# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1845398'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_chemical_formula_moiety         'C33 H42 B N3 O2'
_chemical_formula_sum            'C33 H42 B N3 O2'
_chemical_formula_weight         523.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5588(4)
_cell_length_b                   10.1750(3)
_cell_length_c                   26.5199(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9460(10)
_cell_angle_gamma                90.00
_cell_volume                     3117.23(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.67
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1482 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.7952. The λ/2 correction factor is 0.0000.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35120
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4527
_reflns_number_total             6107
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1190P)²+1.2943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2396
_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
2. Restrained distances
 O1-C1 \\sim O2-C2 \\sim O1-C21 \\sim O2-C22
 with sigma of 0.005
 C1-C2 \\sim C21-C22
 with sigma of 0.005
 C1-C3 \\sim C1-C4 \\sim C2-C5 \\sim C2-C6 \\sim C21-C23 \\sim C21-C24 \\sim
C22-C25 \\sim C22-C26
 with sigma of 0.005
3. Others
 Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23B)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4B)=Sof(H4C)=
 Sof(H4D)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6B)=Sof(H6C)=Sof(H6D)=
 FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6A(H6A), C12A(H12A), C14A(H14A), C21A(H21A), C23A(H23A)
4.b Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C9A(H9AA,H9AB,H9AC), C16A(H16A,H16B,H16C), C17A(H17A,
 H17B,H17C), C18A(H18A,H18B,H18C), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C),
 C27A(H27A,H27B,H27C), C3(H3A,H3B,H3C), C4(H4B,H4C,H4D), C5(H5A,H5B,H5C),
 C6(H6B,H6C,H6D), C23(H23B,H23C,H23D), C24(H24A,H24B,H24C), C25(H25D,H25E,H25F),
  C26(H26D,H26E,H26F)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1A N 0.76441(19) 0.1677(2) 0.33965(8) 0.0352(5) Uani 1 d . . .
N2A N 0.75001(19) 0.2051(2) 0.47122(8) 0.0365(5) Uani 1 d . . .
N3A N 0.72474(19) 0.2268(2) 0.20792(8) 0.0366(5) Uani 1 d . . .
C1A C 0.8631(3) 0.0392(3) 0.42582(10) 0.0477(8) Uani 1 d . . .
H1AA H 0.9232 0.0665 0.4028 0.072 Uiso 1 calc . . GR
H1AB H 0.8241 -0.0395 0.4124 0.072 Uiso 1 calc . . GR
H1AC H 0.8986 0.0196 0.4591 0.072 Uiso 1 calc . . GR
C2A C 0.7767(2) 0.1477(3) 0.43063(10) 0.0367(6) Uani 1 d . . .
C3A C 0.7119(2) 0.1913(3) 0.38322(9) 0.0354(6) Uani 1 d . . .
C4A C 0.6037(2) 0.2490(3) 0.38555(10) 0.0369(6) Uani 1 d . . .
H4A H 0.5700 0.2634 0.4173 0.044 Uiso 1 calc . . R
C5A C 0.5442(2) 0.2861(3) 0.34094(10) 0.0357(6) Uani 1 d . . .
C6A C 0.5999(2) 0.2637(3) 0.29581(10) 0.0355(6) Uani 1 d . . .
H6A H 0.5632 0.2879 0.2646 0.043 Uiso 1 calc . . R
C7A C 0.7091(2) 0.2059(2) 0.29654(9) 0.0327(6) Uani 1 d . . .
C8A C 0.7703(2) 0.1793(3) 0.24877(9) 0.0333(6) Uani 1 d . . .
C9A C 0.8782(2) 0.0977(3) 0.25278(10) 0.0426(7) Uani 1 d . . .
H9AA H 0.8611 0.0140 0.2692 0.064 Uiso 1 calc . . GR
H9AB H 0.9376 0.1449 0.2728 0.064 Uiso 1 calc . . GR
H9AC H 0.9064 0.0809 0.2189 0.064 Uiso 1 calc . . GR
C10A C 0.7773(2) 0.2041(3) 0.16090(9) 0.0344(6) Uani 1 d . . .
C11A C 0.7338(2) 0.1035(3) 0.12939(10) 0.0385(6) Uani 1 d . . .
C12A C 0.7804(3) 0.0878(3) 0.08205(10) 0.0429(7) Uani 1 d . . .
H12A H 0.7520 0.0190 0.0608 0.052 Uiso 1 calc . . R
C13A C 0.8670(3) 0.1694(3) 0.06472(10) 0.0444(7) Uani 1 d . . .
C14A C 0.9091(3) 0.2677(3) 0.09721(11) 0.0444(7) Uani 1 d . . .
H14A H 0.9693 0.3233 0.0863 0.053 Uiso 1 calc . . R
C15A C 0.8661(2) 0.2870(3) 0.14486(10) 0.0378(6) Uani 1 d . . .
C16A C 0.9174(3) 0.3912(3) 0.17992(11) 0.0463(7) Uani 1 d . . .
H16A H 0.8550 0.4365 0.1970 0.069 Uiso 1 calc . . GR
H16B H 0.9609 0.4548 0.1603 0.069 Uiso 1 calc . . GR
H16C H 0.9695 0.3495 0.2051 0.069 Uiso 1 calc . . GR
C17A C 0.9141(3) 0.1520(4) 0.01247(12) 0.0636(10) Uani 1 d . . .
H17A H 0.9019 0.0611 0.0013 0.095 Uiso 1 calc . . GR
H17B H 0.9972 0.1718 0.0135 0.095 Uiso 1 calc . . GR
H17C H 0.8739 0.2119 -0.0111 0.095 Uiso 1 calc . . GR
C18A C 0.6410(3) 0.0122(3) 0.14793(11) 0.0472(7) Uani 1 d . . .
H18A H 0.6732 -0.0422 0.1755 0.071 Uiso 1 calc . . GR
H18B H 0.6135 -0.0446 0.1202 0.071 Uiso 1 calc . . GR
H18C H 0.5763 0.0641 0.1601 0.071 Uiso 1 calc . . GR
C19A C 0.8026(2) 0.1695(3) 0.51869(9) 0.0354(6) Uani 1 d . . .
C20A C 0.7430(2) 0.0832(3) 0.54982(9) 0.0360(6) Uani 1 d . . .
C21A C 0.7865(2) 0.0612(3) 0.59878(10) 0.0396(7) Uani 1 d . . .
H21A H 0.7462 0.0032 0.6201 0.048 Uiso 1 calc . . R
C22A C 0.8874(2) 0.1215(3) 0.61748(10) 0.0372(6) Uani 1 d . . .
C23A C 0.9464(2) 0.2031(3) 0.58523(10) 0.0386(6) Uani 1 d . . .
H23A H 1.0165 0.2430 0.5970 0.046 Uiso 1 calc . . R
C24A C 0.9059(2) 0.2285(3) 0.53584(10) 0.0371(6) Uani 1 d . . .
C25A C 0.9721(3) 0.3172(3) 0.50186(11) 0.0505(8) Uani 1 d . . .
H25A H 1.0002 0.2663 0.4734 0.076 Uiso 1 calc . . GR
H25B H 1.0381 0.3554 0.5209 0.076 Uiso 1 calc . . GR
H25C H 0.9213 0.3877 0.4892 0.076 Uiso 1 calc . . GR
C26A C 0.9310(3) 0.0991(3) 0.67114(10) 0.0486(8) Uani 1 d . . .
H26A H 1.0101 0.1328 0.6753 0.073 Uiso 1 calc . . GR
H26B H 0.9304 0.0047 0.6786 0.073 Uiso 1 calc . . GR
H26C H 0.8806 0.1451 0.6943 0.073 Uiso 1 calc . . GR
C27A C 0.6354(3) 0.0157(3) 0.52984(11) 0.0478(7) Uani 1 d . . .
H27A H 0.5815 0.0813 0.5156 0.072 Uiso 1 calc . . GR
H27B H 0.5987 -0.0311 0.5574 0.072 Uiso 1 calc . . GR
H27C H 0.6557 -0.0470 0.5035 0.072 Uiso 1 calc . . GR
B1 B 0.4224(3) 0.3516(3) 0.34187(11) 0.0362(7) Uani 1 d A . .
O1 O 0.37011(16) 0.4096(2) 0.30073(7) 0.0459(5) Uani 1 d . . D
O2 O 0.35880(17) 0.3565(2) 0.38387(7) 0.0506(6) Uani 1 d . . D
C1 C 0.2701(4) 0.4872(5) 0.3188(2) 0.0390(17) Uani 0.601(5) d A 1 D
C2 C 0.2414(3) 0.4034(4) 0.36576(19) 0.0378(13) Uani 0.601(5) d A 1 D
C3 C 0.1792(6) 0.4910(9) 0.2761(2) 0.061(2) Uani 0.601(5) d A 1 D
H3A H 0.2074 0.5447 0.2484 0.092 Uiso 0.601(5) calc A 1 GR
H3B H 0.1076 0.5293 0.2884 0.092 Uiso 0.601(5) calc A 1 GR
H3C H 0.1639 0.4015 0.2640 0.092 Uiso 0.601(5) calc A 1 GR
C4 C 0.3161(5) 0.6233(5) 0.3317(3) 0.0652(19) Uani 0.601(5) d A 1 D
H4B H 0.3785 0.6162 0.3575 0.098 Uiso 0.601(5) calc A 1 GR
H4C H 0.2535 0.6774 0.3446 0.098 Uiso 0.601(5) calc A 1 GR
H4D H 0.3460 0.6642 0.3013 0.098 Uiso 0.601(5) calc A 1 GR
C5 C 0.1947(11) 0.4818(11) 0.4093(5) 0.056(3) Uani 0.601(5) d A 1 D
H5A H 0.1858 0.4239 0.4384 0.083 Uiso 0.601(5) calc A 1 GR
H5B H 0.1193 0.5193 0.3992 0.083 Uiso 0.601(5) calc A 1 GR
H5C H 0.2488 0.5528 0.4183 0.083 Uiso 0.601(5) calc A 1 GR
C6 C 0.1606(4) 0.2889(5) 0.3534(2) 0.0533(15) Uani 0.601(5) d A 1 D
H6B H 0.1498 0.2365 0.3839 0.080 Uiso 0.601(5) calc A 1 GR
H6C H 0.1943 0.2338 0.3274 0.080 Uiso 0.601(5) calc A 1 GR
H6D H 0.0855 0.3228 0.3410 0.080 Uiso 0.601(5) calc A 1 GR
C21 C 0.2514(4) 0.4391(7) 0.3184(3) 0.043(3) Uani 0.399(5) d A 2 D
C22 C 0.2717(5) 0.4631(5) 0.3759(3) 0.042(2) Uani 0.399(5) d A 2 D
C23 C 0.1687(7) 0.3263(9) 0.3066(4) 0.069(3) Uani 0.399(5) d A 2 D
H23B H 0.0901 0.3518 0.3153 0.103 Uiso 0.399(5) calc A 2 GR
H23C H 0.1926 0.2489 0.3263 0.103 Uiso 0.399(5) calc A 2 GR
H23D H 0.1701 0.3055 0.2705 0.103 Uiso 0.399(5) calc A 2 GR
C24 C 0.2126(10) 0.5623(10) 0.2903(4) 0.069(3) Uani 0.399(5) d A 2 D
H24A H 0.2088 0.5447 0.2540 0.103 Uiso 0.399(5) calc A 2 GR
H24B H 0.2680 0.6334 0.2975 0.103 Uiso 0.399(5) calc A 2 GR
H24C H 0.1359 0.5885 0.3014 0.103 Uiso 0.399(5) calc A 2 GR
C25 C 0.3220(7) 0.5962(7) 0.3903(4) 0.061(3) Uani 0.399(5) d A 2 D
H25D H 0.3517 0.5936 0.4253 0.092 Uiso 0.399(5) calc A 2 GR
H25E H 0.2615 0.6634 0.3868 0.092 Uiso 0.399(5) calc A 2 GR
H25F H 0.3853 0.6175 0.3680 0.092 Uiso 0.399(5) calc A 2 GR
C26 C 0.1714(16) 0.4298(19) 0.4090(7) 0.060(4) Uani 0.399(5) d A 2 D
H26D H 0.1485 0.3380 0.4035 0.090 Uiso 0.399(5) calc A 2 GR
H26E H 0.1057 0.4875 0.4005 0.090 Uiso 0.399(5) calc A 2 GR
H26F H 0.1951 0.4424 0.4445 0.090 Uiso 0.399(5) calc A 2 GR


_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
N1A C3A 1.345(3) . ?
N1A C7A 1.348(3) . ?
N2A C2A 1.272(3) . ?
N2A C19A 1.426(3) . ?
N3A C8A 1.283(3) . ?
N3A C10A 1.424(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.497(4) . ?
C2A C3A 1.508(4) . ?
C3A C4A 1.386(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.399(4) . ?
C5A C6A 1.397(4) . ?
C5A B1 1.559(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.392(4) . ?
C7A C8A 1.496(4) . ?
C8A C9A 1.499(4) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C11A 1.404(4) . ?
C10A C15A 1.405(4) . ?
C11A C12A 1.392(4) . ?
C11A C18A 1.514(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.391(4) . ?
C13A C14A 1.396(4) . ?
C13A C17A 1.516(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.388(4) . ?
C15A C16A 1.518(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.402(4) . ?
C19A C24A 1.399(4) . ?
C20A C21A 1.395(4) . ?
C20A C27A 1.501(4) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.393(4) . ?
C22A C23A 1.388(4) . ?
C22A C26A 1.511(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.400(4) . ?
C24A C25A 1.503(4) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
B1 O1 1.363(3) . ?
B1 O2 1.356(4) . ?
O1 C1 1.493(4) . ?
O1 C21 1.495(4) . ?
O2 C2 1.502(4) . ?
O2 C22 1.490(4) . ?
C1 C2 1.555(6) . ?
C1 C3 1.519(4) . ?
C1 C4 1.518(4) . ?
C2 C5 1.517(4) . ?
C2 C6 1.521(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C21 C22 1.554(6) . ?
C21 C23 1.520(4) . ?
C21 C24 1.518(4) . ?
C22 C25 1.517(4) . ?
C22 C26 1.517(4) . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?

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 N1A C7A 117.6(2) . . ?
C2A N2A C19A 121.5(2) . . ?
C8A N3A C10A 120.2(2) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
N2A C2A C1A 126.3(2) . . ?
N2A C2A C3A 116.2(2) . . ?
C1A C2A C3A 117.4(2) . . ?
N1A C3A C2A 116.0(2) . . ?
N1A C3A C4A 123.3(2) . . ?
C4A C3A C2A 120.7(2) . . ?
C3A C4A H4A 120.2 . . ?
C3A C4A C5A 119.6(2) . . ?
C5A C4A H4A 120.2 . . ?
C4A C5A B1 121.3(2) . . ?
C6A C5A C4A 117.0(2) . . ?
C6A C5A B1 121.7(2) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120.1(2) . . ?
C7A C6A H6A 120.0 . . ?
N1A C7A C6A 122.5(2) . . ?
N1A C7A C8A 116.2(2) . . ?
C6A C7A C8A 121.3(2) . . ?
N3A C8A C7A 117.0(2) . . ?
N3A C8A C9A 125.8(2) . . ?
C7A C8A C9A 117.1(2) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C11A C10A N3A 119.0(2) . . ?
C11A C10A C15A 120.5(2) . . ?
C15A C10A N3A 120.3(2) . . ?
C10A C11A C18A 119.9(2) . . ?
C12A C11A C10A 118.6(3) . . ?
C12A C11A C18A 121.5(3) . . ?
C11A C12A H12A 118.9 . . ?
C13A C12A C11A 122.3(3) . . ?
C13A C12A H12A 118.9 . . ?
C12A C13A C14A 117.6(3) . . ?
C12A C13A C17A 121.1(3) . . ?
C14A C13A C17A 121.3(3) . . ?
C13A C14A H14A 118.8 . . ?
C15A C14A C13A 122.4(3) . . ?
C15A C14A H14A 118.8 . . ?
C10A C15A C16A 120.5(2) . . ?
C14A C15A C10A 118.6(3) . . ?
C14A C15A C16A 120.8(3) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20A C19A N2A 118.4(2) . . ?
C24A C19A N2A 120.8(2) . . ?
C24A C19A C20A 120.6(2) . . ?
C19A C20A C27A 119.8(2) . . ?
C21A C20A C19A 118.6(3) . . ?
C21A C20A C27A 121.6(3) . . ?
C20A C21A H21A 118.9 . . ?
C22A C21A C20A 122.1(3) . . ?
C22A C21A H21A 118.9 . . ?
C21A C22A C26A 121.1(3) . . ?
C23A C22A C21A 117.8(2) . . ?
C23A C22A C26A 121.0(3) . . ?
C22A C23A H23A 119.0 . . ?
C22A C23A C24A 122.1(3) . . ?
C24A C23A H23A 119.0 . . ?
C19A C24A C23A 118.7(3) . . ?
C19A C24A C25A 120.6(2) . . ?
C23A C24A C25A 120.7(3) . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22A C26A H26A 109.5 . . ?
C22A C26A H26B 109.5 . . ?
C22A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C20A C27A H27A 109.5 . . ?
C20A C27A H27B 109.5 . . ?
C20A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O1 B1 C5A 123.3(2) . . ?
O2 B1 C5A 122.9(2) . . ?
O2 B1 O1 113.8(2) . . ?
B1 O1 C1 107.4(3) . . ?
B1 O1 C21 102.9(3) . . ?
C1 O1 C21 20.6(3) . . ?
B1 O2 C2 105.0(3) . . ?
B1 O2 C22 107.0(3) . . ?
C22 O2 C2 28.9(3) . . ?
O1 C1 C2 98.9(3) . . ?
O1 C1 C3 107.3(4) . . ?
O1 C1 C4 106.6(4) . . ?
C3 C1 C2 116.7(5) . . ?
C4 C1 C2 113.8(4) . . ?
C4 C1 C3 111.9(5) . . ?
O2 C2 C1 102.4(3) . . ?
O2 C2 C5 105.4(7) . . ?
O2 C2 C6 111.5(3) . . ?
C5 C2 C1 114.3(6) . . ?
C5 C2 C6 109.5(5) . . ?
C6 C2 C1 113.2(4) . . ?
O1 C21 C22 103.3(4) . . ?
O1 C21 C23 111.2(5) . . ?
O1 C21 C24 105.8(6) . . ?
C23 C21 C22 113.2(6) . . ?
C24 C21 C22 112.6(7) . . ?
C24 C21 C23 110.4(8) . . ?
O2 C22 C21 96.0(4) . . ?
O2 C22 C25 111.3(5) . . ?
O2 C22 C26 106.3(10) . . ?
C25 C22 C21 115.5(6) . . ?
C25 C22 C26 110.3(8) . . ?
C26 C22 C21 116.2(9) . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C23 H23D 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23B C23 H23D 109.5 . . ?
H23C C23 H23D 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25D 109.5 . . ?
C22 C25 H25E 109.5 . . ?
C22 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C22 C26 H26D 109.5 . . ?
C22 C26 H26E 109.5 . . ?
C22 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?

