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

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

data_20211220zg4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2162437'
loop_
_audit_author_name
_audit_author_address
malin
;cheng du university of TCM
China
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H23 N3 O2'
_chemical_formula_weight         457.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4208(3)
_cell_length_b                   11.8769(3)
_cell_length_c                   12.1636(3)
_cell_angle_alpha                105.4940(10)
_cell_angle_beta                 94.3980(10)
_cell_angle_gamma                109.4020(10)
_cell_volume                     1216.38(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      68.16

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34398
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.835
_diffrn_reflns_theta_max         68.428
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4462
_reflns_number_gt                3390
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+0.1803P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4462
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.71140(14) 0.47735(11) 0.80852(9) 0.0524(3) Uani 1 1 d . . . . .
O002 O 0.67069(16) 0.15950(12) 0.68376(11) 0.0643(4) Uani 1 1 d . . . . .
N003 N 0.68571(17) 0.30284(13) 0.58964(12) 0.0522(4) Uani 1 1 d . . . . .
N004 N 0.71381(17) 0.61837(13) 0.69669(12) 0.0543(4) Uani 1 1 d . . . . .
N005 N 0.70529(19) 0.61142(15) 0.58140(13) 0.0617(4) Uani 1 1 d . . . . .
C006 C 0.4518(2) 0.32118(16) 0.76577(14) 0.0506(4) Uani 1 1 d . . . . .
C007 C 0.70691(19) 0.50629(16) 0.70809(14) 0.0490(4) Uani 1 1 d . . . . .
C008 C 0.6750(2) 0.31874(16) 0.89727(14) 0.0494(4) Uani 1 1 d . . . . .
C009 C 0.6220(2) 0.34261(15) 0.78734(14) 0.0490(4) Uani 1 1 d . . . . .
C00A C 0.7276(2) 0.23299(16) 0.48958(14) 0.0511(4) Uani 1 1 d . . . . .
C00B C 0.6934(2) 0.42639(16) 0.60139(15) 0.0510(4) Uani 1 1 d . . . . .
C00C C 0.6634(2) 0.25956(16) 0.68223(15) 0.0506(4) Uani 1 1 d . . . . .
C00D C 0.7385(2) 0.73536(16) 0.78171(17) 0.0553(4) Uani 1 1 d . . . . .
C00E C 0.6911(2) 0.49464(18) 0.52355(16) 0.0575(4) Uani 1 1 d . . . . .
C00F C 0.7729(2) 0.75188(18) 0.89869(17) 0.0610(5) Uani 1 1 d . . . . .
H00F H 0.777531 0.685552 0.923776 0.073 Uiso 1 1 calc R U . . .
C00G C 0.3988(2) 0.4046(2) 0.83777(16) 0.0621(5) Uani 1 1 d . . . . .
H00G H 0.468359 0.476344 0.893336 0.075 Uiso 1 1 calc R U . . .
C00H C 0.5749(2) 0.26362(19) 0.96120(16) 0.0628(5) Uani 1 1 d . . . . .
H00H H 0.470052 0.237534 0.936084 0.075 Uiso 1 1 calc R U . . .
C00I C 0.8306(2) 0.3540(2) 0.93545(18) 0.0648(5) Uani 1 1 d . . . . .
H00I H 0.900123 0.389313 0.892544 0.078 Uiso 1 1 calc R U . . .
C00J C 0.6174(2) 0.13466(19) 0.40628(17) 0.0667(5) Uani 1 1 d . . . . .
H00J H 0.515416 0.111020 0.414798 0.080 Uiso 1 1 calc R U . . .
C00K C 0.3476(2) 0.2179(2) 0.68141(18) 0.0676(5) Uani 1 1 d . . . . .
H00K H 0.381139 0.162331 0.630879 0.081 Uiso 1 1 calc R U . . .
C00L C 0.8788(2) 0.2663(2) 0.47890(18) 0.0687(5) Uani 1 1 d . . . . .
H00L H 0.953573 0.332839 0.536015 0.082 Uiso 1 1 calc R U . . .
C00M C 0.8829(3) 0.3370(2) 1.0366(2) 0.0757(6) Uani 1 1 d . . . . .
H00M H 0.987530 0.361612 1.061599 0.091 Uiso 1 1 calc R U . . .
C00N C 0.6284(3) 0.2466(2) 1.06224(19) 0.0755(6) Uani 1 1 d . . . . .
H00N H 0.559435 0.209302 1.104535 0.091 Uiso 1 1 calc R U . . .
C00O C 0.7294(3) 0.83370(19) 0.7445(2) 0.0714(6) Uani 1 1 d . . . . .
H00O H 0.705527 0.822817 0.665827 0.086 Uiso 1 1 calc R U . . .
C00Q C 0.2443(3) 0.3824(2) 0.82780(19) 0.0733(6) Uani 1 1 d . . . . .
H00Q H 0.210208 0.438415 0.877202 0.088 Uiso 1 1 calc R U . . .
C00R C 0.7822(3) 0.2843(2) 1.10032(18) 0.0750(6) Uani 1 1 d . . . . .
H00R H 0.818020 0.274240 1.169076 0.090 Uiso 1 1 calc R U . . .
C00S C 0.1412(3) 0.2781(3) 0.7454(2) 0.0815(7) Uani 1 1 d . . . . .
H00S H 0.036996 0.262533 0.739363 0.098 Uiso 1 1 calc R U . . .
C00T C 0.8002(3) 0.8675(2) 0.9781(2) 0.0755(6) Uani 1 1 d . . . . .
H00T H 0.824581 0.879108 1.056913 0.091 Uiso 1 1 calc R U . . .
