# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2287666'
loop_
_audit_author_name
_audit_author_address
'Yanjun Ding'
;Anhui University
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 N8 O6'
_chemical_formula_sum            'C36 H42 N8 O6'
_chemical_formula_weight         682.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.6491(8)
_cell_length_b                   16.3995(7)
_cell_length_c                   15.8476(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.302(5)
_cell_angle_gamma                90
_cell_volume                     3465.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10543
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.44
_cell_measurement_theta_min      3.89
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13127
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         3.887
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      '681 frames, detector distance = 40 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4231
_reflns_number_total             5729
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      0.952
_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)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1075
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B),
 C15(H15A,H15B), C17(H17A,H17B), C23(H23A,H23B), C29(H29A,H29B), C31(H31A,H31B),
  C33(H33A,H33B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C12(H12), C14(H14), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C34(H34), C36(H36)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4), O5(H5), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49713(9) 0.69940(7) 0.43687(7) 0.0277(3) Uani 1 1 d . . . . .
H1 H 0.512983 0.687020 0.390113 0.042 Uiso 1 1 calc R U . . .
O2 O 0.89811(9) 0.84539(9) 0.53733(8) 0.0358(3) Uani 1 1 d . . . . .
H2 H 0.880099 0.849675 0.483427 0.054 Uiso 1 1 calc R U . . .
O3 O 0.56575(9) 0.81761(8) 0.68315(8) 0.0313(3) Uani 1 1 d . . . . .
H3 H 0.583987 0.812571 0.736966 0.047 Uiso 1 1 calc R U . . .
O4 O 0.64558(9) 0.46803(7) 0.68474(7) 0.0278(3) Uani 1 1 d . . . . .
H4 H 0.626736 0.478277 0.730732 0.042 Uiso 1 1 calc R U . . .
O5 O 0.96940(10) 0.69134(8) 0.77685(8) 0.0324(3) Uani 1 1 d . . . . .
H5 H 0.954665 0.671664 0.821490 0.049 Uiso 1 1 calc R U . . .
O6 O 0.85099(10) 0.48116(8) 0.50115(8) 0.0312(3) Uani 1 1 d . . . . .
H6 H 0.864712 0.501397 0.456371 0.047 Uiso 1 1 calc R U . . .
N1 N 0.58641(10) 0.61726(9) 0.33337(9) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.76409(10) 0.69244(9) 0.27319(9) 0.0254(3) Uani 1 1 d . . . . .
N3 N 0.91154(11) 0.59323(10) 0.40527(10) 0.0284(4) Uani 1 1 d . . . . .
N4 N 0.70729(11) 0.63820(9) 0.93314(9) 0.0238(3) Uani 1 1 d . . . . .
N5 N 0.89356(11) 0.58611(9) 0.86941(9) 0.0269(3) Uani 1 1 d . . . . .
N6 N 0.69106(11) 0.79905(9) 0.83164(9) 0.0255(3) Uani 1 1 d . . . . .
N7 N 0.77274(12) 0.84385(10) 0.38622(9) 0.0313(4) Uani 1 1 d . . . . .
N8 N 0.56274(11) 0.55241(10) 0.79127(9) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.74576(13) 0.81815(10) 0.69933(11) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.93052(13) 0.62507(13) 0.32499(12) 0.0333(5) Uani 1 1 d . . . . .
H2A H 0.978754 0.588990 0.304500 0.040 Uiso 1 1 calc R U . . .
H2B H 0.961458 0.679751 0.335504 0.040 Uiso 1 1 calc R U . . .
C3 C 0.70114(14) 0.83758(11) 0.42643(12) 0.0283(4) Uani 1 1 d . . . . .
H3A H 0.634246 0.834685 0.393760 0.034 Uiso 1 1 calc R U . . .
C4 C 0.53467(12) 0.64285(11) 0.49783(11) 0.0220(4) Uani 1 1 d . . . . .
C5 C 0.93969(13) 0.63903(11) 0.70949(11) 0.0251(4) Uani 1 1 d . . . . .
C6 C 0.87963(12) 0.53348(11) 0.56826(11) 0.0242(4) Uani 1 1 d . . . . .
C7 C 0.63953(14) 0.57190(11) 0.94475(11) 0.0278(4) Uani 1 1 d . . . . .
H7A H 0.622506 0.577765 1.002133 0.033 Uiso 1 1 calc R U . . .
H7B H 0.675107 0.519354 0.944271 0.033 Uiso 1 1 calc R U . . .
C8 C 0.89119(12) 0.56468(11) 0.71972(11) 0.0231(4) Uani 1 1 d . . . . .
C9 C 0.61129(13) 0.60296(12) 0.25020(11) 0.0262(4) Uani 1 1 d . . . . .
H9A H 0.549252 0.590976 0.206818 0.031 Uiso 1 1 calc R U . . .
H9B H 0.655918 0.554892 0.254112 0.031 Uiso 1 1 calc R U . . .
C10 C 0.60962(12) 0.52569(10) 0.62515(11) 0.0218(4) Uani 1 1 d . . . . .
C11 C 0.66859(14) 0.71676(11) 0.95607(11) 0.0277(4) Uani 1 1 d . . . . .
H11A H 0.678197 0.719597 1.019713 0.033 Uiso 1 1 calc R U . . .