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
N1A C3A C4A C5A -0.3(4) . . . . ?
N1A C7A C8A N3A -173.1(2) . . . . ?
N1A C7A C8A C9A 7.9(4) . . . . ?
N2A C2A C3A N1A 157.5(2) . . . . ?
N2A C2A C3A C4A -24.0(4) . . . . ?
N2A C19A C20A C21A -171.9(2) . . . . ?
N2A C19A C20A C27A 8.8(4) . . . . ?
N2A C19A C24A C23A 171.9(2) . . . . ?
N2A C19A C24A C25A -8.2(4) . . . . ?
N3A C10A C11A C12A 175.6(2) . . . . ?
N3A C10A C11A C18A -6.4(4) . . . . ?
N3A C10A C15A C14A -175.2(2) . . . . ?
N3A C10A C15A C16A 7.5(4) . . . . ?
C1A C2A C3A N1A -24.2(4) . . . . ?
C1A C2A C3A C4A 154.2(3) . . . . ?
C2A N2A C19A C20A -97.7(3) . . . . ?
C2A N2A C19A C24A 88.1(3) . . . . ?
C2A C3A C4A C5A -178.6(2) . . . . ?
C3A N1A C7A C6A -2.2(4) . . . . ?
C3A N1A C7A C8A 179.5(2) . . . . ?
C3A C4A C5A C6A -0.9(4) . . . . ?
C3A C4A C5A B1 -179.8(3) . . . . ?
C4A C5A C6A C7A 0.5(4) . . . . ?
C4A C5A B1 O1 168.3(3) . . . . ?
C4A C5A B1 O2 -11.5(4) . . . . ?
C5A C6A C7A N1A 1.1(4) . . . . ?
C5A C6A C7A C8A 179.3(2) . . . . ?
C5A B1 O1 C1 -167.0(3) . . . . ?
C5A B1 O1 C21 172.2(4) . . . . ?
C5A B1 O2 C2 -169.5(3) . . . . ?
C5A B1 O2 C22 160.5(4) . . . . ?
C6A C5A B1 O1 -10.5(4) . . . . ?
C6A C5A B1 O2 169.6(3) . . . . ?
C6A C7A C8A N3A 8.6(4) . . . . ?
C6A C7A C8A C9A -170.4(2) . . . . ?
C7A N1A C3A C2A -179.8(2) . . . . ?
C7A N1A C3A C4A 1.8(4) . . . . ?
C8A N3A C10A C11A 98.5(3) . . . . ?
C8A N3A C10A C15A -85.7(3) . . . . ?
C10A N3A C8A C7A -179.2(2) . . . . ?
C10A N3A C8A C9A -0.3(4) . . . . ?
C10A C11A C12A C13A -0.9(4) . . . . ?
C11A C10A C15A C14A 0.4(4) . . . . ?
C11A C10A C15A C16A -176.8(3) . . . . ?
C11A C12A C13A C14A 1.6(4) . . . . ?
C11A C12A C13A C17A -178.5(3) . . . . ?
C12A C13A C14A C15A -1.2(4) . . . . ?
C13A C14A C15A C10A 0.2(4) . . . . ?
C13A C14A C15A C16A 177.4(3) . . . . ?
C15A C10A C11A C12A -0.1(4) . . . . ?
C15A C10A C11A C18A 177.9(2) . . . . ?
C17A C13A C14A C15A 178.9(3) . . . . ?
C18A C11A C12A C13A -178.9(3) . . . . ?
C19A N2A C2A C1A -0.1(5) . . . . ?
C19A N2A C2A C3A 178.0(2) . . . . ?
C19A C20A C21A C22A -0.4(4) . . . . ?
C20A C19A C24A C23A -2.1(4) . . . . ?
C20A C19A C24A C25A 177.8(2) . . . . ?
C20A C21A C22A C23A -1.7(4) . . . . ?
C20A C21A C22A C26A 178.2(3) . . . . ?
C21A C22A C23A C24A 1.8(4) . . . . ?
C22A C23A C24A C19A 0.0(4) . . . . ?
C22A C23A C24A C25A -179.9(3) . . . . ?
C24A C19A C20A C21A 2.3(4) . . . . ?
C24A C19A C20A C27A -177.0(2) . . . . ?
C26A C22A C23A C24A -178.1(2) . . . . ?
C27A C20A C21A C22A 178.9(3) . . . . ?
B1 C5A C6A C7A 179.4(2) . . . . ?
B1 O1 C1 C2 -29.1(4) . . . . ?
B1 O1 C1 C3 -150.8(4) . . . . ?
B1 O1 C1 C4 89.1(4) . . . . ?
B1 O1 C21 C22 30.6(5) . . . . ?
B1 O1 C21 C23 -91.0(6) . . . . ?
B1 O1 C21 C24 149.1(6) . . . . ?
B1 O2 C2 C1 -28.4(4) . . . . ?
B1 O2 C2 C5 -148.3(5) . . . . ?
B1 O2 C2 C6 93.0(4) . . . . ?
B1 O2 C22 C21 35.5(5) . . . . ?
B1 O2 C22 C25 -84.8(6) . . . . ?
B1 O2 C22 C26 155.1(8) . . . . ?
O1 B1 O2 C2 10.6(3) . . . . ?
O1 B1 O2 C22 -19.4(4) . . . . ?
O1 C1 C2 O2 34.0(4) . . . . ?
O1 C1 C2 C5 147.4(7) . . . . ?
O1 C1 C2 C6 -86.3(4) . . . . ?
O1 C21 C22 O2 -39.4(5) . . . . ?
O1 C21 C22 C25 77.7(6) . . . . ?
O1 C21 C22 C26 -150.8(10) . . . . ?
O2 B1 O1 C1 12.9(4) . . . . ?
O2 B1 O1 C21 -8.0(4) . . . . ?
C1 O1 C21 C22 -74.7(11) . . . . ?
C1 O1 C21 C23 163.7(16) . . . . ?
C1 O1 C21 C24 43.8(11) . . . . ?
C2 O2 C22 C21 -54.8(7) . . . . ?
C2 O2 C22 C25 -175.1(12) . . . . ?
C2 O2 C22 C26 64.8(11) . . . . ?
C3 C1 C2 O2 148.6(4) . . . . ?
C3 C1 C2 C5 -98.0(8) . . . . ?
C3 C1 C2 C6 28.4(6) . . . . ?
C4 C1 C2 O2 -78.7(4) . . . . ?
C4 C1 C2 C5 34.7(7) . . . . ?
C4 C1 C2 C6 161.0(4) . . . . ?
C21 O1 C1 C2 51.2(10) . . . . ?
C21 O1 C1 C3 -70.6(12) . . . . ?
C21 O1 C1 C4 169.4(14) . . . . ?
C22 O2 C2 C1 69.7(8) . . . . ?
C22 O2 C2 C5 -50.1(9) . . . . ?
C22 O2 C2 C6 -168.9(10) . . . . ?
C23 C21 C22 O2 80.9(6) . . . . ?
C23 C21 C22 C25 -162.1(6) . . . . ?
C23 C21 C22 C26 -30.6(12) . . . . ?
C24 C21 C22 O2 -153.0(6) . . . . ?
C24 C21 C22 C25 -36.0(8) . . . . ?
C24 C21 C22 C26 95.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9_
_database_code_depnum_ccdc_archive 'CCDC 1845400'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H91 Cl4 N6 Ni2, 7(C4 H8 O)'
_chemical_formula_sum            'C106 H147 Cl4 N6 Ni2 O7'
_chemical_formula_weight         1876.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.524(6)
_cell_length_b                   23.041(8)
_cell_length_c                   24.556(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9915(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    100.1(1)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1283 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8567.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4020
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59940
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.143
_diffrn_reflns_theta_min         1.212
_diffrn_ambient_temperature      100.10(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                16363
_reflns_number_total             24266
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 5647 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         24266
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.044
_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)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1S-C1S = O1S-C4S
 1.4 with sigma of 0.02
 H16H-H36C
 2 with sigma of 0.02
 C2G-C14 = C15-C14
 1.4 with sigma of 0.02
 C2G-C15
 2.346 with sigma of 0.04
 C13-C14
 2.34 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1S) = Uanis(C4S)
Uanis(C2G) = Uanis(C15)
Uanis(C31B) = Uanis(C32B) = Uanis(C33B) = Uanis(C34B) = Uanis(C35B) =
Uanis(C36B)
4. Others
 Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C34B)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(1)
 Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C35B)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Fixed U11: C1(0.02051)
 Fixed U12: C1(-0.00236)
 Fixed U13: C1(-0.00002)
 Fixed U22: C1(0.02117)
 Fixed U23: C1(0.00132)
 Fixed U33: C1(0.01536)
5.a Secondary CH2 refined with riding coordinates:
 C26A(H26A,H26B), C1S(H1SA,H1SB), C2AA(H2AA,H2AB), C2G(H2GA,H2GB), C2S(H2SA,
 H2SB), C3AA(H3AA,H3AB), C3S(H3SA,H3SB), C4AA(H4AA,H4AB), C4S(H4SA,H4SB),
 C5S(H5SA,H5SB), C6S(H6SA,H6SB), C8S(H8SA,H8SB), C9S(H9SA,H9SB), C10S(H10A,
 H10B), C11S(H11A,H11B), C12S(H12C,H12D), C13(H13A,H13B), C13S(H13C,H13D),
 C14(H14C,H14D), C14S(H14E,H14F), C15(H15A,H15B), C15S(H15C,H15D), C16S(H16G,
 H16H), C17S(H17G,H17H), C19S(H19G,H19H), C20S(H20G,H20H), C25S(H25A,H25B),
 C26S(H26D,H26E), C27S(H27A,H27B)
5.b Me refined with riding coordinates:
 C1B(H1BA,H1BB,H1BC)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C4A(H4A), C4B(H4B), C6A(H6A), C6B(H6B), C7(H7),
 C8(H8), C9(H9), C12A(H12A), C12B(H12B), C14A(H14A), C14B(H14B), C24A(H24A),
 C24B(H24B), C26B(H26C)
5.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C16A(H16A,H16B,
 H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F),
 C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C20A(H20A,H20B,H20C), C20B(H20D,
 H20E,H20F), C21A(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C28A(H28A,H28B,H28C),
 C28B(H28D,H28E,H28F), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C31A(H31A,
 H31B,H31C), C31B(H31D,H31E,H31F), C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F),
 C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F), C34B(H34A,H34B,H34C), C35B(H35A,
 H35B,H35C), C36B(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.67158(4) 0.53458(3) 0.38384(3) 0.01820(16) Uani 1 1 d . . . . .
Ni2 Ni 0.54470(4) 0.38188(3) 0.14591(3) 0.01770(16) Uani 1 1 d . . . . .
Cl1 Cl 0.76211(8) 0.60425(6) 0.39135(6) 0.0271(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69150(8) 0.47570(6) 0.45460(5) 0.0244(3) Uani 1 1 d . . . . .
Cl3 Cl 0.47565(8) 0.30120(6) 0.13905(6) 0.0276(3) Uani 1 1 d . . . . .
Cl4 Cl 0.61542(9) 0.38083(7) 0.22214(5) 0.0308(3) Uani 1 1 d . . . . .
N1A N 0.5790(2) 0.45816(18) 0.11944(16) 0.0160(9) Uani 1 1 d . . . . .
N1B N 0.6254(2) 0.57054(19) 0.31846(16) 0.0182(10) Uani 1 1 d . . . . .
N2A N 0.4599(2) 0.44489(18) 0.18127(16) 0.0165(9) Uani 1 1 d . . . . .
N2B N 0.5746(3) 0.58199(19) 0.41565(16) 0.0187(10) Uani 1 1 d . . . . .
N3A N 0.6357(3) 0.36002(18) 0.09073(16) 0.0170(10) Uani 1 1 d . . . . .
N3B N 0.7262(2) 0.49178(18) 0.31770(17) 0.0172(10) Uani 1 1 d . . . . .
C1 C 0.5944(3) 0.7002(2) 0.1998(2) 0.019 Uani 1 1 d . . . . .
C1A C 0.7402(4) 0.4024(3) 0.0367(2) 0.0299(14) Uani 1 1 d . . . . .
H1AA H 0.782141 0.422961 0.054705 0.045 Uiso 1 1 calc GR . . . .
H1AB H 0.728519 0.421330 0.001974 0.045 Uiso 1 1 calc GR . . . .
H1AC H 0.755306 0.362020 0.029990 0.045 Uiso 1 1 calc GR . . . .
C1B C 0.4711(3) 0.6496(2) 0.3893(2) 0.0215(12) Uani 1 1 d . . . . .
H1BA H 0.457123 0.668520 0.355015 0.032 Uiso 1 1 calc R . . . .
H1BB H 0.428773 0.625186 0.401755 0.032 Uiso 1 1 calc R . . . .
H1BC H 0.482170 0.679178 0.416883 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5694(3) 0.7542(2) 0.2209(2) 0.0228(13) Uani 1 1 d . . . . .
H2 H 0.554488 0.755587 0.258104 0.027 Uiso 1 1 calc R . . . .
C2A C 0.6716(3) 0.4035(2) 0.07220(19) 0.0176(11) Uani 1 1 d . . . . .
C2B C 0.5398(3) 0.6131(2) 0.38071(19) 0.0169(10) Uani 1 1 d . . . . .
C3 C 0.5652(3) 0.8039(3) 0.1917(2) 0.0290(14) Uani 1 1 d . . . . .
H3 H 0.544644 0.837682 0.208389 0.035 Uiso 1 1 calc R . . . .
C3A C 0.6415(3) 0.4610(2) 0.08817(19) 0.0165(11) Uani 1 1 d . . . . .
C3B C 0.5734(3) 0.6117(2) 0.3252(2) 0.0162(11) Uani 1 1 d . . . . .
C4 C 0.5902(3) 0.8072(2) 0.1374(2) 0.0265(13) Uani 1 1 d . . . . .
H4 H 0.588521 0.841995 0.116730 0.032 Uiso 1 1 calc R . . . .
C4A C 0.6712(3) 0.5138(2) 0.07107(19) 0.0165(11) Uani 1 1 d . . . . .
H4A H 0.715561 0.515051 0.048857 0.020 Uiso 1 1 calc R . . . .
C4B C 0.5576(3) 0.6512(2) 0.28492(19) 0.0178(11) Uani 1 1 d . . . . .
H4B H 0.517966 0.678880 0.289689 0.021 Uiso 1 1 calc R . . . .
C5 C 0.6173(3) 0.7560(2) 0.1167(2) 0.0213(12) Uani 1 1 d . . . . .
C5A C 0.6353(3) 0.5647(2) 0.08683(19) 0.0158(11) Uani 1 1 d . . . . .
C5B C 0.6004(3) 0.6506(2) 0.2369(2) 0.0165(11) Uani 1 1 d . . . . .
C6 C 0.6504(3) 0.7274(2) 0.0684(2) 0.0197(12) Uani 1 1 d . . . . .
C6A C 0.5701(3) 0.5605(2) 0.1198(2) 0.0150(10) Uani 1 1 d . . . . .
H6A H 0.544545 0.594613 0.131734 0.018 Uiso 1 1 calc R . . . .
C6B C 0.6521(3) 0.6048(2) 0.2297(2) 0.0154(11) Uani 1 1 d . . . . .
H6B H 0.679924 0.601078 0.196740 0.018 Uiso 1 1 calc R . . . .
C7 C 0.6780(3) 0.7336(2) 0.0170(2) 0.0238(12) Uani 1 1 d . . . . .
H7 H 0.682455 0.770507 -0.000054 0.029 Uiso 1 1 calc R . . . .
C7A C 0.5437(3) 0.5065(2) 0.13484(19) 0.0167(11) Uani 1 1 d . . . . .
C7B C 0.6618(3) 0.5655(2) 0.2711(2) 0.0183(11) Uani 1 1 d . . . . .
C8 C 0.6995(3) 0.6821(2) -0.0092(2) 0.0240(13) Uani 1 1 d . . . . .
H8 H 0.722361 0.684209 -0.044183 0.029 Uiso 1 1 calc R . . . .
C8A C 0.4757(3) 0.4975(2) 0.16924(19) 0.0161(11) Uani 1 1 d . . . . .
C8B C 0.7149(3) 0.5148(2) 0.2714(2) 0.0170(11) Uani 1 1 d . . . . .
C9 C 0.6884(3) 0.6286(2) 0.0143(2) 0.0201(12) Uani 1 1 d . . . . .
H9 H 0.701838 0.594857 -0.005787 0.024 Uiso 1 1 calc R . . . .
C9A C 0.4313(3) 0.5494(2) 0.1858(2) 0.0248(13) Uani 1 1 d . . . . .
H9AA H 0.383245 0.537153 0.202630 0.037 Uiso 1 1 calc GR . . . .
H9AB H 0.420467 0.573287 0.153720 0.037 Uiso 1 1 calc GR . . . .
H9AC H 0.461024 0.572124 0.212101 0.037 Uiso 1 1 calc GR . . . .
C9B C 0.7458(3) 0.4949(2) 0.2182(2) 0.0226(12) Uani 1 1 d . . . . .
H9BA H 0.778964 0.461176 0.224024 0.034 Uiso 1 1 calc GR . . . .
H9BB H 0.775270 0.526276 0.201458 0.034 Uiso 1 1 calc GR . . . .
H9BC H 0.703535 0.483999 0.194171 0.034 Uiso 1 1 calc GR . . . .
C10 C 0.6577(3) 0.6218(2) 0.06727(19) 0.0174(11) Uani 1 1 d . . . . .
C10A C 0.3993(3) 0.4347(2) 0.2184(2) 0.0168(11) Uani 1 1 d . . . . .
C10B C 0.7772(3) 0.4436(2) 0.3237(2) 0.0180(11) Uani 1 1 d . . . . .
C11 C 0.6435(3) 0.6731(2) 0.0945(2) 0.0174(11) Uani 1 1 d . . . . .
C11A C 0.3316(3) 0.4114(2) 0.1990(2) 0.0204(11) Uani 1 1 d . . . . .
C11B C 0.8563(3) 0.4523(2) 0.3171(2) 0.0214(12) Uani 1 1 d . . . . .
C12 C 0.6156(3) 0.7029(2) 0.1458(2) 0.0172(11) Uani 1 1 d . . . . .
C12A C 0.2736(3) 0.4004(2) 0.2351(2) 0.0226(12) Uani 1 1 d . . . . .
H12A H 0.227448 0.384142 0.221697 0.027 Uiso 1 1 calc R . . . .
C12B C 0.9034(3) 0.4054(3) 0.3253(2) 0.0222(12) Uani 1 1 d . . . . .
H12B H 0.956927 0.410945 0.322042 0.027 Uiso 1 1 calc R . . . .
C13A C 0.2798(3) 0.4119(2) 0.2897(2) 0.0214(12) Uani 1 1 d . . . . .
C13B C 0.8766(3) 0.3505(2) 0.3380(2) 0.0204(12) Uani 1 1 d . . . . .
C14A C 0.3474(3) 0.4358(2) 0.3081(2) 0.0194(12) Uani 1 1 d . . . . .
H14A H 0.352508 0.444727 0.345682 0.023 Uiso 1 1 calc R . . . .
C14B C 0.7996(3) 0.3448(2) 0.3448(2) 0.0201(12) Uani 1 1 d . . . . .
H14B H 0.779990 0.307617 0.353998 0.024 Uiso 1 1 calc R . . . .
C15A C 0.4081(3) 0.4471(2) 0.2733(2) 0.0181(11) Uani 1 1 d . . . . .
C15B C 0.7485(3) 0.3901(2) 0.33902(19) 0.0181(11) Uani 1 1 d . . . . .
C16A C 0.4802(3) 0.4730(3) 0.2957(2) 0.0247(13) Uani 1 1 d . . . . .
H16A H 0.524191 0.457189 0.276105 0.037 Uiso 1 1 calc GR . . . .
H16B H 0.484522 0.463510 0.334505 0.037 Uiso 1 1 calc GR . . . .
H16C H 0.478805 0.515265 0.291234 0.037 Uiso 1 1 calc GR . . . .
C16B C 0.6658(3) 0.3800(2) 0.3500(2) 0.0222(11) Uani 1 1 d . . . . .
H16D H 0.650621 0.342421 0.334903 0.033 Uiso 1 1 calc GR . . . .
H16E H 0.635649 0.410910 0.333035 0.033 Uiso 1 1 calc GR . . . .
H16F H 0.656935 0.380129 0.389447 0.033 Uiso 1 1 calc GR . . . .
C17A C 0.3205(3) 0.4025(3) 0.1387(2) 0.0269(13) Uani 1 1 d . . . . .
H17A H 0.330856 0.438927 0.119495 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.267762 0.390437 0.131737 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.355556 0.372396 0.125790 0.040 Uiso 1 1 calc GR . . . .
C17B C 0.8884(3) 0.5110(2) 0.3043(2) 0.0259(13) Uani 1 1 d . . . . .
H17D H 0.942917 0.511606 0.313141 0.039 Uiso 1 1 calc GR . . . .
H17E H 0.861797 0.540431 0.325969 0.039 Uiso 1 1 calc GR . . . .
H17F H 0.881424 0.519266 0.265499 0.039 Uiso 1 1 calc GR . . . .
C18A C 0.2131(3) 0.3978(3) 0.3281(2) 0.0271(14) Uani 1 1 d . . . . .
C18B C 0.9331(3) 0.3013(2) 0.3470(2) 0.0270(13) Uani 1 1 d . . . . .
C19A C 0.1450(4) 0.4350(3) 0.3115(3) 0.0412(17) Uani 1 1 d . . . . .
H19A H 0.158212 0.476169 0.315223 0.062 Uiso 1 1 calc GR . . . .
H19B H 0.101407 0.426044 0.335021 0.062 Uiso 1 1 calc GR . . . .
H19C H 0.131612 0.426775 0.273522 0.062 Uiso 1 1 calc GR . . . .
C19B C 0.9830(3) 0.3157(3) 0.3959(3) 0.0324(15) Uani 1 1 d . . . . .
H19D H 1.008049 0.353224 0.389936 0.049 Uiso 1 1 calc GR . . . .
H19E H 1.021767 0.285478 0.400463 0.049 Uiso 1 1 calc GR . . . .
H19F H 0.951291 0.317812 0.428700 0.049 Uiso 1 1 calc GR . . . .
C20A C 0.1929(4) 0.3338(3) 0.3239(3) 0.0375(16) Uani 1 1 d . . . . .
H20A H 0.177027 0.324920 0.286551 0.056 Uiso 1 1 calc GR . . . .
H20B H 0.151052 0.324964 0.349030 0.056 Uiso 1 1 calc GR . . . .
H20C H 0.237582 0.310316 0.333370 0.056 Uiso 1 1 calc GR . . . .
C20B C 0.8940(4) 0.2435(3) 0.3575(3) 0.0378(16) Uani 1 1 d . . . . .
H20D H 0.864059 0.245981 0.391144 0.057 Uiso 1 1 calc GR . . . .
H20E H 0.932649 0.212988 0.361260 0.057 Uiso 1 1 calc GR . . . .
H20F H 0.860172 0.234215 0.326976 0.057 Uiso 1 1 calc GR . . . .
C21A C 0.2322(4) 0.4113(3) 0.3875(3) 0.0404(17) Uani 1 1 d . . . . .
H21A H 0.275688 0.387641 0.399109 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.187911 0.402509 0.410461 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.245151 0.452541 0.391096 0.061 Uiso 1 1 calc GR . . . .
C21B C 0.9832(4) 0.2950(3) 0.2967(3) 0.0409(17) Uani 1 1 d . . . . .
H21D H 0.951930 0.282599 0.265734 0.061 Uiso 1 1 calc GR . . . .
H21E H 1.022968 0.266022 0.303619 0.061 Uiso 1 1 calc GR . . . .
H21F H 1.007091 0.332449 0.288316 0.061 Uiso 1 1 calc GR . . . .
C22A C 0.6596(3) 0.3027(2) 0.0755(2) 0.0178(11) Uani 1 1 d . . . . .
C22B C 0.5493(3) 0.5818(2) 0.4720(2) 0.0219(12) Uani 1 1 d . . . . .
C23A C 0.7219(3) 0.2774(2) 0.1021(2) 0.0227(12) Uani 1 1 d . . . . .
C23B C 0.5686(3) 0.6283(2) 0.5042(2) 0.0211(12) Uani 1 1 d . . . . .
C24A C 0.7441(3) 0.2218(2) 0.0866(2) 0.0237(13) Uani 1 1 d . . . . .
H24A H 0.785509 0.203661 0.104852 0.028 Uiso 1 1 calc R . . . .
C24B C 0.5497(3) 0.6253(3) 0.5592(2) 0.0243(13) Uani 1 1 d . . . . .
H24B H 0.562148 0.657005 0.582259 0.029 Uiso 1 1 calc R . . . .
C25A C 0.7071(3) 0.1924(2) 0.0453(2) 0.0224(12) Uani 1 1 d . . . . .
C25B C 0.5134(3) 0.5773(3) 0.5814(2) 0.0251(13) Uani 1 1 d . . . . .
C26A C 0.6475(3) 0.2191(2) 0.0198(2) 0.0252(13) Uani 1 1 d . . . . .
H26A H 0.602988 0.192911 0.023629 0.030 Uiso 1 1 calc R . . . .
H26B H 0.660181 0.220156 -0.019479 0.030 Uiso 1 1 calc R . . . .
C26B C 0.4942(3) 0.5320(3) 0.5461(2) 0.0263(13) Uani 1 1 d . . . . .
H26C H 0.468227 0.499123 0.560251 0.032 Uiso 1 1 calc R . . . .
C27A C 0.6225(3) 0.2743(2) 0.0336(2) 0.0216(12) Uani 1 1 d . . . . .
C27B C 0.5117(3) 0.5338(3) 0.4914(2) 0.0239(12) Uani 1 1 d . . . . .
C28A C 0.5594(4) 0.3035(3) 0.0031(2) 0.0315(15) Uani 1 1 d . . . . .
H28A H 0.580623 0.334447 -0.019678 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.522885 0.320089 0.028985 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.533401 0.274997 -0.020013 0.047 Uiso 1 1 calc GR . . . .
C28B C 0.4884(4) 0.4845(3) 0.4556(2) 0.0312(14) Uani 1 1 d . . . . .
H28D H 0.450911 0.498166 0.428941 0.047 Uiso 1 1 calc GR . . . .
H28E H 0.465805 0.453688 0.477855 0.047 Uiso 1 1 calc GR . . . .
H28F H 0.533332 0.469364 0.436519 0.047 Uiso 1 1 calc GR . . . .
C29A C 0.7653(3) 0.3096(3) 0.1447(3) 0.0313(14) Uani 1 1 d . . . . .
H29A H 0.798227 0.338490 0.127279 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.796635 0.282229 0.165479 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.729434 0.329091 0.169223 0.047 Uiso 1 1 calc GR . . . .
C29B C 0.6089(3) 0.6814(3) 0.4827(2) 0.0260(13) Uani 1 1 d . . . . .
H29D H 0.572123 0.706399 0.463835 0.039 Uiso 1 1 calc GR . . . .
H29E H 0.648967 0.669557 0.457127 0.039 Uiso 1 1 calc GR . . . .
H29F H 0.631849 0.702815 0.513021 0.039 Uiso 1 1 calc GR . . . .
C30A C 0.7370(4) 0.1325(2) 0.0276(2) 0.0289(14) Uani 1 1 d . . . . .
C30B C 0.4939(4) 0.5746(3) 0.6422(2) 0.0318(14) Uani 1 1 d . . . . .
C31A C 0.8172(4) 0.1395(3) 0.0047(3) 0.0357(15) Uani 1 1 d . . . . .
H31A H 0.816329 0.167644 -0.025267 0.054 Uiso 1 1 calc GR . . . .
H31B H 0.835457 0.102022 -0.008843 0.054 Uiso 1 1 calc GR . . . .
H31C H 0.851389 0.153483 0.033424 0.054 Uiso 1 1 calc GR . . . .
C31B C 0.5688(5) 0.5766(4) 0.6732(3) 0.0446(14) Uani 0.766(6) 1 d . . P A 1
H31D H 0.600232 0.543186 0.662954 0.067 Uiso 0.766(6) 1 calc GR . P A 1
H31E H 0.558502 0.575326 0.712461 0.067 Uiso 0.766(6) 1 calc GR . P A 1
H31F H 0.595935 0.612550 0.664360 0.067 Uiso 0.766(6) 1 calc GR . P A 1
C32A C 0.7385(4) 0.0911(3) 0.0762(3) 0.0368(16) Uani 1 1 d . . . . .
H32A H 0.771206 0.107247 0.104792 0.055 Uiso 1 1 calc GR . . . .
H32B H 0.758579 0.053413 0.064610 0.055 Uiso 1 1 calc GR . . . .
H32C H 0.686574 0.086217 0.090291 0.055 Uiso 1 1 calc GR . . . .
C32B C 0.5205(19) 0.6275(14) 0.6730(10) 0.0446(14) Uani 0.234(6) 1 d . . P A 2
H32D H 0.576402 0.628668 0.673140 0.067 Uiso 0.234(6) 1 calc GR . P A 2
H32E H 0.501713 0.625719 0.710539 0.067 Uiso 0.234(6) 1 calc GR . P A 2
H32F H 0.500699 0.662534 0.655281 0.067 Uiso 0.234(6) 1 calc GR . P A 2
C33A C 0.6863(4) 0.1053(3) -0.0161(3) 0.0352(15) Uani 1 1 d . . . . .
H33A H 0.634205 0.101320 -0.002058 0.053 Uiso 1 1 calc GR . . . .
H33B H 0.706230 0.066871 -0.025735 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.685923 0.130098 -0.048490 0.053 Uiso 1 1 calc GR . . . .
C33B C 0.4455(6) 0.6257(4) 0.6585(3) 0.0446(14) Uani 0.766(6) 1 d . . P A 1
H33D H 0.471387 0.661777 0.648023 0.067 Uiso 0.766(6) 1 calc GR . P A 1
H33E H 0.437652 0.625288 0.697977 0.067 Uiso 0.766(6) 1 calc GR . P A 1
H33F H 0.396043 0.623473 0.639989 0.067 Uiso 0.766(6) 1 calc GR . P A 1
C34B C 0.4039(17) 0.5759(14) 0.6458(11) 0.0446(14) Uani 0.234(6) 1 d . . P A 2
H34A H 0.384925 0.612562 0.630637 0.067 Uiso 0.234(6) 1 calc GR . P A 2
H34B H 0.388070 0.572680 0.683946 0.067 Uiso 0.234(6) 1 calc GR . P A 2
H34C H 0.382742 0.543387 0.624977 0.067 Uiso 0.234(6) 1 calc GR . P A 2
C35B C 0.4534(6) 0.5188(4) 0.6590(3) 0.0446(14) Uani 0.766(6) 1 d . . P A 1
H35A H 0.405055 0.515545 0.639256 0.067 Uiso 0.766(6) 1 calc GR . P A 1
H35B H 0.443410 0.519670 0.698273 0.067 Uiso 0.766(6) 1 calc GR . P A 1
H35C H 0.485891 0.485463 0.650336 0.067 Uiso 0.766(6) 1 calc GR . P A 1
C36B C 0.5220(19) 0.5230(14) 0.6661(10) 0.0446(14) Uani 0.234(6) 1 d . . P A 2
H36A H 0.489957 0.490221 0.655018 0.067 Uiso 0.234(6) 1 calc GR . P A 2
H36B H 0.521128 0.526718 0.705808 0.067 Uiso 0.234(6) 1 calc GR . P A 2
H36C H 0.574561 0.516341 0.653862 0.067 Uiso 0.234(6) 1 calc DGR . P A 2
O1 O 1.0290(4) 0.4605(3) 0.4325(3) 0.091(2) Uani 1 1 d . . . . .
O1S O 0.3383(3) 0.7440(3) 0.6923(2) 0.0705(17) Uani 1 1 d D . . . .
O2S O 0.3788(3) 0.6623(2) 0.26141(18) 0.0411(11) Uani 1 1 d . . . . .
O3S O 0.5594(3) 0.1502(2) 0.41523(19) 0.0488(13) Uani 1 1 d . . . . .
O4S O 0.6832(4) 0.4006(2) 0.6440(2) 0.0675(16) Uani 1 1 d . . . . .
O18S O 0.3987(3) 0.3570(3) 0.8436(3) 0.087(2) Uani 1 1 d . . . B 1
O28S O 0.3310(9) 0.3989(6) 0.6089(7) 0.238(7) Uani 1 1 d . . . . .
C1S C 0.2682(4) 0.7695(4) 0.7073(3) 0.0525(15) Uani 1 1 d D . . . .
H1SA H 0.274446 0.811793 0.713056 0.063 Uiso 1 1 calc R . . . .
H1SB H 0.248607 0.751918 0.741305 0.063 Uiso 1 1 calc R . . . .
C2AA C 0.3074(4) 0.6405(3) 0.2761(3) 0.0498(19) Uani 1 1 d . . . . .
H2AA H 0.302638 0.638827 0.316200 0.060 Uiso 1 1 calc R . . . .
H2AB H 0.300672 0.600783 0.261371 0.060 Uiso 1 1 calc R . . . .
C2G C 1.0162(5) 0.5556(4) 0.4584(7) 0.125(4) Uani 1 1 d D . . . .
H2GA H 1.026469 0.572556 0.494746 0.149 Uiso 1 1 calc R . . . .
H2GB H 1.020885 0.586459 0.430566 0.149 Uiso 1 1 calc R . . . .
C2S C 0.2159(4) 0.7583(3) 0.6620(3) 0.0452(18) Uani 1 1 d . . . . .
H2SA H 0.183791 0.792747 0.654520 0.054 Uiso 1 1 calc R . . . .
H2SB H 0.182362 0.724859 0.670164 0.054 Uiso 1 1 calc R . . . .
C3AA C 0.2920(4) 0.7335(3) 0.2342(3) 0.0382(16) Uani 1 1 d . . . . .
H3AA H 0.295369 0.735163 0.193979 0.046 Uiso 1 1 calc R . . . .
H3AB H 0.267739 0.769497 0.247801 0.046 Uiso 1 1 calc R . . . .
C3S C 0.2674(4) 0.7452(3) 0.6142(3) 0.054(2) Uani 1 1 d . . . . .
H3SA H 0.261243 0.704478 0.602121 0.065 Uiso 1 1 calc R . . . .
H3SB H 0.256407 0.771388 0.583274 0.065 Uiso 1 1 calc R . . . .
C4AA C 0.3691(4) 0.7241(3) 0.2596(3) 0.0380(16) Uani 1 1 d . . . . .
H4AA H 0.409565 0.742414 0.237305 0.046 Uiso 1 1 calc R . . . .
H4AB H 0.370794 0.740849 0.296726 0.046 Uiso 1 1 calc R . . . .
C4S C 0.3462(4) 0.7555(4) 0.6362(3) 0.0525(15) Uani 1 1 d D . . . .
H4SA H 0.383583 0.728879 0.619197 0.063 Uiso 1 1 calc R . . . .
H4SB H 0.362554 0.796060 0.629849 0.063 Uiso 1 1 calc R . . . .
C5S C 0.5160(5) 0.3410(4) 0.7996(4) 0.061(2) Uani 1 1 d . . . . .
H5SA H 0.554753 0.365804 0.817420 0.074 Uiso 1 1 calc R . . . .
H5SB H 0.541994 0.309309 0.779642 0.074 Uiso 1 1 calc R . . . .
C6S C 0.2489(4) 0.6800(3) 0.2530(3) 0.0451(18) Uani 1 1 d . . . . .
H6SA H 0.210623 0.690381 0.280977 0.054 Uiso 1 1 calc R . . . .
H6SB H 0.222418 0.661347 0.221972 0.054 Uiso 1 1 calc R . . . .
C8S C 0.3241(13) 0.3768(8) 0.5571(5) 0.208(12) Uani 1 1 d . . . . .
H8SA H 0.375085 0.372012 0.540361 0.250 Uiso 1 1 calc R . . . .
H8SB H 0.298732 0.338403 0.558224 0.250 Uiso 1 1 calc R . . . .
C9S C 0.5510(4) 0.1662(3) 0.4702(3) 0.0478(19) Uani 1 1 d . . . . .
H9SA H 0.560462 0.132513 0.494253 0.057 Uiso 1 1 calc R . . . .
H9SB H 0.498722 0.180807 0.477024 0.057 Uiso 1 1 calc R . . . .
C10S C 0.6081(8) 0.2125(5) 0.4803(4) 0.107(5) Uani 1 1 d . . . . .
H10A H 0.583221 0.247323 0.496001 0.128 Uiso 1 1 calc R . . . .
H10B H 0.647809 0.198822 0.505923 0.22(9) Uiso 1 1 calc R . . . .
C11S C 0.6418(5) 0.2261(4) 0.4269(3) 0.060(2) Uani 1 1 d . . . . .
H11A H 0.693912 0.209864 0.423848 0.072 Uiso 1 1 calc R . . . .
H11B H 0.644041 0.268556 0.420934 0.072 Uiso 1 1 calc R . . . .
C12S C 0.5891(4) 0.1980(3) 0.3873(3) 0.0491(18) Uani 1 1 d . . . . .
H12C H 0.547821 0.224927 0.376382 0.059 Uiso 1 1 calc R . . . .
H12D H 0.616993 0.185379 0.354263 0.059 Uiso 1 1 calc R . . . .
C13 C 0.9572(4) 0.4656(3) 0.4544(3) 0.054(2) Uani 1 1 d D . . . .
H13A H 0.955052 0.448252 0.491250 0.065 Uiso 1 1 calc R . . . .
H13B H 0.918681 0.446507 0.430981 0.065 Uiso 1 1 calc R . . . .
C13S C 0.6647(5) 0.3413(4) 0.6561(3) 0.065(2) Uani 1 1 d . . . . .
H13C H 0.625150 0.339095 0.684846 0.078 Uiso 1 1 calc R . . . .
H13D H 0.710457 0.319832 0.668476 0.078 Uiso 1 1 calc R . . . .
C14 C 1.0668(5) 0.5095(4) 0.4474(8) 0.169(9) Uani 1 1 d D . . . .
H14C H 1.102027 0.521083 0.417807 0.203 Uiso 1 1 calc R . . . .
H14D H 1.097731 0.501381 0.480261 0.203 Uiso 1 1 calc R . . . .
C14S C 0.6359(6) 0.3173(4) 0.6047(4) 0.079(3) Uani 1 1 d . . . . .
H14E H 0.601247 0.284096 0.611194 0.095 Uiso 1 1 calc R . . . .
H14F H 0.678340 0.304579 0.580857 0.095 Uiso 1 1 calc R . . . .
C15 C 0.9442(5) 0.5301(4) 0.4568(7) 0.125(4) Uani 1 1 d D . . . .
H15A H 0.915738 0.543385 0.424218 0.149 Uiso 1 1 calc R . . . .
H15B H 0.914516 0.540528 0.489663 0.149 Uiso 1 1 calc R . . . .
C15S C 0.5946(6) 0.3669(5) 0.5807(5) 0.089(3) Uani 1 1 d . . . . .
H15C H 0.592546 0.363811 0.540500 0.107 Uiso 1 1 calc R . . . .
H15D H 0.541991 0.369462 0.595130 0.107 Uiso 1 1 calc R . . . .
C16S C 0.6404(5) 0.4168(3) 0.5977(3) 0.055(2) Uani 1 1 d . . . . .
H16G H 0.675051 0.428759 0.567898 0.066 Uiso 1 1 calc R . . . .
H16H H 0.606727 0.449972 0.606672 0.066 Uiso 1 1 calc DR . . . .
C17S C 0.4602(5) 0.3176(4) 0.8400(4) 0.072(3) Uani 1 1 d . . . . .
H17G H 0.441562 0.279038 0.828119 0.086 Uiso 1 1 calc R . . B .
H17H H 0.484935 0.313180 0.876017 0.086 Uiso 1 1 calc R . . B .
C19S C 0.4104(6) 0.3999(4) 0.8032(6) 0.097(4) Uani 1 1 d . . . B 1
H19G H 0.431201 0.435708 0.819793 0.117 Uiso 1 1 calc R . . B 1
H19H H 0.361597 0.409458 0.785016 0.117 Uiso 1 1 calc R . . B 1
C20S C 0.4660(6) 0.3755(4) 0.7627(5) 0.083(3) Uani 1 1 d . . . . .
H20G H 0.440364 0.350692 0.735372 0.100 Uiso 1 1 calc R . . B .
H20H H 0.494848 0.406586 0.743879 0.100 Uiso 1 1 calc R . . B .
C25S C 0.2811(13) 0.4153(9) 0.5274(5) 0.180(8) Uani 1 1 d . . . . .
H25A H 0.253122 0.394887 0.498073 0.216 Uiso 1 1 calc R . . . .
H25B H 0.314099 0.445329 0.510727 0.216 Uiso 1 1 calc R . . . .
C26S C 0.2276(9) 0.4417(6) 0.5661(7) 0.128(5) Uani 1 1 d . . . . .
H26D H 0.218894 0.483118 0.557310 0.153 Uiso 1 1 calc R . . . .
H26E H 0.177960 0.421153 0.565688 0.153 Uiso 1 1 calc R . . . .
C27S C 0.2618(7) 0.4361(7) 0.6147(8) 0.136(5) Uani 1 1 d . . . . .
H27A H 0.226096 0.418211 0.641060 0.163 Uiso 1 1 calc R . . . .
H27B H 0.276569 0.474787 0.628708 0.163 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.2644(16) . ?
Ni1 Cl2 2.2321(15) . ?
Ni1 N1B 1.979(4) . ?
Ni1 N2B 2.165(4) . ?
Ni1 N3B 2.128(4) . ?
Ni2 Cl3 2.2244(16) . ?
Ni2 Cl4 2.2453(16) . ?
Ni2 N1A 1.968(4) . ?
Ni2 N2A 2.252(4) . ?
Ni2 N3A 2.152(4) . ?
N1A C3A 1.339(6) . ?
N1A C7A 1.329(6) . ?
N1B C3B 1.325(6) . ?
N1B C7B 1.331(6) . ?
N2A C8A 1.278(6) . ?
N2A C10A 1.419(6) . ?
N2B C2B 1.274(6) . ?
N2B C22B 1.453(7) . ?
N3A C2A 1.267(7) . ?
N3A C22A 1.436(7) . ?
N3B C8B 1.270(6) . ?
N3B C10B 1.433(7) . ?
C1 C2 1.418(7) . ?
C1 C5B 1.467(7) . ?
C1 C12 1.378(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.485(8) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C2B 1.483(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(8) . ?
C2A C3A 1.479(7) . ?
C2B C3B 1.486(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(8) . ?
C3A C4A 1.389(7) . ?
C3B C4B 1.373(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.385(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.397(7) . ?
C5 C6 1.476(7) . ?
C5 C11 2.038(7) . ?
C5 C12 1.416(7) . ?
C5A C6A 1.404(7) . ?
C5A C10 1.455(7) . ?
C5B C6B 1.401(7) . ?
C6 C7 1.360(7) . ?
C6 C11 1.410(7) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.379(7) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.372(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(8) . ?
C7A C8A 1.475(7) . ?
C7B C8B 1.494(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(7) . ?
C8A C9A 1.483(7) . ?
C8B C9B 1.486(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.416(7) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10 C11 1.381(7) . ?
C10A C11A 1.387(7) . ?
C10A C15A 1.386(7) . ?
C10B C11B 1.410(8) . ?
C10B C15B 1.382(7) . ?
C11 C12 1.515(7) . ?
C11A C12A 1.372(7) . ?
C11A C17A 1.506(7) . ?
C11B C12B 1.374(8) . ?
C11B C17B 1.496(8) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.373(8) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.386(8) . ?
C13A C14A 1.382(7) . ?
C13A C18A 1.536(8) . ?
C13B C14B 1.367(8) . ?
C13B C18B 1.521(8) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.390(7) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.383(7) . ?
C15A C16A 1.501(7) . ?
C15B C16B 1.492(7) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A C19A 1.526(9) . ?
C18A C20A 1.521(9) . ?
C18A C21A 1.528(9) . ?
C18B C19B 1.522(8) . ?
C18B C20B 1.519(8) . ?
C18B C21B 1.523(8) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22A C23A 1.398(7) . ?
C22A C27A 1.381(7) . ?
C22B C23B 1.374(8) . ?
C22B C27B 1.373(8) . ?
C23A C24A 1.393(8) . ?
C23A C29A 1.490(8) . ?
C23B C24B 1.393(7) . ?
C23B C29B 1.509(8) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.380(8) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.387(8) . ?
C25A C26A 1.364(8) . ?
C25A C30A 1.539(8) . ?
C25B C26B 1.396(8) . ?
C25B C30B 1.534(8) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.388(8) . ?
C26B H26C 0.9500 . ?
C26B C27B 1.379(7) . ?
C27A C28A 1.495(8) . ?
C27B C28B 1.493(8) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A C31A 1.521(8) . ?
C30A C32A 1.528(9) . ?
C30A C33A 1.528(9) . ?
C30B C31B 1.519(11) . ?
C30B C32B 1.51(3) . ?
C30B C33B 1.505(11) . ?
C30B C34B 1.58(3) . ?
C30B C35B 1.524(11) . ?
C30B C36B 1.41(3) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
O1 C13 1.374(9) . ?
O1 C14 1.359(10) . ?
O1S C1S 1.411(8) . ?
O1S C4S 1.409(8) . ?
O2S C2AA 1.397(8) . ?
O2S C4AA 1.436(8) . ?
O3S C9S 1.406(8) . ?
O3S C12S 1.398(8) . ?
O4S C13S 1.436(9) . ?
O4S C16S 1.412(9) . ?
O18S C17S 1.411(10) . ?
O18S C19S 1.417(13) . ?
O28S C8S 1.375(17) . ?
O28S C27S 1.491(16) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.464(10) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C6S 1.483(10) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C2G C14 1.410(12) . ?
C2G C15 1.393(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.510(10) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C3AA C4AA 1.504(9) . ?
C3AA C6S 1.517(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.501(10) . ?
C4AA H4AA 0.9900 . ?
C4AA H4AB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C17S 1.494(12) . ?
C5S C20S 1.490(12) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C25S 1.374(19) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.485(11) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C10S C11S 1.472(12) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C11S C12S 1.491(10) . ?
C12S H12C 0.9900 . ?
C12S H12D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C15 1.505(13) . ?
C13S H13C 0.9900 . ?
C13S H13D 0.9900 . ?
C13S C14S 1.468(12) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C14S H14F 0.9900 . ?
C14S C15S 1.475(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15S H15C 0.9900 . ?
C15S H15D 0.9900 . ?
C15S C16S 1.464(12) . ?
C16S H16G 0.9900 . ?
C16S H16H 0.9900 . ?
C17S H17G 0.9900 . ?
C17S H17H 0.9900 . ?
C19S H19G 0.9900 . ?
C19S H19H 0.9900 . ?
C19S C20S 1.501(14) . ?
C20S H20G 0.9900 . ?
C20S H20H 0.9900 . ?
C25S H25A 0.9900 . ?
C25S H25B 0.9900 . ?
C25S C26S 1.47(2) . ?
C26S H26D 0.9900 . ?
C26S H26E 0.9900 . ?
C26S C27S 1.342(18) . ?
C27S H27A 0.9900 . ?
C27S H27B 0.9900 . ?

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
Cl2 Ni1 Cl1 104.95(6) . . ?
N1B Ni1 Cl1 93.19(14) . . ?
N1B Ni1 Cl2 161.75(14) . . ?
N1B Ni1 N2B 76.16(17) . . ?
N1B Ni1 N3B 76.05(17) . . ?
N2B Ni1 Cl1 99.36(13) . . ?
N2B Ni1 Cl2 98.53(12) . . ?
N3B Ni1 Cl1 94.33(12) . . ?
N3B Ni1 Cl2 104.01(13) . . ?
N3B Ni1 N2B 149.57(16) . . ?
Cl3 Ni2 Cl4 110.76(6) . . ?
Cl3 Ni2 N2A 102.06(12) . . ?
Cl4 Ni2 N2A 92.85(11) . . ?
N1A Ni2 Cl3 152.56(13) . . ?
N1A Ni2 Cl4 96.69(13) . . ?
N1A Ni2 N2A 75.71(16) . . ?
N1A Ni2 N3A 76.99(16) . . ?
N3A Ni2 Cl3 99.19(12) . . ?
N3A Ni2 Cl4 96.52(12) . . ?
N3A Ni2 N2A 151.97(16) . . ?
C3A N1A Ni2 118.8(3) . . ?
C7A N1A Ni2 120.8(3) . . ?
C7A N1A C3A 120.2(4) . . ?
C3B N1B Ni1 118.7(3) . . ?
C3B N1B C7B 120.0(4) . . ?
C7B N1B Ni1 118.4(3) . . ?
C8A N2A Ni2 112.3(3) . . ?
C8A N2A C10A 117.9(4) . . ?
C10A N2A Ni2 129.4(3) . . ?
C2B N2B Ni1 114.6(3) . . ?
C2B N2B C22B 119.7(4) . . ?
C22B N2B Ni1 125.6(3) . . ?
C2A N3A Ni2 114.2(3) . . ?
C2A N3A C22A 119.2(4) . . ?
C22A N3A Ni2 126.5(3) . . ?
C8B N3B Ni1 114.8(4) . . ?
C8B N3B C10B 120.9(4) . . ?
C10B N3B Ni1 124.1(3) . . ?
C2 C1 C5B 118.6(5) . . ?
C12 C1 C2 113.4(5) . . ?
C12 C1 C5B 127.9(5) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
C1 C2 H2 117.8 . . ?
C3 C2 C1 124.4(5) . . ?
C3 C2 H2 117.8 . . ?
N3A C2A C1A 126.8(5) . . ?
N3A C2A C3A 115.8(5) . . ?
C3A C2A C1A 117.4(5) . . ?
N2B C2B C1B 127.7(5) . . ?
N2B C2B C3B 114.6(4) . . ?
C1B C2B C3B 117.7(4) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.1(5) . . ?
C4 C3 H3 119.0 . . ?
N1A C3A C2A 113.6(5) . . ?
N1A C3A C4A 121.5(5) . . ?
C4A C3A C2A 124.8(5) . . ?
N1B C3B C2B 113.7(4) . . ?
N1B C3B C4B 121.6(5) . . ?
C4B C3B C2B 124.5(5) . . ?
C3 C4 H4 122.8 . . ?
C5 C4 C3 114.5(5) . . ?
C5 C4 H4 122.8 . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A C3A 119.1(5) . . ?
C5A C4A H4A 120.4 . . ?
C3B C4B H4B 120.3 . . ?
C3B C4B C5B 119.5(5) . . ?
C5B C4B H4B 120.3 . . ?
C4 C5 C6 145.0(5) . . ?
C4 C5 C11 169.9(5) . . ?
C4 C5 C12 123.4(5) . . ?
C6 C5 C11 43.8(3) . . ?
C12 C5 C6 91.6(4) . . ?
C12 C5 C11 48.0(3) . . ?
C4A C5A C6A 118.2(5) . . ?
C4A C5A C10 123.4(5) . . ?
C6A C5A C10 118.1(5) . . ?
C4B C5B C1 118.5(5) . . ?
C4B C5B C6B 117.5(5) . . ?
C6B C5B C1 123.7(5) . . ?
C7 C6 C5 147.0(5) . . ?
C7 C6 C11 123.2(5) . . ?
C11 C6 C5 89.8(4) . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A C5A 119.3(5) . . ?
C7A C6A H6A 120.3 . . ?
C5B C6B H6B 120.5 . . ?
C7B C6B C5B 118.9(5) . . ?
C7B C6B H6B 120.5 . . ?
C6 C7 H7 122.2 . . ?
C6 C7 C8 115.5(5) . . ?
C8 C7 H7 122.2 . . ?
N1A C7A C6A 121.6(5) . . ?
N1A C7A C8A 114.9(4) . . ?
C6A C7A C8A 123.5(4) . . ?
N1B C7B C6B 122.0(5) . . ?
N1B C7B C8B 111.2(4) . . ?
C6B C7B C8B 126.7(5) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(5) . . ?
C9 C8 H8 119.0 . . ?
N2A C8A C7A 116.1(4) . . ?
N2A C8A C9A 126.0(5) . . ?
C7A C8A C9A 117.8(4) . . ?
N3B C8B C7B 115.4(5) . . ?
N3B C8B C9B 126.9(5) . . ?
C9B C8B C7B 117.7(4) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.5(5) . . ?
C10 C9 H9 118.8 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C9 C10 C5A 120.3(5) . . ?
C11 C10 C5A 124.5(4) . . ?
C11 C10 C9 114.8(5) . . ?
C11A C10A N2A 118.8(4) . . ?
C15A C10A N2A 120.5(5) . . ?
C15A C10A C11A 120.7(5) . . ?
C11B C10B N3B 119.4(5) . . ?
C15B C10B N3B 119.4(5) . . ?
C15B C10B C11B 121.1(5) . . ?
C6 C11 C5 46.4(3) . . ?
C6 C11 C12 90.2(4) . . ?
C10 C11 C5 166.4(4) . . ?
C10 C11 C6 121.5(5) . . ?
C10 C11 C12 148.1(5) . . ?
C12 C11 C5 44.0(3) . . ?
C10A C11A C17A 120.1(5) . . ?
C12A C11A C10A 118.8(5) . . ?
C12A C11A C17A 120.9(5) . . ?
C10B C11B C17B 121.5(5) . . ?
C12B C11B C10B 117.4(5) . . ?
C12B C11B C17B 121.0(5) . . ?
C1 C12 C5 122.0(5) . . ?
C1 C12 C11 150.0(5) . . ?
C5 C12 C11 88.0(4) . . ?
C11A C12A H12A 118.7 . . ?
C11A C12A C13A 122.5(5) . . ?
C13A C12A H12A 118.7 . . ?
C11B C12B H12B 118.4 . . ?
C11B C12B C13B 123.2(5) . . ?
C13B C12B H12B 118.4 . . ?
C12A C13A C14A 117.6(5) . . ?
C12A C13A C18A 120.0(5) . . ?
C14A C13A C18A 122.4(5) . . ?
C12B C13B C18B 119.6(5) . . ?
C14B C13B C12B 116.7(5) . . ?
C14B C13B C18B 123.6(5) . . ?
C13A C14A H14A 119.0 . . ?
C13A C14A C15A 122.0(5) . . ?
C15A C14A H14A 119.0 . . ?
C13B C14B H14B 118.2 . . ?
C13B C14B C15B 123.6(5) . . ?
C15B C14B H14B 118.2 . . ?
C10A C15A C14A 118.3(5) . . ?
C10A C15A C16A 122.2(5) . . ?
C14A C15A C16A 119.5(4) . . ?
C10B C15B C14B 117.8(5) . . ?
C10B C15B C16B 122.8(5) . . ?
C14B C15B C16B 119.4(5) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C11A C17A H17A 109.5 . . ?
C11A C17A H17B 109.5 . . ?
C11A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C11B C17B H17D 109.5 . . ?
C11B C17B H17E 109.5 . . ?
C11B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C19A C18A C13A 108.2(5) . . ?
C19A C18A C21A 108.2(5) . . ?
C20A C18A C13A 109.9(5) . . ?
C20A C18A C19A 110.1(5) . . ?
C20A C18A C21A 108.3(5) . . ?
C21A C18A C13A 112.2(5) . . ?
C13B C18B C19B 108.9(5) . . ?
C13B C18B C21B 109.1(5) . . ?
C19B C18B C21B 109.2(5) . . ?
C20B C18B C13B 112.7(5) . . ?
C20B C18B C19B 108.5(5) . . ?
C20B C18B C21B 108.4(5) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23A C22A N3A 119.3(5) . . ?
C27A C22A N3A 119.5(5) . . ?
C27A C22A C23A 121.2(5) . . ?
C23B C22B N2B 118.0(5) . . ?
C27B C22B N2B 118.7(5) . . ?
C27B C22B C23B 123.1(5) . . ?
C22A C23A C29A 121.3(5) . . ?
C24A C23A C22A 118.3(5) . . ?
C24A C23A C29A 120.4(5) . . ?
C22B C23B C24B 117.4(5) . . ?
C22B C23B C29B 123.1(5) . . ?
C24B C23B C29B 119.5(5) . . ?
C23A C24A H24A 119.3 . . ?
C25A C24A C23A 121.4(5) . . ?
C25A C24A H24A 119.3 . . ?
C23B C24B H24B 119.0 . . ?
C25B C24B C23B 122.0(5) . . ?
C25B C24B H24B 119.0 . . ?
C24A C25A C30A 119.2(5) . . ?
C26A C25A C24A 118.4(5) . . ?
C26A C25A C30A 122.3(5) . . ?
C24B C25B C26B 117.6(5) . . ?
C24B C25B C30B 121.1(5) . . ?
C26B C25B C30B 121.3(5) . . ?
C25A C26A H26A 106.6 . . ?
C25A C26A H26B 106.6 . . ?
C25A C26A C27A 122.8(5) . . ?
H26A C26A H26B 106.6 . . ?
C27A C26A H26A 106.6 . . ?
C27A C26A H26B 106.6 . . ?
C25B C26B H26C 119.1 . . ?
C27B C26B C25B 121.9(6) . . ?
C27B C26B H26C 119.1 . . ?
C22A C27A C26A 117.8(5) . . ?
C22A C27A C28A 120.6(5) . . ?
C26A C27A C28A 121.5(5) . . ?
C22B C27B C26B 118.0(5) . . ?
C22B C27B C28B 122.6(5) . . ?
C26B C27B C28B 119.4(5) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C23A C29A H29A 109.5 . . ?
C23A C29A H29B 109.5 . . ?
C23A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C23B C29B H29D 109.5 . . ?
C23B C29B H29E 109.5 . . ?
C23B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31A C30A C25A 108.9(5) . . ?
C31A C30A C32A 109.9(5) . . ?
C31A C30A C33A 108.8(5) . . ?
C32A C30A C25A 110.2(5) . . ?
C32A C30A C33A 107.5(5) . . ?
C33A C30A C25A 111.6(5) . . ?
C25B C30B C34B 106.0(11) . . ?
C31B C30B C25B 107.1(5) . . ?
C31B C30B C35B 106.9(6) . . ?
C32B C30B C25B 112.7(11) . . ?
C32B C30B C34B 105.4(17) . . ?
C33B C30B C25B 110.6(5) . . ?
C33B C30B C31B 109.3(6) . . ?
C33B C30B C35B 109.1(6) . . ?
C35B C30B C25B 113.7(5) . . ?
C36B C30B C25B 111.0(12) . . ?
C36B C30B C32B 111.3(18) . . ?
C36B C30B C34B 110.0(18) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30A C33A H33A 109.5 . . ?
C30A C33A H33B 109.5 . . ?
C30A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30B C33B H33D 109.5 . . ?
C30B C33B H33E 109.5 . . ?
C30B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C30B C34B H34A 109.5 . . ?
C30B C34B H34B 109.5 . . ?
C30B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C30B C35B H35A 109.5 . . ?
C30B C35B H35B 109.5 . . ?
C30B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C30B C36B H36A 109.5 . . ?
C30B C36B H36B 109.5 . . ?
C30B C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C14 O1 C13 105.7(7) . . ?
C4S O1S C1S 105.2(6) . . ?
C2AA O2S C4AA 105.0(5) . . ?
C12S O3S C9S 107.7(5) . . ?
C16S O4S C13S 107.4(6) . . ?
C17S O18S C19S 107.1(7) . . ?
C8S O28S C27S 103.3(13) . . ?
O1S C1S H1SA 110.6 . . ?
O1S C1S H1SB 110.6 . . ?
O1S C1S C2S 105.8(6) . . ?
H1SA C1S H1SB 108.7 . . ?
C2S C1S H1SA 110.6 . . ?
C2S C1S H1SB 110.6 . . ?
O2S C2AA H2AA 110.2 . . ?
O2S C2AA H2AB 110.2 . . ?
O2S C2AA C6S 107.5(6) . . ?
H2AA C2AA H2AB 108.5 . . ?
C6S C2AA H2AA 110.2 . . ?
C6S C2AA H2AB 110.2 . . ?
H2GA C2G H2GB 108.9 . . ?
C14 C2G H2GA 110.9 . . ?
C14 C2G H2GB 110.9 . . ?
C15 C2G H2GA 110.9 . . ?
C15 C2G H2GB 110.9 . . ?
C15 C2G C14 104.3(9) . . ?
C1S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
C1S C2S C3S 104.6(6) . . ?
H2SA C2S H2SB 108.9 . . ?
C3S C2S H2SA 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
H3AA C3AA H3AB 109.3 . . ?
C4AA C3AA H3AA 111.4 . . ?
C4AA C3AA H3AB 111.4 . . ?
C4AA C3AA C6S 101.8(5) . . ?
C6S C3AA H3AA 111.4 . . ?
C6S C3AA H3AB 111.4 . . ?
C2S C3S H3SA 111.0 . . ?
C2S C3S H3SB 111.0 . . ?
H3SA C3S H3SB 109.0 . . ?
C4S C3S C2S 103.8(6) . . ?
C4S C3S H3SA 111.0 . . ?
C4S C3S H3SB 111.0 . . ?
O2S C4AA C3AA 105.2(5) . . ?
O2S C4AA H4AA 110.7 . . ?
O2S C4AA H4AB 110.7 . . ?
C3AA C4AA H4AA 110.7 . . ?
C3AA C4AA H4AB 110.7 . . ?
H4AA C4AA H4AB 108.8 . . ?
O1S C4S C3S 103.3(6) . . ?
O1S C4S H4SA 111.1 . . ?
O1S C4S H4SB 111.1 . . ?
C3S C4S H4SA 111.1 . . ?
C3S C4S H4SB 111.1 . . ?
H4SA C4S H4SB 109.1 . . ?
H5SA C5S H5SB 109.2 . . ?
C17S C5S H5SA 111.3 . . ?
C17S C5S H5SB 111.3 . . ?
C20S C5S H5SA 111.3 . . ?
C20S C5S H5SB 111.3 . . ?
C20S C5S C17S 102.3(7) . . ?
C2AA C6S C3AA 105.8(6) . . ?
C2AA C6S H6SA 110.6 . . ?
C2AA C6S H6SB 110.6 . . ?
C3AA C6S H6SA 110.6 . . ?
C3AA C6S H6SB 110.6 . . ?
H6SA C6S H6SB 108.7 . . ?
O28S C8S H8SA 110.2 . . ?
O28S C8S H8SB 110.2 . . ?
H8SA C8S H8SB 108.5 . . ?
C25S C8S O28S 107.5(13) . . ?
C25S C8S H8SA 110.2 . . ?
C25S C8S H8SB 110.2 . . ?
O3S C9S H9SA 110.5 . . ?
O3S C9S H9SB 110.5 . . ?
O3S C9S C10S 106.2(6) . . ?
H9SA C9S H9SB 108.7 . . ?
C10S C9S H9SA 110.5 . . ?
C10S C9S H9SB 110.5 . . ?
C9S C10S H10A 110.6 . . ?
C9S C10S H10B 110.6 . . ?
H10A C10S H10B 108.7 . . ?
C11S C10S C9S 105.9(7) . . ?
C11S C10S H10A 110.6 . . ?
C11S C10S H10B 110.6 . . ?
C10S C11S H11A 111.0 . . ?
C10S C11S H11B 111.0 . . ?
C10S C11S C12S 103.9(7) . . ?
H11A C11S H11B 109.0 . . ?
C12S C11S H11A 111.0 . . ?
C12S C11S H11B 111.0 . . ?
O3S C12S C11S 104.6(6) . . ?
O3S C12S H12C 110.8 . . ?
O3S C12S H12D 110.8 . . ?
C11S C12S H12C 110.8 . . ?
C11S C12S H12D 110.8 . . ?
H12C C12S H12D 108.9 . . ?
O1 C13 H13A 111.0 . . ?
O1 C13 H13B 111.0 . . ?
O1 C13 C15 103.8(7) . . ?
H13A C13 H13B 109.0 . . ?
C15 C13 H13A 111.0 . . ?
C15 C13 H13B 111.0 . . ?
O4S C13S H13C 110.8 . . ?
O4S C13S H13D 110.8 . . ?
O4S C13S C14S 104.9(6) . . ?
H13C C13S H13D 108.8 . . ?
C14S C13S H13C 110.8 . . ?
C14S C13S H13D 110.8 . . ?
O1 C14 C2G 111.8(8) . . ?
O1 C14 H14C 109.3 . . ?
O1 C14 H14D 109.3 . . ?
C2G C14 H14C 109.3 . . ?
C2G C14 H14D 109.3 . . ?
H14C C14 H14D 107.9 . . ?
C13S C14S H14E 111.2 . . ?
C13S C14S H14F 111.2 . . ?
C13S C14S C15S 102.7(8) . . ?
H14E C14S H14F 109.1 . . ?
C15S C14S H14E 111.2 . . ?
C15S C14S H14F 111.2 . . ?
C2G C15 C13 106.2(8) . . ?
C2G C15 H15A 110.5 . . ?
C2G C15 H15B 110.5 . . ?
C13 C15 H15A 110.5 . . ?
C13 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C14S C15S H15C 111.2 . . ?
C14S C15S H15D 111.2 . . ?
H15C C15S H15D 109.1 . . ?
C16S C15S C14S 103.1(7) . . ?
C16S C15S H15C 111.2 . . ?
C16S C15S H15D 111.2 . . ?
O4S C16S C15S 108.2(7) . . ?
O4S C16S H16G 110.1 . . ?
O4S C16S H16H 110.1 . . ?
C15S C16S H16G 110.1 . . ?
C15S C16S H16H 110.1 . . ?
H16G C16S H16H 108.4 . . ?
O18S C17S C5S 108.0(8) . . ?
O18S C17S H17G 110.1 . . ?
O18S C17S H17H 110.1 . . ?
C5S C17S H17G 110.1 . . ?
C5S C17S H17H 110.1 . . ?
H17G C17S H17H 108.4 . . ?
O18S C19S H19G 110.3 . . ?
O18S C19S H19H 110.3 . . ?
O18S C19S C20S 107.3(8) . . ?
H19G C19S H19H 108.5 . . ?
C20S C19S H19G 110.3 . . ?
C20S C19S H19H 110.3 . . ?
C5S C20S C19S 100.3(9) . . ?
C5S C20S H20G 111.7 . . ?
C5S C20S H20H 111.7 . . ?
C19S C20S H20G 111.7 . . ?
C19S C20S H20H 111.7 . . ?
H20G C20S H20H 109.5 . . ?
C8S C25S H25A 110.6 . . ?
C8S C25S H25B 110.6 . . ?
C8S C25S C26S 105.9(11) . . ?
H25A C25S H25B 108.7 . . ?
C26S C25S H25A 110.6 . . ?
C26S C25S H25B 110.6 . . ?
C25S C26S H26D 110.9 . . ?
C25S C26S H26E 110.9 . . ?
H26D C26S H26E 108.9 . . ?
C27S C26S C25S 104.5(14) . . ?
C27S C26S H26D 110.9 . . ?
C27S C26S H26E 110.9 . . ?
O28S C27S H27A 109.8 . . ?
O28S C27S H27B 109.8 . . ?
C26S C27S O28S 109.5(15) . . ?
C26S C27S H27A 109.8 . . ?
C26S C27S H27B 109.8 . . ?
H27A C27S H27B 108.2 . . ?

