# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

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

data_exp_1339_auto
_database_code_depnum_ccdc_archive 'CCDC 2299375'
loop_
_audit_author_name
_audit_author_address
'Dr. Julia Bruno-Colmenarez'
;University College Dublin
Ireland
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-06-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76.41 H60 N4 O2 Zn, 2(C Cl2), 2(C)'
_chemical_formula_sum            'C80.41 H60 Cl4 N4 O2 Zn'
_chemical_formula_weight         1321.37
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         C80H76Cl4N4O2Zn
_chemical_oxdiff_usercomment     V-464_VivekKumar_GuiryGroup
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'
Zn Zn -1.5491 0.6778 '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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   14.39140(10)
_cell_length_b                   14.39140(10)
_cell_length_c                   27.12110(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4864.56(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    52775
_cell_measurement_temperature    108(5)
_cell_measurement_theta_max      76.2910
_cell_measurement_theta_min      1.6270
_shelx_estimated_absorpt_T_max   0.582
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    2.456
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.75a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2053
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.1238
-1 1 1 0.1321
-3 -6 5 0.2021
5 4 -6 0.1531
-8 8 -4 0.1032
6 3 3 0.1447
8 -8 4 0.1539
-7 -2 -3 0.1937
6 -9 4 0.1568
-1 -7 0 0.1787
1 0 -18 0.0967
-1 0 18 0.1506
0 6 12 0.1524
0 8 0 0.1617
0 -8 -7 0.1695

_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.247
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9988 -0.9991 -0.9968 0.0360 0.1163 -0.0602
-0.9988 0.9991 0.9968 -0.0360 -0.1163 0.0602
-3.2610 -5.6473 4.6376 -0.1008 -0.4096 -0.9067
4.5850 4.1638 -6.1638 0.1399 0.5727 0.8077
-7.7803 7.8991 -4.3326 -0.7548 -0.4107 0.5114
6.0138 3.0658 2.6183 0.5934 0.3197 0.7387
7.8272 -7.8491 4.3510 0.7595 0.4132 -0.5024
-6.8276 -1.9201 -3.0969 -0.6720 -0.3626 -0.6457
5.8703 -9.0190 3.5127 0.5662 0.3091 -0.7641
-1.4058 -7.2975 -0.0878 -0.1459 -0.0763 -0.9864
0.5331 -0.2129 -17.5750 -0.6484 0.7599 0.0472
-0.5332 0.2245 17.5751 0.6484 -0.7599 -0.0458
-0.4463 6.2188 11.7921 0.4536 -0.5346 0.7130
-0.1199 8.1521 0.0315 0.0261 -0.0346 0.9991
0.3267 -7.5455 -7.1853 -0.2879 0.3411 -0.8949

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            66795
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.417
_diffrn_reflns_theta_min         3.546
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  30.00   1.00    2.08    --  -42.20  55.00 -67.00  100
  2  ω     33.00 146.00   1.00    8.29    --  112.00 -82.00 161.00  113
  3  ω    103.00 178.00   1.00    8.29    --  112.00  80.00 106.00   75
  4  ω     34.00 145.00   1.00    8.29    --  112.00 -80.00 -16.00  111
  5  ω   -117.00 -18.00   1.00    2.08    --  -42.20 -37.00 150.00   99
  6  ω    -67.00  32.00   1.00    2.08    --  -42.20  37.00-150.00   99
  7  ω     27.00  96.00   1.00    2.08    --   42.20-125.00-150.00   69
  8  ω     14.00 114.00   1.00    2.08    --   42.20  55.00 -67.00  100
  9  ω     39.00 109.00   1.00    8.29    --  112.00-111.00 -90.00   70
 10  ω    104.00 178.00   1.00    8.29    --  112.00 111.00 -90.00   74
 11  ω     39.00 109.00   1.00    8.29    --  112.00-111.00 -30.00   70
 12  ω    103.00 178.00   1.00    8.29    --  112.00  77.00-150.00   75
 13  ω     83.00 178.00   1.00    8.29    --  112.00  61.00  30.00   95
 14  ω     29.00 107.00   1.00    8.29    --  112.00 -94.00 120.00   78
 15  ω     86.00 178.00   1.00    8.29    --  112.00  45.00-180.00   92
 16  ω     39.00 109.00   1.00    8.29    --  112.00-111.00  30.00   70
 17  ω     86.00 178.00   1.00    8.29    --  112.00  45.00  90.00   92
 18  ω     39.00 109.00   1.00    8.29    --  112.00-111.00  90.00   70
