6) . ?
C00N C00O 1.475(6) . ?
C00N C00V 1.382(5) . ?
C00P H00P 0.9500 . ?
C00P C00U 1.373(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.378(6) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.403(6) . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.392(6) . ?
C00T H00T 0.9500 . ?
C00T C00X 1.389(6) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.399(6) . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.365(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.389(6) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C014 1.509(8) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C013 1.504(8) . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C012 C017 1.475(9) . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C015 H01M 0.9900 . ?
C015 H01N 0.9900 . ?
C015 C016 1.633(12) . ?
C016 H01O 0.9800 . ?
C016 H01P 0.9800 . ?
C016 H01Q 0.9800 . ?
C017 H01R 0.9800 . ?
C017 H01S 0.9800 . ?
C017 H01T 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
C00A O001 C00E 116.6(3) . . ?
N006 N004 C00C 117.4(3) . . ?
N006 N004 C00F 116.9(3) . . ?
C00C N004 C00F 125.5(3) . . ?
N004 N006 C00J 120.1(3) . . ?
C00O N006 N004 123.1(3) . . ?
C00O N006 C00J 116.6(3) . . ?
C007 C007 C008 119.1(4) 3_666 3_666 ?
C007 C007 C009 119.3(4) 3_666 . ?
C009 C007 C008 121.6(3) . 3_666 ?
C007 C008 C00C 119.9(3) 3_666 3_666 ?
C00B C008 C007 120.2(3) . 3_666 ?
C00B C008 C00C 119.9(3) . 3_666 ?
C007 C009 C00F 119.6(3) . . ?
C00I C009 C007 120.3(3) . . ?
C00I C009 C00F 120.1(3) . . ?
O001 C00A C00R 114.6(3) . . ?
C00D C00A O001 122.2(3) . . ?
C00D C00A C00R 123.2(4) . . ?
C008 C00B H00B 119.7 . . ?
C008 C00B C00I 120.6(4) . . ?
C00I C00B H00B 119.7 . . ?
O003 C00C N004 121.1(4) . . ?
O003 C00C C008 123.3(4) . 3_666 ?
N004 C00C C008 115.6(3) . 3_666 ?
C00A C00D C00J 119.9(3) . . ?
C00A C00D C00Q 115.6(4) . . ?
C00Q C00D C00J 124.2(3) . . ?
C00G C00E O001 121.7(3) . . ?
C00M C00E O001 115.2(3) . . ?
C00M C00E C00G 123.1(4) . . ?
O002 C00F N004 120.7(3) . . ?
O002 C00F C009 123.8(4) . . ?
N004 C00F C009 115.5(3) . . ?
C00E C00G C00J 119.8(3) . . ?
C00E C00G C00P 116.3(4) . . ?
C00P C00G C00J 123.6(3) . . ?
C00W N00H C010 120.6(4) . . ?
C00W N00H C012 122.1(4) . . ?
C012 N00H C010 117.2(4) . . ?
C009 C00I C00B 120.5(4) . . ?
C009 C00I H00I 119.8 . . ?
C00B C00I H00I 119.8 . . ?
N006 C00J C00G 108.8(3) . . ?
C00D C00J N006 109.5(3) . . ?
C00D C00J C00G 108.4(3) . . ?
C00D C00J C00L 116.2(3) . . ?
C00L C00J N006 98.1(3) . . ?
C00L C00J C00G 115.1(3) . . ?
C00X N00K C011 120.6(4) . . ?
C00X N00K C015 121.1(4) . . ?
C015 N00K C011 116.8(4) . . ?
C00N C00L C00J 111.7(4) . . ?
C00S C00L C00J 127.8(4) . . ?
C00S C00L C00N 120.5(4) . . ?
C00E C00M H00M 119.7 . . ?
C00E C00M C00W 120.7(4) . . ?
C00W C00M H00M 119.7 . . ?
C00L C00N C00O 109.6(3) . . ?
C00V C00N C00L 121.2(4) . . ?
C00V C00N C00O 129.1(4) . . ?
O005 C00O N006 125.3(4) . . ?
O005 C00O C00N 130.7(4) . . ?
N006 C00O C00N 104.0(4) . . ?
C00G C00P H00P 119.2 . . ?
C00U C00P C00G 121.6(4) . . ?
C00U C00P H00P 119.2 . . ?
C00D C00Q H00Q 118.7 . . ?
C00T C00Q C00D 122.7(4) . . ?
C00T C00Q H00Q 118.7 . . ?
C00A C00R H00R 119.8 . . ?
C00A C00R C00X 120.4(4) . . ?
C00X C00R H00R 119.8 . . ?
C00L C00S H00S 120.9 . . ?
C00L C00S C00Z 118.2(4) . . ?
C00Z C00S H00S 120.9 . . ?
C00Q C00T H00T 119.4 . . ?
C00Q C00T C00X 121.2(4) . . ?
C00X C00T H00T 119.4 . . ?
C00P C00U H00U 119.2 . . ?
C00P C00U C00W 121.5(4) . . ?
C00W C00U H00U 119.2 . . ?
C00N C00V H00V 121.1 . . ?
C00Y C00V C00N 117.8(4) . . ?
C00Y C00V H00V 121.1 . . ?
N00H C00W C00M 122.4(4) . . ?
N00H C00W C00U 120.9(4) . . ?
C00M C00W C00U 116.7(4) . . ?
N00K C00X C00R 121.3(4) . . ?
N00K C00X C00T 121.8(4) . . ?
C00T C00X C00R 116.8(4) . . ?
C00V C00Y H00Y 119.0 . . ?
C00V C00Y C00Z 122.0(4) . . ?
C00Z C00Y H00Y 119.0 . . ?
C00S C00Z H00Z 119.9 . . ?
C00Y C00Z C00S 120.3(4) . . ?
C00Y C00Z H00Z 119.9 . . ?
N00H C010 H01A 109.0 . . ?
N00H C010 H01B 109.0 . . ?
N00H C010 C014 113.0(5) . . ?
H01A C010 H01B 107.8 . . ?
C014 C010 H01A 109.0 . . ?
C014 C010 H01B 109.0 . . ?
N00K C011 H01C 108.9 . . ?
N00K C011 H01D 108.9 . . ?
N00K C011 C013 113.4(5) . . ?
H01C C011 H01D 107.7 . . ?
C013 C011 H01C 108.9 . . ?
C013 C011 H01D 108.9 . . ?
N00H C012 H01E 108.9 . . ?
N00H C012 H01F 108.9 . . ?