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
Ni1 N1B C3B C2B -17.5(6) . . . . ?
Ni1 N1B C3B C4B 158.0(4) . . . . ?
Ni1 N1B C7B C6B -155.0(4) . . . . ?
Ni1 N1B C7B C8B 22.3(6) . . . . ?
Ni1 N2B C2B C1B 178.9(4) . . . . ?
Ni1 N2B C2B C3B -1.2(6) . . . . ?
Ni1 N2B C22B C23B 100.7(5) . . . . ?
Ni1 N2B C22B C27B -75.0(6) . . . . ?
Ni1 N3B C8B C7B -3.4(6) . . . . ?
Ni1 N3B C8B C9B 179.6(4) . . . . ?
Ni1 N3B C10B C11B -105.2(5) . . . . ?
Ni1 N3B C10B C15B 71.1(6) . . . . ?
Ni2 N1A C3A C2A 7.0(6) . . . . ?
Ni2 N1A C3A C4A -175.9(4) . . . . ?
Ni2 N1A C7A C6A 175.3(4) . . . . ?
Ni2 N1A C7A C8A -3.9(6) . . . . ?
Ni2 N2A C8A C7A 0.9(5) . . . . ?
Ni2 N2A C8A C9A 179.7(4) . . . . ?
Ni2 N2A C10A C11A -79.4(6) . . . . ?
Ni2 N2A C10A C15A 99.7(5) . . . . ?
Ni2 N3A C2A C1A 175.3(5) . . . . ?
Ni2 N3A C2A C3A -4.4(6) . . . . ?
Ni2 N3A C22A C23A -97.4(5) . . . . ?
Ni2 N3A C22A C27A 84.9(5) . . . . ?
N1A C3A C4A C5A 0.1(7) . . . . ?
N1A C7A C8A N2A 1.7(7) . . . . ?
N1A C7A C8A C9A -177.3(5) . . . . ?
N1B C3B C4B C5B -3.9(8) . . . . ?
N1B C7B C8B N3B -11.4(7) . . . . ?
N1B C7B C8B C9B 165.9(5) . . . . ?
N2A C10A C11A C12A 178.7(5) . . . . ?
N2A C10A C11A C17A -5.7(8) . . . . ?
N2A C10A C15A C14A -179.4(5) . . . . ?
N2A C10A C15A C16A 1.6(8) . . . . ?
N2B C2B C3B N1B 11.6(7) . . . . ?
N2B C2B C3B C4B -163.7(5) . . . . ?
N2B C22B C23B C24B -174.5(5) . . . . ?
N2B C22B C23B C29B 5.3(8) . . . . ?
N2B C22B C27B C26B 174.2(5) . . . . ?
N2B C22B C27B C28B -6.9(8) . . . . ?
N3A C2A C3A N1A -1.2(7) . . . . ?
N3A C2A C3A C4A -178.1(5) . . . . ?
N3A C22A C23A C24A -179.9(5) . . . . ?
N3A C22A C23A C29A -1.8(8) . . . . ?
N3A C22A C27A C26A 179.6(5) . . . . ?
N3A C22A C27A C28A 1.8(8) . . . . ?
N3B C10B C11B C12B 177.6(5) . . . . ?
N3B C10B C11B C17B 0.5(8) . . . . ?
N3B C10B C15B C14B -179.6(4) . . . . ?
N3B C10B C15B C16B -0.4(7) . . . . ?
C1 C2 C3 C4 -4.0(10) . . . . ?
C1 C5B C6B C7B 169.5(5) . . . . ?
C1A C2A C3A N1A 179.0(5) . . . . ?
C1A C2A C3A C4A 2.1(8) . . . . ?
C1B C2B C3B N1B -168.5(5) . . . . ?
C1B C2B C3B C4B 16.2(8) . . . . ?
C2 C1 C5B C4B 22.2(7) . . . . ?
C2 C1 C5B C6B -151.4(5) . . . . ?
C2 C1 C12 C5 4.7(8) . . . . ?
C2 C1 C12 C11 -177.4(8) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C2A N3A C22A C23A 80.1(6) . . . . ?
C2A N3A C22A C27A -97.6(6) . . . . ?
C2A C3A C4A C5A 176.8(5) . . . . ?
C2B N2B C22B C23B -77.5(7) . . . . ?
C2B N2B C22B C27B 106.8(6) . . . . ?
C2B C3B C4B C5B 171.1(5) . . . . ?
C3 C4 C5 C6 -179.8(7) . . . . ?
C3 C4 C5 C11 34(3) . . . . ?
C3 C4 C5 C12 4.3(8) . . . . ?
C3A N1A C7A C6A -0.7(7) . . . . ?
C3A N1A C7A C8A -179.9(4) . . . . ?
C3A C4A C5A C6A 0.3(7) . . . . ?
C3A C4A C5A C10 -174.3(5) . . . . ?
C3B N1B C7B C6B 5.6(8) . . . . ?
C3B N1B C7B C8B -177.1(4) . . . . ?
C3B C4B C5B C1 -166.9(5) . . . . ?
C3B C4B C5B C6B 7.1(7) . . . . ?
C4 C5 C6 C7 5.8(16) . . . . ?
C4 C5 C6 C11 -172.0(9) . . . . ?
C4 C5 C12 C1 -7.7(9) . . . . ?
C4 C5 C12 C11 173.4(6) . . . . ?
C4A C5A C6A C7A -0.8(7) . . . . ?
C4A C5A C10 C9 31.5(8) . . . . ?
C4A C5A C10 C11 -156.2(5) . . . . ?
C4B C5B C6B C7B -4.2(7) . . . . ?
C5 C6 C7 C8 -177.2(8) . . . . ?
C5 C6 C11 C10 172.2(5) . . . . ?
C5 C6 C11 C12 -4.3(4) . . . . ?
C5 C11 C12 C1 -178.2(11) . . . . ?
C5A C6A C7A N1A 1.0(7) . . . . ?
C5A C6A C7A C8A -179.8(5) . . . . ?
C5A C10 C11 C5 -140.2(17) . . . . ?
C5A C10 C11 C6 -165.1(5) . . . . ?
C5A C10 C11 C12 8.2(12) . . . . ?
C5B C1 C2 C3 176.5(5) . . . . ?
C5B C1 C12 C5 -170.4(5) . . . . ?
C5B C1 C12 C11 7.5(13) . . . . ?
C5B C6B C7B N1B -2.1(8) . . . . ?
C5B C6B C7B C8B -178.9(5) . . . . ?
C6 C5 C12 C1 174.6(5) . . . . ?
C6 C5 C12 C11 -4.3(4) . . . . ?
C6 C7 C8 C9 4.3(9) . . . . ?
C6 C11 C12 C1 -173.7(9) . . . . ?
C6 C11 C12 C5 4.5(4) . . . . ?
C6A C5A C10 C9 -143.1(5) . . . . ?
C6A C5A C10 C11 29.2(7) . . . . ?
C6A C7A C8A N2A -177.5(5) . . . . ?
C6A C7A C8A C9A 3.5(7) . . . . ?
C6B C7B C8B N3B 165.7(5) . . . . ?
C6B C7B C8B C9B -17.0(8) . . . . ?
C7 C6 C11 C5 -178.6(7) . . . . ?
C7 C6 C11 C10 -6.4(9) . . . . ?
C7 C6 C11 C12 177.1(5) . . . . ?
C7 C8 C9 C10 -2.8(9) . . . . ?
C7A N1A C3A C2A -176.9(4) . . . . ?
C7A N1A C3A C4A 0.1(7) . . . . ?
C7B N1B C3B C2B -178.0(5) . . . . ?
C7B N1B C3B C4B -2.6(8) . . . . ?
C8 C9 C10 C5A 169.8(5) . . . . ?
C8 C9 C10 C11 -3.2(8) . . . . ?
C8A N2A C10A C11A 108.6(6) . . . . ?
C8A N2A C10A C15A -72.2(7) . . . . ?
C8B N3B C10B C11B 69.5(7) . . . . ?
C8B N3B C10B C15B -114.1(6) . . . . ?
C9 C10 C11 C5 32(2) . . . . ?
C9 C10 C11 C6 7.5(7) . . . . ?
C9 C10 C11 C12 -179.1(7) . . . . ?
C10 C5A C6A C7A 174.1(5) . . . . ?
C10 C11 C12 C1 12.0(16) . . . . ?
C10 C11 C12 C5 -169.8(9) . . . . ?
C10A N2A C8A C7A 174.2(4) . . . . ?
C10A N2A C8A C9A -7.0(8) . . . . ?
C10A C11A C12A C13A 0.5(8) . . . . ?
C10B N3B C8B C7B -178.6(4) . . . . ?
C10B N3B C8B C9B 4.4(8) . . . . ?
C10B C11B C12B C13B 1.9(8) . . . . ?
C11 C5 C6 C7 177.8(11) . . . . ?
C11 C5 C12 C1 179.0(7) . . . . ?
C11 C6 C7 C8 0.2(8) . . . . ?
C11A C10A C15A C14A -0.2(8) . . . . ?
C11A C10A C15A C16A -179.2(5) . . . . ?
C11A C12A C13A C14A 0.3(8) . . . . ?
C11A C12A C13A C18A -179.2(5) . . . . ?
C11B C10B C15B C14B -3.3(7) . . . . ?
C11B C10B C15B C16B 175.9(5) . . . . ?
C11B C12B C13B C14B -2.9(8) . . . . ?
C11B C12B C13B C18B -179.3(5) . . . . ?
C12 C1 C2 C3 0.8(8) . . . . ?
C12 C1 C5B C4B -162.8(5) . . . . ?
C12 C1 C5B C6B 23.6(8) . . . . ?
C12 C5 C6 C7 -177.6(9) . . . . ?
C12 C5 C6 C11 4.6(4) . . . . ?
C12A C13A C14A C15A -1.1(8) . . . . ?
C12A C13A C18A C19A -63.2(7) . . . . ?
C12A C13A C18A C20A 57.0(7) . . . . ?
C12A C13A C18A C21A 177.5(5) . . . . ?
C12B C13B C14B C15B 0.8(8) . . . . ?
C12B C13B C18B C19B 62.7(6) . . . . ?
C12B C13B C18B C20B -176.9(5) . . . . ?
C12B C13B C18B C21B -56.4(7) . . . . ?
C13A C14A C15A C10A 1.0(8) . . . . ?
C13A C14A C15A C16A -179.9(5) . . . . ?
C13B C14B C15B C10B 2.3(8) . . . . ?
C13B C14B C15B C16B -176.9(5) . . . . ?
C14A C13A C18A C19A 117.3(6) . . . . ?
C14A C13A C18A C20A -122.4(6) . . . . ?
C14A C13A C18A C21A -1.9(8) . . . . ?
C14B C13B C18B C19B -113.4(6) . . . . ?
C14B C13B C18B C20B 7.0(8) . . . . ?
C14B C13B C18B C21B 127.4(6) . . . . ?
C15A C10A C11A C12A -0.5(8) . . . . ?
C15A C10A C11A C17A 175.1(5) . . . . ?
C15B C10B C11B C12B 1.3(8) . . . . ?
C15B C10B C11B C17B -175.7(5) . . . . ?
C17A C11A C12A C13A -175.1(5) . . . . ?
C17B C11B C12B C13B 179.0(5) . . . . ?
C18A C13A C14A C15A 178.4(5) . . . . ?
C18B C13B C14B C15B 177.0(5) . . . . ?
C22A N3A C2A C1A -2.5(8) . . . . ?
C22A N3A C2A C3A 177.7(4) . . . . ?
C22A C23A C24A C25A 1.5(8) . . . . ?
C22B N2B C2B C1B -2.6(8) . . . . ?
C22B N2B C2B C3B 177.3(5) . . . . ?
C22B C23B C24B C25B 0.5(8) . . . . ?
C23A C22A C27A C26A 2.0(8) . . . . ?
C23A C22A C27A C28A -175.8(5) . . . . ?
C23A C24A C25A C26A -0.4(8) . . . . ?
C23A C24A C25A C30A 176.4(5) . . . . ?
C23B C22B C27B C26B -1.3(9) . . . . ?
C23B C22B C27B C28B 177.6(5) . . . . ?
C23B C24B C25B C26B -1.6(8) . . . . ?
C23B C24B C25B C30B 179.4(5) . . . . ?
C24A C25A C26A C27A 0.0(8) . . . . ?
C24A C25A C30A C31A -63.3(7) . . . . ?
C24A C25A C30A C32A 57.2(7) . . . . ?
C24A C25A C30A C33A 176.6(5) . . . . ?
C24B C25B C26B C27B 1.4(9) . . . . ?
C24B C25B C30B C31B -62.6(8) . . . . ?
C24B C25B C30B C32B -1.8(15) . . . . ?
C24B C25B C30B C33B 56.4(8) . . . . ?
C24B C25B C30B C34B 113.1(14) . . . . ?
C24B C25B C30B C35B 179.5(6) . . . . ?
C24B C25B C30B C36B -127.5(16) . . . . ?
C25A C26A C27A C22A -0.8(8) . . . . ?
C25A C26A C27A C28A 176.9(5) . . . . ?
C25B C26B C27B C22B 0.0(9) . . . . ?
C25B C26B C27B C28B -178.9(5) . . . . ?
C26A C25A C30A C31A 113.4(6) . . . . ?
C26A C25A C30A C32A -126.1(6) . . . . ?
C26A C25A C30A C33A -6.7(8) . . . . ?
C26B C25B C30B C31B 118.4(7) . . . . ?
C26B C25B C30B C32B 179.3(14) . . . . ?
C26B C25B C30B C33B -122.5(7) . . . . ?
C26B C25B C30B C34B -65.9(14) . . . . ?
C26B C25B C30B C35B 0.6(9) . . . . ?
C26B C25B C30B C36B 53.6(17) . . . . ?
C27A C22A C23A C24A -2.3(8) . . . . ?
C27A C22A C23A C29A 175.8(5) . . . . ?
C27B C22B C23B C24B 1.0(8) . . . . ?
C27B C22B C23B C29B -179.2(5) . . . . ?
C29A C23A C24A C25A -176.6(5) . . . . ?
C29B C23B C24B C25B -179.3(5) . . . . ?
C30A C25A C26A C27A -176.7(5) . . . . ?
C30B C25B C26B C27B -179.7(6) . . . . ?
O1 C13 C15 C2G -24.4(14) . . . . ?
O1S C1S C2S C3S -20.0(8) . . . . ?
O2S C2AA C6S C3AA -11.9(8) . . . . ?
O3S C9S C10S C11S 6.6(13) . . . . ?
O4S C13S C14S C15S -35.7(10) . . . . ?
O18S C19S C20S C5S -35.2(9) . . . . ?
O28S C8S C25S C26S -32(3) . . . . ?
C1S O1S C4S C3S -41.7(8) . . . . ?
C1S C2S C3S C4S -4.9(8) . . . . ?
C2AA O2S C4AA C3AA -39.9(7) . . . . ?
C2S C3S C4S O1S 27.9(8) . . . . ?
C4AA O2S C2AA C6S 32.1(7) . . . . ?
C4AA C3AA C6S C2AA -11.7(7) . . . . ?
C4S O1S C1S C2S 39.2(8) . . . . ?
C6S C3AA C4AA O2S 31.0(7) . . . . ?
C8S O28S C27S C26S -10(2) . . . . ?
C8S C25S C26S C27S 24(2) . . . . ?
C9S O3S C12S C11S 35.3(8) . . . . ?
C9S C10S C11S C12S 13.9(13) . . . . ?
C10S C11S C12S O3S -29.8(10) . . . . ?
C12S O3S C9S C10S -26.4(10) . . . . ?
C13 O1 C14 C2G -24.2(17) . . . . ?
C13S O4S C16S C15S -0.1(9) . . . . ?
C13S C14S C15S C16S 34.9(10) . . . . ?
C14 O1 C13 C15 28.6(12) . . . . ?
C14 C2G C15 C13 10.1(17) . . . . ?
C14S C15S C16S O4S -22.0(10) . . . . ?
C15 C2G C14 O1 8(2) . . . . ?
C16S O4S C13S C14S 22.5(10) . . . . ?
C17S O18S C19S C20S 18.5(10) . . . . ?
C17S C5S C20S C19S 37.0(9) . . . . ?
C19S O18S C17S C5S 6.2(10) . . . . ?
C20S C5S C17S O18S -28.2(10) . . . . ?
C25S C26S C27S O28S -8.2(19) . . . . ?
C27S O28S C8S C25S 26(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound11-zncl2
_database_code_depnum_ccdc_archive 'CCDC 1846110'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;


_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H68 Cl4 N6 O Zn2, 6(C2 H3 N)'
_chemical_formula_sum            'C78 H86 Cl4 N12 O Zn2'
_chemical_formula_weight         1480.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   16.956(6)
_cell_length_b                   19.724(5)
_cell_length_c                   23.052(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7710(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53294
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_min         1.201
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                6210
_reflns_number_total             9399
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 2172 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9399
_refine_ls_number_restraints     418
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+113.1926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2428
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.90(4)
 0.10(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N1S_2, C1S_2, C2S_2}
{N1S_3, C1S_3, C2S_3}
{N1S_4, C1S_4, C2S_4}
as
{N1S_1, C1S_1, C2S_1} sigma for 1-2: 0.005 1-3: 0.005
6. Others
 Fixed Sof: N1S(0.5) C1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) N1S(0.5)
 C1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C12A(H12A), C23A(H23A), C21A(H21A), C4A(H4A), C6A(H6A), C6(H6),
 C5(H5), C4(H4), C2(H2)
7.b Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C17A(H17A,H17B,H17C), C16A(H16A,H16B,H16C), C25A(H25A,
 H25B,H25C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C1A(H1AA,H1AB,H1AC),
 C9A(H9AA,H9AB,H9AC), C2S(H2SA,H2SB,H2SC), C2S(H2SA,H2SB,H2SC), C2S(H2SA,H2SB,
 H2SC), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.47178(6) 0.27434(8) 0.14757(13) 0.0374(4) Uani 1 1 d . U . . .
Cl1A Cl 0.52969(18) 0.3470(2) 0.0861(2) 0.0556(11) Uani 1 1 d . U . . .
Cl2A Cl 0.52674(14) 0.17224(18) 0.15416(17) 0.0389(7) Uani 1 1 d . U . . .
O1 O 0.0000 0.5000 0.2295(5) 0.039(3) Uani 1 2 d S TU P . .
N3A N 0.5251(5) 0.3204(7) 0.2338(5) 0.042(3) Uani 1 1 d . U . . .
N1A N 0.3802(5) 0.3188(7) 0.1937(5) 0.041(3) Uani 1 1 d . U . . .
N2A N 0.3600(5) 0.2458(6) 0.0998(4) 0.030(2) Uani 1 1 d . U . . .
C10A C 0.6062(6) 0.3136(8) 0.2550(4) 0.036(2) Uani 1 1 d . U . . .
C15A C 0.6261(5) 0.2578(8) 0.2890(4) 0.034(2) Uani 1 1 d . U . . .
C14A C 0.7046(6) 0.2536(8) 0.3070(5) 0.040(3) Uani 1 1 d . U . . .
H14A H 0.7203 0.2162 0.3303 0.048 Uiso 1 1 calc R . . . .
C13A C 0.7603(6) 0.3018(8) 0.2923(5) 0.041(3) Uani 1 1 d . U . . .
C12A C 0.7367(6) 0.3557(8) 0.2594(5) 0.042(3) Uani 1 1 d . U . . .
H12A H 0.7750 0.3886 0.2489 0.051 Uiso 1 1 calc R . . . .
C11A C 0.6588(6) 0.3649(8) 0.2404(5) 0.040(3) Uani 1 1 d . U . . .
C18A C 0.5659(7) 0.2059(8) 0.3075(5) 0.041(3) Uani 1 1 d . U . . .
H18A H 0.5389 0.1880 0.2732 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.5273 0.2273 0.3333 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.5923 0.1689 0.3280 0.061 Uiso 1 1 calc GR . . . .
C17A C 0.8453(7) 0.2944(10) 0.3122(7) 0.057(4) Uani 1 1 d . U . . .
H17A H 0.8492 0.2571 0.3401 0.085 Uiso 1 1 calc GR . . . .
H17B H 0.8626 0.3366 0.3306 0.085 Uiso 1 1 calc GR . . . .
H17C H 0.8790 0.2848 0.2786 0.085 Uiso 1 1 calc GR . . . .
C16A C 0.6358(8) 0.4258(9) 0.2081(7) 0.055(4) Uani 1 1 d . U . . .
H16A H 0.6831 0.4514 0.1973 0.083 Uiso 1 1 calc GR . . . .
H16B H 0.6017 0.4542 0.2324 0.083 Uiso 1 1 calc GR . . . .
H16C H 0.6072 0.4125 0.1729 0.083 Uiso 1 1 calc GR . . . .
C19A C 0.3559(5) 0.1986(8) 0.0517(5) 0.035(2) Uani 1 1 d . U . . .
C24A C 0.3616(6) 0.2224(9) -0.0044(5) 0.041(3) Uani 1 1 d . U . . .
C23A C 0.3563(6) 0.1765(8) -0.0496(5) 0.042(3) Uani 1 1 d . U . . .
H23A H 0.3611 0.1927 -0.0883 0.051 Uiso 1 1 calc R . . . .
C22A C 0.3445(6) 0.1082(9) -0.0407(5) 0.043(3) Uani 1 1 d . U . . .
C21A C 0.3370(6) 0.0857(8) 0.0163(5) 0.040(3) Uani 1 1 d . U . . .
H21A H 0.3284 0.0388 0.0233 0.047 Uiso 1 1 calc R . . . .
C20A C 0.3420(6) 0.1308(8) 0.0642(5) 0.040(3) Uani 1 1 d . U . . .
C25A C 0.3705(8) 0.2975(9) -0.0185(5) 0.050(3) Uani 1 1 d . U . . .
H25A H 0.3895 0.3027 -0.0584 0.075 Uiso 1 1 calc GR . . . .
H25B H 0.4085 0.3181 0.0083 0.075 Uiso 1 1 calc GR . . . .
H25C H 0.3193 0.3201 -0.0145 0.075 Uiso 1 1 calc GR . . . .
C26A C 0.3398(9) 0.0586(10) -0.0889(6) 0.058(4) Uani 1 1 d . U . . .
H26A H 0.3144 0.0798 -0.1225 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.3087 0.0193 -0.0765 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.3930 0.0438 -0.0995 0.086 Uiso 1 1 calc GR . . . .
C27A C 0.3307(8) 0.1067(8) 0.1244(5) 0.044(3) Uani 1 1 d . U . . .
H27A H 0.2798 0.1229 0.1391 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.3732 0.1242 0.1490 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.3314 0.0570 0.1251 0.066 Uiso 1 1 calc GR . . . .
C2A C 0.4770(6) 0.3562(8) 0.2636(5) 0.041(3) Uani 1 1 d . U . . .
C1A C 0.4930(7) 0.3905(10) 0.3179(7) 0.061(5) Uani 1 1 d . U . . .
H1AA H 0.5485 0.3841 0.3284 0.092 Uiso 1 1 calc GR . . . .
H1AB H 0.4593 0.3716 0.3484 0.092 Uiso 1 1 calc GR . . . .
H1AC H 0.4820 0.4390 0.3136 0.092 Uiso 1 1 calc GR . . . .
C3A C 0.3939(6) 0.3575(7) 0.2392(6) 0.039(3) Uani 1 1 d . U . . .
C4A C 0.3368(6) 0.3971(8) 0.2633(5) 0.040(3) Uani 1 1 d . U . . .
H4A H 0.3499 0.4262 0.2947 0.047 Uiso 1 1 calc R . . . .
C5A C 0.2596(6) 0.3956(8) 0.2426(5) 0.037(3) Uani 1 1 d . U . . .
C6A C 0.2452(6) 0.3527(7) 0.1954(5) 0.036(3) Uani 1 1 d . U . . .
H6A H 0.1934 0.3489 0.1801 0.043 Uiso 1 1 calc R . . . .
C7A C 0.3068(5) 0.3155(7) 0.1708(5) 0.033(3) Uani 1 1 d . U . . .
C8A C 0.2971(5) 0.2699(7) 0.1217(5) 0.033(3) Uani 1 1 d . U . . .
C9A C 0.2146(6) 0.2550(8) 0.1012(5) 0.039(3) Uani 1 1 d . U . . .
H9AA H 0.1909 0.2965 0.0856 0.059 Uiso 1 1 calc GR . . . .
H9AB H 0.1828 0.2387 0.1339 0.059 Uiso 1 1 calc GR . . . .
H9AC H 0.2162 0.2202 0.0709 0.059 Uiso 1 1 calc GR . . . .
C1 C 0.1965(6) 0.4382(8) 0.2675(5) 0.041(3) Uani 1 1 d . U . . .
C6 C 0.2059(8) 0.4670(10) 0.3220(7) 0.060(4) Uani 1 1 d . U . . .
H6 H 0.2523 0.4573 0.3434 0.072 Uiso 1 1 calc R . . . .
C5 C 0.1510(8) 0.5085(10) 0.3455(7) 0.062(5) Uani 1 1 d . U . . .
H5 H 0.1598 0.5280 0.3826 0.074 Uiso 1 1 calc R . . . .
C4 C 0.0810(6) 0.5228(9) 0.3151(6) 0.049(4) Uani 1 1 d . U . . .
H4 H 0.0427 0.5532 0.3303 0.059 Uiso 1 1 calc R . . . .
C3 C 0.0702(6) 0.4919(8) 0.2637(5) 0.038(3) Uani 1 1 d . U . . .
C2 C 0.1263(6) 0.4527(8) 0.2377(4) 0.035(3) Uani 1 1 d . U . . .
H2 H 0.1179 0.4352 0.1998 0.042 Uiso 1 1 calc R . . . .
N1S_1 N 0.2527(8) 0.4308(9) 0.5714(7) 0.077(4) Uani 1 1 d D U . . .
C1S_1 C 0.1930(8) 0.4515(9) 0.5597(6) 0.059(4) Uani 1 1 d D U . . .
C2S_1 C 0.1154(10) 0.4781(12) 0.5435(9) 0.086(6) Uani 1 1 d D U . . .
H2SA_1 H 0.1119 0.4815 0.5011 0.130 Uiso 1 1 calc GR . . . .
H2SB_1 H 0.1082 0.5232 0.5606 0.130 Uiso 1 1 calc GR . . . .
H2SC_1 H 0.0742 0.4476 0.5578 0.130 Uiso 1 1 calc GR . . . .
N1S_2 N 0.3320(10) 0.3579(11) 0.4175(7) 0.092(6) Uani 1 1 d D U . . .
C1S_2 C 0.3747(8) 0.3467(13) 0.4536(6) 0.086(7) Uani 1 1 d D U . . .
C2S_2 C 0.4316(10) 0.339(2) 0.5009(9) 0.20(2) Uani 1 1 d D U . . .
H2SA_2 H 0.4231 0.2953 0.5202 0.303 Uiso 1 1 calc GR . . . .
H2SB_2 H 0.4245 0.3758 0.5290 0.303 Uiso 1 1 calc GR . . . .
H2SC_2 H 0.4853 0.3407 0.4853 0.303 Uiso 1 1 calc GR . . . .
N1S_3 N 0.4766(15) 0.0876(16) 0.4331(10) 0.073(8) Uani 0.5 1 d D U . . .
C1S_3 C 0.4292(13) 0.1251(15) 0.4452(10) 0.054(7) Uani 0.5 1 d D U . . .
C2S_3 C 0.370(2) 0.172(2) 0.4672(12) 0.108(18) Uani 0.5 1 d D U . . .
H2SA_3 H 0.3644 0.2106 0.4404 0.162 Uiso 0.5 1 calc GR . . . .
H2SB_3 H 0.3856 0.1890 0.5054 0.162 Uiso 0.5 1 calc GR . . . .
H2SC_3 H 0.3188 0.1489 0.4704 0.162 Uiso 0.5 1 calc GR . . . .
N1S_4 N 0.490(2) 0.469(2) 0.4699(9) 0.104(19) Uani 0.5 1 d D U . A -1
C1S_4 C 0.4861(17) 0.481(2) 0.5176(9) 0.061(12) Uani 0.5 1 d D U . A -1
C2S_4 C 0.483(3) 0.487(4) 0.5810(9) 0.096(19) Uani 0.5 1 d D U . A -1
H2SA_4 H 0.5006 0.5319 0.5928 0.144 Uiso 0.5 1 calc GR . . A -1
H2SB_4 H 0.5183 0.4525 0.5983 0.144 Uiso 0.5 1 calc GR . . A -1
H2SC_4 H 0.4292 0.4789 0.5944 0.144 Uiso 0.5 1 calc GR . . A -1


_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
Zn1A Cl1A 2.241(4) . ?
Zn1A Cl2A 2.224(4) . ?
Zn1A N3A 2.365(10) . ?
Zn1A N1A 2.076(10) . ?
Zn1A N2A 2.263(8) . ?
O1 C3 1.436(12) . ?
O1 C3 1.436(12) 2_565 ?
N3A C10A 1.467(12) . ?
N3A C2A 1.278(16) . ?
N1A C3A 1.319(16) . ?
N1A C7A 1.354(12) . ?
N2A C19A 1.450(16) . ?
N2A C8A 1.273(13) . ?
C10A C15A 1.391(19) . ?
C10A C11A 1.392(18) . ?
C15A C14A 1.398(13) . ?
C15A C18A 1.507(18) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.382(19) . ?
C13A C12A 1.37(2) . ?
C13A C17A 1.519(15) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.403(14) . ?
C11A C16A 1.47(2) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C19A C24A 1.379(15) . ?
C19A C20A 1.39(2) . ?
C24A C23A 1.383(19) . ?
C24A C25A 1.52(2) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.38(2) . ?
C22A C21A 1.393(15) . ?
C22A C26A 1.483(19) . ?
C21A H21A 0.9500 . ?
C21A C20A 1.422(18) . ?
C20A C27A 1.480(15) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C2A C1A 1.447(18) . ?
C2A C3A 1.518(13) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C3A C4A 1.361(17) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.394(13) . ?
C5A C6A 1.401(16) . ?
C5A C1 1.476(16) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.397(15) . ?
C7A C8A 1.454(16) . ?
C8A C9A 1.506(13) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C1 C6 1.387(18) . ?
C1 C2 1.404(14) . ?
C6 H6 0.9500 . ?
C6 C5 1.35(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.408(16) . ?
C4 H4 0.9500 . ?
C4 C3 1.346(17) . ?
C3 C2 1.364(16) . ?
C2 H2 0.9500 . ?
N1S_1 C1S_1 1.125(14) . ?
C1S_1 C2S_1 1.464(16) . ?
C2S_1 H2SA_1 0.9800 . ?
C2S_1 H2SB_1 0.9800 . ?
C2S_1 H2SC_1 0.9800 . ?
N1S_2 C1S_2 1.125(14) . ?
C1S_2 C2S_2 1.465(16) . ?
C2S_2 H2SA_2 0.9800 . ?
C2S_2 H2SB_2 0.9800 . ?
C2S_2 H2SC_2 0.9800 . ?
N1S_3 C1S_3 1.126(14) . ?
C1S_3 C2S_3 1.465(16) . ?
C2S_3 H2SA_3 0.9800 . ?
C2S_3 H2SB_3 0.9800 . ?
C2S_3 H2SC_3 0.9800 . ?
N1S_4 C1S_4 1.128(14) . ?
C1S_4 C2S_4 1.466(16) . ?
C2S_4 H2SA_4 0.9800 . ?
C2S_4 H2SB_4 0.9800 . ?
C2S_4 H2SC_4 0.9800 . ?