C00U C 0.6587(3) 0.0709(2) 0.30965(19) 0.0835(7) Uani 1 1 d . . . . .
H00U H 0.584282 0.005296 0.251546 0.100 Uiso 1 1 calc R U . . .
C00V C 0.9189(3) 0.2002(3) 0.3828(2) 0.0853(7) Uani 1 1 d . . . . .
H00V H 1.021156 0.221723 0.375260 0.102 Uiso 1 1 calc R U . . .
C00W C 0.7563(3) 0.9486(2) 0.8264(3) 0.0867(7) Uani 1 1 d . . . . .
H00W H 0.749978 1.015022 0.802122 0.104 Uiso 1 1 calc R U . . .
C00X C 0.8099(4) 0.1044(2) 0.2994(2) 0.0885(8) Uani 1 1 d . . . . .
H00X H 0.837756 0.060728 0.234454 0.106 Uiso 1 1 calc R U . . .
C00Y C 0.1917(3) 0.1967(2) 0.6717(2) 0.0858(7) Uani 1 1 d . . . . .
H00Y H 0.121623 0.126688 0.614769 0.103 Uiso 1 1 calc R U . . .
C00Z C 0.7919(3) 0.9656(2) 0.9422(3) 0.0854(7) Uani 1 1 d . . . . .
H00Z H 0.810472 1.043240 0.996364 0.102 Uiso 1 1 calc R U . . .
C1P C 0.6798(3) 0.4567(2) 0.39515(17) 0.0744(6) Uani 1 1 d . . . . .
H1PA H 0.595857 0.378258 0.360270 0.112 Uiso 1 1 calc R U . . .
H1PB H 0.773187 0.447462 0.376036 0.112 Uiso 1 1 calc R U . . .
H1PC H 0.663198 0.519987 0.366410 0.112 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
O001 C007 1.3558(19) . ?
O001 C009 1.479(2) . ?
O002 C00C 1.218(2) . ?
N003 C00C 1.360(2) . ?
N003 C00B 1.412(2) . ?
N003 C00A 1.441(2) . ?
N004 C007 1.356(2) . ?
N004 N005 1.377(2) . ?
N004 C00D 1.427(2) . ?
N005 C00E 1.333(3) . ?
C006 C00K 1.376(3) . ?
C006 C00G 1.389(3) . ?
C006 C009 1.528(2) . ?
C007 C00B 1.356(2) . ?
C008 C00H 1.377(2) . ?
C008 C00I 1.386(3) . ?
C008 C009 1.521(2) . ?
C009 C00C 1.555(2) . ?
C00A C00J 1.367(3) . ?
C00A C00L 1.373(3) . ?
C00B C00E 1.405(2) . ?
C00D C00F 1.381(3) . ?
C00D C00O 1.385(3) . ?
C00E C1P 1.490(3) . ?
C00F C00T 1.380(3) . ?
C00F H00F 0.9300 . ?
C00G C00Q 1.380(3) . ?
C00G H00G 0.9300 . ?
C00H C00N 1.382(3) . ?
C00H H00H 0.9300 . ?
C00I C00M 1.379(3) . ?
C00I H00I 0.9300 . ?
C00J C00U 1.377(3) . ?
C00J H00J 0.9300 . ?
C00K C00Y 1.395(3) . ?
C00K H00K 0.9300 . ?
C00L C00V 1.378(3) . ?
C00L H00L 0.9300 . ?
C00M C00R 1.368(3) . ?
C00M H00M 0.9300 . ?
C00N C00R 1.367(3) . ?
C00N H00N 0.9300 . ?
C00O C00W 1.387(3) . ?
C00O H00O 0.9300 . ?
C00Q C00S 1.368(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S C00Y 1.368(3) . ?
C00S H00S 0.9300 . ?
C00T C00Z 1.371(3) . ?
C00T H00T 0.9300 . ?
C00U C00X 1.371(4) . ?
C00U H00U 0.9300 . ?
C00V C00X 1.351(4) . ?
C00V H00V 0.9300 . ?
C00W C00Z 1.368(4) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C1P H1PA 0.9600 . ?
C1P H1PB 0.9600 . ?
C1P H1PC 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
C007 O001 C009 110.56(12) . . ?
C00C N003 C00B 118.58(14) . . ?
C00C N003 C00A 120.31(14) . . ?
C00B N003 C00A 120.20(13) . . ?
C007 N004 N005 109.34(14) . . ?
C007 N004 C00D 131.03(15) . . ?
N005 N004 C00D 119.44(14) . . ?
C00E N005 N004 106.37(14) . . ?
C00K C006 C00G 118.77(18) . . ?
C00K C006 C009 122.09(16) . . ?
C00G C006 C009 119.04(16) . . ?
C00B C007 N004 108.51(14) . . ?
C00B C007 O001 125.19(15) . . ?
N004 C007 O001 126.30(15) . . ?
C00H C008 C00I 118.27(17) . . ?
C00H C008 C009 122.77(16) . . ?
C00I C008 C009 118.96(16) . . ?
O001 C009 C008 103.44(13) . . ?
O001 C009 C006 108.68(13) . . ?
C008 C009 C006 113.95(13) . . ?
O001 C009 C00C 110.93(12) . . ?
C008 C009 C00C 109.01(13) . . ?
C006 C009 C00C 110.62(14) . . ?
C00J C00A C00L 120.51(17) . . ?
C00J C00A N003 120.16(17) . . ?
C00L C00A N003 119.34(16) . . ?
C007 C00B C00E 105.83(16) . . ?
C007 C00B N003 119.71(15) . . ?
