# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_BAPTQ-170715
_database_code_depnum_ccdc_archive 'CCDC 1880575'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H44 N6 O2'
_chemical_formula_moiety         'C54 H44 N6 O2'
_chemical_formula_weight         808.98
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.7273(18)
_cell_length_b                   11.8900(18)
_cell_length_c                   17.402(3)
_cell_angle_alpha                77.787(5)
_cell_angle_beta                 87.943(6)
_cell_angle_gamma                73.552(4)
_cell_volume                     2079.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5555
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852.00
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.984

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            16366
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9080
_reflns_number_gt                7449
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1072
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         9080
_refine_ls_number_parameters     735
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0504P)²+0.1297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.69941(9) -0.02605(9) 0.63270(5) 0.0279(2) Uani 1 1 d . . . . .
O2 O 0.95487(10) -0.09200(9) 0.69783(6) 0.0290(2) Uani 1 1 d . . . . .
N1 N 0.50179(11) 0.13487(10) 0.68242(6) 0.0230(2) Uani 1 1 d . . . . .
N2 N 1.05898(11) 0.07898(10) 0.72564(6) 0.0239(2) Uani 1 1 d . . . . .
N3 N 0.49428(11) -0.06683(10) 0.86712(6) 0.0228(2) Uani 1 1 d . . . . .
N4 N 0.41912(11) 0.42208(10) 0.74491(7) 0.0264(3) Uani 1 1 d . . . . .
N5 N 1.08675(11) 0.24293(10) 0.54143(7) 0.0245(3) Uani 1 1 d . . . . .
N6 N 1.00380(11) 0.32912(10) 0.82719(7) 0.0265(3) Uani 1 1 d . . . . .
C1 C 0.61922(13) 0.05538(12) 0.57420(8) 0.0239(3) Uani 1 1 d . . . . .
C2 C 0.51688(13) 0.14195(12) 0.60063(8) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.44165(15) 0.23485(14) 0.54418(9) 0.0319(3) Uani 1 1 d . . . . .
C4 C 0.46384(16) 0.24016(16) 0.46412(10) 0.0374(4) Uani 1 1 d . . . . .
C5 C 0.55874(16) 0.15086(16) 0.43980(9) 0.0369(4) Uani 1 1 d . . . . .
C6 C 0.63637(15) 0.05758(15) 0.49488(9) 0.0310(3) Uani 1 1 d . . . . .
C7 C 0.80609(14) -0.11585(14) 0.61066(9) 0.0305(3) Uani 1 1 d . . . . .
C8 C 0.89012(14) -0.17558(13) 0.68298(10) 0.0299(3) Uani 1 1 d . . . . .
C9 C 1.02335(13) -0.11897(13) 0.76781(8) 0.0253(3) Uani 1 1 d . . . . .
C10 C 1.07660(13) -0.02963(12) 0.78259(8) 0.0248(3) Uani 1 1 d . . . . .
C11 C 1.13516(15) -0.04829(15) 0.85584(9) 0.0320(3) Uani 1 1 d . . . . .
C12 C 1.14403(16) -0.15314(16) 0.91211(10) 0.0385(4) Uani 1 1 d . . . . .
C13 C 1.09755(16) -0.24173(15) 0.89509(10) 0.0380(4) Uani 1 1 d . . . . .
C14 C 1.03767(15) -0.22497(14) 0.82264(10) 0.0333(3) Uani 1 1 d . . . . .
C15 C 0.48167(13) 0.02349(12) 0.72926(8) 0.0232(3) Uani 1 1 d . . . . .
C16 C 0.55297(13) -0.01577(12) 0.80785(8) 0.0224(3) Uani 1 1 d . . . . .
C17 C 0.67967(14) -0.00329(13) 0.81426(9) 0.0271(3) Uani 1 1 d . . . . .
C18 C 0.74743(14) -0.05005(13) 0.88380(8) 0.0279(3) Uani 1 1 d . . . . .
C19 C 0.75746(14) -0.16806(14) 1.02088(8) 0.0288(3) Uani 1 1 d . . . . .
C20 C 0.69920(15) -0.22893(14) 1.08007(9) 0.0306(3) Uani 1 1 d . . . . .
C21 C 0.57031(15) -0.23117(14) 1.06956(9) 0.0315(3) Uani 1 1 d . . . . .
C22 C 0.50271(14) -0.17485(13) 1.00045(8) 0.0285(3) Uani 1 1 d . . . . .
C23 C 0.56208(13) -0.11494(12) 0.93733(8) 0.0227(3) Uani 1 1 d . . . . .
C24 C 0.69069(13) -0.10991(12) 0.94824(8) 0.0240(3) Uani 1 1 d . . . . .
C25 C 0.42059(14) 0.23940(13) 0.70898(9) 0.0264(3) Uani 1 1 d . . . . .
C26 C 0.48439(13) 0.33796(12) 0.70792(8) 0.0236(3) Uani 1 1 d . . . . .
C27 C 0.60486(14) 0.33732(13) 0.67297(9) 0.0298(3) Uani 1 1 d . . . . .
C28 C 0.65969(15) 0.42572(14) 0.67870(9) 0.0308(3) Uani 1 1 d . . . . .
C29 C 0.64982(16) 0.60662(13) 0.73237(9) 0.0323(3) Uani 1 1 d . . . . .
C30 C 0.58261(17) 0.69039(14) 0.77280(10) 0.0365(4) Uani 1 1 d . . . . .
C31 C 0.45836(18) 0.68857(15) 0.80180(10) 0.0412(4) Uani 1 1 d . . . . .
C32 C 0.40532(17) 0.60054(14) 0.79145(10) 0.0370(4) Uani 1 1 d . . . . .
C33 C 0.47375(14) 0.51133(12) 0.75106(8) 0.0269(3) Uani 1 1 d . . . . .
C34 C 0.59615(14) 0.51549(12) 0.71977(8) 0.0263(3) Uani 1 1 d . . . . .
C35 C 1.11286(14) 0.06950(13) 0.64750(8) 0.0261(3) Uani 1 1 d . . . . .
C36 C 1.03040(13) 0.16662(12) 0.58442(8) 0.0246(3) Uani 1 1 d . . . . .
C37 C 0.89859(14) 0.17102(14) 0.57307(9) 0.0310(3) Uani 1 1 d . . . . .
C38 C 0.82722(15) 0.25269(14) 0.51254(9) 0.0331(3) Uani 1 1 d . . . . .
C39 C 0.82030(15) 0.41697(14) 0.39558(9) 0.0337(3) Uani 1 1 d . . . . .
C40 C 0.88203(15) 0.49125(14) 0.34872(10) 0.0335(3) Uani 1 1 d . . . . .
C41 C 1.00935(15) 0.48772(13) 0.36841(9) 0.0325(3) Uani 1 1 d . . . . .
C42 C 1.07421(14) 0.40855(13) 0.43309(9) 0.0292(3) Uani 1 1 d . . . . .
C43 C 1.01483(13) 0.32727(12) 0.48073(8) 0.0245(3) Uani 1 1 d . . . . .
C44 C 0.88475(14) 0.33343(13) 0.46250(8) 0.0276(3) Uani 1 1 d . . . . .
C45 C 1.08326(14) 0.18005(13) 0.75084(9) 0.0261(3) Uani 1 1 d . . . . .
C46 C 0.97988(13) 0.23956(12) 0.80214(8) 0.0232(3) Uani 1 1 d . . . . .
C47 C 0.86513(14) 0.20492(13) 0.81882(9) 0.0281(3) Uani 1 1 d . . . . .
C48 C 0.77284(15) 0.26467(14) 0.86293(9) 0.0312(3) Uani 1 1 d . . . . .
C49 C 0.70115(17) 0.43197(15) 0.93485(9) 0.0389(4) Uani 1 1 d . . . . .
C50 C 0.7263(2) 0.52620(16) 0.95789(10) 0.0473(5) Uani 1 1 d . . . . .
C51 C 0.8442(2) 0.55411(16) 0.93877(11) 0.0479(5) Uani 1 1 d . . . . .
C52 C 0.93506(19) 0.48840(15) 0.89647(10) 0.0402(4) Uani 1 1 d . . . . .
C53 C 0.91100(14) 0.39095(13) 0.87090(8) 0.0282(3) Uani 1 1 d . . . . .
C54 C 0.79299(14) 0.36204(13) 0.89032(8) 0.0295(3) Uani 1 1 d . . . . .
H1 H 0.3713(17) 0.2982(16) 0.5607(10) 0.047(5) Uiso 1 1 d . . . . .
H2 H 0.4086(16) 0.3073(16) 0.4269(10) 0.039(5) Uiso 1 1 d . . . . .
H3 H 0.5749(17) 0.1552(16) 0.3818(11) 0.044(5) Uiso 1 1 d . . . . .
H4 H 0.7048(16) -0.0054(15) 0.4776(9) 0.036(4) Uiso 1 1 d . . . . .
H5 H 0.8543(15) -0.0763(13) 0.5685(9) 0.026(4) Uiso 1 1 d . . . . .
H6 H 0.7678(16) -0.1751(15) 0.5910(9) 0.043(5) Uiso 1 1 d . . . . .
H7 H 0.9560(16) -0.2520(15) 0.6735(9) 0.034(4) Uiso 1 1 d . . . . .
H8 H 0.8338(16) -0.1948(15) 0.7303(9) 0.037(4) Uiso 1 1 d . . . . .
H9 H 1.1713(15) 0.0126(14) 0.8680(9) 0.030(4) Uiso 1 1 d . . . . .
H10 H 1.1867(19) -0.1620(17) 0.9635(11) 0.058(6) Uiso 1 1 d . . . . .
H11 H 1.1072(17) -0.3177(17) 0.9354(11) 0.051(5) Uiso 1 1 d . . . . .
H12 H 1.0034(16) -0.2822(15) 0.8098(9) 0.038(5) Uiso 1 1 d . . . . .
H13 H 0.5142(14) -0.0397(13) 0.6981(8) 0.022(4) Uiso 1 1 d . . . . .
H14 H 0.3885(15) 0.0318(14) 0.7380(9) 0.030(4) Uiso 1 1 d . . . . .
H15 H 0.7169(16) 0.0353(14) 0.7675(9) 0.035(4) Uiso 1 1 d . . . . .
H16 H 0.8349(16) -0.0431(14) 0.8908(9) 0.033(4) Uiso 1 1 d . . . . .
H17 H 0.8507(16) -0.1656(15) 1.0276(9) 0.039(4) Uiso 1 1 d . . . . .
H18 H 0.7455(15) -0.2746(14) 1.1307(9) 0.033(4) Uiso 1 1 d . . . . .
H19 H 0.5293(16) -0.2760(15) 1.1127(10) 0.039(5) Uiso 1 1 d . . . . .
H20 H 0.4104(15) -0.1769(13) 0.9933(8) 0.028(4) Uiso 1 1 d . . . . .
H21 H 0.4048(15) 0.2083(14) 0.7654(10) 0.033(4) Uiso 1 1 d . . . . .
H22 H 0.3319(15) 0.2742(13) 0.6795(8) 0.027(4) Uiso 1 1 d . . . . .
H23 H 0.6475(16) 0.2758(15) 0.6441(9) 0.038(4) Uiso 1 1 d . . . . .
H24 H 0.7454(16) 0.4275(15) 0.6542(9) 0.038(4) Uiso 1 1 d . . . . .
H25 H 0.7400(17) 0.6086(15) 0.7121(9) 0.041(5) Uiso 1 1 d . . . . .
H26 H 0.6205(17) 0.7559(16) 0.7824(10) 0.043(5) Uiso 1 1 d . . . . .
H27 H 0.4115(18) 0.7491(17) 0.8307(11) 0.053(5) Uiso 1 1 d . . . . .
H28 H 0.3230(18) 0.5953(16) 0.8110(10) 0.046(5) Uiso 1 1 d . . . . .
H29 H 1.1160(14) -0.0119(14) 0.6364(8) 0.029(4) Uiso 1 1 d . . . . .
H30 H 1.2044(16) 0.0768(14) 0.6443(9) 0.031(4) Uiso 1 1 d . . . . .
H31 H 0.8624(15) 0.1124(14) 0.6089(9) 0.032(4) Uiso 1 1 d . . . . .
H32 H 0.7345(17) 0.2545(15) 0.5026(9) 0.039(4) Uiso 1 1 d . . . . .
H33 H 0.7310(17) 0.4168(15) 0.3813(9) 0.039(5) Uiso 1 1 d . . . . .
H34 H 0.8390(16) 0.5446(15) 0.2992(10) 0.037(4) Uiso 1 1 d . . . . .
H35 H 1.0519(16) 0.5433(15) 0.3346(10) 0.040(5) Uiso 1 1 d . . . . .
H36 H 1.1637(17) 0.4065(15) 0.4486(9) 0.043(5) Uiso 1 1 d . . . . .
H37 H 1.1699(16) 0.1607(14) 0.7789(9) 0.030(4) Uiso 1 1 d . . . . .
H38 H 1.0851(14) 0.2412(14) 0.7020(9) 0.028(4) Uiso 1 1 d . . . . .
H39 H 0.8537(15) 0.1373(14) 0.7984(9) 0.032(4) Uiso 1 1 d . . . . .
H40 H 0.6874(18) 0.2417(16) 0.8757(10) 0.053(5) Uiso 1 1 d . . . . .
H41 H 0.6189(18) 0.4086(16) 0.9478(10) 0.051(5) Uiso 1 1 d . . . . .
H42 H 0.6616(18) 0.5752(17) 0.9896(10) 0.051(5) Uiso 1 1 d . . . . .
H43 H 0.8610(18) 0.6200(18) 0.9561(11) 0.055(5) Uiso 1 1 d . . . . .
H44 H 1.0203(19) 0.5046(17) 0.8844(10) 0.052(5) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3741(16) . ?
O1 C7 1.4306(16) . ?
O2 C9 1.3752(17) . ?
O2 C8 1.4315(17) . ?
N1 C2 1.4140(17) . ?
N1 C25 1.4554(17) . ?
N1 C15 1.4687(17) . ?
N2 C10 1.4210(18) . ?
N2 C45 1.4535(17) . ?
N2 C35 1.4723(17) . ?
N3 C16 1.3167(17) . ?
N3 C23 1.3716(17) . ?
N4 C26 1.3223(17) . ?
N4 C33 1.3732(18) . ?
N5 C36 1.3187(17) . ?
N5 C43 1.3743(18) . ?
N6 C46 1.3224(17) . ?
N6 C53 1.3703(18) . ?
C1 C6 1.382(2) . ?
C1 C2 1.4144(19) . ?
C2 C3 1.389(2) . ?
C3 C4 1.396(2) . ?
C3 H1 0.987(19) . ?
C4 C5 1.375(2) . ?
C4 H2 0.974(17) . ?
C5 C6 1.388(2) . ?
C5 H3 1.010(18) . ?
C6 H4 0.979(17) . ?
C7 C8 1.497(2) . ?
C7 H5 0.995(15) . ?
C7 H6 1.028(17) . ?
C8 H7 1.021(17) . ?
C8 H8 1.029(17) . ?
C9 C14 1.384(2) . ?
C9 C10 1.4108(19) . ?
C10 C11 1.388(2) . ?
C11 C12 1.395(2) . ?
C11 H9 0.975(16) . ?
C12 C13 1.373(2) . ?
C12 H10 0.991(19) . ?
C13 C14 1.386(2) . ?
C13 H11 1.001(19) . ?
C14 H12 0.927(17) . ?
C15 C16 1.5087(19) . ?
C15 H13 0.996(15) . ?
C15 H14 0.985(16) . ?
C16 C17 1.4191(18) . ?
C17 C18 1.361(2) . ?
C17 H15 0.977(17) . ?
C18 C24 1.4117(19) . ?
C18 H16 0.979(16) . ?
C19 C20 1.367(2) . ?
C19 C24 1.416(2) . ?
C19 H17 1.021(17) . ?
C20 C21 1.410(2) . ?
C20 H18 0.997(16) . ?
C21 C22 1.367(2) . ?
C21 H19 0.990(17) . ?
C22 C23 1.4125(19) . ?
C22 H20 1.010(15) . ?
C23 C24 1.4189(18) . ?
C25 C26 1.5120(19) . ?
C25 H21 0.999(16) . ?
C25 H22 1.031(15) . ?
C26 C27 1.4071(19) . ?
C27 C28 1.364(2) . ?
C27 H23 0.973(17) . ?
C28 C34 1.411(2) . ?
C28 H24 1.004(17) . ?
C29 C30 1.364(2) . ?
C29 C34 1.420(2) . ?
C29 H25 1.022(18) . ?
C30 C31 1.412(2) . ?
C30 H26 1.019(17) . ?
C31 C32 1.370(2) . ?
C31 H27 0.976(19) . ?
C32 C33 1.413(2) . ?
C32 H28 0.948(19) . ?
C33 C34 1.413(2) . ?
C35 C36 1.509(2) . ?
C35 H29 1.017(16) . ?
C35 H30 1.009(16) . ?
C36 C37 1.4194(19) . ?
C37 C38 1.357(2) . ?
C37 H31 0.988(16) . ?
C38 C44 1.416(2) . ?
C38 H32 1.009(17) . ?
C39 C40 1.368(2) . ?
C39 C44 1.414(2) . ?
C39 H33 0.999(17) . ?
C40 C41 1.407(2) . ?
C40 H34 0.995(16) . ?
C41 C42 1.369(2) . ?
C41 H35 0.989(17) . ?
C42 C43 1.4138(19) . ?
C42 H36 0.999(17) . ?
C43 C44 1.4203(19) . ?
C45 C46 1.5097(19) . ?
C45 H37 1.010(15) . ?
C45 H38 0.999(15) . ?
C46 C47 1.4072(19) . ?
C47 C48 1.361(2) . ?
C47 H39 0.983(16) . ?
C48 C54 1.413(2) . ?
C48 H40 1.032(19) . ?
C49 C50 1.363(3) . ?
C49 C54 1.420(2) . ?
C49 H41 1.002(19) . ?
C50 C51 1.408(3) . ?
C50 H42 1.003(19) . ?
C51 C52 1.365(2) . ?
C51 H43 0.96(2) . ?
C52 C53 1.415(2) . ?
C52 H44 0.993(19) . ?
C53 C54 1.415(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
C1 O1 C7 118.33(11) . . ?
C9 O2 C8 118.04(11) . . ?
C2 N1 C25 118.33(11) . . ?
C2 N1 C15 117.01(11) . . ?
C25 N1 C15 111.26(11) . . ?
C10 N2 C45 117.53(11) . . ?
C10 N2 C35 117.04(11) . . ?
C45 N2 C35 110.59(11) . . ?
C16 N3 C23 117.86(11) . . ?
C26 N4 C33 118.04(12) . . ?
C36 N5 C43 117.74(12) . . ?
C46 N6 C53 117.72(12) . . ?
O1 C1 C6 124.08(13) . . ?
O1 C1 C2 114.94(11) . . ?
C6 C1 C2 120.96(13) . . ?
C3 C2 N1 123.27(13) . . ?
C3 C2 C1 117.63(13) . . ?
N1 C2 C1 118.94(12) . . ?
C2 C3 C4 121.03(15) . . ?
C2 C3 H1 119.7(10) . . ?
C4 C3 H1 119.3(10) . . ?
C5 C4 C3 120.16(15) . . ?
C5 C4 H2 122.0(10) . . ?
C3 C4 H2 117.9(10) . . ?