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
Cl1A Zn1A N3A 96.8(3) . . ?
Cl1A Zn1A N2A 102.6(2) . . ?
Cl2A Zn1A Cl1A 115.99(14) . . ?
Cl2A Zn1A N3A 97.5(3) . . ?
Cl2A Zn1A N2A 99.2(3) . . ?
N1A Zn1A Cl1A 112.4(4) . . ?
N1A Zn1A Cl2A 131.4(4) . . ?
N1A Zn1A N3A 72.1(3) . . ?
N1A Zn1A N2A 74.2(4) . . ?
N2A Zn1A N3A 145.5(3) . . ?
C3 O1 C3 113.5(12) . 2_565 ?
C10A N3A Zn1A 127.1(8) . . ?
C2A N3A Zn1A 114.9(7) . . ?
C2A N3A C10A 118.0(10) . . ?
C3A N1A Zn1A 121.4(7) . . ?
C3A N1A C7A 120.0(10) . . ?
C7A N1A Zn1A 117.9(8) . . ?
C19A N2A Zn1A 124.9(6) . . ?
C8A N2A Zn1A 114.6(8) . . ?
C8A N2A C19A 120.2(9) . . ?
C15A C10A N3A 119.2(11) . . ?
C15A C10A C11A 123.8(10) . . ?
C11A C10A N3A 117.0(12) . . ?
C10A C15A C14A 116.4(12) . . ?
C10A C15A C18A 122.1(9) . . ?
C14A C15A C18A 121.4(12) . . ?
C15A C14A H14A 118.8 . . ?
C13A C14A C15A 122.5(13) . . ?
C13A C14A H14A 118.8 . . ?
C14A C13A C17A 120.6(14) . . ?
C12A C13A C14A 118.1(10) . . ?
C12A C13A C17A 121.3(13) . . ?
C13A C12A H12A 118.3 . . ?
C13A C12A C11A 123.4(13) . . ?
C11A C12A H12A 118.3 . . ?
C10A C11A C12A 115.6(13) . . ?
C10A C11A C16A 123.3(10) . . ?
C12A C11A C16A 121.1(13) . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C24A C19A N2A 119.7(13) . . ?
C24A C19A C20A 122.4(12) . . ?
C20A C19A N2A 117.9(10) . . ?
C19A C24A C23A 118.6(14) . . ?
C19A C24A C25A 122.5(13) . . ?
C23A C24A C25A 118.9(11) . . ?
C24A C23A H23A 118.7 . . ?
C22A C23A C24A 122.6(11) . . ?
C22A C23A H23A 118.7 . . ?
C23A C22A C21A 117.8(13) . . ?
C23A C22A C26A 122.9(11) . . ?
C21A C22A C26A 119.4(15) . . ?
C22A C21A H21A 119.1 . . ?
C22A C21A C20A 121.9(14) . . ?
C20A C21A H21A 119.1 . . ?
C19A C20A C21A 116.8(11) . . ?
C19A C20A C27A 121.8(12) . . ?
C21A C20A C27A 121.4(14) . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22A C26A H26A 109.5 . . ?
C22A C26A H26B 109.5 . . ?
C22A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C20A C27A H27A 109.5 . . ?
C20A C27A H27B 109.5 . . ?
C20A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N3A C2A C1A 127.1(10) . . ?
N3A C2A C3A 113.7(11) . . ?
C1A C2A C3A 119.1(11) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N1A C3A C2A 116.6(10) . . ?
N1A C3A C4A 122.2(9) . . ?
C4A C3A C2A 121.2(11) . . ?
C3A C4A H4A 119.5 . . ?
C3A C4A C5A 121.1(12) . . ?
C5A C4A H4A 119.5 . . ?
C4A C5A C6A 116.2(11) . . ?
C4A C5A C1 122.5(12) . . ?
C6A C5A C1 121.3(9) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A C5A 120.2(9) . . ?
C7A C6A H6A 119.9 . . ?
N1A C7A C6A 120.2(11) . . ?
N1A C7A C8A 115.9(10) . . ?
C6A C7A C8A 123.8(9) . . ?
N2A C8A C7A 116.4(9) . . ?
N2A C8A C9A 125.6(11) . . ?
C7A C8A C9A 118.0(9) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6 C1 C5A 120.1(10) . . ?
C6 C1 C2 117.2(11) . . ?
C2 C1 C5A 122.7(11) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.1(12) . . ?
C5 C6 H6 118.9 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.1(13) . . ?
C4 C5 H5 119.9 . . ?
C5 C4 H4 121.2 . . ?
C3 C4 C5 117.6(13) . . ?
C3 C4 H4 121.2 . . ?
C4 C3 O1 123.1(11) . . ?
C4 C3 C2 123.3(10) . . ?
C2 C3 O1 113.6(10) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(10) . . ?
C3 C2 H2 120.3 . . ?
N1S_1 C1S_1 C2S_1 179.1(19) . . ?
C1S_1 C2S_1 H2SA_1 109.5 . . ?
C1S_1 C2S_1 H2SB_1 109.5 . . ?
C1S_1 C2S_1 H2SC_1 109.5 . . ?
H2SA_1 C2S_1 H2SB_1 109.5 . . ?
H2SA_1 C2S_1 H2SC_1 109.5 . . ?
H2SB_1 C2S_1 H2SC_1 109.5 . . ?
N1S_2 C1S_2 C2S_2 175(3) . . ?
C1S_2 C2S_2 H2SA_2 109.5 . . ?
C1S_2 C2S_2 H2SB_2 109.5 . . ?
C1S_2 C2S_2 H2SC_2 109.5 . . ?
H2SA_2 C2S_2 H2SB_2 109.5 . . ?
H2SA_2 C2S_2 H2SC_2 109.5 . . ?
H2SB_2 C2S_2 H2SC_2 109.5 . . ?
N1S_3 C1S_3 C2S_3 174(3) . . ?
C1S_3 C2S_3 H2SA_3 109.5 . . ?
C1S_3 C2S_3 H2SB_3 109.5 . . ?
C1S_3 C2S_3 H2SC_3 109.5 . . ?
H2SA_3 C2S_3 H2SB_3 109.5 . . ?
H2SA_3 C2S_3 H2SC_3 109.5 . . ?
H2SB_3 C2S_3 H2SC_3 109.5 . . ?
N1S_4 C1S_4 C2S_4 172(5) . . ?
C1S_4 C2S_4 H2SA_4 109.5 . . ?
C1S_4 C2S_4 H2SB_4 109.5 . . ?
C1S_4 C2S_4 H2SC_4 109.5 . . ?
H2SA_4 C2S_4 H2SB_4 109.5 . . ?
H2SA_4 C2S_4 H2SC_4 109.5 . . ?
H2SB_4 C2S_4 H2SC_4 109.5 . . ?

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
Zn1A N3A C10A C15A -87.3(12) . . . . ?
Zn1A N3A C10A C11A 93.8(14) . . . . ?
Zn1A N3A C2A C1A -180.0(14) . . . . ?
Zn1A N3A C2A C3A 4.0(16) . . . . ?
Zn1A N1A C3A C2A -12.3(17) . . . . ?
Zn1A N1A C3A C4A 167.4(11) . . . . ?
Zn1A N1A C7A C6A -170.7(10) . . . . ?
Zn1A N1A C7A C8A 11.3(15) . . . . ?
Zn1A N2A C19A C24A -92.4(11) . . . . ?
Zn1A N2A C19A C20A 91.0(10) . . . . ?
Zn1A N2A C8A C7A 4.4(14) . . . . ?
Zn1A N2A C8A C9A -175.5(11) . . . . ?
O1 C3 C2 C1 -177.3(12) . . . . ?
N3A C10A C15A C14A 179.0(10) . . . . ?
N3A C10A C15A C18A -3.4(17) . . . . ?
N3A C10A C11A C12A -177.7(10) . . . . ?
N3A C10A C11A C16A 3.3(18) . . . . ?
N3A C2A C3A N1A 4(2) . . . . ?
N3A C2A C3A C4A -175.3(14) . . . . ?
N1A C3A C4A C5A 4(2) . . . . ?
N1A C7A C8A N2A -10.2(17) . . . . ?
N1A C7A C8A C9A 169.7(12) . . . . ?
N2A C19A C24A C23A -179.0(9) . . . . ?
N2A C19A C24A C25A -1.3(15) . . . . ?
N2A C19A C20A C21A 179.1(9) . . . . ?
N2A C19A C20A C27A 0.7(15) . . . . ?
C10A N3A C2A C1A -2(2) . . . . ?
C10A N3A C2A C3A -177.6(12) . . . . ?
C10A C15A C14A C13A 0.0(17) . . . . ?
C15A C10A C11A C12A 3.5(17) . . . . ?
C15A C10A C11A C16A -175.5(12) . . . . ?
C15A C14A C13A C12A 0.8(17) . . . . ?
C15A C14A C13A C17A -179.0(12) . . . . ?
C14A C13A C12A C11A 0.7(18) . . . . ?
C13A C12A C11A C10A -2.7(17) . . . . ?
C13A C12A C11A C16A 176.3(12) . . . . ?
C11A C10A C15A C14A -2.2(17) . . . . ?
C11A C10A C15A C18A 175.4(11) . . . . ?
C18A C15A C14A C13A -177.6(11) . . . . ?
C17A C13A C12A C11A -179.6(12) . . . . ?
C19A N2A C8A C7A 178.4(11) . . . . ?
C19A N2A C8A C9A -1(2) . . . . ?
C19A C24A C23A C22A 1.0(16) . . . . ?
C24A C19A C20A C21A 2.6(16) . . . . ?
C24A C19A C20A C27A -175.8(11) . . . . ?
C24A C23A C22A C21A 0.5(17) . . . . ?
C24A C23A C22A C26A -179.2(11) . . . . ?
C23A C22A C21A C20A -0.5(16) . . . . ?
C22A C21A C20A C19A -1.0(16) . . . . ?
C22A C21A C20A C27A 177.4(11) . . . . ?
C20A C19A C24A C23A -2.6(16) . . . . ?
C20A C19A C24A C25A 175.2(11) . . . . ?
C25A C24A C23A C22A -176.9(11) . . . . ?
C26A C22A C21A C20A 179.3(11) . . . . ?
C2A N3A C10A C15A 94.5(16) . . . . ?
C2A N3A C10A C11A -84.4(15) . . . . ?
C2A C3A C4A C5A -176.7(13) . . . . ?
C1A C2A C3A N1A -171.9(15) . . . . ?
C1A C2A C3A C4A 8(2) . . . . ?
C3A N1A C7A C6A 0(2) . . . . ?
C3A N1A C7A C8A -178.2(12) . . . . ?
C3A C4A C5A C6A -1(2) . . . . ?
C3A C4A C5A C1 -179.6(13) . . . . ?
C4A C5A C6A C7A -1.4(19) . . . . ?
C4A C5A C1 C6 -18(2) . . . . ?
C4A C5A C1 C2 160.7(14) . . . . ?
C5A C6A C7A N1A 2.3(19) . . . . ?
C5A C6A C7A C8A -179.9(12) . . . . ?
C5A C1 C6 C5 177.4(16) . . . . ?
C5A C1 C2 C3 179.4(13) . . . . ?
C6A C5A C1 C6 164.0(14) . . . . ?
C6A C5A C1 C2 -17(2) . . . . ?
C6A C7A C8A N2A 171.8(13) . . . . ?
C6A C7A C8A C9A -8.3(18) . . . . ?
C7A N1A C3A C2A 177.6(12) . . . . ?
C7A N1A C3A C4A -3(2) . . . . ?
C8A N2A C19A C24A 94.2(13) . . . . ?
C8A N2A C19A C20A -82.4(14) . . . . ?
C1 C5A C6A C7A 176.8(12) . . . . ?
C1 C6 C5 C4 1(3) . . . . ?
C6 C1 C2 C3 -2(2) . . . . ?
C6 C5 C4 C3 2(3) . . . . ?
C5 C4 C3 O1 177.4(14) . . . . ?
C5 C4 C3 C2 -6(2) . . . . ?
C4 C3 C2 C1 6(2) . . . . ?
C3 O1 C3 C4 -33.9(11) 2_565 . . . ?
C3 O1 C3 C2 149.2(14) 2_565 . . . ?
C2 C1 C6 C5 -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90(4)
2 0.10(4)
####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1845399'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H64 N6'
_chemical_formula_sum            'C60 H64 N6'
_chemical_formula_weight         869.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6256(16)
_cell_length_b                   21.043(3)
_cell_length_c                   23.059(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.035(2)
_cell_angle_gamma                90
_cell_volume                     5148.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.667
_cell_measurement_theta_min      2.285
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1081 before and 0.0411 after correction. The Ratio of minimum to maximum transmission is 0.8593. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37410
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.769
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-2'
_diffrn_measurement_method       'phi and omege scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5248
_reflns_number_total             5905
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.047
_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)+(0.0434P)²+5.7665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_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
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4A(H4A), C6A(H6A), C12A(H12A), C14A(H14A), C21A(H21A),
 C23A(H23A)
2.b Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C9A(H9AA,H9AB,H9AC), C16A(H16A,H16B,H16C), C17A(H17A,
 H17B,H17C), C18A(H18A,H18B,H18C), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C),
 C27A(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.37107(9) 0.62254(5) 0.64365(4) 0.0161(2) Uani 1 1 d . . . . .
N2A N 0.50648(10) 0.69616(5) 0.52303(4) 0.0191(2) Uani 1 1 d . . . . .
N3A N 0.28462(10) 0.59704(5) 0.78833(4) 0.0189(2) Uani 1 1 d . . . . .
C1 C 0.47057(10) 0.80235(5) 0.72188(5) 0.0138(2) Uani 1 1 d . . . . .
C1A C 0.46004(14) 0.58142(6) 0.53659(6) 0.0259(3) Uani 1 1 d . . . . .
H1AA H 0.476290 0.577268 0.495326 0.039 Uiso 1 1 calc GR . . . .
H1AB H 0.375489 0.565346 0.543332 0.039 Uiso 1 1 calc GR . . . .
H1AC H 0.522725 0.556806 0.559795 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.44400(11) 0.86019(5) 0.69423(5) 0.0160(2) Uani 1 1 d . . . . .
H2 H 0.405909 0.860425 0.656015 0.019 Uiso 1 1 calc R . . . .
C2A C 0.46865(11) 0.65030(5) 0.55400(5) 0.0175(2) Uani 1 1 d . . . . .
C3 C 0.47266(11) 0.91747(5) 0.72197(5) 0.0171(2) Uani 1 1 d . . . . .
H3 H 0.454841 0.956546 0.702604 0.021 Uiso 1 1 calc R . . . .
C3A C 0.43142(10) 0.66718(5) 0.61393(5) 0.0156(2) Uani 1 1 d . . . . .
C4A C 0.46448(11) 0.72671(5) 0.63708(5) 0.0157(2) Uani 1 1 d . . . . .
H4A H 0.508623 0.756543 0.614837 0.019 Uiso 1 1 calc R . . . .
C5A C 0.43188(10) 0.74158(5) 0.69301(5) 0.0145(2) Uani 1 1 d . . . . .
C6A C 0.36517(10) 0.69644(5) 0.72318(5) 0.0150(2) Uani 1 1 d . . . . .
H6A H 0.337048 0.705871 0.760653 0.018 Uiso 1 1 calc R . . . .
C7A C 0.34012(10) 0.63745(5) 0.69796(5) 0.0151(2) Uani 1 1 d . . . . .
C8A C 0.28201(10) 0.58648(5) 0.73358(5) 0.0159(2) Uani 1 1 d . . . . .
C9A C 0.22810(11) 0.52913(6) 0.70238(5) 0.0201(2) Uani 1 1 d . . . . .
H9AA H 0.203403 0.497511 0.730837 0.030 Uiso 1 1 calc GR . . . .
H9AB H 0.291690 0.510797 0.678044 0.030 Uiso 1 1 calc GR . . . .
H9AC H 0.154041 0.541680 0.677903 0.030 Uiso 1 1 calc GR . . . .
C10A C 0.23574(11) 0.55381(5) 0.82884(5) 0.0180(2) Uani 1 1 d . . . . .
C11A C 0.30412(11) 0.49943(6) 0.84693(5) 0.0188(2) Uani 1 1 d . . . . .
C12A C 0.25661(12) 0.46145(6) 0.89043(5) 0.0205(2) Uani 1 1 d . . . . .
H12A H 0.302526 0.424771 0.902977 0.025 Uiso 1 1 calc R . . . .
C13A C 0.14410(12) 0.47565(6) 0.91598(5) 0.0217(3) Uani 1 1 d . . . . .
C14A C 0.08031(12) 0.53078(6) 0.89826(5) 0.0210(2) Uani 1 1 d . . . . .
H14A H 0.003848 0.541291 0.915568 0.025 Uiso 1 1 calc R . . . .
C15A C 0.12522(11) 0.57105(6) 0.85587(5) 0.0192(2) Uani 1 1 d . . . . .
C16A C 0.05855(13) 0.63243(6) 0.84007(6) 0.0269(3) Uani 1 1 d . . . . .
H16A H 0.118299 0.667817 0.844273 0.040 Uiso 1 1 calc GR . . . .
H16B H -0.010558 0.639107 0.865916 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.024609 0.630243 0.799771 0.040 Uiso 1 1 calc GR . . . .
C17A C 0.09351(15) 0.43253(7) 0.96196(6) 0.0316(3) Uani 1 1 d . . . . .
H17A H 0.144041 0.437860 0.998435 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.098163 0.388230 0.949153 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.005597 0.443625 0.968029 0.047 Uiso 1 1 calc GR . . . .
C18A C 0.42719(12) 0.48293(6) 0.82103(6) 0.0249(3) Uani 1 1 d . . . . .
H18A H 0.410857 0.467315 0.781303 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.470200 0.449878 0.844539 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.480575 0.520880 0.820393 0.037 Uiso 1 1 calc GR . . . .
C19A C 0.54904(11) 0.68546(5) 0.46630(5) 0.0186(2) Uani 1 1 d . . . . .
C20A C 0.67285(12) 0.66483(7) 0.45913(6) 0.0256(3) Uani 1 1 d . . . . .
C21A C 0.71264(12) 0.65824(7) 0.40266(6) 0.0257(3) Uani 1 1 d . . . . .
H21A H 0.795898 0.643712 0.397352 0.031 Uiso 1 1 calc R . . . .
C22A C 0.63500(12) 0.67212(6) 0.35408(5) 0.0209(2) Uani 1 1 d . . . . .
C23A C 0.51400(12) 0.69480(6) 0.36293(5) 0.0208(2) Uani 1 1 d . . . . .
H23A H 0.460095 0.705395 0.330166 0.025 Uiso 1 1 calc R . . . .
C24A C 0.46998(11) 0.70237(6) 0.41833(5) 0.0192(2) Uani 1 1 d . . . . .
C25A C 0.34055(13) 0.72913(8) 0.42691(6) 0.0321(3) Uani 1 1 d . . . . .
H25A H 0.288449 0.696709 0.444517 0.048 Uiso 1 1 calc GR . . . .
H25B H 0.301309 0.741807 0.389262 0.048 Uiso 1 1 calc GR . . . .
H25C H 0.347814 0.766248 0.452536 0.048 Uiso 1 1 calc GR . . . .
C26A C 0.67977(13) 0.66394(7) 0.29334(6) 0.0282(3) Uani 1 1 d . . . . .
H26A H 0.622066 0.635556 0.271185 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.764618 0.645540 0.295417 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.681626 0.705407 0.274069 0.042 Uiso 1 1 calc GR . . . .
C27A C 0.76125(15) 0.65157(10) 0.51118(7) 0.0436(4) Uani 1 1 d . . . . .
H27A H 0.753019 0.685222 0.540119 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.848203 0.650358 0.499014 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.739901 0.610537 0.528190 0.065 Uiso 1 1 calc GR . . . .


_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
N1A C3A 1.3453(15) . ?
N1A C7A 1.3485(15) . ?
N2A C2A 1.2780(15) . ?
N2A C19A 1.4244(15) . ?
N3A C8A 1.2807(15) . ?
N3A C10A 1.4217(15) . ?
C1 C1 1.409(2) 2_656 ?
C1 C2 1.3960(15) . ?
C1 C5A 1.4894(15) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.5055(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3908(16) . ?
C2A C3A 1.5002(16) . ?
C3 C3 1.389(2) 2_656 ?
C3 H3 0.9500 . ?
C3A C4A 1.3992(16) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3888(16) . ?
C5A C6A 1.3933(15) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.3905(15) . ?
C7A C8A 1.5034(15) . ?
C8A C9A 1.5030(15) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C11A 1.4068(17) . ?
C10A C15A 1.4060(17) . ?
C11A C12A 1.3977(17) . ?
C11A C18A 1.5067(17) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3930(18) . ?
C13A C14A 1.3938(18) . ?
C13A C17A 1.5155(17) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3967(17) . ?
C15A C16A 1.5085(18) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.4034(17) . ?
C19A C24A 1.3993(17) . ?
C20A C21A 1.3971(18) . ?
C20A C27A 1.5105(19) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3867(18) . ?
C22A C23A 1.3966(17) . ?
C22A C26A 1.5126(17) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3926(17) . ?
C24A C25A 1.5088(17) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?

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 N1A C7A 117.18(10) . . ?
C2A N2A C19A 121.22(10) . . ?
C8A N3A C10A 123.16(10) . . ?
C1 C1 C5A 120.65(6) 2_656 . ?
C2 C1 C1 119.30(7) . 2_656 ?
C2 C1 C5A 120.00(10) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.76(11) . . ?
C3 C2 H2 119.6 . . ?
N2A C2A C1A 126.48(11) . . ?
N2A C2A C3A 116.23(10) . . ?
C3A C2A C1A 117.28(10) . . ?
C2 C3 H3 120.0 . . ?
C3 C3 C2 119.92(7) 2_656 . ?
C3 C3 H3 120.0 2_656 . ?
N1A C3A C2A 117.38(10) . . ?
N1A C3A C4A 123.22(10) . . ?
C4A C3A C2A 119.35(10) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A C3A 119.08(10) . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A C1 122.15(10) . . ?
C4A C5A C6A 117.94(10) . . ?
C6A C5A C1 119.86(10) . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A C5A 119.40(10) . . ?
C7A C6A H6A 120.3 . . ?
N1A C7A C6A 123.06(10) . . ?
N1A C7A C8A 117.96(10) . . ?
C6A C7A C8A 118.90(10) . . ?
N3A C8A C7A 115.26(10) . . ?
N3A C8A C9A 126.81(11) . . ?
C9A C8A C7A 117.93(10) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C11A C10A N3A 120.96(11) . . ?
C15A C10A N3A 117.96(11) . . ?
C15A C10A C11A 120.58(11) . . ?
C10A C11A C18A 121.02(11) . . ?
C12A C11A C10A 118.52(11) . . ?
C12A C11A C18A 120.45(11) . . ?
C11A C12A H12A 118.9 . . ?
C13A C12A C11A 122.11(12) . . ?
C13A C12A H12A 118.9 . . ?
C12A C13A C14A 118.00(11) . . ?
C12A C13A C17A 120.77(12) . . ?
C14A C13A C17A 121.23(12) . . ?
C13A C14A H14A 119.0 . . ?
C13A C14A C15A 122.09(11) . . ?
C15A C14A H14A 119.0 . . ?
C10A C15A C16A 120.43(11) . . ?
C14A C15A C10A 118.56(11) . . ?
C14A C15A C16A 121.00(11) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20A C19A N2A 120.15(11) . . ?
C24A C19A N2A 118.64(11) . . ?
C24A C19A C20A 120.85(11) . . ?
C19A C20A C27A 120.72(12) . . ?
C21A C20A C19A 118.19(12) . . ?
C21A C20A C27A 121.07(12) . . ?
C20A C21A H21A 118.8 . . ?
C22A C21A C20A 122.38(12) . . ?
C22A C21A H21A 118.8 . . ?
C21A C22A C23A 117.84(11) . . ?
C21A C22A C26A 121.41(12) . . ?
C23A C22A C26A 120.75(12) . . ?
C22A C23A H23A 119.0 . . ?
C24A C23A C22A 121.98(11) . . ?
C24A C23A H23A 119.0 . . ?
C19A C24A C25A 120.29(11) . . ?
C23A C24A C19A 118.65(11) . . ?
C23A C24A C25A 121.05(11) . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22A C26A H26A 109.5 . . ?
C22A C26A H26B 109.5 . . ?
C22A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C20A C27A H27A 109.5 . . ?
C20A C27A H27B 109.5 . . ?
C20A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_12
_database_code_depnum_ccdc_archive 'CCDC 1845401'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 N6'
_chemical_formula_sum            'C40 H50 N6'
_chemical_formula_weight         614.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4198(2)
_cell_length_b                   11.24410(10)
_cell_length_c                   25.6150(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.0880(10)
_cell_angle_gamma                90
_cell_volume                     3497.81(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3870
_cell_measurement_theta_min      4.2850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.508
_diffrn_reflns_theta_min         3.529
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standard_number          0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6627
_reflns_number_total             7316
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.042
_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)+(0.0556P)²+0.8298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15B)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=FVAR(1)
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=
 Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(2)
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(2)
 Fixed Sof: H1CA(0.5) H1CB(0.5) H1CC(0.5) H1CD(0.5) H1CE(0.5) H1CF(0.5)
 H9BA(0.5) H9BB(0.5) H9BC(0.5) H9BD(0.5) H9BE(0.5) H9BF(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B), C10B(H10C,H10D), C11A(H11A,H11B), C11B(H11C,H11D), C13A(H13A,
 H13B), C13B(H13C,H13D), C14A(H14A,H14B), C14B(H14C,H14D), C16A(H16A,H16B),
 C16B(H16C,H16D), C17A(H17A,H17B), C17B(H17C,H17D)
3.b Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C9A(H9AA,H9AB,H9AC), C12B(H12D,H12E,H12F), C18A(H18A,
 H18B,H18C)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C4A(H4A), C4B(H4B), C5(H5), C6(H6), C6A(H6A),
 C6B(H6B), C7(H7)
3.d Disordered Me refined with riding coordinates:
 C1C(H1CA,H1CB,H1CC,H1CD,H1CE,H1CF)
3.e Disordered Me refined as rotating group:
 C9B(H9BA,H9BB,H9BC,H9BD,H9BE,H9BF)
3.f Idealised Me refined as rotating group:
 C12A(H12A,H12B,H12C), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C18B(H18D,
 H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N -0.00788(7) 0.46787(7) 0.09428(3) 0.01894(17) Uani 1 1 d . . . . .
N1B N 0.15678(7) 0.70227(7) 0.20341(3) 0.02036(17) Uani 1 1 d . . . . .
N2A N -0.26934(8) 0.38788(8) 0.11490(4) 0.0284(2) Uani 1 1 d . . . . .
N2B N -0.11160(7) 0.64386(8) 0.22461(3) 0.02490(19) Uani 1 1 d . . . . .
N3A N 0.19779(7) 0.59194(8) 0.03333(4) 0.02310(18) Uani 1 1 d . . . . .
N3B N 0.38194(7) 0.84777(8) 0.16543(4) 0.0270(2) Uani 1 1 d . . . . .
C1 C -0.02382(7) 0.93877(8) 0.08513(4) 0.01737(18) Uani 1 1 d . . . . .
C1A C -0.09045(9) 0.30484(10) 0.16064(4) 0.0278(2) Uani 1 1 d . . . . .
H1AA H -0.0134 0.3243 0.1610 0.042 Uiso 1 1 calc GR . . . .
H1AB H -0.1063 0.2240 0.1469 0.042 Uiso 1 1 calc GR . . . .
H1AC H -0.1035 0.3098 0.1970 0.042 Uiso 1 1 calc GR . . . .
C1C C 0.06075(9) 0.53155(10) 0.25865(5) 0.0306(2) Uani 1 1 d . . . . .
H1CA H 0.1367 0.5392 0.2538 0.046 Uiso 0.5 1 calc R . P . .
H1CB H 0.0594 0.5396 0.2966 0.046 Uiso 0.5 1 calc R . P . .
H1CC H 0.0317 0.4534 0.2458 0.046 Uiso 0.5 1 calc R . P . .
H1CD H 0.0152 0.4822 0.2770 0.046 Uiso 0.5 1 calc R . P . .
H1CE H 0.0925 0.4819 0.2342 0.046 Uiso 0.5 1 calc R . P . .
H1CF H 0.1201 0.5681 0.2850 0.046 Uiso 0.5 1 calc R . P . .
C2 C 0.01755(8) 1.05308(9) 0.08666(4) 0.02080(19) Uani 1 1 d . . . . .
H2 H 0.0866 1.0695 0.1095 0.025 Uiso 1 1 calc R . . . .
C2A C -0.16448(9) 0.39161(9) 0.12529(4) 0.0222(2) Uani 1 1 d . . . . .
C2B C -0.00925(8) 0.62751(9) 0.22739(4) 0.0211(2) Uani 1 1 d . . . . .
C3 C -0.03859(9) 1.14590(9) 0.05569(4) 0.0225(2) Uani 1 1 d . . . . .
H3 H -0.0072 1.2232 0.0573 0.027 Uiso 1 1 calc R . . . .
C3A C -0.11139(8) 0.48855(8) 0.09927(4) 0.01871(19) Uani 1 1 d . . . . .
C3B C 0.04661(8) 0.70969(8) 0.19525(4) 0.01858(19) Uani 1 1 d . . . . .
C4 C -0.13836(8) 1.12414(9) 0.02335(4) 0.0221(2) Uani 1 1 d . . . . .
H4 H -0.1782 1.1874 0.0036 0.026 Uiso 1 1 calc R . . . .
C4A C -0.16788(8) 0.59331(8) 0.08184(4) 0.01878(19) Uani 1 1 d . . . . .
H4A H -0.2409 0.6053 0.0866 0.023 Uiso 1 1 calc R . . . .
C4B C -0.01500(8) 0.78753(8) 0.15833(4) 0.01767(18) Uani 1 1 d . . . . .
H4B H -0.0923 0.7943 0.1555 0.021 Uiso 1 1 calc R . . . .
C5 C -0.28739(9) 0.98907(10) -0.01545(5) 0.0294(2) Uani 1 1 d . . . . .
H5 H -0.3249 1.0543 -0.0348 0.035 Uiso 1 1 calc R . . . .
C5A C -0.11545(8) 0.68031(8) 0.05724(4) 0.01721(18) Uani 1 1 d . . . . .
C5B C 0.03790(8) 0.85526(8) 0.12568(4) 0.01724(18) Uani 1 1 d . . . . .
C6 C -0.33426(9) 0.87896(10) -0.02117(5) 0.0331(3) Uani 1 1 d . . . . .
H6 H -0.4057 0.8679 -0.0428 0.040 Uiso 1 1 calc R . . . .
C6A C -0.01021(8) 0.65569(8) 0.04946(4) 0.01746(18) Uani 1 1 d . . . . .
H6A H 0.0265 0.7107 0.0311 0.021 Uiso 1 1 calc R . . . .
C6B C 0.15219(8) 0.84757(8) 0.13419(4) 0.01924(19) Uani 1 1 d . . . . .
H6B H 0.1914 0.8928 0.1129 0.023 Uiso 1 1 calc R . . . .
C7 C -0.27526(8) 0.78186(9) 0.00539(4) 0.0258(2) Uani 1 1 d . . . . .
H7 H -0.3076 0.7050 0.0006 0.031 Uiso 1 1 calc R . . . .
C7A C 0.04093(8) 0.54974(8) 0.06887(4) 0.01788(18) Uani 1 1 d . . . . .
C7B C 0.20855(8) 0.77275(9) 0.17424(4) 0.01992(19) Uani 1 1 d . . . . .
C8 C -0.17261(8) 0.79385(8) 0.03807(4) 0.01867(19) Uani 1 1 d . . . . .
C8A C 0.15620(8) 0.52297(9) 0.06333(4) 0.02060(19) Uani 1 1 d . . . . .
C8B C 0.33208(8) 0.76758(9) 0.18637(4) 0.0230(2) Uani 1 1 d . . . . .
C9 C -0.12489(7) 0.91060(8) 0.04830(4) 0.01716(18) Uani 1 1 d . . . . .
C9A C 0.20954(9) 0.41746(10) 0.09460(5) 0.0317(2) Uani 1 1 d . . . . .
H9AA H 0.2031 0.4251 0.1319 0.048 Uiso 1 1 calc GR . . . .
H9AB H 0.2875 0.4142 0.0927 0.048 Uiso 1 1 calc GR . . . .
H9AC H 0.1727 0.3444 0.0795 0.048 Uiso 1 1 calc GR . . . .
C9B C 0.38534(9) 0.66824(11) 0.22229(5) 0.0304(2) Uani 1 1 d . . . . .
H9BA H 0.4640 0.6650 0.2220 0.046 Uiso 0.5 1 calc GR . P . .
H9BB H 0.3507 0.5925 0.2094 0.046 Uiso 0.5 1 calc GR . P . .
H9BC H 0.3759 0.6828 0.2588 0.046 Uiso 0.5 1 calc GR . P . .
H9BD H 0.3297 0.6285 0.2382 0.046 Uiso 0.5 1 calc GR . P . .
H9BE H 0.4431 0.7010 0.2507 0.046 Uiso 0.5 1 calc GR . P . .
H9BF H 0.4179 0.6107 0.2013 0.046 Uiso 0.5 1 calc GR . P . .
C10 C -0.18345(8) 1.00771(9) 0.01887(4) 0.0210(2) Uani 1 1 d . . . . .
C10A C 0.30904(13) 0.57337(13) 0.02494(8) 0.0219(3) Uani 0.899(5) 1 d . . P A 3
H10A H 0.3117 0.5933 -0.0124 0.026 Uiso 0.899(5) 1 calc R . P A 3
H10B H 0.3296 0.4887 0.0311 0.026 Uiso 0.899(5) 1 calc R . P A 3
C10B C 0.50232(9) 0.84584(11) 0.17480(5) 0.0314(2) Uani 1 1 d . . . . .
H10C H 0.5274 0.7644 0.1687 0.038 Uiso 1 1 calc R . . . .
H10D H 0.5334 0.8675 0.2124 0.038 Uiso 1 1 calc R . . . .
C11A C 0.39048(9) 0.65089(11) 0.06291(5) 0.0241(4) Uani 0.899(5) 1 d . . P A 3
H11A H 0.3959 0.6227 0.1000 0.029 Uiso 0.899(5) 1 calc R . P A 3
H11B H 0.3634 0.7339 0.0608 0.029 Uiso 0.899(5) 1 calc R . P A 3
C11B C 0.54414(9) 0.93192(11) 0.13803(5) 0.0342(3) Uani 1 1 d . . . . .
H11C H 0.5207 1.0136 0.1449 0.041 Uiso 1 1 calc R . . . .
H11D H 0.5109 0.9117 0.1005 0.041 Uiso 1 1 calc R . . . .
C12A C 0.50674(19) 0.6473(2) 0.04887(12) 0.0379(7) Uani 0.899(5) 1 d . . P A 3
H12A H 0.5347 0.5655 0.0521 0.057 Uiso 0.899(5) 1 calc GR . P A 3
H12B H 0.5571 0.6988 0.0735 0.057 Uiso 0.899(5) 1 calc GR . P A 3
H12C H 0.5015 0.6754 0.0122 0.057 Uiso 0.899(5) 1 calc GR . P A 3
C12B C 0.66921(10) 0.92838(13) 0.14595(6) 0.0421(3) Uani 1 1 d . . . . .
H12D H 0.6928 0.9826 0.1206 0.063 Uiso 1 1 calc GR . . . .
H12E H 0.6928 0.8473 0.1399 0.063 Uiso 1 1 calc GR . . . .
H12F H 0.7024 0.9530 0.1825 0.063 Uiso 1 1 calc GR . . . .
C13A C 0.3277(19) 0.582(2) 0.0405(9) 0.046(7) Uiso 0.101(5) 1 d . . P A 4
H13A H 0.3594 0.5532 0.0771 0.055 Uiso 0.101(5) 1 calc R . P A 4
H13B H 0.3448 0.5217 0.0151 0.055 Uiso 0.101(5) 1 calc R . P A 4
C13B C -0.186(2) 0.5993(16) 0.2536(10) 0.050(5) Uani 0.147(3) 1 d . . P B 2
H13C H -0.1463 0.5410 0.2797 0.060 Uiso 0.147(3) 1 calc R . P B 2
H13D H -0.2437 0.5551 0.2285 0.060 Uiso 0.147(3) 1 calc R . P B 2
C14A C 0.3748(12) 0.6836(13) 0.0326(7) 0.042(4) Uiso 0.101(5) 1 d . . P A 4
H14A H 0.3514 0.7496 0.0532 0.050 Uiso 0.101(5) 1 calc R . P A 4
H14B H 0.3615 0.7052 -0.0057 0.050 Uiso 0.101(5) 1 calc R . P A 4
C14B C -0.2406(12) 0.6836(11) 0.2826(5) 0.051(3) Uani 0.147(3) 1 d . . P B 2
H14C H -0.2819 0.7408 0.2565 0.061 Uiso 0.147(3) 1 calc R . P B 2
H14D H -0.1831 0.7290 0.3072 0.061 Uiso 0.147(3) 1 calc R . P B 2
C15A C 0.4888(14) 0.6485(15) 0.0535(7) 0.009(3) Uiso 0.101(5) 1 d . . P A 4
H15A H 0.5286 0.7144 0.0739 0.013 Uiso 0.101(5) 1 calc GR . P A 4
H15B H 0.5239 0.6283 0.0238 0.013 Uiso 0.101(5) 1 calc GR . P A 4
H15C H 0.4904 0.5791 0.0768 0.013 Uiso 0.101(5) 1 calc GR . P A 4
C15B C -0.3191(7) 0.6331(9) 0.3147(4) 0.041(2) Uani 0.147(3) 1 d . . P B 2
H15D H -0.3748 0.5844 0.2914 0.062 Uiso 0.147(3) 1 calc GR . P B 2
H15E H -0.3552 0.6983 0.3297 0.062 Uiso 0.147(3) 1 calc GR . P B 2
H15F H -0.2781 0.5838 0.3437 0.062 Uiso 0.147(3) 1 calc GR . P B 2
C16A C -0.32245(11) 0.28960(11) 0.13741(6) 0.0371(3) Uani 1 1 d . . . . .
H16A H -0.2873 0.2793 0.1756 0.044 Uiso 1 1 calc R . . . .
H16B H -0.3127 0.2149 0.1185 0.044 Uiso 1 1 calc R . . . .
C16B C -0.1711(2) 0.5620(2) 0.25388(12) 0.0242(5) Uani 0.853(3) 1 d . . P B 1
H16C H -0.1256 0.5457 0.2897 0.029 Uiso 0.853(3) 1 calc R . P B 1
H16D H -0.1850 0.4857 0.2344 0.029 Uiso 0.853(3) 1 calc R . P B 1
C17A C -0.44446(10) 0.31468(11) 0.13208(5) 0.0337(3) Uani 1 1 d . . . . .
H17A H -0.4777 0.3327 0.0943 0.040 Uiso 1 1 calc R . . . .
H17B H -0.4811 0.2428 0.1424 0.040 Uiso 1 1 calc R . . . .
C17B C -0.27954(10) 0.61728(12) 0.25931(5) 0.0247(3) Uani 0.853(3) 1 d . . P B
1
H17C H -0.3224 0.5585 0.2753 0.030 Uiso 0.853(3) 1 calc R . P B 1
H17D H -0.3227 0.6380 0.2234 0.030 Uiso 0.853(3) 1 calc R . P B 1
C18A C -0.46433(10) 0.41797(11) 0.16667(5) 0.0353(3) Uani 1 1 d . . . . .
H18A H -0.5437 0.4306 0.1626 0.053 Uiso 1 1 calc GR . . . .
H18B H -0.4305 0.4899 0.1557 0.053 Uiso 1 1 calc GR . . . .
H18C H -0.4317 0.4004 0.2041 0.053 Uiso 1 1 calc GR . . . .
C18B C -0.26251(14) 0.72824(17) 0.29381(7) 0.0317(4) Uani 0.853(3) 1 d . . P B
1
H18D H -0.2207 0.7078 0.3295 0.047 Uiso 0.853(3) 1 calc GR . P B 1
H18E H -0.3342 0.7611 0.2965 0.047 Uiso 0.853(3) 1 calc GR . P B 1
H18F H -0.2216 0.7874 0.2776 0.047 Uiso 0.853(3) 1 calc GR . P B 1


_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
N1A C3A 1.3386(13) . ?
N1A C7A 1.3431(12) . ?
N1B C3B 1.3428(13) . ?
N1B C7B 1.3420(13) . ?
N2A C2A 1.2742(14) . ?
N2A C16A 1.4655(13) . ?
N2B C2B 1.2715(14) . ?
N2B C13B 1.39(2) . ?
N2B C16B 1.479(3) . ?
N3A C8A 1.2746(13) . ?
N3A C10A 1.4572(16) . ?
N3A C13A 1.59(2) . ?
N3B C8B 1.2741(14) . ?
N3B C10B 1.4639(13) . ?
C1 C2 1.3818(13) . ?
C1 C5B 1.4881(13) . ?
C1 C9 1.4388(13) . ?
C1A C2A 1.5063(14) . ?
C1C C2B 1.5065(14) . ?
C2 C3 1.4047(14) . ?
C2A C3A 1.5002(13) . ?
C2B C3B 1.5007(13) . ?
C3 C4 1.3608(15) . ?
C3A C4A 1.3958(13) . ?
C3B C4B 1.3938(13) . ?
C4 C10 1.4191(14) . ?
C4A C5A 1.3964(13) . ?
C4B C5B 1.3934(13) . ?
C5 C6 1.3629(16) . ?
C5 C10 1.4170(14) . ?
C5A C6A 1.3907(13) . ?
C5A C8 1.4930(13) . ?
C5B C6B 1.3929(13) . ?
C6 C7 1.4082(15) . ?
C6A C7A 1.3920(13) . ?
C6B C7B 1.3962(14) . ?
C7 C8 1.3774(14) . ?
C7A C8A 1.4985(13) . ?
C7B C8B 1.5013(13) . ?
C8 C9 1.4416(13) . ?
C8A C9A 1.5052(14) . ?
C8B C9B 1.5089(14) . ?
C9 C10 1.4352(13) . ?
C10A C11A 1.522(2) . ?
C10B C11B 1.5161(16) . ?
C11A C12A 1.560(2) . ?
C11B C12B 1.5244(15) . ?
C13A C14A 1.32(3) . ?
C13B C14B 1.46(3) . ?
C14A C15A 1.46(2) . ?
C14B C15B 1.510(13) . ?
C16A C17A 1.5191(17) . ?
C16B C17B 1.516(3) . ?
C17A C18A 1.5121(17) . ?
C17B C18B 1.518(2) . ?