 19  ω     29.00 107.00   1.00    8.29    --  112.00 -94.00-180.00   78
 20  ω    103.00 178.00   1.00    8.29    --  112.00  77.00 150.00   75
 21  ω     86.00 178.00   1.00    8.29    --  112.00  45.00  60.00   92
 22  ω     39.00 138.00   1.00    8.29    --  112.00 -45.00  60.00   99
 23  ω     39.00 138.00   1.00    8.29    --  112.00 -45.00   0.00   99
 24  ω   -114.00 -14.00   1.00    2.08    --  -42.20 -57.00 -30.00  100
 25  ω   -114.00 -14.00   1.00    2.08    --  -42.20 -57.00  60.00  100
 26  ω      6.00  55.00   1.00    2.08    --   42.20 -99.00  30.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0794408000
_diffrn_orient_matrix_UB_12      0.0042147000
_diffrn_orient_matrix_UB_13      0.0392496000
_diffrn_orient_matrix_UB_21      0.0725476000
_diffrn_orient_matrix_UB_22      -0.0030226000
_diffrn_orient_matrix_UB_23      -0.0409985000
_diffrn_orient_matrix_UB_31      0.0609093000
_diffrn_orient_matrix_UB_32      0.1234576000
_diffrn_orient_matrix_UB_33      -0.0023355000
_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'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6727
_reflns_number_total             6788
_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       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2916 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+1.6999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C1A_1, C3B_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2BB_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A_1, C1B_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2BB_1, C2BA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Cl1(0.6) Cl2(0.4)
4.a Ternary CH refined with riding coordinates:
 C26(H26), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C10(H10A,H10B), C9(H9A,H9B), C16(H16A,H16B), C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C30(H30), C29(H29), C28(H28), C35(H35), C12(H12), C2(H2),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C8(H8), C7(H7), C5(H5),
 C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2BA C 1.0619(5) 0.6919(5) 0.5923(3) 0.055(3) Uani 0.613(18) 1 d . . . A 1
Cl1 Cl 0.1804(3) 0.4558(3) 0.45651(13) 0.0918(12) Uani 0.6 1 d . . P B 1
Cl2 Cl 0.1488(4) 0.4770(5) 0.4580(2) 0.0709(11) Uani 0.4 1 d . . P B 2
H36 H 1.295(4) 0.918(3) 0.6104(15) 0.051(10) Uiso 1 1 d . . . . .
Zn1_1 Zn 0.79963(3) 0.79963(3) 0.500000 0.02126(12) Uani 1 2 d S T P . .
O1_1 O 0.73430(15) 0.74336(15) 0.43703(7) 0.0309(4) Uani 1 1 d . . . . .
N1_1 N 0.93698(16) 0.80749(16) 0.48177(7) 0.0208(4) Uani 1 1 d . . . . .
N2_1 N 1.05510(17) 0.82458(17) 0.42385(7) 0.0230(4) Uani 1 1 d . . . . .
C27_1 C 1.1261(2) 1.0212(2) 0.43128(10) 0.0325(6) Uani 1 1 d . . . . .
C32_1 C 1.2129(3) 1.1202(3) 0.44366(14) 0.0520(10) Uani 1 1 d . . . . .
H32_1 H 1.268342 1.124552 0.464301 0.062 Uiso 1 1 calc R U . . .
C31_1 C 1.2180(4) 1.2147(3) 0.4251(2) 0.0741(16) Uani 1 1 d . . . . .
H31_1 H 1.276917 1.282805 0.433627 0.089 Uiso 1 1 calc R U . . .
C30_1 C 1.1392(5) 1.2087(4) 0.39521(18) 0.0756(17) Uani 1 1 d . . . . .
H30_1 H 1.143322 1.272561 0.383093 0.091 Uiso 1 1 calc R U . . .
C29_1 C 1.0544(4) 1.1115(3) 0.38259(12) 0.0569(11) Uani 1 1 d . . . . .
H29_1 H 1.000021 1.107906 0.361494 0.068 Uiso 1 1 calc R U . . .
C28_1 C 1.0473(3) 1.0177(3) 0.40047(10) 0.0382(7) Uani 1 1 d . . . . .
H28_1 H 0.987747 0.950296 0.391518 0.046 Uiso 1 1 calc R U . . .
C26_1 C 1.1154(2) 0.9205(2) 0.45471(9) 0.0246(5) Uani 1 1 d . . . . .
H26_1 H 1.187834 0.930987 0.462839 0.030 Uiso 1 1 calc R U . . .
C33_1 C 1.04387(18) 0.88659(19) 0.50109(8) 0.0210(4) Uani 1 1 d . . . . .
H33_1 H 1.040890 0.950076 0.514090 0.025 Uiso 1 1 calc R U . . .
C18_1 C 0.95027(19) 0.77324(19) 0.43868(8) 0.0207(4) Uani 1 1 d . . . . .
C34_1 C 1.0811(2) 0.8408(2) 0.54194(10) 0.0318(6) Uani 1 1 d . . . . .
C35_1 C 1.1851(2) 0.8986(3) 0.55955(11) 0.0349(6) Uani 1 1 d . . . . .
H35_1 H 1.234243 0.963244 0.543274 0.042 Uiso 1 1 calc R U . . .