C00E C00B N003 134.46(16) . . ?
O002 C00C N003 122.91(16) . . ?
O002 C00C C009 120.36(15) . . ?
N003 C00C C009 116.70(14) . . ?
C00F C00D C00O 120.20(18) . . ?
C00F C00D N004 121.24(16) . . ?
C00O C00D N004 118.55(18) . . ?
N005 C00E C00B 109.94(16) . . ?
N005 C00E C1P 119.69(17) . . ?
C00B C00E C1P 130.35(18) . . ?
C00T C00F C00D 119.5(2) . . ?
C00T C00F H00F 120.2 . . ?
C00D C00F H00F 120.2 . . ?
C00Q C00G C006 120.8(2) . . ?
C00Q C00G H00G 119.6 . . ?
C006 C00G H00G 119.6 . . ?
C008 C00H C00N 120.8(2) . . ?
C008 C00H H00H 119.6 . . ?
C00N C00H H00H 119.6 . . ?
C00M C00I C008 120.52(19) . . ?
C00M C00I H00I 119.7 . . ?
C008 C00I H00I 119.7 . . ?
C00A C00J C00U 119.5(2) . . ?
C00A C00J H00J 120.3 . . ?
C00U C00J H00J 120.3 . . ?
C006 C00K C00Y 120.0(2) . . ?
C006 C00K H00K 120.0 . . ?
C00Y C00K H00K 120.0 . . ?
C00A C00L C00V 119.4(2) . . ?
C00A C00L H00L 120.3 . . ?
C00V C00L H00L 120.3 . . ?
C00R C00M C00I 120.5(2) . . ?
C00R C00M H00M 119.7 . . ?
C00I C00M H00M 119.7 . . ?
C00R C00N C00H 120.3(2) . . ?
C00R C00N H00N 119.8 . . ?
C00H C00N H00N 119.8 . . ?
C00D C00O C00W 119.0(2) . . ?
C00D C00O H00O 120.5 . . ?
C00W C00O H00O 120.5 . . ?
C00S C00Q C00G 120.1(2) . . ?
C00S C00Q H00Q 120.0 . . ?
C00G C00Q H00Q 120.0 . . ?
C00N C00R C00M 119.51(19) . . ?
C00N C00R H00R 120.2 . . ?
C00M C00R H00R 120.2 . . ?
C00Q C00S C00Y 119.9(2) . . ?
C00Q C00S H00S 120.1 . . ?
C00Y C00S H00S 120.1 . . ?
C00Z C00T C00F 120.8(2) . . ?
C00Z C00T H00T 119.6 . . ?
C00F C00T H00T 119.6 . . ?
C00X C00U C00J 119.8(2) . . ?
C00X C00U H00U 120.1 . . ?
C00J C00U H00U 120.1 . . ?
C00X C00V C00L 120.2(2) . . ?
C00X C00V H00V 119.9 . . ?
C00L C00V H00V 119.9 . . ?
C00Z C00W C00O 120.9(2) . . ?
C00Z C00W H00W 119.6 . . ?
C00O C00W H00W 119.6 . . ?
C00V C00X C00U 120.6(2) . . ?
C00V C00X H00X 119.7 . . ?
C00U C00X H00X 119.7 . . ?
C00S C00Y C00K 120.5(2) . . ?
C00S C00Y H00Y 119.7 . . ?
C00K C00Y H00Y 119.7 . . ?
C00W C00Z C00T 119.6(2) . . ?
C00W C00Z H00Z 120.2 . . ?
C00T C00Z H00Z 120.2 . . ?
C00E C1P H1PA 109.5 . . ?
C00E C1P H1PB 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
C00E C1P H1PC 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_20201218LQQ_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2162438'
loop_
_audit_author_name
_audit_author_address
A-lactams
;cheng du university of TCM
China
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H46 N6 O4'
_chemical_formula_weight         915.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -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'

_cell_length_a                   8.6949(2)
_cell_length_b                   11.6143(3)
_cell_length_c                   24.1633(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.655(2)
_cell_angle_gamma                90
_cell_volume                     2439.12(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7010
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      67.31

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35837
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.660
_diffrn_reflns_theta_max         68.402
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.904
_reflns_number_total             8101
_reflns_number_gt                5764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_max     0.806
_reflns_Friedel_fraction_full    0.809

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+0.1858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0069(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1807 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8101
_refine_ls_number_parameters     634
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.6772(4) 0.1636(3) 0.69062(16) 0.0644(9) Uani 1 1 d . . . . .
C1 C 0.7912(5) 0.2883(4) 0.5762(2) 0.0518(11) Uani 1 1 d . . . . .
N1 N 0.8519(5) 0.5961(4) 0.62357(19) 0.0618(10) Uani 1 1 d . . . . .
O002 O 0.3267(4) -0.0978(3) 0.31269(16) 0.0677(9) Uani 1 1 d . . . . .
O003 O 0.6158(4) 0.5087(3) 0.60461(18) 0.0702(10) Uani 1 1 d . . . . .
O004 O 0.3878(4) 0.2362(3) 0.39350(17) 0.0691(10) Uani 1 1 d . . . . .
N005 N 0.2667(4) 0.0981(3) 0.29961(17) 0.0556(9) Uani 1 1 d . . . . .
N006 N 0.0208(5) 0.3177(4) 0.3487(2) 0.0648(11) Uani 1 1 d . . . . .
N008 N 0.7108(5) 0.3624(3) 0.70150(18) 0.0580(10) Uani 1 1 d . . . . .
N009 N 0.1513(5) 0.3277(3) 0.38473(19) 0.0619(10) Uani 1 1 d . . . . .