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 N1A C7A 117.85(8) . . ?
C7B N1B C3B 117.91(8) . . ?
C2A N2A C16A 117.86(10) . . ?
C2B N2B C13B 133.2(8) . . ?
C2B N2B C16B 118.79(13) . . ?
C8A N3A C10A 121.21(10) . . ?
C8A N3A C13A 114.5(8) . . ?
C8B N3B C10B 119.36(9) . . ?
C2 C1 C5B 115.66(8) . . ?
C2 C1 C9 119.44(9) . . ?
C9 C1 C5B 124.75(8) . . ?
C1 C2 C3 122.51(9) . . ?
N2A C2A C1A 124.94(9) . . ?
N2A C2A C3A 117.15(9) . . ?
C3A C2A C1A 117.90(9) . . ?
N2B C2B C1C 126.31(9) . . ?
N2B C2B C3B 116.86(9) . . ?
C3B C2B C1C 116.80(9) . . ?
C4 C3 C2 119.42(9) . . ?
N1A C3A C2A 115.88(8) . . ?
N1A C3A C4A 122.99(9) . . ?
C4A C3A C2A 121.13(9) . . ?
N1B C3B C2B 116.71(8) . . ?
N1B C3B C4B 122.77(9) . . ?
C4B C3B C2B 120.51(9) . . ?
C3 C4 C10 120.58(9) . . ?
C3A C4A C5A 119.01(9) . . ?
C5B C4B C3B 119.31(9) . . ?
C6 C5 C10 120.94(10) . . ?
C4A C5A C8 120.86(8) . . ?
C6A C5A C4A 117.80(8) . . ?
C6A C5A C8 121.30(8) . . ?
C4B C5B C1 121.67(8) . . ?
C6B C5B C1 120.50(8) . . ?
C6B C5B C4B 117.73(9) . . ?
C5 C6 C7 119.02(10) . . ?
C5A C6A C7A 119.43(8) . . ?
C5B C6B C7B 119.35(9) . . ?
C8 C7 C6 122.64(9) . . ?
N1A C7A C6A 122.77(9) . . ?
N1A C7A C8A 116.45(8) . . ?
C6A C7A C8A 120.77(8) . . ?
N1B C7B C6B 122.68(9) . . ?
N1B C7B C8B 116.74(9) . . ?
C6B C7B C8B 120.59(9) . . ?
C7 C8 C5A 115.59(8) . . ?
C7 C8 C9 119.51(9) . . ?
C9 C8 C5A 124.74(8) . . ?
N3A C8A C7A 116.78(9) . . ?
N3A C8A C9A 127.71(9) . . ?
C7A C8A C9A 115.51(9) . . ?
N3B C8B C7B 116.82(9) . . ?
N3B C8B C9B 126.22(9) . . ?
C7B C8B C9B 116.96(9) . . ?
C1 C9 C8 126.06(8) . . ?
C10 C9 C1 116.97(8) . . ?
C10 C9 C8 116.97(8) . . ?
C4 C10 C9 120.76(9) . . ?
C5 C10 C4 118.64(9) . . ?
C5 C10 C9 120.60(9) . . ?
N3A C10A C11A 110.34(12) . . ?
N3B C10B C11B 111.08(9) . . ?
C10A C11A C12A 111.18(14) . . ?
C10B C11B C12B 111.89(10) . . ?
C14A C13A N3A 113.0(17) . . ?
N2B C13B C14B 118.0(14) . . ?
C13A C14A C15A 97.8(17) . . ?
C13B C14B C15B 117.1(13) . . ?
N2A C16A C17A 110.32(10) . . ?
N2B C16B C17B 109.86(16) . . ?
C18A C17A C16A 111.84(10) . . ?
C16B C17B C18B 111.84(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd8_zncl2
_database_code_depnum_ccdc_archive 'CCDC 1845860'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H64 Cl4 N6 Zn2, C H4 O'
_chemical_formula_sum            'C61 H68 Cl4 N6 O Zn2'
_chemical_formula_weight         1173.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.4563(15)
_cell_length_b                   12.4924(9)
_cell_length_c                   23.3370(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.8830(10)
_cell_angle_gamma                90
_cell_volume                     6121.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1248 before and 0.0475 after correction. The Ratio of minimum to maximum transmission is 0.8846. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69742
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.783
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9743
_reflns_number_total             14016
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         14016
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.016
_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)+(0.0324P)²+5.2387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          SQUEEZE
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C4A(H4A), C4B(H4B), C5(H5), C6A(H6A), C6B(H6B),
 C12A(H12A), C12B(H12B), C14A(H14A), C14B(H14B), C21A(H21A), C21B(H21B),
 C23A(H23A), C23B(H23B)
2.b Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,
 H9BC), C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C),
 C17B(H17D,H17E,H17F), C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F), C25A(H25A,
 H25B,H25C), C25B(H25D,H25E,H25F), C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F),
 C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F), C1S(H1SA,H1SB,H1SC)
2.c Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.22354(2) 0.32753(2) 0.24763(2) 0.01716(8) Uani 1 1 d . . . . .
Zn1B Zn 0.28739(2) 0.87215(3) 0.40917(2) 0.01860(8) Uani 1 1 d . . . . .
Cl1A Cl 0.15751(4) 0.23800(5) 0.17398(3) 0.02740(16) Uani 1 1 d . . . . .
Cl1B Cl 0.23986(4) 0.71000(6) 0.39644(4) 0.03418(19) Uani 1 1 d . . . . .
Cl2A Cl 0.25961(3) 0.21489(5) 0.32064(3) 0.02100(15) Uani 1 1 d . . . . .
Cl2B Cl 0.33750(4) 0.91738(7) 0.49929(3) 0.03487(19) Uani 1 1 d . . . . .
N1A N 0.22670(10) 0.48464(16) 0.21542(9) 0.0155(5) Uani 1 1 d . . . . .
N1B N 0.26978(10) 0.91782(16) 0.32183(9) 0.0161(5) Uani 1 1 d . . . . .
N2A N 0.30966(11) 0.33883(17) 0.20688(9) 0.0210(5) Uani 1 1 d . . . . .
N2B N 0.37727(11) 0.82716(17) 0.37424(10) 0.0200(5) Uani 1 1 d . . . . .
N3A N 0.15439(10) 0.42746(16) 0.28703(9) 0.0155(5) Uani 1 1 d . . . . .
N3B N 0.19879(10) 0.97295(16) 0.39564(9) 0.0151(5) Uani 1 1 d . . . . .
C1 C 0.19894(13) 0.7730(2) 0.11527(11) 0.0164(6) Uani 1 1 d . . . . .
C1A C 0.10312(14) 0.6047(2) 0.28792(12) 0.0230(6) Uani 1 1 d . . . . .
H1AA H 0.071178 0.625497 0.254616 0.035 Uiso 1 1 calc GR . . . .
H1AB H 0.127180 0.666548 0.303831 0.035 Uiso 1 1 calc GR . . . .
H1AC H 0.083012 0.573821 0.317139 0.035 Uiso 1 1 calc GR . . . .
C1B C 0.11909(13) 1.0674(2) 0.32118(11) 0.0192(6) Uani 1 1 d . . . . .
H1BA H 0.087317 1.025730 0.295766 0.029 Uiso 1 1 calc GR . . . .
H1BB H 0.130531 1.127809 0.300068 0.029 Uiso 1 1 calc GR . . . .
H1BC H 0.102430 1.092133 0.353982 0.029 Uiso 1 1 calc GR . . . .
C2 C 0.18486(13) 0.7620(2) 0.05471(11) 0.0210(6) Uani 1 1 d . . . . .
H2 H 0.188759 0.695355 0.038038 0.025 Uiso 1 1 calc R . . . .
C2A C 0.14675(12) 0.5243(2) 0.26947(11) 0.0158(5) Uani 1 1 d . . . . .
C2B C 0.17631(12) 1.0004(2) 0.34242(11) 0.0153(5) Uani 1 1 d . . . . .
C3 C 0.16504(15) 0.8494(2) 0.01883(12) 0.0284(7) Uani 1 1 d . . . . .
H3 H 0.156041 0.841192 -0.021644 0.034 Uiso 1 1 calc R . . . .
C3A C 0.18500(12) 0.55774(19) 0.22564(10) 0.0145(5) Uani 1 1 d . . . . .
C3B C 0.21224(13) 0.9571(2) 0.29865(11) 0.0160(6) Uani 1 1 d . . . . .
C4 C 0.15867(16) 0.9486(2) 0.04318(12) 0.0323(8) Uani 1 1 d . . . . .
H4 H 0.143805 1.006553 0.019235 0.039 Uiso 1 1 calc R . . . .
C4A C 0.17743(13) 0.65451(19) 0.19585(11) 0.0159(6) Uani 1 1 d . . . . .
H4A H 0.149766 0.706008 0.205053 0.019 Uiso 1 1 calc R . . . .
C4B C 0.18597(13) 0.94828(19) 0.23892(11) 0.0167(6) Uani 1 1 d . . . . .
H4B H 0.146131 0.977037 0.223237 0.020 Uiso 1 1 calc R . . . .
C5 C 0.17452(15) 0.9614(2) 0.10352(12) 0.0265(7) Uani 1 1 d . . . . .
H5 H 0.170907 1.028508 0.119799 0.032 Uiso 1 1 calc R . . . .
C5A C 0.21159(12) 0.6744(2) 0.15186(10) 0.0151(5) Uani 1 1 d . . . . .
C5B C 0.22089(13) 0.89533(19) 0.20330(11) 0.0161(6) Uani 1 1 d . . . . .
C6 C 0.19561(13) 0.8756(2) 0.13962(11) 0.0177(6) Uani 1 1 d . . . . .
C6A C 0.25477(13) 0.5965(2) 0.14184(11) 0.0164(6) Uani 1 1 d . . . . .
H6A H 0.278374 0.606654 0.113026 0.020 Uiso 1 1 calc R . . . .
C6B C 0.28182(13) 0.8596(2) 0.22794(11) 0.0197(6) Uani 1 1 d . . . . .
H6B H 0.306893 0.827710 0.204629 0.024 Uiso 1 1 calc R . . . .
C7A C 0.26211(13) 0.5035(2) 0.17547(11) 0.0160(6) Uani 1 1 d . . . . .
C7B C 0.30492(13) 0.8719(2) 0.28746(11) 0.0186(6) Uani 1 1 d . . . . .
C8A C 0.31138(13) 0.4193(2) 0.17321(11) 0.0194(6) Uani 1 1 d . . . . .
C8B C 0.36834(13) 0.8317(2) 0.31839(12) 0.0220(6) Uani 1 1 d . . . . .
C9A C 0.35823(14) 0.4389(2) 0.13510(12) 0.0271(7) Uani 1 1 d . . . . .
H9AA H 0.390585 0.384672 0.142178 0.041 Uiso 1 1 calc GR . . . .
H9AB H 0.377495 0.507972 0.143875 0.041 Uiso 1 1 calc GR . . . .
H9AC H 0.336731 0.436781 0.094743 0.041 Uiso 1 1 calc GR . . . .
C9B C 0.41513(15) 0.7991(3) 0.28198(13) 0.0334(8) Uani 1 1 d . . . . .
H9BA H 0.400771 0.734499 0.261118 0.050 Uiso 1 1 calc GR . . . .
H9BB H 0.456014 0.787008 0.306963 0.050 Uiso 1 1 calc GR . . . .
H9BC H 0.418574 0.854944 0.254539 0.050 Uiso 1 1 calc GR . . . .
C10A C 0.35830(14) 0.2577(2) 0.21402(12) 0.0244(6) Uani 1 1 d . . . . .
C10B C 0.43755(13) 0.7920(2) 0.40828(12) 0.0235(6) Uani 1 1 d . . . . .
C11A C 0.35765(16) 0.1794(2) 0.17127(14) 0.0324(7) Uani 1 1 d . . . . .
C11B C 0.44780(15) 0.6838(3) 0.42009(15) 0.0346(8) Uani 1 1 d . . . . .
C12A C 0.40665(18) 0.1030(3) 0.18211(17) 0.0436(9) Uani 1 1 d . . . . .
H12A H 0.407345 0.049462 0.154563 0.052 Uiso 1 1 calc R . . . .
C12B C 0.50510(16) 0.6540(3) 0.45642(16) 0.0453(9) Uani 1 1 d . . . . .
H12B H 0.512625 0.581915 0.465038 0.054 Uiso 1 1 calc R . . . .
C13A C 0.45356(16) 0.1046(3) 0.23195(17) 0.0423(9) Uani 1 1 d . . . . .
C13B C 0.55152(15) 0.7285(3) 0.48028(15) 0.0411(9) Uani 1 1 d . . . . .
C14A C 0.45145(15) 0.1815(3) 0.27351(15) 0.0362(8) Uani 1 1 d . . . . .
H14A H 0.482809 0.181753 0.307591 0.043 Uiso 1 1 calc R . . . .
C14B C 0.53993(15) 0.8346(3) 0.46538(13) 0.0332(8) Uani 1 1 d . . . . .
H14B H 0.571144 0.884983 0.479803 0.040 Uiso 1 1 calc R . . . .
C15A C 0.40417(14) 0.2589(2) 0.26640(13) 0.0275(7) Uani 1 1 d . . . . .
C15B C 0.48357(14) 0.8692(2) 0.42974(12) 0.0270(7) Uani 1 1 d . . . . .
C16A C 0.40170(15) 0.3393(3) 0.31333(14) 0.0371(8) Uani 1 1 d . . . . .
H16A H 0.390912 0.408178 0.295870 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.442538 0.343132 0.339448 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.370066 0.318166 0.334808 0.056 Uiso 1 1 calc GR . . . .
C16B C 0.47235(16) 0.9848(2) 0.41445(14) 0.0363(8) Uani 1 1 d . . . . .
H16D H 0.469574 0.994408 0.373188 0.054 Uiso 1 1 calc GR . . . .
H16E H 0.506994 1.026715 0.435770 0.054 Uiso 1 1 calc GR . . . .
H16F H 0.433266 1.007609 0.424585 0.054 Uiso 1 1 calc GR . . . .
C17A C 0.50681(19) 0.0225(3) 0.2399(2) 0.0706(14) Uani 1 1 d . . . . .
H17A H 0.546335 0.057852 0.238994 0.106 Uiso 1 1 calc GR . . . .
H17B H 0.497847 -0.029177 0.208860 0.106 Uiso 1 1 calc GR . . . .
H17C H 0.509946 -0.012962 0.276868 0.106 Uiso 1 1 calc GR . . . .
C17B C 0.61247(16) 0.6932(4) 0.52096(17) 0.0595(12) Uani 1 1 d . . . . .
H17D H 0.640535 0.661910 0.498451 0.089 Uiso 1 1 calc GR . . . .
H17E H 0.602734 0.641320 0.548166 0.089 Uiso 1 1 calc GR . . . .
H17F H 0.632787 0.754058 0.542048 0.089 Uiso 1 1 calc GR . . . .
C18A C 0.30712(18) 0.1779(3) 0.11616(15) 0.0485(10) Uani 1 1 d . . . . .
H18A H 0.267077 0.198906 0.124963 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.303540 0.107011 0.099984 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.318440 0.226955 0.088301 0.073 Uiso 1 1 calc GR . . . .
C18B C 0.39883(17) 0.6012(3) 0.39385(19) 0.0527(11) Uani 1 1 d . . . . .
H18D H 0.359237 0.616488 0.405226 0.079 Uiso 1 1 calc GR . . . .
H18E H 0.413403 0.531355 0.407684 0.079 Uiso 1 1 calc GR . . . .
H18F H 0.392702 0.603204 0.351934 0.079 Uiso 1 1 calc GR . . . .
C19A C 0.11831(13) 0.38475(19) 0.32741(11) 0.0162(6) Uani 1 1 d . . . . .
C19B C 0.16533(12) 0.9974(2) 0.44166(10) 0.0148(5) Uani 1 1 d . . . . .
C20A C 0.05646(13) 0.3478(2) 0.30573(11) 0.0183(6) Uani 1 1 d . . . . .
C20B C 0.11350(13) 0.9337(2) 0.44733(11) 0.0165(6) Uani 1 1 d . . . . .
C21A C 0.02332(14) 0.3037(2) 0.34541(12) 0.0217(6) Uani 1 1 d . . . . .
H21A H -0.018045 0.279448 0.331686 0.026 Uiso 1 1 calc R . . . .
C21B C 0.08579(13) 0.9513(2) 0.49562(11) 0.0178(6) Uani 1 1 d . . . . .
H21B H 0.051316 0.909232 0.500037 0.021 Uiso 1 1 calc R . . . .
C22A C 0.04966(13) 0.2945(2) 0.40449(12) 0.0205(6) Uani 1 1 d . . . . .
C22B C 0.10774(13) 1.0289(2) 0.53717(11) 0.0181(6) Uani 1 1 d . . . . .
C23A C 0.11151(13) 0.3314(2) 0.42414(11) 0.0191(6) Uani 1 1 d . . . . .
H23A H 0.129940 0.324889 0.463699 0.023 Uiso 1 1 calc R . . . .
C23B C 0.15842(13) 1.0926(2) 0.52911(11) 0.0177(6) Uani 1 1 d . . . . .
H23B H 0.173149 1.146117 0.556245 0.021 Uiso 1 1 calc R . . . .
C24A C 0.14700(12) 0.37794(19) 0.38688(11) 0.0157(5) Uani 1 1 d . . . . .
C24B C 0.18784(12) 1.0788(2) 0.48159(11) 0.0161(5) Uani 1 1 d . . . . .
C25A C 0.21266(13) 0.4210(2) 0.40990(11) 0.0208(6) Uani 1 1 d . . . . .
H25A H 0.212827 0.496973 0.403807 0.031 Uiso 1 1 calc GR . . . .
H25B H 0.242142 0.387609 0.389617 0.031 Uiso 1 1 calc GR . . . .
H25C H 0.225011 0.405916 0.451019 0.031 Uiso 1 1 calc GR . . . .
C25B C 0.24112(13) 1.1502(2) 0.47227(12) 0.0218(6) Uani 1 1 d . . . . .
H25D H 0.279703 1.109340 0.476730 0.033 Uiso 1 1 calc GR . . . .
H25E H 0.246851 1.207044 0.500568 0.033 Uiso 1 1 calc GR . . . .
H25F H 0.230884 1.180005 0.433540 0.033 Uiso 1 1 calc GR . . . .
C26A C 0.01255(16) 0.2460(3) 0.44625(14) 0.0352(8) Uani 1 1 d . . . . .
H26A H 0.031338 0.178817 0.460393 0.053 Uiso 1 1 calc GR . . . .
H26B H -0.030743 0.234674 0.426307 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.013409 0.293716 0.478663 0.053 Uiso 1 1 calc GR . . . .
C26B C 0.07754(14) 1.0446(2) 0.58963(11) 0.0251(7) Uani 1 1 d . . . . .
H26D H 0.060464 1.115708 0.588992 0.038 Uiso 1 1 calc GR . . . .
H26E H 0.109081 1.034572 0.624896 0.038 Uiso 1 1 calc GR . . . .
H26F H 0.043880 0.993440 0.588334 0.038 Uiso 1 1 calc GR . . . .
C27A C 0.02579(14) 0.3573(2) 0.24165(11) 0.0242(6) Uani 1 1 d . . . . .
H27A H 0.017014 0.431175 0.231950 0.036 Uiso 1 1 calc GR . . . .
H27B H -0.013275 0.317358 0.233826 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.054137 0.329290 0.218424 0.036 Uiso 1 1 calc GR . . . .
C27B C 0.08772(14) 0.8474(2) 0.40372(12) 0.0221(6) Uani 1 1 d . . . . .
H27D H 0.060527 0.800661 0.420213 0.033 Uiso 1 1 calc GR . . . .
H27E H 0.122434 0.806967 0.394532 0.033 Uiso 1 1 calc GR . . . .
H27F H 0.063776 0.879545 0.368666 0.033 Uiso 1 1 calc GR . . . .
O1S O 0.04296(11) 1.07476(19) 0.17322(10) 0.0407(6) Uani 1 1 d . . . . .
H1S H 0.070933 1.120536 0.179261 0.061 Uiso 1 1 calc GR . . . .
C1S C 0.01606(16) 1.0699(3) 0.11218(14) 0.0385(8) Uani 1 1 d . . . . .
H1SA H 0.045219 1.034538 0.092281 0.058 Uiso 1 1 calc GR . . . .
H1SB H 0.008063 1.141132 0.097040 0.058 Uiso 1 1 calc GR . . . .
H1SC H -0.023238 1.030674 0.106054 0.058 Uiso 1 1 calc GR . . . .


_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
Zn1A Cl1A 2.2824(8) . ?
Zn1A Cl2A 2.2224(7) . ?
Zn1A N1A 2.108(2) . ?
Zn1A N2A 2.250(2) . ?
Zn1A N3A 2.273(2) . ?
Zn1B Cl1B 2.2599(8) . ?
Zn1B Cl2B 2.2287(8) . ?
Zn1B N1B 2.075(2) . ?
Zn1B N2B 2.312(2) . ?
Zn1B N3B 2.248(2) . ?
N1A C3A 1.334(3) . ?
N1A C7A 1.339(3) . ?
N1B C3B 1.335(3) . ?
N1B C7B 1.338(3) . ?
N2A C8A 1.281(3) . ?
N2A C10A 1.439(3) . ?
N2B C8B 1.279(3) . ?
N2B C10B 1.440(4) . ?
N3A C2A 1.276(3) . ?
N3A C19A 1.440(3) . ?
N3B C2B 1.283(3) . ?
N3B C19B 1.442(3) . ?
C1 C2 1.390(3) . ?
C1 C5A 1.491(3) . ?
C1 C6 1.410(3) . ?
C1A C2A 1.496(4) . ?
C1B C2B 1.484(4) . ?
C2 C3 1.388(4) . ?
C2A C3A 1.497(3) . ?
C2B C3B 1.501(3) . ?
C3 C4 1.382(4) . ?
C3A C4A 1.387(3) . ?
C3B C4B 1.396(3) . ?
C4 C5 1.388(4) . ?
C4A C5A 1.401(3) . ?
C4B C5B 1.395(4) . ?
C5 C6 1.381(4) . ?
C5A C6A 1.396(4) . ?
C5B C6 1.494(3) . ?
C5B C6B 1.389(4) . ?
C6A C7A 1.393(3) . ?
C6B C7B 1.384(4) . ?
C7A C8A 1.500(4) . ?
C7B C8B 1.490(4) . ?
C8A C9A 1.493(4) . ?
C8B C9B 1.499(4) . ?
C10A C11A 1.395(4) . ?
C10A C15A 1.403(4) . ?
C10B C11B 1.388(4) . ?
C10B C15B 1.397(4) . ?
C11A C12A 1.404(4) . ?
C11A C18A 1.502(5) . ?
C11B C12B 1.392(4) . ?
C11B C18B 1.510(5) . ?
C12A C13A 1.373(5) . ?
C12B C13B 1.392(5) . ?
C13A C14A 1.373(5) . ?
C13A C17A 1.517(5) . ?
C13B C14B 1.380(5) . ?
C13B C17B 1.515(5) . ?
C14A C15A 1.386(4) . ?
C14B C15B 1.388(4) . ?
C15A C16A 1.495(4) . ?
C15B C16B 1.496(4) . ?
C19A C20A 1.398(4) . ?
C19A C24A 1.400(3) . ?
C19B C20B 1.395(4) . ?
C19B C24B 1.397(3) . ?
C20A C21A 1.392(4) . ?
C20A C27A 1.509(4) . ?
C20B C21B 1.396(4) . ?
C20B C27B 1.508(3) . ?
C21A C22A 1.383(4) . ?
C21B C22B 1.384(4) . ?
C22A C23A 1.390(4) . ?
C22A C26A 1.507(4) . ?
C22B C23B 1.392(4) . ?
C22B C26B 1.511(4) . ?
C23A C24A 1.395(3) . ?
C23B C24B 1.395(3) . ?
C24A C25A 1.500(4) . ?
C24B C25B 1.501(4) . ?
O1S C1S 1.424(4) . ?

