# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2330138'
loop_
_audit_author_name
_audit_author_address
'Jidan Liu'
;Guangzhou university
China
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C25 H21 Cl N2 O2)'
_chemical_formula_sum            'C100 H80 Cl4 N8 O8'
_chemical_formula_weight         1663.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.944(3)
_cell_length_b                   19.542(7)
_cell_length_c                   12.592(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.017(7)
_cell_angle_gamma                90
_cell_volume                     2167.4(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.328
_cell_measurement_theta_min      2.537
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.7976.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             868
_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  0.0462
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12769
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.881
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                4969
_reflns_number_total             8706
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.637
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
 Flack x determined using 1547 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8706
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2093
_refine_ls_R_factor_gt           0.1500
_refine_ls_restrained_S_all      1.959
_refine_ls_shift/su_max          0.414
_refine_ls_shift/su_mean         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3590
_refine_ls_wR_factor_ref         0.3784
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00F,H00G), C00K(H00A,H00B), C00R(H00C,H00D), C01B(H01I,H01J), C12(H12A,
 H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00E), C00J(H00J), C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C015(H015), C016(H016),
 C017(H017), C019(H019), C01A(H01F), C01C(H01K), C01D(H01D), C01E(H01E),
 C01F(H01L), C01G(H01G), C01H(H01H), C01I(H01M), C01J(H01P), C01N(H01N),
 C01O(H01O)
2.c Idealised Me refined as rotating group:
 C01K(H01Q,H01R,H01S), C01L(H01A,H01B,H01C)
2.d Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_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
Cl01 Cl 0.8638(6) 0.3191(2) 0.6604(3) 0.0771(13) Uani 1 1 d . . . . .
Cl02 Cl 0.5683(10) 0.6524(3) 1.1305(4) 0.129(3) Uani 1 1 d . . . . .
N003 N 0.5579(12) 0.5676(5) 0.6527(9) 0.045(3) Uani 1 1 d . . . . .
N004 N 0.4891(13) 0.6328(5) 0.6594(9) 0.048(3) Uani 1 1 d . . . . .
O005 O 0.8162(13) 0.4665(5) 0.0452(8) 0.065(3) Uani 1 1 d . . . . .
H005 H 0.729766 0.452924 0.022607 0.097 Uiso 1 1 calc GR . . . .
O006 O 0.6886(14) 0.5156(5) 0.5313(8) 0.073(3) Uani 1 1 d . . . . .
N007 N 0.9406(12) 0.4184(5) 0.2010(9) 0.044(3) Uani 1 1 d . . . . .
N008 N 1.0227(13) 0.3563(5) 0.2318(8) 0.050(3) Uani 1 1 d . . . . .
O009 O 0.8454(13) 0.6187(6) 0.7440(10) 0.074(3) Uani 1 1 d . . . . .
O00A O 0.6500(12) 0.3624(6) 0.2122(11) 0.082(3) Uani 1 1 d . . . . .
C00B C 0.5858(17) 0.5897(7) 0.9407(11) 0.053(4) Uani 1 1 d . . . . .
H00E H 0.630260 0.552379 0.979784 0.063 Uiso 1 1 calc R . . . .
C00C C 0.4861(15) 0.4714(6) 0.7591(10) 0.042(3) Uani 1 1 d . . . . .
C00D C 0.5194(18) 0.6709(7) 0.5793(13) 0.059(4) Uani 1 1 d . . . . .
C00E C 0.9919(15) 0.5138(6) 0.3270(10) 0.047(3) Uani 1 1 d . . . . .
C00F C 0.5931(14) 0.5319(6) 0.7568(10) 0.039(3) Uani 1 1 d . . . . .
C00G C 0.8936(16) 0.4184(7) 0.0963(11) 0.046(3) Uani 1 1 d . . . . .
C00H C 0.7540(15) 0.5063(7) 0.7755(11) 0.051(3) Uani 1 1 d . . . . .
H00F H 0.760344 0.468212 0.727196 0.061 Uiso 1 1 calc R . . . .
H00G H 0.778301 0.489038 0.848684 0.061 Uiso 1 1 calc R . . . .
C00I C 0.5628(15) 0.5888(6) 0.8309(11) 0.045(3) Uani 1 1 d . . . . .
C00J C 0.4554(18) 0.7033(8) 0.8213(13) 0.064(4) Uani 1 1 d . . . . .
H00J H 0.406968 0.739257 0.780782 0.077 Uiso 1 1 calc R . . . .