C36_1 C 1.2202(3) 0.8663(3) 0.59956(15) 0.0529(9) Uani 1 1 d . . . . .
C15_1 C 0.7602(2) 0.68767(19) 0.40788(9) 0.0256(5) Uani 1 1 d . . . . .
C11_1 C 0.6792(2) 0.6135(2) 0.37490(9) 0.0320(6) Uani 1 1 d . . . . .
C12_1 C 0.7058(3) 0.5587(2) 0.34148(10) 0.0378(7) Uani 1 1 d . . . . .
H12_1 H 0.658149 0.522038 0.314995 0.045 Uiso 1 1 calc R U . . .
C2_1 C 0.8007(3) 0.5557(2) 0.34549(10) 0.0380(7) Uani 1 1 d . . . . .
H2_1 H 0.815296 0.514339 0.322792 0.046 Uiso 1 1 calc R U . . .
C13_1 C 0.8741(2) 0.6127(2) 0.38242(9) 0.0308(6) Uani 1 1 d . . . . .
C14_1 C 0.8617(2) 0.69175(19) 0.40869(8) 0.0239(5) Uani 1 1 d . . . . .
C19_1 C 1.0991(2) 0.8236(2) 0.37548(8) 0.0264(5) Uani 1 1 d . . . . .
H19A_1 H 1.113769 0.889057 0.357173 0.032 Uiso 1 1 calc R U . . .
H19B_1 H 1.045172 0.760729 0.356597 0.032 Uiso 1 1 calc R U . . .
C20_1 C 1.2018(2) 0.8186(2) 0.37928(9) 0.0274(5) Uani 1 1 d . . . . .
C21_1 C 1.2745(2) 0.8571(3) 0.34025(10) 0.0363(6) Uani 1 1 d . . . . .
H21_1 H 1.260081 0.887332 0.312195 0.044 Uiso 1 1 calc R U . . .
C22_1 C 1.3680(3) 0.8513(3) 0.34215(12) 0.0477(8) Uani 1 1 d . . . . .
H22_1 H 1.417438 0.878279 0.315499 0.057 Uiso 1 1 calc R U . . .
C23_1 C 1.3897(3) 0.8065(3) 0.38273(13) 0.0473(7) Uani 1 1 d . . . . .
H23_1 H 1.452938 0.801354 0.383537 0.057 Uiso 1 1 calc R U . . .
C24_1 C 1.3192(3) 0.7695(3) 0.42185(13) 0.0435(7) Uani 1 1 d . . . . .
H24_1 H 1.334177 0.739439 0.449802 0.052 Uiso 1 1 calc R U . . .
C25_1 C 1.2258(3) 0.7762(3) 0.42046(11) 0.0365(6) Uani 1 1 d . . . . .
H25_1 H 1.178108 0.751596 0.447777 0.044 Uiso 1 1 calc R U . . .
C10_1 C 0.5635(2) 0.5824(3) 0.38474(11) 0.0398(7) Uani 1 1 d . . . . .
H10A_1 H 0.526706 0.574910 0.352906 0.048 Uiso 1 1 calc R U . . .
H10B_1 H 0.561870 0.640397 0.403643 0.048 Uiso 1 1 calc R U . . .
C9_1 C 0.5004(3) 0.4732(3) 0.41460(13) 0.0501(9) Uani 1 1 d . . . . .
H9A_1 H 0.457782 0.481710 0.441030 0.060 Uiso 1 1 calc R U . . .
H9B_1 H 0.450085 0.415768 0.392159 0.060 Uiso 1 1 calc R U . . .
C3_1 C 0.5757(3) 0.4410(3) 0.43708(13) 0.0500(8) Uani 1 1 d . . . . .
C8_1 C 0.6410(3) 0.4968(3) 0.47793(12) 0.0490(8) Uani 1 1 d . . . . .
H8_1 H 0.617215 0.530682 0.500649 0.059 Uiso 1 1 calc R U . . .
C7_1 C 0.7386(3) 0.5027(3) 0.48533(14) 0.0538(9) Uani 1 1 d . . . . .
H7_1 H 0.781614 0.541868 0.512683 0.065 Uiso 1 1 calc R U . . .
C6_1 C 0.7750(4) 0.4525(3) 0.45352(17) 0.0606(11) Uani 1 1 d . . . . .
C5_1 C 0.7013(4) 0.3788(3) 0.42050(18) 0.0670(12) Uani 1 1 d . . . . .
H5_1 H 0.718221 0.331677 0.403266 0.080 Uiso 1 1 calc R U . . .
C4_1 C 0.6020(4) 0.3727(3) 0.41216(17) 0.0653(12) Uani 1 1 d . . . . .
H4_1 H 0.552634 0.321816 0.389398 0.078 Uiso 1 1 calc R U . . .
C16_1 C 0.9437(3) 0.5698(3) 0.40195(11) 0.0409(7) Uani 1 1 d . . . . .
