# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_3305
_database_code_depnum_ccdc_archive 'CCDC 2110547'
loop_
_audit_author_name
_audit_author_address
'JIan-ping Ma'
;shandong normal university
China
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C192 H144 Cd4 N48), Cl2 O8, 2(C3 H4)'
_chemical_formula_sum            'C54 H44 Cd Cl2 N12 O8'
_chemical_formula_weight         1172.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1 Cl1'
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'
Cd Cd 0.1185 4.6533 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z+3/4'
3 '-x, -y, z+1/2'
4 'y+1/2, -x+1/2, z+1/4'
5 'x+1/2, -y+1/2, -z+1/4'
6 '-x+1/2, y+1/2, -z+3/4'
7 'y, x, -z'
8 '-y, -x, -z+1/2'

_cell_length_a                   15.8548(3)
_cell_length_b                   15.8548(3)
_cell_length_c                   21.4208(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5384.63(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4901
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.8520
_cell_measurement_theta_min      5.7040
_exptl_absorpt_coefficient_mu    4.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10200
_diffrn_reflns_theta_full        70.85
_diffrn_reflns_theta_max         70.86
_diffrn_reflns_theta_min         3.47
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9542
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  13.00   1.00    1.00    --    0.00  57.00 -90.00   29
  2  ω     34.00  68.00   1.00    1.00    --    0.00  57.00 -90.00   34
  3  ω     61.00 105.00   1.00    1.00    --   54.00  57.00  60.00   44
  4  ω    103.00 135.00   1.00    1.00    --  108.00 111.00 -30.00   32
  5  ω    152.00 178.00   1.00    1.00    --  108.00 111.00-150.00   26
  6  ω    100.00 138.00   1.00    1.00    --  108.00 111.00-150.00   38
  7  ω     78.00 151.00   1.00    1.00    --  108.00 178.00-120.00   73
  8  ω     47.00 110.00   1.00    1.00    --  108.00-111.00-150.00   63
  9  ω     74.00 108.00   1.00    1.00    --   54.00-125.00-120.00   34
 10  ω     23.00  85.00   1.00    1.00    --   54.00-125.00-150.00   62
 11  ω    -64.00 -39.00   1.00    1.00    --    0.00 147.00-156.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0071617000
_diffrn_orient_matrix_UB_12      -0.0966516000
_diffrn_orient_matrix_UB_13      -0.0031424000
_diffrn_orient_matrix_UB_21      -0.0347356000
_diffrn_orient_matrix_UB_22      0.0013247000
_diffrn_orient_matrix_UB_23      -0.0672027000
_diffrn_orient_matrix_UB_31      0.0906109000
_diffrn_orient_matrix_UB_32      0.0082264000
_diffrn_orient_matrix_UB_33      -0.0254629000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4520
_reflns_number_total             4955
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.029(8)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0543P)²+4.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups
2. Restrained distances
 O4-Cl2 \\sim O5-Cl2 \\sim O6-Cl2 \\sim O7-Cl2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O4(0.5) O2(0.5) Cl3(0.5) O5(0.5) O6(0.5) O7(0.5)
5.a Riding coordinates:
 N5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), C4(H4), C11(H11), C2(H2), C21(H21), C24(H24), C8(H8),
 C9(H9), C5(H5), C7(H7), C17(H17), C23(H23), C1(H1), C15(H15), C16(H16)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
5.d :
 C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1264(2) 0.8794(2) 0.66120(15) 0.0305(7) Uani 1 1 d . . .
Cd1 Cd 0.560205(16) 0.560205(16) 0.5000 0.02447(11) Uani 1 2 d S . .
Cl2 Cl 0.37396(9) 0.62604(9) 0.7500 0.0644(5) Uani 1 2 d SD . .
N2 N 0.4579(2) 0.5069(2) 0.56666(16) 0.0297(8) Uani 1 1 d . . .
N4 N 0.3533(2) 0.4413(2) 0.60998(14) 0.0275(7) Uani 1 1 d . . .
N3 N 0.4905(2) 0.4460(2) 0.60649(16) 0.0310(7) Uani 1 1 d . . .
N6 N 0.1885(2) 0.0231(2) 0.74284(16) 0.0306(7) Uani 1 1 d . . .
C19 C 0.3762(3) 0.2730(3) 0.68041(18) 0.0279(8) Uani 1 1 d . . .
H19 H 0.3280 0.2751 0.6557 0.034 Uiso 1 1 calc R . .
N5 N 0.2715(2) 0.4216(3) 0.63005(19) 0.0448(11) Uani 1 1 d . . .
H5A H 0.2460 0.3904 0.6011 0.067 Uiso 1 1 d R . .
H5B H 0.2427 0.4691 0.6359 0.067 Uiso 1 1 d R . .
C14 C 0.4354(3) 0.3368(3) 0.67611(17) 0.0296(8) Uani 1 1 d . . .
C13 C 0.4265(2) 0.4073(2) 0.63223(17) 0.0266(8) Uani 1 1 d . . .
C12 C 0.3757(3) 0.5029(3) 0.56904(16) 0.0260(8) Uani 1 1 d . . .
C20 C 0.3213(3) 0.1391(3) 0.7275(2) 0.0316(9) Uani 1 1 d . . .
C6 C 0.2228(3) 0.6804(3) 0.54509(19) 0.0304(9) Uani 1 1 d . . .
C18 C 0.3877(3) 0.2051(3) 0.7216(2) 0.0325(9) Uani 1 1 d . . .
C3 C 0.1920(3) 0.7535(3) 0.58166(18) 0.0306(9) Uani 1 1 d . . .
C22 C 0.1971(3) 0.0686(3) 0.69011(19) 0.0352(9) Uani 1 1 d . . .
H22 H 0.1577 0.0613 0.6584 0.042 Uiso 1 1 calc R . .
C4 C 0.2355(3) 0.7814(3) 0.63419(19) 0.0365(10) Uani 1 1 d . . .
H4 H 0.2880 0.7585 0.6437 0.044 Uiso 1 1 calc R . .
C10 C 0.3125(2) 0.5571(3) 0.53829(17) 0.0287(8) Uani 1 1 d . . .
C11 C 0.2848(3) 0.6277(3) 0.56983(19) 0.0287(9) Uani 1 1 d . . .
H11 H 0.3080 0.6405 0.6086 0.034 Uiso 1 1 calc R . .
C2 C 0.1172(3) 0.7960(3) 0.5681(2) 0.0339(10) Uani 1 1 d . . .
H2 H 0.0872 0.7830 0.5320 0.041 Uiso 1 1 calc R . .
C21 C 0.2616(3) 0.1256(3) 0.6809(2) 0.0353(10) Uani 1 1 d . . .
H21 H 0.2652 0.1551 0.6435 0.042 Uiso 1 1 calc R . .
C24 C 0.3129(3) 0.0904(3) 0.7810(2) 0.0381(10) Uani 1 1 d . . .
H24 H 0.3518 0.0953 0.8132 0.046 Uiso 1 1 calc R . .
C8 C 0.2182(3) 0.5901(3) 0.4542(2) 0.0439(12) Uani 1 1 d . . .
H8 H 0.1963 0.5779 0.4149 0.053 Uiso 1 1 calc R . .
C9 C 0.2781(3) 0.5377(3) 0.47989(19) 0.0375(11) Uani 1 1 d . . .
H9 H 0.2955 0.4896 0.4586 0.045 Uiso 1 1 calc R . .
C5 C 0.2014(3) 0.8428(3) 0.6722(2) 0.0356(10) Uani 1 1 d . . .
H5 H 0.2318 0.8598 0.7072 0.043 Uiso 1 1 calc R . .
C7 C 0.1901(3) 0.6612(3) 0.48623(19) 0.0365(11) Uani 1 1 d . . .
H7 H 0.1495 0.6960 0.4684 0.044 Uiso 1 1 calc R . .
C17 C 0.4610(3) 0.2032(3) 0.7572(2) 0.0478(13) Uani 1 1 d . . .
H17 H 0.4701 0.1587 0.7847 0.057 Uiso 1 1 calc R . .
C23 C 0.2463(3) 0.0344(3) 0.7862(2) 0.0372(10) Uani 1 1 d . . .
H23 H 0.2420 0.0029 0.8227 0.045 Uiso 1 1 calc R . .
C1 C 0.0872(3) 0.8584(3) 0.6087(2) 0.0337(10) Uani 1 1 d . . .
H1 H 0.0375 0.8863 0.5984 0.040 Uiso 1 1 calc R . .
C15 C 0.5080(3) 0.3331(4) 0.7121(2) 0.0482(13) Uani 1 1 d . . .
H15 H 0.5485 0.3753 0.7091 0.058 Uiso 1 1 calc R . .
C16 C 0.5198(3) 0.2660(4) 0.7524(3) 0.0602(16) Uani 1 1 d . . .
H16 H 0.5684 0.2636 0.7766 0.072 Uiso 1 1 calc R . .
O1 O 0.3264(3) 0.3264(3) 0.5000 0.092(2) Uani 1 2 d S . .
O4 O 0.4183(9) 0.6151(9) 0.8044(4) 0.104(5) Uani 0.50 1 d PDU . .
O2 O 0.3518(7) 0.1956(8) 0.5110(9) 0.157(7) Uani 0.50 1 d P . .
O3 O 0.2418(4) 0.2281(4) 0.44711(18) 0.0977(18) Uani 1 1 d . . .
C25 C 0.1238(10) 0.5614(11) 0.6862(8) 0.172(6) Uani 1 1 d U . .
H25 H 0.1581 0.5792 0.7189 0.207 Uiso 1 1 calc R . .
C26 C 0.0810(10) 0.5392(11) 0.6454(9) 0.178(6) Uani 1 1 d U . .
C27 C 0.0329(9) 0.5070(10) 0.5904(7) 0.192(6) Uani 1 1 d U . .
H27A H 0.0714 0.4822 0.5610 0.288 Uiso 1 1 calc R . .
H27B H 0.0035 0.5529 0.5708 0.288 Uiso 1 1 calc R . .
H27C H -0.0070 0.4653 0.6039 0.288 Uiso 1 1 calc R . .
Cl3 Cl 0.28496(15) 0.24978(15) 0.4998(2) 0.0540(8) Uani 0.50 1 d P . .
O5 O 0.3113(7) 0.5975(6) 0.7927(5) 0.092(3) Uani 0.50 1 d PDU . .
O6 O 0.2864(5) 0.6399(9) 0.7570(8) 0.118(4) Uani 0.50 1 d PDU . .
O7 O 0.4501(7) 0.6273(16) 0.7827(6) 0.155(8) Uani 0.50 1 d PDU . .


_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
N1 Cd1 2.374(3) 4_465 ?
N1 C5 1.343(6) . ?
N1 C1 1.329(6) . ?
Cd1 N1 2.375(3) 2_654 ?
Cd1 N1 2.375(3) 5_566 ?