C00K C 0.933(3) 0.3316(8) -0.0551(14) 0.109(9) Uani 1 1 d . . . . .
H00A H 0.826533 0.322560 -0.080943 0.131 Uiso 1 1 calc R . . . .
H00B H 0.964903 0.367090 -0.100292 0.131 Uiso 1 1 calc R . . . .
C00L C 0.6160(18) 0.5652(8) 0.5581(11) 0.056(4) Uani 1 1 d . . . . .
C00M C 0.9945(15) 0.3416(6) 0.3348(11) 0.048(3) Uani 1 1 d . . . . .
C00N C 0.9513(18) 0.3564(7) 0.0535(10) 0.052(3) Uani 1 1 d . . . . .
C00O C 0.9192(14) 0.3941(6) 0.3738(10) 0.041(3) Uani 1 1 d . . . . .
C00P C 0.5039(16) 0.6450(6) 0.7727(11) 0.046(3) Uani 1 1 d . . . . .
C00Q C 1.139(2) 0.5869(9) 0.4591(16) 0.079(5) Uani 1 1 d . . . . .
H00Q H 1.179427 0.597670 0.530300 0.094 Uiso 1 1 calc R . . . .
C00R C 0.7270(14) 0.4744(7) 0.2676(11) 0.047(3) Uani 1 1 d . . . . .
H00C H 0.720794 0.511156 0.215145 0.057 Uiso 1 1 calc R . . . .
H00D H 0.696419 0.493134 0.331850 0.057 Uiso 1 1 calc R . . . .
C00S C 0.8879(14) 0.4528(6) 0.2956(10) 0.041(3) Uani 1 1 d . . . . .
C00T C 0.8742(16) 0.3873(7) 0.4742(11) 0.049(3) Uani 1 1 d . . . . .
H00T H 0.816850 0.420896 0.500668 0.059 Uiso 1 1 calc R . . . .
C00U C 1.045(2) 0.5310(8) 0.4403(15) 0.074(5) Uani 1 1 d . . . . .
H00U H 1.017583 0.505568 0.496209 0.089 Uiso 1 1 calc R . . . .
C00V C 1.0349(17) 0.2795(7) 0.3928(11) 0.053(4) Uani 1 1 d . . . . .
H00V H 1.086283 0.244213 0.365016 0.063 Uiso 1 1 calc R . . . .
C00W C 0.5830(18) 0.6355(7) 0.5108(11) 0.058(4) Uani 1 1 d . . . . .
C00X C 0.9183(17) 0.3288(8) 0.5324(11) 0.056(4) Uani 1 1 d . . . . .
C00Y C 1.0263(17) 0.5561(8) 0.2464(12) 0.061(4) Uani 1 1 d . . . . .
H00Y H 0.987205 0.546724 0.174553 0.073 Uiso 1 1 calc R . . . .
C00Z C 0.624(3) 0.6586(7) 0.4090(15) 0.085(6) Uani 1 1 d . . . . .
H00Z H 0.666282 0.630798 0.361918 0.102 Uiso 1 1 calc R . . . .
C010 C 0.6136(15) 0.4195(8) 0.2223(14) 0.059(4) Uani 1 1 d . . . . .
C011 C 0.3773(17) 0.4543(7) 0.6722(14) 0.061(4) Uani 1 1 d . . . . .
H011 H 0.368578 0.478566 0.607858 0.073 Uiso 1 1 calc R . . . .
C012 C 0.9922(19) 0.2756(8) 0.4932(14) 0.066(4) Uani 1 1 d . . . . .
H012 H 1.013970 0.236269 0.534596 0.079 Uiso 1 1 calc R . . . .
C013 C 0.543(2) 0.6467(7) 0.9942(12) 0.067(5) Uani 1 1 d . . . . .
C014 C 0.8739(17) 0.5591(10) 0.7593(13) 0.062(4) Uani 1 1 d . . . . .
C015 C 0.483(2) 0.7048(9) 0.9333(14) 0.085(6) Uani 1 1 d . . . . .
H015 H 0.462790 0.744423 0.969018 0.102 Uiso 1 1 calc R . . . .
C016 C 0.474(2) 0.7411(8) 0.5565(13) 0.069(4) Uani 1 1 d . . . . .
H016 H 0.422258 0.767296 0.599889 0.082 Uiso 1 1 calc R . . . .
C017 C 0.287(2) 0.3641(10) 0.7713(17) 0.089(6) Uani 1 1 d . . . . .