H16A_1 H 1.015101 0.630935 0.410606 0.049 Uiso 1 1 calc R U . . .
H16B_1 H 0.954085 0.528210 0.375623 0.049 Uiso 1 1 calc R U . . .
C17_1 C 0.8944(4) 0.4959(4) 0.44874(18) 0.0663(11) Uani 1 1 d . . . . .
H17A_1 H 0.908155 0.435153 0.446600 0.080 Uiso 1 1 calc R U . . .
H17B_1 H 0.930793 0.537711 0.478680 0.080 Uiso 1 1 calc R U . . .
C1A_1 C 1.1637(6) 0.7587(6) 0.6128(3) 0.051(3) Uani 0.59(3) 1 d . . . A 1
C3A_1 C 1.0222(5) 0.7320(5) 0.5558(3) 0.035(2) Uani 0.60(2) 1 d . . . A 1
C1B_1 C 0.9994(8) 0.7699(10) 0.5764(4) 0.057(5) Uani 0.46(2) 1 d . . . A 2
C2BB_1 C 1.0277(10) 0.7429(12) 0.6214(5) 0.090(7) Uani 0.44(2) 1 d . . . A 2
C3B_1 C 1.1369(10) 0.7949(12) 0.6355(5) 0.079(6) Uani 0.50(3) 1 d . . . A 2
Cl2_2 Cl 0.04454(12) 0.43376(11) 0.54429(4) 0.0769(3) Uani 1 1 d . . . . .
C37_2 C 0.1532(4) 0.5239(4) 0.5069(2) 0.0827(15) Uani 1 1 d . . . . .
C2_3 C 0.1370(4) 0.6316(3) 0.53160(16) 0.0586(10) Uani 1 1 d . . . . .


_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
C2BA C1A_1 1.404(10) . ?
C2BA C3A_1 1.402(7) . ?
Cl1 C37_2 1.833(7) . ?
Cl2 C37_2 1.474(8) . ?
Zn1_1 O1_1 1.9223(18) . ?
Zn1_1 O1_1 1.9224(18) 4_556 ?
Zn1_1 N1_1 1.985(2) . ?
Zn1_1 N1_1 1.985(2) 4_556 ?
O1_1 C15_1 1.306(3) . ?
N1_1 C33_1 1.478(3) . ?
N1_1 C18_1 1.319(3) . ?
N2_1 C26_1 1.471(3) . ?
N2_1 C18_1 1.367(3) . ?
N2_1 C19_1 1.460(3) . ?
C27_1 C32_1 1.387(5) . ?
C27_1 C28_1 1.389(5) . ?
C27_1 C26_1 1.518(4) . ?
C32_1 H32_1 0.9500 . ?
C32_1 C31_1 1.417(6) . ?
C31_1 H31_1 0.9500 . ?
C31_1 C30_1 1.362(8) . ?
C30_1 H30_1 0.9500 . ?
C30_1 C29_1 1.361(8) . ?
C29_1 H29_1 0.9500 . ?
C29_1 C28_1 1.389(4) . ?
C28_1 H28_1 0.9500 . ?
C26_1 H26_1 1.0000 . ?
C26_1 C33_1 1.542(3) . ?
C33_1 H33_1 1.0000 . ?
C33_1 C34_1 1.517(3) . ?
C18_1 C14_1 1.472(3) . ?
C34_1 C35_1 1.384(4) . ?
C34_1 C3A_1 1.408(6) . ?
C34_1 C1B_1 1.449(9) . ?
C35_1 H35_1 0.9500 . ?
C35_1 C36_1 1.372(4) . ?
C36_1 H36 0.99(5) . ?
C36_1 C1A_1 1.388(8) . ?
C36_1 C3B_1 1.487(13) . ?
C15_1 C11_1 1.433(3) . ?
C15_1 C14_1 1.431(4) . ?
C11_1 C12_1 1.375(4) . ?
C11_1 C10_1 1.517(4) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C2_1 1.393(5) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C13_1 1.388(4) . ?
C13_1 C14_1 1.427(3) . ?
C13_1 C16_1 1.511(4) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C19_1 C20_1 1.519(4) . ?
C20_1 C21_1 1.394(4) . ?
C20_1 C25_1 1.397(4) . ?
C21_1 H21_1 0.9500 . ?
C21_1 C22_1 1.390(4) . ?
C22_1 H22_1 0.9500 . ?
C22_1 C23_1 1.388(5) . ?
C23_1 H23_1 0.9500 . ?
C23_1 C24_1 1.378(5) . ?
C24_1 H24_1 0.9500 . ?
C24_1 C25_1 1.394(4) . ?
C25_1 H25_1 0.9500 . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
C10_1 C9_1 1.588(4) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C9_1 C3_1 1.504(6) . ?
C3_1 C8_1 1.414(5) . ?