H11B H 0.595558 0.718709 0.931639 0.033 Uiso 1 1 calc R U . . .
C12 C 0.62895(12) 0.51924(10) 0.54329(11) 0.0217(4) Uani 1 1 d . . . . .
H12 H 0.667292 0.474406 0.530332 0.026 Uiso 1 1 calc R U . . .
C13 C 0.80821(14) 0.62346(12) 0.98560(11) 0.0289(4) Uani 1 1 d . . . . .
H13A H 0.802138 0.606649 1.044269 0.035 Uiso 1 1 calc R U . . .
H13B H 0.846368 0.675221 0.991156 0.035 Uiso 1 1 calc R U . . .
C14 C 0.61717(12) 0.56712(11) 0.39477(11) 0.0223(4) Uani 1 1 d . . . . .
H14 H 0.656799 0.521959 0.384787 0.027 Uiso 1 1 calc R U . . .
C15 C 0.83565(13) 0.63141(13) 0.25555(11) 0.0309(4) Uani 1 1 d . . . . .
H15A H 0.854100 0.645058 0.200096 0.037 Uiso 1 1 calc R U . . .
H15B H 0.802264 0.577499 0.248703 0.037 Uiso 1 1 calc R U . . .
C16 C 0.59380(12) 0.57658(10) 0.47938(10) 0.0210(4) Uani 1 1 d . . . . .
C17 C 0.74688(16) 0.84425(12) 0.29204(12) 0.0349(5) Uani 1 1 d . . . . .
H17A H 0.768098 0.896610 0.270485 0.042 Uiso 1 1 calc R U . . .
H17B H 0.673243 0.839599 0.272231 0.042 Uiso 1 1 calc R U . . .
C18 C 0.71798(13) 0.83470(10) 0.51977(11) 0.0252(4) Uani 1 1 d . . . . .
C19 C 0.76299(13) 0.80650(10) 0.79221(11) 0.0241(4) Uani 1 1 d . . . . .
H19 H 0.830010 0.804360 0.824694 0.029 Uiso 1 1 calc R U . . .
C20 C 0.55336(12) 0.59296(11) 0.64430(11) 0.0222(4) Uani 1 1 d . . . . .
C21 C 0.82771(13) 0.82744(11) 0.66023(11) 0.0261(4) Uani 1 1 d . . . . .
H21 H 0.893510 0.827806 0.695271 0.031 Uiso 1 1 calc R U . . .
C22 C 0.51624(12) 0.64970(11) 0.57964(11) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.477260 0.694185 0.592450 0.028 Uiso 1 1 calc R U . . .
C23 C 0.66327(13) 0.67688(12) 0.22115(11) 0.0269(4) Uani 1 1 d . . . . .
H23A H 0.668158 0.668848 0.160267 0.032 Uiso 1 1 calc R U . . .
H23B H 0.621186 0.725667 0.223404 0.032 Uiso 1 1 calc R U . . .
C24 C 0.53553(12) 0.60403(11) 0.73080(11) 0.0251(4) Uani 1 1 d . . . . .
H24 H 0.502001 0.652042 0.742772 0.030 Uiso 1 1 calc R U . . .
C25 C 0.63548(13) 0.82859(11) 0.55917(11) 0.0262(4) Uani 1 1 d . . . . .
H25 H 0.569623 0.829374 0.524253 0.031 Uiso 1 1 calc R U . . .
C26 C 0.93892(13) 0.63537(12) 0.47361(12) 0.0287(4) Uani 1 1 d . . . . .
H26 H 0.970018 0.686602 0.469422 0.034 Uiso 1 1 calc R U . . .
C27 C 0.95504(13) 0.66001(11) 0.62894(11) 0.0272(4) Uani 1 1 d . . . . .
H27 H 0.986810 0.710344 0.621893 0.033 Uiso 1 1 calc R U . . .
C28 C 0.64798(13) 0.82145(10) 0.64754(11) 0.0235(4) Uani 1 1 d . . . . .
C29 C 0.54273(14) 0.56919(12) 0.87610(11) 0.0307(4) Uani 1 1 d . . . . .
H29A H 0.498301 0.526294 0.891063 0.037 Uiso 1 1 calc R U . . .
H29B H 0.507583 0.622127 0.874792 0.037 Uiso 1 1 calc R U . . .
C30 C 0.81542(13) 0.83607(11) 0.57230(11) 0.0267(4) Uani 1 1 d . . . . .
C31 C 0.86724(14) 0.55873(12) 0.94901(11) 0.0309(4) Uani 1 1 d . . . . .
H31A H 0.929206 0.545764 0.992058 0.037 Uiso 1 1 calc R U . . .
H31B H 0.826677 0.508318 0.937606 0.037 Uiso 1 1 calc R U . . .
C32 C 0.92498(12) 0.60900(11) 0.55762(11) 0.0246(4) Uani 1 1 d . . . . .
C33 C 0.71671(15) 0.79133(11) 0.92531(11) 0.0283(4) Uani 1 1 d . . . . .
H33A H 0.694200 0.840744 0.951650 0.034 Uiso 1 1 calc R U . . .
H33B H 0.790467 0.787460 0.944709 0.034 Uiso 1 1 calc R U . . .
C34 C 0.86312(13) 0.51275(11) 0.64855(11) 0.0255(4) Uani 1 1 d . . . . .