H017 H 0.217838 0.329096 0.775945 0.107 Uiso 1 1 calc R . . . .
C018 C 1.0278(17) 0.3199(9) 0.1417(12) 0.064(4) Uani 1 1 d . . . . .
C019 C 0.448(2) 0.4436(11) 0.1796(19) 0.096(7) Uani 1 1 d . . . . .
H019 H 0.411760 0.449551 0.106364 0.116 Uiso 1 1 calc R . . . .
C01A C 0.279(2) 0.3988(9) 0.6825(17) 0.081(5) Uani 1 1 d . . . . .
H01F H 0.205190 0.386878 0.623610 0.097 Uiso 1 1 calc R . . . .
C01B C 1.0330(17) 0.5361(12) 0.766(2) 0.100(7) Uani 1 1 d . . . . .
H01I H 1.034600 0.486675 0.773757 0.120 Uiso 1 1 calc R . . . .
H01J H 1.064137 0.546513 0.697937 0.120 Uiso 1 1 calc R . . . .
C01C C 0.405(2) 0.3797(10) 0.8641(17) 0.095(6) Uani 1 1 d . . . . .
H01K H 0.411606 0.354972 0.927833 0.114 Uiso 1 1 calc R . . . .
C01D C 1.176(2) 0.6268(8) 0.3817(18) 0.084(6) Uani 1 1 d . . . . .
H01D H 1.239027 0.664252 0.400288 0.101 Uiso 1 1 calc R . . . .
C01E C 1.016(3) 0.2719(9) -0.0662(18) 0.094(6) Uani 1 1 d . . . . .
H01E H 1.025909 0.257326 -0.135014 0.113 Uiso 1 1 calc R . . . .
C01F C 0.503(2) 0.4308(8) 0.8550(14) 0.072(5) Uani 1 1 d . . . . .
H01L H 0.582502 0.439660 0.911517 0.086 Uiso 1 1 calc R . . . .
C01G C 1.088(2) 0.2582(8) 0.1299(16) 0.080(5) Uani 1 1 d . . . . .
H01G H 1.131568 0.231852 0.188900 0.096 Uiso 1 1 calc R . . . .
C01H C 1.083(3) 0.2348(10) 0.0202(19) 0.104(7) Uani 1 1 d . . . . .
H01H H 1.126956 0.192886 0.008538 0.124 Uiso 1 1 calc R . . . .
C01I C 0.518(2) 0.7656(9) 0.4609(16) 0.082(5) Uani 1 1 d . . . . .
H01M H 0.495211 0.810943 0.441864 0.099 Uiso 1 1 calc R . . . .
C01J C 0.592(3) 0.7272(10) 0.3928(15) 0.100(7) Uani 1 1 d . . . . .
H01P H 0.621622 0.748738 0.333888 0.120 Uiso 1 1 calc R . . . .
C01K C 1.133(4) 0.5646(19) 0.964(2) 0.161(12) Uani 1 1 d . . . . .
H01Q H 1.035342 0.547599 0.973553 0.241 Uiso 1 1 calc GR . . . .
H01R H 1.145090 0.610731 0.989791 0.241 Uiso 1 1 calc GR . . . .
H01S H 1.211213 0.536321 1.002974 0.241 Uiso 1 1 calc GR . . . .
C01L C 0.381(2) 0.4250(17) 0.366(2) 0.134(10) Uani 1 1 d . . . . .
H01A H 0.320480 0.384202 0.364786 0.202 Uiso 1 1 calc GR . . . .
H01B H 0.345889 0.458203 0.412590 0.202 Uiso 1 1 calc GR . . . .
H01C H 0.485114 0.414280 0.392792 0.202 Uiso 1 1 calc GR . . . .
C01N C 0.365(3) 0.455(3) 0.251(3) 0.28(3) Uani 1 1 d . . . . .
H01N H 0.283797 0.484367 0.230202 0.331 Uiso 1 1 calc R . . . .
C01O C 1.121(3) 0.6133(11) 0.274(2) 0.107(7) Uani 1 1 d . . . . .
H01O H 1.146668 0.641618 0.220455 0.129 Uiso 1 1 calc R . . . .
C12 C 1.143(3) 0.563(3) 0.849(4) 0.28(3) Uani 1 1 d . . . . .
H12A H 1.157403 0.610222 0.828577 0.341 Uiso 1 1 calc R . . . .
H12B H 1.236409 0.539339 0.843784 0.341 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C00X 1.773(13) . ?