N00A N 0.9701(5) 0.5842(4) 0.6649(2) 0.0639(11) Uani 1 1 d . . . . .
C00B C 0.7317(5) 0.2558(4) 0.6793(2) 0.0531(11) Uani 1 1 d . . . . .
C00C C 0.7420(5) 0.5117(4) 0.6272(2) 0.0556(11) Uani 1 1 d . . . . .
C00E C 0.2639(5) -0.0079(4) 0.3241(2) 0.0540(11) Uani 1 1 d . . . . .
C00F C -0.0073(5) -0.0223(4) 0.3623(2) 0.0516(10) Uani 1 1 d . . . . .
C00G C 0.1716(5) 0.1549(4) 0.3401(2) 0.0512(10) Uani 1 1 d . . . . .
C00H C 1.0085(5) 0.2523(4) 0.6451(2) 0.0548(11) Uani 1 1 d . . . . .
C00I C 0.1516(5) 0.0307(4) 0.36843(19) 0.0497(10) Uani 1 1 d . . . . .
C00J C 0.8528(7) 0.3560(5) 0.5352(2) 0.0720(16) Uani 1 1 d . . . . .
H00J H 0.929861 0.408651 0.544485 0.086 Uiso 1 1 calc R U . . .
C00K C 0.3504(6) 0.1444(4) 0.2551(2) 0.0588(12) Uani 1 1 d . . . . .
C00L C 0.2555(5) 0.2422(4) 0.3761(2) 0.0546(11) Uani 1 1 d . . . . .
C00M C 0.2114(5) 0.0173(4) 0.4281(2) 0.0537(11) Uani 1 1 d . . . . .
C00N C 0.5179(6) 0.3371(5) 0.7712(2) 0.0636(13) Uani 1 1 d . . . . .
H00N H 0.497711 0.263111 0.758135 0.076 Uiso 1 1 calc R U . . .
C00O C 1.0313(6) 0.1468(5) 0.6698(2) 0.0654(13) Uani 1 1 d . . . . .
H00O H 0.947523 0.104129 0.681231 0.078 Uiso 1 1 calc R U . . .
C00P C -0.1351(6) 0.0316(5) 0.3851(2) 0.0639(13) Uani 1 1 d . . . . .
H00P H -0.122682 0.100780 0.404105 0.077 Uiso 1 1 calc R U . . .
C00Q C 0.1657(7) 0.4253(5) 0.4211(3) 0.0708(16) Uani 1 1 d . . . . .
C00R C 0.9490(6) 0.4879(4) 0.6896(2) 0.0587(12) Uani 1 1 d . . . . .
C00S C 0.0316(6) 0.2221(4) 0.3217(2) 0.0586(12) Uani 1 1 d . . . . .
C00T C 0.8014(7) 0.3466(6) 0.4807(3) 0.0799(17) Uani 1 1 d . . . . .
H00T H 0.842084 0.394173 0.453880 0.096 Uiso 1 1 calc R U . . .
C00U C 0.8147(5) 0.4224(4) 0.6653(2) 0.0528(11) Uani 1 1 d . . . . .
C00V C 0.8461(5) 0.2996(4) 0.6364(2) 0.0503(10) Uani 1 1 d . . . . .
C00W C 0.6247(6) 0.4058(4) 0.7459(2) 0.0602(12) Uani 1 1 d . . . . .
C00X C 0.6805(6) 0.2088(5) 0.5607(2) 0.0650(13) Uani 1 1 d . . . . .
H00X H 0.638892 0.160908 0.587198 0.078 Uiso 1 1 calc R U . . .
C00Y C 0.8489(6) 0.6965(4) 0.5906(2) 0.0654(14) Uani 1 1 d . . . . .
C00Z C -0.0297(6) -0.1264(5) 0.3356(3) 0.0686(14) Uani 1 1 d . . . . .
H00Z H 0.053396 -0.163845 0.320218 0.082 Uiso 1 1 calc R U . . .
C010 C 0.3103(6) -0.0723(5) 0.4420(2) 0.0662(13) Uani 1 1 d . . . . .
H010 H 0.344938 -0.121728 0.414765 0.079 Uiso 1 1 calc R U . . .
C011 C 0.6910(7) 0.2677(6) 0.4662(3) 0.0774(16) Uani 1 1 d . . . . .
H011 H 0.657480 0.260412 0.429461 0.093 Uiso 1 1 calc R U . . .
C012 C 0.4727(6) 0.0824(5) 0.2341(3) 0.0690(14) Uani 1 1 d . . . . .
H012 H 0.503572 0.013191 0.250254 0.083 Uiso 1 1 calc R U . . .
C013 C 0.2624(8) 0.4181(6) 0.4672(3) 0.0841(18) Uani 1 1 d . . . . .
H013 H 0.318305 0.351384 0.474834 0.101 Uiso 1 1 calc R U . . .
C014 C 1.2830(6) 0.2701(6) 0.6364(3) 0.0766(17) Uani 1 1 d . . . . .
H014 H 1.367962 0.311905 0.625343 0.092 Uiso 1 1 calc R U . . .
C015 C 0.4415(7) 0.3796(5) 0.8161(3) 0.0785(17) Uani 1 1 d . . . . .
H015 H 0.370474 0.333617 0.833847 0.094 Uiso 1 1 calc R U . . .
C016 C -0.2798(6) -0.0177(6) 0.3795(3) 0.0753(16) Uani 1 1 d . . . . .
H016 H -0.364218 0.019501 0.394028 0.090 Uiso 1 1 calc R U . . .