C3_1 C4_1 1.392(6) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C7_1 1.379(6) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C6_1 1.385(6) . ?
C6_1 C5_1 1.388(7) . ?
C6_1 C17_1 1.512(7) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C4_1 1.406(8) . ?
C4_1 H4_1 0.9500 . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
C16_1 C17_1 1.578(5) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C1B_1 C2BB_1 1.400(11) . ?
C2BB_1 C3B_1 1.414(15) . ?
Cl2_2 C37_2 1.769(7) . ?
C37_2 C2_3 1.808(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
C3A_1 C2BA C1A_1 119.8(5) . . ?
O1_1 Zn1_1 O1_1 125.85(13) . 4_556 ?
O1_1 Zn1_1 N1_1 114.40(8) . 4_556 ?
O1_1 Zn1_1 N1_1 93.79(8) . . ?
O1_1 Zn1_1 N1_1 93.79(8) 4_556 4_556 ?
O1_1 Zn1_1 N1_1 114.40(8) 4_556 . ?
N1_1 Zn1_1 N1_1 116.48(12) . 4_556 ?
C15_1 O1_1 Zn1_1 124.52(16) . . ?
C33_1 N1_1 Zn1_1 125.36(15) . . ?
C18_1 N1_1 Zn1_1 121.72(16) . . ?
C18_1 N1_1 C33_1 108.20(19) . . ?
C18_1 N2_1 C26_1 108.30(18) . . ?
C18_1 N2_1 C19_1 128.7(2) . . ?
C19_1 N2_1 C26_1 117.7(2) . . ?
C32_1 C27_1 C28_1 118.9(3) . . ?
C32_1 C27_1 C26_1 119.2(3) . . ?
C28_1 C27_1 C26_1 121.7(3) . . ?
C27_1 C32_1 H32_1 120.4 . . ?
C27_1 C32_1 C31_1 119.1(5) . . ?
C31_1 C32_1 H32_1 120.4 . . ?
C32_1 C31_1 H31_1 119.7 . . ?
C30_1 C31_1 C32_1 120.6(4) . . ?
C30_1 C31_1 H31_1 119.7 . . ?
C31_1 C30_1 H30_1 119.8 . . ?
C29_1 C30_1 C31_1 120.3(4) . . ?
C29_1 C30_1 H30_1 119.8 . . ?
C30_1 C29_1 H29_1 119.9 . . ?
C30_1 C29_1 C28_1 120.2(4) . . ?
C28_1 C29_1 H29_1 119.9 . . ?
C27_1 C28_1 C29_1 120.8(4) . . ?
C27_1 C28_1 H28_1 119.6 . . ?
C29_1 C28_1 H28_1 119.6 . . ?
N2_1 C26_1 C27_1 112.9(2) . . ?
N2_1 C26_1 H26_1 110.4 . . ?
N2_1 C26_1 C33_1 100.34(19) . . ?
C27_1 C26_1 H26_1 110.4 . . ?
C27_1 C26_1 C33_1 112.1(2) . . ?
C33_1 C26_1 H26_1 110.4 . . ?
N1_1 C33_1 C26_1 103.17(18) . . ?
N1_1 C33_1 H33_1 109.0 . . ?
N1_1 C33_1 C34_1 112.4(2) . . ?
C26_1 C33_1 H33_1 109.0 . . ?
C34_1 C33_1 C26_1 114.1(2) . . ?
C34_1 C33_1 H33_1 109.0 . . ?
N1_1 C18_1 N2_1 112.7(2) . . ?
N1_1 C18_1 C14_1 123.9(2) . . ?
N2_1 C18_1 C14_1 123.4(2) . . ?
C35_1 C34_1 C33_1 120.1(2) . . ?
C35_1 C34_1 C3A_1 116.4(3) . . ?
C35_1 C34_1 C1B_1 117.0(4) . . ?
C3A_1 C34_1 C33_1 122.1(3) . . ?
C1B_1 C34_1 C33_1 116.0(4) . . ?
C34_1 C35_1 H35_1 118.7 . . ?
C36_1 C35_1 C34_1 122.7(3) . . ?
C36_1 C35_1 H35_1 118.7 . . ?
C35_1 C36_1 H36 115(2) . . ?
C35_1 C36_1 C1A_1 118.2(4) . . ?
C35_1 C36_1 C3B_1 116.5(5) . . ?
C1A_1 C36_1 H36 124(2) . . ?
C3B_1 C36_1 H36 121(2) . . ?
O1_1 C15_1 C11_1 117.3(2) . . ?
O1_1 C15_1 C14_1 124.3(2) . . ?
C14_1 C15_1 C11_1 118.3(2) . . ?
C15_1 C11_1 C10_1 118.3(2) . . ?
C12_1 C11_1 C15_1 118.9(3) . . ?
C12_1 C11_1 C10_1 121.7(2) . . ?