Cd1 N2 2.320(3) 7_556 ?
Cd1 N2 2.320(3) . ?
Cd1 N6 2.430(3) 2_554 ?
Cd1 N6 2.430(3) 5_556 ?
Cl2 O4 1.372(7) 8_666 ?
Cl2 O4 1.372(7) . ?
Cl2 O5 1.424(7) . ?
Cl2 O5 1.424(7) 8_666 ?
Cl2 O6 1.413(7) 8_666 ?
Cl2 O6 1.413(7) . ?
Cl2 O7 1.396(8) 8_666 ?
Cl2 O7 1.396(8) . ?
N2 N3 1.389(5) . ?
N2 C12 1.306(5) . ?
N4 N5 1.402(5) . ?
N4 C13 1.366(5) . ?
N4 C12 1.360(5) . ?
N3 C13 1.307(5) . ?
N6 Cd1 2.430(3) 4_455 ?
N6 C22 1.347(5) . ?
N6 C23 1.317(6) . ?
C19 H19 0.9300 . ?
C19 C14 1.384(6) . ?
C19 C18 1.403(6) . ?
N5 H5A 0.8899 . ?
N5 H5B 0.8899 . ?
C14 C13 1.467(5) . ?
C14 C15 1.387(6) . ?
C12 C10 1.476(5) . ?
C20 C18 1.490(6) . ?
C20 C21 1.391(6) . ?
C20 C24 1.389(6) . ?
C6 C3 1.481(6) . ?
C6 C11 1.394(6) . ?
C6 C7 1.397(6) . ?
C18 C17 1.391(6) . ?
C3 C4 1.392(6) . ?
C3 C2 1.396(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(6) . ?
C10 C11 1.379(6) . ?
C10 C9 1.399(6) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.399(6) . ?
C21 H21 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.383(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(7) . ?
C8 C7 1.394(7) . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.368(7) . ?
C23 H23 0.9300 . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9300 . ?
O1 Cl3 1.382(7) 7_556 ?
O1 Cl3 1.382(7) . ?
O2 Cl3 1.385(12) . ?
O3 Cl3 1.364(6) . ?
O3 Cl3 1.457(6) 7_556 ?
C25 H25 0.9300 . ?
C25 C26 1.16(2) . ?
C26 C27 1.49(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Cl3 O3 1.457(6) 7_556 ?
Cl3 Cl3 0.789(5) 7_556 ?
O6 O6 1.68(2) 8_666 ?

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
C5 N1 Cd1 115.1(3) . 4_465 ?
C1 N1 Cd1 124.9(3) . 4_465 ?
C1 N1 C5 117.1(4) . . ?
N1 Cd1 N1 106.55(16) 2_654 5_566 ?
N1 Cd1 N6 87.32(13) 2_654 5_556 ?
N1 Cd1 N6 78.38(12) 2_654 2_554 ?
N1 Cd1 N6 87.32(12) 5_566 2_554 ?
N1 Cd1 N6 78.38(12) 5_566 5_556 ?
N2 Cd1 N1 159.39(12) 7_556 5_566 ?
N2 Cd1 N1 87.88(11) . 5_566 ?
N2 Cd1 N1 159.39(12) . 2_654 ?
N2 Cd1 N1 87.88(11) 7_556 2_654 ?
N2 Cd1 N2 82.50(17) . 7_556 ?
N2 Cd1 N6 110.38(12) . 5_556 ?
N2 Cd1 N6 110.38(12) 7_556 2_554 ?
N2 Cd1 N6 87.92(12) . 2_554 ?
N2 Cd1 N6 87.93(12) 7_556 5_556 ?
N6 Cd1 N6 156.04(16) 2_554 5_556 ?
O4 Cl2 O4 126.4(12) 8_666 . ?
O4 Cl2 O5 118.1(8) 8_666 . ?
O4 Cl2 O5 76.8(8) 8_666 8_666 ?
O4 Cl2 O5 76.8(8) . . ?
O4 Cl2 O5 118.1(8) . 8_666 ?
O4 Cl2 O6 107.1(9) . 8_666 ?
O4 Cl2 O6 115.6(9) 8_666 8_666 ?
O4 Cl2 O6 107.1(9) 8_666 . ?
O4 Cl2 O6 115.6(9) . . ?
O4 Cl2 O7 109.0(8) . 8_666 ?
O4 Cl2 O7 109.0(8) 8_666 . ?
O4 Cl2 O7 29.8(8) 8_666 8_666 ?
O4 Cl2 O7 29.8(8) . . ?
O5 Cl2 O5 148.9(10) 8_666 . ?
O6 Cl2 O5 105.8(9) . 8_666 ?
O6 Cl2 O5 105.8(9) 8_666 . ?
O6 Cl2 O5 45.2(6) . . ?
O6 Cl2 O5 45.2(6) 8_666 8_666 ?
O6 Cl2 O6 73.0(12) 8_666 . ?
O7 Cl2 O5 106.6(8) 8_666 8_666 ?
O7 Cl2 O5 92.2(9) . 8_666 ?
O7 Cl2 O5 92.2(9) 8_666 . ?
O7 Cl2 O5 106.6(8) . . ?
O7 Cl2 O6 100.0(13) 8_666 . ?
O7 Cl2 O6 142.5(9) . . ?
O7 Cl2 O6 142.5(9) 8_666 8_666 ?
O7 Cl2 O6 100.0(13) . 8_666 ?
O7 Cl2 O7 106(2) . 8_666 ?
N3 N2 Cd1 111.8(2) . . ?
C12 N2 Cd1 137.7(3) . . ?
C12 N2 N3 108.3(3) . . ?
C13 N4 N5 126.3(3) . . ?
C12 N4 N5 126.8(3) . . ?
C12 N4 C13 106.6(3) . . ?
C13 N3 N2 107.2(3) . . ?
C22 N6 Cd1 115.4(3) . 4_455 ?
C23 N6 Cd1 127.7(3) . 4_455 ?
C23 N6 C22 116.6(4) . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C18 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
N4 N5 H5A 109.4 . . ?
N4 N5 H5B 109.3 . . ?
H5A N5 H5B 109.5 . . ?
C19 C14 C13 122.4(4) . . ?
C19 C14 C15 119.6(4) . . ?
C15 C14 C13 117.9(4) . . ?
N4 C13 C14 127.2(4) . . ?
N3 C13 N4 109.2(3) . . ?
N3 C13 C14 123.6(4) . . ?
N2 C12 N4 108.7(4) . . ?
N2 C12 C10 129.2(4) . . ?
N4 C12 C10 122.0(4) . . ?
C21 C20 C18 121.9(4) . . ?
C24 C20 C18 121.9(4) . . ?
C24 C20 C21 116.1(4) . . ?
C11 C6 C3 120.0(4) . . ?
C11 C6 C7 118.3(4) . . ?
C7 C6 C3 121.7(4) . . ?
C19 C18 C20 120.0(4) . . ?
C17 C18 C19 118.0(4) . . ?
C17 C18 C20 121.9(4) . . ?
C4 C3 C6 120.9(4) . . ?
C4 C3 C2 115.8(4) . . ?
C2 C3 C6 123.2(4) . . ?
N6 C22 H22 118.5 . . ?
N6 C22 C21 123.1(4) . . ?
C21 C22 H22 118.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C11 C10 C12 118.1(3) . . ?
C11 C10 C9 119.5(4) . . ?
C9 C10 C12 122.4(4) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.6(4) . . ?
C10 C11 H11 119.2 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0(4) . . ?
C1 C2 H2 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C24 H24 120.1 . . ?
C23 C24 C20 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
N6 C23 C24 124.1(4) . . ?
N6 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
Cl3 O1 Cl3 33.2(3) 7_556 . ?
Cl3 O3 Cl3 32.3(2) . 7_556 ?
C26 C25 H25 180.0 . . ?
C25 C26 C27 174.8(18) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 Cl3 O2 100.4(5) . . ?
O1 Cl3 O3 111.6(4) . 7_556 ?
O2 Cl3 O3 106.5(9) . 7_556 ?
O3 Cl3 O1 117.6(4) . . ?
O3 Cl3 O2 111.8(8) . . ?
O3 Cl3 O3 108.2(4) . 7_556 ?
Cl3 Cl3 O1 73.41(13) 7_556 . ?
Cl3 Cl3 O2 167.8(11) 7_556 . ?
Cl3 Cl3 O3 67.4(6) 7_556 7_556 ?
Cl3 Cl3 O3 80.3(6) 7_556 . ?
Cl2 O6 O6 53.5(6) . 8_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O2 0.89 2.60 3.44(2) 155.7 7_556
N5 H5A O3 0.89 2.59 3.366(8) 146.4 7_556
C25 H25 O6 0.93 2.39 3.24(2) 151.1 .

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
N1 Cd1 N2 N3 157.6(3) 2_654 . . . ?
N1 Cd1 N2 N3 -67.0(3) 5_566 . . . ?
N1 Cd1 N2 C12 -2.6(7) 2_654 . . . ?
N1 Cd1 N2 C12 132.8(4) 5_566 . . . ?
Cd1 N1 C5 C4 157.2(4) 4_465 . . . ?
Cd1 N1 C1 C2 -154.6(3) 4_465 . . . ?
Cd1 N2 N3 C13 -166.6(2) . . . . ?
Cd1 N2 C12 N4 161.2(3) . . . . ?
Cd1 N2 C12 C10 -23.2(7) . . . . ?
Cd1 N6 C22 C21 173.5(4) 4_455 . . . ?
Cd1 N6 C23 C24 -172.5(3) 4_455 . . . ?
N2 Cd1 N2 N3 94.7(3) 7_556 . . . ?
N2 Cd1 N2 C12 -65.5(4) 7_556 . . . ?
N2 N3 C13 N4 0.3(4) . . . . ?
N2 N3 C13 C14 178.2(3) . . . . ?
N2 C12 C10 C11 -90.0(5) . . . . ?
N2 C12 C10 C9 92.4(6) . . . . ?
N4 C12 C10 C11 85.0(5) . . . . ?
N4 C12 C10 C9 -92.6(5) . . . . ?
N3 N2 C12 N4 0.6(4) . . . . ?
N3 N2 C12 C10 176.1(4) . . . . ?
N6 Cd1 N2 N3 9.8(3) 5_556 . . . ?
N6 Cd1 N2 N3 -154.4(3) 2_554 . . . ?
N6 Cd1 N2 C12 -150.4(4) 5_556 . . . ?
N6 Cd1 N2 C12 45.4(4) 2_554 . . . ?
N6 C22 C21 C20 -0.7(7) . . . . ?
C19 C14 C13 N4 28.8(6) . . . . ?
C19 C14 C13 N3 -148.7(4) . . . . ?
C19 C14 C15 C16 -0.8(8) . . . . ?
C19 C18 C17 C16 0.3(8) . . . . ?
N5 N4 C13 N3 -174.5(4) . . . . ?