H34 H 0.832031 0.462114 0.655639 0.031 Uiso 1 1 calc R U . . .
C35 C 0.79761(15) 0.77383(13) 0.25480(12) 0.0340(5) Uani 1 1 d . . . . .
H35A H 0.785792 0.780715 0.191370 0.041 Uiso 1 1 calc R U . . .
H35B H 0.870834 0.777495 0.277817 0.041 Uiso 1 1 calc R U . . .
C36 C 0.86868(13) 0.54182(11) 0.80220(11) 0.0260(4) Uani 1 1 d . . . . .
H36 H 0.834201 0.492098 0.806108 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C4 1.358(2) . ?
O2 H2 0.8400 . ?
O2 C30 1.368(2) . ?
O3 H3 0.8400 . ?
O3 C28 1.361(2) . ?
O4 H4 0.8400 . ?
O4 C10 1.352(2) . ?
O5 H5 0.8400 . ?
O5 C5 1.362(2) . ?
O6 H6 0.8400 . ?
O6 C6 1.357(2) . ?
N1 C9 1.449(2) . ?
N1 C14 1.275(2) . ?
N2 C15 1.466(2) . ?
N2 C23 1.468(2) . ?
N2 C35 1.460(2) . ?
N3 C2 1.449(2) . ?
N3 C26 1.272(2) . ?
N4 C7 1.464(2) . ?
N4 C11 1.467(2) . ?
N4 C13 1.469(2) . ?
N5 C31 1.454(2) . ?
N5 C36 1.274(2) . ?
N6 C19 1.277(2) . ?
N6 C33 1.456(2) . ?
N7 C3 1.280(2) . ?
N7 C17 1.459(2) . ?
N8 C24 1.273(2) . ?
N8 C29 1.454(2) . ?
C1 C19 1.453(2) . ?
C1 C21 1.398(2) . ?
C1 C28 1.411(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C15 1.514(3) . ?
C3 H3A 0.9500 . ?
C3 C18 1.449(2) . ?
C4 C16 1.421(2) . ?
C4 C22 1.377(2) . ?
C5 C8 1.413(3) . ?
C5 C27 1.380(3) . ?
C6 C32 1.411(3) . ?
C6 C34 1.381(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C29 1.523(3) . ?
C8 C34 1.400(2) . ?
C8 C36 1.454(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C23 1.525(3) . ?
C10 C12 1.382(2) . ?
C10 C20 1.414(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C33 1.517(3) . ?
C12 H12 0.9500 . ?
C12 C16 1.390(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C31 1.520(3) . ?
C14 H14 0.9500 . ?
C14 C16 1.451(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C35 1.528(3) . ?
C18 C25 1.403(2) . ?
C18 C30 1.411(3) . ?
C19 H19 0.9500 . ?
C20 C22 1.397(2) . ?
C20 C24 1.454(2) . ?
C21 H21 0.9500 . ?
C21 C30 1.375(2) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C28 1.379(2) . ?
C26 H26 0.9500 . ?
C26 C32 1.450(2) . ?
C27 H27 0.9500 . ?
C27 C32 1.396(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 H1 109.5 . . ?
C30 O2 H2 109.5 . . ?
C28 O3 H3 109.5 . . ?
C10 O4 H4 109.5 . . ?
C5 O5 H5 109.5 . . ?
C6 O6 H6 109.5 . . ?
C14 N1 C9 119.15(15) . . ?
C15 N2 C23 110.92(14) . . ?
C35 N2 C15 109.63(14) . . ?
C35 N2 C23 110.05(14) . . ?
C26 N3 C2 118.48(17) . . ?
C7 N4 C11 110.52(14) . . ?
C7 N4 C13 110.35(14) . . ?
C11 N4 C13 110.36(14) . . ?
C36 N5 C31 118.56(16) . . ?
C19 N6 C33 117.66(16) . . ?
C3 N7 C17 117.77(17) . . ?
C24 N8 C29 119.21(16) . . ?
C21 C1 C19 119.43(16) . . ?
C21 C1 C28 119.01(16) . . ?
C28 C1 C19 121.55(15) . . ?
N3 C2 H2A 109.2 . . ?
N3 C2 H2B 109.2 . . ?
N3 C2 C15 112.20(14) . . ?
H2A C2 H2B 107.9 . . ?
C15 C2 H2A 109.2 . . ?
C15 C2 H2B 109.2 . . ?
N7 C3 H3A 118.7 . . ?
N7 C3 C18 122.64(18) . . ?
C18 C3 H3A 118.7 . . ?
O1 C4 C16 121.38(15) . . ?
O1 C4 C22 119.81(15) . . ?
C22 C4 C16 118.82(15) . . ?
O5 C5 C8 121.47(15) . . ?
O5 C5 C27 119.28(16) . . ?
C27 C5 C8 119.23(16) . . ?
O6 C6 C32 121.45(15) . . ?
O6 C6 C34 119.33(16) . . ?
C34 C6 C32 119.22(16) . . ?
N4 C7 H7A 108.7 . . ?
N4 C7 H7B 108.7 . . ?
N4 C7 C29 114.02(15) . . ?
H7A C7 H7B 107.6 . . ?
C29 C7 H7A 108.7 . . ?
C29 C7 H7B 108.7 . . ?
C5 C8 C36 121.29(16) . . ?
C34 C8 C5 119.14(16) . . ?