C4 C5 C6 120.06(15) . . ?
C4 C5 H3 120.0(10) . . ?
C6 C5 H3 119.9(10) . . ?
C1 C6 C5 119.91(15) . . ?
C1 C6 H4 120.0(9) . . ?
C5 C6 H4 120.1(9) . . ?
O1 C7 C8 106.75(12) . . ?
O1 C7 H5 108.7(9) . . ?
C8 C7 H5 111.2(8) . . ?
O1 C7 H6 107.2(10) . . ?
C8 C7 H6 111.5(9) . . ?
H5 C7 H6 111.2(12) . . ?
O2 C8 C7 106.96(12) . . ?
O2 C8 H7 110.7(9) . . ?
C7 C8 H7 109.5(9) . . ?
O2 C8 H8 108.8(9) . . ?
C7 C8 H8 110.2(9) . . ?
H7 C8 H8 110.7(13) . . ?
O2 C9 C14 123.33(13) . . ?
O2 C9 C10 115.96(12) . . ?
C14 C9 C10 120.69(13) . . ?
C11 C10 C9 117.69(13) . . ?
C11 C10 N2 122.60(13) . . ?
C9 C10 N2 119.48(12) . . ?
C10 C11 C12 121.13(15) . . ?
C10 C11 H9 119.5(9) . . ?
C12 C11 H9 119.4(9) . . ?
C13 C12 C11 120.25(15) . . ?
C13 C12 H10 121.8(11) . . ?
C11 C12 H10 118.0(11) . . ?
C12 C13 C14 119.76(15) . . ?
C12 C13 H11 119.4(10) . . ?
C14 C13 H11 120.8(10) . . ?
C9 C14 C13 120.30(15) . . ?
C9 C14 H12 117.8(10) . . ?
C13 C14 H12 121.9(10) . . ?
N1 C15 C16 112.77(11) . . ?
N1 C15 H13 107.1(8) . . ?
C16 C15 H13 109.3(8) . . ?
N1 C15 H14 111.1(9) . . ?
C16 C15 H14 108.9(9) . . ?
H13 C15 H14 107.6(12) . . ?
N3 C16 C17 123.27(13) . . ?
N3 C16 C15 116.43(12) . . ?
C17 C16 C15 120.20(12) . . ?
C18 C17 C16 119.26(13) . . ?
C18 C17 H15 122.2(9) . . ?
C16 C17 H15 118.5(9) . . ?
C17 C18 C24 119.58(13) . . ?
C17 C18 H16 121.9(9) . . ?
C24 C18 H16 118.6(9) . . ?
C20 C19 C24 120.56(14) . . ?
C20 C19 H17 120.8(9) . . ?
C24 C19 H17 118.7(9) . . ?
C19 C20 C21 119.82(14) . . ?
C19 C20 H18 122.3(9) . . ?
C21 C20 H18 117.8(9) . . ?
C22 C21 C20 121.04(14) . . ?
C22 C21 H19 119.8(9) . . ?
C20 C21 H19 119.1(9) . . ?
C21 C22 C23 120.34(13) . . ?
C21 C22 H20 120.6(8) . . ?
C23 C22 H20 119.0(8) . . ?
N3 C23 C22 118.56(12) . . ?
N3 C23 C24 122.58(12) . . ?
C22 C23 C24 118.83(12) . . ?
C18 C24 C19 123.24(13) . . ?
C18 C24 C23 117.36(12) . . ?
C19 C24 C23 119.35(13) . . ?
N1 C25 C26 114.87(11) . . ?
N1 C25 H21 104.4(9) . . ?
C26 C25 H21 106.4(9) . . ?
N1 C25 H22 112.5(8) . . ?
C26 C25 H22 110.0(8) . . ?
H21 C25 H22 108.1(12) . . ?
N4 C26 C27 123.28(13) . . ?
N4 C26 C25 114.04(12) . . ?
C27 C26 C25 122.64(12) . . ?
C28 C27 C26 119.04(14) . . ?
C28 C27 H23 120.4(10) . . ?
C26 C27 H23 120.5(10) . . ?
C27 C28 C34 119.98(14) . . ?
C27 C28 H24 120.6(9) . . ?
C34 C28 H24 119.4(10) . . ?
C30 C29 C34 120.26(15) . . ?
C30 C29 H25 119.7(10) . . ?
C34 C29 H25 120.0(10) . . ?
C29 C30 C31 120.56(15) . . ?
C29 C30 H26 120.9(10) . . ?
C31 C30 H26 118.6(10) . . ?
C32 C31 C30 120.30(15) . . ?
C32 C31 H27 120.1(11) . . ?
C30 C31 H27 119.6(11) . . ?
C31 C32 C33 120.37(16) . . ?
C31 C32 H28 122.8(11) . . ?
C33 C32 H28 116.8(11) . . ?
N4 C33 C32 118.31(14) . . ?
N4 C33 C34 122.37(13) . . ?
C32 C33 C34 119.31(14) . . ?
C28 C34 C33 117.24(13) . . ?
C28 C34 C29 123.59(14) . . ?
C33 C34 C29 119.16(13) . . ?
N2 C35 C36 110.64(11) . . ?
N2 C35 H29 109.8(9) . . ?
C36 C35 H29 109.0(8) . . ?
N2 C35 H30 111.5(9) . . ?
C36 C35 H30 108.3(9) . . ?
H29 C35 H30 107.5(12) . . ?
N5 C36 C37 123.25(13) . . ?
N5 C36 C35 117.25(12) . . ?
C37 C36 C35 119.49(12) . . ?
C38 C37 C36 119.47(14) . . ?
C38 C37 H31 122.0(9) . . ?
C36 C37 H31 118.5(9) . . ?
C37 C38 C44 119.50(14) . . ?
C37 C38 H32 120.2(9) . . ?
C44 C38 H32 120.3(9) . . ?
C40 C39 C44 120.64(15) . . ?
C40 C39 H33 120.7(10) . . ?
C44 C39 H33 118.6(10) . . ?
C39 C40 C41 119.96(15) . . ?
C39 C40 H34 120.2(10) . . ?
C41 C40 H34 119.8(10) . . ?
C42 C41 C40 120.88(14) . . ?
C42 C41 H35 120.1(9) . . ?
C40 C41 H35 119.0(9) . . ?
C41 C42 C43 120.38(14) . . ?
C41 C42 H36 121.8(10) . . ?
C43 C42 H36 117.8(10) . . ?
N5 C43 C42 118.61(12) . . ?
N5 C43 C44 122.58(12) . . ?
C42 C43 C44 118.79(13) . . ?
C39 C44 C38 123.42(14) . . ?
C39 C44 C43 119.26(13) . . ?
C38 C44 C43 117.31(13) . . ?
N2 C45 C46 114.54(11) . . ?
N2 C45 H37 114.2(9) . . ?
C46 C45 H37 107.5(9) . . ?
N2 C45 H38 106.4(8) . . ?
C46 C45 H38 107.2(9) . . ?
H37 C45 H38 106.4(12) . . ?
N6 C46 C47 123.17(13) . . ?
N6 C46 C45 114.64(12) . . ?
C47 C46 C45 122.14(12) . . ?
C48 C47 C46 119.72(13) . . ?
C48 C47 H39 121.3(9) . . ?
C46 C47 H39 119.0(9) . . ?
C47 C48 C54 119.33(14) . . ?
C47 C48 H40 121.4(10) . . ?
C54 C48 H40 119.3(10) . . ?
C50 C49 C54 120.26(17) . . ?
C50 C49 H41 122.8(11) . . ?
C54 C49 H41 116.9(11) . . ?
C49 C50 C51 120.37(16) . . ?
C49 C50 H42 120.2(11) . . ?
C51 C50 H42 119.4(11) . . ?
C52 C51 C50 120.98(17) . . ?
C52 C51 H43 119.6(12) . . ?
C50 C51 H43 119.4(12) . . ?
C51 C52 C53 119.93(17) . . ?
C51 C52 H44 122.1(11) . . ?
C53 C52 H44 117.9(11) . . ?
N6 C53 C54 122.74(13) . . ?
N6 C53 C52 117.90(14) . . ?
C54 C53 C52 119.36(14) . . ?
C48 C54 C53 117.32(13) . . ?
C48 C54 C49 123.58(15) . . ?
C53 C54 C49 119.10(14) . . ?

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
C7 O1 C1 C6 -1.24(19) . . . . ?
C7 O1 C1 C2 -179.40(12) . . . . ?
C25 N1 C2 C3 -11.35(19) . . . . ?
C15 N1 C2 C3 126.14(15) . . . . ?
C25 N1 C2 C1 164.00(12) . . . . ?
C15 N1 C2 C1 -58.51(16) . . . . ?
O1 C1 C2 C3 172.74(12) . . . . ?
C6 C1 C2 C3 -5.5(2) . . . . ?
O1 C1 C2 N1 -2.87(17) . . . . ?
C6 C1 C2 N1 178.91(13) . . . . ?
N1 C2 C3 C4 177.45(13) . . . . ?
C1 C2 C3 C4 2.0(2) . . . . ?
C2 C3 C4 C5 1.9(2) . . . . ?
C3 C4 C5 C6 -2.6(2) . . . . ?
O1 C1 C6 C5 -173.12(13) . . . . ?
C2 C1 C6 C5 4.9(2) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C1 O1 C7 C8 169.31(11) . . . . ?
C9 O2 C8 C7 170.63(11) . . . . ?
O1 C7 C8 O2 -72.52(14) . . . . ?
C8 O2 C9 C14 3.1(2) . . . . ?
C8 O2 C9 C10 -175.04(12) . . . . ?
O2 C9 C10 C11 173.69(12) . . . . ?
C14 C9 C10 C11 -4.5(2) . . . . ?
O2 C9 C10 N2 -1.01(18) . . . . ?
C14 C9 C10 N2 -179.21(13) . . . . ?
C45 N2 C10 C11 -10.70(19) . . . . ?
C35 N2 C10 C11 124.64(15) . . . . ?
C45 N2 C10 C9 163.73(12) . . . . ?
C35 N2 C10 C9 -60.93(17) . . . . ?
C9 C10 C11 C12 1.6(2) . . . . ?
N2 C10 C11 C12 176.16(14) . . . . ?
C10 C11 C12 C13 1.7(3) . . . . ?
C11 C12 C13 C14 -2.2(3) . . . . ?
O2 C9 C14 C13 -173.97(14) . . . . ?
C10 C9 C14 C13 4.1(2) . . . . ?
C12 C13 C14 C9 -0.7(3) . . . . ?
C2 N1 C15 C16 140.72(12) . . . . ?
C25 N1 C15 C16 -78.94(14) . . . . ?
C23 N3 C16 C17 -3.07(19) . . . . ?
C23 N3 C16 C15 173.23(11) . . . . ?
N1 C15 C16 N3 144.54(12) . . . . ?
N1 C15 C16 C17 -39.04(17) . . . . ?
N3 C16 C17 C18 2.7(2) . . . . ?
C15 C16 C17 C18 -173.48(13) . . . . ?
C16 C17 C18 C24 -0.1(2) . . . . ?
C24 C19 C20 C21 -1.7(2) . . . . ?
C19 C20 C21 C22 1.0(2) . . . . ?
C20 C21 C22 C23 1.2(2) . . . . ?
C16 N3 C23 C22 -177.16(12) . . . . ?
C16 N3 C23 C24 0.95(18) . . . . ?
C21 C22 C23 N3 175.44(13) . . . . ?
C21 C22 C23 C24 -2.7(2) . . . . ?
C17 C18 C24 C19 175.61(13) . . . . ?
C17 C18 C24 C23 -1.9(2) . . . . ?
C20 C19 C24 C18 -177.22(14) . . . . ?
C20 C19 C24 C23 0.2(2) . . . . ?
N3 C23 C24 C18 1.49(19) . . . . ?
C22 C23 C24 C18 179.59(13) . . . . ?
N3 C23 C24 C19 -176.08(12) . . . . ?
C22 C23 C24 C19 2.01(19) . . . . ?
C2 N1 C25 C26 -78.38(16) . . . . ?
C15 N1 C25 C26 141.86(12) . . . . ?
C33 N4 C26 C27 -1.7(2) . . . . ?
C33 N4 C26 C25 176.12(12) . . . . ?
N1 C25 C26 N4 -168.59(12) . . . . ?
N1 C25 C26 C27 9.3(2) . . . . ?
N4 C26 C27 C28 1.6(2) . . . . ?
C25 C26 C27 C28 -176.02(14) . . . . ?
C26 C27 C28 C34 0.5(2) . . . . ?
C34 C29 C30 C31 -0.8(2) . . . . ?
C29 C30 C31 C32 1.8(3) . . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C26 N4 C33 C32 -179.14(13) . . . . ?
C26 N4 C33 C34 -0.3(2) . . . . ?
C31 C32 C33 N4 177.38(14) . . . . ?
C31 C32 C33 C34 -1.5(2) . . . . ?
C27 C28 C34 C33 -2.3(2) . . . . ?
C27 C28 C34 C29 176.27(14) . . . . ?
N4 C33 C34 C28 2.3(2) . . . . ?
C32 C33 C34 C28 -178.88(14) . . . . ?
N4 C33 C34 C29 -176.38(13) . . . . ?
C32 C33 C34 C29 2.4(2) . . . . ?
C30 C29 C34 C28 -179.90(14) . . . . ?
C30 C29 C34 C33 -1.3(2) . . . . ?
C10 N2 C35 C36 147.95(12) . . . . ?
C45 N2 C35 C36 -73.80(14) . . . . ?
C43 N5 C36 C37 -2.8(2) . . . . ?
C43 N5 C36 C35 176.15(11) . . . . ?
N2 C35 C36 N5 119.37(13) . . . . ?
N2 C35 C36 C37 -61.63(17) . . . . ?
N5 C36 C37 C38 3.9(2) . . . . ?
C35 C36 C37 C38 -175.05(14) . . . . ?
C36 C37 C38 C44 -1.0(2) . . . . ?
C44 C39 C40 C41 -2.1(2) . . . . ?
C39 C40 C41 C42 1.6(2) . . . . ?
C40 C41 C42 C43 1.0(2) . . . . ?
C36 N5 C43 C42 -178.90(12) . . . . ?
C36 N5 C43 C44 -0.98(19) . . . . ?
C41 C42 C43 N5 174.91(13) . . . . ?
C41 C42 C43 C44 -3.1(2) . . . . ?
C40 C39 C44 C38 -178.85(15) . . . . ?
C40 C39 C44 C43 0.0(2) . . . . ?
C37 C38 C44 C39 176.42(15) . . . . ?
C37 C38 C44 C43 -2.4(2) . . . . ?
N5 C43 C44 C39 -175.32(13) . . . . ?
C42 C43 C44 C39 2.6(2) . . . . ?
N5 C43 C44 C38 3.6(2) . . . . ?
C42 C43 C44 C38 -178.50(13) . . . . ?
C10 N2 C45 C46 -73.64(16) . . . . ?
C35 N2 C45 C46 148.34(12) . . . . ?
C53 N6 C46 C47 -0.5(2) . . . . ?
C53 N6 C46 C45 176.91(12) . . . . ?
N2 C45 C46 N6 177.95(12) . . . . ?
N2 C45 C46 C47 -4.6(2) . . . . ?
N6 C46 C47 C48 -0.2(2) . . . . ?
C45 C46 C47 C48 -177.47(14) . . . . ?
C46 C47 C48 C54 1.0(2) . . . . ?
C54 C49 C50 C51 -0.9(3) . . . . ?
C49 C50 C51 C52 0.5(3) . . . . ?
C50 C51 C52 C53 0.3(3) . . . . ?
C46 N6 C53 C54 0.5(2) . . . . ?
C46 N6 C53 C52 -178.75(13) . . . . ?
C51 C52 C53 N6 178.65(15) . . . . ?
C51 C52 C53 C54 -0.6(2) . . . . ?
C47 C48 C54 C53 -1.0(2) . . . . ?
C47 C48 C54 C49 178.25(14) . . . . ?
N6 C53 C54 C48 0.2(2) . . . . ?
C52 C53 C54 C48 179.48(14) . . . . ?
N6 C53 C54 C49 -179.03(13) . . . . ?
C52 C53 C54 C49 0.2(2) . . . . ?
C50 C49 C54 C48 -178.65(15) . . . . ?
C50 C49 C54 C53 0.6(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_EGTQ-Cd(ClO4)2-160807
_database_code_depnum_ccdc_archive 'CCDC 1880576'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C47 H48 Cd Cl2 N6 O11'
_chemical_formula_moiety         'C47 H48 Cd Cl2 N6 O11'
_chemical_formula_weight         1056.25
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.0758(14)
_cell_length_b                   13.7776(16)
_cell_length_c                   14.882(2)
_cell_angle_alpha                87.257(3)
_cell_angle_beta                 89.363(3)
_cell_angle_gamma                75.001(3)
_cell_volume                     2191.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6136
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084.00
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.871

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            21773
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9852
_reflns_number_gt                9270
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0919
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9852
_refine_ls_number_parameters     609
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0446P)²+3.7403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cd1 Cd 0.22896(2) 0.20417(2) 0.27576(2) 0.02067(6) Uani 1 1 d . . . . .
Cl1 Cl 0.38237(5) 0.69748(4) 0.31617(4) 0.02230(11) Uani 1 1 d . . . . .
Cl2 Cl -0.20528(8) 0.00280(8) 0.11749(5) 0.0542(2) Uani 1 1 d . . . . .
O1 O 0.32110(16) 0.03621(12) 0.22788(11) 0.0236(3) Uani 1 1 d . . . . .
O2 O 0.42012(16) 0.06844(13) 0.38243(12) 0.0263(4) Uani 1 1 d . . . . .
O3 O 0.28664(18) 0.76771(14) 0.26531(14) 0.0343(4) Uani 1 1 d . . . . .
O4 O 0.34081(19) 0.60943(14) 0.34130(13) 0.0325(4) Uani 1 1 d . . . . .
O5 O 0.4097(2) 0.74364(17) 0.39570(15) 0.0450(5) Uani 1 1 d . . . . .
O6 O 0.49396(18) 0.66838(16) 0.26242(14) 0.0380(5) Uani 1 1 d . . . . .
O7 O -0.2991(2) -0.0382(2) 0.08211(18) 0.0535(6) Uani 1 1 d . . . . .
O8 O -0.1674(3) 0.0666(2) 0.05131(18) 0.0611(7) Uani 1 1 d . . . . .
O9 O -0.0945(3) -0.0819(3) 0.1378(3) 0.1010(14) Uani 1 1 d . . . . .
O10 O -0.2410(5) 0.0467(4) 0.1967(3) 0.139(2) Uani 1 1 d . . . . .
O11 O 0.6750(2) 0.77587(18) 0.33219(13) 0.0385(5) Uani 1 1 d . . . . .
N1 N 0.09803(18) 0.16144(14) 0.16566(13) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.32699(17) 0.28705(14) 0.38210(12) 0.0166(3) Uani 1 1 d . . . . .
N3 N 0.05757(17) 0.15811(14) 0.34846(13) 0.0186(4) Uani 1 1 d . . . . .
N4 N 0.11382(18) 0.36183(15) 0.12754(13) 0.0211(4) Uani 1 1 d . . . . .
N5 N 0.37851(17) 0.27977(14) 0.19950(13) 0.0183(4) Uani 1 1 d . . . . .