Cl02 C013 1.696(16) . ?
N003 N004 1.426(14) . ?
N003 C00F 1.469(16) . ?
N003 C00L 1.381(17) . ?
N004 C00D 1.318(18) . ?
N004 C00P 1.429(17) . ?
O005 H005 0.8204 . ?
O005 C00G 1.274(16) . ?
O006 C00L 1.244(17) . ?
N007 N008 1.436(13) . ?
N007 C00G 1.312(17) . ?
N007 C00S 1.513(16) . ?
N008 C00M 1.393(16) . ?
N008 C018 1.347(16) . ?
O009 C014 1.200(19) . ?
O00A C010 1.177(17) . ?
C00B H00E 0.9300 . ?
C00B C00I 1.362(19) . ?
C00B C013 1.389(19) . ?
C00C C00F 1.523(17) . ?
C00C C011 1.37(2) . ?
C00C C01F 1.43(2) . ?
C00D C00W 1.31(2) . ?
C00D C016 1.45(2) . ?
C00E C00S 1.523(17) . ?
C00E C00U 1.46(2) . ?
C00E C00Y 1.384(19) . ?
C00F C00H 1.502(18) . ?
C00F C00I 1.507(17) . ?
C00G C00N 1.457(18) . ?
C00H H00F 0.9700 . ?
C00H H00G 0.9700 . ?
C00H C014 1.53(2) . ?
C00I C00P 1.374(17) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.398(19) . ?
C00J C015 1.39(2) . ?
C00K H00A 0.9700 . ?
C00K H00B 0.9700 . ?
C00K C00N 1.43(2) . ?
C00K C01E 1.40(2) . ?
C00L C00W 1.51(2) . ?
C00M C00O 1.366(17) . ?
C00M C00V 1.430(18) . ?
C00N C018 1.39(2) . ?
C00O C00S 1.505(17) . ?
C00O C00T 1.398(17) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.37(2) . ?
C00Q C01D 1.33(3) . ?
C00R H00C 0.9700 . ?
C00R H00D 0.9700 . ?
C00R C00S 1.482(18) . ?
C00R C010 1.52(2) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.378(19) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C012 1.39(2) . ?
C00W C00Z 1.46(2) . ?
C00X C012 1.37(2) . ?
C00Y H00Y 0.9300 . ?
C00Y C01O 1.41(2) . ?
C00Z H00Z 0.9300 . ?
C00Z C01J 1.38(3) . ?
C010 C019 1.56(2) . ?
C011 H011 0.9300 . ?
C011 C01A 1.42(2) . ?
C012 H012 0.9300 . ?
C013 C015 1.42(2) . ?
C014 C01B 1.48(2) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01I 1.41(2) . ?
C017 H017 0.9300 . ?
C017 C01A 1.30(3) . ?
C017 C01C 1.46(3) . ?
C018 C01G 1.34(2) . ?
C019 H019 0.9300 . ?
C019 C01N 1.28(4) . ?
C01A H01F 0.9300 . ?
C01B H01I 0.9700 . ?
C01B H01J 0.9700 . ?
C01B C12 1.40(4) . ?
C01C H01K 0.9300 . ?
C01C C01F 1.35(2) . ?
C01D H01D 0.9300 . ?
C01D C01O 1.38(3) . ?
C01E H01E 0.9300 . ?
C01E C01H 1.36(3) . ?
C01F H01L 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01H 1.45(3) . ?
C01H H01H 0.9300 . ?
C01I H01M 0.9300 . ?
C01I C01J 1.39(3) . ?
C01J H01P 0.9300 . ?
C01K H01Q 0.9600 . ?
C01K H01R 0.9600 . ?
C01K H01S 0.9600 . ?
C01K C12 1.47(5) . ?
C01L H01A 0.9600 . ?
C01L H01B 0.9600 . ?
C01L H01C 0.9600 . ?
C01L C01N 1.55(4) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 N003 C00F 113.6(9) . . ?
C00L N003 N004 108.2(10) . . ?
C00L N003 C00F 134.3(11) . . ?
C00D N004 N003 108.1(10) . . ?
C00D N004 C00P 132.4(11) . . ?
C00P N004 N003 104.0(9) . . ?
C00G O005 H005 109.6 . . ?
N008 N007 C00S 112.1(9) . . ?
C00G N007 N008 109.4(10) . . ?
C00G N007 C00S 134.6(11) . . ?
C00M N008 N007 105.0(9) . . ?
C018 N008 N007 108.0(11) . . ?