N00H C012 C017 113.1(6) . . ?
H01E C012 H01F 107.8 . . ?
C017 C012 H01E 108.9 . . ?
C017 C012 H01F 108.9 . . ?
C011 C013 H01G 109.5 . . ?
C011 C013 H01H 109.5 . . ?
C011 C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C010 C014 H01J 109.5 . . ?
C010 C014 H01K 109.5 . . ?
C010 C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
N00K C015 H01M 109.6 . . ?
N00K C015 H01N 109.6 . . ?
N00K C015 C016 110.4(7) . . ?
H01M C015 H01N 108.1 . . ?
C016 C015 H01M 109.6 . . ?
C016 C015 H01N 109.6 . . ?
C015 C016 H01O 109.5 . . ?
C015 C016 H01P 109.5 . . ?
C015 C016 H01Q 109.5 . . ?
H01O C016 H01P 109.5 . . ?
H01O C016 H01Q 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
C012 C017 H01R 109.5 . . ?
C012 C017 H01S 109.5 . . ?
C012 C017 H01T 109.5 . . ?
H01R C017 H01S 109.5 . . ?
H01R C017 H01T 109.5 . . ?
H01S C017 H01T 109.5 . . ?

_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2370987'
loop_
_audit_author_name
_audit_author_address
'Jianzhang Zhao '
;State Key Laboratory of Fine Chemicals, Frontiers Science Center for Smart Materials, School of Chem
China
;
_audit_update_record             
;
2024-07-15 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H36 N4 O4, C37 H35 N4 O4, C2 H3 N'
_chemical_formula_sum            'C76 H74 N9 O8'
_chemical_formula_weight         1241.44
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.294(2)
_cell_length_b                   13.387(2)
_cell_length_c                   20.532(3)
_cell_angle_alpha                86.872(6)
_cell_angle_beta                 87.845(5)
_cell_angle_gamma                83.021(6)
_cell_volume                     3347.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4345
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1347 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.8782.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43928
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.057
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_min         2.293
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6013
_reflns_number_total             11603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.016
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         11603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1104
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3114
_refine_ls_wR_factor_ref         0.3647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00U(H00C,H00D), C01E(H01C,H01D), C01V(H01E,H01F), C01X(H01H,
 H01K), C01Y(H01N,H01O), C020(H02V,H02W), C029(H02D,H02E), C02D(H02G,H02H),
 C02G(H02I,H02J), C02J(H02N,H02O)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00Q(H00Q), C00W(H00W), C00Y(H00Y), C014(H014), C017(H017),
 C01A(H01A), C01B(H01B), C01G(H01G), C01I(H01I), C01J(H01J), C01L(H01L),
 C01M(H01M), C01P(H01P), C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W),
 C01Z(H01Z), C022(H022), C024(H024), C025(H025), C026(H026), C02A(H02Z),
 C02B(H02F)
2.c Idealised Me refined as rotating group:
 C023(H02X,H02Y,H), C028(H02A,H02B,H02C), C02C(H02,HA,HB), C02E(H0AA,HC,HD),
 C02F(H2AA,HE,HF), C02H(H1AA,HG,HH), C02I(H02K,H02L,H02M), C02K(H02P,H02Q,H02R),
  C02L(H02S,H02T,H02U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.7978(3) 0.3868(3) 0.14768(18) 0.0383(9) Uani 1 1 d . . . . .
O002 O 0.3351(3) 0.8224(3) 0.2620(2) 0.0433(10) Uani 1 1 d . . . . .
O003 O 0.8340(3) 0.7191(3) 0.11718(18) 0.0436(10) Uani 1 1 d . . . . .
O004 O 0.5537(3) 0.3272(3) 0.29822(19) 0.0438(10) Uani 1 1 d . . . . .
N005 N 0.6994(3) 0.5879(3) 0.3029(2) 0.0306(10) Uani 1 1 d . . . . .
N006 N 0.8179(3) 0.5531(3) 0.1333(2) 0.0306(10) Uani 1 1 d . . . . .
O007 O 0.1643(3) 1.1006(3) 0.0183(2) 0.0552(12) Uani 1 1 d . . . . .
O008 O -0.0624(3) 1.0668(3) 0.1124(2) 0.0566(12) Uani 1 1 d . . . . .
N009 N 0.0891(3) 0.9760(3) 0.1593(2) 0.0334(10) Uani 1 1 d . . . . .
O00A O 0.3037(4) 0.7750(3) 0.0600(2) 0.0544(11) Uani 1 1 d . . . . .
O00B O 0.7667(3) 0.7354(3) 0.3203(2) 0.0554(12) Uani 1 1 d . . . . .
N00C N 0.2338(4) 0.9372(3) 0.0379(2) 0.0349(10) Uani 1 1 d . . . . .
C00D C 0.9630(4) 0.5105(3) 0.0267(2) 0.0234(10) Uani 1 1 d . . . . .
N00E N 0.6085(4) 1.0018(3) 0.1557(3) 0.0422(12) Uani 1 1 d . . . . .
C00F C 0.9333(4) 0.6109(3) 0.0429(2) 0.0255(11) Uani 1 1 d . . . . .
C00G C 0.9217(4) 0.4302(3) 0.0626(2) 0.0261(11) Uani 1 1 d . . . . .
C00H C 0.8406(4) 0.4520(4) 0.1174(2) 0.0296(11) Uani 1 1 d . . . . .
C00I C 0.9733(4) 0.6886(3) 0.0065(2) 0.0295(11) Uani 1 1 d . . . . .
H00I H 0.951299 0.756254 0.017445 0.035 Uiso 1 1 calc R . . . .
C00J C 0.5653(4) 0.5911(4) 0.3849(3) 0.0334(12) Uani 1 1 d . . . . .
N00K N 0.0951(4) 0.6223(4) 0.3820(3) 0.0542(14) Uani 1 1 d . . . . .
N00L N 0.2912(4) 0.4713(3) 0.1454(3) 0.0507(14) Uani 1 1 d . . . . .
C00M C 0.7317(4) 0.5755(4) 0.1846(2) 0.0343(12) Uani 1 1 d . . . . .
H00A H 0.672314 0.532850 0.180012 0.041 Uiso 1 1 calc R . . . .
H00B H 0.699780 0.646910 0.179257 0.041 Uiso 1 1 calc R . . . .
C00N C 0.8589(4) 0.6341(3) 0.0997(2) 0.0290(11) Uani 1 1 d . . . . .