N6 N 0.06417(17) 0.37141(14) 0.38030(12) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.1201(2) 0.04940(17) 0.16725(16) 0.0216(4) Uani 1 1 d . . . . .
H1A H 0.075356 0.031156 0.116054 0.026 Uiso 1 1 calc R U . . .
H1B H 0.084974 0.026616 0.223448 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2563(2) -0.00425(17) 0.16167(16) 0.0225(5) Uani 1 1 d . . . . .
H2A H 0.268453 -0.077406 0.173962 0.027 Uiso 1 1 calc R U . . .
H2B H 0.288828 0.006503 0.100791 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4380(2) -0.03050(19) 0.25553(18) 0.0276(5) Uani 1 1 d . . . . .
H3A H 0.489326 -0.054863 0.202291 0.033 Uiso 1 1 calc R U . . .
H3B H 0.423778 -0.089343 0.290722 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5039(2) 0.0275(2) 0.31241(18) 0.0294(5) Uani 1 1 d . . . . .
H4A H 0.581526 -0.017631 0.338174 0.035 Uiso 1 1 calc R U . . .
H4B H 0.526178 0.082030 0.275579 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4709(2) 0.12515(18) 0.44258(16) 0.0233(5) Uani 1 1 d . . . . .
H5A H 0.560241 0.091407 0.453398 0.028 Uiso 1 1 calc R U . . .
H5B H 0.426714 0.127384 0.500954 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4586(2) 0.23146(17) 0.40528(15) 0.0201(4) Uani 1 1 d . . . . .
H6A H 0.491190 0.269007 0.450225 0.024 Uiso 1 1 calc R U . . .
H6B H 0.510907 0.229013 0.350618 0.024 Uiso 1 1 calc R U . . .
C7 C -0.0304(2) 0.20414(18) 0.19813(15) 0.0217(4) Uani 1 1 d . . . . .
H7A H -0.088953 0.175666 0.164709 0.026 Uiso 1 1 calc R U . . .
H7B H -0.053546 0.277835 0.185479 0.026 Uiso 1 1 calc R U . . .
C8 C -0.0440(2) 0.18268(17) 0.29783(15) 0.0198(4) Uani 1 1 d . . . . .
C9 C -0.1655(2) 0.19180(18) 0.33264(16) 0.0225(5) Uani 1 1 d . . . . .
H9 H -0.235847 0.207676 0.293577 0.027 Uiso 1 1 calc R U . . .
C10 C -0.1805(2) 0.17754(18) 0.42283(17) 0.0238(5) Uani 1 1 d . . . . .
H10 H -0.261933 0.187179 0.447583 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0826(2) 0.12987(19) 0.57345(17) 0.0253(5) Uani 1 1 d . . . . .
H11 H -0.162238 0.138397 0.600947 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0231(2) 0.09986(19) 0.62493(17) 0.0273(5) Uani 1 1 d . . . . .
H12 H 0.016798 0.089331 0.688177 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1415(2) 0.08458(19) 0.58391(17) 0.0266(5) Uani 1 1 d . . . . .
H13 H 0.214640 0.061767 0.619788 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1528(2) 0.10209(18) 0.49307(16) 0.0229(5) Uani 1 1 d . . . . .
H14 H 0.233302 0.090888 0.466505 0.027 Uiso 1 1 calc R U . . .
C15 C 0.0450(2) 0.13667(16) 0.43915(15) 0.0186(4) Uani 1 1 d . . . . .
C16 C -0.0744(2) 0.14835(17) 0.47951(16) 0.0203(4) Uani 1 1 d . . . . .
C17 C 0.1089(2) 0.19804(18) 0.07150(15) 0.0228(5) Uani 1 1 d . . . . .
H17A H 0.032636 0.195621 0.038533 0.027 Uiso 1 1 calc R U . . .
H17B H 0.180645 0.151005 0.043286 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1260(2) 0.30272(18) 0.05929(16) 0.0218(4) Uani 1 1 d . . . . .
C19 C 0.1560(2) 0.3312(2) -0.02939(16) 0.0273(5) Uani 1 1 d . . . . .
H19 H 0.162491 0.286016 -0.076519 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1752(2) 0.4237(2) -0.04611(17) 0.0301(5) Uani 1 1 d . . . . .
H20 H 0.197510 0.443211 -0.104787 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1775(2) 0.5900(2) 0.0126(2) 0.0337(6) Uani 1 1 d . . . . .
H21 H 0.200159 0.612771 -0.044844 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1606(3) 0.6527(2) 0.0824(2) 0.0363(6) Uani 1 1 d . . . . .
H22 H 0.171811 0.718512 0.073389 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1263(2) 0.6200(2) 0.1678(2) 0.0326(6) Uani 1 1 d . . . . .
H23 H 0.113455 0.664385 0.215998 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1115(2) 0.52456(19) 0.18192(18) 0.0271(5) Uani 1 1 d . . . . .
H24 H 0.088965 0.503231 0.239922 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1294(2) 0.45763(18) 0.11073(16) 0.0225(5) Uani 1 1 d . . . . .
C26 C 0.1619(2) 0.4911(2) 0.02454(17) 0.0265(5) Uani 1 1 d . . . . .
C27 C 0.3329(2) 0.38083(16) 0.33165(15) 0.0192(4) Uani 1 1 d . . . . .
H27A H 0.384817 0.415122 0.365647 0.023 Uiso 1 1 calc R U . . .
H27B H 0.247622 0.426240 0.326628 0.023 Uiso 1 1 calc R U . . .
C28 C 0.3868(2) 0.36205(17) 0.23850(15) 0.0183(4) Uani 1 1 d . . . . .
C29 C 0.4437(2) 0.43377(17) 0.19733(16) 0.0222(5) Uani 1 1 d . . . . .
H29 H 0.448147 0.491675 0.227967 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4920(2) 0.41834(18) 0.11285(16) 0.0233(5) Uani 1 1 d . . . . .
H30 H 0.529281 0.466226 0.083780 0.028 Uiso 1 1 calc R U . . .
C31 C 0.5350(2) 0.30977(19) -0.01852(17) 0.0254(5) Uani 1 1 d . . . . .
H31 H 0.571965 0.356143 -0.050379 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5293(2) 0.2236(2) -0.05736(17) 0.0273(5) Uani 1 1 d . . . . .
H32 H 0.560589 0.210788 -0.116517 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4773(2) 0.15353(19) -0.01008(17) 0.0269(5) Uani 1 1 d . . . . .
H33 H 0.476068 0.092550 -0.036810 0.032 Uiso 1 1 calc R U . . .
C34 C 0.4284(2) 0.17225(18) 0.07423(16) 0.0238(5) Uani 1 1 d . . . . .
H34 H 0.393226 0.124220 0.105224 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4296(2) 0.26193(17) 0.11543(15) 0.0184(4) Uani 1 1 d . . . . .
C36 C 0.4865(2) 0.33102(17) 0.06874(16) 0.0207(4) Uani 1 1 d . . . . .
C37 C 0.2584(2) 0.31398(17) 0.46695(14) 0.0188(4) Uani 1 1 d . . . . .
H37A H 0.290005 0.366920 0.494044 0.023 Uiso 1 1 calc R U . . .
H37B H 0.278754 0.254172 0.509053 0.023 Uiso 1 1 calc R U . . .
C38 C 0.1184(2) 0.35072(16) 0.45964(15) 0.0177(4) Uani 1 1 d . . . . .
C39 C 0.0524(2) 0.35913(17) 0.54267(15) 0.0207(4) Uani 1 1 d . . . . .
H39 H 0.096579 0.345690 0.598157 0.025 Uiso 1 1 calc R U . . .
C40 C -0.0746(2) 0.38667(17) 0.54150(15) 0.0220(4) Uani 1 1 d . . . . .
H40 H -0.120412 0.389838 0.596125 0.026 Uiso 1 1 calc R U . . .
C41 C -0.2701(2) 0.44016(18) 0.45113(17) 0.0235(5) Uani 1 1 d . . . . .
H41 H -0.319569 0.441259 0.503807 0.028 Uiso 1 1 calc R U . . .
C42 C -0.3270(2) 0.46715(19) 0.36928(18) 0.0268(5) Uani 1 1 d . . . . .
H42 H -0.415606 0.487688 0.365387 0.032 Uiso 1 1 calc R U . . .
C43 C -0.2543(2) 0.46450(19) 0.29086(17) 0.0258(5) Uani 1 1 d . . . . .
H43 H -0.294283 0.484836 0.234402 0.031 Uiso 1 1 calc R U . . .
C44 C -0.1259(2) 0.43283(18) 0.29491(16) 0.0225(5) Uani 1 1 d . . . . .
H44 H -0.078249 0.429966 0.241174 0.027 Uiso 1 1 calc R U . . .
C45 C -0.0645(2) 0.40452(16) 0.37853(15) 0.0188(4) Uani 1 1 d . . . . .
C46 C -0.1381(2) 0.41060(16) 0.45801(15) 0.0196(4) Uani 1 1 d . . . . .
C47 C 0.7430(3) 0.7600(3) 0.2508(2) 0.0412(7) Uani 1 1 d . . . . .
H47A H 0.783165 0.688084 0.246487 0.049 Uiso 1 1 calc R U . . .
H47B H 0.807058 0.797562 0.249662 0.049 Uiso 1 1 calc R U . . .
H47C H 0.685952 0.783292 0.199801 0.049 Uiso 1 1 calc R U . . .
H11O H 0.618(4) 0.745(3) 0.336(3) 0.067(13) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Cd1 N3 2.3852(19) . ?
Cd1 N1 2.3919(19) . ?
Cd1 O1 2.4132(16) . ?
Cd1 N2 2.4167(18) . ?
Cd1 N5 2.4196(19) . ?
Cl1 O3 1.4317(19) . ?
Cl1 O4 1.4371(18) . ?
Cl1 O5 1.441(2) . ?
Cl1 O6 1.4423(19) . ?
Cl2 O10 1.359(3) . ?
Cl2 O8 1.420(3) . ?
Cl2 O7 1.421(2) . ?
Cl2 O9 1.480(4) . ?
O1 C3 1.432(3) . ?
O1 C2 1.439(3) . ?
O2 C4 1.425(3) . ?
O2 C5 1.426(3) . ?
O11 C47 1.416(4) . ?
O11 H11O 0.84(5) . ?
N1 C7 1.477(3) . ?
N1 C17 1.481(3) . ?
N1 C1 1.498(3) . ?
N2 C37 1.479(3) . ?
N2 C27 1.479(3) . ?
N2 C6 1.497(3) . ?
N3 C8 1.321(3) . ?
N3 C15 1.381(3) . ?
N4 C18 1.316(3) . ?
N4 C25 1.386(3) . ?
N5 C28 1.322(3) . ?
N5 C35 1.374(3) . ?
N6 C38 1.316(3) . ?
N6 C45 1.380(3) . ?
C1 C2 1.502(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.506(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.512(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.414(3) . ?
C9 C10 1.362(3) . ?
C9 H9 0.9500 . ?
C10 C16 1.414(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(4) . ?
C11 C16 1.415(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.421(3) . ?
C17 C18 1.505(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.419(3) . ?
C19 C20 1.357(4) . ?
C19 H19 0.9500 . ?
C20 C26 1.417(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(4) . ?
C21 C26 1.420(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(3) . ?
C27 C28 1.510(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.416(3) . ?
C29 C30 1.365(3) . ?
C29 H29 0.9500 . ?
C30 C36 1.413(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(4) . ?
C31 C36 1.414(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.409(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.422(3) . ?
C37 C38 1.506(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.422(3) . ?
C39 C40 1.360(3) . ?
C39 H39 0.9500 . ?
C40 C46 1.417(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.368(4) . ?
C41 C46 1.416(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.407(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.413(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.422(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
N3 Cd1 N1 70.36(7) . . ?
N3 Cd1 O1 93.40(6) . . ?
N1 Cd1 O1 70.18(6) . . ?
N3 Cd1 N2 108.42(6) . . ?
N1 Cd1 N2 166.19(6) . . ?
O1 Cd1 N2 123.46(6) . . ?
N3 Cd1 N5 170.07(6) . . ?
N1 Cd1 N5 108.75(6) . . ?
O1 Cd1 N5 95.54(6) . . ?
N2 Cd1 N5 69.94(6) . . ?
O3 Cl1 O4 109.61(12) . . ?
O3 Cl1 O5 109.38(13) . . ?
O4 Cl1 O5 109.77(13) . . ?
O3 Cl1 O6 109.73(12) . . ?
O4 Cl1 O6 108.96(12) . . ?
O5 Cl1 O6 109.39(14) . . ?
O10 Cl2 O8 114.1(3) . . ?
O10 Cl2 O7 111.7(2) . . ?
O8 Cl2 O7 110.23(16) . . ?
O10 Cl2 O9 106.3(3) . . ?
O8 Cl2 O9 106.6(2) . . ?
O7 Cl2 O9 107.4(2) . . ?
C3 O1 C2 113.56(17) . . ?
C3 O1 Cd1 127.78(14) . . ?
C2 O1 Cd1 118.64(13) . . ?
C4 O2 C5 113.41(18) . . ?
C47 O11 H11O 113(3) . . ?
C7 N1 C17 109.32(18) . . ?
C7 N1 C1 107.70(18) . . ?
C17 N1 C1 108.34(17) . . ?
C7 N1 Cd1 104.40(13) . . ?
C17 N1 Cd1 117.55(14) . . ?
C1 N1 Cd1 109.12(13) . . ?
C37 N2 C27 108.50(17) . . ?
C37 N2 C6 108.11(17) . . ?
C27 N2 C6 106.86(17) . . ?
C37 N2 Cd1 116.18(13) . . ?
C27 N2 Cd1 102.76(12) . . ?
C6 N2 Cd1 113.82(13) . . ?
C8 N3 C15 118.50(19) . . ?
C8 N3 Cd1 111.72(15) . . ?
C15 N3 Cd1 127.23(14) . . ?
C18 N4 C25 117.6(2) . . ?
C28 N5 C35 118.42(19) . . ?
C28 N5 Cd1 111.29(14) . . ?
C35 N5 Cd1 128.51(14) . . ?
C38 N6 C45 117.34(19) . . ?
N1 C1 C2 112.56(18) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C1 107.45(18) . . ?
O1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C4 107.48(19) . . ?
O1 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
O1 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O2 C4 C3 107.2(2) . . ?
O2 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
O2 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
O2 C5 C6 111.58(19) . . ?
O2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
O2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C5 113.30(18) . . ?
N2 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N1 C7 C8 112.47(18) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C9 123.1(2) . . ?
N3 C8 C7 118.7(2) . . ?
C9 C8 C7 118.2(2) . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C16 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C16 C10 H10 120.1 . . ?
C12 C11 C16 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C16 C11 H11 119.7 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C14 119.5(2) . . ?
N3 C15 C16 121.4(2) . . ?
C14 C15 C16 119.0(2) . . ?
C10 C16 C11 122.9(2) . . ?
C10 C16 C15 117.8(2) . . ?
C11 C16 C15 119.3(2) . . ?
N1 C17 C18 115.80(19) . . ?
N1 C17 H17A 108.3 . . ?
C18 C17 H17A 108.3 . . ?
N1 C17 H17B 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
N4 C18 C19 123.7(2) . . ?
N4 C18 C17 121.0(2) . . ?
C19 C18 C17 115.3(2) . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C26 119.5(2) . . ?
C19 C20 H20 120.2 . . ?
C26 C20 H20 120.2 . . ?
C22 C21 C26 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C26 C21 H21 119.5 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
N4 C25 C26 122.2(2) . . ?
N4 C25 C24 118.9(2) . . ?
C26 C25 C24 118.9(2) . . ?
C25 C26 C20 117.7(2) . . ?
C25 C26 C21 119.0(2) . . ?
C20 C26 C21 123.3(2) . . ?
N2 C27 C28 112.61(18) . . ?
N2 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
N2 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
N5 C28 C29 123.3(2) . . ?
N5 C28 C27 118.53(19) . . ?
C29 C28 C27 118.15(19) . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C36 119.9(2) . . ?
C29 C30 H30 120.1 . . ?
C36 C30 H30 120.1 . . ?
C32 C31 C36 120.7(2) . . ?
C32 C31 H31 119.6 . . ?
C36 C31 H31 119.6 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.7(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
N5 C35 C34 119.7(2) . . ?
N5 C35 C36 121.8(2) . . ?
C34 C35 C36 118.5(2) . . ?
C30 C36 C31 123.1(2) . . ?
C30 C36 C35 117.6(2) . . ?
C31 C36 C35 119.3(2) . . ?
N2 C37 C38 116.34(18) . . ?
N2 C37 H37A 108.2 . . ?
C38 C37 H37A 108.2 . . ?
N2 C37 H37B 108.2 . . ?
C38 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
N6 C38 C39 124.1(2) . . ?
N6 C38 C37 120.39(19) . . ?
C39 C38 C37 115.55(19) . . ?
C40 C39 C38 119.1(2) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C46 119.3(2) . . ?
C39 C40 H40 120.3 . . ?
C46 C40 H40 120.3 . . ?
C42 C41 C46 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C46 C41 H41 119.7 . . ?
C41 C42 C43 120.0(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.9(2) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
N6 C45 C44 119.1(2) . . ?
N6 C45 C46 122.3(2) . . ?
C44 C45 C46 118.6(2) . . ?
C41 C46 C40 122.8(2) . . ?
C41 C46 C45 119.5(2) . . ?
C40 C46 C45 117.8(2) . . ?
O11 C47 H47A 109.5 . . ?
O11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
C7 N1 C1 C2 -163.43(19) . . . . ?
C17 N1 C1 C2 78.4(2) . . . . ?
Cd1 N1 C1 C2 -50.7(2) . . . . ?
C3 O1 C2 C1 156.9(2) . . . . ?
Cd1 O1 C2 C1 -24.9(2) . . . . ?
N1 C1 C2 O1 49.6(3) . . . . ?
C2 O1 C3 C4 171.0(2) . . . . ?
Cd1 O1 C3 C4 -7.1(3) . . . . ?
C5 O2 C4 C3 179.5(2) . . . . ?
O1 C3 C4 O2 54.2(3) . . . . ?
C4 O2 C5 C6 82.2(2) . . . . ?
C37 N2 C6 C5 73.7(2) . . . . ?
C27 N2 C6 C5 -169.71(18) . . . . ?
Cd1 N2 C6 C5 -57.0(2) . . . . ?
O2 C5 C6 N2 55.9(3) . . . . ?
C17 N1 C7 C8 -171.62(18) . . . . ?
C1 N1 C7 C8 70.9(2) . . . . ?
Cd1 N1 C7 C8 -45.0(2) . . . . ?
C15 N3 C8 C9 2.5(3) . . . . ?
Cd1 N3 C8 C9 -160.73(18) . . . . ?
C15 N3 C8 C7 -178.76(19) . . . . ?
Cd1 N3 C8 C7 18.0(2) . . . . ?
N1 C7 C8 N3 19.7(3) . . . . ?
N1 C7 C8 C9 -161.5(2) . . . . ?
N3 C8 C9 C10 1.9(4) . . . . ?
C7 C8 C9 C10 -176.9(2) . . . . ?
C8 C9 C10 C16 -3.6(3) . . . . ?
C16 C11 C12 C13 -1.7(4) . . . . ?
C11 C12 C13 C14 1.9(4) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C8 N3 C15 C14 174.7(2) . . . . ?
Cd1 N3 C15 C14 -25.0(3) . . . . ?