N5 N4 C13 C14 7.7(7) . . . . ?
N5 N4 C12 N2 174.1(4) . . . . ?
N5 N4 C12 C10 -1.8(6) . . . . ?
C14 C19 C18 C20 177.2(4) . . . . ?
C14 C19 C18 C17 -1.0(7) . . . . ?
C14 C15 C16 C17 0.2(10) . . . . ?
C13 N4 C12 N2 -0.4(4) . . . . ?
C13 N4 C12 C10 -176.3(3) . . . . ?
C13 C14 C15 C16 -177.8(5) . . . . ?
C12 N2 N3 C13 -0.5(4) . . . . ?
C12 N4 C13 N3 0.1(4) . . . . ?
C12 N4 C13 C14 -177.8(4) . . . . ?
C12 C10 C11 C6 -177.5(4) . . . . ?
C12 C10 C9 C8 178.8(4) . . . . ?
C20 C18 C17 C16 -177.9(5) . . . . ?
C20 C24 C23 N6 0.3(8) . . . . ?
C6 C3 C4 C5 -172.2(4) . . . . ?
C6 C3 C2 C1 172.8(4) . . . . ?
C18 C19 C14 C13 178.1(4) . . . . ?
C18 C19 C14 C15 1.2(7) . . . . ?
C18 C20 C21 C22 -174.8(4) . . . . ?
C18 C20 C24 C23 175.0(4) . . . . ?
C18 C17 C16 C15 0.1(10) . . . . ?
C3 C6 C11 C10 177.3(4) . . . . ?
C3 C6 C7 C8 -177.5(4) . . . . ?
C3 C4 C5 N1 -0.6(7) . . . . ?
C3 C2 C1 N1 -0.8(7) . . . . ?
C22 N6 C23 C24 1.1(7) . . . . ?
C4 C3 C2 C1 -4.4(6) . . . . ?
C11 C6 C3 C4 13.7(6) . . . . ?
C11 C6 C3 C2 -163.4(4) . . . . ?
C11 C6 C7 C8 1.2(7) . . . . ?
C11 C10 C9 C8 1.3(7) . . . . ?
C2 C3 C4 C5 5.0(7) . . . . ?
C21 C20 C18 C19 21.4(7) . . . . ?
C21 C20 C18 C17 -160.5(5) . . . . ?
C21 C20 C24 C23 -1.9(7) . . . . ?
C24 C20 C18 C19 -155.4(4) . . . . ?
C24 C20 C18 C17 22.8(7) . . . . ?
C24 C20 C21 C22 2.1(7) . . . . ?
C9 C10 C11 C6 0.2(6) . . . . ?
C9 C8 C7 C6 0.2(8) . . . . ?
C5 N1 C1 C2 5.3(7) . . . . ?
C7 C6 C3 C4 -167.6(4) . . . . ?
C7 C6 C3 C2 15.4(6) . . . . ?
C7 C6 C11 C10 -1.5(6) . . . . ?
C7 C8 C9 C10 -1.5(8) . . . . ?
C23 N6 C22 C21 -0.9(7) . . . . ?
C1 N1 C5 C4 -4.6(7) . . . . ?
C15 C14 C13 N4 -154.2(4) . . . . ?
C15 C14 C13 N3 28.2(6) . . . . ?
O4 Cl2 O6 O6 101.2(11) . . . 8_666 ?
O4 Cl2 O6 O6 -112.2(11) 8_666 . . 8_666 ?
Cl3 O1 Cl3 O2 -169.2(12) 7_556 . . . ?
Cl3 O1 Cl3 O3 69.3(7) 7_556 . . . ?
Cl3 O1 Cl3 O3 -56.6(6) 7_556 . . 7_556 ?
Cl3 O3 Cl3 O1 -65.4(4) 7_556 . . . ?
Cl3 O3 Cl3 O2 179.2(9) 7_556 . . . ?
Cl3 O3 Cl3 O3 62.2(4) 7_556 . . 7_556 ?
O5 Cl2 O6 O6 -31.5(12) 8_666 . . 8_666 ?
O5 Cl2 O6 O6 134.9(16) . . . 8_666 ?
O7 Cl2 O6 O6 84(2) . . . 8_666 ?
O7 Cl2 O6 O6 -142.0(10) 8_666 . . 8_666 ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.855

####################################################################### 
# 
# 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_exp_3739
_database_code_depnum_ccdc_archive 'CCDC 2110548'
loop_
_audit_author_name
_audit_author_address
'JIan-ping Ma'
;shandong normal university
China
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-11-02
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C4 H6), 0.25(C192 H144 Cd4 N48), 2(Cl O4)'
_chemical_formula_sum            'C56 H48 Cd Cl2 N12 O8'
_chemical_formula_weight         1200.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cd1 Cl1'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-y+1/2, x+1/2, z+3/4'
4 'y+1/2, -x+1/2, z+1/4'
5 '-x+1/2, y+1/2, -z+3/4'
6 'x+1/2, -y+1/2, -z+1/4'
7 'y, x, -z'
8 '-y, -x, -z+1/2'

_cell_length_a                   15.8898(3)
_cell_length_b                   15.8898(3)
_cell_length_c                   21.4310(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5411.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4232
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      69.9660
_cell_measurement_theta_min      4.4180
_exptl_absorpt_coefficient_mu    4.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10897
_diffrn_reflns_theta_full        67.02
_diffrn_reflns_theta_max         67.03
_diffrn_reflns_theta_min         3.46
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9727
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  23.00   1.00    1.00    --    0.00  95.00 -62.00   36
  2  ω    -24.00   3.00   1.00    1.00    --    0.00  37.00-150.00   27
  3  ω     27.00  64.00   1.00    1.00    --    0.00  37.00-150.00   37
  4  ω     98.00 123.00   1.00    2.09    --   54.00  57.00-120.00   25
  5  ω     36.00 123.00   1.00    2.09    --   54.00  57.00 120.00   87
  6  ω     49.00  96.00   1.00    2.09    --   54.00-125.00-180.00   47
  7  ω     51.00 118.00   1.00    2.09    --  108.00 -50.00 -90.00   67
  8  ω     60.00  87.00   1.00    2.09    --  108.00 -63.00 -60.00   27
  9  ω     70.00 112.00   1.00    2.09    --  108.00-111.00-180.00   42
 10  ω     96.00 129.00   1.00    2.09    --  108.00 -63.00 -60.00   33
 11  ω     47.00 132.00   1.00    2.09    --  108.00 -37.00  60.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0423457000
_diffrn_orient_matrix_UB_12      0.0741502000
_diffrn_orient_matrix_UB_13      0.0341028000
_diffrn_orient_matrix_UB_21      0.0800067000
_diffrn_orient_matrix_UB_22      -0.0533220000
_diffrn_orient_matrix_UB_23      0.0091579000
_diffrn_orient_matrix_UB_31      0.0346523000
_diffrn_orient_matrix_UB_32      0.0324683000
_diffrn_orient_matrix_UB_33      -0.0626541000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4364
_reflns_number_total             4833
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.959
_refine_diff_density_min         -2.622
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.00(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4833
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.1094
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1373P)²+55.0740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2754
_refine_ls_wR_factor_ref         0.2835
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
C37 \\sim C40 \\sim C38 \\sim C39 \\sim O4 \\sim O5: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O2(0.5) Cl1(0.5)
4.a Riding coordinates:
 N5(H5A,H5B)
4.b Me refined with riding coordinates:
 C40(H40A,H40B,H40C)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C9(H9), C11(H11), C17(H17), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C40 C 0.452(2) 1.028(2) 0.0769(18) 0.189(9) Uani 1 1 d U . .
H40A H 0.5067 1.0080 0.0645 0.284 Uiso 1 1 calc R . .
H40B H 0.4545 1.0876 0.0835 0.284 Uiso 1 1 calc R . .
H40C H 0.4121 1.0156 0.0446 0.284 Uiso 1 1 calc R . .
Cd1 Cd -0.05861(5) -0.05861(5) 0.0000 0.0372(3) Uani 1 2 d S . .
C1 C 0.2207(11) -0.0403(10) -0.0195(5) 0.059(4) Uani 1 1 d . . .
H1 H 0.2005 0.0053 -0.0422 0.071 Uiso 1 1 calc R . .
N4 N 0.1475(6) 0.0579(7) 0.1110(4) 0.041(2) Uani 1 1 d . . .
N1 N 0.3744(7) -0.3799(7) 0.1617(4) 0.047(2) Uani 1 1 d . . .
C4 C 0.1256(8) -0.0035(8) 0.0700(5) 0.041(3) Uani 1 1 d . . .
C5 C 0.0667(8) 0.1639(7) 0.1775(5) 0.042(3) Uani 1 1 d . . .
N2 N 0.0111(6) 0.0560(7) 0.1070(4) 0.045(2) Uani 1 1 d . . .
C7 C 0.0418(9) 0.2948(10) 0.2601(6) 0.061(4) Uani 1 1 d . . .
H7 H 0.0340 0.3375 0.2892 0.073 Uiso 1 1 calc R . .
N3 N 0.0427(6) -0.0059(6) 0.0675(5) 0.044(2) Uani 1 1 d . . .
C9 C 0.2176(8) -0.1263(8) 0.0723(5) 0.047(3) Uani 1 1 d . . .
H9 H 0.1955 -0.1383 0.1115 0.056 Uiso 1 1 calc R . .
C10 C 0.0744(7) 0.0933(7) 0.1332(4) 0.038(2) Uani 1 1 d . . .
C11 C 0.1249(7) 0.2262(8) 0.1819(5) 0.039(2) Uani 1 1 d . . .
H11 H 0.1729 0.2236 0.1571 0.047 Uiso 1 1 calc R . .
C12 C 0.2790(8) -0.1787(8) 0.0477(5) 0.046(3) Uani 1 1 d . . .
C13 C 0.1801(8) 0.3591(9) 0.2286(5) 0.045(3) Uani 1 1 d . . .
N6 N 0.3137(7) 0.4765(7) 0.2443(5) 0.049(2) Uani 1 1 d . . .
C15 C 0.1146(8) 0.2948(9) 0.2232(5) 0.046(3) Uani 1 1 d . . .
C16 C 0.3099(8) -0.2521(8) 0.0834(5) 0.045(3) Uani 1 1 d . . .
C17 C 0.2393(9) 0.3742(9) 0.1820(5) 0.049(3) Uani 1 1 d . . .
H17 H 0.2355 0.3451 0.1444 0.058 Uiso 1 1 calc R . .
C18 C 0.1885(8) -0.0579(9) 0.0408(5) 0.046(3) Uani 1 1 d . . .
C19 C 0.2663(9) -0.2804(9) 0.1372(5) 0.051(3) Uani 1 1 d . . .
H19 H 0.2148 -0.2566 0.1479 0.061 Uiso 1 1 calc R . .
C20 C 0.3003(9) -0.3432(9) 0.1735(6) 0.053(3) Uani 1 1 d . . .