C00O C 0.6150(4) 0.5248(4) 0.3305(2) 0.0280(11) Uani 1 1 d . . . . .
C00P C 0.2734(4) 0.9813(3) 0.2052(2) 0.0292(11) Uani 1 1 d . . . . .
C00Q C 0.9529(4) 0.3317(3) 0.0471(3) 0.0315(12) Uani 1 1 d . . . . .
H00Q H 0.925198 0.277965 0.072090 0.038 Uiso 1 1 calc R . . . .
C00R C 0.5312(4) 0.5090(3) 0.2821(2) 0.0287(11) Uani 1 1 d . . . . .
C00S C 0.3558(4) 0.9078(3) 0.2251(3) 0.0350(12) Uani 1 1 d . . . . .
C00T C 0.1532(4) 0.9744(4) 0.2194(3) 0.0319(12) Uani 1 1 d . . . . .
C00U C 0.7785(4) 0.5559(4) 0.2518(3) 0.0366(13) Uani 1 1 d . . . . .
H00C H 0.802690 0.482931 0.258771 0.044 Uiso 1 1 calc R . . . .
H00D H 0.843611 0.592205 0.254285 0.044 Uiso 1 1 calc R . . . .
C00V C 0.6173(5) 0.6779(4) 0.3851(3) 0.0405(14) Uani 1 1 d . . . . .
C00W C 0.4182(4) 1.0745(4) 0.1571(3) 0.0332(12) Uani 1 1 d . . . . .
H00W H 0.437905 1.134136 0.134953 0.040 Uiso 1 1 calc R . . . .
C00X C 0.5666(5) 1.1109(4) -0.0307(3) 0.0353(12) Uani 1 1 d . . . . .
C00Y C 0.3094(4) 1.0654(4) 0.1711(3) 0.0346(12) Uani 1 1 d . . . . .
H00Y H 0.256006 1.118742 0.156941 0.041 Uiso 1 1 calc R . . . .
C00Z C 0.5527(4) 1.0118(3) -0.0080(3) 0.0328(12) Uani 1 1 d . . . . .
C010 C 0.5041(4) 0.4157(4) 0.2680(2) 0.0320(12) Uani 1 1 d . . . . .
C011 C 0.1408(4) 0.8811(4) 0.2628(3) 0.0343(12) Uani 1 1 d . . . . .
C012 C 0.6691(4) 0.4236(4) 0.3571(2) 0.0314(12) Uani 1 1 d . . . . .
C013 C 0.0968(4) 1.0699(4) 0.2499(3) 0.0351(12) Uani 1 1 d . . . . .
C014 C 0.7539(4) 0.4157(4) 0.4015(3) 0.0345(12) Uani 1 1 d . . . . .
H014 H 0.777143 0.475745 0.415781 0.041 Uiso 1 1 calc R . . . .
C015 C 0.0062(5) 1.0545(4) 0.1543(3) 0.0398(13) Uani 1 1 d . . . . .
C016 C 0.2276(4) 0.8125(4) 0.2811(3) 0.0338(12) Uani 1 1 d . . . . .
C017 C 0.3951(5) 0.5801(4) 0.2033(3) 0.0376(13) Uani 1 1 d . . . . .
H017 H 0.359016 0.637932 0.180732 0.045 Uiso 1 1 calc R . . . .
C018 C 0.7021(5) 0.6743(4) 0.3339(3) 0.0397(13) Uani 1 1 d . . . . .
C019 C 0.3680(5) 0.4836(4) 0.1904(3) 0.0372(13) Uani 1 1 d . . . . .
C01A C 0.4254(4) 0.4025(4) 0.2246(3) 0.0361(13) Uani 1 1 d . . . . .
H01A H 0.409680 0.336183 0.217677 0.043 Uiso 1 1 calc R . . . .
C01B C 0.4723(4) 0.5916(4) 0.2476(3) 0.0346(12) Uani 1 1 d . . . . .
H01B H 0.486999 0.657826 0.255714 0.042 Uiso 1 1 calc R . . . .
C01C C 0.5005(4) 0.9968(4) 0.1751(3) 0.0339(12) Uani 1 1 d . . . . .
C01D C 0.3565(5) 1.0626(4) 0.0023(3) 0.0367(13) Uani 1 1 d . . . . .
C01E C 0.0931(5) 0.8877(4) 0.1206(3) 0.0381(13) Uani 1 1 d . . . . .
H01C H 0.020435 0.862660 0.123788 0.046 Uiso 1 1 calc R . . . .
H01D H 0.147202 0.834026 0.139241 0.046 Uiso 1 1 calc R . . . .
C01F C 0.2454(5) 1.0376(4) 0.0194(3) 0.0413(14) Uani 1 1 d . . . . .
C01G C 0.4667(5) 0.9136(4) 0.2102(3) 0.0411(14) Uani 1 1 d . . . . .
H01G H 0.519794 0.859954 0.224258 0.049 Uiso 1 1 calc R . . . .
C01H C 0.3203(5) 0.8617(4) 0.0439(3) 0.0401(13) Uani 1 1 d . . . . .
C01I C 0.8047(5) 0.3247(4) 0.4253(3) 0.0402(13) Uani 1 1 d . . . . .
H01I H 0.861440 0.323202 0.455641 0.048 Uiso 1 1 calc R . . . .
C01J C 0.4804(5) 0.5764(4) 0.4289(3) 0.0427(14) Uani 1 1 d . . . . .
H01J H 0.443521 0.518092 0.428302 0.051 Uiso 1 1 calc R . . . .
C01K C 0.6388(4) 0.3327(4) 0.3393(3) 0.0344(12) Uani 1 1 d . . . . .
C01L C 0.0380(5) 0.8577(4) 0.2836(3) 0.0424(14) Uani 1 1 d . . . . .
H01L H -0.024278 0.902442 0.270734 0.051 Uiso 1 1 calc R . . . .
C01M C 0.2148(5) 0.7258(4) 0.3200(3) 0.0423(14) Uani 1 1 d . . . . .
H01M H 0.277320 0.680533 0.331969 0.051 Uiso 1 1 calc R . . . .
C01N C 0.0139(5) 1.1160(4) 0.2115(3) 0.0393(13) Uani 1 1 d . . . . .
C01O C 0.7740(5) 0.2345(4) 0.4056(3) 0.0445(14) Uani 1 1 d . . . . .
C01P C 0.1187(5) 1.1124(4) 0.3070(3) 0.0485(15) Uani 1 1 d . . . . .
H01P H 0.175626 1.081569 0.334092 0.058 Uiso 1 1 calc R . . . .