C34 C8 C36 119.56(16) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
N1 C9 C23 111.12(15) . . ?
H9A C9 H9B 108.0 . . ?
C23 C9 H9A 109.4 . . ?
C23 C9 H9B 109.4 . . ?
O4 C10 C12 119.24(15) . . ?
O4 C10 C20 121.92(15) . . ?
C12 C10 C20 118.84(15) . . ?
N4 C11 H11A 108.5 . . ?
N4 C11 H11B 108.5 . . ?
N4 C11 C33 115.14(14) . . ?
H11A C11 H11B 107.5 . . ?
C33 C11 H11A 108.5 . . ?
C33 C11 H11B 108.5 . . ?
C10 C12 H12 119.1 . . ?
C10 C12 C16 121.79(16) . . ?
C16 C12 H12 119.1 . . ?
N4 C13 H13A 108.7 . . ?
N4 C13 H13B 108.7 . . ?
N4 C13 C31 114.09(15) . . ?
H13A C13 H13B 107.6 . . ?
C31 C13 H13A 108.7 . . ?
C31 C13 H13B 108.7 . . ?
N1 C14 H14 118.8 . . ?
N1 C14 C16 122.33(16) . . ?
C16 C14 H14 118.8 . . ?
N2 C15 C2 114.19(15) . . ?
N2 C15 H15A 108.7 . . ?
N2 C15 H15B 108.7 . . ?
C2 C15 H15A 108.7 . . ?
C2 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C4 C16 C14 121.22(15) . . ?
C12 C16 C4 119.37(15) . . ?
C12 C16 C14 119.41(15) . . ?
N7 C17 H17A 109.4 . . ?
N7 C17 H17B 109.4 . . ?
N7 C17 C35 111.16(16) . . ?
H17A C17 H17B 108.0 . . ?
C35 C17 H17A 109.4 . . ?
C35 C17 H17B 109.4 . . ?
C25 C18 C3 119.28(16) . . ?
C25 C18 C30 118.93(16) . . ?
C30 C18 C3 121.77(16) . . ?
N6 C19 C1 122.21(16) . . ?
N6 C19 H19 118.9 . . ?
C1 C19 H19 118.9 . . ?
C10 C20 C24 120.50(15) . . ?
C22 C20 C10 119.41(15) . . ?
C22 C20 C24 120.07(16) . . ?
C1 C21 H21 119.2 . . ?
C30 C21 C1 121.61(17) . . ?
C30 C21 H21 119.2 . . ?
C4 C22 C20 121.73(16) . . ?
C4 C22 H22 119.1 . . ?
C20 C22 H22 119.1 . . ?
N2 C23 C9 114.17(15) . . ?
N2 C23 H23A 108.7 . . ?
N2 C23 H23B 108.7 . . ?
C9 C23 H23A 108.7 . . ?
C9 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N8 C24 C20 123.10(17) . . ?
N8 C24 H24 118.4 . . ?
C20 C24 H24 118.4 . . ?
C18 C25 H25 119.3 . . ?
C28 C25 C18 121.38(17) . . ?
C28 C25 H25 119.3 . . ?
N3 C26 H26 118.4 . . ?
N3 C26 C32 123.19(18) . . ?
C32 C26 H26 118.4 . . ?
C5 C27 H27 119.2 . . ?
C5 C27 C32 121.54(17) . . ?
C32 C27 H27 119.2 . . ?
O3 C28 C1 121.23(15) . . ?
O3 C28 C25 119.37(16) . . ?
C25 C28 C1 119.40(15) . . ?
N8 C29 C7 111.15(15) . . ?
N8 C29 H29A 109.4 . . ?
N8 C29 H29B 109.4 . . ?
C7 C29 H29A 109.4 . . ?
C7 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
O2 C30 C18 121.22(16) . . ?
O2 C30 C21 119.28(16) . . ?
C21 C30 C18 119.50(16) . . ?
N5 C31 C13 111.36(15) . . ?
N5 C31 H31A 109.4 . . ?
N5 C31 H31B 109.4 . . ?
C13 C31 H31A 109.4 . . ?
C13 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C6 C32 C26 121.21(16) . . ?
C27 C32 C6 119.35(16) . . ?
C27 C32 C26 119.42(17) . . ?
N6 C33 C11 111.79(15) . . ?
N6 C33 H33A 109.3 . . ?
N6 C33 H33B 109.3 . . ?
C11 C33 H33A 109.3 . . ?
C11 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C6 C34 C8 121.47(17) . . ?
C6 C34 H34 119.3 . . ?
C8 C34 H34 119.3 . . ?
N2 C35 C17 115.25(15) . . ?
N2 C35 H35A 108.5 . . ?
N2 C35 H35B 108.5 . . ?
C17 C35 H35A 108.5 . . ?
C17 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
N5 C36 C8 122.33(17) . . ?
N5 C36 H36 118.8 . . ?
C8 C36 H36 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C4 C16 C12 -178.71(15) . . . . ?
O1 C4 C16 C14 0.6(2) . . . . ?
O1 C4 C22 C20 180.00(15) . . . . ?
O4 C10 C12 C16 179.90(15) . . . . ?
O4 C10 C20 C22 -178.61(15) . . . . ?
O4 C10 C20 C24 2.4(2) . . . . ?
O5 C5 C8 C34 -179.36(15) . . . . ?