C018 N008 C00M 135.5(12) . . ?
C00I C00B H00E 120.1 . . ?
C00I C00B C013 119.8(12) . . ?
C013 C00B H00E 120.1 . . ?
C011 C00C C00F 122.2(12) . . ?
C011 C00C C01F 119.6(13) . . ?
C01F C00C C00F 118.2(12) . . ?
N004 C00D C016 126.9(14) . . ?
C00W C00D N004 112.2(12) . . ?
C00W C00D C016 120.5(15) . . ?
C00U C00E C00S 121.0(12) . . ?
C00Y C00E C00S 118.7(11) . . ?
C00Y C00E C00U 120.1(12) . . ?
N003 C00F C00C 110.3(10) . . ?
N003 C00F C00H 110.4(10) . . ?
N003 C00F C00I 99.7(9) . . ?
C00H C00F C00C 109.1(10) . . ?
C00H C00F C00I 114.7(11) . . ?
C00I C00F C00C 112.3(10) . . ?
O005 C00G N007 124.0(12) . . ?
O005 C00G C00N 128.6(12) . . ?
N007 C00G C00N 107.4(12) . . ?
C00F C00H H00F 108.4 . . ?
C00F C00H H00G 108.4 . . ?
C00F C00H C014 115.5(11) . . ?
H00F C00H H00G 107.5 . . ?
C014 C00H H00F 108.4 . . ?
C014 C00H H00G 108.4 . . ?
C00B C00I C00F 128.9(12) . . ?
C00B C00I C00P 120.5(12) . . ?
C00P C00I C00F 110.7(12) . . ?
C00P C00J H00J 121.8 . . ?
C015 C00J H00J 121.7 . . ?
C015 C00J C00P 116.5(14) . . ?
H00A C00K H00B 107.7 . . ?
C00N C00K H00A 108.7 . . ?
C00N C00K H00B 108.9 . . ?
C01E C00K H00A 108.7 . . ?
C01E C00K H00B 108.9 . . ?
C01E C00K C00N 113.8(17) . . ?
N003 C00L C00W 103.5(12) . . ?
O006 C00L N003 123.5(12) . . ?
O006 C00L C00W 132.7(14) . . ?
N008 C00M C00V 125.4(11) . . ?
C00O C00M N008 111.1(11) . . ?
C00O C00M C00V 123.4(11) . . ?
C00G C00N C00K 130.3(13) . . ?
C018 C00N C00G 106.7(11) . . ?
C018 C00N C00K 123.0(12) . . ?
C00M C00O C00S 112.6(11) . . ?
C00M C00O C00T 119.4(12) . . ?
C00T C00O C00S 127.9(11) . . ?
C00I C00P N004 111.1(11) . . ?
C00I C00P C00J 122.5(13) . . ?
C00J C00P N004 126.2(12) . . ?
C00U C00Q H00Q 118.0 . . ?
C01D C00Q H00Q 117.9 . . ?
C01D C00Q C00U 124.0(18) . . ?
H00C C00R H00D 107.3 . . ?
C00S C00R H00C 108.2 . . ?
C00S C00R H00D 108.2 . . ?
C00S C00R C010 116.5(11) . . ?
C010 C00R H00C 108.2 . . ?
C010 C00R H00D 108.2 . . ?
N007 C00S C00E 107.0(10) . . ?
C00O C00S N007 97.4(9) . . ?
C00O C00S C00E 113.0(10) . . ?
C00R C00S N007 111.2(10) . . ?
C00R C00S C00E 111.2(10) . . ?
C00R C00S C00O 115.8(11) . . ?
C00O C00T H00T 121.3 . . ?
C00O C00T C00X 117.4(12) . . ?
C00X C00T H00T 121.4 . . ?
C00E C00U H00U 122.1 . . ?
C00Q C00U C00E 115.9(15) . . ?
C00Q C00U H00U 122.0 . . ?
C00M C00V H00V 122.3 . . ?
C012 C00V C00M 115.3(13) . . ?
C012 C00V H00V 122.4 . . ?
C00D C00W C00L 107.3(13) . . ?
C00D C00W C00Z 128.2(14) . . ?
C00Z C00W C00L 124.4(14) . . ?
C00T C00X Cl01 118.3(11) . . ?
C012 C00X Cl01 118.2(11) . . ?
C012 C00X C00T 123.3(13) . . ?
C00E C00Y H00Y 120.2 . . ?
C00E C00Y C01O 119.6(15) . . ?