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
Cl2A Zn1A Cl1A 109.34(3) . . ?
Cl2A Zn1A N2A 100.20(6) . . ?
Cl2A Zn1A N3A 101.01(6) . . ?
N1A Zn1A Cl1A 104.38(6) . . ?
N1A Zn1A Cl2A 146.23(6) . . ?
N1A Zn1A N2A 72.62(8) . . ?
N1A Zn1A N3A 72.81(8) . . ?
N2A Zn1A Cl1A 98.57(6) . . ?
N2A Zn1A N3A 142.92(8) . . ?
N3A Zn1A Cl1A 102.60(6) . . ?
Cl1B Zn1B N2B 97.03(6) . . ?
Cl2B Zn1B Cl1B 117.92(3) . . ?
Cl2B Zn1B N2B 96.83(6) . . ?
Cl2B Zn1B N3B 102.72(6) . . ?
N1B Zn1B Cl1B 97.55(6) . . ?
N1B Zn1B Cl2B 144.31(6) . . ?
N1B Zn1B N2B 73.56(8) . . ?
N1B Zn1B N3B 74.35(8) . . ?
N3B Zn1B Cl1B 97.93(6) . . ?
N3B Zn1B N2B 146.03(8) . . ?
C3A N1A Zn1A 120.11(16) . . ?
C3A N1A C7A 120.1(2) . . ?
C7A N1A Zn1A 118.48(17) . . ?
C3B N1B Zn1B 117.72(17) . . ?
C3B N1B C7B 120.2(2) . . ?
C7B N1B Zn1B 117.39(18) . . ?
C8A N2A Zn1A 115.99(18) . . ?
C8A N2A C10A 120.8(2) . . ?
C10A N2A Zn1A 123.09(16) . . ?
C8B N2B Zn1B 112.81(18) . . ?
C8B N2B C10B 120.3(2) . . ?
C10B N2B Zn1B 126.81(17) . . ?
C2A N3A Zn1A 116.22(17) . . ?
C2A N3A C19A 120.7(2) . . ?
C19A N3A Zn1A 123.03(15) . . ?
C2B N3B Zn1B 115.10(17) . . ?
C2B N3B C19B 121.3(2) . . ?
C19B N3B Zn1B 123.39(15) . . ?
C2 C1 C5A 118.4(2) . . ?
C2 C1 C6 118.8(2) . . ?
C6 C1 C5A 122.6(2) . . ?
C3 C2 C1 120.7(2) . . ?
N3A C2A C1A 126.2(2) . . ?
N3A C2A C3A 115.6(2) . . ?
C1A C2A C3A 118.2(2) . . ?
N3B C2B C1B 126.5(2) . . ?
N3B C2B C3B 114.8(2) . . ?
C1B C2B C3B 118.8(2) . . ?
C4 C3 C2 120.1(3) . . ?
N1A C3A C2A 114.4(2) . . ?
N1A C3A C4A 121.4(2) . . ?
C4A C3A C2A 124.2(2) . . ?
N1B C3B C2B 114.7(2) . . ?
N1B C3B C4B 121.7(2) . . ?
C4B C3B C2B 123.3(2) . . ?
C3 C4 C5 119.8(3) . . ?
C3A C4A C5A 119.8(2) . . ?
C5B C4B C3B 118.5(2) . . ?
C6 C5 C4 120.7(3) . . ?
C4A C5A C1 120.3(2) . . ?
C6A C5A C1 121.9(2) . . ?
C6A C5A C4A 117.7(2) . . ?
C4B C5B C6 122.8(2) . . ?
C6B C5B C4B 118.7(2) . . ?
C6B C5B C6 118.5(2) . . ?
C1 C6 C5B 120.9(2) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C5B 119.0(2) . . ?
C7A C6A C5A 119.3(2) . . ?
C7B C6B C5B 119.5(2) . . ?
N1A C7A C6A 121.6(2) . . ?
N1A C7A C8A 113.9(2) . . ?
C6A C7A C8A 124.3(2) . . ?
N1B C7B C6B 121.3(3) . . ?
N1B C7B C8B 115.2(2) . . ?
C6B C7B C8B 123.5(2) . . ?
N2A C8A C7A 114.8(2) . . ?
N2A C8A C9A 127.0(3) . . ?
C9A C8A C7A 118.1(2) . . ?
N2B C8B C7B 116.0(2) . . ?
N2B C8B C9B 126.0(3) . . ?
C7B C8B C9B 117.9(2) . . ?
C11A C10A N2A 120.7(3) . . ?
C11A C10A C15A 122.1(3) . . ?
C15A C10A N2A 117.1(3) . . ?
C11B C10B N2B 119.6(3) . . ?
C11B C10B C15B 122.0(3) . . ?
C15B C10B N2B 118.4(3) . . ?
C10A C11A C12A 116.8(3) . . ?
C10A C11A C18A 121.3(3) . . ?
C12A C11A C18A 121.8(3) . . ?
C10B C11B C12B 117.7(3) . . ?
C10B C11B C18B 121.1(3) . . ?
C12B C11B C18B 121.2(3) . . ?
C13A C12A C11A 122.3(3) . . ?
C13B C12B C11B 122.3(3) . . ?
C12A C13A C14A 118.9(3) . . ?
C12A C13A C17A 119.8(4) . . ?
C14A C13A C17A 121.3(4) . . ?
C12B C13B C17B 120.7(3) . . ?
C14B C13B C12B 117.6(3) . . ?
C14B C13B C17B 121.6(3) . . ?
C13A C14A C15A 122.2(3) . . ?
C13B C14B C15B 122.6(3) . . ?
C10A C15A C16A 121.4(3) . . ?
C14A C15A C10A 117.5(3) . . ?
C14A C15A C16A 121.1(3) . . ?
C10B C15B C16B 120.9(3) . . ?
C14B C15B C10B 117.7(3) . . ?
C14B C15B C16B 121.4(3) . . ?
C20A C19A N3A 118.9(2) . . ?
C20A C19A C24A 122.0(2) . . ?
C24A C19A N3A 119.0(2) . . ?
C20B C19B N3B 118.6(2) . . ?
C20B C19B C24B 121.6(2) . . ?
C24B C19B N3B 119.6(2) . . ?
C19A C20A C27A 121.4(2) . . ?
C21A C20A C19A 117.8(2) . . ?
C21A C20A C27A 120.8(2) . . ?
C19B C20B C21B 117.9(2) . . ?
C19B C20B C27B 122.2(2) . . ?
C21B C20B C27B 119.9(2) . . ?
C22A C21A C20A 122.4(3) . . ?
C22B C21B C20B 122.4(2) . . ?
C21A C22A C23A 117.9(2) . . ?
C21A C22A C26A 121.1(3) . . ?
C23A C22A C26A 121.0(3) . . ?
C21B C22B C23B 118.0(2) . . ?
C21B C22B C26B 121.2(2) . . ?
C23B C22B C26B 120.8(2) . . ?
C22A C23A C24A 122.6(2) . . ?
C22B C23B C24B 122.1(2) . . ?
C19A C24A C25A 121.5(2) . . ?
C23A C24A C19A 117.3(2) . . ?
C23A C24A C25A 121.3(2) . . ?
C19B C24B C25B 120.4(2) . . ?
C23B C24B C19B 118.0(2) . . ?
C23B C24B C25B 121.6(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.390 -0.158 0.077 125.1 32.5 ?
2 0.390 0.658 0.577 125.1 32.6 ?
3 0.610 0.342 0.423 125.1 33.8 ?
4 0.610 0.158 0.923 125.1 33.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound10-znotf2
_database_code_depnum_ccdc_archive 'CCDC 1856618'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H68 F12 N6 O12 S4 Zn2, 0.5(C H2 Cl2), C4 H10 O'
_chemical_formula_sum            'C76.50 H78 Cl F12.50 N6 O12.50 S4 Zn2'
_chemical_formula_weight         1813.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   30.401(3)
_cell_length_b                   16.5325(15)
_cell_length_c                   36.065(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.5470(10)
_cell_angle_gamma                90
_cell_volume                     17622(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             7460
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            263207
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.162
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29802
_reflns_number_total             40263
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.579
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2130
_refine_ls_number_reflns         40263
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.084
_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)+(0.0596P)²+92.9299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O01S_10 \\sim C01S_10 \\sim C02S_10 \\sim C03S_10 \\sim C04S_10: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C33) = Uanis(C26)
Uanis(C32) = Uanis(C25)
Uanis(C31) = Uanis(C24)
Uanis(C30) = Uanis(C23)
Uanis(C29) = Uanis(C22)
Uanis(C28) = Uanis(C21)
Uanis(F6A) = Uanis(F9A)
Uanis(F8A) = Uanis(F5A)
Uanis(F7A) = Uanis(F4A)
Uanis(C30A) = Uanis(C29A)
3. Rigid body (RIGU) restrains
 O01S_10, C01S_10, C02S_10, C03S_10, C04S_10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
5. Others
 Sof(F4A)=Sof(F5A)=Sof(F9A)=1-FVAR(1)
 Sof(F6A)=Sof(F7A)=Sof(F8A)=FVAR(1)
 Sof(C29A)=1-FVAR(2)
 Sof(C30A)=FVAR(2)
 Sof(H20A)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(C26)=Sof(H27A)=1-FVAR(3)
 Sof(H20)=Sof(H27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31)=Sof(C32)=Sof(C33)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C5S(H5SA,H5SB), C02S(H02A,H02B), C03S(H03A,H03B), C02S(H02A,H02B), C03S(H03A,
 H03B)
6.b Me refined with riding coordinates:
 C17A(H17A,H17B,H17C)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C20(H20), C20(H20A), C22(H22), C23(H23),
 C24(H24), C27(H27), C27(H27A), C29(H29), C30(H30), C31(H31), C34A(H34A),
 C34B(H34B), C36A(H36A), C36B(H36B), C42A(H42A), C42B(H42B), C44A(H44A),
 C44B(H44B), C51A(H51A), C51B(H51B), C53A(H53A), C53B(H53B), C2(H2), C3(H3),
 C4(H4), C4A(H4A), C4B(H4B), C6(H6), C6A(H6A), C6B(H6B), C8(H8), C9(H9),
 C10(H10), C12A(H12A), C12B(H12B), C13(H13), C14A(H14A), C14B(H14B), C21A(H21A),
  C21B(H21B), C23A(H23A), C23B(H23B)
6.d Idealised Me refined as rotating group:
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C39A(H39A,H39B,H39C), C39B(H39D,
 H39E,H39F), C46A(H46A,H46B,H46C), C46B(H46D,H46E,H46F), C47A(H47A,H47B,H47C),
 C47B(H47D,H47E,H47F), C48A(H48A,H48B,H48C), C48B(H48D,H48E,H48F), C55A(H55A,
 H55B,H55C), C55B(H55D,H55E,H55F), C56A(H56A,H56B,H56C), C56B(H56D,H56E,H56F),
 C57A(H57A,H57B,H57C), C57B(H57D,H57E,H57F), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,
 H1BC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C16A(H16A,H16B,H16C),
 C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C18A(H18A,H18B,H18C), C18B(H18D,
 H18E,H18F), C25A(H25A,H25B,H25C), C25B(H25D,H25E,H25F), C26A(H26A,H26B,H26C),
 C26B(H26D,H26E,H26F), C27A(H27B,H27C,H27D), C27B(H27E,H27F,H27G), C01S(H01A,
 H01B,H01C), C04S(H04A,H04B,H04C), C01S(H01A,H01B,H01C), C04S(H04A,H04B,H04C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.35494(2) 0.82230(3) 0.51358(2) 0.01844(12) Uani 1 1 d . . . . .
Zn1B Zn 0.26795(2) 0.61972(3) 0.29527(2) 0.02037(12) Uani 1 1 d . . . . .
Zn2A Zn 0.22770(2) 0.50081(3) 0.70179(2) 0.02233(13) Uani 1 1 d . . . . .
Zn2B Zn 0.12118(2) 0.32077(3) 0.48047(2) 0.01351(11) Uani 1 1 d . . . . .
S3A S 0.22309(4) 0.46125(7) 0.61612(3) 0.0244(3) Uani 1 1 d . . . . .
S3B S 0.03324(4) 0.40920(6) 0.42733(3) 0.0167(2) Uani 1 1 d . . . . .
S4A S 0.26227(5) 0.36160(8) 0.76286(4) 0.0396(3) Uani 1 1 d . . . . .
S4B S 0.10763(4) 0.13765(6) 0.46009(3) 0.0225(2) Uani 1 1 d . . . . .
F10A F 0.29854(12) 0.3970(3) 0.60769(12) 0.0579(11) Uani 1 1 d . . . . .
F11A F 0.24507(18) 0.3996(3) 0.55741(11) 0.0855(16) Uani 1 1 d . . . . .
F11B F 0.04657(11) 0.4268(2) 0.35836(8) 0.0363(7) Uani 1 1 d . . . . .
F12A F 0.24495(12) 0.3129(2) 0.60179(13) 0.0554(10) Uani 1 1 d . . . . .
F12B F 0.02188(11) 0.53275(18) 0.38154(9) 0.0374(8) Uani 1 1 d . . . . .
F13A F 0.31138(16) 0.3350(3) 0.71379(11) 0.0773(15) Uani 1 1 d . . . . .
F13B F 0.09177(10) 0.49700(19) 0.40158(9) 0.0346(7) Uani 1 1 d . . . . .
F14A F 0.32368(17) 0.2533(2) 0.76179(15) 0.0794(14) Uani 1 1 d . . . . .
F14B F 0.05199(12) 0.09769(19) 0.50251(9) 0.0424(8) Uani 1 1 d . . . . .
F15A F 0.34918(13) 0.3746(3) 0.76835(12) 0.0601(11) Uani 1 1 d . . . . .
F15B F 0.03023(13) 0.0637(2) 0.44355(11) 0.0526(10) Uani 1 1 d . . . . .
F16B F 0.02610(11) 0.1884(2) 0.46021(10) 0.0412(8) Uani 1 1 d . . . . .
O7A O 0.23611(12) 0.43755(19) 0.65624(9) 0.0251(7) Uani 1 1 d . . . . .
O7B O 0.06872(11) 0.34677(18) 0.43546(8) 0.0180(6) Uani 1 1 d . . . . .
O8A O 0.17688(13) 0.4469(2) 0.59900(11) 0.0366(9) Uani 1 1 d . . . . .
O8B O 0.03572(11) 0.46628(19) 0.45755(9) 0.0225(7) Uani 1 1 d . . . . .
O9A O 0.24118(15) 0.5375(2) 0.60838(10) 0.0393(10) Uani 1 1 d . . . . .
O9B O -0.01035(11) 0.37867(19) 0.40948(9) 0.0237(7) Uani 1 1 d . . . . .
O10A O 0.25695(13) 0.4443(2) 0.74794(9) 0.0305(8) Uani 1 1 d . . . . .
O10B O 0.12472(12) 0.20317(18) 0.48758(9) 0.0221(7) Uani 1 1 d . . . . .
O11A O 0.22906(18) 0.3080(3) 0.74317(19) 0.0729(16) Uani 1 1 d . . . . .
O11B O 0.13012(14) 0.06278(19) 0.47102(10) 0.0314(8) Uani 1 1 d . . . . .
O12A O 0.2725(2) 0.3618(3) 0.80399(14) 0.0702(16) Uani 1 1 d . . . . .
O12B O 0.10132(13) 0.1621(2) 0.42131(10) 0.0300(8) Uani 1 1 d . . . . .
N4A N 0.19713(15) 0.6027(2) 0.67638(10) 0.0254(9) Uani 1 1 d . . . . .
N4B N 0.14376(12) 0.4346(2) 0.49694(10) 0.0131(7) Uani 1 1 d . . . . .
N5A N 0.28321(15) 0.5864(2) 0.70637(10) 0.0267(9) Uani 1 1 d . . . . .
N5B N 0.09100(12) 0.3490(2) 0.52797(10) 0.0128(7) Uani 1 1 d . . . . .
N6A N 0.15571(15) 0.4840(2) 0.70029(11) 0.0252(9) Uani 1 1 d . . . . .
N6B N 0.17774(13) 0.3411(2) 0.45281(10) 0.0176(8) Uani 1 1 d . . . . .
C6DA C 0.12680(14) 0.7515(2) 0.50645(12) 0.0144(8) Uani 1 1 d . . . . .
C15 C 0.13386(14) 0.6882(2) 0.48078(12) 0.0142(8) Uani 1 1 d . . . . .
C16 C 0.12973(15) 0.7061(3) 0.44299(13) 0.0181(9) Uani 1 1 d . . . . .
H16 H 0.1346 0.6653 0.4266 0.022 Uiso 1 1 calc R . . . .
C17 C 0.11834(16) 0.7848(3) 0.42785(13) 0.0206(9) Uani 1 1 d . . . . .
H17 H 0.1172 0.7955 0.4023 0.025 Uiso 1 1 calc R . . . .
C18 C 0.10928(15) 0.8436(3) 0.45066(13) 0.0193(9) Uani 1 1 d . . . . .
H18 H 0.1008 0.8944 0.4404 0.023 Uiso 1 1 calc R . . . .
C19 C 0.11225(15) 0.8301(2) 0.49011(13) 0.0163(9) Uani 1 1 d . . . . .
C20 C 0.10210(17) 0.8906(3) 0.51332(13) 0.0245(10) Uani 1 1 d . . . . .
H20 H 0.0938 0.9412 0.5027 0.029 Uiso 0.706(6) 1 calc R . P A 1
H20A H 0.0843 0.9343 0.5027 0.029 Uiso 0.294(6) 1 calc R . P A 2
C21 C 0.1186(8) 0.8860(19) 0.5524(9) 0.0153(18) Uani 0.294(6) 1 d . . P A 2
C22 C 0.1142(7) 0.9524(12) 0.5753(6) 0.0247(17) Uani 0.294(6) 1 d . . P A 2
H22 H 0.1016 1.0003 0.5640 0.030 Uiso 0.294(6) 1 calc R . P A 2
C23 C 0.1280(7) 0.9473(10) 0.6133(5) 0.0299(17) Uani 0.294(6) 1 d . . P A 2
H23 H 0.1252 0.9914 0.6286 0.036 Uiso 0.294(6) 1 calc R . P A 2
C24 C 0.1469(7) 0.8739(11) 0.6300(5) 0.0281(17) Uani 0.294(6) 1 d . . P A 2
H24 H 0.1583 0.8711 0.6563 0.034 Uiso 0.294(6) 1 calc R . P A 2
C25 C 0.1487(7) 0.8075(12) 0.6082(6) 0.0167(15) Uani 0.294(6) 1 d . . P A 2
C26 C 0.1363(8) 0.8108(18) 0.5675(9) 0.0128(16) Uani 0.294(6) 1 d . . P A 2
C27 C 0.13413(15) 0.7425(2) 0.54590(12) 0.0168(9) Uani 1 1 d . . . . .
H27 H 0.1470 0.6947 0.5570 0.020 Uiso 0.706(6) 1 calc R . P A 1
H27A H 0.1374 0.6915 0.5571 0.020 Uiso 0.294(6) 1 calc R . P A 2
C28 C 0.1038(3) 0.8790(7) 0.5520(3) 0.0153(18) Uani 0.706(6) 1 d . . P A 1
C29 C 0.0914(3) 0.9410(4) 0.5757(2) 0.0247(17) Uani 0.706(6) 1 d . . P A 1
H29 H 0.0785 0.9889 0.5646 0.030 Uiso 0.706(6) 1 calc R . P A 1
C30 C 0.0982(3) 0.9305(4) 0.6140(2) 0.0299(17) Uani 0.706(6) 1 d . . P A 1
H30 H 0.0897 0.9709 0.6289 0.036 Uiso 0.706(6) 1 calc R . P A 1
C31 C 0.1180(3) 0.8588(4) 0.63131(19) 0.0281(17) Uani 0.706(6) 1 d . . P A 1
H31 H 0.1229 0.8530 0.6576 0.034 Uiso 0.706(6) 1 calc R . P A 1
C31A C 0.0784(2) 0.5354(4) 0.67181(16) 0.0405(14) Uani 1 1 d . . . . .
H31A H 0.0686 0.4872 0.6823 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.0657 0.5369 0.6448 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.0684 0.5820 0.6835 0.061 Uiso 1 1 calc GR . . . .
C31B C 0.07258(16) 0.4623(3) 0.56683(12) 0.0173(9) Uani 1 1 d . . . . .
H31D H 0.0458 0.4913 0.5545 0.026 Uiso 1 1 calc GR . . . .
H31E H 0.0939 0.4992 0.5819 0.026 Uiso 1 1 calc GR . . . .
H31F H 0.0649 0.4213 0.5831 0.026 Uiso 1 1 calc GR . . . .
C32 C 0.1304(3) 0.7974(4) 0.6104(2) 0.0167(15) Uani 0.706(6) 1 d . . P A 1
C32A C 0.12905(19) 0.5358(3) 0.67931(13) 0.0291(11) Uani 1 1 d . . . . .
C32B C 0.09294(14) 0.4241(2) 0.53758(11) 0.0122(8) Uani 1 1 d . . . . .
C33 C 0.1226(3) 0.8044(6) 0.5699(3) 0.0128(16) Uani 0.706(6) 1 d . . P A 1
C33A C 0.1521(2) 0.6029(3) 0.66380(13) 0.0297(12) Uani 1 1 d . . . . .
C33B C 0.11905(14) 0.4768(2) 0.51611(11) 0.0128(8) Uani 1 1 d . . . . .
C34A C 0.1308(2) 0.6650(3) 0.64022(13) 0.0340(13) Uani 1 1 d . . . . .
H34A H 0.0996 0.6649 0.6308 0.041 Uiso 1 1 calc R . . . .
C34B C 0.11717(14) 0.5611(2) 0.51470(11) 0.0132(8) Uani 1 1 d . . . . .
H34B H 0.1002 0.5900 0.5286 0.016 Uiso 1 1 calc R . . . .
C35A C 0.1568(2) 0.7266(3) 0.63120(13) 0.0336(14) Uani 1 1 d . . . . .
C35B C 0.14172(15) 0.6009(2) 0.49168(12) 0.0150(8) Uani 1 1 d . . . . .
C36A C 0.2030(2) 0.7248(3) 0.64425(13) 0.0326(13) Uani 1 1 d . . . . .
H36A H 0.2208 0.7657 0.6377 0.039 Uiso 1 1 calc R . . . .
C36B C 0.17052(15) 0.5552(2) 0.47469(12) 0.0150(8) Uani 1 1 d . . . . .
H36B H 0.1901 0.5807 0.4620 0.018 Uiso 1 1 calc R . . . .
C37A C 0.2232(2) 0.6605(3) 0.66768(13) 0.0284(12) Uani 1 1 d . . . . .
C37B C 0.16949(14) 0.4716(2) 0.47698(11) 0.0138(8) Uani 1 1 d . . . . .
C38A C 0.2725(2) 0.6517(3) 0.68670(13) 0.0289(12) Uani 1 1 d . . . . .
C38B C 0.19292(15) 0.4139(3) 0.45589(12) 0.0173(9) Uani 1 1 d . . . . .
C39A C 0.3040(2) 0.7163(4) 0.68245(18) 0.0456(15) Uani 1 1 d . . . . .
H39A H 0.3297 0.7153 0.7038 0.068 Uiso 1 1 calc GR . . . .
H39B H 0.2891 0.7677 0.6815 0.068 Uiso 1 1 calc GR . . . .
H39C H 0.3138 0.7083 0.6593 0.068 Uiso 1 1 calc GR . . . .
C39B C 0.23091(18) 0.4455(3) 0.44005(15) 0.0284(11) Uani 1 1 d . . . . .
H39D H 0.2191 0.4820 0.4195 0.043 Uiso 1 1 calc GR . . . .
H39E H 0.2457 0.4011 0.4308 0.043 Uiso 1 1 calc GR . . . .
H39F H 0.2522 0.4734 0.4597 0.043 Uiso 1 1 calc GR . . . .
C40A C 0.32930(19) 0.5717(3) 0.72676(14) 0.0294(11) Uani 1 1 d . . . . .
C40B C 0.19865(16) 0.2823(2) 0.43262(13) 0.0185(9) Uani 1 1 d . . . . .
C41A C 0.3402(2) 0.5835(3) 0.76656(14) 0.0302(12) Uani 1 1 d . . . . .
C41B C 0.17881(16) 0.2687(3) 0.39404(13) 0.0191(9) Uani 1 1 d . . . . .
C42A C 0.3840(2) 0.5660(3) 0.78649(14) 0.0332(12) Uani 1 1 d . . . . .
H42A H 0.3915 0.5741 0.8127 0.040 Uiso 1 1 calc R . . . .
C42B C 0.20018(18) 0.2133(3) 0.37455(15) 0.0255(11) Uani 1 1 d . . . . .
H42B H 0.1878 0.2037 0.3488 0.031 Uiso 1 1 calc R . . . .
C43A C 0.4175(2) 0.5368(4) 0.76903(16) 0.0390(14) Uani 1 1 d . . . . .
C43B C 0.23923(19) 0.1722(3) 0.39251(16) 0.0314(12) Uani 1 1 d . . . . .
C44A C 0.4052(2) 0.5269(4) 0.72957(16) 0.0395(14) Uani 1 1 d . . . . .
H44A H 0.4268 0.5083 0.7171 0.047 Uiso 1 1 calc R . . . .
C44B C 0.25720(19) 0.1868(3) 0.43097(17) 0.0323(12) Uani 1 1 d . . . . .
H44B H 0.2831 0.1591 0.4433 0.039 Uiso 1 1 calc R . . . .
C45A C 0.3616(2) 0.5441(3) 0.70798(15) 0.0352(13) Uani 1 1 d . . . . .
C45B C 0.23748(17) 0.2420(3) 0.45183(15) 0.0274(11) Uani 1 1 d . . . . .
C46A C 0.3516(2) 0.5332(5) 0.66534(17) 0.0512(17) Uani 1 1 d . . . . .
H46A H 0.3197 0.5250 0.6557 0.077 Uiso 1 1 calc GR . . . .
H46B H 0.3677 0.4870 0.6593 0.077 Uiso 1 1 calc GR . . . .
H46C H 0.3609 0.5806 0.6538 0.077 Uiso 1 1 calc GR . . . .
C46B C 0.2573(2) 0.2565(4) 0.49349(16) 0.0404(14) Uani 1 1 d . . . . .
H46D H 0.2820 0.2199 0.5024 0.061 Uiso 1 1 calc GR . . . .
H46E H 0.2345 0.2475 0.5075 0.061 Uiso 1 1 calc GR . . . .
H46F H 0.2680 0.3112 0.4972 0.061 Uiso 1 1 calc GR . . . .
C47A C 0.4648(2) 0.5202(5) 0.79144(19) 0.0546(18) Uani 1 1 d . . . . .
H47A H 0.4810 0.5703 0.7968 0.082 Uiso 1 1 calc GR . . . .
H47B H 0.4799 0.4859 0.7769 0.082 Uiso 1 1 calc GR . . . .
H47C H 0.4638 0.4939 0.8150 0.082 Uiso 1 1 calc GR . . . .
C47B C 0.2616(2) 0.1136(3) 0.37043(19) 0.0445(15) Uani 1 1 d . . . . .
H47D H 0.2390 0.0792 0.3551 0.067 Uiso 1 1 calc GR . . . .
H47E H 0.2831 0.0812 0.3879 0.067 Uiso 1 1 calc GR . . . .
H47F H 0.2767 0.1432 0.3542 0.067 Uiso 1 1 calc GR . . . .
C48A C 0.3056(2) 0.6157(3) 0.78658(15) 0.0356(13) Uani 1 1 d . . . . .
H48A H 0.2952 0.6676 0.7762 0.053 Uiso 1 1 calc GR . . . .
H48B H 0.3191 0.6210 0.8133 0.053 Uiso 1 1 calc GR . . . .
H48C H 0.2805 0.5790 0.7829 0.053 Uiso 1 1 calc GR . . . .
C48B C 0.13580(17) 0.3090(3) 0.37474(13) 0.0243(10) Uani 1 1 d . . . . .
H48D H 0.1116 0.2894 0.3853 0.036 Uiso 1 1 calc GR . . . .
H48E H 0.1292 0.2972 0.3479 0.036 Uiso 1 1 calc GR . . . .
H48F H 0.1388 0.3664 0.3785 0.036 Uiso 1 1 calc GR . . . .
C49A C 0.13592(17) 0.4239(3) 0.72038(13) 0.0240(10) Uani 1 1 d . . . . .
C49B C 0.07021(15) 0.2901(2) 0.54797(11) 0.0131(8) Uani 1 1 d . . . . .
C50A C 0.12471(19) 0.3477(3) 0.70412(15) 0.0299(11) Uani 1 1 d . . . . .
C50B C 0.02348(15) 0.2834(3) 0.54160(12) 0.0173(9) Uani 1 1 d . . . . .
C51A C 0.10484(19) 0.2932(3) 0.72465(16) 0.0334(12) Uani 1 1 d . . . . .
H51A H 0.0976 0.2418 0.7145 0.040 Uiso 1 1 calc R . . . .
C51B C 0.00592(16) 0.2232(3) 0.56133(13) 0.0216(10) Uani 1 1 d . . . . .
H51B H -0.0253 0.2190 0.5579 0.026 Uiso 1 1 calc R . . . .
C52A C 0.09532(19) 0.3113(3) 0.75928(16) 0.0343(12) Uani 1 1 d . . . . .
C52B C 0.03357(17) 0.1699(3) 0.58576(13) 0.0215(10) Uani 1 1 d . . . . .
C53A C 0.1076(2) 0.3868(4) 0.77476(15) 0.0362(13) Uani 1 1 d . . . . .
H53A H 0.1017 0.4000 0.7982 0.043 Uiso 1 1 calc R . . . .
C53B C 0.07988(16) 0.1777(2) 0.59101(12) 0.0181(9) Uani 1 1 d . . . . .
H53B H 0.0987 0.1422 0.6074 0.022 Uiso 1 1 calc R . . . .
C54A C 0.12867(19) 0.4439(3) 0.75611(14) 0.0316(12) Uani 1 1 d . . . . .
C54B C 0.09926(15) 0.2372(2) 0.57254(11) 0.0144(8) Uani 1 1 d . . . . .
C55A C 0.1425(3) 0.5260(4) 0.77361(18) 0.0540(18) Uani 1 1 d . . . . .
H55A H 0.1743 0.5341 0.7757 0.081 Uiso 1 1 calc GR . . . .
H55B H 0.1364 0.5286 0.7985 0.081 Uiso 1 1 calc GR . . . .
H55C H 0.1257 0.5674 0.7577 0.081 Uiso 1 1 calc GR . . . .
C55B C 0.14963(16) 0.2454(3) 0.57956(13) 0.0226(10) Uani 1 1 d . . . . .
H55D H 0.1592 0.2299 0.5570 0.034 Uiso 1 1 calc GR . . . .
H55E H 0.1638 0.2109 0.6003 0.034 Uiso 1 1 calc GR . . . .
H55F H 0.1581 0.3005 0.5858 0.034 Uiso 1 1 calc GR . . . .
C56A C 0.0718(2) 0.2522(4) 0.77975(19) 0.0484(16) Uani 1 1 d . . . . .
H56A H 0.0398 0.2545 0.7692 0.073 Uiso 1 1 calc GR . . . .
H56B H 0.0781 0.2657 0.8064 0.073 Uiso 1 1 calc GR . . . .
H56C H 0.0825 0.1985 0.7768 0.073 Uiso 1 1 calc GR . . . .
C56B C 0.01337(19) 0.1051(3) 0.60637(16) 0.0324(12) Uani 1 1 d . . . . .
H56D H 0.0176 0.0531 0.5959 0.049 Uiso 1 1 calc GR . . . .
H56E H -0.0184 0.1151 0.6033 0.049 Uiso 1 1 calc GR . . . .
H56F H 0.0281 0.1059 0.6330 0.049 Uiso 1 1 calc GR . . . .
C57A C 0.1349(2) 0.3262(4) 0.66672(16) 0.0430(15) Uani 1 1 d . . . . .
H57A H 0.1164 0.3583 0.6468 0.065 Uiso 1 1 calc GR . . . .
H57B H 0.1286 0.2699 0.6615 0.065 Uiso 1 1 calc GR . . . .
H57C H 0.1662 0.3367 0.6678 0.065 Uiso 1 1 calc GR . . . .
C57B C -0.00906(16) 0.3372(3) 0.51441(14) 0.0244(10) Uani 1 1 d . . . . .
H57D H 0.0039 0.3901 0.5142 0.037 Uiso 1 1 calc GR . . . .
H57E H -0.0369 0.3412 0.5225 0.037 Uiso 1 1 calc GR . . . .
H57F H -0.0149 0.3146 0.4892 0.037 Uiso 1 1 calc GR . . . .
C58A C 0.2552(2) 0.3886(4) 0.59476(17) 0.0390(14) Uani 1 1 d . . . . .
C58B C 0.0508(2) 0.1216(3) 0.46713(15) 0.0318(12) Uani 1 1 d . . . . .
C59A C 0.3150(2) 0.3298(4) 0.75092(18) 0.0483(16) Uani 1 1 d . . . . .
C59B C 0.04933(17) 0.4694(3) 0.39029(13) 0.0252(10) Uani 1 1 d . . . . .
Cl1S Cl 0.16778(8) 0.94455(11) 0.36290(7) 0.0720(6) Uani 1 1 d . . . . .
Cl2S Cl 0.07844(7) 1.00553(14) 0.35881(7) 0.0740(6) Uani 1 1 d . . . . .
S1A S 0.36146(5) 1.01328(8) 0.51023(4) 0.0366(3) Uani 1 1 d . . . . .
S1B S 0.23872(5) 0.76039(8) 0.23611(4) 0.0283(3) Uani 1 1 d . . . . .
S2A S 0.41889(7) 0.71742(12) 0.57724(5) 0.0603(5) Uani 1 1 d . . . . .
S2B S 0.26980(4) 0.66368(7) 0.37977(3) 0.0223(2) Uani 1 1 d . . . . .
F1A F 0.4549(2) 0.8064(4) 0.63620(14) 0.104(2) Uani 1 1 d . . . . .
F1B F 0.19448(10) 0.7344(2) 0.38425(10) 0.0433(8) Uani 1 1 d . . . . .
F2A F 0.4791(2) 0.6824(4) 0.63906(16) 0.138(3) Uani 1 1 d . . . . .
F2B F 0.24366(15) 0.7245(3) 0.43717(10) 0.0767(15) Uani 1 1 d . . . . .
F3A F 0.50156(17) 0.7692(3) 0.60314(15) 0.0887(17) Uani 1 1 d . . . . .
F3B F 0.25121(13) 0.8127(2) 0.39470(14) 0.0645(12) Uani 1 1 d . . . . .
F4A F 0.3770(4) 0.9912(5) 0.5834(2) 0.086(3) Uani 0.550(5) 1 d . . P B 1
F4B F 0.15044(12) 0.7492(2) 0.22528(11) 0.0531(10) Uani 1 1 d . . . . .
F5A F 0.3155(5) 1.0592(7) 0.5584(5) 0.095(3) Uani 0.550(5) 1 d . . P B 1
F5B F 0.17769(14) 0.8700(2) 0.23575(13) 0.0641(11) Uani 1 1 d . . . . .
F6A F 0.3892(4) 1.1097(5) 0.5670(3) 0.073(2) Uani 0.450(5) 1 d . . P B 1
F6B F 0.18494(14) 0.7844(3) 0.28164(10) 0.0598(11) Uani 1 1 d . . . . .
F7A F 0.3369(7) 1.0248(8) 0.5753(3) 0.086(3) Uani 0.450(5) 1 d . . P B 2
F8A F 0.2865(5) 1.0697(7) 0.5276(4) 0.095(3) Uani 0.450(5) 1 d . . P B 2
F9A F 0.3480(4) 1.1383(4) 0.5514(2) 0.073(2) Uani 0.550(5) 1 d . . P B 2
O1A O 0.33773(12) 0.93581(19) 0.50558(11) 0.0310(8) Uani 1 1 d . . . . .
O1B O 0.24140(12) 0.6752(2) 0.24816(10) 0.0301(8) Uani 1 1 d . . . . .
O2A O 0.4069(2) 1.0060(4) 0.5186(3) 0.117(3) Uani 1 1 d . . . . .
O2B O 0.23229(15) 0.7674(2) 0.19604(11) 0.0415(10) Uani 1 1 d . . . . .
O3A O 0.3444(2) 1.0689(3) 0.48160(17) 0.095(2) Uani 1 1 d . . . . .
O3B O 0.27186(15) 0.8104(2) 0.25958(13) 0.0460(11) Uani 1 1 d . . . . .
O4A O 0.40538(16) 0.8001(3) 0.56010(12) 0.0558(12) Uani 1 1 d . . . . .
O4B O 0.25792(11) 0.68615(19) 0.33925(9) 0.0242(7) Uani 1 1 d . . . . .
O5A O 0.3877(2) 0.6800(4) 0.59638(16) 0.088(2) Uani 1 1 d . . . . .
O5B O 0.31613(12) 0.6776(2) 0.39766(10) 0.0322(8) Uani 1 1 d . . . . .
O6A O 0.43782(19) 0.6634(3) 0.55432(15) 0.0676(15) Uani 1 1 d . . . . .
O6B O 0.25067(14) 0.5882(2) 0.38757(11) 0.0359(9) Uani 1 1 d . . . . .
N1A N 0.33806(13) 0.7049(2) 0.49884(11) 0.0182(8) Uani 1 1 d . . . . .
N1B N 0.29604(13) 0.5183(2) 0.32264(11) 0.0207(8) Uani 1 1 d . . . . .
N2A N 0.39279(12) 0.7934(2) 0.47131(10) 0.0178(8) Uani 1 1 d . . . . .
N2B N 0.21151(14) 0.5351(2) 0.28924(11) 0.0222(8) Uani 1 1 d . . . . .
N3A N 0.29864(14) 0.7978(2) 0.53942(12) 0.0250(9) Uani 1 1 d . . . . .
N3B N 0.34115(14) 0.6352(2) 0.30027(11) 0.0239(9) Uani 1 1 d . . . . .
C1 C 0.35249(17) 0.3268(3) 0.39564(14) 0.0258(11) Uani 1 1 d . . . . .
C1A C 0.25128(18) 0.6892(3) 0.55600(15) 0.0293(11) Uani 1 1 d . . . . .
H1AA H 0.2651 0.6567 0.5776 0.044 Uiso 1 1 calc GR . . . .
H1AB H 0.2311 0.6565 0.5375 0.044 Uiso 1 1 calc GR . . . .
H1AC H 0.2346 0.7325 0.5640 0.044 Uiso 1 1 calc GR . . . .
C1B C 0.41610(18) 0.5827(3) 0.33389(16) 0.0353(13) Uani 1 1 d . . . . .
H1BA H 0.4267 0.5338 0.3245 0.053 Uiso 1 1 calc GR . . . .
H1BB H 0.4262 0.5845 0.3612 0.053 Uiso 1 1 calc GR . . . .
H1BC H 0.4278 0.6285 0.3230 0.053 Uiso 1 1 calc GR . . . .
C2 C 0.3614(2) 0.2603(3) 0.37565(15) 0.0389(14) Uani 1 1 d . . . . .
H2 H 0.3548 0.2619 0.3491 0.047 Uiso 1 1 calc R . . . .
C2A C 0.28674(16) 0.7232(3) 0.53874(13) 0.0196(9) Uani 1 1 d . . . . .
C2B C 0.36534(18) 0.5844(3) 0.32289(14) 0.0266(11) Uani 1 1 d . . . . .
C3 C 0.3808(2) 0.1892(3) 0.39497(16) 0.0375(14) Uani 1 1 d . . . . .
H3 H 0.3867 0.1449 0.3810 0.045 Uiso 1 1 calc R . . . .
C3A C 0.31294(15) 0.6670(3) 0.51912(12) 0.0173(9) Uani 1 1 d . . . . .
C3B C 0.34033(17) 0.5185(3) 0.33796(13) 0.0225(10) Uani 1 1 d . . . . .
C4 C 0.39039(18) 0.1856(3) 0.43307(15) 0.0300(12) Uani 1 1 d . . . . .
H4 H 0.4024 0.1382 0.4453 0.036 Uiso 1 1 calc R . . . .
C4A C 0.31554(16) 0.5837(3) 0.52394(13) 0.0190(9) Uani 1 1 d . . . . .
H4A H 0.2973 0.5572 0.5374 0.023 Uiso 1 1 calc R . . . .
C4B C 0.36008(17) 0.4588(3) 0.36345(14) 0.0255(10) Uani 1 1 d . . . . .
H4B H 0.3910 0.4590 0.3742 0.031 Uiso 1 1 calc R . . . .
C5 C 0.38241(15) 0.2537(3) 0.45556(13) 0.0202(9) Uani 1 1 d . . . . .
C5A C 0.34618(16) 0.5404(3) 0.50811(13) 0.0223(10) Uani 1 1 d . . . . .
C5B C 0.33227(18) 0.3981(3) 0.37249(13) 0.0239(10) Uani 1 1 d . . . . .
C5S C 0.1353(2) 1.0174(4) 0.37966(19) 0.0460(16) Uani 1 1 d . . . . .
H5SA H 0.1401 1.0125 0.4071 0.055 Uiso 1 1 calc R . . . .
H5SB H 0.1449 1.0710 0.3740 0.055 Uiso 1 1 calc R . . . .
C6 C 0.39186(15) 0.2506(3) 0.49470(14) 0.0213(10) Uani 1 1 d . . . . .
H6 H 0.4036 0.2030 0.5068 0.026 Uiso 1 1 calc R . . . .
C6A C 0.36970(16) 0.5812(3) 0.48510(13) 0.0211(10) Uani 1 1 d . . . . .
H6A H 0.3881 0.5531 0.4722 0.025 Uiso 1 1 calc R . . . .
C6B C 0.28626(17) 0.4000(2) 0.35631(12) 0.0194(9) Uani 1 1 d . . . . .
H6B H 0.2673 0.3605 0.3624 0.023 Uiso 1 1 calc R . . . .
C7 C 0.38452(15) 0.3154(3) 0.51669(14) 0.0205(9) Uani 1 1 d . . . . .
C7A C 0.36529(15) 0.6644(3) 0.48176(12) 0.0173(9) Uani 1 1 d . . . . .
C7B C 0.26864(16) 0.4618(3) 0.33081(12) 0.0175(9) Uani 1 1 d . . . . .
C8 C 0.39364(17) 0.3099(3) 0.55699(14) 0.0260(11) Uani 1 1 d . . . . .
H8 H 0.4054 0.2621 0.5688 0.031 Uiso 1 1 calc R . . . .
C8A C 0.39341(15) 0.7183(3) 0.46293(12) 0.0180(9) Uani 1 1 d . . . . .
C8B C 0.22075(16) 0.4709(3) 0.30929(12) 0.0187(9) Uani 1 1 d . . . . .
C9 C 0.38562(19) 0.3726(3) 0.57869(15) 0.0314(12) Uani 1 1 d . . . . .
H9 H 0.3914 0.3672 0.6051 0.038 Uiso 1 1 calc R . . . .
C9A C 0.41986(17) 0.6808(3) 0.43764(14) 0.0248(10) Uani 1 1 d . . . . .
H9AA H 0.4302 0.7222 0.4231 0.037 Uiso 1 1 calc GR . . . .
H9AB H 0.4010 0.6433 0.4207 0.037 Uiso 1 1 calc GR . . . .
H9AC H 0.4454 0.6527 0.4529 0.037 Uiso 1 1 calc GR . . . .
C9B C 0.18814(19) 0.4055(3) 0.31212(15) 0.0305(11) Uani 1 1 d . . . . .
H9BA H 0.1866 0.3993 0.3382 0.046 Uiso 1 1 calc GR . . . .
H9BB H 0.1980 0.3557 0.3031 0.046 Uiso 1 1 calc GR . . . .
H9BC H 0.1588 0.4194 0.2969 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.36833(17) 0.4467(3) 0.56112(14) 0.0256(10) Uani 1 1 d . . . . .
H10 H 0.3633 0.4896 0.5763 0.031 Uiso 1 1 calc R . . . .
C10A C 0.27544(19) 0.8574(3) 0.55720(18) 0.0359(14) Uani 1 1 d . . . . .
C10B C 0.16567(18) 0.5498(3) 0.26671(14) 0.0279(11) Uani 1 1 d . . . . .
C11 C 0.35885(16) 0.4564(3) 0.52208(13) 0.0198(9) Uani 1 1 d . . . . .
C11A C 0.2394(2) 0.8980(4) 0.5353(2) 0.0488(18) Uani 1 1 d . . . . .
C11B C 0.1575(2) 0.5366(3) 0.22738(15) 0.0348(13) Uani 1 1 d . . . . .
C12 C 0.36638(16) 0.3902(3) 0.49796(13) 0.0199(9) Uani 1 1 d . . . . .
C12A C 0.2179(3) 0.9560(5) 0.5538(3) 0.084(3) Uani 1 1 d . . . . .
H12A H 0.1938 0.9858 0.5397 0.100 Uiso 1 1 calc R . . . .
C12B C 0.1132(2) 0.5556(4) 0.20606(18) 0.0514(19) Uani 1 1 d . . . . .
H12B H 0.1064 0.5476 0.1798 0.062 Uiso 1 1 calc R . . . .
C13 C 0.35555(15) 0.3922(3) 0.45811(13) 0.0187(9) Uani 1 1 d . . . . .
H13 H 0.3429 0.4390 0.4458 0.022 Uiso 1 1 calc R . . . .
C13A C 0.2326(3) 0.9690(5) 0.5930(3) 0.088(3) Uani 1 1 d . . . . .
C13B C 0.0799(2) 0.5853(4) 0.2224(2) 0.0571(19) Uani 1 1 d . . . . .
C14 C 0.36307(16) 0.3265(3) 0.43629(13) 0.0206(9) Uani 1 1 d . . . . .
C14A C 0.2697(3) 0.9319(5) 0.6127(3) 0.076(3) Uani 1 1 d . . . . .
H14A H 0.2807 0.9450 0.6383 0.091 Uiso 1 1 calc R . . . .
C14B C 0.0900(2) 0.5975(4) 0.2607(2) 0.0510(17) Uani 1 1 d . . . . .
H14B H 0.0678 0.6183 0.2718 0.061 Uiso 1 1 calc R . . . .
C15A C 0.2926(3) 0.8741(4) 0.5961(2) 0.053(2) Uani 1 1 d . . . . .
C15B C 0.13253(19) 0.5800(3) 0.28392(17) 0.0366(13) Uani 1 1 d . . . . .
C16A C 0.3358(3) 0.8373(4) 0.61872(18) 0.063(2) Uani 1 1 d . . . . .
H16A H 0.3342 0.7795 0.6161 0.095 Uiso 1 1 calc GR . . . .
H16B H 0.3398 0.8516 0.6451 0.095 Uiso 1 1 calc GR . . . .
H16C H 0.3608 0.8574 0.6094 0.095 Uiso 1 1 calc GR . . . .
C16B C 0.1417(2) 0.5933(4) 0.32620(19) 0.0481(16) Uani 1 1 d . . . . .
H16D H 0.1424 0.5421 0.3389 0.072 Uiso 1 1 calc GR . . . .
H16E H 0.1183 0.6264 0.3320 0.072 Uiso 1 1 calc GR . . . .
H16F H 0.1704 0.6198 0.3348 0.072 Uiso 1 1 calc GR . . . .
C17A C 0.2082(4) 1.0326(7) 0.6133(4) 0.144(6) Uani 1 1 d . . . . .
H17A H 0.1822 1.0536 0.5954 0.217 Uiso 1 1 calc R . . . .
H17B H 0.1987 1.0071 0.6341 0.217 Uiso 1 1 calc R . . . .
H17C H 0.2286 1.0760 0.6230 0.217 Uiso 1 1 calc R . . . .
C17B C 0.0333(3) 0.6061(6) 0.1985(3) 0.097(4) Uani 1 1 d . . . . .
H17D H 0.0183 0.5575 0.1877 0.146 Uiso 1 1 calc GR . . . .
H17E H 0.0362 0.6422 0.1783 0.146 Uiso 1 1 calc GR . . . .
H17F H 0.0159 0.6316 0.2142 0.146 Uiso 1 1 calc GR . . . .
C18A C 0.2241(2) 0.8826(4) 0.4930(2) 0.056(2) Uani 1 1 d . . . . .
H18A H 0.2493 0.8886 0.4814 0.085 Uiso 1 1 calc GR . . . .
H18B H 0.2009 0.9208 0.4819 0.085 Uiso 1 1 calc GR . . . .
H18C H 0.2122 0.8287 0.4887 0.085 Uiso 1 1 calc GR . . . .
C18B C 0.1933(2) 0.5032(4) 0.20947(15) 0.0460(17) Uani 1 1 d . . . . .
H18D H 0.2197 0.5371 0.2158 0.069 Uiso 1 1 calc GR . . . .
H18E H 0.1822 0.5017 0.1823 0.069 Uiso 1 1 calc GR . . . .
H18F H 0.2010 0.4495 0.2188 0.069 Uiso 1 1 calc GR . . . .
C19A C 0.41843(15) 0.8526(3) 0.45611(13) 0.0199(9) Uani 1 1 d . . . . .
C19B C 0.36426(17) 0.6943(3) 0.28176(14) 0.0256(10) Uani 1 1 d . . . . .
C20A C 0.46449(16) 0.8603(3) 0.47140(14) 0.0259(10) Uani 1 1 d . . . . .
C20B C 0.37435(17) 0.7707(3) 0.29820(14) 0.0265(11) Uani 1 1 d . . . . .
C21A C 0.48710(18) 0.9212(3) 0.45756(16) 0.0325(12) Uani 1 1 d . . . . .
H21A H 0.5180 0.9270 0.4676 0.039 Uiso 1 1 calc R . . . .
C21B C 0.39847(17) 0.8242(3) 0.28016(15) 0.0286(11) Uani 1 1 d . . . . .
H21B H 0.4061 0.8750 0.2907 0.034 Uiso 1 1 calc R . . . .
C22A C 0.46545(19) 0.9749(3) 0.42906(17) 0.0334(13) Uani 1 1 d . . . . .
C22B C 0.41124(18) 0.8033(3) 0.24714(15) 0.0304(12) Uani 1 1 d . . . . .
C23A C 0.41943(18) 0.9653(3) 0.41479(15) 0.0292(11) Uani 1 1 d . . . . .
H23A H 0.4045 1.0001 0.3957 0.035 Uiso 1 1 calc R . . . .
C23B C 0.39974(19) 0.7275(3) 0.23110(15) 0.0332(12) Uani 1 1 d . . . . .
H23B H 0.4085 0.7132 0.2089 0.040 Uiso 1 1 calc R . . . .
C24A C 0.39458(16) 0.9052(3) 0.42798(13) 0.0213(10) Uani 1 1 d . . . . .
C24B C 0.37523(19) 0.6721(3) 0.24777(15) 0.0319(12) Uani 1 1 d . . . . .
C25A C 0.34416(17) 0.8973(3) 0.41274(14) 0.0255(10) Uani 1 1 d . . . . .
H25A H 0.3368 0.8422 0.4055 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.3346 0.9317 0.3909 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.3289 0.9129 0.4321 0.038 Uiso 1 1 calc GR . . . .
C25B C 0.3628(2) 0.5903(3) 0.23043(17) 0.0431(15) Uani 1 1 d . . . . .
H25D H 0.3809 0.5497 0.2459 0.065 Uiso 1 1 calc GR . . . .
H25E H 0.3682 0.5890 0.2052 0.065 Uiso 1 1 calc GR . . . .
H25F H 0.3314 0.5800 0.2290 0.065 Uiso 1 1 calc GR . . . .
C26A C 0.4910(2) 1.0403(4) 0.4143(2) 0.0540(19) Uani 1 1 d . . . . .
H26A H 0.4960 1.0246 0.3900 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.5196 1.0487 0.4320 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.4738 1.0895 0.4116 0.081 Uiso 1 1 calc GR . . . .
C26B C 0.4393(2) 0.8611(4) 0.22919(18) 0.0414(14) Uani 1 1 d . . . . .
H26D H 0.4361 0.9151 0.2380 0.062 Uiso 1 1 calc GR . . . .
H26E H 0.4289 0.8593 0.2019 0.062 Uiso 1 1 calc GR . . . .
H26F H 0.4705 0.8454 0.2363 0.062 Uiso 1 1 calc GR . . . .
C27A C 0.48993(18) 0.8040(4) 0.50223(17) 0.0393(14) Uani 1 1 d . . . . .
H27B H 0.4703 0.7874 0.5182 0.059 Uiso 1 1 calc GR . . . .
H27C H 0.5157 0.8317 0.5174 0.059 Uiso 1 1 calc GR . . . .
H27D H 0.4999 0.7573 0.4906 0.059 Uiso 1 1 calc GR . . . .
C27B C 0.36116(19) 0.7942(3) 0.33407(15) 0.0308(11) Uani 1 1 d . . . . .
H27E H 0.3728 0.8471 0.3418 0.046 Uiso 1 1 calc GR . . . .
H27F H 0.3734 0.7558 0.3538 0.046 Uiso 1 1 calc GR . . . .
H27G H 0.3288 0.7947 0.3297 0.046 Uiso 1 1 calc GR . . . .
C28A C 0.4617(4) 0.7478(5) 0.6153(2) 0.077(3) Uani 1 1 d . . . . .
C28B C 0.1854(2) 0.7918(4) 0.24585(17) 0.0397(14) Uani 1 1 d . . . . .
C29A C 0.3627(5) 1.0459(7) 0.5572(4) 0.048(3) Uani 0.504(13) 1 d . . P B 1
C29B C 0.23803(18) 0.7385(4) 0.39999(16) 0.0332(12) Uani 1 1 d . . . . .
C30A C 0.3304(6) 1.0660(8) 0.5444(5) 0.048(3) Uani 0.496(13) 1 d . . P B 2
O01S_14 O 0.56561(17) 0.7959(3) 0.36082(14) 0.0577(13) Uani 1 1 d . . . . .
C01S_14 C 0.4927(2) 0.7878(5) 0.37567(18) 0.0514(18) Uani 1 1 d . . . . .
H01A_14 H 0.4889 0.7364 0.3629 0.077 Uiso 1 1 calc GR . . . .
H01B_14 H 0.4639 0.8144 0.3718 0.077 Uiso 1 1 calc GR . . . .
H01C_14 H 0.5049 0.7798 0.4025 0.077 Uiso 1 1 calc GR . . . .
C02S_14 C 0.5247(3) 0.8397(5) 0.3596(3) 0.077(3) Uani 1 1 d . . . . .
H02A_14 H 0.5107 0.8543 0.3334 0.092 Uiso 1 1 calc R . . . .
H02B_14 H 0.5315 0.8890 0.3744 0.092 Uiso 1 1 calc R . . . .
C03S_14 C 0.5963(3) 0.8387(6) 0.3435(3) 0.079(3) Uani 1 1 d . . . . .
H03A_14 H 0.6019 0.8920 0.3549 0.094 Uiso 1 1 calc R . . . .
H03B_14 H 0.5830 0.8455 0.3165 0.094 Uiso 1 1 calc R . . . .
C04S_14 C 0.6409(3) 0.7927(6) 0.3490(3) 0.096(4) Uani 1 1 d . . . . .
H04A_14 H 0.6353 0.7403 0.3373 0.143 Uiso 1 1 calc GR . . . .
H04B_14 H 0.6541 0.7864 0.3757 0.143 Uiso 1 1 calc GR . . . .
H04C_14 H 0.6612 0.8223 0.3373 0.143 Uiso 1 1 calc GR . . . .
O01S_10 O 0.03582(18) 0.7933(3) 0.28360(14) 0.0661(14) Uani 1 1 d D U . . .
C01S_10 C 0.0504(3) 0.8585(7) 0.2287(3) 0.094(3) Uani 1 1 d D U . . .
H01A_10 H 0.0480 0.8078 0.2154 0.141 Uiso 1 1 calc GR . . . .
H01B_10 H 0.0716 0.8927 0.2202 0.141 Uiso 1 1 calc GR . . . .
H01C_10 H 0.0214 0.8844 0.2236 0.141 Uiso 1 1 calc GR . . . .
C02S_10 C 0.0663(3) 0.8440(6) 0.2701(2) 0.073(2) Uani 1 1 d D U . . .
H02A_10 H 0.0959 0.8189 0.2752 0.088 Uiso 1 1 calc R . . . .
H02B_10 H 0.0691 0.8953 0.2835 0.088 Uiso 1 1 calc R . . . .
C03S_10 C 0.0491(3) 0.7775(4) 0.3221(2) 0.0609(18) Uani 1 1 d D U . . .
H03A_10 H 0.0501 0.8276 0.3362 0.073 Uiso 1 1 calc R . . . .
H03B_10 H 0.0793 0.7545 0.3279 0.073 Uiso 1 1 calc R . . . .
C04S_10 C 0.0175(4) 0.7203(5) 0.3341(2) 0.084(3) Uani 1 1 d D U . . .
H04A_10 H 0.0151 0.6719 0.3191 0.127 Uiso 1 1 calc GR . . . .
H04B_10 H -0.0118 0.7450 0.3305 0.127 Uiso 1 1 calc GR . . . .
H04C_10 H 0.0286 0.7072 0.3606 0.127 Uiso 1 1 calc GR . . . .