C017 C -0.2994(7) -0.1195(6) 0.3529(3) 0.0798(17) Uani 1 1 d . . . . .
H017 H -0.397182 -0.151557 0.349209 0.096 Uiso 1 1 calc R U . . .
C018 C 1.3036(7) 0.1651(6) 0.6615(3) 0.0801(17) Uani 1 1 d . . . . .
H018 H 1.402221 0.135767 0.667473 0.096 Uiso 1 1 calc R U . . .
C019 C 0.6306(7) 0.1997(6) 0.5060(3) 0.0797(16) Uani 1 1 d . . . . .
H019 H 0.554764 0.146359 0.496265 0.096 Uiso 1 1 calc R U . . .
C01A C 0.3578(7) -0.0881(6) 0.4972(3) 0.0823(17) Uani 1 1 d . . . . .
H01A H 0.422604 -0.149095 0.506606 0.099 Uiso 1 1 calc R U . . .
C01B C 1.1360(6) 0.3145(5) 0.6274(3) 0.0676(14) Uani 1 1 d . . . . .
H01B H 1.122349 0.385077 0.609807 0.081 Uiso 1 1 calc R U . . .
C01C C 0.3071(9) 0.2469(6) 0.2315(3) 0.091(2) Uani 1 1 d . . . . .
H01C H 0.225908 0.288450 0.245810 0.109 Uiso 1 1 calc R U . . .
C01D C 0.3102(8) -0.0151(6) 0.5373(3) 0.0836(17) Uani 1 1 d . . . . .
H01D H 0.344360 -0.025630 0.573787 0.100 Uiso 1 1 calc R U . . .
C01E C -0.0821(7) 0.1899(6) 0.2773(3) 0.0839(17) Uani 1 1 d . . . . .
H01E H -0.060707 0.231912 0.244185 0.126 Uiso 1 1 calc R U . . .
H01F H -0.183874 0.208129 0.288903 0.126 Uiso 1 1 calc R U . . .
H01G H -0.075035 0.108789 0.270118 0.126 Uiso 1 1 calc R U . . .
C01F C 1.1790(7) 0.1042(6) 0.6777(3) 0.0796(16) Uani 1 1 d . . . . .
H01H H 1.193333 0.032648 0.694410 0.096 Uiso 1 1 calc R U . . .
C01G C -0.1754(7) -0.1757(6) 0.3315(3) 0.0847(18) Uani 1 1 d . . . . .
H01I H -0.188873 -0.246658 0.314189 0.102 Uiso 1 1 calc R U . . .
C01H C 1.0463(8) 0.4523(5) 0.7388(3) 0.0817(17) Uani 1 1 d . . . . .
H01J H 1.073383 0.372574 0.735487 0.123 Uiso 1 1 calc R U . . .
H01K H 0.989709 0.463481 0.771955 0.123 Uiso 1 1 calc R U . . .
H01L H 1.138179 0.498195 0.740652 0.123 Uiso 1 1 calc R U . . .
C01I C 0.7688(10) 0.7928(8) 0.5077(4) 0.103(2) Uani 1 1 d . . . . .
H01M H 0.717271 0.792026 0.473470 0.124 Uiso 1 1 calc R U . . .
C01J C 0.4697(9) 0.4879(6) 0.8346(3) 0.097(2) Uani 1 1 d . . . . .
H01N H 0.418101 0.514942 0.865166 0.117 Uiso 1 1 calc R U . . .
C01K C 0.5478(7) 0.1253(6) 0.1887(3) 0.0824(17) Uani 1 1 d . . . . .
H01O H 0.629706 0.084642 0.174361 0.099 Uiso 1 1 calc R U . . .
C01L C 0.2121(8) 0.0739(6) 0.5241(3) 0.0785(16) Uani 1 1 d . . . . .
H01P H 0.179368 0.123371 0.551582 0.094 Uiso 1 1 calc R U . . .
C01M C 0.0817(9) 0.5234(5) 0.4093(3) 0.089(2) Uani 1 1 d . . . . .
H01Q H 0.017633 0.527620 0.377845 0.107 Uiso 1 1 calc R U . . .
C01N C 0.6491(9) 0.5163(5) 0.7640(3) 0.094(2) Uani 1 1 d . . . . .
H01R H 0.717723 0.563534 0.745771 0.112 Uiso 1 1 calc R U . . .
C01O C 0.7698(8) 0.6948(6) 0.5403(3) 0.0840(18) Uani 1 1 d . . . . .
H01S H 0.717940 0.628846 0.528445 0.101 Uiso 1 1 calc R U . . .
C01P C 0.1618(7) 0.0899(5) 0.4697(2) 0.0655(13) Uani 1 1 d . . . . .
H01T H 0.094296 0.149771 0.460951 0.079 Uiso 1 1 calc R U . . .
C01Q C 0.8421(13) 0.8903(8) 0.5251(5) 0.121(3) Uani 1 1 d . . . . .
H01U H 0.837758 0.956286 0.503260 0.145 Uiso 1 1 calc R U . . .
C01R C 0.5026(9) 0.2269(6) 0.1647(3) 0.092(2) Uani 1 1 d . . . . .
H01V H 0.552178 0.254278 0.133801 0.111 Uiso 1 1 calc R U . . .
C01S C 0.5721(10) 0.5582(6) 0.8093(4) 0.107(3) Uani 1 1 d . . . . .
H01W H 0.589839 0.632668 0.822168 0.128 Uiso 1 1 calc R U . . .
C01T C 0.9284(10) 0.7927(5) 0.6077(3) 0.094(2) Uani 1 1 d . . . . .
H01X H 0.985826 0.792632 0.640747 0.112 Uiso 1 1 calc R U . . .