H20 H 0.2702 -0.3610 0.2082 0.063 Uiso 1 1 calc R . .
C21 C 0.1908(9) 0.4074(9) 0.2829(6) 0.050(3) Uani 1 1 d . . .
H21 H 0.1529 0.4016 0.3158 0.060 Uiso 1 1 calc R . .
C22 C 0.3022(9) 0.4303(9) 0.1903(5) 0.051(3) Uani 1 1 d . . .
H22 H 0.3401 0.4384 0.1577 0.061 Uiso 1 1 calc R . .
C23 C 0.3812(9) -0.2965(8) 0.0694(6) 0.050(3) Uani 1 1 d . . .
H23 H 0.4107 -0.2843 0.0331 0.060 Uiso 1 1 calc R . .
N5 N 0.2294(7) 0.0781(8) 0.1321(5) 0.059(3) Uani 1 1 d . . .
H5A H 0.2601 0.0313 0.1339 0.088 Uiso 1 1 d R . .
H5B H 0.2531 0.1142 0.1057 0.088 Uiso 1 1 d R . .
C25 C 0.2814(10) -0.0908(10) -0.0435(6) 0.060(4) Uani 1 1 d . . .
H25 H 0.3040 -0.0781 -0.0824 0.072 Uiso 1 1 calc R . .
C26 C -0.0165(9) 0.2348(10) 0.2545(7) 0.061(3) Uani 1 1 d . . .
H26 H -0.0657 0.2389 0.2779 0.073 Uiso 1 1 calc R . .
C27 C 0.3108(9) -0.1610(9) -0.0116(5) 0.055(3) Uani 1 1 d . . .
H27 H 0.3511 -0.1958 -0.0295 0.066 Uiso 1 1 calc R . .
C28 C 0.4103(9) -0.3600(8) 0.1092(6) 0.048(3) Uani 1 1 d . . .
H28 H 0.4583 -0.3896 0.0974 0.058 Uiso 1 1 calc R . .
C29 C 0.2558(9) 0.4627(9) 0.2881(5) 0.055(3) Uani 1 1 d . . .
H29 H 0.2602 0.4932 0.3250 0.066 Uiso 1 1 calc R . .
C30 C -0.0061(9) 0.1663(9) 0.2146(6) 0.053(3) Uani 1 1 d . . .
H30 H -0.0460 0.1235 0.2126 0.064 Uiso 1 1 calc R . .
Cl2 Cl 0.6164(3) 0.6164(3) 1.0000 0.0891(19) Uani 1 2 d S . .
O4 O 0.5480(17) 0.623(3) 0.9683(10) 0.34(3) Uani 1 1 d . . .
O1 O 0.1740(10) 0.1740(10) 0.0000 0.116(8) Uani 1 2 d S . .
O3 O 0.2748(11) 0.2548(15) 0.0519(6) 0.133(7) Uani 1 1 d . . .
O5 O 0.606(2) 0.6770(19) 1.0474(14) 0.258(18) Uani 1 1 d . . .
C38 C 0.402(3) 0.957(3) 0.179(2) 0.182(8) Uani 1 1 d U . .
C37 C 0.376(2) 0.920(2) 0.2395(18) 0.186(9) Uani 1 1 d U . .
H37A H 0.3967 0.8631 0.2421 0.280 Uiso 1 1 calc R . .
H37B H 0.3158 0.9195 0.2423 0.280 Uiso 1 1 calc R . .
H37C H 0.3989 0.9524 0.2732 0.280 Uiso 1 1 calc R . .
C39 C 0.427(3) 0.987(3) 0.134(2) 0.183(8) Uani 1 1 d U . .
O2 O 0.297(3) 0.157(3) -0.017(3) 0.20(2) Uani 0.50 1 d P . .
Cl1 Cl 0.2437(14) 0.2210(13) -0.0031(17) 0.077(7) Uani 0.50 1 d P . .


_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
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C39 1.44(5) . ?
Cd1 N1 2.381(10) 3_444 ?
Cd1 N1 2.381(10) 6_445 ?
Cd1 N3 2.321(10) . ?
Cd1 N3 2.321(10) 7 ?
Cd1 N6 2.414(11) 3_544 ?
Cd1 N6 2.414(11) 6_455 ?
C1 H1 0.9300 . ?
C1 C18 1.418(17) . ?
C1 C25 1.36(2) . ?
N4 C4 1.358(15) . ?
N4 C10 1.376(14) . ?
N4 N5 1.414(14) . ?
N1 Cd1 2.381(10) 4_545 ?
N1 C20 1.337(17) . ?
N1 C28 1.301(17) . ?
C4 N3 1.318(16) . ?
C4 C18 1.463(17) . ?
C5 C10 1.474(15) . ?
C5 C11 1.358(17) . ?
C5 C30 1.403(17) . ?
N2 N3 1.390(14) . ?
N2 C10 1.296(14) . ?
C7 H7 0.9300 . ?
C7 C15 1.402(18) . ?
C7 C26 1.33(2) . ?
C9 H9 0.9300 . ?
C9 C12 1.387(18) . ?
C9 C18 1.359(18) . ?
C11 H11 0.9300 . ?
C11 C15 1.415(17) . ?
C12 C16 1.480(18) . ?
C12 C27 1.396(17) . ?
C13 C15 1.46(2) . ?
C13 C17 1.393(18) . ?
C13 C21 1.405(16) . ?
N6 Cd1 2.414(11) 4 ?
N6 C22 1.384(15) . ?
N6 C29 1.332(17) . ?
C16 C19 1.417(18) . ?
C16 C23 1.368(19) . ?
C17 H17 0.9300 . ?
C17 C22 1.352(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(18) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C29 1.361(19) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C28 1.399(18) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
C25 H25 0.9300 . ?
C25 C27 1.388(19) . ?
C26 H26 0.9300 . ?
C26 C30 1.395(18) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Cl2 O4 1.29(2) 7_557 ?
Cl2 O4 1.29(2) . ?
Cl2 O5 1.41(3) . ?
Cl2 O5 1.41(3) 7_557 ?
O1 Cl1 1.34(2) 7 ?
O1 Cl1 1.34(2) . ?
O3 Cl1 1.38(3) . ?
O3 Cl1 1.36(4) 7 ?
C38 C37 1.48(5) . ?
C38 C39 1.15(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O2 Cl1 1.88(4) 7 ?
O2 Cl1 1.36(5) . ?
Cl1 O3 1.36(4) 7 ?
Cl1 O2 1.88(4) 7 ?
Cl1 Cl1 0.53(5) 7 ?

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
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
N1 Cd1 N1 105.4(5) 3_444 6_445 ?
N1 Cd1 N6 78.8(4) 3_444 3_544 ?
N1 Cd1 N6 86.4(4) 6_445 3_544 ?
N1 Cd1 N6 78.8(4) 6_445 6_455 ?
N1 Cd1 N6 86.4(4) 3_444 6_455 ?
N3 Cd1 N1 87.9(3) 7 3_444 ?
N3 Cd1 N1 160.3(3) . 3_444 ?
N3 Cd1 N1 87.9(3) . 6_445 ?
N3 Cd1 N1 160.3(3) 7 6_445 ?
N3 Cd1 N3 83.5(5) . 7 ?
N3 Cd1 N6 110.9(3) . 6_455 ?
N3 Cd1 N6 110.9(3) 7 3_544 ?
N3 Cd1 N6 87.7(4) . 3_544 ?
N3 Cd1 N6 87.7(4) 7 6_455 ?
N6 Cd1 N6 155.5(5) 6_455 3_544 ?
C18 C1 H1 120.5 . . ?
C25 C1 H1 120.5 . . ?
C25 C1 C18 119.0(13) . . ?
C4 N4 C10 107.5(9) . . ?
C4 N4 N5 127.4(10) . . ?
C10 N4 N5 124.9(9) . . ?
C20 N1 Cd1 115.0(8) . 4_545 ?
C28 N1 Cd1 126.2(9) . 4_545 ?
C28 N1 C20 116.3(11) . . ?
N4 C4 C18 121.7(11) . . ?
N3 C4 N4 107.7(11) . . ?
N3 C4 C18 130.5(11) . . ?
C11 C5 C10 122.8(10) . . ?
C11 C5 C30 120.2(11) . . ?
C30 C5 C10 116.9(11) . . ?
C10 N2 N3 107.9(9) . . ?
C15 C7 H7 119.2 . . ?
C26 C7 H7 119.2 . . ?
C26 C7 C15 121.5(13) . . ?
C4 N3 Cd1 136.8(8) . . ?
C4 N3 N2 108.4(10) . . ?
N2 N3 Cd1 112.6(7) . . ?
C12 C9 H9 119.0 . . ?
C18 C9 H9 119.0 . . ?
C18 C9 C12 122.0(11) . . ?
N4 C10 C5 127.2(10) . . ?
N2 C10 N4 108.5(9) . . ?
N2 C10 C5 124.3(11) . . ?
C5 C11 H11 119.1 . . ?
C5 C11 C15 121.7(11) . . ?
C15 C11 H11 119.1 . . ?
C9 C12 C16 120.7(11) . . ?
C9 C12 C27 118.7(12) . . ?
C27 C12 C16 120.6(12) . . ?
C17 C13 C15 123.0(11) . . ?
C17 C13 C21 114.8(12) . . ?
C21 C13 C15 122.2(11) . . ?
C22 N6 Cd1 116.1(8) . 4 ?
C29 N6 Cd1 129.3(9) . 4 ?
C29 N6 C22 114.3(11) . . ?
C7 C15 C11 116.7(12) . . ?
C7 C15 C13 122.9(12) . . ?
C11 C15 C13 120.3(11) . . ?
C19 C16 C12 120.5(12) . . ?
C23 C16 C12 124.6(12) . . ?
C23 C16 C19 114.8(12) . . ?
C13 C17 H17 119.4 . . ?
C22 C17 C13 121.2(11) . . ?
C22 C17 H17 119.4 . . ?
C1 C18 C4 121.3(12) . . ?
C9 C18 C1 119.2(12) . . ?
C9 C18 C4 119.5(10) . . ?
C16 C19 H19 120.1 . . ?
C20 C19 C16 119.8(12) . . ?
C20 C19 H19 120.1 . . ?
N1 C20 C19 123.8(13) . . ?
N1 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C13 C21 H21 119.6 . . ?
C29 C21 C13 120.8(12) . . ?
C29 C21 H21 119.6 . . ?
N6 C22 H22 118.0 . . ?
C17 C22 N6 123.9(11) . . ?
C17 C22 H22 118.0 . . ?
C16 C23 H23 119.6 . . ?
C16 C23 C28 120.8(12) . . ?
C28 C23 H23 119.6 . . ?
N4 N5 H5A 109.2 . . ?
N4 N5 H5B 109.4 . . ?
H5A N5 H5B 109.5 . . ?
C1 C25 H25 119.1 . . ?