_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
Zn1A O1A 1.951(3) . ?
Zn1A O4A 2.024(4) . ?
Zn1A N1A 2.046(4) . ?
Zn1A N2A 2.167(4) . ?
Zn1A N3A 2.170(4) . ?
Zn1B O1B 1.933(3) . ?
Zn1B O4B 2.010(3) . ?
Zn1B N1B 2.029(4) . ?
Zn1B N2B 2.184(4) . ?
Zn1B N3B 2.205(4) . ?
Zn2A O7A 2.014(3) . ?
Zn2A O10A 1.934(3) . ?
Zn2A N4A 2.035(4) . ?
Zn2A N5A 2.179(4) . ?
Zn2A N6A 2.194(5) . ?
Zn2B O7B 2.037(3) . ?
Zn2B O10B 1.961(3) . ?
Zn2B N4B 2.044(3) . ?
Zn2B N5B 2.175(3) . ?
Zn2B N6B 2.206(4) . ?
S3A O7A 1.461(3) . ?
S3A O8A 1.416(4) . ?
S3A O9A 1.428(4) . ?
S3A C58A 1.828(6) . ?
S3B O7B 1.472(3) . ?
S3B O8B 1.430(3) . ?
S3B O9B 1.423(3) . ?
S3B C59B 1.823(5) . ?
S4A O10A 1.464(3) . ?
S4A O11A 1.404(5) . ?
S4A O12A 1.443(5) . ?
S4A C59A 1.832(7) . ?
S4B O10B 1.478(3) . ?
S4B O11B 1.424(3) . ?
S4B O12B 1.425(4) . ?
S4B C58B 1.822(6) . ?
F10A C58A 1.299(7) . ?
F11A C58A 1.322(7) . ?
F11B C59B 1.336(6) . ?
F12A C58A 1.327(7) . ?
F12B C59B 1.330(5) . ?
F13A C59A 1.320(7) . ?
F13B C59B 1.339(6) . ?
F14A C59A 1.331(7) . ?
F14B C58B 1.329(6) . ?
F15A C59A 1.311(8) . ?
F15B C58B 1.335(6) . ?
F16B C58B 1.326(6) . ?
N4A C33A 1.337(7) . ?
N4A C37A 1.325(7) . ?
N4B C33B 1.332(5) . ?
N4B C37B 1.330(5) . ?
N5A C38A 1.292(6) . ?
N5A C40A 1.442(7) . ?
N5B C32B 1.287(5) . ?
N5B C49B 1.443(5) . ?
N6A C32A 1.295(6) . ?
N6A C49A 1.442(6) . ?
N6B C38B 1.285(6) . ?
N6B C40B 1.448(5) . ?
C6DA C15 1.446(6) . ?
C6DA C19 1.453(5) . ?
C6DA C27 1.395(6) . ?
C15 C16 1.371(6) . ?
C15 C35B 1.500(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.421(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.343(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.422(6) . ?
C19 C20 1.385(6) . ?
C20 H20 0.9300 . ?
C20 H20A 0.9300 . ?
C20 C21 1.38(3) . ?
C20 C28 1.398(12) . ?
C21 C22 1.40(4) . ?
C21 C26 1.41(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.34(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.41(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.36(3) . ?
C25 C26 1.43(4) . ?
C25 C35A 1.56(2) . ?
C26 C27 1.37(3) . ?
C27 H27 0.9300 . ?
C27 H27A 0.9300 . ?
C27 C33 1.437(11) . ?
C28 C29 1.441(13) . ?
C28 C33 1.446(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.360(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.408(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(10) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31A C32A 1.500(8) . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C31B C32B 1.483(6) . ?
C32 C33 1.426(12) . ?
C32 C35A 1.515(9) . ?
C32A C33A 1.490(8) . ?
C32B C33B 1.509(6) . ?
C33A C34A 1.393(7) . ?
C33B C34B 1.395(6) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.373(8) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.404(6) . ?
C35A C36A 1.374(9) . ?
C35B C36B 1.401(6) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.406(7) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.385(6) . ?
C37A C38A 1.502(8) . ?
C37B C38B 1.500(6) . ?
C38A C39A 1.467(8) . ?
C38B C39B 1.497(6) . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C40A C41A 1.409(7) . ?
C40A C45A 1.395(8) . ?
C40B C41B 1.399(7) . ?
C40B C45B 1.390(7) . ?
C41A C42A 1.386(8) . ?
C41A C48A 1.505(8) . ?
C41B C42B 1.403(6) . ?
C41B C48B 1.487(7) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.403(8) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.389(8) . ?
C43A C44A 1.394(8) . ?
C43A C47A 1.501(8) . ?
C43B C44B 1.388(8) . ?
C43B C47B 1.512(7) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.400(8) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.404(7) . ?
C45A C46A 1.507(8) . ?
C45B C46B 1.501(8) . ?
C46A H46A 0.9600 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C46B H46D 0.9600 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49A C50A 1.397(7) . ?
C49A C54A 1.397(7) . ?
C49B C50B 1.389(6) . ?
C49B C54B 1.401(6) . ?
C50A C51A 1.391(8) . ?
C50A C57A 1.496(7) . ?
C50B C51B 1.400(6) . ?
C50B C57B 1.509(6) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.379(8) . ?
C51B H51B 0.9300 . ?
C51B C52B 1.383(7) . ?
C52A C53A 1.383(8) . ?
C52A C56A 1.503(8) . ?
C52B C53B 1.382(7) . ?
C52B C56B 1.514(6) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.397(8) . ?
C53B H53B 0.9300 . ?
C53B C54B 1.393(6) . ?
C54A C55A 1.515(8) . ?
C54B C55B 1.499(6) . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
C56B H56D 0.9600 . ?
C56B H56E 0.9600 . ?
C56B H56F 0.9600 . ?
C57A H57A 0.9600 . ?
C57A H57B 0.9600 . ?
C57A H57C 0.9600 . ?
C57B H57D 0.9600 . ?
C57B H57E 0.9600 . ?
C57B H57F 0.9600 . ?
Cl1S C5S 1.753(6) . ?
Cl2S C5S 1.726(7) . ?
S1A O1A 1.460(3) . ?
S1A O2A 1.348(7) . ?
S1A O3A 1.390(5) . ?
S1A C29A 1.769(14) . ?
S1A C30A 1.926(16) . ?
S1B O1B 1.470(4) . ?
S1B O2B 1.417(4) . ?
S1B O3B 1.420(4) . ?
S1B C28B 1.813(6) . ?
S2A O4A 1.517(5) . ?
S2A O5A 1.436(6) . ?
S2A O6A 1.427(6) . ?
S2A C28A 1.730(8) . ?
S2B O4B 1.469(3) . ?
S2B O5B 1.424(4) . ?
S2B O6B 1.432(4) . ?
S2B C29B 1.823(5) . ?
F1A C28A 1.275(10) . ?
F1B C29B 1.314(6) . ?
F2A C28A 1.404(10) . ?
F2B C29B 1.332(7) . ?
F3A C28A 1.425(11) . ?
F3B C29B 1.318(7) . ?
F4A C29A 1.306(18) . ?
F4B C28B 1.344(7) . ?
F5A C29A 1.46(2) . ?
F5B C28B 1.349(7) . ?
F6A C29A 1.324(14) . ?
F6B C28B 1.300(7) . ?
F7A C30A 1.28(2) . ?
F8A C30A 1.33(2) . ?
F9A C30A 1.309(13) . ?
N1A C3A 1.331(6) . ?
N1A C7A 1.323(6) . ?
N1B C3B 1.330(6) . ?
N1B C7B 1.330(6) . ?
N2A C8A 1.280(6) . ?
N2A C19A 1.437(6) . ?
N2B C8B 1.279(6) . ?
N2B C10B 1.460(6) . ?
N3A C2A 1.283(6) . ?
N3A C10A 1.447(6) . ?
N3B C2B 1.277(6) . ?
N3B C19B 1.454(6) . ?
C1 C2 1.376(7) . ?
C1 C5B 1.492(6) . ?
C1 C14 1.425(7) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C2A 1.477(6) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B C2B 1.501(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.422(7) . ?
C2A C3A 1.505(6) . ?
C2B C3B 1.502(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.338(7) . ?
C3A C4A 1.387(6) . ?
C3B C4B 1.386(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.442(7) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.399(7) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.398(7) . ?
C5 C6 1.374(7) . ?
C5 C14 1.444(6) . ?
C5A C6A 1.390(7) . ?
C5A C11 1.496(6) . ?
C5B C6B 1.384(7) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.383(7) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.385(6) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.395(6) . ?
C7 C8 1.417(7) . ?
C7 C12 1.454(6) . ?
C7A C8A 1.502(6) . ?
C7B C8B 1.488(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(7) . ?
C8A C9A 1.485(6) . ?
C8B C9B 1.486(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.421(7) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.379(7) . ?
C10A C11A 1.367(9) . ?
C10A C15A 1.403(9) . ?
C10B C11B 1.398(7) . ?
C10B C15B 1.394(8) . ?
C11 C12 1.450(6) . ?
C11A C12A 1.413(9) . ?
C11A C18A 1.508(10) . ?
C11B C12B 1.421(8) . ?
C11B C18B 1.495(9) . ?
C12 C13 1.397(6) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.398(14) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.378(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(6) . ?
C13A C14A 1.332(14) . ?
C13A C17A 1.566(10) . ?
C13B C14B 1.355(10) . ?
C13B C17B 1.516(10) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.397(9) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.396(8) . ?
C15A C16A 1.502(11) . ?
C15B C16B 1.500(9) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19A C20A 1.386(7) . ?
C19A C24A 1.402(6) . ?
C19B C20B 1.398(7) . ?
C19B C24B 1.393(7) . ?
C20A C21A 1.377(7) . ?
C20A C27A 1.516(8) . ?
C20B C21B 1.402(7) . ?
C20B C27B 1.493(7) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.400(8) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.380(7) . ?
C22A C23A 1.382(8) . ?
C22A C26A 1.499(7) . ?
C22B C23B 1.390(8) . ?
C22B C26B 1.522(7) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.398(6) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.401(8) . ?
C24A C25A 1.508(7) . ?
C24B C25B 1.500(8) . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C27A H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C27B H27G 0.9600 . ?
O01S_14 C02S_14 1.430(9) . ?
O01S_14 C03S_14 1.426(9) . ?
C01S_14 H01A_14 0.9600 . ?
C01S_14 H01B_14 0.9600 . ?
C01S_14 H01C_14 0.9600 . ?
C01S_14 C02S_14 1.512(11) . ?
C02S_14 H02A_14 0.9700 . ?
C02S_14 H02B_14 0.9700 . ?
C03S_14 H03A_14 0.9700 . ?
C03S_14 H03B_14 0.9700 . ?
C03S_14 C04S_14 1.527(12) . ?
C04S_14 H04A_14 0.9600 . ?
C04S_14 H04B_14 0.9600 . ?
C04S_14 H04C_14 0.9600 . ?
O01S_10 C02S_10 1.418(9) . ?
O01S_10 C03S_10 1.376(8) . ?
C01S_10 H01A_10 0.9600 . ?
C01S_10 H01B_10 0.9600 . ?
C01S_10 H01C_10 0.9600 . ?
C01S_10 C02S_10 1.476(11) . ?
C02S_10 H02A_10 0.9700 . ?
C02S_10 H02B_10 0.9700 . ?
C03S_10 H03A_10 0.9700 . ?
C03S_10 H03B_10 0.9700 . ?
C03S_10 C04S_10 1.484(11) . ?
C04S_10 H04A_10 0.9600 . ?
C04S_10 H04B_10 0.9600 . ?
C04S_10 H04C_10 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Zn1A O4A 114.93(19) . . ?
O1A Zn1A N1A 146.28(15) . . ?
O1A Zn1A N2A 106.03(15) . . ?
O1A Zn1A N3A 91.82(15) . . ?
O4A Zn1A N1A 97.98(18) . . ?
O4A Zn1A N2A 96.85(17) . . ?
O4A Zn1A N3A 97.51(18) . . ?
N1A Zn1A N2A 75.56(14) . . ?
N1A Zn1A N3A 76.08(14) . . ?
N2A Zn1A N3A 149.66(14) . . ?
O1B Zn1B O4B 108.95(14) . . ?
O1B Zn1B N1B 149.44(15) . . ?
O1B Zn1B N2B 93.43(15) . . ?
O1B Zn1B N3B 102.84(15) . . ?
O4B Zn1B N1B 101.05(14) . . ?
O4B Zn1B N2B 99.64(14) . . ?
O4B Zn1B N3B 102.04(14) . . ?
N1B Zn1B N2B 75.58(15) . . ?
N1B Zn1B N3B 75.80(15) . . ?
N2B Zn1B N3B 146.80(15) . . ?
O7A Zn2A N4A 101.21(14) . . ?
O7A Zn2A N5A 98.93(15) . . ?
O7A Zn2A N6A 103.33(14) . . ?
O10A Zn2A O7A 109.30(15) . . ?
O10A Zn2A N4A 148.95(15) . . ?
O10A Zn2A N5A 93.26(15) . . ?
O10A Zn2A N6A 102.40(15) . . ?
N4A Zn2A N5A 76.14(17) . . ?
N4A Zn2A N6A 75.29(17) . . ?
N5A Zn2A N6A 146.56(15) . . ?
O7B Zn2B N4B 100.61(13) . . ?
O7B Zn2B N5B 100.73(12) . . ?
O7B Zn2B N6B 98.93(13) . . ?
O10B Zn2B O7B 108.80(13) . . ?
O10B Zn2B N4B 150.57(14) . . ?
O10B Zn2B N5B 97.48(13) . . ?
O10B Zn2B N6B 100.70(13) . . ?
N4B Zn2B N5B 75.41(13) . . ?
N4B Zn2B N6B 75.33(13) . . ?
N5B Zn2B N6B 147.19(13) . . ?
O7A S3A C58A 101.2(2) . . ?
O8A S3A O7A 113.4(2) . . ?
O8A S3A O9A 116.8(2) . . ?
O8A S3A C58A 106.2(2) . . ?
O9A S3A O7A 113.7(2) . . ?
O9A S3A C58A 103.3(3) . . ?
O7B S3B C59B 102.7(2) . . ?
O8B S3B O7B 113.93(19) . . ?
O8B S3B C59B 102.9(2) . . ?
O9B S3B O7B 113.74(19) . . ?
O9B S3B O8B 117.1(2) . . ?
O9B S3B C59B 104.1(2) . . ?
O10A S4A C59A 102.1(3) . . ?
O11A S4A O10A 113.5(3) . . ?
O11A S4A O12A 118.5(4) . . ?
O11A S4A C59A 105.4(3) . . ?
O12A S4A O10A 110.8(3) . . ?
O12A S4A C59A 104.6(3) . . ?
O10B S4B C58B 102.1(2) . . ?
O11B S4B O10B 112.4(2) . . ?
O11B S4B O12B 117.6(2) . . ?
O11B S4B C58B 104.1(2) . . ?
O12B S4B O10B 113.30(19) . . ?
O12B S4B C58B 105.3(2) . . ?
S3A O7A Zn2A 127.7(2) . . ?
S3B O7B Zn2B 135.00(19) . . ?
S4A O10A Zn2A 139.1(2) . . ?
S4B O10B Zn2B 129.7(2) . . ?
C33A N4A Zn2A 118.5(3) . . ?
C37A N4A Zn2A 117.9(4) . . ?
C37A N4A C33A 122.6(4) . . ?
C33B N4B Zn2B 116.2(3) . . ?
C37B N4B Zn2B 117.8(3) . . ?
C37B N4B C33B 121.0(4) . . ?
C38A N5A Zn2A 114.2(4) . . ?
C38A N5A C40A 120.8(5) . . ?
C40A N5A Zn2A 124.9(3) . . ?
C32B N5B Zn2B 114.7(3) . . ?
C32B N5B C49B 121.0(3) . . ?
C49B N5B Zn2B 124.3(3) . . ?
C32A N6A Zn2A 114.5(4) . . ?
C32A N6A C49A 118.2(5) . . ?
C49A N6A Zn2A 127.3(3) . . ?
C38B N6B Zn2B 114.0(3) . . ?
C38B N6B C40B 118.8(4) . . ?
C40B N6B Zn2B 127.2(3) . . ?
C15 C6DA C19 117.7(4) . . ?
C27 C6DA C15 124.3(4) . . ?
C27 C6DA C19 118.0(4) . . ?
C6DA C15 C35B 124.5(4) . . ?
C16 C15 C6DA 119.1(4) . . ?
C16 C15 C35B 116.1(4) . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.5(4) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.7(4) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C6DA 119.2(4) . . ?
C20 C19 C6DA 119.4(4) . . ?
C20 C19 C18 121.4(4) . . ?
C19 C20 H20 118.6 . . ?
C19 C20 H20A 120.1 . . ?
C19 C20 C28 122.8(6) . . ?
C21 C20 C19 119.8(14) . . ?
C21 C20 H20A 120.1 . . ?
C28 C20 H20 118.6 . . ?
C20 C21 C22 120(3) . . ?
C20 C21 C26 117(3) . . ?
C22 C21 C26 123(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(16) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(17) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 122(2) . . ?
C24 C25 C35A 113.9(15) . . ?
C26 C25 C35A 123.2(18) . . ?
C21 C26 C25 114(3) . . ?
C27 C26 C21 123(3) . . ?
C27 C26 C25 121(2) . . ?
C6DA C27 H27 118.8 . . ?
C6DA C27 H27A 121.0 . . ?
C6DA C27 C33 122.4(5) . . ?
C26 C27 C6DA 118.0(13) . . ?
C26 C27 H27A 121.0 . . ?
C33 C27 H27 118.8 . . ?
C20 C28 C29 122.7(9) . . ?
C20 C28 C33 118.8(9) . . ?
C29 C28 C33 118.2(9) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(6) . . ?
C32 C31 H31 119.2 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32A C31A H31A 109.5 . . ?
C32A C31A H31B 109.5 . . ?
C32A C31A H31C 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C32B C31B H31D 109.5 . . ?
C32B C31B H31E 109.5 . . ?
C32B C31B H31F 109.5 . . ?
C31 C32 C33 120.1(7) . . ?
C31 C32 C35A 118.8(6) . . ?
C33 C32 C35A 120.8(7) . . ?
N6A C32A C31A 125.3(5) . . ?
N6A C32A C33A 115.3(5) . . ?
C33A C32A C31A 119.3(4) . . ?
N5B C32B C31B 127.0(4) . . ?
N5B C32B C33B 114.6(4) . . ?
C31B C32B C33B 118.4(4) . . ?
C27 C33 C28 117.7(8) . . ?
C32 C33 C27 123.6(8) . . ?
C32 C33 C28 118.7(9) . . ?
N4A C33A C32A 113.9(4) . . ?
N4A C33A C34A 120.2(5) . . ?
C34A C33A C32A 125.8(5) . . ?
N4B C33B C32B 113.1(3) . . ?
N4B C33B C34B 121.9(4) . . ?
C34B C33B C32B 125.0(4) . . ?
C33A C34A H34A 120.7 . . ?
C35A C34A C33A 118.6(6) . . ?
C35A C34A H34A 120.7 . . ?
C33B C34B H34B 121.1 . . ?
C33B C34B C35B 117.8(4) . . ?
C35B C34B H34B 121.1 . . ?
C34A C35A C25 137.0(9) . . ?
C34A C35A C32 115.0(6) . . ?
C34A C35A C36A 120.2(5) . . ?
C36A C35A C25 102.8(8) . . ?
C36A C35A C32 124.5(5) . . ?
C34B C35B C15 122.1(4) . . ?
C36B C35B C15 118.8(4) . . ?
C36B C35B C34B 118.6(4) . . ?
C35A C36A H36A 120.4 . . ?
C35A C36A C37A 119.3(5) . . ?
C37A C36A H36A 120.4 . . ?
C35B C36B H36B 120.4 . . ?
C37B C36B C35B 119.1(4) . . ?
C37B C36B H36B 120.4 . . ?
N4A C37A C36A 119.1(5) . . ?
N4A C37A C38A 114.2(4) . . ?
C36A C37A C38A 126.6(5) . . ?
N4B C37B C36B 121.0(4) . . ?
N4B C37B C38B 113.0(4) . . ?
C36B C37B C38B 125.8(4) . . ?
N5A C38A C37A 115.4(5) . . ?
N5A C38A C39A 125.4(5) . . ?
C39A C38A C37A 119.2(5) . . ?
N6B C38B C37B 115.9(4) . . ?
N6B C38B C39B 125.9(4) . . ?
C39B C38B C37B 118.2(4) . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C41A C40A N5A 117.7(5) . . ?
C45A C40A N5A 121.2(4) . . ?
C45A C40A C41A 121.0(5) . . ?
C41B C40B N6B 118.0(4) . . ?
C45B C40B N6B 119.5(4) . . ?
C45B C40B C41B 122.5(4) . . ?
C40A C41A C48A 120.9(5) . . ?
C42A C41A C40A 117.9(5) . . ?
C42A C41A C48A 121.2(5) . . ?
C40B C41B C42B 117.4(4) . . ?
C40B C41B C48B 121.4(4) . . ?
C42B C41B C48B 121.2(4) . . ?
C41A C42A H42A 118.4 . . ?
C41A C42A C43A 123.3(5) . . ?
C43A C42A H42A 118.4 . . ?
C41B C42B H42B 119.0 . . ?
C43B C42B C41B 122.1(5) . . ?
C43B C42B H42B 119.0 . . ?
C42A C43A C47A 121.8(5) . . ?
C44A C43A C42A 116.8(5) . . ?
C44A C43A C47A 121.4(6) . . ?
C42B C43B C47B 120.5(5) . . ?
C44B C43B C42B 118.3(4) . . ?
C44B C43B C47B 121.2(5) . . ?
C43A C44A H44A 118.8 . . ?
C43A C44A C45A 122.4(6) . . ?
C45A C44A H44A 118.8 . . ?
C43B C44B H44B 119.0 . . ?
C43B C44B C45B 122.1(5) . . ?
C45B C44B H44B 119.0 . . ?
C40A C45A C44A 118.7(5) . . ?
C40A C45A C46A 122.5(5) . . ?
C44A C45A C46A 118.8(6) . . ?
C40B C45B C44B 117.6(5) . . ?
C40B C45B C46B 121.1(4) . . ?
C44B C45B C46B 121.2(5) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C43A C47A H47A 109.5 . . ?
C43A C47A H47B 109.5 . . ?
C43A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C43B C47B H47D 109.5 . . ?
C43B C47B H47E 109.5 . . ?
C43B C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C41A C48A H48A 109.5 . . ?
C41A C48A H48B 109.5 . . ?
C41A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C41B C48B H48D 109.5 . . ?
C41B C48B H48E 109.5 . . ?
C41B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50A C49A N6A 120.0(4) . . ?
C50A C49A C54A 121.7(5) . . ?
C54A C49A N6A 118.3(4) . . ?
C50B C49B N5B 121.4(4) . . ?
C50B C49B C54B 121.6(4) . . ?
C54B C49B N5B 116.9(4) . . ?
C49A C50A C57A 120.7(5) . . ?
C51A C50A C49A 117.0(5) . . ?
C51A C50A C57A 122.3(5) . . ?
C49B C50B C51B 118.0(4) . . ?
C49B C50B C57B 123.4(4) . . ?
C51B C50B C57B 118.7(4) . . ?
C50A C51A H51A 118.3 . . ?
C52A C51A C50A 123.4(5) . . ?
C52A C51A H51A 118.3 . . ?
C50B C51B H51B 119.0 . . ?
C52B C51B C50B 122.0(4) . . ?
C52B C51B H51B 119.0 . . ?
C51A C52A C53A 117.9(5) . . ?
C51A C52A C56A 121.9(5) . . ?
C53A C52A C56A 120.3(5) . . ?
C51B C52B C56B 120.5(4) . . ?
C53B C52B C51B 118.4(4) . . ?
C53B C52B C56B 121.1(4) . . ?
C52A C53A H53A 119.1 . . ?
C52A C53A C54A 121.7(5) . . ?
C54A C53A H53A 119.1 . . ?
C52B C53B H53B 118.9 . . ?
C52B C53B C54B 122.1(4) . . ?
C54B C53B H53B 118.9 . . ?
C49A C54A C55A 120.5(5) . . ?
C53A C54A C49A 118.2(5) . . ?
C53A C54A C55A 121.2(5) . . ?
C49B C54B C55B 121.2(4) . . ?
C53B C54B C49B 117.9(4) . . ?
C53B C54B C55B 120.8(4) . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C52A C56A H56A 109.5 . . ?
C52A C56A H56B 109.5 . . ?
C52A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C52B C56B H56D 109.5 . . ?
C52B C56B H56E 109.5 . . ?
C52B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C50A C57A H57A 109.5 . . ?
C50A C57A H57B 109.5 . . ?
C50A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C50B C57B H57D 109.5 . . ?
C50B C57B H57E 109.5 . . ?
C50B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
F10A C58A S3A 112.0(4) . . ?
F10A C58A F11A 108.9(5) . . ?
F10A C58A F12A 107.2(5) . . ?
F11A C58A S3A 108.6(5) . . ?
F11A C58A F12A 108.4(5) . . ?
F12A C58A S3A 111.6(4) . . ?
F14B C58B S4B 111.4(4) . . ?
F14B C58B F15B 107.5(4) . . ?
F15B C58B S4B 109.5(4) . . ?
F16B C58B S4B 111.5(4) . . ?
F16B C58B F14B 108.3(4) . . ?
F16B C58B F15B 108.4(5) . . ?
F13A C59A S4A 110.5(5) . . ?
F13A C59A F14A 108.9(6) . . ?
F14A C59A S4A 109.1(5) . . ?
F15A C59A S4A 111.3(5) . . ?
F15A C59A F13A 108.5(6) . . ?
F15A C59A F14A 108.4(5) . . ?
F11B C59B S3B 111.7(3) . . ?
F11B C59B F13B 107.7(4) . . ?
F12B C59B S3B 110.1(3) . . ?
F12B C59B F11B 107.6(4) . . ?
F12B C59B F13B 108.1(4) . . ?
F13B C59B S3B 111.6(3) . . ?
O1A S1A C29A 106.0(4) . . ?
O1A S1A C30A 99.6(4) . . ?
O2A S1A O1A 113.6(3) . . ?
O2A S1A O3A 114.3(5) . . ?
O2A S1A C29A 91.2(7) . . ?
O2A S1A C30A 121.8(6) . . ?
O3A S1A O1A 114.0(3) . . ?
O3A S1A C29A 115.5(6) . . ?
O3A S1A C30A 91.2(6) . . ?
O1B S1B C28B 101.9(3) . . ?
O2B S1B O1B 111.4(2) . . ?
O2B S1B O3B 118.0(3) . . ?
O2B S1B C28B 105.0(3) . . ?
O3B S1B O1B 113.5(2) . . ?
O3B S1B C28B 105.0(3) . . ?
O4A S2A C28A 98.2(3) . . ?
O5A S2A O4A 116.0(4) . . ?
O5A S2A C28A 101.7(4) . . ?
O6A S2A O4A 115.8(3) . . ?
O6A S2A O5A 114.2(4) . . ?
O6A S2A C28A 108.1(4) . . ?
O4B S2B C29B 101.3(2) . . ?
O5B S2B O4B 113.3(2) . . ?
O5B S2B O6B 117.1(2) . . ?
O5B S2B C29B 105.6(2) . . ?
O6B S2B O4B 113.5(2) . . ?
O6B S2B C29B 103.6(3) . . ?
S1A O1A Zn1A 135.9(2) . . ?
S1B O1B Zn1B 134.2(2) . . ?
S2A O4A Zn1A 125.5(3) . . ?
S2B O4B Zn1B 126.8(2) . . ?
C3A N1A Zn1A 116.4(3) . . ?
C7A N1A Zn1A 117.0(3) . . ?
C7A N1A C3A 121.3(4) . . ?
C3B N1B Zn1B 118.0(3) . . ?
C7B N1B Zn1B 118.3(3) . . ?
C7B N1B C3B 122.3(4) . . ?
C8A N2A Zn1A 114.8(3) . . ?
C8A N2A C19A 122.1(4) . . ?
C19A N2A Zn1A 122.9(3) . . ?
C8B N2B Zn1B 114.3(3) . . ?
C8B N2B C10B 120.5(4) . . ?
C10B N2B Zn1B 125.1(3) . . ?
C2A N3A Zn1A 114.7(3) . . ?
C2A N3A C10A 119.9(4) . . ?
C10A N3A Zn1A 125.4(3) . . ?
C2B N3B Zn1B 113.3(3) . . ?
C2B N3B C19B 117.9(4) . . ?
C19B N3B Zn1B 128.9(3) . . ?
C2 C1 C5B 116.4(4) . . ?
C2 C1 C14 120.8(4) . . ?
C14 C1 C5B 122.8(4) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(5) . . ?
C3 C2 H2 119.6 . . ?
N3A C2A C1A 126.0(4) . . ?
N3A C2A C3A 115.2(4) . . ?
C1A C2A C3A 118.8(4) . . ?
N3B C2B C1B 125.7(5) . . ?
N3B C2B C3B 116.4(5) . . ?
C1B C2B C3B 117.8(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
N1A C3A C2A 113.7(4) . . ?
N1A C3A C4A 120.8(4) . . ?
C4A C3A C2A 125.1(4) . . ?
N1B C3B C2B 113.6(4) . . ?
N1B C3B C4B 120.9(4) . . ?
C4B C3B C2B 125.4(5) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3A C4A H4A 120.6 . . ?
C3A C4A C5A 118.7(4) . . ?
C5A C4A H4A 120.6 . . ?
C3B C4B H4B 120.9 . . ?
C3B C4B C5B 118.3(5) . . ?
C5B C4B H4B 120.9 . . ?
C4 C5 C14 118.9(4) . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 C14 119.3(4) . . ?
C4A C5A C11 118.8(4) . . ?
C6A C5A C4A 118.7(4) . . ?
C6A C5A C11 121.6(4) . . ?
C4B C5B C1 120.3(5) . . ?
C6B C5B C1 119.8(4) . . ?
C6B C5B C4B 119.5(4) . . ?
Cl1S C5S H5SA 109.4 . . ?
Cl1S C5S H5SB 109.4 . . ?
Cl2S C5S Cl1S 111.1(4) . . ?
Cl2S C5S H5SA 109.4 . . ?
Cl2S C5S H5SB 109.4 . . ?
H5SA C5S H5SB 108.0 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.5(4) . . ?
C7 C6 H6 118.8 . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A C5A 118.7(4) . . ?
C7A C6A H6A 120.6 . . ?
C5B C6B H6B 120.4 . . ?
C5B C6B C7B 119.2(4) . . ?
C7B C6B H6B 120.4 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 C12 119.2(4) . . ?
C8 C7 C12 119.5(4) . . ?
N1A C7A C6A 121.3(4) . . ?
N1A C7A C8A 113.3(4) . . ?
C6A C7A C8A 125.0(4) . . ?
N1B C7B C6B 119.8(4) . . ?
N1B C7B C8B 113.6(4) . . ?
C6B C7B C8B 126.5(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
N2A C8A C7A 115.3(4) . . ?
N2A C8A C9A 126.2(4) . . ?
C9A C8A C7A 118.5(4) . . ?
N2B C8B C7B 115.9(4) . . ?
N2B C8B C9B 125.5(4) . . ?
C9B C8B C7B 118.5(4) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10 119.2 . . ?
C11A C10A N3A 119.0(5) . . ?
C11A C10A C15A 122.8(6) . . ?
C15A C10A N3A 118.1(6) . . ?
C11B C10B N2B 117.3(5) . . ?
C15B C10B N2B 120.4(5) . . ?
C15B C10B C11B 122.2(5) . . ?
C10 C11 C5A 115.4(4) . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 C5A 124.3(4) . . ?
C10A C11A C12A 117.1(7) . . ?
C10A C11A C18A 121.2(5) . . ?
C12A C11A C18A 121.6(7) . . ?
C10B C11B C12B 115.8(6) . . ?
C10B C11B C18B 121.4(5) . . ?
C12B C11B C18B 122.8(5) . . ?
C11 C12 C7 117.4(4) . . ?
C13 C12 C7 118.1(4) . . ?
C13 C12 C11 124.5(4) . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A C11A 120.6(8) . . ?
C13A C12A H12A 119.7 . . ?
C11B C12B H12B 118.5 . . ?
C13B C12B C11B 123.1(6) . . ?
C13B C12B H12B 118.5 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(4) . . ?
C14 C13 H13 118.9 . . ?
C12A C13A C17A 120.2(10) . . ?
C14A C13A C12A 119.9(7) . . ?
C14A C13A C17A 119.7(10) . . ?
C12B C13B C17B 121.2(7) . . ?
C14B C13B C12B 118.3(6) . . ?
C14B C13B C17B 120.5(8) . . ?
C1 C14 C5 117.8(4) . . ?
C13 C14 C1 123.5(4) . . ?
C13 C14 C5 118.7(4) . . ?
C13A C14A H14A 119.0 . . ?
C13A C14A C15A 122.0(9) . . ?
C15A C14A H14A 119.0 . . ?
C13B C14B H14B 118.7 . . ?
C13B C14B C15B 122.6(7) . . ?
C15B C14B H14B 118.7 . . ?
C10A C15A C16A 122.4(5) . . ?
C14A C15A C10A 117.2(8) . . ?
C14A C15A C16A 120.2(7) . . ?
C10B C15B C14B 118.0(6) . . ?
C10B C15B C16B 121.5(5) . . ?
C14B C15B C16B 120.4(6) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C11B C18B H18D 109.5 . . ?
C11B C18B H18E 109.5 . . ?
C11B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20A C19A N2A 119.9(4) . . ?
C20A C19A C24A 122.3(4) . . ?
C24A C19A N2A 117.6(4) . . ?
C20B C19B N3B 119.6(4) . . ?
C24B C19B N3B 117.9(4) . . ?
C24B C19B C20B 122.5(5) . . ?
C19A C20A C27A 122.0(5) . . ?
C21A C20A C19A 117.8(5) . . ?
C21A C20A C27A 120.2(5) . . ?
C19B C20B C21B 117.3(5) . . ?
C19B C20B C27B 121.7(5) . . ?
C21B C20B C27B 120.9(5) . . ?
C20A C21A H21A 118.6 . . ?
C20A C21A C22A 122.8(5) . . ?
C22A C21A H21A 118.6 . . ?
C20B C21B H21B 119.1 . . ?
C22B C21B C20B 121.7(5) . . ?
C22B C21B H21B 119.1 . . ?
C21A C22A C26A 121.6(6) . . ?
C23A C22A C21A 117.5(5) . . ?
C23A C22A C26A 121.0(6) . . ?
C21B C22B C23B 119.4(5) . . ?
C21B C22B C26B 120.6(5) . . ?
C23B C22B C26B 120.0(5) . . ?
C22A C23A H23A 118.8 . . ?
C22A C23A C24A 122.4(5) . . ?
C24A C23A H23A 118.8 . . ?
C22B C23B H23B 119.4 . . ?
C22B C23B C24B 121.2(5) . . ?
C24B C23B H23B 119.4 . . ?
C19A C24A C25A 121.3(4) . . ?
C23A C24A C19A 117.3(5) . . ?
C23A C24A C25A 121.5(4) . . ?
C19B C24B C23B 117.8(5) . . ?
C19B C24B C25B 121.0(5) . . ?
C23B C24B C25B 121.1(5) . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C22A C26A H26A 109.5 . . ?
C22A C26A H26B 109.5 . . ?
C22A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C22B C26B H26D 109.5 . . ?
C22B C26B H26E 109.5 . . ?
C22B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C20A C27A H27B 109.5 . . ?
C20A C27A H27C 109.5 . . ?
C20A C27A H27D 109.5 . . ?
H27B C27A H27C 109.5 . . ?
H27B C27A H27D 109.5 . . ?
H27C C27A H27D 109.5 . . ?
C20B C27B H27E 109.5 . . ?
C20B C27B H27F 109.5 . . ?
C20B C27B H27G 109.5 . . ?
H27E C27B H27F 109.5 . . ?
H27E C27B H27G 109.5 . . ?
H27F C27B H27G 109.5 . . ?
F1A C28A S2A 119.6(8) . . ?
F1A C28A F2A 108.3(7) . . ?
F1A C28A F3A 105.1(6) . . ?
F2A C28A S2A 111.5(5) . . ?
F2A C28A F3A 98.8(8) . . ?
F3A C28A S2A 111.4(5) . . ?
F4B C28B S1B 111.8(4) . . ?
F4B C28B F5B 106.7(5) . . ?
F5B C28B S1B 109.2(4) . . ?
F6B C28B S1B 112.6(4) . . ?
F6B C28B F4B 107.9(5) . . ?
F6B C28B F5B 108.4(5) . . ?
F4A C29A S1A 114.2(9) . . ?
F4A C29A F5A 104.1(11) . . ?
F4A C29A F6A 106.3(14) . . ?
F5A C29A S1A 105.9(12) . . ?
F6A C29A S1A 112.0(9) . . ?
F6A C29A F5A 114.2(12) . . ?
F1B C29B S2B 111.5(4) . . ?
F1B C29B F2B 107.8(4) . . ?
F1B C29B F3B 107.1(5) . . ?
F2B C29B S2B 109.3(4) . . ?
F3B C29B S2B 111.5(4) . . ?
F3B C29B F2B 109.6(5) . . ?
F7A C30A S1A 108.5(14) . . ?
F7A C30A F8A 110.6(15) . . ?
F7A C30A F9A 110.1(14) . . ?
F8A C30A S1A 108.6(11) . . ?
F9A C30A S1A 107.4(9) . . ?
F9A C30A F8A 111.6(14) . . ?
C03S_14 O01S_14 C02S_14 112.8(6) . . ?
H01A_14 C01S_14 H01B_14 109.5 . . ?
H01A_14 C01S_14 H01C_14 109.5 . . ?
H01B_14 C01S_14 H01C_14 109.5 . . ?
C02S_14 C01S_14 H01A_14 109.5 . . ?
C02S_14 C01S_14 H01B_14 109.5 . . ?
C02S_14 C01S_14 H01C_14 109.5 . . ?
O01S_14 C02S_14 C01S_14 109.5(6) . . ?
O01S_14 C02S_14 H02A_14 109.8 . . ?
O01S_14 C02S_14 H02B_14 109.8 . . ?
C01S_14 C02S_14 H02A_14 109.8 . . ?
C01S_14 C02S_14 H02B_14 109.8 . . ?
H02A_14 C02S_14 H02B_14 108.2 . . ?
O01S_14 C03S_14 H03A_14 109.6 . . ?
O01S_14 C03S_14 H03B_14 109.6 . . ?
O01S_14 C03S_14 C04S_14 110.4(7) . . ?
H03A_14 C03S_14 H03B_14 108.1 . . ?
C04S_14 C03S_14 H03A_14 109.6 . . ?
C04S_14 C03S_14 H03B_14 109.6 . . ?
C03S_14 C04S_14 H04A_14 109.5 . . ?
C03S_14 C04S_14 H04B_14 109.5 . . ?
C03S_14 C04S_14 H04C_14 109.5 . . ?
H04A_14 C04S_14 H04B_14 109.5 . . ?
H04A_14 C04S_14 H04C_14 109.5 . . ?
H04B_14 C04S_14 H04C_14 109.5 . . ?
C03S_10 O01S_10 C02S_10 113.5(6) . . ?
H01A_10 C01S_10 H01B_10 109.5 . . ?
H01A_10 C01S_10 H01C_10 109.5 . . ?
H01B_10 C01S_10 H01C_10 109.5 . . ?
C02S_10 C01S_10 H01A_10 109.5 . . ?
C02S_10 C01S_10 H01B_10 109.5 . . ?
C02S_10 C01S_10 H01C_10 109.5 . . ?
O01S_10 C02S_10 C01S_10 111.0(7) . . ?
O01S_10 C02S_10 H02A_10 109.4 . . ?
O01S_10 C02S_10 H02B_10 109.4 . . ?
C01S_10 C02S_10 H02A_10 109.4 . . ?
C01S_10 C02S_10 H02B_10 109.4 . . ?
H02A_10 C02S_10 H02B_10 108.0 . . ?
O01S_10 C03S_10 H03A_10 109.4 . . ?
O01S_10 C03S_10 H03B_10 109.4 . . ?
O01S_10 C03S_10 C04S_10 111.1(7) . . ?
H03A_10 C03S_10 H03B_10 108.0 . . ?
C04S_10 C03S_10 H03A_10 109.4 . . ?
C04S_10 C03S_10 H03B_10 109.4 . . ?
C03S_10 C04S_10 H04A_10 109.5 . . ?
C03S_10 C04S_10 H04B_10 109.5 . . ?
C03S_10 C04S_10 H04C_10 109.5 . . ?
H04A_10 C04S_10 H04B_10 109.5 . . ?
H04A_10 C04S_10 H04C_10 109.5 . . ?
H04B_10 C04S_10 H04C_10 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_12zncl2
_database_code_depnum_ccdc_archive 'CCDC 1845402'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cl4 N6 Zn2, C4 H8 O'
_chemical_formula_sum            'C44 H58 Cl4 N6 O Zn2'
_chemical_formula_weight         959.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1202(11)
_cell_length_b                   13.9999(15)
_cell_length_c                   31.600(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.6246(14)
_cell_angle_gamma                90
_cell_volume                     4475.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            66780
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.289
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9233
_reflns_number_total             10236
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.050
_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)+(0.0277P)²+6.4090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14B) = Uanis(C14)
Uanis(C15B) = Uanis(C16)
Uanis(C1S) = Uanis(C1T)
Uanis(C2S) = Uanis(C2T)
Uanis(C3S) = Uanis(C3T)
Uanis(C4S) = Uanis(C4T)
Uanis(O1S) = Uanis(O1T)
Uanis(C12) = Uanis(C13B)
Uanis(N2B) = Uanis(N2AD)
3. Same fragment restrains
{O1S, C1S, C2S, C3S, C4S} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1S, C1S, C2S, C3S, C4S}
4. Others
 Sof(O1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=1-FVAR(1)
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(1)
 Sof(N2AD)=Sof(C11)=Sof(H11E)=Sof(H11F)=Sof(C12)=Sof(H12G)=Sof(H12H)=Sof(C13)=
 Sof(H13E)=Sof(H13F)=Sof(C14)=Sof(H14E)=Sof(H14F)=Sof(C15)=Sof(H15G)=Sof(H15H)=
 Sof(H15I)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(2)
 Sof(N2B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C13B)=Sof(H13C)=Sof(H13D)=
 Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15A)=
 Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B), C10B(H10C,H10D), C11A(H11A,H11B), C11B(H11C,H11D), C13A(H13A,
 H13B), C11(H11E,H11F), C13B(H13C,H13D), C12(H12G,H12H), C14A(H14A,H14B),
 C13(H13E,H13F), C14B(H14C,H14D), C14(H14E,H14F), C1S(H1SA,H1SB), C2S(H2SA,
 H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C1T(H1TA,H1TB), C2T(H2TA,H2TB),
 C3T(H3TA,H3TB), C4T(H4TA,H4TB)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C4A(H4A), C4B(H4B), C5(H5), C6(H6), C6A(H6A),
 C6B(H6B), C7(H7)
5.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,
 H9BC), C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C15A(H15A,H15B,H15C),
 C15(H15G,H15H,H15I), C15B(H15D,H15E,H15F), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.19060(2) 0.52575(2) 0.24542(2) 0.01548(6) Uani 1 1 d . . . A 7
Zn1B Zn 0.52645(2) 0.55987(2) 0.09592(2) 0.01738(6) Uani 1 1 d . . . . .
Cl1A Cl 0.34997(4) 0.60928(3) 0.27984(2) 0.01927(9) Uani 1 1 d . . . A 7
Cl1B Cl 0.72897(5) 0.58551(4) 0.06927(2) 0.02688(11) Uani 1 1 d . . . . .
Cl2A Cl -0.00836(5) 0.52849(3) 0.27749(2) 0.02279(10) Uani 1 1 d . . . A 7
Cl2B Cl 0.45859(5) 0.65746(4) 0.14714(2) 0.02747(11) Uani 1 1 d . . . . .
N1A N 0.16821(15) 0.43211(11) 0.19358(5) 0.0136(3) Uani 1 1 d . . . A 7
N1B N 0.38813(15) 0.45852(11) 0.07466(5) 0.0141(3) Uani 1 1 d . . . . .
N2A N 0.13847(15) 0.61896(12) 0.18656(5) 0.0184(3) Uani 1 1 d . . . . .
N2AD N 0.4395(11) 0.6095(7) 0.0311(4) 0.0149(4) Uani 0.159(2) 1 d . . P B 3
N2B N 0.39586(19) 0.63380(13) 0.04688(6) 0.0149(4) Uani 0.841(2) 1 d . . P A 2
N3A N 0.26405(15) 0.38293(12) 0.26784(5) 0.0158(3) Uani 1 1 d . . . A 7
N3B N 0.58069(15) 0.42593(11) 0.12892(5) 0.0160(3) Uani 1 1 d . . . . .
C1 C -0.01749(17) 0.22907(12) 0.11073(6) 0.0131(3) Uani 1 1 d . . . A 7
C1A C 0.0638(2) 0.61290(14) 0.11185(7) 0.0240(4) Uani 1 1 d . . . A 7
H1AA H -0.0148 0.6530 0.1147 0.036 Uiso 1 1 calc GR . . A 7
H1AB H 0.0444 0.5617 0.0914 0.036 Uiso 1 1 calc GR . . A 7
H1AC H 0.1369 0.6519 0.1018 0.036 Uiso 1 1 calc GR . . A 7
C1B C 0.1992(2) 0.61628(15) -0.00172(7) 0.0289(5) Uani 1 1 d . . . A 7
H1BA H 0.1999 0.5748 -0.0267 0.043 Uiso 1 1 calc GR . . A 7
H1BB H 0.2180 0.6822 -0.0101 0.043 Uiso 1 1 calc GR . . A 7
H1BC H 0.1121 0.6134 0.0110 0.043 Uiso 1 1 calc GR . . A 7
C2 C -0.10588(19) 0.17507(14) 0.13328(6) 0.0172(4) Uani 1 1 d . . . A 7
H2 H -0.1121 0.1858 0.1628 0.021 Uiso 1 1 calc R . . A 7
C2A C 0.10155(18) 0.57011(13) 0.15402(6) 0.0164(4) Uani 1 1 d . . . A 7
C2B C 0.3030(2) 0.58325(14) 0.02999(7) 0.0226(4) Uani 1 1 d . . . A 7
C3 C -0.18691(19) 0.10481(14) 0.11400(6) 0.0200(4) Uani 1 1 d . . . A 7
H3 H -0.2469 0.0691 0.1303 0.024 Uiso 1 1 calc R . . A 7
C3A C 0.10332(17) 0.46356(13) 0.15880(6) 0.0129(3) Uani 1 1 d . . . A 7
C3B C 0.29385(18) 0.48271(13) 0.04615(6) 0.0148(3) Uani 1 1 d . . . A 7
C4 C -0.17840(19) 0.08851(13) 0.07163(6) 0.0177(4) Uani 1 1 d . . . A 7
H4 H -0.2338 0.0418 0.0584 0.021 Uiso 1 1 calc R . . A 7
C4A C 0.04365(17) 0.40002(13) 0.13002(5) 0.0129(3) Uani 1 1 d . . . A 7
H4A H -0.0048 0.4234 0.1060 0.015 Uiso 1 1 calc R . . A 7
C4B C 0.19383(17) 0.41890(13) 0.03458(6) 0.0138(3) Uani 1 1 d . . . A 7
H4B H 0.1276 0.4367 0.0142 0.017 Uiso 1 1 calc R . . A 7
C5 C -0.07954(19) 0.11896(13) 0.00318(6) 0.0176(4) Uani 1 1 d . . . A 7
H5 H -0.1353 0.0710 -0.0089 0.021 Uiso 1 1 calc R . . A 7
C5A C 0.05593(17) 0.30185(13) 0.13693(5) 0.0128(3) Uani 1 1 d . . . A 7
C5B C 0.19146(17) 0.32848(12) 0.05318(5) 0.0123(3) Uani 1 1 d . . . A 7
C6 C 0.00676(19) 0.16572(14) -0.02179(6) 0.0201(4) Uani 1 1 d . . . A 7
H6 H 0.0101 0.1514 -0.0511 0.024 Uiso 1 1 calc R . . A 7
C6A C 0.12902(17) 0.27073(13) 0.17266(5) 0.0139(3) Uani 1 1 d . . . A 7
H6A H 0.1424 0.2045 0.1777 0.017 Uiso 1 1 calc R . . A 7
C6B C 0.29289(17) 0.30386(12) 0.08240(5) 0.0125(3) Uani 1 1 d . . . A 7
H6B H 0.2953 0.2425 0.0952 0.015 Uiso 1 1 calc R . . A 7
C7 C 0.09094(18) 0.23552(14) -0.00371(6) 0.0168(4) Uani 1 1 d . . . A 7
H7 H 0.1508 0.2682 -0.0213 0.020 Uiso 1 1 calc R . . A 7
C7A C 0.18181(17) 0.33838(13) 0.20071(5) 0.0133(3) Uani 1 1 d . . . A 7
C7B C 0.38976(17) 0.37152(13) 0.09216(5) 0.0127(3) Uani 1 1 d . . . A 7
C8 C 0.08909(17) 0.25791(12) 0.03891(5) 0.0126(3) Uani 1 1 d . . . A 7
C8A C 0.25115(17) 0.31308(13) 0.24197(6) 0.0151(3) Uani 1 1 d . . . A 7
C8B C 0.50528(17) 0.35400(13) 0.12220(6) 0.0145(3) Uani 1 1 d . . . A 7
C9 C -0.00338(17) 0.21200(12) 0.06609(5) 0.0120(3) Uani 1 1 d . . . A 7
C9A C 0.2937(2) 0.21147(14) 0.24869(6) 0.0208(4) Uani 1 1 d . . . A 7
H9AA H 0.3443 0.2063 0.2755 0.031 Uiso 1 1 calc GR . . A 7
H9AB H 0.3492 0.1914 0.2254 0.031 Uiso 1 1 calc GR . . A 7
H9AC H 0.2156 0.1703 0.2496 0.031 Uiso 1 1 calc GR . . A 7
C9B C 0.5193(2) 0.25511(14) 0.13993(7) 0.0232(4) Uani 1 1 d . . . A 7
H9BA H 0.5370 0.2102 0.1170 0.035 Uiso 1 1 calc GR . . A 7
H9BB H 0.4373 0.2368 0.1536 0.035 Uiso 1 1 calc GR . . A 7
H9BC H 0.5927 0.2536 0.1608 0.035 Uiso 1 1 calc GR . . A 7
C10 C -0.08789(17) 0.14035(12) 0.04692(6) 0.0137(3) Uani 1 1 d . . . A 7
C10A C 0.32416(19) 0.36981(14) 0.31035(6) 0.0182(4) Uani 1 1 d . . . A 7
H10A H 0.3664 0.4302 0.3199 0.022 Uiso 1 1 calc R . . A 7
H10B H 0.3934 0.3200 0.3094 0.022 Uiso 1 1 calc R . . A 7
C10B C 0.69813(18) 0.42194(15) 0.15711(6) 0.0212(4) Uani 1 1 d . . . C 7
H10C H 0.7741 0.4512 0.1429 0.025 Uiso 1 1 calc R . . C 7
H10D H 0.7204 0.3545 0.1634 0.025 Uiso 1 1 calc R . . C 7
C11A C 0.2197(2) 0.34047(17) 0.34161(6) 0.0257(4) Uani 1 1 d . . . A 7
H11A H 0.1855 0.2763 0.3340 0.031 Uiso 1 1 calc R . . A 7
H11B H 0.1450 0.3860 0.3398 0.031 Uiso 1 1 calc R . . A 7
C11B C 0.6735(2) 0.47490(17) 0.19831(8) 0.0346(6) Uani 1 1 d . . . C 7
H11C H 0.7557 0.4746 0.2161 0.042 Uiso 1 1 calc R . . C 7
H11D H 0.6511 0.5422 0.1918 0.042 Uiso 1 1 calc R . . C 7
C12A C 0.2770(2) 0.33870(17) 0.38681(7) 0.0292(5) Uani 1 1 d . . . A 7
H12A H 0.3495 0.2924 0.3888 0.044 Uiso 1 1 calc GR . . A 7
H12B H 0.2078 0.3202 0.4063 0.044 Uiso 1 1 calc GR . . A 7
H12C H 0.3103 0.4023 0.3944 0.044 Uiso 1 1 calc GR . . A 7
C12B C 0.5624(3) 0.4309(2) 0.22330(8) 0.0477(8) Uani 1 1 d . . . C 7
H12D H 0.4794 0.4349 0.2067 0.072 Uiso 1 1 calc GR . . C 7
H12E H 0.5533 0.4658 0.2500 0.072 Uiso 1 1 calc GR . . C 7
H12F H 0.5829 0.3638 0.2294 0.072 Uiso 1 1 calc GR . . C 7
C13A C 0.1459(3) 0.72491(17) 0.17882(10) 0.0147(5) Uani 0.841(2) 1 d . . P A 7
H13A H 0.0570 0.7485 0.1700 0.018 Uiso 0.841(2) 1 calc R . P B 7
H13B H 0.2061 0.7370 0.1553 0.018 Uiso 0.841(2) 1 calc R . P B 7
C11 C 0.1616(16) 0.7087(14) 0.1977(6) 0.031(4) Uani 0.159(2) 1 d . . P A 8
H11E H 0.1497 0.7494 0.1722 0.038 Uiso 0.159(2) 1 calc R . P B 8
H11F H 0.2552 0.7140 0.2073 0.038 Uiso 0.159(2) 1 calc R . P B 8
C13B C 0.4129(2) 0.73513(17) 0.03690(7) 0.0181(4) Uani 0.841(2) 1 d . . P A 2
H13C H 0.4534 0.7682 0.0617 0.022 Uiso 0.841(2) 1 calc R . P B 2
H13D H 0.3253 0.7643 0.0308 0.022 Uiso 0.841(2) 1 calc R . P B 2
C12 C 0.4807(12) 0.7004(9) 0.0123(4) 0.0181(4) Uani 0.159(2) 1 d . . P B 3
H12G H 0.4524 0.7012 -0.0179 0.022 Uiso 0.159(2) 1 calc R . P B 3
H12H H 0.5785 0.7040 0.0137 0.022 Uiso 0.159(2) 1 calc R . P B 3
C14A C 0.1944(2) 0.78024(16) 0.21743(7) 0.0175(5) Uani 0.841(2) 1 d . . P A 7
H14A H 0.2147 0.8466 0.2090 0.021 Uiso 0.841(2) 1 calc R . P B 7
H14B H 0.2771 0.7508 0.2287 0.021 Uiso 0.841(2) 1 calc R . P B 7
C13 C 0.0743(17) 0.7495(13) 0.2329(6) 0.037(4) Uani 0.159(2) 1 d . . P A 8
H13E H -0.0085 0.7753 0.2199 0.044 Uiso 0.159(2) 1 calc R . P B 8
H13F H 0.0506 0.6975 0.2525 0.044 Uiso 0.159(2) 1 calc R . P B 8
C14B C 0.4999(3) 0.74863(18) -0.00113(9) 0.0249(5) Uani 0.841(2) 1 d . . P A 2
H14C H 0.4537 0.7235 -0.0268 0.030 Uiso 0.841(2) 1 calc R . P B 2
H14D H 0.5828 0.7119 0.0033 0.030 Uiso 0.841(2) 1 calc R . P B 2
C14 C 0.4250(14) 0.7885(11) 0.0339(5) 0.0249(5) Uani 0.159(2) 1 d . . P B 3
H14E H 0.4466 0.7859 0.0646 0.030 Uiso 0.159(2) 1 calc R . P B 3
H14F H 0.3275 0.7893 0.0301 0.030 Uiso 0.159(2) 1 calc R . P B 3
C15A C 0.0932(3) 0.7821(2) 0.25209(9) 0.0205(5) Uani 0.841(2) 1 d . . P A 7
H15A H 0.0152 0.8182 0.2423 0.031 Uiso 0.841(2) 1 calc GR . P B 7
H15B H 0.1320 0.8126 0.2774 0.031 Uiso 0.841(2) 1 calc GR . P B 7
H15C H 0.0671 0.7165 0.2589 0.031 Uiso 0.841(2) 1 calc GR . P B 7
C15 C 0.1444(19) 0.8263(15) 0.2570(5) 0.038(4) Uani 0.159(2) 1 d . . P A 8
H15G H 0.2229 0.7997 0.2715 0.057 Uiso 0.159(2) 1 calc GR . P B 8
H15H H 0.0852 0.8533 0.2779 0.057 Uiso 0.159(2) 1 calc GR . P B 8
H15I H 0.1711 0.8766 0.2374 0.057 Uiso 0.159(2) 1 calc GR . P B 8
C15B C 0.5332(3) 0.85424(19) -0.00777(10) 0.0333(6) Uani 0.841(2) 1 d . . P A 2
H15D H 0.4512 0.8908 -0.0117 0.050 Uiso 0.841(2) 1 calc GR . P B 2
H15E H 0.5868 0.8610 -0.0329 0.050 Uiso 0.841(2) 1 calc GR . P B 2
H15F H 0.5828 0.8784 0.0171 0.050 Uiso 0.841(2) 1 calc GR . P B 2
C16 C 0.4831(16) 0.8806(10) 0.0150(5) 0.0333(6) Uani 0.159(2) 1 d . . P B 3
H16A H 0.5791 0.8814 0.0201 0.050 Uiso 0.159(2) 1 calc GR . P B 3
H16B H 0.4437 0.9364 0.0284 0.050 Uiso 0.159(2) 1 calc GR . P B 3
H16C H 0.4636 0.8823 -0.0155 0.050 Uiso 0.159(2) 1 calc GR . P B 3
O1S O 0.2776(2) 0.08558(14) 0.12484(7) 0.0263(5) Uani 0.880(4) 1 d D . P D 7
C1S C 0.3438(3) 0.02623(17) 0.15576(8) 0.0263(6) Uani 0.880(4) 1 d D . P D 7
H1SA H 0.2897 0.0187 0.1811 0.032 Uiso 0.880(4) 1 calc R . P D 7
H1SB H 0.4304 0.0539 0.1644 0.032 Uiso 0.880(4) 1 calc R . P D 7
C2S C 0.3617(3) -0.0684(2) 0.13382(10) 0.0308(6) Uani 0.880(4) 1 d D . P D 7
H2SA H 0.3780 -0.1210 0.1542 0.037 Uiso 0.880(4) 1 calc R . P D 7
H2SB H 0.4338 -0.0663 0.1133 0.037 Uiso 0.880(4) 1 calc R . P D 7
C3S C 0.2231(4) -0.0768(2) 0.11126(13) 0.0427(9) Uani 0.880(4) 1 d D . P D 7
H3SA H 0.2276 -0.1152 0.0850 0.051 Uiso 0.880(4) 1 calc R . P D 7
H3SB H 0.1579 -0.1059 0.1301 0.051 Uiso 0.880(4) 1 calc R . P D 7
C4S C 0.1882(3) 0.0259(2) 0.10139(11) 0.0310(7) Uani 0.880(4) 1 d D . P D 7
H4SA H 0.1955 0.0381 0.0707 0.037 Uiso 0.880(4) 1 calc R . P D 7
H4SB H 0.0962 0.0392 0.1094 0.037 Uiso 0.880(4) 1 calc R . P D 7
O1T O 0.3113(18) 0.0773(12) 0.1107(6) 0.0263(5) Uani 0.120(4) 1 d . . P D 4
C1T C 0.4006(19) 0.0134(12) 0.1303(6) 0.0263(6) Uani 0.120(4) 1 d . . P D 4
H1TA H 0.4545 0.0469 0.1523 0.032 Uiso 0.120(4) 1 calc R . P D 4
H1TB H 0.4607 -0.0133 0.1092 0.032 Uiso 0.120(4) 1 calc R . P D 4
C2T C 0.321(2) -0.0670(16) 0.1504(8) 0.0308(6) Uani 0.120(4) 1 d . . P D 4
H2TA H 0.2505 -0.0471 0.1696 0.037 Uiso 0.120(4) 1 calc R . P D 4
H2TB H 0.3724 -0.1228 0.1609 0.037 Uiso 0.120(4) 1 calc R . P D 4
C3T C 0.280(3) -0.0651(17) 0.0941(10) 0.0427(9) Uani 0.120(4) 1 d . . P D 4
H3TA H 0.3594 -0.0719 0.0769 0.051 Uiso 0.120(4) 1 calc R . P D 4
H3TB H 0.2154 -0.1157 0.0862 0.051 Uiso 0.120(4) 1 calc R . P D 4
C4T C 0.233(2) 0.0123(17) 0.0907(9) 0.0310(7) Uani 0.120(4) 1 d . . P D 4
H4TA H 0.1440 0.0128 0.1031 0.037 Uiso 0.120(4) 1 calc R . P D 4
H4TB H 0.2223 0.0291 0.0603 0.037 Uiso 0.120(4) 1 calc R . P D 4