C01U C 0.3832(10) 0.2887(7) 0.1866(3) 0.105(2) Uani 1 1 d . . . . .
H01Y H 0.354163 0.358821 0.170984 0.126 Uiso 1 1 calc R U . . .
C01V C 0.9212(13) 0.8914(7) 0.5741(4) 0.120(3) Uani 1 1 d . . . . .
H01Z H 0.971485 0.958280 0.585660 0.145 Uiso 1 1 calc R U . . .
C01W C 0.2739(12) 0.5130(8) 0.5018(4) 0.113(3) Uani 1 1 d . . . . .
H020 H 0.339700 0.509868 0.532778 0.136 Uiso 1 1 calc R U . . .
C01X C 0.0958(15) 0.6158(7) 0.4457(5) 0.126(4) Uani 1 1 d . . . . .
H021 H 0.039062 0.682331 0.438697 0.151 Uiso 1 1 calc R U . . .
C01Y C 0.1911(15) 0.6107(9) 0.4916(5) 0.130(4) Uani 1 1 d . . . . .
H022 H 0.199517 0.673262 0.515518 0.156 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
O001 C00B 1.206(5) . ?
C1 C00X 1.378(7) . ?
C1 C00J 1.384(7) . ?
C1 C00V 1.524(7) . ?
N1 C00C 1.374(6) . ?
N1 C00Y 1.412(7) . ?
N1 N00A 1.419(6) . ?
O002 C00E 1.213(5) . ?
O003 C00C 1.211(6) . ?
O004 C00L 1.215(6) . ?
N005 C00E 1.366(6) . ?
N005 C00K 1.422(6) . ?
N005 C00G 1.457(6) . ?
N006 C00S 1.292(7) . ?
N006 N009 1.415(7) . ?
N008 C00B 1.364(6) . ?
N008 C00W 1.418(6) . ?
N008 C00U 1.452(6) . ?
N009 C00L 1.364(6) . ?
N009 C00Q 1.438(7) . ?
N00A C00R 1.283(7) . ?
C00B C00V 1.543(6) . ?
C00C C00U 1.513(7) . ?
C00E C00I 1.538(6) . ?
C00F C00Z 1.382(7) . ?
C00F C00P 1.402(7) . ?
C00F C00I 1.516(6) . ?
C00G C00S 1.502(7) . ?
C00G C00L 1.510(7) . ?
C00G C00I 1.609(6) . ?
C00H C00O 1.375(7) . ?
C00H C01B 1.399(7) . ?
C00H C00V 1.524(6) . ?
C00I C00M 1.527(7) . ?
C00J C00T 1.382(8) . ?
C00J H00J 0.9300 . ?
C00K C01C 1.368(8) . ?
C00K C012 1.393(7) . ?
C00M C010 1.385(7) . ?
C00M C01P 1.390(7) . ?
C00N C015 1.381(8) . ?
C00N C00W 1.381(7) . ?
C00N H00N 0.9300 . ?
C00O C01F 1.385(8) . ?
C00O H00O 0.9300 . ?
C00P C016 1.386(7) . ?
C00P H00P 0.9300 . ?
C00Q C01M 1.378(9) . ?
C00Q C013 1.378(10) . ?
C00R C01H 1.498(8) . ?
C00R C00U 1.499(7) . ?
C00S C01E 1.485(8) . ?
C00T C011 1.366(9) . ?
C00T H00T 0.9300 . ?
C00U C00V 1.615(6) . ?
C00W C01N 1.370(8) . ?
C00X C019 1.382(8) . ?
C00X H00X 0.9300 . ?
C00Y C01T 1.372(9) . ?
C00Y C01O 1.378(9) . ?
C00Z C01G 1.391(8) . ?
C00Z H00Z 0.9300 . ?
C010 C01A 1.395(9) . ?
C010 H010 0.9300 . ?
C011 C019 1.361(9) . ?
C011 H011 0.9300 . ?
C012 C01K 1.385(8) . ?
C012 H012 0.9300 . ?
C013 C01W 1.385(9) . ?
C013 H013 0.9300 . ?
C014 C018 1.371(9) . ?
C014 C01B 1.389(8) . ?
C014 H014 0.9300 . ?
C015 C01J 1.354(10) . ?
C015 H015 0.9300 . ?
C016 C017 1.353(9) . ?
C016 H016 0.9300 . ?
C017 C01G 1.375(9) . ?
C017 H017 0.9300 . ?
C018 C01F 1.361(9) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A C01D 1.361(9) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01C C01U 1.374(9) . ?
C01C H01C 0.9300 . ?
C01D C01L 1.372(9) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9600 . ?
C01E H01F 0.9600 . ?
C01E H01G 0.9600 . ?
C01F H01H 0.9300 . ?
C01G H01I 0.9300 . ?
C01H H01J 0.9600 . ?
C01H H01K 0.9600 . ?
C01H H01L 0.9600 . ?
C01I C01Q 1.360(13) . ?
C01I C01O 1.384(10) . ?
C01I H01M 0.9300 . ?
C01J C01S 1.366(10) . ?
C01J H01N 0.9300 . ?
C01K C01R 1.366(10) . ?
C01K H01O 0.9300 . ?
C01L C01P 1.385(9) . ?
C01L H01P 0.9300 . ?
C01M C01X 1.392(12) . ?
C01M H01Q 0.9300 . ?
C01N C01S 1.388(9) . ?
C01N H01R 0.9300 . ?
C01O H01S 0.9300 . ?
C01P H01T 0.9300 . ?
C01Q C01V 1.352(14) . ?
C01Q H01U 0.9300 . ?