C11_1 C12_1 H12_1 119.2 . . ?
C11_1 C12_1 C2_1 121.6(3) . . ?
C2_1 C12_1 H12_1 119.2 . . ?
C12_1 C2_1 H2_1 119.8 . . ?
C13_1 C2_1 C12_1 120.4(3) . . ?
C13_1 C2_1 H2_1 119.8 . . ?
C2_1 C13_1 C14_1 118.0(3) . . ?
C2_1 C13_1 C16_1 118.4(3) . . ?
C14_1 C13_1 C16_1 121.6(2) . . ?
C15_1 C14_1 C18_1 120.0(2) . . ?
C13_1 C14_1 C18_1 120.4(2) . . ?
C13_1 C14_1 C15_1 119.4(2) . . ?
N2_1 C19_1 H19A_1 109.2 . . ?
N2_1 C19_1 H19B_1 109.2 . . ?
N2_1 C19_1 C20_1 112.1(2) . . ?
H19A_1 C19_1 H19B_1 107.9 . . ?
C20_1 C19_1 H19A_1 109.2 . . ?
C20_1 C19_1 H19B_1 109.2 . . ?
C21_1 C20_1 C19_1 119.0(2) . . ?
C21_1 C20_1 C25_1 118.7(3) . . ?
C25_1 C20_1 C19_1 122.3(2) . . ?
C20_1 C21_1 H21_1 119.8 . . ?
C22_1 C21_1 C20_1 120.4(3) . . ?
C22_1 C21_1 H21_1 119.8 . . ?
C21_1 C22_1 H22_1 119.8 . . ?
C23_1 C22_1 C21_1 120.4(3) . . ?
C23_1 C22_1 H22_1 119.8 . . ?
C22_1 C23_1 H23_1 120.1 . . ?
C24_1 C23_1 C22_1 119.8(3) . . ?
C24_1 C23_1 H23_1 120.1 . . ?
C23_1 C24_1 H24_1 120.0 . . ?
C23_1 C24_1 C25_1 120.1(3) . . ?
C25_1 C24_1 H24_1 120.0 . . ?
C20_1 C25_1 H25_1 119.7 . . ?
C24_1 C25_1 C20_1 120.6(3) . . ?
C24_1 C25_1 H25_1 119.7 . . ?
C11_1 C10_1 H10A_1 109.1 . . ?
C11_1 C10_1 H10B_1 109.1 . . ?
C11_1 C10_1 C9_1 112.5(3) . . ?
H10A_1 C10_1 H10B_1 107.8 . . ?
C9_1 C10_1 H10A_1 109.1 . . ?
C9_1 C10_1 H10B_1 109.1 . . ?
C10_1 C9_1 H9A_1 109.3 . . ?
C10_1 C9_1 H9B_1 109.3 . . ?
H9A_1 C9_1 H9B_1 108.0 . . ?
C3_1 C9_1 C10_1 111.6(3) . . ?
C3_1 C9_1 H9A_1 109.3 . . ?
C3_1 C9_1 H9B_1 109.3 . . ?
C8_1 C3_1 C9_1 121.3(3) . . ?
C4_1 C3_1 C9_1 120.9(4) . . ?
C4_1 C3_1 C8_1 116.2(4) . . ?
C3_1 C8_1 H8_1 119.4 . . ?
C7_1 C8_1 C3_1 121.1(4) . . ?
C7_1 C8_1 H8_1 119.4 . . ?
C8_1 C7_1 H7_1 119.5 . . ?
C8_1 C7_1 C6_1 121.1(4) . . ?
C6_1 C7_1 H7_1 119.5 . . ?
C7_1 C6_1 C5_1 117.1(4) . . ?
C7_1 C6_1 C17_1 119.1(4) . . ?
C5_1 C6_1 C17_1 122.5(5) . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C6_1 C5_1 C4_1 121.1(4) . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C3_1 C4_1 C5_1 120.3(4) . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C13_1 C16_1 H16A_1 109.0 . . ?
C13_1 C16_1 H16B_1 109.0 . . ?
C13_1 C16_1 C17_1 113.0(3) . . ?
H16A_1 C16_1 H16B_1 107.8 . . ?
C17_1 C16_1 H16A_1 109.0 . . ?
C17_1 C16_1 H16B_1 109.0 . . ?
C6_1 C17_1 C16_1 112.5(3) . . ?
C6_1 C17_1 H17A_1 109.1 . . ?
C6_1 C17_1 H17B_1 109.1 . . ?
C16_1 C17_1 H17A_1 109.1 . . ?
C16_1 C17_1 H17B_1 109.1 . . ?
H17A_1 C17_1 H17B_1 107.8 . . ?
C36_1 C1A_1 C2BA 119.4(5) . . ?
C2BA C3A_1 C34_1 120.3(5) . . ?
C2BB_1 C1B_1 C34_1 120.7(9) . . ?