C8 N3 C15 C16 -5.1(3) . . . . ?
Cd1 N3 C15 C16 155.19(16) . . . . ?
C13 C14 C15 N3 177.3(2) . . . . ?
C13 C14 C15 C16 -3.0(3) . . . . ?
C9 C10 C16 C11 -178.5(2) . . . . ?
C9 C10 C16 C15 1.0(3) . . . . ?
C12 C11 C16 C10 178.7(2) . . . . ?
C12 C11 C16 C15 -0.8(3) . . . . ?
N3 C15 C16 C10 3.4(3) . . . . ?
C14 C15 C16 C10 -176.4(2) . . . . ?
N3 C15 C16 C11 -177.1(2) . . . . ?
C14 C15 C16 C11 3.1(3) . . . . ?
C7 N1 C17 C18 79.6(2) . . . . ?
C1 N1 C17 C18 -163.31(19) . . . . ?
Cd1 N1 C17 C18 -39.1(2) . . . . ?
C25 N4 C18 C19 1.1(3) . . . . ?
C25 N4 C18 C17 -179.2(2) . . . . ?
N1 C17 C18 N4 -9.3(3) . . . . ?
N1 C17 C18 C19 170.4(2) . . . . ?
N4 C18 C19 C20 0.9(4) . . . . ?
C17 C18 C19 C20 -178.8(2) . . . . ?
C18 C19 C20 C26 -1.6(4) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C18 N4 C25 C26 -2.3(3) . . . . ?
C18 N4 C25 C24 177.2(2) . . . . ?
C23 C24 C25 N4 179.9(2) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
N4 C25 C26 C20 1.5(3) . . . . ?
C24 C25 C26 C20 -178.0(2) . . . . ?
N4 C25 C26 C21 -179.4(2) . . . . ?
C24 C25 C26 C21 1.1(3) . . . . ?
C19 C20 C26 C25 0.5(4) . . . . ?
C19 C20 C26 C21 -178.6(2) . . . . ?
C22 C21 C26 C25 -0.7(4) . . . . ?
C22 C21 C26 C20 178.4(3) . . . . ?
C37 N2 C27 C28 -172.73(17) . . . . ?
C6 N2 C27 C28 70.9(2) . . . . ?
Cd1 N2 C27 C28 -49.17(19) . . . . ?
C35 N5 C28 C29 1.2(3) . . . . ?
Cd1 N5 C28 C29 -164.88(18) . . . . ?
C35 N5 C28 C27 -178.83(19) . . . . ?
Cd1 N5 C28 C27 15.1(2) . . . . ?
N2 C27 C28 N5 24.9(3) . . . . ?
N2 C27 C28 C29 -155.1(2) . . . . ?
N5 C28 C29 C30 0.5(4) . . . . ?
C27 C28 C29 C30 -179.5(2) . . . . ?
C28 C29 C30 C36 -1.1(4) . . . . ?
C36 C31 C32 C33 -1.4(4) . . . . ?
C31 C32 C33 C34 2.0(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C28 N5 C35 C34 176.5(2) . . . . ?
Cd1 N5 C35 C34 -20.1(3) . . . . ?
C28 N5 C35 C36 -2.3(3) . . . . ?
Cd1 N5 C35 C36 161.09(16) . . . . ?
C33 C34 C35 N5 179.1(2) . . . . ?
C33 C34 C35 C36 -2.0(4) . . . . ?
C29 C30 C36 C31 -179.7(2) . . . . ?
C29 C30 C36 C35 0.0(3) . . . . ?
C32 C31 C36 C30 178.8(2) . . . . ?
C32 C31 C36 C35 -1.0(4) . . . . ?
N5 C35 C36 C30 1.7(3) . . . . ?
C34 C35 C36 C30 -177.2(2) . . . . ?
N5 C35 C36 C31 -178.5(2) . . . . ?
C34 C35 C36 C31 2.6(3) . . . . ?
C27 N2 C37 C38 77.0(2) . . . . ?
C6 N2 C37 C38 -167.45(18) . . . . ?
Cd1 N2 C37 C38 -38.1(2) . . . . ?
C45 N6 C38 C39 0.9(3) . . . . ?
C45 N6 C38 C37 179.85(19) . . . . ?
N2 C37 C38 N6 -9.8(3) . . . . ?
N2 C37 C38 C39 169.23(19) . . . . ?
N6 C38 C39 C40 2.5(3) . . . . ?
C37 C38 C39 C40 -176.5(2) . . . . ?
C38 C39 C40 C46 -2.8(3) . . . . ?
C46 C41 C42 C43 0.8(4) . . . . ?
C41 C42 C43 C44 1.5(4) . . . . ?
C42 C43 C44 C45 -1.5(4) . . . . ?
C38 N6 C45 C44 176.5(2) . . . . ?
C38 N6 C45 C46 -3.9(3) . . . . ?
C43 C44 C45 N6 178.9(2) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C42 C41 C46 C40 176.9(2) . . . . ?
C42 C41 C46 C45 -3.0(3) . . . . ?
C39 C40 C46 C41 -179.8(2) . . . . ?
C39 C40 C46 C45 0.0(3) . . . . ?
N6 C45 C46 C41 -176.7(2) . . . . ?
C44 C45 C46 C41 2.9(3) . . . . ?
N6 C45 C46 C40 3.5(3) . . . . ?
C44 C45 C46 C40 -176.9(2) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O11 H11O O6 . . . 3.004(4) 0.84(5) 2.26(5) 147(4) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_EGTQ-Zn(ClO4)2-160805
_database_code_depnum_ccdc_archive 'CCDC 1880578'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C47 H49 Cl3 N6 O16 Zn2'
_chemical_formula_moiety         'C47 H49 Cl3 N6 O16 Zn2'
_chemical_formula_weight         1191.05
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.91350(10)
_cell_length_b                   12.44190(10)
_cell_length_c                   17.5021(2)
_cell_angle_alpha                78.577(3)
_cell_angle_beta                 79.314(3)
_cell_angle_gamma                78.273(4)
_cell_volume                     2461.17(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6327
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224.00
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.784

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            24466
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.163
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11062
_reflns_number_gt                10201
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1077
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11062
_refine_ls_number_parameters     673
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0560P)²+3.1757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.79
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Zn1 Zn 0.19475(2) 0.20061(2) 0.68694(2) 0.02178(8) Uani 1 1 d . . . . .
Zn2 Zn 0.25682(2) 0.39797(2) 0.78364(2) 0.02104(7) Uani 1 1 d . . . . .
Cl1 Cl 0.33531(5) 0.23114(5) 0.28908(4) 0.03216(13) Uani 1 1 d . . . . .
Cl2 Cl 0.29510(5) -0.19288(5) 0.47613(4) 0.03157(13) Uani 1 1 d . . . . .
Cl3 Cl 0.79215(7) 0.15178(6) 0.14704(5) 0.04554(17) Uani 1 1 d . . . . .
O1 O 0.35541(14) 0.09638(14) 0.72193(10) 0.0258(3) Uani 1 1 d . . . . .
O2 O 0.42256(14) 0.30902(14) 0.70249(10) 0.0271(3) Uani 1 1 d . . . . .
O3 O 0.18402(14) 0.27742(14) 0.77561(10) 0.0230(3) Uani 1 1 d . . . . .
O4 O 0.43844(16) 0.23252(17) 0.32043(14) 0.0428(5) Uani 1 1 d . . . . .
O5 O 0.24728(17) 0.19962(18) 0.35263(13) 0.0416(5) Uani 1 1 d . . . . .
O6 O 0.2938(2) 0.3410(2) 0.24981(18) 0.0711(9) Uani 1 1 d . . . . .
O7 O 0.3598(2) 0.1532(2) 0.23569(14) 0.0573(6) Uani 1 1 d . . . . .
O8 O 0.19632(19) -0.17242(17) 0.53572(12) 0.0425(5) Uani 1 1 d . . . . .
O9 O 0.3372(2) -0.09061(19) 0.44394(14) 0.0547(6) Uani 1 1 d . . . . .
O10 O 0.26287(19) -0.23361(19) 0.41350(13) 0.0449(5) Uani 1 1 d . . . . .
O11 O 0.3840(2) -0.2729(3) 0.50993(16) 0.0714(8) Uani 1 1 d . . . . .
O12 O 0.7258(3) 0.0858(2) 0.1228(2) 0.0863(11) Uani 1 1 d . . . . .
O13 O 0.7735(3) 0.2630(2) 0.10803(17) 0.0736(8) Uani 1 1 d . . . . .
O14 O 0.7644(4) 0.1574(3) 0.22919(17) 0.0951(12) Uani 1 1 d . . . . .
O15 O 0.9094(3) 0.1058(4) 0.1324(4) 0.145(2) Uani 1 1 d . . . . .
O16 O 0.8429(3) -0.12307(19) 0.08869(14) 0.0561(6) Uani 1 1 d . . . . .
H16 H 0.820167 -0.059311 0.100805 0.067 Uiso 1 1 calc R U . . .
N1 N 0.26694(17) 0.11195(16) 0.59165(11) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.32508(17) 0.53247(16) 0.70994(12) 0.0246(4) Uani 1 1 d . . . . .
N3 N 0.05158(17) 0.12753(16) 0.68774(12) 0.0247(4) Uani 1 1 d . . . . .
N4 N 0.19301(16) 0.32874(15) 0.58929(11) 0.0217(4) Uani 1 1 d . . . . .
N5 N 0.37633(17) 0.40142(16) 0.85456(11) 0.0238(4) Uani 1 1 d . . . . .
N6 N 0.11818(16) 0.52767(16) 0.80388(11) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.3361(2) 0.00268(19) 0.62038(15) 0.0287(5) Uani 1 1 d . . . . .
H1A H 0.381010 -0.030995 0.574842 0.034 Uiso 1 1 calc R U . . .
H1B H 0.283360 -0.048210 0.650475 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4180(2) 0.0170(2) 0.67250(15) 0.0300(5) Uani 1 1 d . . . . .
H2A H 0.444346 -0.055066 0.705287 0.036 Uiso 1 1 calc R U . . .
H2B H 0.486911 0.044665 0.639947 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4262(2) 0.1214(2) 0.77149(14) 0.0289(5) Uani 1 1 d . . . . .
H3A H 0.478376 0.052418 0.790425 0.035 Uiso 1 1 calc R U . . .
H3B H 0.375790 0.147962 0.818122 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4980(2) 0.2084(2) 0.72995(16) 0.0304(5) Uani 1 1 d . . . . .
H4A H 0.544801 0.223368 0.766617 0.036 Uiso 1 1 calc R U . . .
H4B H 0.551660 0.181127 0.684734 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4878(2) 0.3931(2) 0.66014(16) 0.0317(5) Uani 1 1 d . . . . .
H5A H 0.535207 0.368847 0.611826 0.038 Uiso 1 1 calc R U . . .
H5B H 0.540267 0.407226 0.693388 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4020(2) 0.4972(2) 0.63896(15) 0.0304(5) Uani 1 1 d . . . . .
H6A H 0.444488 0.557842 0.611335 0.037 Uiso 1 1 calc R U . . .
H6B H 0.354137 0.483417 0.602464 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1655(2) 0.0944(2) 0.56130(14) 0.0276(5) Uani 1 1 d . . . . .
H7A H 0.188172 0.029298 0.533688 0.033 Uiso 1 1 calc R U . . .
H7B H 0.140152 0.160429 0.522563 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0657(2) 0.07512(19) 0.62641(14) 0.0253(5) Uani 1 1 d . . . . .
C9 C -0.0128(2) 0.0087(2) 0.61823(16) 0.0302(5) Uani 1 1 d . . . . .
H9 H 0.001299 -0.029464 0.574522 0.036 Uiso 1 1 calc R U . . .
C10 C -0.1089(2) -0.0005(2) 0.67346(17) 0.0338(6) Uani 1 1 d . . . . .
H10 H -0.162445 -0.044834 0.668370 0.041 Uiso 1 1 calc R U . . .
C11 C -0.2280(2) 0.0522(2) 0.79733(18) 0.0378(6) Uani 1 1 d . . . . .
H11 H -0.283061 0.007968 0.794797 0.045 Uiso 1 1 calc R U . . .
C12 C -0.2450(2) 0.1109(3) 0.85709(19) 0.0413(6) Uani 1 1 d . . . . .
H12 H -0.311810 0.107590 0.896100 0.050 Uiso 1 1 calc R U . . .
C13 C -0.1643(2) 0.1766(3) 0.86179(18) 0.0407(6) Uani 1 1 d . . . . .
H13 H -0.177588 0.218226 0.903612 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0661(2) 0.1814(2) 0.80645(16) 0.0349(6) Uani 1 1 d . . . . .
H14 H -0.011803 0.225472 0.810541 0.042 Uiso 1 1 calc R U . . .
C15 C -0.0463(2) 0.1212(2) 0.74409(14) 0.0264(5) Uani 1 1 d . . . . .
C16 C -0.1285(2) 0.0563(2) 0.73819(15) 0.0293(5) Uani 1 1 d . . . . .
C17 C 0.3356(2) 0.18566(19) 0.53319(14) 0.0271(5) Uani 1 1 d . . . . .
H17A H 0.347211 0.162791 0.480834 0.032 Uiso 1 1 calc R U . . .
H17B H 0.412712 0.179586 0.548732 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2723(2) 0.30504(19) 0.52866(13) 0.0236(4) Uani 1 1 d . . . . .
C19 C 0.2968(2) 0.3857(2) 0.46142(14) 0.0253(5) Uani 1 1 d . . . . .
H19 H 0.355663 0.366757 0.419222 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2345(2) 0.4911(2) 0.45807(14) 0.0263(5) Uani 1 1 d . . . . .
H20 H 0.251919 0.546912 0.414225 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0711(2) 0.6229(2) 0.51837(15) 0.0278(5) Uani 1 1 d . . . . .
H21 H 0.083156 0.680853 0.474922 0.033 Uiso 1 1 calc R U . . .
C22 C -0.0165(2) 0.6415(2) 0.57941(15) 0.0299(5) Uani 1 1 d . . . . .
H22 H -0.064352 0.712708 0.578288 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0368(2) 0.5562(2) 0.64403(15) 0.0276(5) Uani 1 1 d . . . . .
H23 H -0.099355 0.569920 0.685273 0.033 Uiso 1 1 calc R U . . .
C24 C 0.03314(19) 0.4535(2) 0.64771(14) 0.0246(4) Uani 1 1 d . . . . .
H24 H 0.019625 0.396586 0.691604 0.030 Uiso 1 1 calc R U . . .
C25 C 0.12532(19) 0.43287(19) 0.58592(13) 0.0222(4) Uani 1 1 d . . . . .
C26 C 0.1439(2) 0.51743(19) 0.51988(14) 0.0235(4) Uani 1 1 d . . . . .
C27 C 0.3895(2) 0.5728(2) 0.76071(15) 0.0299(5) Uani 1 1 d . . . . .
H27A H 0.338262 0.635617 0.783434 0.036 Uiso 1 1 calc R U . . .
H27B H 0.457021 0.601774 0.727243 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4318(2) 0.4861(2) 0.82691(15) 0.0304(5) Uani 1 1 d . . . . .
C29 C 0.5275(3) 0.5000(3) 0.8594(2) 0.0511(8) Uani 1 1 d . . . . .
H29 H 0.566084 0.561521 0.838180 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5631(3) 0.4244(3) 0.9208(2) 0.0599(10) Uani 1 1 d . . . . .
H30 H 0.627175 0.433059 0.942833 0.072 Uiso 1 1 calc R U . . .
C31 C 0.5393(3) 0.2519(3) 1.01689(19) 0.0540(9) Uani 1 1 d . . . . .
H31 H 0.602479 0.257995 1.040957 0.065 Uiso 1 1 calc R U . . .
C32 C 0.4817(3) 0.1656(3) 1.04447(18) 0.0511(8) Uani 1 1 d . . . . .
H32 H 0.505182 0.111117 1.087435 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3875(3) 0.1561(3) 1.00999(16) 0.0423(7) Uani 1 1 d . . . . .
H33 H 0.347963 0.094859 1.029594 0.051 Uiso 1 1 calc R U . . .
C34 C 0.3518(2) 0.2350(2) 0.94787(15) 0.0324(5) Uani 1 1 d . . . . .
H34 H 0.287058 0.228689 0.925554 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4111(2) 0.3241(2) 0.91781(14) 0.0280(5) Uani 1 1 d . . . . .
C36 C 0.5063(3) 0.3331(3) 0.95261(17) 0.0423(7) Uani 1 1 d . . . . .
C37 C 0.2275(2) 0.6209(2) 0.68791(14) 0.0279(5) Uani 1 1 d . . . . .
H37A H 0.204516 0.609029 0.639086 0.034 Uiso 1 1 calc R U . . .
H37B H 0.252664 0.694243 0.677188 0.034 Uiso 1 1 calc R U . . .
C38 C 0.1248(2) 0.62090(19) 0.75282(14) 0.0253(5) Uani 1 1 d . . . . .
C39 C 0.0366(2) 0.7154(2) 0.75352(16) 0.0327(5) Uani 1 1 d . . . . .
H39 H 0.045623 0.781897 0.717242 0.039 Uiso 1 1 calc R U . . .
C40 C -0.0618(2) 0.7100(2) 0.80697(17) 0.0355(6) Uani 1 1 d . . . . .
H40 H -0.122666 0.772540 0.807623 0.043 Uiso 1 1 calc R U . . .
C41 C -0.1733(2) 0.5985(3) 0.91876(17) 0.0393(6) Uani 1 1 d . . . . .
H41 H -0.237713 0.657653 0.920514 0.047 Uiso 1 1 calc R U . . .
C42 C -0.1774(2) 0.5020(3) 0.97122(16) 0.0393(6) Uani 1 1 d . . . . .
H42 H -0.244365 0.495074 1.009693 0.047 Uiso 1 1 calc R U . . .
C43 C -0.0840(2) 0.4127(3) 0.96915(16) 0.0350(6) Uani 1 1 d . . . . .
H43 H -0.088014 0.345933 1.006052 0.042 Uiso 1 1 calc R U . . .
C44 C 0.0133(2) 0.4219(2) 0.91384(14) 0.0279(5) Uani 1 1 d . . . . .
H44 H 0.076183 0.361221 0.912555 0.034 Uiso 1 1 calc R U . . .
C45 C 0.02039(19) 0.5207(2) 0.85903(13) 0.0248(5) Uani 1 1 d . . . . .
C46 C -0.0733(2) 0.6112(2) 0.86140(15) 0.0305(5) Uani 1 1 d . . . . .
C47 C 0.9128(4) -0.1153(3) 0.0170(2) 0.0618(10) Uani 1 1 d . . . . .
H47A H 0.906422 -0.175477 -0.009754 0.074 Uiso 1 1 calc R U . . .
H47B H 0.993371 -0.121655 0.024774 0.074 Uiso 1 1 calc R U . . .
H47C H 0.888500 -0.043311 -0.015258 0.074 Uiso 1 1 calc R U . . .
H8 H 0.174(3) 0.241(3) 0.812(2) 0.038(9) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Zn1 O3 1.9500(16) . ?
Zn1 N3 2.086(2) . ?
Zn1 N4 2.0937(19) . ?
Zn1 N1 2.1329(19) . ?
Zn1 O1 2.1980(16) . ?
Zn2 O3 1.9181(17) . ?
Zn2 N5 2.0667(19) . ?
Zn2 N6 2.0938(19) . ?