N01Q N 0.8307(5) 0.1421(4) 0.4247(3) 0.0679(18) Uani 1 1 d . . . . .
C01R C 0.1104(5) 0.7055(4) 0.3415(3) 0.0410(14) Uani 1 1 d . . . . .
C01S C 0.0213(5) 0.7733(4) 0.3219(3) 0.0473(15) Uani 1 1 d . . . . .
H01S H -0.051077 0.761249 0.335125 0.057 Uiso 1 1 calc R . . . .
C01T C 0.3716(5) 1.1584(4) -0.0208(3) 0.0416(14) Uani 1 1 d . . . . .
H01T H 0.309983 1.208103 -0.025710 0.050 Uiso 1 1 calc R . . . .
C01U C 0.4763(5) 1.1834(4) -0.0371(3) 0.0411(14) Uani 1 1 d . . . . .
H01U H 0.485936 1.250019 -0.052599 0.049 Uiso 1 1 calc R . . . .
C01V C 0.6474(5) 1.0984(4) 0.1367(3) 0.0412(14) Uani 1 1 d . . . . .
H01E H 0.599560 1.133001 0.102559 0.049 Uiso 1 1 calc R . . . .
H01F H 0.722351 1.085594 0.117242 0.049 Uiso 1 1 calc R . . . .
C01W C 0.6882(5) 0.2411(4) 0.3624(3) 0.0464(15) Uani 1 1 d . . . . .
H01W H 0.663557 0.181184 0.348856 0.056 Uiso 1 1 calc R . . . .
C01X C 0.1233(5) 0.9074(4) 0.0493(3) 0.0443(14) Uani 1 1 d . . . . .
H01H H 0.117984 0.845643 0.025758 0.053 Uiso 1 1 calc R . . . .
H01K H 0.069307 0.961344 0.030691 0.053 Uiso 1 1 calc R . . . .
C01Y C 0.1852(5) 0.5536(4) 0.4070(3) 0.0507(16) Uani 1 1 d . . . . .
H01N H 0.161684 0.522622 0.449279 0.061 Uiso 1 1 calc R . . . .
H01O H 0.246471 0.592372 0.415362 0.061 Uiso 1 1 calc R . . . .
C01Z C -0.0506(5) 1.2039(5) 0.2286(3) 0.0533(17) Uani 1 1 d . . . . .
H01Z H -0.108472 1.233652 0.201820 0.064 Uiso 1 1 calc R . . . .
C020 C -0.0139(5) 0.5944(5) 0.3974(3) 0.0534(17) Uani 1 1 d . . . . .
H02V H -0.008479 0.520467 0.405759 0.064 Uiso 1 1 calc R . . . .
H02W H -0.060086 0.612047 0.358985 0.064 Uiso 1 1 calc R . . . .
N021 N 0.6358(6) 0.5590(5) 0.0330(3) 0.0740(19) Uani 1 1 d . . . . .
C022 C 0.4499(5) 0.6497(5) 0.4743(3) 0.0556(17) Uani 1 1 d . . . . .
H022 H 0.391152 0.641529 0.504764 0.067 Uiso 1 1 calc R . . . .
C023 C 0.6494(6) 1.1681(5) 0.1923(3) 0.0550(17) Uani 1 1 d . . . . .
H02X H 0.679222 1.229805 0.176130 0.082 Uiso 1 1 calc GR . . . .
H02Y H 0.695634 1.134344 0.226718 0.082 Uiso 1 1 calc GR . . . .
H H 0.574709 1.185310 0.209923 0.082 Uiso 1 1 calc GR . . . .
C024 C 0.0559(6) 1.2011(5) 0.3241(3) 0.0565(17) Uani 1 1 d . . . . .
H024 H 0.070763 1.231385 0.363068 0.068 Uiso 1 1 calc R . . . .
C025 C -0.0283(6) 1.2462(5) 0.2851(3) 0.0596(18) Uani 1 1 d . . . . .
H025 H -0.070476 1.306694 0.297685 0.071 Uiso 1 1 calc R . . . .
C026 C 0.5867(6) 0.7500(5) 0.4305(4) 0.064(2) Uani 1 1 d . . . . .
H026 H 0.621499 0.809513 0.430880 0.077 Uiso 1 1 calc R . . . .
C027 C 0.6126(6) 0.4815(5) 0.0456(3) 0.0555(17) Uani 1 1 d . . . . .
C028 C 0.1320(6) 0.6040(5) 0.1645(4) 0.073(2) Uani 1 1 d . . . . .
H02A H 0.092824 0.664851 0.143584 0.110 Uiso 1 1 calc GR . . . .
H02B H 0.165359 0.621589 0.204242 0.110 Uiso 1 1 calc GR . . . .
H02C H 0.080391 0.554986 0.175629 0.110 Uiso 1 1 calc GR . . . .
C029 C 0.2204(6) 0.5590(4) 0.1181(4) 0.062(2) Uani 1 1 d . . . . .
H02D H 0.185147 0.538472 0.079210 0.074 Uiso 1 1 calc R . . . .
H02E H 0.266920 0.611736 0.103429 0.074 Uiso 1 1 calc R . . . .
C02A C 0.6924(5) 0.9178(5) 0.1705(5) 0.076(2) Uani 1 1 d . . . . .
H02Z H 0.703434 0.861892 0.143477 0.091 Uiso 1 1 calc R . . . .
C02B C 0.5032(6) 0.7318(6) 0.4753(4) 0.069(2) Uani 1 1 d . . . . .
H02F H 0.482910 0.778847 0.507927 0.083 Uiso 1 1 calc R . . . .
C02C C -0.0691(6) 0.6449(6) 0.4555(4) 0.068(2) Uani 1 1 d . . . . .
H02 H -0.079489 0.718025 0.446490 0.102 Uiso 1 1 calc GR . . . .
HA H -0.023313 0.628919 0.493635 0.102 Uiso 1 1 calc GR . . . .
HB H -0.140575 0.620719 0.464413 0.102 Uiso 1 1 calc GR . . . .
C02D C 0.2600(6) 0.3719(5) 0.1337(4) 0.070(2) Uani 1 1 d . . . . .
H02G H 0.228810 0.373724 0.089880 0.084 Uiso 1 1 calc R . . . .
H02H H 0.326349 0.321984 0.134289 0.084 Uiso 1 1 calc R . . . .
C02E C 0.2257(7) 0.4722(5) 0.3627(4) 0.071(2) Uani 1 1 d . . . . .