O5 C5 C8 C36 1.6(3) . . . . ?
O5 C5 C27 C32 -179.27(16) . . . . ?
O6 C6 C32 C26 2.7(3) . . . . ?
O6 C6 C32 C27 -178.67(15) . . . . ?
O6 C6 C34 C8 -179.92(15) . . . . ?
N1 C9 C23 N2 68.39(19) . . . . ?
N1 C14 C16 C4 0.1(2) . . . . ?
N1 C14 C16 C12 179.41(16) . . . . ?
N3 C2 C15 N2 67.2(2) . . . . ?
N3 C26 C32 C6 0.2(3) . . . . ?
N3 C26 C32 C27 -178.42(17) . . . . ?
N4 C7 C29 N8 64.2(2) . . . . ?
N4 C11 C33 N6 68.2(2) . . . . ?
N4 C13 C31 N5 68.2(2) . . . . ?
N7 C3 C18 C25 179.37(18) . . . . ?
N7 C3 C18 C30 -2.1(3) . . . . ?
N7 C17 C35 N2 65.9(2) . . . . ?
C1 C21 C30 O2 179.67(17) . . . . ?
C1 C21 C30 C18 -0.7(3) . . . . ?
C2 N3 C26 C32 -179.14(15) . . . . ?
C3 N7 C17 C35 -120.63(19) . . . . ?
C3 C18 C25 C28 176.63(16) . . . . ?
C3 C18 C30 O2 4.2(3) . . . . ?
C3 C18 C30 C21 -175.45(16) . . . . ?
C5 C8 C34 C6 -1.6(3) . . . . ?
C5 C8 C36 N5 -1.9(3) . . . . ?
C5 C27 C32 C6 -1.3(3) . . . . ?
C5 C27 C32 C26 177.38(16) . . . . ?
C7 N4 C11 C33 -164.88(15) . . . . ?
C7 N4 C13 C31 75.64(18) . . . . ?
C8 C5 C27 C32 -0.9(3) . . . . ?
C9 N1 C14 C16 -178.89(14) . . . . ?
C10 C12 C16 C4 -1.3(2) . . . . ?
C10 C12 C16 C14 179.43(15) . . . . ?
C10 C20 C22 C4 -1.3(3) . . . . ?
C10 C20 C24 N8 -4.9(3) . . . . ?
C11 N4 C7 C29 73.47(18) . . . . ?
C11 N4 C13 C31 -161.91(15) . . . . ?
C12 C10 C20 C22 1.9(2) . . . . ?
C12 C10 C20 C24 -177.04(15) . . . . ?
C13 N4 C7 C29 -164.18(15) . . . . ?
C13 N4 C11 C33 72.78(19) . . . . ?
C14 N1 C9 C23 -125.16(17) . . . . ?
C15 N2 C23 C9 72.27(18) . . . . ?
C15 N2 C35 C17 -164.54(16) . . . . ?
C16 C4 C22 C20 -0.6(2) . . . . ?
C17 N7 C3 C18 178.60(16) . . . . ?
C18 C25 C28 O3 178.47(16) . . . . ?
C18 C25 C28 C1 -1.6(3) . . . . ?
C19 N6 C33 C11 -126.81(17) . . . . ?
C19 C1 C21 C30 177.93(16) . . . . ?
C19 C1 C28 O3 3.1(3) . . . . ?
C19 C1 C28 C25 -176.83(16) . . . . ?
C20 C10 C12 C16 -0.6(2) . . . . ?
C21 C1 C19 N6 178.80(17) . . . . ?
C21 C1 C28 O3 -176.04(16) . . . . ?
C21 C1 C28 C25 4.0(2) . . . . ?
C22 C4 C16 C12 1.9(2) . . . . ?
C22 C4 C16 C14 -178.86(15) . . . . ?
C22 C20 C24 N8 176.19(17) . . . . ?
C23 N2 C15 C2 -160.75(15) . . . . ?
C23 N2 C35 C17 73.20(19) . . . . ?
C24 N8 C29 C7 -120.38(18) . . . . ?
C24 C20 C22 C4 177.63(15) . . . . ?
C25 C18 C30 O2 -177.23(16) . . . . ?
C25 C18 C30 C21 3.1(3) . . . . ?
C26 N3 C2 C15 -123.75(19) . . . . ?
C27 C5 C8 C34 2.3(2) . . . . ?
C27 C5 C8 C36 -176.80(16) . . . . ?
C28 C1 C19 N6 -0.3(3) . . . . ?
C28 C1 C21 C30 -2.9(3) . . . . ?
C29 N8 C24 C20 179.25(15) . . . . ?
C30 C18 C25 C28 -2.0(3) . . . . ?
C31 N5 C36 C8 179.51(15) . . . . ?
C32 C6 C34 C8 -0.6(2) . . . . ?
C33 N6 C19 C1 -177.28(15) . . . . ?
C34 C6 C32 C26 -176.65(15) . . . . ?
C34 C6 C32 C27 2.0(2) . . . . ?
C34 C8 C36 N5 179.06(16) . . . . ?
C35 N2 C15 C2 77.52(19) . . . . ?
C35 N2 C23 C9 -166.24(15) . . . . ?
C36 N5 C31 C13 -125.44(18) . . . . ?