C01R C01U 1.380(10) . ?
C01R H01V 0.9300 . ?
C01S H01W 0.9300 . ?
C01T C01V 1.405(11) . ?
C01T H01X 0.9300 . ?
C01U H01Y 0.9300 . ?
C01V H01Z 0.9300 . ?
C01W C01Y 1.363(15) . ?
C01W H020 0.9300 . ?
C01X C01Y 1.366(16) . ?
C01X H021 0.9300 . ?
C01Y H022 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
C00X C1 C00J 117.9(5) . . ?
C00X C1 C00V 121.0(4) . . ?
C00J C1 C00V 121.2(4) . . ?
C00C N1 C00Y 128.6(5) . . ?
C00C N1 N00A 112.1(4) . . ?
C00Y N1 N00A 118.7(4) . . ?
C00E N005 C00K 133.2(4) . . ?
C00E N005 C00G 95.8(4) . . ?
C00K N005 C00G 130.5(4) . . ?
C00S N006 N009 108.2(4) . . ?
C00B N008 C00W 134.4(4) . . ?
C00B N008 C00U 96.1(4) . . ?
C00W N008 C00U 129.5(4) . . ?
C00L N009 N006 111.7(4) . . ?
C00L N009 C00Q 128.4(5) . . ?
N006 N009 C00Q 119.7(4) . . ?
C00R N00A N1 107.6(4) . . ?
O001 C00B N008 131.2(4) . . ?
O001 C00B C00V 135.3(4) . . ?
N008 C00B C00V 93.5(4) . . ?
O003 C00C N1 127.9(5) . . ?
O003 C00C C00U 127.7(4) . . ?
N1 C00C C00U 104.4(4) . . ?
O002 C00E N005 131.6(4) . . ?
O002 C00E C00I 135.0(4) . . ?
N005 C00E C00I 93.3(3) . . ?
C00Z C00F C00P 118.1(4) . . ?
C00Z C00F C00I 121.1(4) . . ?
C00P C00F C00I 120.8(4) . . ?
N005 C00G C00S 120.5(4) . . ?
N005 C00G C00L 114.6(4) . . ?
C00S C00G C00L 101.3(4) . . ?
N005 C00G C00I 87.1(3) . . ?
C00S C00G C00I 119.7(4) . . ?
C00L C00G C00I 114.4(4) . . ?
C00O C00H C01B 119.1(4) . . ?
C00O C00H C00V 120.1(4) . . ?
C01B C00H C00V 120.8(4) . . ?
C00F C00I C00M 109.6(4) . . ?
C00F C00I C00E 114.2(4) . . ?
C00M C00I C00E 115.0(4) . . ?
C00F C00I C00G 115.6(4) . . ?
C00M C00I C00G 117.1(4) . . ?
C00E C00I C00G 83.5(3) . . ?
C00T C00J C1 121.0(5) . . ?
C00T C00J H00J 119.5 . . ?
C1 C00J H00J 119.5 . . ?
C01C C00K C012 120.1(5) . . ?
C01C C00K N005 120.3(5) . . ?
C012 C00K N005 119.5(5) . . ?
O004 C00L N009 128.0(5) . . ?
O004 C00L C00G 126.7(4) . . ?
N009 C00L C00G 105.4(4) . . ?
C010 C00M C01P 119.0(5) . . ?
C010 C00M C00I 119.8(4) . . ?
C01P C00M C00I 121.1(4) . . ?
C015 C00N C00W 119.1(5) . . ?
C015 C00N H00N 120.4 . . ?
C00W C00N H00N 120.4 . . ?
C00H C00O C01F 120.0(5) . . ?
C00H C00O H00O 120.0 . . ?
C01F C00O H00O 120.0 . . ?
C016 C00P C00F 120.3(5) . . ?
C016 C00P H00P 119.8 . . ?
C00F C00P H00P 119.8 . . ?
C01M C00Q C013 121.7(6) . . ?
C01M C00Q N009 119.2(6) . . ?
C013 C00Q N009 119.0(5) . . ?
N00A C00R C01H 121.6(5) . . ?
N00A C00R C00U 112.4(5) . . ?
C01H C00R C00U 125.9(5) . . ?
N006 C00S C01E 121.6(5) . . ?
N006 C00S C00G 111.5(4) . . ?
C01E C00S C00G 126.8(5) . . ?
C011 C00T C00J 120.2(6) . . ?
C011 C00T H00T 119.9 . . ?
C00J C00T H00T 119.9 . . ?
N008 C00U C00R 119.9(4) . . ?
N008 C00U C00C 116.0(4) . . ?
C00R C00U C00C 101.4(4) . . ?
N008 C00U C00V 87.3(3) . . ?
C00R C00U C00V 118.6(4) . . ?
C00C C00U C00V 114.5(4) . . ?
C00H C00V C1 111.3(4) . . ?
C00H C00V C00B 113.7(4) . . ?
C1 C00V C00B 115.0(4) . . ?
C00H C00V C00U 115.2(4) . . ?
C1 C00V C00U 115.9(4) . . ?
C00B C00V C00U 83.1(3) . . ?
C01N C00W C00N 120.0(5) . . ?
C01N C00W N008 119.6(5) . . ?
C00N C00W N008 120.4(4) . . ?
C1 C00X C019 120.6(5) . . ?
C1 C00X H00X 119.7 . . ?
C019 C00X H00X 119.7 . . ?
C01T C00Y C01O 120.8(6) . . ?
C01T C00Y N1 120.1(6) . . ?
C01O C00Y N1 119.1(5) . . ?
C00F C00Z C01G 120.6(5) . . ?