C01O C00Y H00Y 120.1 . . ?
C00W C00Z H00Z 124.6 . . ?
C01J C00Z C00W 110.6(16) . . ?
C01J C00Z H00Z 124.8 . . ?
O00A C010 C00R 122.1(13) . . ?
O00A C010 C019 120.9(15) . . ?
C00R C010 C019 116.8(14) . . ?
C00C C011 H011 120.6 . . ?
C00C C011 C01A 118.7(16) . . ?
C01A C011 H011 120.7 . . ?
C00V C012 H012 119.5 . . ?
C00X C012 C00V 120.9(13) . . ?
C00X C012 H012 119.6 . . ?
C00B C013 Cl02 122.9(12) . . ?
C00B C013 C015 119.2(13) . . ?
C015 C013 Cl02 117.7(10) . . ?
O009 C014 C00H 122.8(14) . . ?
O009 C014 C01B 118.6(17) . . ?
C01B C014 C00H 118.5(16) . . ?
C00J C015 C013 121.0(14) . . ?
C00J C015 H015 119.5 . . ?
C013 C015 H015 119.5 . . ?
C00D C016 H016 123.7 . . ?
C01I C016 C00D 112.5(16) . . ?
C01I C016 H016 123.8 . . ?
C01A C017 H017 119.9 . . ?
C01A C017 C01C 120.3(17) . . ?
C01C C017 H017 119.8 . . ?
N008 C018 C00N 108.5(12) . . ?
C01G C018 N008 129.9(16) . . ?
C01G C018 C00N 121.6(14) . . ?
C010 C019 H019 121.9 . . ?
C01N C019 C010 116(2) . . ?
C01N C019 H019 121.8 . . ?
C011 C01A H01F 118.8 . . ?
C017 C01A C011 122.3(17) . . ?
C017 C01A H01F 118.9 . . ?
C014 C01B H01I 107.8 . . ?
C014 C01B H01J 107.8 . . ?
H01I C01B H01J 107.1 . . ?
C12 C01B C014 118(2) . . ?
C12 C01B H01I 107.9 . . ?
C12 C01B H01J 107.8 . . ?
C017 C01C H01K 120.7 . . ?
C01F C01C C017 118.5(17) . . ?
C01F C01C H01K 120.8 . . ?
C00Q C01D H01D 119.4 . . ?
C00Q C01D C01O 121.1(17) . . ?
C01O C01D H01D 119.5 . . ?
C00K C01E H01E 118.9 . . ?
C01H C01E C00K 122.1(19) . . ?
C01H C01E H01E 119.0 . . ?
C00C C01F H01L 119.8 . . ?
C01C C01F C00C 120.5(17) . . ?
C01C C01F H01L 119.7 . . ?
C018 C01G H01G 121.9 . . ?
C018 C01G C01H 116.2(17) . . ?
C01H C01G H01G 121.8 . . ?
C01E C01H C01G 122.2(17) . . ?
C01E C01H H01H 118.8 . . ?
C01G C01H H01H 119.0 . . ?
C016 C01I H01M 117.5 . . ?
C01J C01I C016 125.0(16) . . ?
C01J C01I H01M 117.5 . . ?
C00Z C01J C01I 122.9(17) . . ?
C00Z C01J H01P 118.5 . . ?
C01I C01J H01P 118.6 . . ?
H01Q C01K H01R 109.5 . . ?
H01Q C01K H01S 109.5 . . ?
H01R C01K H01S 109.5 . . ?
C12 C01K H01Q 109.2 . . ?
C12 C01K H01R 109.5 . . ?
C12 C01K H01S 109.7 . . ?
H01A C01L H01B 109.5 . . ?
H01A C01L H01C 109.5 . . ?
H01B C01L H01C 109.5 . . ?
C01N C01L H01A 108.7 . . ?
C01N C01L H01B 110.0 . . ?
C01N C01L H01C 109.7 . . ?
C019 C01N C01L 129(3) . . ?
C019 C01N H01N 115.5 . . ?
C01L C01N H01N 115.7 . . ?
C00Y C01O H01O 120.5 . . ?
C01D C01O C00Y 119.1(18) . . ?
C01D C01O H01O 120.4 . . ?
C01B C12 C01K 126(4) . . ?
C01B C12 H12A 106.1 . . ?
C01B C12 H12B 105.8 . . ?
C01K C12 H12A 105.9 . . ?
C01K C12 H12B 105.7 . . ?
H12A C12 H12B 106.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