H0AA H 0.259761 0.501419 0.323355 0.106 Uiso 1 1 calc GR . . . .
HC H 0.164146 0.437763 0.350501 0.106 Uiso 1 1 calc GR . . . .
HD H 0.279960 0.423812 0.385011 0.106 Uiso 1 1 calc GR . . . .
C02F C 0.5810(7) 0.3793(5) 0.0635(4) 0.071(2) Uani 1 1 d . . . . .
H2AA H 0.612009 0.332204 0.030840 0.107 Uiso 1 1 calc GR . . . .
HE H 0.500889 0.382161 0.064944 0.107 Uiso 1 1 calc GR . . . .
HF H 0.609251 0.356269 0.106420 0.107 Uiso 1 1 calc GR . . . .
C02G C 0.9040(8) 0.1311(6) 0.4784(4) 0.082(3) Uani 1 1 d . . . . .
H02I H 0.944112 0.190930 0.477996 0.098 Uiso 1 1 calc R . . . .
H02J H 0.958613 0.071312 0.472395 0.098 Uiso 1 1 calc R . . . .
C02H C 0.7542(9) 0.9205(6) 0.2232(7) 0.148(6) Uani 1 1 d . . . . .
H1AA H 0.831651 0.917004 0.209343 0.222 Uiso 1 1 calc GR . . . .
HG H 0.743532 0.863019 0.253448 0.222 Uiso 1 1 calc GR . . . .
HH H 0.732276 0.983350 0.245117 0.222 Uiso 1 1 calc GR . . . .
C02I C 0.1822(8) 0.3407(7) 0.1810(6) 0.107(3) Uani 1 1 d . . . . .
H02K H 0.161361 0.275397 0.169969 0.160 Uiso 1 1 calc GR . . . .
H02L H 0.117004 0.390702 0.181432 0.160 Uiso 1 1 calc GR . . . .
H02M H 0.214423 0.334311 0.224161 0.160 Uiso 1 1 calc GR . . . .
C02J C 0.8285(12) 0.0538(6) 0.3874(6) 0.141(6) Uani 1 1 d . . . . .
H02N H 0.800134 0.077225 0.344027 0.170 Uiso 1 1 calc R . . . .
H02O H 0.905374 0.023808 0.380315 0.170 Uiso 1 1 calc R . . . .
C02K C 0.8475(12) 0.1198(9) 0.5418(5) 0.141(5) Uani 1 1 d . . . . .
H02P H 0.799432 0.066673 0.540512 0.212 Uiso 1 1 calc GR . . . .
H02Q H 0.803557 0.183497 0.551724 0.212 Uiso 1 1 calc GR . . . .
H02R H 0.901614 0.101538 0.575562 0.212 Uiso 1 1 calc GR . . . .
C02L C 0.7723(17) -0.0191(13) 0.4099(7) 0.224(11) Uani 1 1 d . . . . .
H02S H 0.762085 -0.063008 0.374506 0.335 Uiso 1 1 calc GR . . . .
H02T H 0.700553 0.009921 0.426997 0.335 Uiso 1 1 calc GR . . . .
H02U H 0.812403 -0.058540 0.444902 0.335 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00H 1.206(6) . ?
O002 C00S 1.381(6) . ?
O002 C016 1.384(6) . ?
O003 C00N 1.211(6) . ?
O004 C010 1.391(6) . ?
O004 C01K 1.380(6) . ?
N005 C00O 1.493(6) . ?
N005 C00U 1.450(7) . ?
N005 C018 1.354(6) . ?
N006 C00H 1.403(6) . ?
N006 C00M 1.483(6) . ?
N006 C00N 1.390(6) . ?
O007 C01F 1.224(7) . ?
O008 C015 1.219(7) . ?
N009 C00T 1.486(6) . ?
N009 C015 1.375(7) . ?
N009 C01E 1.455(6) . ?
O00A C01H 1.229(6) . ?
O00B C018 1.223(7) . ?
N00C C01F 1.400(7) . ?
N00C C01H 1.379(7) . ?
N00C C01X 1.469(7) . ?
C00D C00D 1.415(9) 2_765 ?
C00D C00F 1.404(6) . ?
C00D C00G 1.406(7) . ?
N00E C01C 1.380(7) . ?
N00E C01V 1.461(7) . ?
N00E C02A 1.457(8) . ?
C00F C00I 1.375(7) . ?
C00F C00N 1.478(7) . ?
C00G C00H 1.491(7) . ?
C00G C00Q 1.379(7) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.416(7) 2_765 ?
C00J C00O 1.528(7) . ?
C00J C00V 1.394(7) . ?
C00J C01J 1.380(8) . ?
N00K C01R 1.381(7) . ?
N00K C01Y 1.442(8) . ?
N00K C020 1.453(8) . ?
N00L C019 1.375(7) . ?
N00L C029 1.472(8) . ?
N00L C02D 1.463(8) . ?
C00M H00A 0.9900 . ?
C00M H00B 0.9900 . ?
C00M C00U 1.511(7) . ?
C00O C00R 1.499(7) . ?
C00O C012 1.519(7) . ?
C00P C00S 1.381(7) . ?
C00P C00T 1.508(7) . ?
C00P C00Y 1.401(7) . ?
C00Q H00Q 0.9500 . ?
C00R C010 1.379(7) . ?
C00R C01B 1.417(7) . ?
C00S C01G 1.396(8) . ?
C00T C011 1.513(7) . ?
C00T C013 1.533(7) . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00V C018 1.451(8) . ?
C00V C026 1.387(8) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.376(7) . ?
C00W C01C 1.404(7) . ?
C00X C00Z 1.410(7) . ?
C00X C01H 1.493(8) 2_675 ?
C00X C01U 1.388(7) . ?
C00Y H00Y 0.9500 . ?
C00Z C00Z 1.394(11) 2_675 ?
C00Z C01D 1.406(7) 2_675 ?
C010 C01A 1.373(7) . ?
C011 C016 1.371(7) . ?
C011 C01L 1.385(8) . ?
C012 C014 1.401(7) . ?
C012 C01K 1.386(7) . ?
C013 C01N 1.376(8) . ?
C013 C01P 1.380(8) . ?
C014 H014 0.9500 . ?
C014 C01I 1.374(7) . ?
C015 C01N 1.483(8) . ?
C016 C01M 1.395(7) . ?
C017 H017 0.9500 . ?
C017 C019 1.413(7) . ?
C017 C01B 1.368(7) . ?