C1B_1 C2BB_1 C3B_1 119.4(10) . . ?
C2BB_1 C3B_1 C36_1 119.1(8) . . ?
Cl2 C37_2 Cl2_2 111.1(3) . . ?
Cl2 C37_2 C2_3 137.0(5) . . ?
Cl2_2 C37_2 Cl1 112.5(3) . . ?
Cl2_2 C37_2 C2_3 88.3(3) . . ?
C2_3 C37_2 Cl1 152.6(4) . . ?

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
Zn1_1 O1_1 C15_1 C11_1 153.04(18) . . . . ?
Zn1_1 O1_1 C15_1 C14_1 -23.4(3) . . . . ?
Zn1_1 N1_1 C33_1 C26_1 -136.66(17) . . . . ?
Zn1_1 N1_1 C33_1 C34_1 100.0(2) . . . . ?
Zn1_1 N1_1 C18_1 N2_1 153.04(16) . . . . ?
Zn1_1 N1_1 C18_1 C14_1 -24.6(3) . . . . ?
O1_1 C15_1 C11_1 C12_1 175.8(2) . . . . ?
O1_1 C15_1 C11_1 C10_1 -16.0(4) . . . . ?
O1_1 C15_1 C14_1 C18_1 -9.0(4) . . . . ?
O1_1 C15_1 C14_1 C13_1 167.6(2) . . . . ?
N1_1 C33_1 C34_1 C35_1 171.0(3) . . . . ?
N1_1 C33_1 C34_1 C3A_1 5.1(5) . . . . ?
N1_1 C33_1 C34_1 C1B_1 -38.9(8) . . . . ?
N1_1 C18_1 C14_1 C15_1 35.4(3) . . . . ?
N1_1 C18_1 C14_1 C13_1 -141.1(2) . . . . ?
N2_1 C26_1 C33_1 N1_1 -25.5(2) . . . . ?
N2_1 C26_1 C33_1 C34_1 96.7(2) . . . . ?
N2_1 C18_1 C14_1 C15_1 -142.0(2) . . . . ?
N2_1 C18_1 C14_1 C13_1 41.5(3) . . . . ?
N2_1 C19_1 C20_1 C21_1 -155.8(2) . . . . ?
N2_1 C19_1 C20_1 C25_1 24.6(4) . . . . ?
C27_1 C32_1 C31_1 C30_1 -0.5(5) . . . . ?
C27_1 C26_1 C33_1 N1_1 94.5(2) . . . . ?
C27_1 C26_1 C33_1 C34_1 -143.2(2) . . . . ?
C32_1 C27_1 C28_1 C29_1 -0.6(4) . . . . ?
C32_1 C27_1 C26_1 N2_1 -153.3(2) . . . . ?
C32_1 C27_1 C26_1 C33_1 94.3(3) . . . . ?
C32_1 C31_1 C30_1 C29_1 -0.2(6) . . . . ?
C31_1 C30_1 C29_1 C28_1 0.5(5) . . . . ?
C30_1 C29_1 C28_1 C27_1 -0.1(5) . . . . ?
C28_1 C27_1 C32_1 C31_1 0.9(4) . . . . ?
C28_1 C27_1 C26_1 N2_1 31.4(3) . . . . ?
C28_1 C27_1 C26_1 C33_1 -81.0(3) . . . . ?
C26_1 N2_1 C18_1 N1_1 -14.4(3) . . . . ?
C26_1 N2_1 C18_1 C14_1 163.3(2) . . . . ?
C26_1 N2_1 C19_1 C20_1 68.4(3) . . . . ?
C26_1 C27_1 C32_1 C31_1 -174.6(3) . . . . ?
C26_1 C27_1 C28_1 C29_1 174.8(2) . . . . ?
C26_1 C33_1 C34_1 C35_1 54.0(3) . . . . ?
C26_1 C33_1 C34_1 C3A_1 -111.9(5) . . . . ?
C26_1 C33_1 C34_1 C1B_1 -155.9(8) . . . . ?
C33_1 N1_1 C18_1 N2_1 -3.8(3) . . . . ?
C33_1 N1_1 C18_1 C14_1 178.6(2) . . . . ?
C33_1 C34_1 C35_1 C36_1 173.4(3) . . . . ?
C33_1 C34_1 C3A_1 C2BA 177.1(6) . . . . ?
C33_1 C34_1 C1B_1 C2BB_1 -165.2(13) . . . . ?
C18_1 N1_1 C33_1 C26_1 19.1(2) . . . . ?
C18_1 N1_1 C33_1 C34_1 -104.3(2) . . . . ?
C18_1 N2_1 C26_1 C27_1 -94.9(2) . . . . ?
C18_1 N2_1 C26_1 C33_1 24.6(2) . . . . ?
C18_1 N2_1 C19_1 C20_1 -140.3(2) . . . . ?
C34_1 C35_1 C36_1 C1A_1 21.5(8) . . . . ?