C00F C00Z H00Z 119.7 . . ?
C01G C00Z H00Z 119.7 . . ?
C00M C010 C01A 119.6(6) . . ?
C00M C010 H010 120.2 . . ?
C01A C010 H010 120.2 . . ?
C019 C011 C00T 119.4(6) . . ?
C019 C011 H011 120.3 . . ?
C00T C011 H011 120.3 . . ?
C01K C012 C00K 119.0(6) . . ?
C01K C012 H012 120.5 . . ?
C00K C012 H012 120.5 . . ?
C00Q C013 C01W 118.1(8) . . ?
C00Q C013 H013 121.0 . . ?
C01W C013 H013 121.0 . . ?
C018 C014 C01B 120.5(5) . . ?
C018 C014 H014 119.8 . . ?
C01B C014 H014 119.8 . . ?
C01J C015 C00N 120.3(6) . . ?
C01J C015 H015 119.8 . . ?
C00N C015 H015 119.8 . . ?
C017 C016 C00P 120.6(5) . . ?
C017 C016 H016 119.7 . . ?
C00P C016 H016 119.7 . . ?
C016 C017 C01G 120.2(5) . . ?
C016 C017 H017 119.9 . . ?
C01G C017 H017 119.9 . . ?
C01F C018 C014 119.6(5) . . ?
C01F C018 H018 120.2 . . ?
C014 C018 H018 120.2 . . ?
C011 C019 C00X 120.9(5) . . ?
C011 C019 H019 119.5 . . ?
C00X C019 H019 119.5 . . ?
C01D C01A C010 120.8(6) . . ?
C01D C01A H01A 119.6 . . ?
C010 C01A H01A 119.6 . . ?
C014 C01B C00H 119.6(5) . . ?
C014 C01B H01B 120.2 . . ?
C00H C01B H01B 120.2 . . ?
C00K C01C C01U 120.2(6) . . ?
C00K C01C H01C 119.9 . . ?
C01U C01C H01C 119.9 . . ?
C01A C01D C01L 120.1(6) . . ?
C01A C01D H01D 119.9 . . ?
C01L C01D H01D 119.9 . . ?
C00S C01E H01E 109.5 . . ?
C00S C01E H01F 109.5 . . ?
H01E C01E H01F 109.5 . . ?
C00S C01E H01G 109.5 . . ?
H01E C01E H01G 109.5 . . ?
H01F C01E H01G 109.5 . . ?
C018 C01F C00O 121.1(6) . . ?
C018 C01F H01H 119.4 . . ?
C00O C01F H01H 119.4 . . ?
C017 C01G C00Z 120.0(5) . . ?
C017 C01G H01I 120.0 . . ?
C00Z C01G H01I 120.0 . . ?
C00R C01H H01J 109.5 . . ?
C00R C01H H01K 109.5 . . ?
H01J C01H H01K 109.5 . . ?
C00R C01H H01L 109.5 . . ?
H01J C01H H01L 109.5 . . ?
H01K C01H H01L 109.5 . . ?
C01Q C01I C01O 121.0(9) . . ?
C01Q C01I H01M 119.5 . . ?
C01O C01I H01M 119.5 . . ?
C015 C01J C01S 121.5(6) . . ?
C015 C01J H01N 119.3 . . ?
C01S C01J H01N 119.3 . . ?
C01R C01K C012 120.6(6) . . ?
C01R C01K H01O 119.7 . . ?
C012 C01K H01O 119.7 . . ?
C01D C01L C01P 120.0(6) . . ?
C01D C01L H01P 120.0 . . ?
C01P C01L H01P 120.0 . . ?
C00Q C01M C01X 118.0(9) . . ?
C00Q C01M H01Q 121.0 . . ?
C01X C01M H01Q 121.0 . . ?
C00W C01N C01S 120.4(6) . . ?
C00W C01N H01R 119.8 . . ?
C01S C01N H01R 119.8 . . ?
C00Y C01O C01I 119.0(7) . . ?
C00Y C01O H01S 120.5 . . ?
C01I C01O H01S 120.5 . . ?
C01L C01P C00M 120.5(5) . . ?
C01L C01P H01T 119.8 . . ?
C00M C01P H01T 119.8 . . ?
C01V C01Q C01I 120.0(8) . . ?
C01V C01Q H01U 120.0 . . ?
C01I C01Q H01U 120.0 . . ?
C01K C01R C01U 119.8(6) . . ?
C01K C01R H01V 120.1 . . ?
C01U C01R H01V 120.1 . . ?
C01J C01S C01N 118.6(6) . . ?
C01J C01S H01W 120.7 . . ?
C01N C01S H01W 120.7 . . ?
C00Y C01T C01V 118.5(8) . . ?
C00Y C01T H01X 120.8 . . ?
C01V C01T H01X 120.8 . . ?
C01C C01U C01R 120.2(7) . . ?
C01C C01U H01Y 119.9 . . ?
C01R C01U H01Y 119.9 . . ?
C01Q C01V C01T 120.7(8) . . ?
C01Q C01V H01Z 119.6 . . ?
C01T C01V H01Z 119.6 . . ?
C01Y C01W C013 121.7(10) . . ?
C01Y C01W H020 119.2 . . ?
C013 C01W H020 119.2 . . ?
C01Y C01X C01M 121.4(9) . . ?
C01Y C01X H021 119.3 . . ?
C01M C01X H021 119.3 . . ?
C01W C01Y C01X 119.2(9) . . ?
C01W C01Y H022 120.4 . . ?
C01X C01Y H022 120.4 . . ?

_refine_diff_density_max         0.188
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.046