C019 C01A 1.392(7) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01C C01G 1.392(7) . ?
C01D C01F 1.471(8) . ?
C01D C01T 1.375(7) . ?
C01E H01C 0.9900 . ?
C01E H01D 0.9900 . ?
C01E C01X 1.513(8) . ?
C01G H01G 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01O 1.393(8) . ?
C01J H01J 0.9500 . ?
C01J C022 1.400(8) . ?
C01K C01W 1.369(7) . ?
C01L H01L 0.9500 . ?
C01L C01S 1.372(8) . ?
C01M H01M 0.9500 . ?
C01M C01R 1.394(8) . ?
C01N C01Z 1.391(8) . ?
C01O N01Q 1.388(7) . ?
C01O C01W 1.395(8) . ?
C01P H01P 0.9500 . ?
C01P C024 1.390(8) . ?
N01Q C02G 1.440(8) . ?
N01Q C02J 1.446(11) . ?
C01R C01S 1.392(8) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C01U 1.393(8) . ?
C01U H01U 0.9500 . ?
C01V H01E 0.9900 . ?
C01V H01F 0.9900 . ?
C01V C023 1.516(8) . ?
C01W H01W 0.9500 . ?
C01X H01H 0.9900 . ?
C01X H01K 0.9900 . ?
C01Y H01N 0.9900 . ?
C01Y H01O 0.9900 . ?
C01Y C02E 1.485(9) . ?
C01Z H01Z 0.9500 . ?
C01Z C025 1.370(10) . ?
C020 H02V 0.9900 . ?
C020 H02W 0.9900 . ?
C020 C02C 1.504(10) . ?
N021 C027 1.123(8) . ?
C022 H022 0.9500 . ?
C022 C02B 1.347(9) . ?
C023 H02X 0.9800 . ?
C023 H02Y 0.9800 . ?
C023 H 0.9800 . ?
C024 H024 0.9500 . ?
C024 C025 1.392(10) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02B 1.387(10) . ?
C027 C02F 1.491(10) . ?
C028 H02A 0.9800 . ?
C028 H02B 0.9800 . ?
C028 H02C 0.9800 . ?
C028 C029 1.508(11) . ?
C029 H02D 0.9900 . ?
C029 H02E 0.9900 . ?
C02A H02Z 0.9500 . ?
C02A C02H 1.349(12) . ?
C02B H02F 0.9500 . ?
C02C H02 0.9800 . ?
C02C HA 0.9800 . ?
C02C HB 0.9800 . ?
C02D H02G 0.9900 . ?
C02D H02H 0.9900 . ?
C02D C02I 1.419(13) . ?
C02E H0AA 0.9800 . ?
C02E HC 0.9800 . ?
C02E HD 0.9800 . ?
C02F H2AA 0.9800 . ?
C02F HE 0.9800 . ?
C02F HF 0.9800 . ?
C02G H02I 0.9900 . ?
C02G H02J 0.9900 . ?
C02G C02K 1.461(14) . ?
C02H H1AA 0.9800 . ?
C02H HG 0.9800 . ?
C02H HH 0.9800 . ?
C02I H02K 0.9800 . ?
C02I H02L 0.9800 . ?
C02I H02M 0.9800 . ?
C02J H02N 0.9900 . ?
C02J H02O 0.9900 . ?
C02J C02L 1.317(16) . ?
C02K H02P 0.9800 . ?
C02K H02Q 0.9800 . ?
C02K H02R 0.9800 . ?
C02L H02S 0.9800 . ?
C02L H02T 0.9800 . ?
C02L H02U 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
C00S O002 C016 118.1(4) . . ?
C01K O004 C010 118.7(4) . . ?
C00U N005 C00O 123.3(4) . . ?
C018 N005 C00O 113.9(4) . . ?
C018 N005 C00U 122.6(4) . . ?
C00H N006 C00M 116.3(4) . . ?
C00N N006 C00H 125.4(4) . . ?
C00N N006 C00M 117.8(4) . . ?
C015 N009 C00T 114.0(4) . . ?
C015 N009 C01E 122.2(4) . . ?
C01E N009 C00T 121.5(4) . . ?
C01F N00C C01X 119.1(5) . . ?
C01H N00C C01F 124.1(5) . . ?
C01H N00C C01X 116.7(4) . . ?
C00F C00D C00D 119.3(5) . 2_765 ?
C00F C00D C00G 121.5(4) . . ?
C00G C00D C00D 119.2(5) . 2_765 ?
C01C N00E C01V 120.7(4) . . ?
C01C N00E C02A 120.7(5) . . ?
C02A N00E C01V 116.5(5) . . ?
C00D C00F C00N 120.1(4) . . ?
C00I C00F C00D 120.6(4) . . ?
C00I C00F C00N 119.3(4) . . ?
C00D C00G C00H 119.4(4) . . ?
C00Q C00G C00D 121.1(5) . . ?
C00Q C00G C00H 119.4(4) . . ?
O001 C00H N006 121.0(5) . . ?
O001 C00H C00G 122.5(4) . . ?
N006 C00H C00G 116.5(4) . . ?
C00F C00I H00I 119.8 . . ?
C00F C00I C00Q 120.5(4) . 2_765 ?
C00Q C00I H00I 119.8 2_765 . ?
C00V C00J C00O 109.9(4) . . ?
C01J C00J C00O 129.6(5) . . ?
C01J C00J C00V 120.5(5) . . ?
C01R N00K C01Y 122.6(5) . . ?
C01R N00K C020 121.2(5) . . ?
C01Y N00K C020 116.0(5) . . ?
C019 N00L C029 120.5(5) . . ?
C019 N00L C02D 121.6(5) . . ?
C02D N00L C029 116.6(5) . . ?
N006 C00M H00A 109.5 . . ?
N006 C00M H00B 109.5 . . ?
N006 C00M C00U 110.7(4) . . ?
H00A C00M H00B 108.1 . . ?
C00U C00M H00A 109.5 . . ?
C00U C00M H00B 109.5 . . ?
O003 C00N N006 120.5(5) . . ?
O003 C00N C00F 122.7(4) . . ?
N006 C00N C00F 116.8(4) . . ?
N005 C00O C00J 99.8(4) . . ?
N005 C00O C00R 113.0(4) . . ?
N005 C00O C012 110.5(4) . . ?
C00R C00O C00J 111.6(4) . . ?
C00R C00O C012 109.7(4) . . ?
C012 C00O C00J 111.9(4) . . ?
C00S C00P C00T 123.5(4) . . ?