C36 C8 C34 C6 177.52(15) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2287717'
loop_
_audit_author_name
_audit_author_address
'Yanjun Ding'
;Anhui University
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C36 H42 N8 O6'
_chemical_formula_sum            'C38 H44 Cl6 N8 O6'
_chemical_formula_weight         921.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.4758(8)
_cell_length_b                   14.6068(9)
_cell_length_c                   19.2419(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.749(4)
_cell_angle_gamma                90
_cell_volume                     4205.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.90
_cell_measurement_theta_min      3.94
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.488
_exptl_absorpt_coefficient_mu    4.194
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7589
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        64.991
_diffrn_reflns_theta_max         64.990
_diffrn_reflns_theta_min         3.944
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      '691 frames, detector distance = 40 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2959
_reflns_number_total             3458
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00045(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.101
_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)+(0.1225P)²+2.4611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1720
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00J(H00C,H00F), C00K(H00G,H00J), C00L(H00K,H00L), C00M(H00M,
 H00N), C00S(H00O,H00P)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I), C00Q(H00Q), C00R(H00R)
2.d Idealised tetrahedral OH refined as rotating group:
 O004(H004), O005(H005), O006(H006)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl00 Cl 0.67974(6) 0.83116(6) 0.66774(5) 0.0364(3) Uani 1 1 d . . . . .
Cl1 Cl 0.67283(6) 0.94930(5) 0.54439(5) 0.0373(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64436(7) 0.75377(6) 0.51955(5) 0.0417(3) Uani 1 1 d . . . . .
O004 O 0.68876(14) 0.32077(14) 0.67272(11) 0.0244(5) Uani 1 1 d . . . . .
H004 H 0.734267 0.338681 0.710683 0.037 Uiso 1 1 calc R U . . .
O005 O 0.60539(13) 0.56827(13) 0.43491(11) 0.0226(5) Uani 1 1 d . . . . .
H005 H 0.561766 0.549238 0.395900 0.034 Uiso 1 1 calc R U . . .
O006 O 0.93380(13) 0.17216(16) 0.55043(12) 0.0261(5) Uani 1 1 d . . . . .
H006 H 0.957994 0.177336 0.598296 0.039 Uiso 1 1 calc R U . . .
N007 N 0.82904(15) 0.42259(16) 0.74897(14) 0.0192(5) Uani 1 1 d . . . . .
N008 N 0.48507(14) 0.35400(15) 0.22030(13) 0.0160(5) Uani 1 1 d . . . . .
N009 N 0.47510(15) 0.45898(16) 0.35339(14) 0.0192(5) Uani 1 1 d . . . . .
N00A N 0.55480(16) 0.17961(15) 0.31195(14) 0.0199(5) Uani 1 1 d . . . . .
C00B C 0.72338(17) 0.45908(19) 0.62154(16) 0.0170(6) Uani 1 1 d . . . . .
C00C C 0.66888(18) 0.38167(18) 0.61426(15) 0.0169(6) Uani 1 1 d . . . . .
C00D C 0.49672(18) 0.40781(18) 0.41181(16) 0.0187(6) Uani 1 1 d . . . . .
H00D H 0.462138 0.354517 0.408252 0.022 Uiso 1 1 calc R U . . .
C00E C 0.59488(18) 0.36740(19) 0.54588(17) 0.0206(6) Uani 1 1 d . . . . .
H00E H 0.558274 0.315298 0.540717 0.025 Uiso 1 1 calc R U . . .
C00F C 0.57272(18) 0.42776(18) 0.48426(17) 0.0178(6) Uani 1 1 d . . . . .
C00G C 0.52113(18) 0.3691(2) 0.16331(16) 0.0208(6) Uani 1 1 d . . . . .
H00A H 0.471070 0.383576 0.113565 0.025 Uiso 1 1 calc R U . . .
H00B H 0.549032 0.311582 0.156864 0.025 Uiso 1 1 calc R U . . .
C00H C 0.64012(18) 0.17913(18) 0.33938(17) 0.0194(6) Uani 1 1 d . . . . .
H00H H 0.668279 0.181578 0.305260 0.023 Uiso 1 1 calc R U . . .
C00I C 0.80364(18) 0.47539(19) 0.69115(16) 0.0188(6) Uani 1 1 d . . . . .
H00I H 0.838715 0.527910 0.693531 0.023 Uiso 1 1 calc R U . . .
C00J C 0.43905(17) 0.26481(19) 0.20657(16) 0.0195(6) Uani 1 1 d . . . . .
H00C H 0.398721 0.259569 0.151526 0.023 Uiso 1 1 calc R U . . .
H00F H 0.401770 0.262396 0.235673 0.023 Uiso 1 1 calc R U . . .
C00K C 0.42161(18) 0.42805(19) 0.21487(16) 0.0200(6) Uani 1 1 d . . . . .
H00G H 0.365861 0.418439 0.168150 0.024 Uiso 1 1 calc R U . . .
H00J H 0.447573 0.487165 0.209164 0.024 Uiso 1 1 calc R U . . .
C00L C 0.5029(2) 0.18376(19) 0.22965(17) 0.0213(6) Uani 1 1 d . . . . .
H00K H 0.468380 0.126389 0.211994 0.026 Uiso 1 1 calc R U . . .
H00L H 0.544037 0.188843 0.204236 0.026 Uiso 1 1 calc R U . . .