Zn2 N2 2.1059(19) . ?
Zn2 O2 2.4156(17) . ?
Cl1 O7 1.428(2) . ?
Cl1 O5 1.433(2) . ?
Cl1 O6 1.436(2) . ?
Cl1 O4 1.440(2) . ?
Cl2 O11 1.426(3) . ?
Cl2 O9 1.435(2) . ?
Cl2 O10 1.436(2) . ?
Cl2 O8 1.4373(19) . ?
Cl3 O15 1.394(4) . ?
Cl3 O13 1.409(3) . ?
Cl3 O12 1.416(3) . ?
Cl3 O14 1.427(3) . ?
O1 C3 1.430(3) . ?
O1 C2 1.442(3) . ?
O2 C5 1.435(3) . ?
O2 C4 1.439(3) . ?
O3 H8 0.71(3) . ?
O16 C47 1.369(5) . ?
O16 H16 0.8400 . ?
N1 C17 1.476(3) . ?
N1 C7 1.477(3) . ?
N1 C1 1.486(3) . ?
N2 C37 1.480(3) . ?
N2 C6 1.485(3) . ?
N2 C27 1.489(3) . ?
N3 C8 1.331(3) . ?
N3 C15 1.385(3) . ?
N4 C18 1.321(3) . ?
N4 C25 1.377(3) . ?
N5 C28 1.320(3) . ?
N5 C35 1.382(3) . ?
N6 C38 1.323(3) . ?
N6 C45 1.374(3) . ?
C1 C2 1.511(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.505(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.507(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.410(3) . ?
C9 C10 1.363(4) . ?
C9 H9 0.9500 . ?
C10 C16 1.410(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.353(4) . ?
C11 C16 1.424(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.420(3) . ?
C17 C18 1.517(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.414(3) . ?
C19 C20 1.366(3) . ?
C19 H19 0.9500 . ?
C20 C26 1.416(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(4) . ?
C21 C26 1.417(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.413(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.418(3) . ?
C27 C28 1.504(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.419(4) . ?
C29 C30 1.352(5) . ?
C29 H29 0.9500 . ?
C30 C36 1.407(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.352(5) . ?
C31 C36 1.412(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.417(4) . ?
C37 C38 1.507(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.409(3) . ?
C39 C40 1.362(4) . ?
C39 H39 0.9500 . ?
C40 C46 1.412(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.362(5) . ?
C41 C46 1.422(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.405(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.416(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
O3 Zn1 N3 114.77(7) . . ?
O3 Zn1 N4 103.76(7) . . ?
N3 Zn1 N4 105.05(8) . . ?
O3 Zn1 N1 160.67(7) . . ?
N3 Zn1 N1 82.73(8) . . ?
N4 Zn1 N1 77.87(7) . . ?
O3 Zn1 O1 88.32(7) . . ?
N3 Zn1 O1 119.87(7) . . ?
N4 Zn1 O1 122.97(7) . . ?
N1 Zn1 O1 75.17(7) . . ?
O3 Zn2 N5 129.51(8) . . ?
O3 Zn2 N6 104.16(7) . . ?
N5 Zn2 N6 107.16(7) . . ?
O3 Zn2 N2 139.13(8) . . ?
N5 Zn2 N2 85.16(8) . . ?
N6 Zn2 N2 80.09(8) . . ?
O3 Zn2 O2 85.43(6) . . ?
N5 Zn2 O2 84.33(7) . . ?
N6 Zn2 O2 152.80(7) . . ?
N2 Zn2 O2 76.36(7) . . ?
O7 Cl1 O5 109.43(14) . . ?
O7 Cl1 O6 110.55(19) . . ?
O5 Cl1 O6 108.34(14) . . ?
O7 Cl1 O4 110.02(13) . . ?
O5 Cl1 O4 109.20(14) . . ?
O6 Cl1 O4 109.27(16) . . ?
O11 Cl2 O9 109.77(19) . . ?
O11 Cl2 O10 109.47(16) . . ?
O9 Cl2 O10 108.46(14) . . ?
O11 Cl2 O8 109.68(15) . . ?
O9 Cl2 O8 109.20(13) . . ?
O10 Cl2 O8 110.24(13) . . ?
O15 Cl3 O13 109.8(3) . . ?
O15 Cl3 O12 109.2(2) . . ?
O13 Cl3 O12 111.86(18) . . ?
O15 Cl3 O14 107.3(3) . . ?
O13 Cl3 O14 105.60(19) . . ?
O12 Cl3 O14 112.9(2) . . ?
C3 O1 C2 112.50(18) . . ?
C3 O1 Zn1 126.25(14) . . ?
C2 O1 Zn1 117.80(14) . . ?
C5 O2 C4 111.17(18) . . ?
C5 O2 Zn2 107.92(14) . . ?
C4 O2 Zn2 124.31(14) . . ?
Zn2 O3 Zn1 129.99(9) . . ?
Zn2 O3 H8 114(3) . . ?
Zn1 O3 H8 110(3) . . ?
C47 O16 H16 109.5 . . ?
C17 N1 C7 111.82(19) . . ?
C17 N1 C1 113.45(19) . . ?
C7 N1 C1 109.74(18) . . ?
C17 N1 Zn1 106.22(14) . . ?
C7 N1 Zn1 104.66(14) . . ?
C1 N1 Zn1 110.54(14) . . ?
C37 N2 C6 111.23(19) . . ?
C37 N2 C27 109.08(19) . . ?
C6 N2 C27 111.86(19) . . ?
C37 N2 Zn2 108.54(14) . . ?
C6 N2 Zn2 111.48(14) . . ?
C27 N2 Zn2 104.38(14) . . ?
C8 N3 C15 119.2(2) . . ?
C8 N3 Zn1 111.47(16) . . ?
C15 N3 Zn1 129.14(16) . . ?
C18 N4 C25 119.84(19) . . ?
C18 N4 Zn1 113.46(15) . . ?
C25 N4 Zn1 126.51(15) . . ?
C28 N5 C35 119.4(2) . . ?
C28 N5 Zn2 110.93(16) . . ?
C35 N5 Zn2 129.27(16) . . ?
C38 N6 C45 119.2(2) . . ?
C38 N6 Zn2 114.21(15) . . ?
C45 N6 Zn2 126.31(16) . . ?
N1 C1 C2 110.43(19) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
O1 C2 C1 107.22(19) . . ?
O1 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C4 112.7(2) . . ?
O1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
O1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O2 C4 C3 109.32(19) . . ?
O2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O2 C5 C6 107.28(19) . . ?
O2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
O2 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
N2 C6 C5 111.7(2) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 C8 111.94(19) . . ?
N1 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C9 122.4(2) . . ?
N3 C8 C7 118.0(2) . . ?
C9 C8 C7 119.5(2) . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C16 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C16 C10 H10 120.2 . . ?
C12 C11 C16 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C16 C11 H11 119.7 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C14 120.0(2) . . ?
N3 C15 C16 120.5(2) . . ?
C14 C15 C16 119.5(2) . . ?
C10 C16 C15 118.6(2) . . ?
C10 C16 C11 122.7(2) . . ?
C15 C16 C11 118.7(2) . . ?
N1 C17 C18 109.53(18) . . ?
N1 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N1 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N4 C18 C19 122.3(2) . . ?
N4 C18 C17 117.0(2) . . ?
C19 C18 C17 120.7(2) . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C26 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C26 C20 H20 120.0 . . ?
C22 C21 C26 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C26 C21 H21 120.0 . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N4 C25 C24 119.2(2) . . ?
N4 C25 C26 120.8(2) . . ?
C24 C25 C26 119.9(2) . . ?
C20 C26 C21 123.3(2) . . ?
C20 C26 C25 117.7(2) . . ?
C21 C26 C25 119.0(2) . . ?
N2 C27 C28 114.6(2) . . ?
N2 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
N2 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N5 C28 C29 122.2(3) . . ?
N5 C28 C27 118.9(2) . . ?
C29 C28 C27 118.9(2) . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C36 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C36 C30 H30 119.6 . . ?
C32 C31 C36 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C36 C31 H31 119.7 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
N5 C35 C34 119.6(2) . . ?
N5 C35 C36 121.1(2) . . ?
C34 C35 C36 119.3(2) . . ?
C30 C36 C31 123.3(3) . . ?
C30 C36 C35 117.4(3) . . ?
C31 C36 C35 119.3(3) . . ?
N2 C37 C38 111.04(19) . . ?
N2 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
N2 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N6 C38 C39 122.8(2) . . ?
N6 C38 C37 117.5(2) . . ?
C39 C38 C37 119.6(2) . . ?
C40 C39 C38 119.0(2) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C46 119.9(2) . . ?
C39 C40 H40 120.1 . . ?
C46 C40 H40 120.1 . . ?
C42 C41 C46 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C46 C41 H41 119.8 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
N6 C45 C44 119.4(2) . . ?
N6 C45 C46 121.0(2) . . ?
C44 C45 C46 119.6(2) . . ?
C40 C46 C45 118.0(2) . . ?
C40 C46 C41 123.4(2) . . ?
C45 C46 C41 118.6(3) . . ?
O16 C47 H47A 109.5 . . ?
O16 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O16 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
C17 N1 C1 C2 70.7(3) . . . . ?
C7 N1 C1 C2 -163.4(2) . . . . ?
Zn1 N1 C1 C2 -48.5(2) . . . . ?
C3 O1 C2 C1 -176.98(19) . . . . ?
Zn1 O1 C2 C1 -16.6(2) . . . . ?
N1 C1 C2 O1 41.1(3) . . . . ?
C2 O1 C3 C4 82.8(2) . . . . ?
Zn1 O1 C3 C4 -75.6(2) . . . . ?
C5 O2 C4 C3 -178.1(2) . . . . ?
Zn2 O2 C4 C3 50.3(2) . . . . ?
O1 C3 C4 O2 58.9(3) . . . . ?
C4 O2 C5 C6 -176.0(2) . . . . ?
Zn2 O2 C5 C6 -36.5(2) . . . . ?
C37 N2 C6 C5 -169.1(2) . . . . ?
C27 N2 C6 C5 68.6(3) . . . . ?
Zn2 N2 C6 C5 -47.8(2) . . . . ?
O2 C5 C6 N2 56.8(3) . . . . ?
C17 N1 C7 C8 -149.76(19) . . . . ?
C1 N1 C7 C8 83.4(2) . . . . ?
Zn1 N1 C7 C8 -35.2(2) . . . . ?
C15 N3 C8 C9 -3.0(3) . . . . ?
Zn1 N3 C8 C9 172.75(18) . . . . ?
C15 N3 C8 C7 172.9(2) . . . . ?
Zn1 N3 C8 C7 -11.3(3) . . . . ?
N1 C7 C8 N3 33.3(3) . . . . ?
N1 C7 C8 C9 -150.6(2) . . . . ?
N3 C8 C9 C10 2.0(4) . . . . ?
C7 C8 C9 C10 -173.9(2) . . . . ?
C8 C9 C10 C16 -0.2(4) . . . . ?
C16 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C8 N3 C15 C14 -176.1(2) . . . . ?
Zn1 N3 C15 C14 9.0(3) . . . . ?
C8 N3 C15 C16 2.4(3) . . . . ?
Zn1 N3 C15 C16 -172.57(17) . . . . ?
C13 C14 C15 N3 179.0(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C9 C10 C16 C15 -0.4(4) . . . . ?
C9 C10 C16 C11 178.8(2) . . . . ?
N3 C15 C16 C10 -0.7(3) . . . . ?
C14 C15 C16 C10 177.8(2) . . . . ?
N3 C15 C16 C11 -179.9(2) . . . . ?
C14 C15 C16 C11 -1.4(4) . . . . ?
C12 C11 C16 C10 -177.9(3) . . . . ?
C12 C11 C16 C15 1.2(4) . . . . ?
C7 N1 C17 C18 74.8(2) . . . . ?
C1 N1 C17 C18 -160.47(19) . . . . ?
Zn1 N1 C17 C18 -38.8(2) . . . . ?
C25 N4 C18 C19 4.6(3) . . . . ?
Zn1 N4 C18 C19 -170.70(18) . . . . ?
C25 N4 C18 C17 -174.2(2) . . . . ?
Zn1 N4 C18 C17 10.5(3) . . . . ?
N1 C17 C18 N4 20.2(3) . . . . ?
N1 C17 C18 C19 -158.7(2) . . . . ?
N4 C18 C19 C20 -1.6(4) . . . . ?
C17 C18 C19 C20 177.2(2) . . . . ?
C18 C19 C20 C26 -2.4(3) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C18 N4 C25 C24 173.6(2) . . . . ?
Zn1 N4 C25 C24 -11.8(3) . . . . ?
C18 N4 C25 C26 -3.6(3) . . . . ?
Zn1 N4 C25 C26 171.05(16) . . . . ?
C23 C24 C25 N4 -178.3(2) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C19 C20 C26 C21 -176.1(2) . . . . ?
C19 C20 C26 C25 3.3(3) . . . . ?
C22 C21 C26 C20 178.4(2) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
N4 C25 C26 C20 -0.3(3) . . . . ?
C24 C25 C26 C20 -177.5(2) . . . . ?
N4 C25 C26 C21 179.1(2) . . . . ?
C24 C25 C26 C21 1.9(3) . . . . ?
C37 N2 C27 C28 141.7(2) . . . . ?
C6 N2 C27 C28 -94.8(2) . . . . ?
Zn2 N2 C27 C28 25.9(2) . . . . ?
C35 N5 C28 C29 0.8(4) . . . . ?
Zn2 N5 C28 C29 -172.5(2) . . . . ?
C35 N5 C28 C27 -177.0(2) . . . . ?
Zn2 N5 C28 C27 9.6(3) . . . . ?
N2 C27 C28 N5 -25.7(3) . . . . ?
N2 C27 C28 C29 156.4(3) . . . . ?
N5 C28 C29 C30 -0.3(5) . . . . ?
C27 C28 C29 C30 177.5(3) . . . . ?
C28 C29 C30 C36 -0.1(6) . . . . ?
C36 C31 C32 C33 -0.6(5) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C28 N5 C35 C34 179.3(2) . . . . ?
Zn2 N5 C35 C34 -8.7(3) . . . . ?
C28 N5 C35 C36 -1.0(4) . . . . ?
Zn2 N5 C35 C36 171.0(2) . . . . ?
C33 C34 C35 N5 178.7(2) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C29 C30 C36 C31 -179.7(4) . . . . ?
C29 C30 C36 C35 -0.1(6) . . . . ?
C32 C31 C36 C30 -179.6(4) . . . . ?
C32 C31 C36 C35 0.8(5) . . . . ?
N5 C35 C36 C30 0.7(4) . . . . ?
C34 C35 C36 C30 -179.6(3) . . . . ?
N5 C35 C36 C31 -179.7(3) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C6 N2 C37 C38 154.4(2) . . . . ?
C27 N2 C37 C38 -81.8(2) . . . . ?
Zn2 N2 C37 C38 31.4(2) . . . . ?
C45 N6 C38 C39 1.6(3) . . . . ?
Zn2 N6 C38 C39 176.00(19) . . . . ?
C45 N6 C38 C37 -173.5(2) . . . . ?
Zn2 N6 C38 C37 0.9(3) . . . . ?
N2 C37 C38 N6 -22.2(3) . . . . ?
N2 C37 C38 C39 162.5(2) . . . . ?
N6 C38 C39 C40 -2.5(4) . . . . ?
C37 C38 C39 C40 172.6(2) . . . . ?
C38 C39 C40 C46 1.0(4) . . . . ?
C46 C41 C42 C43 -0.9(4) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C38 N6 C45 C44 -179.6(2) . . . . ?
Zn2 N6 C45 C44 6.8(3) . . . . ?
C38 N6 C45 C46 0.6(3) . . . . ?
Zn2 N6 C45 C46 -173.03(16) . . . . ?
C43 C44 C45 N6 -179.5(2) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C39 C40 C46 C45 1.0(4) . . . . ?
C39 C40 C46 C41 -179.7(3) . . . . ?
N6 C45 C46 C40 -1.9(3) . . . . ?
C44 C45 C46 C40 178.3(2) . . . . ?
N6 C45 C46 C41 178.8(2) . . . . ?
C44 C45 C46 C41 -1.1(3) . . . . ?
C42 C41 C46 C40 -177.9(3) . . . . ?
C42 C41 C46 C45 1.4(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H8 O16 . . 2_656 2.756(3) 0.71(3) 2.05(3) 174(4) no
O16 H16 O12 . . . 2.809(4) 0.840 1.991 164.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_EGTQ-Zn(ClO4)2-1eq-160901
_database_code_depnum_ccdc_archive 'CCDC 1880579'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_EGTQ-Zn(ClO4)2-1eq-160901 
;
PROBLEM: Short Inter D...A Contact  O29      ..O30      .       1.83 Ang.
RESPONSE: Since O29 and O30 are disordered solvent (water) molecules with 0.3 occupancies, the inter D...A contact between O29 and O30 can be avoided.
;
# Added during the CSD deposition process: Thursday 22 November 2018 04:12 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C99 H99 Cl10 N13 O28 Zn4'
_chemical_formula_moiety         'C99 H99 Cl10 N13 O28 Zn4'
_chemical_formula_weight         2534.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   23.6390(13)
_cell_length_b                   15.9622(9)
_cell_length_c                   30.6105(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.100(2)
_cell_angle_gamma                90.0000
_cell_volume                     10701.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20955
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.54
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5192.00
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.885

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            105545
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             24506
_reflns_number_gt                18088
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1603
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         24506
_refine_ls_number_parameters     1408
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0726P)²+27.3125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Zn1 Zn 0.46521(2) 0.64636(3) 0.11268(2) 0.03079(12) Uani 1 1 d . . . . .
Zn2 Zn 0.40426(2) 0.28856(3) -0.03569(2) 0.02943(11) Uani 1 1 d . . . . .
Zn3 Zn 0.08386(2) 0.20714(3) 0.06515(2) 0.03153(12) Uani 1 1 d . . . . .
Zn4 Zn -0.00679(2) -0.01960(3) -0.14721(2) 0.03258(12) Uani 1 1 d . . . . .
Cl1 Cl 0.92501(8) 0.65376(9) 0.31064(6) 0.0651(4) Uani 1 1 d . . . . .
Cl2 Cl 0.90883(8) 0.44877(11) 0.13793(8) 0.0811(5) Uani 1 1 d . . . . .
Cl3 Cl 0.33131(6) -0.05468(8) -0.01526(5) 0.0511(3) Uani 1 1 d . . . . .
Cl4 Cl -0.13663(6) 0.43527(8) -0.09659(6) 0.0571(4) Uani 1 1 d . . . . .
Cl5 Cl 0.68638(7) 0.54828(10) 0.21974(5) 0.0633(4) Uani 1 1 d . . . . .
Cl6 Cl 0.74516(7) 0.49992(10) 0.15641(6) 0.0649(4) Uani 1 1 d . . . . .
Cl7 Cl 0.64553(8) 0.40186(10) 0.16233(6) 0.0695(4) Uani 1 1 d . . . . .
Cl8 Cl 0.19259(9) -0.16598(13) 0.12417(8) 0.0956(7) Uani 1 1 d . . . . .
Cl9 Cl 0.24256(14) -0.0475(2) 0.07804(10) 0.1430(12) Uani 1 1 d . . . . .
Cl10 Cl 0.24927(14) -0.01776(17) 0.17134(8) 0.1272(10) Uani 1 1 d . . . . .