C1 C25 C27 121.9(12) . . ?
C27 C25 H25 119.1 . . ?
C7 C26 H26 119.0 . . ?
C7 C26 C30 122.0(13) . . ?
C30 C26 H26 119.0 . . ?
C12 C27 H27 120.4 . . ?
C25 C27 C12 119.2(13) . . ?
C25 C27 H27 120.4 . . ?
N1 C28 C23 123.8(13) . . ?
N1 C28 H28 118.1 . . ?
C23 C28 H28 118.1 . . ?
N6 C29 C21 125.0(12) . . ?
N6 C29 H29 117.5 . . ?
C21 C29 H29 117.5 . . ?
C5 C30 H30 121.1 . . ?
C26 C30 C5 117.8(12) . . ?
C26 C30 H30 121.1 . . ?
O4 Cl2 O4 115(5) . 7_557 ?
O4 Cl2 O5 101.9(17) 7_557 . ?
O4 Cl2 O5 103(2) . . ?
O4 Cl2 O5 103(2) 7_557 7_557 ?
O4 Cl2 O5 101.9(17) . 7_557 ?
O5 Cl2 O5 133(3) 7_557 . ?
Cl1 O1 Cl1 23(2) . 7 ?
Cl1 O3 Cl1 22(2) 7 . ?
C39 C38 C37 176(5) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C39 C40 175(5) . . ?
Cl1 O2 Cl1 1.6(12) . 7 ?
O1 Cl1 O3 118(2) . . ?
O1 Cl1 O3 120(3) . 7 ?
O1 Cl1 O2 96(2) . . ?
O1 Cl1 O2 74.8(17) . 7 ?
O3 Cl1 O3 111.3(16) 7 . ?
O3 Cl1 O2 82(3) 7 7 ?
O3 Cl1 O2 80(2) . 7 ?
O2 Cl1 O3 105(4) . . ?
O2 Cl1 O3 103(3) . 7 ?
O2 Cl1 O2 171(3) . 7 ?
Cl1 Cl1 O1 78.6(10) 7 . ?
Cl1 Cl1 O3 81(8) 7 7 ?
Cl1 Cl1 O3 77(7) 7 . ?
Cl1 Cl1 O2 4(3) 7 7 ?
Cl1 Cl1 O2 174(4) 7 . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.101
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_exp_3286
_database_code_depnum_ccdc_archive 'CCDC 2110549'
loop_
_audit_author_name
_audit_author_address
'JIan-ping Ma'
;shandong normal university
China
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-11-02
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(Cl O4), C48 H36 Cd N12, 0.75(C8 H6)'
_chemical_formula_sum            'C54 H40.50 Cd Cl2 N12 O8'
_chemical_formula_weight         1168.78
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
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'
Cd Cd 0.1185 4.6533 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   15.7006(2)
_cell_length_b                   16.1755(2)
_cell_length_c                   21.6748(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5504.65(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17472
_cell_measurement_temperature    159(14)
_cell_measurement_theta_max      70.8590
_cell_measurement_theta_min      4.0470
_exptl_absorpt_coefficient_mu    4.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2378
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39470
_diffrn_reflns_theta_full        71.00
_diffrn_reflns_theta_max         71.01
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  56.00   1.00    1.00    --    0.00  57.00  30.00   76
  2  ω     29.00 120.00   1.00    1.00    --   54.00  77.00   0.00   91
  3  ω     79.00 105.00   1.00    1.00    --   54.00  57.00  90.00   26
  4  ω     47.00  95.00   1.00    1.00    --  108.00 -36.00 -26.00   48
  5  ω     53.00 118.00   1.00    1.00    --  108.00 -63.00 -60.00   65
  6  ω     72.00 117.00   1.00    1.00    --  108.00 -63.00-180.00   45
  7  ω     63.00 108.00   1.00    1.00    --  108.00-111.00-120.00   45
  8  ω     56.00 113.00   1.00    1.00    --  108.00-111.00 -30.00   57
  9  ω     91.00 116.00   1.00    1.00    --  108.00-111.00  90.00   25
 10  ω     67.00 126.00   1.00    1.00    --  108.00 -50.00 120.00   59
 11  ω     36.00 107.00   1.00    1.00    --   54.00-125.00 -30.00   71
 12  ω     42.00 133.00   1.00    1.00    --  108.00 -37.00-120.00   91
 13  ω     88.00 170.00   1.00    1.00    --  108.00  50.00 -90.00   82
 14  ω    124.00 176.00   1.00    1.00    --  108.00 111.00-120.00   52
 15  ω     67.00 151.00   1.00    1.00    --  108.00 178.00-180.00   84
 16  ω     36.00 175.00   1.00    1.00    --  108.00   0.00  60.00  139
 17  ω     56.00 101.00   1.00    1.00    --  108.00-111.00-180.00   45
 18  ω     11.00 121.00   1.00    1.00    --   54.00  19.00 -30.00  110
 19  ω     39.00 123.00   1.00    1.00    --  108.00 -37.00  90.00   84
 20  ω     23.00  76.00   1.00    1.00    --   54.00-125.00 150.00   53
 21  ω      7.00  62.00   1.00    1.00    --   54.00 -57.00  30.00   55
 22  ω    -14.00  71.00   1.00    1.00    --   54.00 -57.00 150.00   85
 23  ω    -71.00  14.00   1.00    1.00    --    0.00 -37.00-120.00   85
 24  ω     -7.00  25.00   1.00    1.00    --    0.00 -77.00-180.00   32
 25  ω    -38.00 -12.00   1.00    1.00    --    0.00 -77.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0810425000
_diffrn_orient_matrix_UB_12      -0.0461657000
_diffrn_orient_matrix_UB_13      -0.0204351000
_diffrn_orient_matrix_UB_21      0.0551510000
_diffrn_orient_matrix_UB_22      -0.0710501000
_diffrn_orient_matrix_UB_23      -0.0254014000
_diffrn_orient_matrix_UB_31      -0.0040428000
_diffrn_orient_matrix_UB_32      -0.0435623000
_diffrn_orient_matrix_UB_33      0.0631390000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9959
_reflns_number_total             10522
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         10522
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1081P)²+6.9170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1573
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups
2. Restrained distances
 H73-C73
 0.82 with sigma of 0.01
 H73-C72
 2.02 with sigma of 0.01
 C56-C52
 1.53 with sigma of 0.01
 O1-Cl2 = O2-Cl2 = O3-Cl2 = O4-Cl2
 1.43 with sigma of 0.01
 H55-C55 = H65-C65
 0.93 with sigma of 0.01
 H73-C66 \\sim H73-C68
 with sigma of 0.01
 C72-C66 \\sim C72-C68
 with sigma of 0.01
 O1-O2 \\sim O1-O3 \\sim O1-O4 \\sim O2-O3 \\sim O2-O4 \\sim O3-O4
 with sigma of 0.01
3. Restrained planarity
 C61, C62, C63, C64, C65, H65
 with sigma of 0.01
 C51, C52, C53, C55, C56, H55
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O8(0.5) O9(0.5) C49(0.25) H49A(0.25) C50(0.25) H50A(0.25)
 C51(0.25) H51A(0.25) C52(0.25) C53(0.25) H53A(0.25) C54(0.25) H54A(0.25)
 C55(0.25) H55(0.25) C56(0.25) C58(0.25) H58A(0.25) C59(0.25) H59(0.25)
 C60(0.25) H60A(0.25) C61(0.25) H61A(0.25) C62(0.25) C63(0.25) H63A(0.25)
 C65(0.25) H65(0.25) C64(0.25) C66(0.25) H66A(0.25) C67(0.25) C68(0.25)
 H68A(0.25) C69(0.25) H69A(0.25) C70(0.25) H70A(0.25) C71(0.25) H71A(0.25)
 C72(0.25) C73(0.25) H73(0.25) Cl1(0.5) Cl1'(0.5)
6.a Riding coordinates:
 N5(H5B,H5C), N11(H11A,H11C), C49(H49A,C50), C49(H50A,C51), C49(H51A,C52,C53),
 C49(H53A,C54), C49(H54A), C55(H55), C58(H58A,C59), C58(H59,C60), C58(H60A,C61),
  C58(H61A,C62,C63), C58(H63A), C65(H65), C66(H66A,C67,C68), C66(H68A,C69),
 C66(H69A,C70), C66(H70A,C71), C66(H71A), C73(H73)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C15(H15),
 C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C35(H35),
 C39(H39), C40(H40), C41(H41), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48)
6.c Fitted hexagon refined as free rotating group:
 C49(C55,C56), C58(C65,C64,Cl1'), C66(C72,C73,Cl2,O1,O2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.6852(8) 0.5419(8) 0.6202(7) 0.272(10) Uani 1 1 d DU . .
O4 O 0.6269(8) 0.6642(6) 0.5897(5) 0.184(5) Uani 1 1 d DU . .
C1 C 1.1125(4) 0.0909(4) 0.2590(3) 0.0396(13) Uani 1 1 d . . .
H1 H 1.1406 0.0420 0.2690 0.048 Uiso 1 1 calc R . .
C2 C 1.0527(4) 0.1210(4) 0.3004(3) 0.0393(12) Uani 1 1 d . . .
H2 H 1.0416 0.0926 0.3368 0.047 Uiso 1 1 calc R . .
C3 C 1.0097(4) 0.1933(4) 0.2871(3) 0.0355(12) Uani 1 1 d . . .
C4 C 1.0361(4) 0.2356(4) 0.2342(3) 0.0379(12) Uani 1 1 d . . .
H4 H 1.0132 0.2872 0.2251 0.045 Uiso 1 1 calc R . .
C5 C 1.0961(4) 0.2012(3) 0.1955(3) 0.0361(12) Uani 1 1 d . . .
H5 H 1.1125 0.2304 0.1605 0.043 Uiso 1 1 calc R . .
C6 C 0.9378(4) 0.2243(3) 0.3251(3) 0.0327(11) Uani 1 1 d . . .
C7 C 0.9224(4) 0.1945(4) 0.3842(3) 0.0387(12) Uani 1 1 d . . .
H7 H 0.9581 0.1543 0.4007 0.046 Uiso 1 1 calc R . .
C8 C 0.8544(5) 0.2242(4) 0.4190(3) 0.0539(18) Uani 1 1 d . . .
H8 H 0.8442 0.2031 0.4582 0.065 Uiso 1 1 calc R . .
C9 C 0.8007(5) 0.2863(4) 0.3946(3) 0.0503(16) Uani 1 1 d . . .
H9 H 0.7561 0.3076 0.4179 0.060 Uiso 1 1 calc R . .
C10 C 0.8161(3) 0.3154(3) 0.3346(2) 0.0309(10) Uani 1 1 d . . .
C11 C 0.8829(4) 0.2847(3) 0.3012(3) 0.0319(11) Uani 1 1 d . . .
H11 H 0.8922 0.3045 0.2615 0.038 Uiso 1 1 calc R . .