C00M C 0.91018(18) 0.4456(2) 0.81636(16) 0.0217(6) Uani 1 1 d . . . . .
H00M H 0.894940 0.456939 0.860212 0.026 Uiso 1 1 calc R U . . .
H00N H 0.936186 0.502482 0.806412 0.026 Uiso 1 1 calc R U . . .
C00N C 0.69519(18) 0.17496(17) 0.42101(17) 0.0176(6) Uani 1 1 d . . . . .
C00O C 0.84313(18) 0.17306(17) 0.52537(17) 0.0179(6) Uani 1 1 d . . . . .
C00P C 0.62531(18) 0.50636(19) 0.49273(16) 0.0182(6) Uani 1 1 d . . . . .
C00Q C 0.69971(18) 0.52094(18) 0.56076(16) 0.0186(6) Uani 1 1 d . . . . .
H00Q H 0.735308 0.573924 0.566216 0.022 Uiso 1 1 calc R U . . .
C00R C 0.78891(18) 0.17407(18) 0.44857(17) 0.0197(6) Uani 1 1 d . . . . .
H00R H 0.815212 0.174160 0.413065 0.024 Uiso 1 1 calc R U . . .
C00S C 0.39824(18) 0.4344(2) 0.28356(17) 0.0218(6) Uani 1 1 d . . . . .
H00O H 0.350727 0.480785 0.273015 0.026 Uiso 1 1 calc R U . . .
H00P H 0.374533 0.374669 0.290947 0.026 Uiso 1 1 calc R U . . .
C00T C 0.6298(2) 0.8497(2) 0.56699(18) 0.0256(7) Uani 1 1 d . . . . .
H00T H 0.564144 0.858728 0.550627 0.031 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
Cl00 C00T 1.781(3) . ?
Cl1 C00T 1.752(3) . ?
Cl2 C00T 1.743(3) . ?
O004 H004 0.8400 . ?
O004 C00C 1.362(3) . ?
O005 H005 0.8400 . ?
O005 C00P 1.363(3) . ?
O006 H006 0.8400 . ?
O006 C00O 1.364(3) . ?
N007 C00I 1.272(4) . ?
N007 C00M 1.459(4) . ?
N008 C00G 1.466(4) . ?
N008 C00J 1.474(3) . ?
N008 C00K 1.477(3) . ?
N009 C00D 1.270(4) . ?
N009 C00S 1.454(4) . ?
N00A C00H 1.278(4) . ?
N00A C00L 1.452(4) . ?
C00B C00C 1.414(4) . ?
C00B C00I 1.455(4) . ?
C00B C00Q 1.398(4) . ?
C00C C00E 1.385(4) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.461(4) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.398(4) . ?
C00F C00P 1.406(4) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00G C00M 1.520(4) 2_656 ?
C00H H00H 0.9500 . ?
C00H C00N 1.449(4) . ?
C00I H00I 0.9500 . ?
C00J H00C 0.9900 . ?
C00J H00F 0.9900 . ?
C00J C00L 1.522(4) . ?
C00K H00G 0.9900 . ?
C00K H00J 0.9900 . ?
C00K C00S 1.526(4) . ?
C00L H00K 0.9900 . ?
C00L H00L 0.9900 . ?
C00M H00M 0.9900 . ?
C00M H00N 0.9900 . ?
C00N C00O 1.417(4) 2_656 ?
C00N C00R 1.407(4) . ?
C00O C00R 1.370(4) . ?
C00P C00Q 1.385(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00O 0.9900 . ?
C00S H00P 0.9900 . ?
C00T H00T 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C O004 H004 109.5 . . ?
C00P O005 H005 109.5 . . ?
C00O O006 H006 109.5 . . ?
C00I N007 C00M 118.8(2) . . ?
C00G N008 C00J 109.7(2) . . ?
C00G N008 C00K 109.5(2) . . ?
C00J N008 C00K 109.8(2) . . ?
C00D N009 C00S 119.0(2) . . ?
C00H N00A C00L 119.6(2) . . ?
C00C C00B C00I 121.1(3) . . ?
C00Q C00B C00C 119.4(2) . . ?
C00Q C00B C00I 119.5(2) . . ?
O004 C00C C00B 121.1(2) . . ?
O004 C00C C00E 119.9(2) . . ?
C00E C00C C00B 119.0(2) . . ?
N009 C00D H00D 118.7 . . ?
N009 C00D C00F 122.5(3) . . ?
C00F C00D H00D 118.7 . . ?
C00C C00E H00E 119.2 . . ?
C00C C00E C00F 121.6(3) . . ?
C00F C00E H00E 119.2 . . ?
C00E C00F C00D 119.9(2) . . ?
C00E C00F C00P 119.2(3) . . ?
C00P C00F C00D 120.9(3) . . ?
N008 C00G H00A 108.7 . . ?
N008 C00G H00B 108.7 . . ?
N008 C00G C00M 114.1(2) . 2_656 ?
H00A C00G H00B 107.6 . . ?
C00M C00G H00A 108.7 2_656 . ?
C00M C00G H00B 108.7 2_656 . ?
N00A C00H H00H 119.0 . . ?
N00A C00H C00N 121.9(3) . . ?
C00N C00H H00H 119.0 . . ?
N007 C00I C00B 123.1(3) . . ?
N007 C00I H00I 118.5 . . ?