O1 O 0.40965(13) 0.55884(18) 0.04321(10) 0.0328(6) Uani 1 1 d . . . . .
O2 O 0.47781(13) 0.36002(17) 0.03571(10) 0.0319(6) Uani 1 1 d . . . . .
O3 O 0.54084(12) 0.58846(18) 0.11693(10) 0.0301(6) Uani 1 1 d . . . . .
O4 O 0.60005(12) 0.61454(18) 0.07613(10) 0.0304(6) Uani 1 1 d . . . . .
O5 O 0.00001(13) 0.15608(18) -0.00783(10) 0.0338(6) Uani 1 1 d . . . . .
O6 O 0.06408(13) 0.02113(19) -0.07186(10) 0.0348(7) Uani 1 1 d . . . . .
O7 O 0.11130(13) 0.09124(19) 0.08499(10) 0.0331(6) Uani 1 1 d . . . . .
O8 O 0.03023(13) 0.12756(19) 0.10051(10) 0.0334(6) Uani 1 1 d . . . . .
O9 O 0.07535(13) 0.00480(18) 0.12621(10) 0.0313(6) Uani 1 1 d . . . . .
O10 O 0.9087(2) 0.7382(3) 0.3126(2) 0.0830(14) Uani 1 1 d . . . . .
O11 O 0.9555(4) 0.6413(4) 0.2800(2) 0.124(2) Uani 1 1 d . . . . .
O12 O 0.9489(4) 0.6166(4) 0.35286(19) 0.149(3) Uani 1 1 d . . . . .
O13 O 0.8686(4) 0.6067(4) 0.2853(3) 0.150(3) Uani 1 1 d . . . . .
O14 O 0.8709(3) 0.5071(4) 0.1482(2) 0.108(2) Uani 1 1 d . . . . .
O15 O 0.9674(3) 0.4598(5) 0.1691(5) 0.219(6) Uani 1 1 d . . . . .
O16 O 0.9039(4) 0.4579(5) 0.0911(3) 0.188(5) Uani 1 1 d . . . . .
O17 O 0.8939(5) 0.3661(4) 0.1430(2) 0.162(4) Uani 1 1 d . . . . .
O18 O 0.3067(2) 0.0073(3) -0.05089(16) 0.0738(13) Uani 1 1 d . . . . .
O19 O 0.3908(2) -0.0762(4) -0.0118(2) 0.0975(18) Uani 1 1 d . . . . .
O20 O 0.3366(2) -0.0199(3) 0.02994(16) 0.0777(13) Uani 1 1 d . . . . .
O21 O 0.2925(3) -0.1237(3) -0.0244(2) 0.108(2) Uani 1 1 d . . . . .
O22 O -0.16265(19) 0.5135(3) -0.09571(17) 0.0690(12) Uani 1 1 d . . . . .
O23 O -0.07279(17) 0.4390(3) -0.08266(17) 0.0742(13) Uani 1 1 d . . . . .
O24 O -0.1596(3) 0.4151(4) -0.1481(2) 0.112(2) Uani 1 1 d . . . . .
O25 O -0.1579(3) 0.3695(4) -0.0796(3) 0.155(3) Uani 1 1 d . . . . .
O26 O 0.51616(13) 0.69003(18) 0.06337(10) 0.0315(6) Uani 1 1 d . . . . .
O27 O 1.0905(3) 0.6054(6) 0.3128(4) 0.149(3) Uani 1 1 d . . . . .
H27 H 1.125051 0.601932 0.334586 0.179 Uiso 1 1 calc R U . . .
O28 O 0.8119(5) 0.2745(10) 0.0377(7) 0.124(8) Uani 0.4 1 d . . P . .
O29 O 0.7825(7) 0.3056(12) 0.0702(7) 0.097(6) Uani 0.3 1 d . . P . .
O30 O 0.8461(9) 0.2550(11) 0.0600(8) 0.098(7) Uani 0.3 1 d . . P . .
N1 N 0.37903(17) 0.7047(2) 0.07887(13) 0.0352(8) Uani 1 1 d . . . . .
N2 N 0.45279(17) 0.1899(2) 0.00756(13) 0.0342(8) Uani 1 1 d . . . . .
N3 N 0.41801(16) 0.5779(2) 0.14554(12) 0.0329(8) Uani 1 1 d . . . . .
N4 N 0.48559(17) 0.7650(2) 0.14328(13) 0.0363(8) Uani 1 1 d . . . . .
N5 N 0.37170(17) 0.1904(2) -0.08402(13) 0.0347(8) Uani 1 1 d . . . . .
N6 N 0.35359(16) 0.2869(2) 0.00569(12) 0.0329(8) Uani 1 1 d . . . . .
N7 N 0.01859(16) 0.3025(2) 0.04868(12) 0.0325(8) Uani 1 1 d . . . . .
N8 N 0.07787(16) -0.0645(2) -0.14697(13) 0.0351(8) Uani 1 1 d . . . . .
N9 N 0.12306(17) 0.2826(2) 0.12605(12) 0.0356(8) Uani 1 1 d . . . . .
N10 N 0.10994(15) 0.2635(2) 0.01487(12) 0.0311(7) Uani 1 1 d . . . . .
N11 N 0.01840(17) 0.0872(2) -0.17441(12) 0.0352(8) Uani 1 1 d . . . . .
N12 N -0.03650(17) -0.1165(2) -0.19847(12) 0.0365(8) Uani 1 1 d . . . . .
N13 N 0.2207(3) -0.1067(5) -0.1681(2) 0.097(2) Uani 1 1 d . . . . .
C1 C 0.3408(2) 0.6698(3) 0.03170(17) 0.0424(11) Uani 1 1 d . . . . .
H1A H 0.319435 0.716190 0.010426 0.051 Uiso 1 1 calc R U . . .
H1B H 0.309516 0.631994 0.035089 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3785(2) 0.6225(3) 0.01030(15) 0.0370(10) Uani 1 1 d . . . . .
H2A H 0.352102 0.597261 -0.020083 0.044 Uiso 1 1 calc R U . . .
H2B H 0.408140 0.660363 0.004535 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4401(2) 0.5005(3) 0.02410(16) 0.0356(9) Uani 1 1 d . . . . .
H3A H 0.474977 0.527861 0.019434 0.043 Uiso 1 1 calc R U . . .
H3B H 0.411614 0.479281 -0.006725 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4622(2) 0.4295(3) 0.05890(15) 0.0366(10) Uani 1 1 d . . . . .
H4A H 0.498445 0.447397 0.086369 0.044 Uiso 1 1 calc R U . . .
H4B H 0.429828 0.412770 0.070285 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5066(2) 0.2948(3) 0.06840(16) 0.0375(10) Uani 1 1 d . . . . .
H5A H 0.481807 0.280833 0.087227 0.045 Uiso 1 1 calc R U . . .
H5B H 0.547431 0.313361 0.090220 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5127(2) 0.2187(3) 0.04108(16) 0.0390(10) Uani 1 1 d . . . . .
H6A H 0.539203 0.232601 0.023584 0.047 Uiso 1 1 calc R U . . .
H6B H 0.532506 0.172877 0.063401 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3927(2) 0.7944(3) 0.07612(18) 0.0438(11) Uani 1 1 d . . . . .
H7A H 0.356272 0.828071 0.073082 0.053 Uiso 1 1 calc R U . . .
H7B H 0.402163 0.804178 0.047648 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4458(2) 0.8227(3) 0.11893(18) 0.0434(11) Uani 1 1 d . . . . .
C9 C 0.4515(3) 0.9078(3) 0.1320(2) 0.0602(15) Uani 1 1 d . . . . .
H9 H 0.421881 0.947547 0.114160 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5006(3) 0.9321(4) 0.1710(2) 0.0655(17) Uani 1 1 d . . . . .
H10 H 0.505161 0.989253 0.180352 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5958(3) 0.8942(4) 0.2377(2) 0.0580(15) Uani 1 1 d . . . . .
H11 H 0.601844 0.950496 0.248451 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6366(3) 0.8342(4) 0.2610(2) 0.0546(14) Uani 1 1 d . . . . .
H12 H 0.670984 0.848848 0.288347 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6289(2) 0.7514(4) 0.24557(18) 0.0496(12) Uani 1 1 d . . . . .
H13 H 0.658320 0.710414 0.262096 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5793(2) 0.7287(3) 0.20673(17) 0.0428(11) Uani 1 1 d . . . . .
H14 H 0.574282 0.671958 0.196560 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5355(2) 0.7890(3) 0.18175(16) 0.0380(10) Uani 1 1 d . . . . .
C16 C 0.5442(3) 0.8728(3) 0.19726(19) 0.0486(12) Uani 1 1 d . . . . .
C17 C 0.3489(2) 0.6924(3) 0.11275(18) 0.0440(11) Uani 1 1 d . . . . .
H17A H 0.304422 0.701476 0.096764 0.053 Uiso 1 1 calc R U . . .
H17B H 0.364863 0.733595 0.138699 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3608(2) 0.6046(3) 0.13256(16) 0.0371(10) Uani 1 1 d . . . . .
C19 C 0.3144(2) 0.5549(4) 0.13702(17) 0.0460(12) Uani 1 1 d . . . . .
H19 H 0.273932 0.575777 0.127727 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3284(2) 0.4766(4) 0.15482(19) 0.0527(13) Uani 1 1 d . . . . .
H20 H 0.297168 0.441709 0.157329 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4061(3) 0.3635(4) 0.18693(19) 0.0581(15) Uani 1 1 d . . . . .
H21 H 0.376439 0.326165 0.189907 0.070 Uiso 1 1 calc R U . . .
C22 C 0.4648(3) 0.3371(4) 0.19930(19) 0.0574(14) Uani 1 1 d . . . . .
H22 H 0.475726 0.281617 0.210505 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5092(3) 0.3914(3) 0.19557(16) 0.0463(12) Uani 1 1 d . . . . .
H23 H 0.550190 0.372804 0.204640 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4939(2) 0.4718(3) 0.17886(15) 0.0374(10) Uani 1 1 d . . . . .
H24 H 0.524561 0.508395 0.176946 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4334(2) 0.4998(3) 0.16464(15) 0.0346(9) Uani 1 1 d . . . . .
C26 C 0.3882(2) 0.4464(3) 0.16956(16) 0.0432(11) Uani 1 1 d . . . . .
C27 C 0.4129(2) 0.1601(3) 0.03160(17) 0.0399(10) Uani 1 1 d . . . . .
H27A H 0.438747 0.138581 0.063143 0.048 Uiso 1 1 calc R U . . .
H27B H 0.387879 0.112945 0.013377 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3711(2) 0.2265(3) 0.03734(15) 0.0368(10) Uani 1 1 d . . . . .
C29 C 0.3494(2) 0.2210(4) 0.07418(17) 0.0470(12) Uani 1 1 d . . . . .
H29 H 0.363313 0.177685 0.097030 0.056 Uiso 1 1 calc R U . . .
C30 C 0.3083(2) 0.2785(4) 0.07667(18) 0.0543(14) Uani 1 1 d . . . . .
H30 H 0.293555 0.275306 0.101503 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2444(2) 0.4036(4) 0.0429(2) 0.0545(14) Uani 1 1 d . . . . .
H31 H 0.228297 0.402758 0.067013 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2258(2) 0.4632(4) 0.0093(2) 0.0557(15) Uani 1 1 d . . . . .
H32 H 0.196533 0.503564 0.009803 0.067 Uiso 1 1 calc R U . . .
C33 C 0.2494(2) 0.4661(3) -0.0266(2) 0.0489(12) Uani 1 1 d . . . . .
H33 H 0.236071 0.508304 -0.050181 0.059 Uiso 1 1 calc R U . . .
C34 C 0.2917(2) 0.4080(3) -0.02766(17) 0.0408(10) Uani 1 1 d . . . . .
H34 H 0.307660 0.410174 -0.051878 0.049 Uiso 1 1 calc R U . . .
C35 C 0.31151(19) 0.3454(3) 0.00700(15) 0.0351(9) Uani 1 1 d . . . . .
C36 C 0.2875(2) 0.3426(3) 0.04288(17) 0.0442(11) Uani 1 1 d . . . . .
C37 C 0.4597(2) 0.1252(3) -0.02454(17) 0.0404(10) Uani 1 1 d . . . . .
H37A H 0.462898 0.069519 -0.009505 0.049 Uiso 1 1 calc R U . . .
H37B H 0.498103 0.135335 -0.029607 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4070(2) 0.1242(3) -0.07172(17) 0.0398(10) Uani 1 1 d . . . . .
C39 C 0.3989(3) 0.0545(3) -0.1021(2) 0.0525(13) Uani 1 1 d . . . . .
H39 H 0.424734 0.006986 -0.092236 0.063 Uiso 1 1 calc R U . . .
C40 C 0.3534(3) 0.0567(4) -0.1456(2) 0.0584(15) Uani 1 1 d . . . . .
H40 H 0.347853 0.010593 -0.166497 0.070 Uiso 1 1 calc R U . . .
C41 C 0.2666(3) 0.1333(4) -0.20487(18) 0.0574(15) Uani 1 1 d . . . . .
H41 H 0.258927 0.088265 -0.226640 0.069 Uiso 1 1 calc R U . . .
C42 C 0.2316(3) 0.2032(4) -0.21697(19) 0.0565(15) Uani 1 1 d . . . . .
H42 H 0.200116 0.207112 -0.247355 0.068 Uiso 1 1 calc R U . . .
C43 C 0.2414(2) 0.2697(4) -0.18512(18) 0.0501(13) Uani 1 1 d . . . . .
H43 H 0.216526 0.318292 -0.193863 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2873(2) 0.2645(3) -0.14109(16) 0.0415(11) Uani 1 1 d . . . . .
H44 H 0.293553 0.309533 -0.119489 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3248(2) 0.1935(3) -0.12785(15) 0.0372(10) Uani 1 1 d . . . . .
C46 C 0.3147(2) 0.1267(3) -0.15987(17) 0.0462(12) Uani 1 1 d . . . . .
C47 C 0.55212(18) 0.6312(3) 0.08534(14) 0.0285(8) Uani 1 1 d . . . . .
C48 C -0.0424(2) 0.2696(3) 0.02019(17) 0.0392(10) Uani 1 1 d . . . . .
H48A H -0.071770 0.316636 0.010167 0.047 Uiso 1 1 calc R U . . .
H48B H -0.055920 0.231301 0.039794 0.047 Uiso 1 1 calc R U . . .
C49 C -0.0428(2) 0.2236(3) -0.02249(16) 0.0399(10) Uani 1 1 d . . . . .
H49A H -0.084191 0.201399 -0.040436 0.048 Uiso 1 1 calc R U . . .
H49B H -0.031534 0.262095 -0.043239 0.048 Uiso 1 1 calc R U . . .
C50 C 0.0089(2) 0.1210(3) -0.04774(15) 0.0373(10) Uani 1 1 d . . . . .
H50A H 0.030356 0.161849 -0.060398 0.045 Uiso 1 1 calc R U . . .
H50B H -0.031118 0.108239 -0.072822 0.045 Uiso 1 1 calc R U . . .
C51 C 0.0462(2) 0.0418(3) -0.03335(15) 0.0347(9) Uani 1 1 d . . . . .
H51A H 0.082570 0.051170 -0.004203 0.042 Uiso 1 1 calc R U . . .
H51B H 0.021543 -0.003885 -0.027619 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1089(2) -0.0445(3) -0.06114(15) 0.0362(9) Uani 1 1 d . . . . .
H52A H 0.090669 -0.098852 -0.057894 0.043 Uiso 1 1 calc R U . . .
H52B H 0.143521 -0.032340 -0.031263 0.043 Uiso 1 1 calc R U . . .
C53 C 0.1304(2) -0.0476(3) -0.10143(16) 0.0392(10) Uani 1 1 d . . . . .
H53A H 0.161403 -0.092346 -0.095688 0.047 Uiso 1 1 calc R U . . .
H53B H 0.149717 0.006390 -0.103630 0.047 Uiso 1 1 calc R U . . .
C54 C 0.0202(2) 0.3366(3) 0.09389(16) 0.0407(10) Uani 1 1 d . . . . .
H54A H -0.005585 0.301536 0.105679 0.049 Uiso 1 1 calc R U . . .
H54B H 0.003181 0.394037 0.088921 0.049 Uiso 1 1 calc R U . . .
C55 C 0.0849(2) 0.3386(3) 0.13035(15) 0.0394(10) Uani 1 1 d . . . . .
C56 C 0.1014(3) 0.3972(3) 0.16732(18) 0.0515(13) Uani 1 1 d . . . . .
H56 H 0.072470 0.436614 0.169418 0.062 Uiso 1 1 calc R U . . .
C57 C 0.1589(3) 0.3968(4) 0.19975(19) 0.0599(16) Uani 1 1 d . . . . .
H57 H 0.170553 0.436524 0.224666 0.072 Uiso 1 1 calc R U . . .
C58 C 0.2627(3) 0.3312(5) 0.23048(19) 0.0672(19) Uani 1 1 d . . . . .
H58 H 0.277436 0.370134 0.255735 0.081 Uiso 1 1 calc R U . . .
C59 C 0.2997(3) 0.2701(5) 0.2266(2) 0.073(2) Uani 1 1 d . . . . .
H59 H 0.340041 0.266086 0.249562 0.087 Uiso 1 1 calc R U . . .
C60 C 0.2804(2) 0.2129(4) 0.1899(2) 0.0612(16) Uani 1 1 d . . . . .
H60 H 0.307338 0.170321 0.187840 0.073 Uiso 1 1 calc R U . . .
C61 C 0.2216(2) 0.2178(4) 0.15621(18) 0.0501(13) Uani 1 1 d . . . . .
H61 H 0.208552 0.179017 0.130825 0.060 Uiso 1 1 calc R U . . .
C62 C 0.1817(2) 0.2795(3) 0.15940(15) 0.0420(11) Uani 1 1 d . . . . .
C63 C 0.2016(3) 0.3380(4) 0.19702(16) 0.0530(14) Uani 1 1 d . . . . .
C64 C 0.0395(2) 0.3674(3) 0.02308(16) 0.0364(9) Uani 1 1 d . . . . .
H64A H 0.064210 0.409665 0.045982 0.044 Uiso 1 1 calc R U . . .
H64B H 0.003365 0.396227 0.000266 0.044 Uiso 1 1 calc R U . . .
C65 C 0.07672(19) 0.3318(3) -0.00283(14) 0.0323(9) Uani 1 1 d . . . . .
C66 C 0.0780(2) 0.3732(3) -0.04279(16) 0.0395(10) Uani 1 1 d . . . . .
H66 H 0.053894 0.421903 -0.054313 0.047 Uiso 1 1 calc R U . . .
C67 C 0.1142(2) 0.3431(3) -0.06511(16) 0.0412(11) Uani 1 1 d . . . . .
H67 H 0.115499 0.370839 -0.092161 0.049 Uiso 1 1 calc R U . . .
C68 C 0.1875(2) 0.2357(3) -0.06893(17) 0.0420(11) Uani 1 1 d . . . . .
H68 H 0.189863 0.261245 -0.096210 0.050 Uiso 1 1 calc R U . . .
C69 C 0.2208(2) 0.1660(3) -0.05089(18) 0.0437(11) Uani 1 1 d . . . . .
H69 H 0.245881 0.142704 -0.065790 0.052 Uiso 1 1 calc R U . . .