_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
Zn1A Cl1A 2.2477(5) . ?
Zn1A Cl2A 2.2800(5) . ?
Zn1A N1A 2.1052(15) . ?
Zn1A N2A 2.3205(18) . ?
Zn1A N3A 2.2410(16) . ?
Zn1B Cl1B 2.2664(6) . ?
Zn1B Cl2B 2.2407(6) . ?
Zn1B N1B 2.0907(15) . ?
Zn1B N2AD 2.313(10) . ?
Zn1B N2B 2.2591(18) . ?
Zn1B N3B 2.2072(16) . ?
N1A C3A 1.339(2) . ?
N1A C7A 1.338(2) . ?
N1B C3B 1.337(2) . ?
N1B C7B 1.337(2) . ?
N2A C2A 1.282(2) . ?
N2A C13A 1.506(3) . ?
N2A C11 1.324(19) . ?
N2AD C12 1.469(17) . ?
N2B C2B 1.281(3) . ?
N2B C13B 1.464(3) . ?
N3A C8A 1.279(2) . ?
N3A C10A 1.470(2) . ?
N3B C8B 1.278(2) . ?
N3B C10B 1.466(2) . ?
C1 C2 1.384(3) . ?
C1 C5A 1.497(2) . ?
C1 C9 1.442(2) . ?
C1A C2A 1.501(3) . ?
C1B C2B 1.504(3) . ?
C2 C3 1.408(3) . ?
C2A C3A 1.499(2) . ?
C2B C3B 1.501(3) . ?
C3 C4 1.363(3) . ?
C3A C4A 1.397(2) . ?
C3B C4B 1.391(2) . ?
C4 C10 1.420(3) . ?
C4A C5A 1.397(3) . ?
C4B C5B 1.396(2) . ?
C5 C6 1.361(3) . ?
C5 C10 1.419(3) . ?
C5A C6A 1.402(2) . ?
C5B C6B 1.404(2) . ?
C5B C8 1.492(2) . ?
C6 C7 1.407(3) . ?
C6A C7A 1.393(2) . ?
C6B C7B 1.392(2) . ?
C7 C8 1.383(2) . ?
C7A C8A 1.505(2) . ?
C7B C8B 1.505(2) . ?
C8 C9 1.440(2) . ?
C8A C9A 1.500(3) . ?
C8B C9B 1.499(3) . ?
C9 C10 1.441(2) . ?
C10A C11A 1.523(3) . ?
C10B C11B 1.525(3) . ?
C11A C12A 1.526(3) . ?
C11B C12B 1.522(4) . ?
C13A C14A 1.515(3) . ?
C11 C13 1.55(3) . ?
C13B C14B 1.522(3) . ?
C12 C14 1.525(19) . ?
C14A C15A 1.521(3) . ?
C13 C15 1.49(3) . ?
C14B C15B 1.532(3) . ?
C14 C16 1.54(2) . ?
O1S C1S 1.434(3) . ?
O1S C4S 1.424(3) . ?
C1S C2S 1.509(4) . ?
C2S C3S 1.559(4) . ?
C3S C4S 1.510(4) . ?
O1T C1T 1.40(2) . ?
O1T C4T 1.36(3) . ?
C1T C2T 1.53(3) . ?
C2T C3T 1.82(4) . ?
C3T C4T 1.19(3) . ?

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
Cl1A Zn1A Cl2A 114.00(2) . . ?
Cl1A Zn1A N2A 103.83(4) . . ?
Cl2A Zn1A N2A 99.39(4) . . ?
N1A Zn1A Cl1A 139.50(4) . . ?
N1A Zn1A Cl2A 106.22(4) . . ?
N1A Zn1A N2A 73.11(6) . . ?
N1A Zn1A N3A 73.61(6) . . ?
N3A Zn1A Cl1A 94.83(4) . . ?
N3A Zn1A Cl2A 99.42(4) . . ?
N3A Zn1A N2A 145.18(6) . . ?
Cl1B Zn1B N2AD 87.1(3) . . ?
Cl2B Zn1B Cl1B 118.09(2) . . ?
Cl2B Zn1B N2AD 109.8(3) . . ?
Cl2B Zn1B N2B 91.77(5) . . ?
N1B Zn1B Cl1B 126.33(5) . . ?
N1B Zn1B Cl2B 115.45(5) . . ?
N1B Zn1B N2AD 71.6(3) . . ?
N1B Zn1B N2B 73.57(6) . . ?
N1B Zn1B N3B 74.37(6) . . ?
N2B Zn1B Cl1B 100.96(5) . . ?
N3B Zn1B Cl1B 95.43(4) . . ?
N3B Zn1B Cl2B 104.71(4) . . ?
N3B Zn1B N2AD 139.2(3) . . ?
N3B Zn1B N2B 147.79(6) . . ?
C3A N1A Zn1A 118.26(12) . . ?
C7A N1A Zn1A 118.12(12) . . ?
C7A N1A C3A 120.44(15) . . ?
C3B N1B Zn1B 120.20(12) . . ?
C3B N1B C7B 120.63(15) . . ?
C7B N1B Zn1B 119.00(12) . . ?
C2A N2A Zn1A 113.42(13) . . ?
C2A N2A C13A 114.20(19) . . ?
C13A N2A Zn1A 132.31(15) . . ?
C12 N2AD Zn1B 120.8(7) . . ?
C2B N2B Zn1B 116.15(14) . . ?
C13B N2B Zn1B 121.42(14) . . ?
C8A N3A Zn1A 116.95(12) . . ?
C8A N3A C10A 121.37(16) . . ?
C10A N3A Zn1A 121.68(12) . . ?
C8B N3B Zn1B 116.86(12) . . ?
C8B N3B C10B 122.75(16) . . ?
C10B N3B Zn1B 120.39(12) . . ?
C2 C1 C5A 113.90(15) . . ?
C2 C1 C9 119.78(16) . . ?
C9 C1 C5A 126.33(16) . . ?
C1 C2 C3 122.39(17) . . ?
N2A C2A C1A 124.10(18) . . ?
N2A C2A C3A 116.60(17) . . ?
C3A C2A C1A 119.24(16) . . ?
C3B C2B C1B 117.79(17) . . ?
C4 C3 C2 119.32(17) . . ?
N1A C3A C2A 114.46(15) . . ?
N1A C3A C4A 121.19(16) . . ?
C4A C3A C2A 124.35(16) . . ?
N1B C3B C2B 114.64(16) . . ?
N1B C3B C4B 120.96(16) . . ?
C4B C3B C2B 124.35(16) . . ?
C3 C4 C10 120.94(17) . . ?
C5A C4A C3A 119.34(16) . . ?
C3B C4B C5B 119.52(16) . . ?
C6 C5 C10 121.34(17) . . ?
C4A C5A C1 122.88(16) . . ?
C4A C5A C6A 118.32(16) . . ?
C6A C5A C1 118.44(16) . . ?
C4B C5B C6B 118.58(16) . . ?
C4B C5B C8 119.55(15) . . ?
C6B C5B C8 121.65(16) . . ?
C5 C6 C7 119.31(17) . . ?
C7A C6A C5A 119.04(16) . . ?
C7B C6B C5B 118.42(16) . . ?
C8 C7 C6 121.87(17) . . ?
N1A C7A C6A 121.58(16) . . ?
N1A C7A C8A 114.83(15) . . ?
C6A C7A C8A 123.51(16) . . ?
N1B C7B C6B 121.87(16) . . ?
N1B C7B C8B 114.17(15) . . ?
C6B C7B C8B 123.96(16) . . ?
C7 C8 C5B 114.57(16) . . ?
C7 C8 C9 120.44(16) . . ?
C9 C8 C5B 124.95(15) . . ?
N3A C8A C7A 114.23(16) . . ?
N3A C8A C9A 127.66(17) . . ?
C9A C8A C7A 118.10(16) . . ?
N3B C8B C7B 115.20(16) . . ?
N3B C8B C9B 128.05(16) . . ?
C9B C8B C7B 116.74(16) . . ?
C8 C9 C1 126.44(15) . . ?
C8 C9 C10 116.63(15) . . ?
C10 C9 C1 116.91(16) . . ?
C4 C10 C9 120.62(16) . . ?
C5 C10 C4 119.00(16) . . ?
C5 C10 C9 120.36(16) . . ?
N3A C10A C11A 110.46(15) . . ?
N3B C10B C11B 110.53(16) . . ?
C10A C11A C12A 111.07(18) . . ?
C12B C11B C10B 112.80(19) . . ?
N2A C13A C14A 112.9(2) . . ?
N2A C11 C13 116.1(15) . . ?
N2B C13B C14B 111.4(2) . . ?
N2AD C12 C14 114.0(11) . . ?
C13A C14A C15A 112.3(2) . . ?
C15 C13 C11 111.2(15) . . ?
C13B C14B C15B 111.2(2) . . ?
C12 C14 C16 110.6(12) . . ?
C4S O1S C1S 107.0(2) . . ?
O1S C1S C2S 104.8(2) . . ?
C1S C2S C3S 99.1(2) . . ?
C4S C3S C2S 103.0(2) . . ?
O1S C4S C3S 108.0(2) . . ?
C4T O1T C1T 98.0(16) . . ?
O1T C1T C2T 108.3(16) . . ?
C1T C2T C3T 72.1(16) . . ?
C4T C3T C2T 101(2) . . ?
C3T C4T O1T 110(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