C00B C00I H00I 118.5 . . ?
N008 C00J H00C 108.9 . . ?
N008 C00J H00F 108.9 . . ?
N008 C00J C00L 113.2(2) . . ?
H00C C00J H00F 107.7 . . ?
C00L C00J H00C 108.9 . . ?
C00L C00J H00F 108.9 . . ?
N008 C00K H00G 108.7 . . ?
N008 C00K H00J 108.7 . . ?
N008 C00K C00S 114.3(2) . . ?
H00G C00K H00J 107.6 . . ?
C00S C00K H00G 108.7 . . ?
C00S C00K H00J 108.7 . . ?
N00A C00L C00J 111.7(2) . . ?
N00A C00L H00K 109.3 . . ?
N00A C00L H00L 109.3 . . ?
C00J C00L H00K 109.3 . . ?
C00J C00L H00L 109.3 . . ?
H00K C00L H00L 107.9 . . ?
N007 C00M C00G 111.5(2) . 2_656 ?
N007 C00M H00M 109.3 . . ?
N007 C00M H00N 109.3 . . ?
C00G C00M H00M 109.3 2_656 . ?
C00G C00M H00N 109.3 2_656 . ?
H00M C00M H00N 108.0 . . ?
C00O C00N C00H 121.5(2) 2_656 . ?
C00R C00N C00H 119.9(3) . . ?
C00R C00N C00O 118.6(3) . 2_656 ?
O006 C00O C00N 119.9(3) . 2_656 ?
O006 C00O C00R 120.3(3) . . ?
C00R C00O C00N 119.8(3) . 2_656 ?
O005 C00P C00F 121.4(3) . . ?
O005 C00P C00Q 119.0(2) . . ?
C00Q C00P C00F 119.6(3) . . ?
C00B C00Q H00Q 119.4 . . ?
C00P C00Q C00B 121.2(3) . . ?
C00P C00Q H00Q 119.4 . . ?
C00N C00R H00R 119.2 . . ?
C00O C00R C00N 121.6(3) . . ?
C00O C00R H00R 119.2 . . ?
N009 C00S C00K 112.2(2) . . ?
N009 C00S H00O 109.2 . . ?
N009 C00S H00P 109.2 . . ?
C00K C00S H00O 109.2 . . ?
C00K C00S H00P 109.2 . . ?
H00O C00S H00P 107.9 . . ?
Cl00 C00T H00T 108.0 . . ?
Cl1 C00T Cl00 110.22(16) . . ?
Cl1 C00T H00T 108.0 . . ?
Cl2 C00T Cl00 110.21(17) . . ?
Cl2 C00T Cl1 112.24(18) . . ?
Cl2 C00T H00T 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O004 C00C C00E C00F -179.3(2) . . . . ?
O005 C00P C00Q C00B -179.5(2) . . . . ?
O006 C00O C00R C00N 180.0(2) . . . . ?
N008 C00J C00L N00A 67.4(3) . . . . ?
N008 C00K C00S N009 65.0(3) . . . . ?
N009 C00D C00F C00E -178.1(3) . . . . ?
N009 C00D C00F C00P 0.8(4) . . . . ?
N00A C00H C00N C00O -1.3(4) . . . 2_656 ?
N00A C00H C00N C00R 179.6(2) . . . . ?
C00B C00C C00E C00F -0.3(4) . . . . ?
C00C C00B C00I N007 -0.6(4) . . . . ?
C00C C00B C00Q C00P -1.9(4) . . . . ?
C00C C00E C00F C00D 176.9(2) . . . . ?
C00C C00E C00F C00P -2.0(4) . . . . ?
C00D N009 C00S C00K -125.3(3) . . . . ?
C00D C00F C00P O005 2.5(4) . . . . ?
C00D C00F C00P C00Q -176.6(2) . . . . ?
C00E C00F C00P O005 -178.6(2) . . . . ?
C00E C00F C00P C00Q 2.3(4) . . . . ?
C00F C00P C00Q C00B -0.3(4) . . . . ?
C00G N008 C00J C00L 73.5(3) . . . . ?
C00G N008 C00K C00S -164.8(2) . . . . ?
C00H N00A C00L C00J -123.8(3) . . . . ?
C00H C00N C00R C00O 177.9(2) . . . . ?
C00I N007 C00M C00G -121.9(3) . . . 2_656 ?
C00I C00B C00C O004 1.3(4) . . . . ?
C00I C00B C00C C00E -177.7(2) . . . . ?
C00I C00B C00Q C00P 178.0(2) . . . . ?
C00J N008 C00G C00M -164.8(2) . . . 2_656 ?
C00J N008 C00K C00S 74.6(3) . . . . ?
C00K N008 C00G C00M 74.7(3) . . . 2_656 ?
C00K N008 C00J C00L -166.1(2) . . . . ?
C00L N00A C00H C00N -179.9(2) . . . . ?
C00M N007 C00I C00B -179.4(2) . . . . ?
C00N C00O C00R C00N -1.4(4) 2_656 . . . ?
C00O C00N C00R C00O -1.2(3) 2_656 . . . ?
C00Q C00B C00C O004 -178.7(2) . . . . ?
C00Q C00B C00C C00E 2.2(4) . . . . ?
C00Q C00B C00I N007 179.5(3) . . . . ?
C00S N009 C00D C00F -179.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