C70 C 0.2183(2) 0.1281(3) -0.01021(17) 0.0394(10) Uani 1 1 d . . . . .
H70 H 0.242419 0.079836 0.002456 0.047 Uiso 1 1 calc R U . . .
C71 C 0.18172(19) 0.1598(3) 0.01142(16) 0.0349(9) Uani 1 1 d . . . . .
H71 H 0.180135 0.133248 0.038720 0.042 Uiso 1 1 calc R U . . .
C72 C 0.14656(18) 0.2315(3) -0.00693(14) 0.0307(8) Uani 1 1 d . . . . .
C73 C 0.14946(19) 0.2705(3) -0.04774(15) 0.0347(9) Uani 1 1 d . . . . .
C74 C 0.0854(2) -0.0167(3) -0.18619(16) 0.0413(11) Uani 1 1 d . . . . .
H74A H 0.059243 -0.041419 -0.216800 0.050 Uiso 1 1 calc R U . . .
H74B H 0.128377 -0.019963 -0.183549 0.050 Uiso 1 1 calc R U . . .
C75 C 0.0679(2) 0.0733(3) -0.18411(15) 0.0388(10) Uani 1 1 d . . . . .
C76 C 0.1020(2) 0.1383(3) -0.19305(17) 0.0471(12) Uani 1 1 d . . . . .
H76 H 0.137152 0.126206 -0.199917 0.057 Uiso 1 1 calc R U . . .
C77 C 0.0839(2) 0.2195(4) -0.19170(18) 0.0491(12) Uani 1 1 d . . . . .
H77 H 0.106758 0.264227 -0.197392 0.059 Uiso 1 1 calc R U . . .
C78 C 0.0112(3) 0.3190(3) -0.17937(18) 0.0523(13) Uani 1 1 d . . . . .
H78 H 0.032210 0.365277 -0.185706 0.063 Uiso 1 1 calc R U . . .
C79 C -0.0382(3) 0.3320(3) -0.16787(18) 0.0511(13) Uani 1 1 d . . . . .
H79 H -0.050622 0.387599 -0.164890 0.061 Uiso 1 1 calc R U . . .
C80 C -0.0715(2) 0.2635(3) -0.16026(17) 0.0455(11) Uani 1 1 d . . . . .
H80 H -0.106637 0.273510 -0.153018 0.055 Uiso 1 1 calc R U . . .
C81 C -0.0535(2) 0.1836(3) -0.16325(15) 0.0385(10) Uani 1 1 d . . . . .
H81 H -0.076172 0.137940 -0.158332 0.046 Uiso 1 1 calc R U . . .
C82 C -0.0009(2) 0.1685(3) -0.17370(15) 0.0351(9) Uani 1 1 d . . . . .
C83 C 0.0313(2) 0.2369(3) -0.18188(16) 0.0418(11) Uani 1 1 d . . . . .
C84 C 0.0698(2) -0.1541(3) -0.15836(17) 0.0416(11) Uani 1 1 d . . . . .
H84A H 0.076866 -0.186398 -0.129181 0.050 Uiso 1 1 calc R U . . .
H84B H 0.100464 -0.172185 -0.171289 0.050 Uiso 1 1 calc R U . . .
C85 C 0.0069(2) -0.1725(3) -0.19364(15) 0.0372(10) Uani 1 1 d . . . . .
C86 C -0.0044(2) -0.2500(3) -0.21815(18) 0.0466(12) Uani 1 1 d . . . . .
H86 H 0.028008 -0.288139 -0.214276 0.056 Uiso 1 1 calc R U . . .
C87 C -0.0622(3) -0.2685(3) -0.24714(18) 0.0487(12) Uani 1 1 d . . . . .
H87 H -0.070567 -0.320179 -0.263795 0.058 Uiso 1 1 calc R U . . .
C88 C -0.1722(2) -0.2282(4) -0.28183(17) 0.0487(12) Uani 1 1 d . . . . .
H88 H -0.182609 -0.279155 -0.299097 0.058 Uiso 1 1 calc R U . . .
C89 C -0.2164(2) -0.1723(4) -0.28506(18) 0.0517(13) Uani 1 1 d . . . . .
H89 H -0.257781 -0.184585 -0.303891 0.062 Uiso 1 1 calc R U . . .
C90 C -0.2015(2) -0.0963(4) -0.26081(18) 0.0511(13) Uani 1 1 d . . . . .
H90 H -0.233016 -0.057043 -0.264026 0.061 Uiso 1 1 calc R U . . .
C91 C -0.1428(2) -0.0771(3) -0.23257(16) 0.0435(11) Uani 1 1 d . . . . .
H91 H -0.133645 -0.025273 -0.216101 0.052 Uiso 1 1 calc R U . . .
C92 C -0.0959(2) -0.1351(3) -0.22817(15) 0.0371(10) Uani 1 1 d . . . . .
C93 C -0.1101(2) -0.2119(3) -0.25282(16) 0.0437(11) Uani 1 1 d . . . . .
C94 C 0.07210(18) 0.0745(3) 0.10389(14) 0.0296(8) Uani 1 1 d . . . . .
C95 C 0.6759(2) 0.5037(3) 0.16496(19) 0.0486(12) Uani 1 1 d . . . . .
H95 H 0.646194 0.538631 0.139507 0.058 Uiso 1 1 calc R U . . .
C96 C 0.2062(3) -0.0603(4) 0.1169(2) 0.0593(14) Uani 1 1 d . . . . .
H96 H 0.166086 -0.030403 0.104057 0.071 Uiso 1 1 calc R U . . .
C97 C 0.2607(4) -0.1441(6) -0.1489(3) 0.084(2) Uani 1 1 d . . . . .
C98 C 0.3156(5) -0.1916(7) -0.1222(4) 0.142(5) Uani 1 1 d . . . . .
H98A H 0.343668 -0.155981 -0.097353 0.171 Uiso 1 1 calc R U . . .
H98B H 0.335634 -0.210010 -0.143350 0.171 Uiso 1 1 calc R U . . .
H98C H 0.304496 -0.240597 -0.107872 0.171 Uiso 1 1 calc R U . . .
C99 C 1.0855(5) 0.5431(7) 0.2773(4) 0.126(4) Uani 1 1 d . . . . .
H99A H 1.105365 0.491202 0.292654 0.151 Uiso 1 1 calc R U . . .
H99B H 1.105347 0.563632 0.256500 0.151 Uiso 1 1 calc R U . . .
H99C H 1.042264 0.532000 0.258760 0.151 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Zn1 O3 1.973(3) . ?
Zn1 N3 2.072(3) . ?
Zn1 N4 2.087(4) . ?
Zn1 N1 2.122(4) . ?
Zn1 O26 2.363(3) . ?
Zn1 O1 2.469(3) . ?
Zn1 C47 2.505(4) . ?
Zn2 O4 1.960(3) 3_665 ?
Zn2 N6 2.045(3) . ?
Zn2 N5 2.093(3) . ?
Zn2 N2 2.099(4) . ?
Zn2 O26 2.361(3) 3_665 ?
Zn2 C47 2.488(4) 3_665 ?
Zn3 O7 1.979(3) . ?
Zn3 N10 2.067(3) . ?
Zn3 N7 2.090(4) . ?
Zn3 N9 2.118(4) . ?
Zn3 O8 2.329(3) . ?
Zn3 C94 2.492(4) . ?
Zn4 O9 1.970(3) 3 ?
Zn4 N11 2.080(4) . ?
Zn4 N8 2.123(4) . ?
Zn4 N12 2.126(4) . ?
Zn4 O6 2.375(3) . ?
Zn4 O8 2.432(3) 3 ?
Zn4 C94 2.540(4) 3 ?
Cl1 O12 1.339(5) . ?
Cl1 O11 1.395(6) . ?
Cl1 O10 1.410(4) . ?
Cl1 O13 1.471(7) . ?
Cl2 O15 1.365(8) . ?
Cl2 O17 1.389(6) . ?
Cl2 O16 1.402(7) . ?
Cl2 O14 1.407(6) . ?
Cl3 O21 1.393(5) . ?
Cl3 O19 1.412(4) . ?
Cl3 O18 1.425(4) . ?
Cl3 O20 1.452(5) . ?
Cl4 O25 1.350(6) . ?
Cl4 O22 1.397(4) . ?
Cl4 O23 1.407(4) . ?
Cl4 O24 1.496(6) . ?
Cl5 C95 1.751(6) . ?
Cl6 C95 1.754(5) . ?
Cl7 C95 1.766(6) . ?
Cl8 C96 1.747(6) . ?
Cl9 C96 1.722(6) . ?
Cl10 C96 1.732(6) . ?
O1 C2 1.426(5) . ?
O1 C3 1.429(5) . ?
O2 C5 1.427(5) . ?
O2 C4 1.437(5) . ?
O3 C47 1.291(5) . ?
O4 C47 1.294(5) . ?
O5 C49 1.429(5) . ?
O5 C50 1.430(5) . ?
O6 C51 1.433(5) . ?
O6 C52 1.439(5) . ?
O7 C94 1.292(5) . ?
O8 C94 1.277(5) . ?
O9 C94 1.293(5) . ?
O26 C47 1.275(5) . ?
O27 C99 1.443(13) . ?
O27 H27 0.8400 . ?
O28 O30 0.89(2) . ?
O28 O29 1.49(3) . ?
N1 C17 1.475(6) . ?
N1 C7 1.477(6) . ?
N1 C1 1.493(6) . ?
N2 C6 1.476(6) . ?
N2 C27 1.476(6) . ?
N2 C37 1.478(5) . ?
N3 C18 1.328(5) . ?
N3 C25 1.367(6) . ?
N4 C8 1.327(6) . ?
N4 C15 1.371(6) . ?
N5 C38 1.310(6) . ?
N5 C45 1.383(6) . ?
N6 C28 1.318(6) . ?
N6 C35 1.376(5) . ?
N7 C48 1.473(6) . ?
N7 C54 1.474(5) . ?
N7 C64 1.491(5) . ?
N8 C84 1.467(6) . ?
N8 C74 1.488(6) . ?
N8 C53 1.502(6) . ?
N9 C55 1.311(6) . ?
N9 C62 1.379(6) . ?
N10 C65 1.334(5) . ?
N10 C72 1.375(5) . ?
N11 C75 1.329(6) . ?
N11 C82 1.379(6) . ?
N12 C85 1.326(6) . ?
N12 C92 1.387(6) . ?
N13 C97 1.085(9) . ?
C1 C2 1.494(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.508(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.512(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.502(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.408(7) . ?
C9 C10 1.372(8) . ?
C9 H9 0.9500 . ?
C10 C16 1.408(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.357(8) . ?
C11 C16 1.413(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(6) . ?
C17 C18 1.511(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.402(6) . ?
C19 C20 1.354(8) . ?
C19 H19 0.9500 . ?
C20 C26 1.398(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(9) . ?
C21 C26 1.429(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.419(6) . ?
C27 C28 1.504(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.406(6) . ?
C29 C30 1.359(8) . ?
C29 H29 0.9500 . ?
C30 C36 1.406(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.348(9) . ?
C31 C36 1.409(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.414(6) . ?
C37 C38 1.511(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.415(6) . ?
C39 C40 1.362(8) . ?
C39 H39 0.9500 . ?
C40 C46 1.407(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.354(9) . ?
C41 C46 1.422(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.406(6) . ?
C48 C49 1.496(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.508(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.501(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.517(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.405(7) . ?
C56 C57 1.347(8) . ?
C56 H56 0.9500 . ?
C57 C63 1.404(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.344(10) . ?
C58 C63 1.426(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.419(7) . ?
C64 C65 1.500(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.401(6) . ?
C66 C67 1.367(7) . ?
C66 H66 0.9500 . ?
C67 C73 1.409(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.353(7) . ?
C68 C73 1.406(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.405(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.369(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.402(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.421(6) . ?
C74 C75 1.503(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.403(7) . ?
C76 C77 1.371(8) . ?
C76 H76 0.9500 . ?
C77 C83 1.411(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.357(8) . ?
C78 C83 1.406(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.416(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.358(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.416(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.407(6) . ?
C84 C85 1.503(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.420(7) . ?
C86 C87 1.353(7) . ?
C86 H86 0.9500 . ?
C87 C93 1.408(7) . ?
C87 H87 0.9500 . ?
C88 C89 1.350(8) . ?
C88 C93 1.424(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.395(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.366(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.412(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.412(7) . ?
C95 H95 1.0000 . ?
C96 H96 1.0000 . ?
C97 C98 1.460(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 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
O3 Zn1 N3 111.16(13) . . ?
O3 Zn1 N4 110.18(13) . . ?
N3 Zn1 N4 109.64(14) . . ?
O3 Zn1 N1 156.59(13) . . ?
N3 Zn1 N1 82.81(14) . . ?
N4 Zn1 N1 80.66(15) . . ?
O3 Zn1 O26 60.87(10) . . ?
N3 Zn1 O26 164.26(12) . . ?
N4 Zn1 O26 86.10(12) . . ?
N1 Zn1 O26 100.69(12) . . ?
O3 Zn1 O1 88.10(11) . . ?
N3 Zn1 O1 84.88(12) . . ?
N4 Zn1 O1 149.09(13) . . ?
N1 Zn1 O1 74.12(12) . . ?
O26 Zn1 O1 81.40(10) . . ?
O3 Zn1 C47 30.68(12) . . ?
N3 Zn1 C47 140.38(14) . . ?
N4 Zn1 C47 99.07(14) . . ?
N1 Zn1 C47 129.57(14) . . ?
O26 Zn1 C47 30.19(11) . . ?
O1 Zn1 C47 83.97(11) . . ?
O4 Zn2 N6 119.86(13) 3_665 . ?
O4 Zn2 N5 103.10(13) 3_665 . ?
N6 Zn2 N5 106.45(14) . . ?
O4 Zn2 N2 151.25(13) 3_665 . ?
N6 Zn2 N2 84.74(14) . . ?
N5 Zn2 N2 81.52(14) . . ?
O4 Zn2 O26 61.19(10) 3_665 3_665 ?
N6 Zn2 O26 162.89(12) . 3_665 ?
N5 Zn2 O26 89.16(12) . 3_665 ?
N2 Zn2 O26 90.84(12) . 3_665 ?
O4 Zn2 C47 31.02(12) 3_665 3_665 ?
N6 Zn2 C47 149.17(14) . 3_665 ?
N5 Zn2 C47 94.60(13) . 3_665 ?
N2 Zn2 C47 121.17(14) . 3_665 ?
O26 Zn2 C47 30.35(11) 3_665 3_665 ?
O7 Zn3 N10 118.69(13) . . ?
O7 Zn3 N7 151.90(13) . . ?
N10 Zn3 N7 84.46(14) . . ?
O7 Zn3 N9 106.11(13) . . ?
N10 Zn3 N9 104.69(14) . . ?
N7 Zn3 N9 80.60(14) . . ?
O7 Zn3 O8 61.34(11) . . ?
N10 Zn3 O8 161.87(12) . . ?
N7 Zn3 O8 91.59(12) . . ?
N9 Zn3 O8 92.05(12) . . ?
O7 Zn3 C94 30.95(12) . . ?
N10 Zn3 C94 147.33(14) . . ?
N7 Zn3 C94 121.94(14) . . ?
N9 Zn3 C94 98.90(13) . . ?
O8 Zn3 C94 30.47(12) . . ?
O9 Zn4 N11 115.28(13) 3 . ?
O9 Zn4 N8 158.38(13) 3 . ?
N11 Zn4 N8 82.32(15) . . ?
O9 Zn4 N12 104.14(13) 3 . ?
N11 Zn4 N12 111.44(14) . . ?
N8 Zn4 N12 78.83(14) . . ?
O9 Zn4 O6 90.95(11) 3 . ?
N11 Zn4 O6 87.76(12) . . ?
N8 Zn4 O6 76.68(12) . . ?
N12 Zn4 O6 146.36(13) . . ?
O9 Zn4 O8 59.73(11) 3 3 ?
N11 Zn4 O8 168.15(12) . 3 ?
N8 Zn4 O8 100.47(12) . 3 ?
N12 Zn4 O8 80.40(12) . 3 ?
O6 Zn4 O8 81.76(10) . 3 ?
O9 Zn4 C94 30.08(12) 3 3 ?
N11 Zn4 C94 144.46(14) . 3 ?
N8 Zn4 C94 129.72(14) . 3 ?
N12 Zn4 C94 92.14(13) . 3 ?
O6 Zn4 C94 86.14(11) . 3 ?
O8 Zn4 C94 29.65(11) 3 3 ?
O12 Cl1 O11 116.7(5) . . ?
O12 Cl1 O10 114.0(4) . . ?
O11 Cl1 O10 112.6(3) . . ?
O12 Cl1 O13 104.6(5) . . ?
O11 Cl1 O13 99.6(5) . . ?
O10 Cl1 O13 107.6(4) . . ?
O15 Cl2 O17 106.1(6) . . ?
O15 Cl2 O16 112.0(7) . . ?
O17 Cl2 O16 106.7(5) . . ?
O15 Cl2 O14 108.8(5) . . ?
O17 Cl2 O14 113.2(5) . . ?
O16 Cl2 O14 110.1(3) . . ?
O21 Cl3 O19 112.6(4) . . ?
O21 Cl3 O18 110.3(3) . . ?
O19 Cl3 O18 109.6(3) . . ?
O21 Cl3 O20 108.0(4) . . ?
O19 Cl3 O20 107.2(3) . . ?
O18 Cl3 O20 109.1(3) . . ?
O25 Cl4 O22 117.2(4) . . ?
O25 Cl4 O23 115.4(4) . . ?
O22 Cl4 O23 112.7(3) . . ?
O25 Cl4 O24 101.4(5) . . ?
O22 Cl4 O24 103.0(3) . . ?
O23 Cl4 O24 104.6(3) . . ?
C2 O1 C3 112.4(3) . . ?
C2 O1 Zn1 99.9(2) . . ?
C3 O1 Zn1 122.3(2) . . ?
C5 O2 C4 111.1(3) . . ?
C47 O3 Zn1 98.1(2) . . ?
C47 O4 Zn2 97.7(2) . 3_665 ?
C49 O5 C50 110.0(3) . . ?
C51 O6 C52 113.6(3) . . ?
C51 O6 Zn4 122.9(2) . . ?
C52 O6 Zn4 102.2(2) . . ?
C94 O7 Zn3 97.1(3) . . ?
C94 O8 Zn3 81.8(2) . . ?
C94 O8 Zn4 79.9(2) . 3 ?
Zn3 O8 Zn4 160.68(14) . 3 ?
C94 O9 Zn4 100.2(2) . 3 ?
C47 O26 Zn2 80.4(2) . 3_665 ?
C47 O26 Zn1 81.1(2) . . ?
Zn2 O26 Zn1 159.81(13) 3_665 . ?
C99 O27 H27 109.5 . . ?
O30 O28 O29 97(2) . . ?
C17 N1 C7 110.1(4) . . ?
C17 N1 C1 110.7(4) . . ?
C7 N1 C1 111.9(4) . . ?
C17 N1 Zn1 103.1(3) . . ?
C7 N1 Zn1 105.2(3) . . ?
C1 N1 Zn1 115.4(3) . . ?
C6 N2 C27 112.3(4) . . ?
C6 N2 C37 111.3(4) . . ?
C27 N2 C37 110.9(4) . . ?
C6 N2 Zn2 111.1(3) . . ?
C27 N2 Zn2 104.8(3) . . ?