C00S C00P C00Y 115.0(5) . . ?
C00Y C00P C00T 121.5(4) . . ?
C00G C00Q C00I 119.3(4) . 2_765 ?
C00G C00Q H00Q 120.4 . . ?
C00I C00Q H00Q 120.4 2_765 . ?
C010 C00R C00O 124.0(4) . . ?
C010 C00R C01B 114.9(4) . . ?
C01B C00R C00O 121.1(4) . . ?
O002 C00S C01G 114.3(4) . . ?
C00P C00S O002 122.5(5) . . ?
C00P C00S C01G 123.1(5) . . ?
N009 C00T C00P 113.0(4) . . ?
N009 C00T C011 111.4(4) . . ?
N009 C00T C013 100.0(4) . . ?
C00P C00T C011 109.2(4) . . ?
C00P C00T C013 111.3(4) . . ?
C011 C00T C013 111.7(4) . . ?
N005 C00U C00M 112.1(4) . . ?
N005 C00U H00C 109.2 . . ?
N005 C00U H00D 109.2 . . ?
C00M C00U H00C 109.2 . . ?
C00M C00U H00D 109.2 . . ?
H00C C00U H00D 107.9 . . ?
C00J C00V C018 109.0(4) . . ?
C026 C00V C00J 120.7(6) . . ?
C026 C00V C018 130.3(5) . . ?
C00Y C00W H00W 119.5 . . ?
C00Y C00W C01C 121.0(5) . . ?
C01C C00W H00W 119.5 . . ?
C00Z C00X C01H 119.2(5) . 2_675 ?
C01U C00X C00Z 120.3(5) . . ?
C01U C00X C01H 120.5(5) . 2_675 ?
C00P C00Y H00Y 118.4 . . ?
C00W C00Y C00P 123.2(5) . . ?
C00W C00Y H00Y 118.4 . . ?
C00Z C00Z C00X 118.9(6) 2_675 . ?
C00Z C00Z C01D 120.4(6) 2_675 2_675 ?
C01D C00Z C00X 120.7(5) 2_675 . ?
C00R C010 O004 121.9(4) . . ?
C01A C010 O004 114.7(4) . . ?
C01A C010 C00R 123.4(5) . . ?
C016 C011 C00T 123.3(5) . . ?
C016 C011 C01L 115.8(5) . . ?
C01L C011 C00T 120.9(5) . . ?
C014 C012 C00O 122.0(4) . . ?
C01K C012 C00O 122.7(4) . . ?
C01K C012 C014 115.2(5) . . ?
C01N C013 C00T 110.9(5) . . ?
C01N C013 C01P 119.6(5) . . ?
C01P C013 C00T 129.5(5) . . ?
C012 C014 H014 118.6 . . ?
C01I C014 C012 122.7(5) . . ?
C01I C014 H014 118.6 . . ?
O008 C015 N009 125.8(5) . . ?
O008 C015 C01N 127.7(5) . . ?
N009 C015 C01N 106.4(4) . . ?
O002 C016 C01M 114.2(4) . . ?
C011 C016 O002 123.1(4) . . ?
C011 C016 C01M 122.7(5) . . ?
C019 C017 H017 119.5 . . ?
C01B C017 H017 119.5 . . ?
C01B C017 C019 121.1(5) . . ?
N005 C018 C00V 107.5(4) . . ?
O00B C018 N005 124.5(5) . . ?
O00B C018 C00V 128.0(5) . . ?
N00L C019 C017 121.5(5) . . ?
N00L C019 C01A 122.4(5) . . ?
C01A C019 C017 116.1(5) . . ?
C010 C01A C019 121.8(5) . . ?
C010 C01A H01A 119.1 . . ?
C019 C01A H01A 119.1 . . ?
C00R C01B H01B 118.6 . . ?
C017 C01B C00R 122.7(5) . . ?
C017 C01B H01B 118.6 . . ?
N00E C01C C00W 121.0(5) . . ?
N00E C01C C01G 122.3(5) . . ?
C01G C01C C00W 116.7(5) . . ?
C00Z C01D C01F 120.3(5) 2_675 . ?
C01T C01D C00Z 119.8(5) . 2_675 ?
C01T C01D C01F 119.9(5) . . ?
N009 C01E H01C 108.8 . . ?
N009 C01E H01D 108.8 . . ?
N009 C01E C01X 113.8(5) . . ?
H01C C01E H01D 107.7 . . ?
C01X C01E H01C 108.8 . . ?
C01X C01E H01D 108.8 . . ?
O007 C01F N00C 119.6(5) . . ?
O007 C01F C01D 122.9(5) . . ?
N00C C01F C01D 117.5(5) . . ?
C00S C01G H01G 119.5 . . ?
C01C C01G C00S 120.9(5) . . ?
C01C C01G H01G 119.5 . . ?
O00A C01H N00C 120.4(5) . . ?
O00A C01H C00X 121.6(5) . 2_675 ?
N00C C01H C00X 118.0(4) . 2_675 ?
C014 C01I H01I 119.6 . . ?
C014 C01I C01O 120.8(5) . . ?
C01O C01I H01I 119.6 . . ?
C00J C01J H01J 120.9 . . ?
C00J C01J C022 118.3(5) . . ?
C022 C01J H01J 120.9 . . ?
O004 C01K C012 122.6(4) . . ?
C01W C01K O004 114.3(5) . . ?
C01W C01K C012 123.1(5) . . ?
C011 C01L H01L 118.2 . . ?
C01S C01L C011 123.6(5) . . ?
C01S C01L H01L 118.2 . . ?
C016 C01M H01M 120.0 . . ?
C01R C01M C016 120.1(5) . . ?
C01R C01M H01M 120.0 . . ?
C013 C01N C015 108.7(5) . . ?
C013 C01N C01Z 122.4(6) . . ?
C01Z C01N C015 128.9(5) . . ?
C01I C01O C01W 117.1(5) . . ?
N01Q C01O C01I 121.5(5) . . ?
N01Q C01O C01W 121.3(5) . . ?
C013 C01P H01P 120.7 . . ?
C013 C01P C024 118.6(6) . . ?
C024 C01P H01P 120.7 . . ?
C01O N01Q C02G 122.1(5) . . ?
C01O N01Q C02J 121.6(5) . . ?
C02G N01Q C02J 116.1(6) . . ?
N00K C01R C01M 121.6(5) . . ?
N00K C01R C01S 120.5(5) . . ?
C01S C01R C01M 117.9(5) . . ?