C12 C 0.7596(3) 0.3766(3) 0.3063(2) 0.0281(10) Uani 1 1 d . . .
C13 C 0.6616(3) 0.4259(3) 0.2445(3) 0.0287(10) Uani 1 1 d . . .
C14 C 0.5913(3) 0.4341(3) 0.2003(2) 0.0316(10) Uani 1 1 d . . .
C15 C 0.5850(4) 0.5075(4) 0.1669(3) 0.0420(13) Uani 1 1 d . . .
H15 H 0.6255 0.5490 0.1715 0.050 Uiso 1 1 calc R . .
C16 C 0.5168(5) 0.5174(4) 0.1266(4) 0.0575(19) Uani 1 1 d . . .
H16 H 0.5118 0.5663 0.1043 0.069 Uiso 1 1 calc R . .
C17 C 0.4569(4) 0.4569(4) 0.1192(4) 0.0469(14) Uani 1 1 d . . .
H17 H 0.4130 0.4643 0.0910 0.056 Uiso 1 1 calc R . .
C18 C 0.4610(4) 0.3837(3) 0.1537(3) 0.0356(12) Uani 1 1 d . . .
C19 C 0.5292(3) 0.3742(3) 0.1939(3) 0.0318(11) Uani 1 1 d . . .
H19 H 0.5333 0.3260 0.2171 0.038 Uiso 1 1 calc R . .
C20 C 0.3960(3) 0.3171(3) 0.1458(3) 0.0330(11) Uani 1 1 d . . .
C21 C 0.3831(4) 0.2571(4) 0.1908(3) 0.0406(13) Uani 1 1 d . . .
H21 H 0.4125 0.2597 0.2280 0.049 Uiso 1 1 calc R . .
C22 C 0.3267(4) 0.1940(4) 0.1797(3) 0.0423(14) Uani 1 1 d . . .
H22 H 0.3199 0.1540 0.2102 0.051 Uiso 1 1 calc R . .
C23 C 0.2918(4) 0.2444(3) 0.0855(3) 0.0365(12) Uani 1 1 d . . .
H23 H 0.2608 0.2411 0.0491 0.044 Uiso 1 1 calc R . .
C24 C 0.3479(4) 0.3105(4) 0.0933(3) 0.0375(12) Uani 1 1 d . . .
H24 H 0.3526 0.3505 0.0626 0.045 Uiso 1 1 calc R . .
C25 C 0.3325(4) 0.8554(4) 0.4808(3) 0.0373(12) Uani 1 1 d . . .
H25 H 0.2821 0.8822 0.4704 0.045 Uiso 1 1 calc R . .
C26 C 0.3627(4) 0.7936(4) 0.4416(3) 0.0366(12) Uani 1 1 d . . .
H26 H 0.3326 0.7808 0.4059 0.044 Uiso 1 1 calc R . .
C27 C 0.4359(3) 0.7515(3) 0.4550(3) 0.0334(11) Uani 1 1 d . . .
C28 C 0.4813(4) 0.7797(4) 0.5068(3) 0.0384(13) Uani 1 1 d . . .
H28 H 0.5344 0.7572 0.5161 0.046 Uiso 1 1 calc R . .
C29 C 0.4471(4) 0.8410(4) 0.5441(3) 0.0375(12) Uani 1 1 d . . .
H29 H 0.4773 0.8573 0.5790 0.045 Uiso 1 1 calc R . .
C30 C 0.4668(3) 0.6794(4) 0.4191(3) 0.0335(11) Uani 1 1 d . . .
C31 C 0.4373(4) 0.6625(4) 0.3602(3) 0.0394(13) Uani 1 1 d . . .
H31 H 0.3978 0.6978 0.3421 0.047 Uiso 1 1 calc R . .
C32 C 0.4654(4) 0.5949(5) 0.3282(3) 0.0486(15) Uani 1 1 d . . .
H32 H 0.4455 0.5853 0.2884 0.058 Uiso 1 1 calc R . .
C33 C 0.5238(4) 0.5401(4) 0.3548(3) 0.0370(12) Uani 1 1 d . . .
H33 H 0.5417 0.4934 0.3334 0.044 Uiso 1 1 calc R . .
C34 C 0.5546(3) 0.5562(4) 0.4135(2) 0.0315(10) Uani 1 1 d . . .
C35 C 0.5262(3) 0.6257(3) 0.4457(3) 0.0315(11) Uani 1 1 d . . .
H35 H 0.5470 0.6363 0.4851 0.038 Uiso 1 1 calc R . .
C36 C 0.6172(3) 0.5018(3) 0.4442(3) 0.0295(10) Uani 1 1 d . . .
C37 C 0.6677(3) 0.4062(3) 0.5047(3) 0.0301(11) Uani 1 1 d . . .
C38 C 0.6775(3) 0.3362(3) 0.5475(3) 0.0329(11) Uani 1 1 d . . .
C39 C 0.7489(4) 0.3342(4) 0.5848(3) 0.0492(16) Uani 1 1 d . . .
H39 H 0.7889 0.3765 0.5824 0.059 Uiso 1 1 calc R . .
C40 C 0.7612(5) 0.2697(4) 0.6257(4) 0.0578(19) Uani 1 1 d . . .
H40 H 0.8087 0.2692 0.6514 0.069 Uiso 1 1 calc R . .
C41 C 0.7031(4) 0.2065(4) 0.6283(4) 0.0534(17) Uani 1 1 d . . .
H41 H 0.7121 0.1630 0.6556 0.064 Uiso 1 1 calc R . .
C42 C 0.6302(4) 0.2059(3) 0.5907(3) 0.0375(12) Uani 1 1 d . . .
C43 C 0.6173(4) 0.2717(4) 0.5500(3) 0.0372(12) Uani 1 1 d . . .
H43 H 0.5693 0.2728 0.5248 0.045 Uiso 1 1 calc R . .
C44 C 0.5659(4) 0.1393(4) 0.5963(3) 0.0388(13) Uani 1 1 d . . .
C45 C 0.5564(4) 0.0930(4) 0.6497(3) 0.0427(13) Uani 1 1 d . . .
H45 H 0.5944 0.0999 0.6822 0.051 Uiso 1 1 calc R . .
C46 C 0.4898(4) 0.0361(4) 0.6548(3) 0.0435(14) Uani 1 1 d . . .
H46 H 0.4837 0.0072 0.6917 0.052 Uiso 1 1 calc R . .
C47 C 0.4446(4) 0.0645(4) 0.5569(3) 0.0501(15) Uani 1 1 d . . .
H47 H 0.4070 0.0549 0.5245 0.060 Uiso 1 1 calc R . .
C48 C 0.5077(4) 0.1223(4) 0.5491(3) 0.0493(16) Uani 1 1 d . . .
H48 H 0.5119 0.1505 0.5118 0.059 Uiso 1 1 calc R . .
Cd1 Cd 0.80588(2) 0.560548(19) 0.380372(17) 0.02748(11) Uani 1 1 d . . .
N1 N 1.1320(3) 0.1272(3) 0.2064(2) 0.0345(10) Uani 1 1 d . . .
N2 N 0.7578(3) 0.4572(3) 0.3132(2) 0.0299(9) Uani 1 1 d . . .
N3 N 0.6959(3) 0.4897(3) 0.2739(2) 0.0322(9) Uani 1 1 d . . .
N4 N 0.6998(3) 0.3550(2) 0.2634(2) 0.0323(9) Uani 1 1 d . . .
N5 N 0.6836(4) 0.2754(3) 0.2409(3) 0.0505(14) Uani 1 1 d . . .
H5B H 0.6533 0.2474 0.2687 0.076 Uiso 1 1 d R . .
H5C H 0.7327 0.2495 0.2342 0.076 Uiso 1 1 d R . .
N6 N 0.2808(3) 0.1859(3) 0.1279(2) 0.0369(10) Uani 1 1 d . . .
N7 N 0.3722(3) 0.8780(3) 0.5322(2) 0.0360(11) Uani 1 1 d . . .
N8 N 0.7005(3) 0.5077(3) 0.4434(2) 0.0316(9) Uani 1 1 d . . .
N9 N 0.7333(3) 0.4459(3) 0.4818(2) 0.0324(9) Uani 1 1 d . . .
N10 N 0.5943(3) 0.4391(3) 0.4820(2) 0.0320(9) Uani 1 1 d . . .
N11 N 0.5107(3) 0.4153(4) 0.4991(3) 0.0526(15) Uani 1 1 d . . .
H11A H 0.4800 0.4603 0.5070 0.079 Uiso 1 1 d R . .
H11C H 0.4868 0.3872 0.4684 0.079 Uiso 1 1 d R . .
N12 N 0.4349(3) 0.0212(3) 0.6097(2) 0.0375(11) Uani 1 1 d . . .
O5 O 0.5810(7) 0.3271(6) 0.3693(5) 0.125(3) Uiso 1 1 d . . .
O6 O 0.4827(6) 0.2350(6) 0.4204(4) 0.105(3) Uiso 1 1 d . . .
O7 O 0.5009(7) 0.2249(7) 0.3164(5) 0.121(3) Uiso 1 1 d . . .
O8 O 0.4614(13) 0.3416(12) 0.3572(8) 0.114(5) Uiso 0.50 1 d P . .
O9 O 0.607(2) 0.2177(19) 0.3887(14) 0.190(11) Uiso 0.50 1 d P . .