C34_1 C35_1 C36_1 C3B_1 -24.4(10) . . . . ?
C34_1 C1B_1 C2BB_1 C3B_1 7(3) . . . . ?
C35_1 C34_1 C3A_1 C2BA 10.7(9) . . . . ?
C35_1 C34_1 C1B_1 C2BB_1 -14.2(19) . . . . ?
C35_1 C36_1 C1A_1 C2BA -13.4(12) . . . . ?
C35_1 C36_1 C3B_1 C2BB_1 16(2) . . . . ?
C15_1 C11_1 C12_1 C2_1 13.8(4) . . . . ?
C15_1 C11_1 C10_1 C9_1 -96.1(3) . . . . ?
C11_1 C15_1 C14_1 C18_1 174.6(2) . . . . ?
C11_1 C15_1 C14_1 C13_1 -8.9(3) . . . . ?
C11_1 C12_1 C2_1 C13_1 -3.1(5) . . . . ?
C11_1 C10_1 C9_1 C3_1 14.4(4) . . . . ?
C12_1 C11_1 C10_1 C9_1 71.7(3) . . . . ?
C12_1 C2_1 C13_1 C14_1 -13.6(4) . . . . ?
C12_1 C2_1 C13_1 C16_1 150.5(3) . . . . ?
C2_1 C13_1 C14_1 C18_1 -164.1(2) . . . . ?
C2_1 C13_1 C14_1 C15_1 19.3(4) . . . . ?
C2_1 C13_1 C16_1 C17_1 -93.1(4) . . . . ?
C13_1 C16_1 C17_1 C6_1 20.0(5) . . . . ?
C14_1 C15_1 C11_1 C12_1 -7.6(4) . . . . ?
C14_1 C15_1 C11_1 C10_1 160.7(2) . . . . ?
C14_1 C13_1 C16_1 C17_1 70.5(4) . . . . ?
C19_1 N2_1 C26_1 C27_1 61.8(3) . . . . ?
C19_1 N2_1 C26_1 C33_1 -178.7(2) . . . . ?
C19_1 N2_1 C18_1 N1_1 -167.7(2) . . . . ?
C19_1 N2_1 C18_1 C14_1 9.9(4) . . . . ?
C19_1 C20_1 C21_1 C22_1 -178.5(3) . . . . ?
C19_1 C20_1 C25_1 C24_1 177.7(3) . . . . ?
C20_1 C21_1 C22_1 C23_1 0.5(6) . . . . ?
C21_1 C20_1 C25_1 C24_1 -1.8(5) . . . . ?
C21_1 C22_1 C23_1 C24_1 -1.4(6) . . . . ?
C22_1 C23_1 C24_1 C25_1 0.6(6) . . . . ?
C23_1 C24_1 C25_1 C20_1 1.0(6) . . . . ?
C25_1 C20_1 C21_1 C22_1 1.1(5) . . . . ?
C10_1 C11_1 C12_1 C2_1 -154.0(3) . . . . ?
C10_1 C9_1 C3_1 C8_1 72.3(4) . . . . ?
C10_1 C9_1 C3_1 C4_1 -92.8(4) . . . . ?
C9_1 C3_1 C8_1 C7_1 -151.0(3) . . . . ?
C9_1 C3_1 C4_1 C5_1 151.9(4) . . . . ?
C3_1 C8_1 C7_1 C6_1 -1.3(5) . . . . ?
C8_1 C3_1 C4_1 C5_1 -13.9(5) . . . . ?
C8_1 C7_1 C6_1 C5_1 -12.9(5) . . . . ?
C8_1 C7_1 C6_1 C17_1 154.3(3) . . . . ?
C7_1 C6_1 C5_1 C4_1 13.6(5) . . . . ?
C7_1 C6_1 C17_1 C16_1 -98.8(4) . . . . ?
C6_1 C5_1 C4_1 C3_1 0.0(6) . . . . ?
C5_1 C6_1 C17_1 C16_1 67.7(5) . . . . ?
C4_1 C3_1 C8_1 C7_1 14.7(4) . . . . ?
C16_1 C13_1 C14_1 C18_1 32.4(4) . . . . ?
C16_1 C13_1 C14_1 C15_1 -144.2(3) . . . . ?
C17_1 C6_1 C5_1 C4_1 -153.1(4) . . . . ?
C1A_1 C2BA C3A_1 C34_1 -4.0(13) . . . . ?
C3A_1 C2BA C1A_1 C36_1 5.2(14) . . . . ?
C3A_1 C34_1 C35_1 C36_1 -19.9(6) . . . . ?
C1B_1 C34_1 C35_1 C36_1 23.6(9) . . . . ?
C1B_1 C2BB_1 C3B_1 C36_1 -8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.759
_oxdiff_exptl_absorpt_empirical_full_min 0.659
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform + diethyl ether'
_chemical_compound_source        synthesis