C01L C01S C01R 119.9(6) . . ?
C01L C01S H01S 120.0 . . ?
C01R C01S H01S 120.0 . . ?
C01D C01T H01T 119.7 . . ?
C01D C01T C01U 120.7(5) . . ?
C01U C01T H01T 119.7 . . ?
C00X C01U C01T 119.9(5) . . ?
C00X C01U H01U 120.0 . . ?
C01T C01U H01U 120.0 . . ?
N00E C01V H01E 108.7 . . ?
N00E C01V H01F 108.7 . . ?
N00E C01V C023 114.3(5) . . ?
H01E C01V H01F 107.6 . . ?
C023 C01V H01E 108.7 . . ?
C023 C01V H01F 108.7 . . ?
C01K C01W C01O 121.0(5) . . ?
C01K C01W H01W 119.5 . . ?
C01O C01W H01W 119.5 . . ?
N00C C01X C01E 113.9(5) . . ?
N00C C01X H01H 108.8 . . ?
N00C C01X H01K 108.8 . . ?
C01E C01X H01H 108.8 . . ?
C01E C01X H01K 108.8 . . ?
H01H C01X H01K 107.7 . . ?
N00K C01Y H01N 108.8 . . ?
N00K C01Y H01O 108.8 . . ?
N00K C01Y C02E 114.0(6) . . ?
H01N C01Y H01O 107.6 . . ?
C02E C01Y H01N 108.8 . . ?
C02E C01Y H01O 108.8 . . ?
C01N C01Z H01Z 121.0 . . ?
C025 C01Z C01N 118.0(6) . . ?
C025 C01Z H01Z 121.0 . . ?
N00K C020 H02V 108.9 . . ?
N00K C020 H02W 108.9 . . ?
N00K C020 C02C 113.6(6) . . ?
H02V C020 H02W 107.7 . . ?
C02C C020 H02V 108.9 . . ?
C02C C020 H02W 108.9 . . ?
C01J C022 H022 119.7 . . ?
C02B C022 C01J 120.6(6) . . ?
C02B C022 H022 119.7 . . ?
C01V C023 H02X 109.5 . . ?
C01V C023 H02Y 109.5 . . ?
C01V C023 H 109.5 . . ?
H02X C023 H02Y 109.5 . . ?
H02X C023 H 109.5 . . ?
H02Y C023 H 109.5 . . ?
C01P C024 H024 119.5 . . ?
C01P C024 C025 121.1(6) . . ?
C025 C024 H024 119.5 . . ?
C01Z C025 C024 120.3(6) . . ?
C01Z C025 H025 119.8 . . ?
C024 C025 H025 119.8 . . ?
C00V C026 H026 121.3 . . ?
C00V C026 C02B 117.5(6) . . ?
C02B C026 H026 121.3 . . ?
N021 C027 C02F 178.9(8) . . ?
H02A C028 H02B 109.5 . . ?
H02A C028 H02C 109.5 . . ?
H02B C028 H02C 109.5 . . ?
C029 C028 H02A 109.5 . . ?
C029 C028 H02B 109.5 . . ?
C029 C028 H02C 109.5 . . ?
N00L C029 C028 115.0(6) . . ?
N00L C029 H02D 108.5 . . ?
N00L C029 H02E 108.5 . . ?
C028 C029 H02D 108.5 . . ?
C028 C029 H02E 108.5 . . ?
H02D C029 H02E 107.5 . . ?
N00E C02A H02Z 120.4 . . ?
C02H C02A N00E 119.1(8) . . ?
C02H C02A H02Z 120.4 . . ?
C022 C02B C026 122.4(6) . . ?
C022 C02B H02F 118.8 . . ?
C026 C02B H02F 118.8 . . ?
C020 C02C H02 109.5 . . ?
C020 C02C HA 109.5 . . ?
C020 C02C HB 109.5 . . ?
H02 C02C HA 109.5 . . ?
H02 C02C HB 109.5 . . ?
HA C02C HB 109.5 . . ?
N00L C02D H02G 109.1 . . ?
N00L C02D H02H 109.1 . . ?
H02G C02D H02H 107.8 . . ?
C02I C02D N00L 112.5(7) . . ?
C02I C02D H02G 109.1 . . ?
C02I C02D H02H 109.1 . . ?
C01Y C02E H0AA 109.5 . . ?
C01Y C02E HC 109.5 . . ?
C01Y C02E HD 109.5 . . ?
H0AA C02E HC 109.5 . . ?
H0AA C02E HD 109.5 . . ?
HC C02E HD 109.5 . . ?
C027 C02F H2AA 109.5 . . ?
C027 C02F HE 109.5 . . ?
C027 C02F HF 109.5 . . ?
H2AA C02F HE 109.5 . . ?
H2AA C02F HF 109.5 . . ?
HE C02F HF 109.5 . . ?
N01Q C02G H02I 109.0 . . ?
N01Q C02G H02J 109.0 . . ?
N01Q C02G C02K 113.0(9) . . ?
H02I C02G H02J 107.8 . . ?
C02K C02G H02I 109.0 . . ?
C02K C02G H02J 109.0 . . ?
C02A C02H H1AA 109.5 . . ?
C02A C02H HG 109.5 . . ?
C02A C02H HH 109.5 . . ?
H1AA C02H HG 109.5 . . ?
H1AA C02H HH 109.5 . . ?
HG C02H HH 109.5 . . ?
C02D C02I H02K 109.5 . . ?
C02D C02I H02L 109.5 . . ?
C02D C02I H02M 109.5 . . ?
H02K C02I H02L 109.5 . . ?
H02K C02I H02M 109.5 . . ?
H02L C02I H02M 109.5 . . ?
N01Q C02J H02N 107.3 . . ?
N01Q C02J H02O 107.3 . . ?
H02N C02J H02O 106.9 . . ?
C02L C02J N01Q 120.0(15) . . ?
C02L C02J H02N 107.3 . . ?
C02L C02J H02O 107.3 . . ?
C02G C02K H02P 109.5 . . ?
C02G C02K H02Q 109.5 . . ?
C02G C02K H02R 109.5 . . ?
H02P C02K H02Q 109.5 . . ?
H02P C02K H02R 109.5 . . ?
H02Q C02K H02R 109.5 . . ?
C02J C02L H02S 109.5 . . ?
C02J C02L H02T 109.5 . . ?
C02J C02L H02U 109.5 . . ?
H02S C02L H02T 109.5 . . ?
H02S C02L H02U 109.5 . . ?
H02T C02L H02U 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