C49 C 0.2007(12) 0.5842(12) 0.2923(7) 0.058(7) Uiso 0.25 1 d PG A 1
H49A H 0.1827 0.5944 0.2506 0.070 Uiso 0.25 1 d PR A 1
C50 C 0.1708(13) 0.6336(12) 0.3400(10) 0.055(7) Uiso 0.25 1 d PG A 1
H50A H 0.1318 0.6778 0.3314 0.066 Uiso 0.25 1 d PR A 1
C51 C 0.1973(13) 0.6190(11) 0.4002(8) 0.069(8) Uiso 0.25 1 d PGD A 1
H51A H 0.1766 0.6531 0.4332 0.083 Uiso 0.25 1 d PR A 1
C52 C 0.2537(10) 0.5549(11) 0.4127(7) 0.064(7) Uiso 0.25 1 d PGD A 1
C53 C 0.2837(11) 0.5055(11) 0.3649(9) 0.059(7) Uiso 0.25 1 d PGD A 1
H53A H 0.3227 0.4613 0.3735 0.071 Uiso 0.25 1 d PR A 1
C54 C 0.2572(13) 0.5201(12) 0.3047(7) 0.065(9) Uiso 0.25 1 d PG A 1
H54A H 0.2779 0.4860 0.2717 0.078 Uiso 0.25 1 d PR A 1
C55 C 0.307(2) 0.524(2) 0.5256(17) 0.073(9) Uiso 0.25 1 d PD A 1
H55 H 0.3162 0.5247 0.5715 0.088 Uiso 0.25 1 d PRD A 1
C56 C 0.286(3) 0.534(3) 0.4776(14) 0.109(18) Uiso 0.25 1 d PD A 1
C58 C 0.2843(7) 0.4287(7) 0.2571(6) 0.027(4) Uiso 0.25 1 d PG B 2
H58A H 0.3334 0.3951 0.2655 0.033 Uiso 0.25 1 d PR B 2
C59 C 0.2281(8) 0.4060(6) 0.2105(5) 0.034(4) Uiso 0.25 1 d PG B 2
H59 H 0.2385 0.3587 0.1872 0.041 Uiso 0.25 1 d PR B 2
C60 C 0.1564(7) 0.4538(8) 0.1988(5) 0.033(4) Uiso 0.25 1 d PG . 2
H60A H 0.1176 0.4381 0.1666 0.039 Uiso 0.25 1 d PR B 2
C61 C 0.1409(7) 0.5244(7) 0.2336(5) 0.030(4) Uiso 0.25 1 d PGD . 2
H61A H 0.0914 0.5575 0.2254 0.036 Uiso 0.25 1 d PR B 2
C62 C 0.1971(7) 0.5471(5) 0.2801(4) 0.025(3) Uiso 0.25 1 d PGD B 2
C63 C 0.2688(7) 0.4993(7) 0.2919(5) 0.025(4) Uiso 0.25 1 d PGD B 2
H63A H 0.3076 0.5150 0.3241 0.030 Uiso 0.25 1 d PR B 2
C65 C 0.1663(15) 0.6818(15) 0.3461(10) 0.041(5) Uiso 0.25 1 d PD B 2
H65 H 0.1649 0.7268 0.3729 0.049 Uiso 0.25 1 d PRD B 2
C64 C 0.1809(12) 0.6179(13) 0.3146(8) 0.026(4) Uiso 0.25 1 d PD B 2
C66 C 0.3283(10) 0.5711(9) 0.5254(6) 0.035(4) Uiso 0.25 1 d PGD C 2
H66A H 0.3697 0.6147 0.5277 0.042 Uiso 0.25 1 d PR C 2
C67 C 0.3143(11) 0.5223(10) 0.5772(6) 0.066(8) Uiso 0.25 1 d PG C 2
C68 C 0.2543(11) 0.4591(9) 0.5752(6) 0.037(5) Uiso 0.25 1 d PGD C 2
H68A H 0.2446 0.4253 0.6109 0.044 Uiso 0.25 1 d PR C 2
C69 C 0.2084(11) 0.4448(11) 0.5214(8) 0.052(6) Uiso 0.25 1 d PG C 2
H69A H 0.1670 0.4012 0.5200 0.063 Uiso 0.25 1 d PR C 2
C70 C 0.2224(14) 0.4937(14) 0.4696(7) 0.084(11) Uiso 0.25 1 d PG C 2
H70A H 0.1907 0.4838 0.4325 0.101 Uiso 0.25 1 d PR C 2
C71 C 0.2824(14) 0.5569(13) 0.4716(6) 0.074(11) Uiso 0.25 1 d PG C 2
H71A H 0.2921 0.5906 0.4359 0.088 Uiso 0.25 1 d PR C 2
C72 C 0.3518(17) 0.5426(14) 0.6310(12) 0.052(6) Uiso 0.25 1 d PD . 2
C73 C 0.389(3) 0.555(3) 0.6760(15) 0.108(15) Uiso 0.25 1 d PD . 2
H73 H 0.4224 0.5593 0.7078 0.130 Uiso 0.25 1 d PRD . 2
Cl2 Cl 0.6097(2) 0.59874(18) 0.62318(13) 0.1054(10) Uani 1 1 d D . .
O1 O 0.5856(6) 0.6001(5) 0.6821(3) 0.123(3) Uani 1 1 d DU . .
O2 O 0.5477(9) 0.5457(8) 0.5901(5) 0.230(7) Uani 1 1 d DU . .
Cl1 Cl 0.5302(9) 0.2627(9) 0.3742(5) 0.093(4) Uani 0.50 1 d P . .
Cl1' Cl 0.5133(8) 0.2732(6) 0.3637(5) 0.066(2) Uani 0.50 1 d P . .


_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
O3 Cl2 1.501(8) . ?
O4 Cl2 1.312(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(8) . ?
C1 N1 1.318(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(8) . ?
C3 C4 1.398(9) . ?
C3 C6 1.485(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(8) . ?
C5 H5 0.9300 . ?
C5 N1 1.344(7) . ?
C6 C7 1.388(8) . ?
C6 C11 1.402(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.414(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(8) . ?
C10 C11 1.366(8) . ?
C10 C12 1.464(7) . ?
C11 H11 0.9300 . ?
C12 N2 1.313(7) . ?
C12 N4 1.366(7) . ?
C13 C14 1.467(7) . ?
C13 N3 1.326(7) . ?
C13 N4 1.359(7) . ?
C14 C15 1.394(8) . ?
C14 C19 1.382(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(8) . ?
C18 C19 1.389(8) . ?
C18 C20 1.494(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(8) . ?
C20 C24 1.371(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(9) . ?
C22 H22 0.9300 . ?
C22 N6 1.340(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(8) . ?
C23 N6 1.331(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.394(8) . ?
C25 N7 1.328(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(8) . ?
C27 C28 1.406(8) . ?
C27 C30 1.484(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(8) . ?
C29 H29 0.9300 . ?
C29 N7 1.345(7) . ?
C30 C31 1.386(8) . ?
C30 C35 1.399(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.401(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(8) . ?
C34 C35 1.395(8) . ?
C34 C36 1.478(7) . ?
C35 H35 0.9300 . ?
C36 N8 1.311(7) . ?
C36 N10 1.352(7) . ?
C37 C38 1.471(7) . ?
C37 N9 1.312(7) . ?
C37 N10 1.362(7) . ?
C38 C39 1.382(8) . ?
C38 C43 1.411(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.371(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.405(9) . ?
C42 C43 1.397(8) . ?
C42 C44 1.482(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(9) . ?
C44 C48 1.399(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.398(8) . ?
C46 H46 0.9300 . ?
C46 N12 1.326(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.372(9) . ?
C47 N12 1.351(8) . ?
C48 H48 0.9300 . ?
Cd1 N1 2.378(5) 4_755 ?
Cd1 N2 2.341(4) . ?
Cd1 N6 2.449(5) 4_655 ?
Cd1 N7 2.380(5) 3_566 ?
Cd1 N8 2.309(5) . ?
Cd1 N12 2.428(5) 3_556 ?
N1 Cd1 2.378(5) 4_745 ?
N2 N3 1.395(6) . ?
N4 N5 1.400(6) . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8898 . ?
N6 Cd1 2.449(5) 4_645 ?
N7 Cd1 2.380(5) 3_466 ?
N8 N9 1.398(6) . ?
N10 N11 1.417(6) . ?
N11 H11A 0.8899 . ?
N11 H11C 0.8899 . ?
N12 Cd1 2.428(5) 3_456 ?
O5 Cl1 1.316(16) . ?
O5 Cl1' 1.380(15) . ?
O6 Cl1 1.327(16) . ?
O6 Cl1' 1.457(15) . ?
O7 Cl1 1.467(15) . ?
O7 Cl1' 1.303(14) . ?
O8 Cl1 1.71(2) . ?
O8 Cl1' 1.38(2) . ?
O9 Cl1 1.44(3) . ?
O9 Cl1' 1.81(3) . ?
C49 H49A 0.9601 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 H50A 0.9600 . ?
C50 C51 1.3900 . ?
C51 H51A 0.9600 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C56 1.535(11) . ?
C52 H71A 0.9742 . ?
C53 H53A 0.9599 . ?
C53 C54 1.3900 . ?
C53 H63A 0.9738 . ?
C54 H54A 0.9599 . ?
C54 H63A 0.8999 . ?
C55 H55 1.0041 . ?
C55 C56 1.10(4) . ?
C56 H71A 1.2880 . ?
C58 H54A 0.9852 . ?
C58 H58A 0.9600 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60A 0.9602 . ?
C60 C61 1.3900 . ?
C60 C72 1.48(3) 2_564 ?
C60 C73 0.88(4) 2_564 ?
C61 H61A 0.9601 . ?
C61 C62 1.3900 . ?
C61 C73 1.85(3) 2_564 ?
C62 H49A 1.0216 . ?
C62 C63 1.3900 . ?
C62 C64 1.39(2) . ?
C63 H54A 0.5077 . ?
C63 H63A 0.9600 . ?
C65 H50A 0.6325 . ?
C65 H65 0.9306 . ?
C65 C64 1.26(4) . ?
C64 H50A 1.2909 . ?
C66 H55 1.2638 . ?
C66 H66A 0.9599 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 H55 0.1332 . ?
C67 C68 1.3900 . ?
C67 C72 1.35(3) . ?
C68 H68A 0.9599 . ?
C68 C69 1.3900 . ?
C69 H69A 0.9601 . ?
C69 C70 1.3900 . ?
C70 H70A 0.9601 . ?
C70 C71 1.3900 . ?
C71 H71A 0.9600 . ?
C72 C60 1.48(3) 2_565 ?
C72 C73 1.157(11) . ?
C73 C60 0.88(7) 2_565 ?
C73 C61 1.85(5) 2_565 ?
C73 H73 0.8687 . ?
Cl2 O1 1.333(7) . ?
Cl2 O2 1.483(8) . ?

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
C2 C1 H1 118.0 . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.0(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 116.1(5) . . ?
C2 C3 C6 122.8(5) . . ?
C4 C3 C6 121.0(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 118.7 . . ?
N1 C5 C4 122.6(6) . . ?
N1 C5 H5 118.7 . . ?
C7 C6 C3 121.8(5) . . ?
C7 C6 C11 118.4(5) . . ?
C11 C6 C3 119.8(5) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C12 120.6(5) . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 C12 119.3(5) . . ?
C6 C11 H11 119.0 . . ?
C10 C11 C6 121.9(5) . . ?
C10 C11 H11 119.0 . . ?
N2 C12 C10 129.6(5) . . ?
N2 C12 N4 108.5(5) . . ?
N4 C12 C10 121.8(4) . . ?
N3 C13 C14 123.3(5) . . ?
N3 C13 N4 109.4(4) . . ?
N4 C13 C14 127.3(5) . . ?
C15 C14 C13 118.0(5) . . ?
C19 C14 C13 122.2(5) . . ?
C19 C14 C15 119.7(5) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(6) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C20 121.1(5) . . ?
C19 C18 C17 117.6(5) . . ?
C19 C18 C20 121.2(5) . . ?
C14 C19 C18 121.9(5) . . ?
C14 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C21 C20 C18 121.5(5) . . ?
C24 C20 C18 121.9(5) . . ?
C24 C20 C21 116.6(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 117.8 . . ?
N6 C22 C21 124.5(6) . . ?
N6 C22 H22 117.8 . . ?
C24 C23 H23 118.5 . . ?
N6 C23 H23 118.5 . . ?
N6 C23 C24 123.0(5) . . ?
C20 C24 C23 120.5(5) . . ?
C20 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 H25 118.4 . . ?
N7 C25 H25 118.4 . . ?
N7 C25 C26 123.2(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(6) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 115.8(5) . . ?
C26 C27 C30 123.8(5) . . ?
C28 C27 C30 120.4(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 118.5 . . ?
N7 C29 C28 123.0(6) . . ?
N7 C29 H29 118.5 . . ?
C31 C30 C27 121.9(5) . . ?
C31 C30 C35 118.7(5) . . ?
C35 C30 C27 119.4(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 C36 122.2(5) . . ?
C35 C34 C36 117.8(5) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.5(5) . . ?
C34 C35 H35 119.8 . . ?
N8 C36 C34 127.9(5) . . ?
N8 C36 N10 109.2(5) . . ?
N10 C36 C34 122.8(5) . . ?
N9 C37 C38 122.2(5) . . ?
N9 C37 N10 109.7(5) . . ?
N10 C37 C38 128.1(5) . . ?
C39 C38 C37 118.2(5) . . ?
C39 C38 C43 120.2(5) . . ?
C43 C38 C37 121.6(5) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(6) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(6) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.6(6) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C44 120.9(5) . . ?
C43 C42 C41 118.7(5) . . ?
C43 C42 C44 120.4(5) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 C38 119.4(5) . . ?
C42 C43 H43 120.3 . . ?
C45 C44 C42 122.3(6) . . ?
C45 C44 C48 115.7(6) . . ?
C48 C44 C42 121.9(6) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 118.4 . . ?
N12 C46 C45 123.2(6) . . ?
N12 C46 H46 118.4 . . ?
C48 C47 H47 118.7 . . ?
N12 C47 H47 118.7 . . ?
N12 C47 C48 122.7(6) . . ?
C44 C48 H48 119.5 . . ?
C47 C48 C44 121.0(6) . . ?
C47 C48 H48 119.5 . . ?
N1 Cd1 N6 78.13(16) 4_755 4_655 ?
N1 Cd1 N7 105.14(16) 4_755 3_566 ?
N1 Cd1 N12 88.55(17) 4_755 3_556 ?
N2 Cd1 N1 87.95(16) . 4_755 ?
N2 Cd1 N6 111.50(16) . 4_655 ?
N2 Cd1 N7 159.11(16) . 3_566 ?
N2 Cd1 N12 86.30(15) . 3_556 ?
N7 Cd1 N6 87.45(17) 3_566 4_655 ?
N7 Cd1 N12 77.99(17) 3_566 3_556 ?
N8 Cd1 N1 158.41(16) . 4_755 ?
N8 Cd1 N2 82.65(16) . . ?
N8 Cd1 N6 87.28(16) . 4_655 ?
N8 Cd1 N7 89.83(16) . 3_566 ?
N8 Cd1 N12 110.07(16) . 3_556 ?
N12 Cd1 N6 157.04(15) 3_556 4_655 ?
C1 N1 C5 116.9(5) . . ?
C1 N1 Cd1 125.3(4) . 4_745 ?
C5 N1 Cd1 115.9(4) . 4_745 ?
C12 N2 Cd1 140.6(4) . . ?
C12 N2 N3 108.6(4) . . ?
N3 N2 Cd1 109.6(3) . . ?
C13 N3 N2 106.5(4) . . ?
C12 N4 N5 126.7(5) . . ?
C13 N4 C12 107.0(4) . . ?
C13 N4 N5 126.3(5) . . ?
N4 N5 H5B 109.3 . . ?
N4 N5 H5C 109.4 . . ?
H5B N5 H5C 109.5 . . ?
C22 N6 Cd1 116.2(4) . 4_645 ?
C23 N6 C22 116.1(5) . . ?
C23 N6 Cd1 127.6(4) . 4_645 ?
C25 N7 C29 116.7(5) . . ?
C25 N7 Cd1 125.3(4) . 3_466 ?
C29 N7 Cd1 114.5(4) . 3_466 ?
C36 N8 Cd1 138.5(4) . . ?
C36 N8 N9 107.9(4) . . ?
N9 N8 Cd1 110.7(3) . . ?
C37 N9 N8 106.6(4) . . ?
C36 N10 C37 106.6(4) . . ?
C36 N10 N11 127.6(4) . . ?
C37 N10 N11 125.7(4) . . ?
N10 N11 H11A 109.2 . . ?
N10 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
C46 N12 C47 117.2(5) . . ?
C46 N12 Cd1 125.2(4) . 3_456 ?
C47 N12 Cd1 116.9(4) . 3_456 ?
Cl1 O5 Cl1' 16.3(9) . . ?
Cl1 O6 Cl1' 15.1(10) . . ?
Cl1' O7 Cl1 14.6(10) . . ?
Cl1' O8 Cl1 7.6(7) . . ?
Cl1 O9 Cl1' 4.9(9) . . ?
C50 C49 H49A 120.1 . . ?
C50 C49 C54 120.0 . . ?
C54 C49 H49A 119.9 . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C56 124(3) . . ?
C51 C52 H70A 101.3 . . ?
C51 C52 H71A 93.0 . . ?
C53 C52 C56 116(3) . . ?
C53 C52 H70A 89.8 . . ?
C53 C52 H71A 121.1 . . ?
C56 C52 H70A 78.5 . . ?
C56 C52 H71A 56.6 . . ?
H70A C52 H71A 132.8 . . ?
C52 C53 H53A 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H63A 135.8 . . ?
H53A C53 H63A 92.7 . . ?
C54 C53 H53A 120.0 . . ?
C54 C53 H63A 40.1 . . ?
C49 C54 H54A 120.0 . . ?
C49 C54 H63A 136.1 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C53 C54 H63A 44.2 . . ?
H54A C54 H63A 89.8 . . ?
C56 C55 H55 166.3 . . ?
C52 C56 H71A 39.2 . . ?
C55 C56 C52 175(7) . . ?
C55 C56 H71A 138.6 . . ?
H54A C58 H58A 123.6 . . ?
C59 C58 H54A 114.7 . . ?
C59 C58 H58A 119.9 . . ?
C59 C58 C63 120.0 . . ?
C63 C58 H54A 15.0 . . ?
C63 C58 H58A 120.1 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 C72 106.0(13) . 2_564 ?
C61 C60 H60A 120.0 . . ?
C61 C60 C72 119.5(12) . 2_564 ?
C72 C60 H60A 39.8 2_564 . ?
C73 C60 C59 132(3) 2_564 . ?
C73 C60 H60A 15.0 2_564 . ?
C73 C60 C61 107(3) 2_564 . ?
C73 C60 C72 51.5(15) 2_564 2_564 ?
H49A C61 H61A 88.7 . . ?
C60 C61 H49A 138.4 . . ?
C60 C61 H61A 120.0 . . ?
C60 C61 C73 27.0(17) . 2_564 ?
C62 C61 H49A 43.6 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C62 C61 C73 146.5(18) . 2_564 ?
C73 C61 H49A 152.2 2_564 . ?
C73 C61 H61A 93.3 2_564 . ?
C61 C62 H49A 66.6 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 C64 119.5(11) . . ?
C63 C62 H49A 135.4 . . ?
C63 C62 C64 120.5(11) . . ?
C64 C62 H49A 71.4 . . ?
H54A C63 H63A 124.0 . . ?
C58 C63 H54A 30.2 . . ?
C58 C63 H63A 120.0 . . ?
C62 C63 H54A 107.7 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63A 120.0 . . ?
H50A C65 H65 111.9 . . ?
C64 C65 H50A 78.4 . . ?
C64 C65 H65 169.6 . . ?
H49A C64 H50A 118.8 . . ?
C62 C64 H49A 42.3 . . ?
C62 C64 H50A 151.5 . . ?
C65 C64 H49A 138.0 . . ?
C65 C64 H50A 28.7 . . ?
C65 C64 C62 180(2) . . ?
H55 C66 H66A 119.9 . . ?
C67 C66 H55 1.8 . . ?
C67 C66 H66A 118.9 . . ?
C67 C66 C71 120.0 . . ?
C71 C66 H55 119.0 . . ?
C71 C66 H66A 121.1 . . ?
C66 C67 H55 17.8 . . ?
C68 C67 H55 109.9 . . ?
C68 C67 C66 120.0 . . ?
C72 C67 H55 129.3 . . ?
C72 C67 C66 119.4(5) . . ?
C72 C67 C68 120.2(5) . . ?
H55 C68 H68A 124.8 . . ?
C67 C68 H55 5.0 . . ?
C67 C68 H68A 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H55 115.2 . . ?
C69 C68 H68A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69A 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70A 120.0 . . ?
C66 C71 H71A 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C60 C72 H55 150.3 2_565 . ?
C67 C72 H55 4.1 . . ?
C67 C72 C60 146(3) . 2_565 ?
C73 C72 H55 172.4 . . ?
C73 C72 C60 37(4) . 2_565 ?
C73 C72 C67 174(4) . . ?
C60 C73 C61 46(3) 2_565 2_565 ?
C60 C73 C72 92(4) 2_565 . ?
C60 C73 H73 93.2 2_565 . ?
C61 C73 H73 70.8 2_565 . ?
C72 C73 C61 108(3) . 2_565 ?
C72 C73 H73 171.5 . . ?
O4 Cl2 O3 107.9(6) . . ?
O4 Cl2 O1 125.2(6) . . ?
O4 Cl2 O2 109.5(5) . . ?
O1 Cl2 O3 106.1(5) . . ?
O1 Cl2 O2 106.6(6) . . ?
O2 Cl2 O3 98.3(5) . . ?
O5 Cl1 O6 131.9(13) . . ?
O5 Cl1 O7 116.9(11) . . ?
O5 Cl1 O8 77.0(10) . . ?
O5 Cl1 O9 84.8(15) . . ?
O6 Cl1 O7 109.1(10) . . ?
O6 Cl1 O8 93.4(12) . . ?
O6 Cl1 O9 97.8(14) . . ?
O7 Cl1 O8 85.9(10) . . ?
O9 Cl1 O7 103.8(17) . . ?
O9 Cl1 O8 161.7(16) . . ?
O5 Cl1' O6 116.6(9) . . ?
O5 Cl1' O8 87.5(11) . . ?
O5 Cl1' O9 70.1(12) . . ?
O6 Cl1' O9 78.8(11) . . ?
O7 Cl1' O5 124.3(12) . . ?
O7 Cl1' O6 111.0(9) . . ?
O7 Cl1' O8 108.1(11) . . ?
O7 Cl1' O9 93.5(12) . . ?
O8 Cl1' O6 103.4(12) . . ?
O8 Cl1' O9 155.3(14) . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.681
_oxdiff_exptl_absorpt_empirical_full_min 0.671