C37 N2 Zn2 106.1(3) . . ?
C18 N3 C25 119.9(4) . . ?
C18 N3 Zn1 111.0(3) . . ?
C25 N3 Zn1 125.7(3) . . ?
C8 N4 C15 119.2(4) . . ?
C8 N4 Zn1 112.5(3) . . ?
C15 N4 Zn1 128.1(3) . . ?
C38 N5 C45 120.0(4) . . ?
C38 N5 Zn2 112.0(3) . . ?
C45 N5 Zn2 127.3(3) . . ?
C28 N6 C35 120.4(4) . . ?
C28 N6 Zn2 111.7(3) . . ?
C35 N6 Zn2 127.4(3) . . ?
C48 N7 C54 111.2(3) . . ?
C48 N7 C64 112.4(3) . . ?
C54 N7 C64 109.9(3) . . ?
C48 N7 Zn3 110.6(3) . . ?
C54 N7 Zn3 106.6(3) . . ?
C64 N7 Zn3 105.8(3) . . ?
C84 N8 C74 110.6(4) . . ?
C84 N8 C53 112.5(4) . . ?
C74 N8 C53 110.4(4) . . ?
C84 N8 Zn4 106.9(3) . . ?
C74 N8 Zn4 102.9(3) . . ?
C53 N8 Zn4 113.1(3) . . ?
C55 N9 C62 119.3(4) . . ?
C55 N9 Zn3 112.7(3) . . ?
C62 N9 Zn3 128.0(3) . . ?
C65 N10 C72 119.3(4) . . ?
C65 N10 Zn3 111.3(3) . . ?
C72 N10 Zn3 128.2(3) . . ?
C75 N11 C82 119.0(4) . . ?
C75 N11 Zn4 111.2(3) . . ?
C82 N11 Zn4 128.2(3) . . ?
C85 N12 C92 118.6(4) . . ?
C85 N12 Zn4 112.4(3) . . ?
C92 N12 Zn4 127.7(3) . . ?
N1 C1 C2 111.7(4) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C1 106.6(4) . . ?
O1 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O1 C3 C4 107.2(3) . . ?
O1 C3 H3A 110.3 . . ?
C4 C3 H3A 110.3 . . ?
O1 C3 H3B 110.3 . . ?
C4 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?
O2 C4 C3 108.5(3) . . ?
O2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 C6 108.5(4) . . ?
O2 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
O2 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N2 C6 C5 111.6(4) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 C8 111.8(4) . . ?
N1 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N4 C8 C9 122.5(5) . . ?
N4 C8 C7 117.7(4) . . ?
C9 C8 C7 119.8(5) . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C16 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C16 C10 H10 119.8 . . ?
C12 C11 C16 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C16 C11 H11 120.0 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N4 C15 C16 121.6(4) . . ?
N4 C15 C14 119.6(4) . . ?
C16 C15 C14 118.8(4) . . ?
C10 C16 C15 117.6(5) . . ?
C10 C16 C11 122.9(5) . . ?
C15 C16 C11 119.5(5) . . ?
N1 C17 C18 109.9(4) . . ?
N1 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
N1 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N3 C18 C19 122.4(5) . . ?
N3 C18 C17 115.6(4) . . ?
C19 C18 C17 122.0(4) . . ?
C20 C19 C18 118.7(5) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C26 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C26 C20 H20 119.6 . . ?
C22 C21 C26 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C26 C21 H21 119.4 . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N3 C25 C24 120.0(4) . . ?
N3 C25 C26 120.2(4) . . ?
C24 C25 C26 119.7(4) . . ?
C20 C26 C25 118.0(5) . . ?
C20 C26 C21 124.1(5) . . ?
C25 C26 C21 117.8(5) . . ?
N2 C27 C28 113.7(4) . . ?
N2 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
N2 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N6 C28 C29 121.8(5) . . ?
N6 C28 C27 117.9(4) . . ?
C29 C28 C27 120.2(4) . . ?
C30 C29 C28 119.1(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C36 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C36 C30 H30 119.7 . . ?
C32 C31 C36 121.1(5) . . ?
C32 C31 H31 119.5 . . ?
C36 C31 H31 119.5 . . ?
C31 C32 C33 120.5(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
N6 C35 C34 120.0(4) . . ?
N6 C35 C36 120.4(4) . . ?
C34 C35 C36 119.6(4) . . ?
C30 C36 C31 123.8(5) . . ?
C30 C36 C35 117.6(5) . . ?
C31 C36 C35 118.6(5) . . ?
N2 C37 C38 112.6(4) . . ?
N2 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
N2 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N5 C38 C39 122.0(5) . . ?
N5 C38 C37 118.3(4) . . ?
C39 C38 C37 119.7(5) . . ?
C40 C39 C38 119.1(5) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C46 120.3(5) . . ?
C39 C40 H40 119.8 . . ?
C46 C40 H40 119.8 . . ?
C42 C41 C46 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C46 C41 H41 119.7 . . ?
C41 C42 C43 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.9(6) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
N5 C45 C44 119.9(4) . . ?
N5 C45 C46 120.9(5) . . ?
C44 C45 C46 119.2(4) . . ?
C45 C46 C40 117.8(5) . . ?
C45 C46 C41 118.9(5) . . ?
C40 C46 C41 123.3(5) . . ?
O26 C47 O3 120.0(4) . . ?
O26 C47 O4 120.1(4) . . ?
O3 C47 O4 119.9(4) . . ?
O26 C47 Zn2 69.3(2) . 3_665 ?
O3 C47 Zn2 168.4(3) . 3_665 ?
O4 C47 Zn2 51.30(19) . 3_665 ?
O26 C47 Zn1 68.7(2) . . ?
O3 C47 Zn1 51.25(19) . . ?
O4 C47 Zn1 171.2(3) . . ?
Zn2 C47 Zn1 137.30(18) 3_665 . ?
N7 C48 C49 112.1(4) . . ?
N7 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
N7 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
O5 C49 C48 109.0(4) . . ?
O5 C49 H49A 109.9 . . ?
C48 C49 H49A 109.9 . . ?
O5 C49 H49B 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O5 C50 C51 109.7(3) . . ?
O5 C50 H50A 109.7 . . ?
C51 C50 H50A 109.7 . . ?
O5 C50 H50B 109.7 . . ?
C51 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
O6 C51 C50 105.9(3) . . ?
O6 C51 H51A 110.6 . . ?
C50 C51 H51A 110.6 . . ?
O6 C51 H51B 110.6 . . ?
C50 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
O6 C52 C53 106.5(3) . . ?
O6 C52 H52A 110.4 . . ?
C53 C52 H52A 110.4 . . ?
O6 C52 H52B 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 N8 110.6(4) . . ?
C52 C53 H53A 109.5 . . ?
N8 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
N8 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
N7 C54 C55 111.2(4) . . ?
N7 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
N7 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N9 C55 C56 122.7(5) . . ?
N9 C55 C54 116.9(4) . . ?
C56 C55 C54 120.4(5) . . ?
C57 C56 C55 119.2(5) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C56 C57 C63 120.5(5) . . ?
C56 C57 H57 119.7 . . ?
C63 C57 H57 119.7 . . ?
C59 C58 C63 120.6(6) . . ?
C59 C58 H58 119.7 . . ?
C63 C58 H58 119.7 . . ?
C58 C59 C60 121.5(6) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C61 119.9(7) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.3(6) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
N9 C62 C61 119.6(4) . . ?
N9 C62 C63 120.7(5) . . ?
C61 C62 C63 119.7(5) . . ?
C57 C63 C62 117.5(5) . . ?
C57 C63 C58 124.5(6) . . ?
C62 C63 C58 118.0(6) . . ?
N7 C64 C65 113.0(4) . . ?
N7 C64 H64A 109.0 . . ?
C65 C64 H64A 109.0 . . ?
N7 C64 H64B 109.0 . . ?
C65 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N10 C65 C66 122.5(4) . . ?
N10 C65 C64 117.9(4) . . ?
C66 C65 C64 119.5(4) . . ?
C67 C66 C65 119.6(4) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C73 119.6(4) . . ?
C66 C67 H67 120.2 . . ?
C73 C67 H67 120.2 . . ?
C69 C68 C73 120.8(4) . . ?
C69 C68 H68 119.6 . . ?
C73 C68 H68 119.6 . . ?
C68 C69 C70 120.2(4) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 120.9(4) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 119.7(4) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
N10 C72 C71 119.7(4) . . ?
N10 C72 C73 120.8(4) . . ?
C71 C72 C73 119.5(4) . . ?
C68 C73 C67 122.8(4) . . ?
C68 C73 C72 118.8(4) . . ?
C67 C73 C72 118.3(4) . . ?
N8 C74 C75 109.7(4) . . ?
N8 C74 H74A 109.7 . . ?
C75 C74 H74A 109.7 . . ?
N8 C74 H74B 109.7 . . ?
C75 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
N11 C75 C76 122.7(5) . . ?
N11 C75 C74 116.6(4) . . ?
C76 C75 C74 120.7(4) . . ?
C77 C76 C75 119.0(5) . . ?
C77 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
C76 C77 C83 120.1(5) . . ?
C76 C77 H77 119.9 . . ?
C83 C77 H77 119.9 . . ?
C79 C78 C83 119.9(5) . . ?
C79 C78 H78 120.0 . . ?
C83 C78 H78 120.0 . . ?
C78 C79 C80 120.7(5) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C81 C80 C79 120.4(5) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C80 C81 C82 120.0(5) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
N11 C82 C83 121.5(4) . . ?
N11 C82 C81 119.2(4) . . ?
C83 C82 C81 119.2(4) . . ?
C78 C83 C82 119.8(5) . . ?
C78 C83 C77 122.5(5) . . ?
C82 C83 C77 117.7(5) . . ?
N8 C84 C85 111.5(4) . . ?
N8 C84 H84A 109.3 . . ?
C85 C84 H84A 109.3 . . ?
N8 C84 H84B 109.3 . . ?
C85 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
N12 C85 C86 123.0(4) . . ?
N12 C85 C84 117.6(4) . . ?
C86 C85 C84 119.2(4) . . ?
C87 C86 C85 118.6(5) . . ?
C87 C86 H86 120.7 . . ?
C85 C86 H86 120.7 . . ?
C86 C87 C93 120.5(5) . . ?
C86 C87 H87 119.7 . . ?
C93 C87 H87 119.7 . . ?
C89 C88 C93 120.8(5) . . ?
C89 C88 H88 119.6 . . ?
C93 C88 H88 119.6 . . ?
C88 C89 C90 120.1(5) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C91 C90 C89 121.7(5) . . ?
C91 C90 H90 119.2 . . ?
C89 C90 H90 119.2 . . ?
C90 C91 C92 119.2(5) . . ?
C90 C91 H91 120.4 . . ?
C92 C91 H91 120.4 . . ?
N12 C92 C93 121.0(4) . . ?
N12 C92 C91 119.1(4) . . ?
C93 C92 C91 119.8(4) . . ?
C87 C93 C92 118.2(5) . . ?
C87 C93 C88 123.4(5) . . ?
C92 C93 C88 118.4(5) . . ?
O8 C94 O7 119.5(4) . . ?
O8 C94 O9 120.2(4) . . ?
O7 C94 O9 120.3(4) . . ?
O8 C94 Zn3 67.7(2) . . ?
O7 C94 Zn3 52.0(2) . . ?
O9 C94 Zn3 170.9(3) . . ?
O8 C94 Zn4 70.5(2) . 3 ?
O7 C94 Zn4 169.9(3) . 3 ?
O9 C94 Zn4 49.76(19) . 3 ?
Zn3 C94 Zn4 137.74(18) . 3 ?
Cl5 C95 Cl6 110.7(3) . . ?
Cl5 C95 Cl7 109.1(3) . . ?
Cl6 C95 Cl7 110.4(3) . . ?
Cl5 C95 H95 108.9 . . ?
Cl6 C95 H95 108.9 . . ?
Cl7 C95 H95 108.9 . . ?
Cl9 C96 Cl10 110.6(4) . . ?
Cl9 C96 Cl8 111.5(4) . . ?
Cl10 C96 Cl8 109.0(3) . . ?
Cl9 C96 H96 108.6 . . ?
Cl10 C96 H96 108.6 . . ?
Cl8 C96 H96 108.6 . . ?
N13 C97 C98 177.8(10) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O27 C99 H99A 109.5 . . ?
O27 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O27 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 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
C17 N1 C1 C2 -137.0(4) . . . . ?
C7 N1 C1 C2 99.9(5) . . . . ?
Zn1 N1 C1 C2 -20.4(5) . . . . ?
C3 O1 C2 C1 170.8(4) . . . . ?
Zn1 O1 C2 C1 -58.0(3) . . . . ?
N1 C1 C2 O1 56.9(5) . . . . ?
C2 O1 C3 C4 -171.0(3) . . . . ?
Zn1 O1 C3 C4 70.4(4) . . . . ?
C5 O2 C4 C3 172.3(4) . . . . ?
O1 C3 C4 O2 164.4(3) . . . . ?
C4 O2 C5 C6 171.1(4) . . . . ?
C27 N2 C6 C5 -64.6(5) . . . . ?
C37 N2 C6 C5 170.3(4) . . . . ?
Zn2 N2 C6 C5 52.4(4) . . . . ?
O2 C5 C6 N2 -58.7(5) . . . . ?
C17 N1 C7 C8 74.3(5) . . . . ?
C1 N1 C7 C8 -162.1(4) . . . . ?
Zn1 N1 C7 C8 -36.1(4) . . . . ?
C15 N4 C8 C9 -2.4(7) . . . . ?
Zn1 N4 C8 C9 -177.8(4) . . . . ?
C15 N4 C8 C7 178.1(4) . . . . ?
Zn1 N4 C8 C7 2.6(5) . . . . ?
N1 C7 C8 N4 23.9(6) . . . . ?
N1 C7 C8 C9 -155.6(5) . . . . ?
N4 C8 C9 C10 1.0(9) . . . . ?
C7 C8 C9 C10 -179.5(6) . . . . ?
C8 C9 C10 C16 0.0(10) . . . . ?
C16 C11 C12 C13 0.6(9) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C8 N4 C15 C16 2.8(7) . . . . ?
Zn1 N4 C15 C16 177.4(3) . . . . ?
C8 N4 C15 C14 -177.6(4) . . . . ?
Zn1 N4 C15 C14 -2.9(6) . . . . ?
C13 C14 C15 N4 -179.1(4) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C9 C10 C16 C15 0.4(9) . . . . ?
C9 C10 C16 C11 179.9(6) . . . . ?
N4 C15 C16 C10 -1.8(7) . . . . ?
C14 C15 C16 C10 178.6(5) . . . . ?
N4 C15 C16 C11 178.7(5) . . . . ?
C14 C15 C16 C11 -1.0(7) . . . . ?
C12 C11 C16 C10 -179.1(6) . . . . ?
C12 C11 C16 C15 0.4(8) . . . . ?
C7 N1 C17 C18 -153.9(4) . . . . ?
C1 N1 C17 C18 81.9(5) . . . . ?
Zn1 N1 C17 C18 -42.1(4) . . . . ?
C25 N3 C18 C19 -1.0(6) . . . . ?
Zn1 N3 C18 C19 159.3(4) . . . . ?
C25 N3 C18 C17 178.9(4) . . . . ?
Zn1 N3 C18 C17 -20.8(5) . . . . ?
N1 C17 C18 N3 45.0(5) . . . . ?
N1 C17 C18 C19 -135.2(4) . . . . ?
N3 C18 C19 C20 -0.6(7) . . . . ?
C17 C18 C19 C20 179.6(4) . . . . ?
C18 C19 C20 C26 1.5(7) . . . . ?
C26 C21 C22 C23 0.6(8) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C18 N3 C25 C24 -179.3(4) . . . . ?
Zn1 N3 C25 C24 23.5(6) . . . . ?
C18 N3 C25 C26 1.6(6) . . . . ?
Zn1 N3 C25 C26 -155.6(3) . . . . ?
C23 C24 C25 N3 -176.2(4) . . . . ?
C23 C24 C25 C26 2.9(6) . . . . ?
C19 C20 C26 C25 -0.9(7) . . . . ?
C19 C20 C26 C21 -177.4(5) . . . . ?
N3 C25 C26 C20 -0.7(6) . . . . ?
C24 C25 C26 C20 -179.8(4) . . . . ?
N3 C25 C26 C21 176.1(4) . . . . ?
C24 C25 C26 C21 -3.1(6) . . . . ?
C22 C21 C26 C20 177.8(5) . . . . ?
C22 C21 C26 C25 1.3(8) . . . . ?
C6 N2 C27 C28 93.2(5) . . . . ?
C37 N2 C27 C28 -141.5(4) . . . . ?
Zn2 N2 C27 C28 -27.5(4) . . . . ?
C35 N6 C28 C29 -2.2(6) . . . . ?
Zn2 N6 C28 C29 170.1(4) . . . . ?
C35 N6 C28 C27 174.7(4) . . . . ?
Zn2 N6 C28 C27 -13.0(5) . . . . ?
N2 C27 C28 N6 29.0(6) . . . . ?
N2 C27 C28 C29 -154.1(4) . . . . ?
N6 C28 C29 C30 1.4(7) . . . . ?
C27 C28 C29 C30 -175.4(4) . . . . ?
C28 C29 C30 C36 0.2(8) . . . . ?
C36 C31 C32 C33 -0.5(8) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C28 N6 C35 C34 -178.1(4) . . . . ?
Zn2 N6 C35 C34 11.0(6) . . . . ?
C28 N6 C35 C36 1.3(6) . . . . ?
Zn2 N6 C35 C36 -169.6(3) . . . . ?
C33 C34 C35 N6 179.5(4) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C29 C30 C36 C31 179.2(5) . . . . ?
C29 C30 C36 C35 -0.9(7) . . . . ?
C32 C31 C36 C30 -179.5(5) . . . . ?
C32 C31 C36 C35 0.7(7) . . . . ?
N6 C35 C36 C30 0.2(6) . . . . ?
C34 C35 C36 C30 179.6(4) . . . . ?
N6 C35 C36 C31 -179.9(4) . . . . ?
C34 C35 C36 C31 -0.5(7) . . . . ?
C6 N2 C37 C38 -151.9(4) . . . . ?
C27 N2 C37 C38 82.3(5) . . . . ?
Zn2 N2 C37 C38 -31.0(4) . . . . ?
C45 N5 C38 C39 0.0(7) . . . . ?
Zn2 N5 C38 C39 -171.2(4) . . . . ?
C45 N5 C38 C37 177.0(4) . . . . ?
Zn2 N5 C38 C37 5.8(5) . . . . ?
N2 C37 C38 N5 18.0(6) . . . . ?
N2 C37 C38 C39 -165.0(4) . . . . ?
N5 C38 C39 C40 0.8(8) . . . . ?
C37 C38 C39 C40 -176.1(5) . . . . ?
C38 C39 C40 C46 -0.9(8) . . . . ?
C46 C41 C42 C43 -1.1(8) . . . . ?
C41 C42 C43 C44 0.4(8) . . . . ?
C42 C43 C44 C45 0.6(7) . . . . ?
C38 N5 C45 C44 -179.6(4) . . . . ?
Zn2 N5 C45 C44 -9.9(6) . . . . ?
C38 N5 C45 C46 -0.7(6) . . . . ?
Zn2 N5 C45 C46 169.0(3) . . . . ?
C43 C44 C45 N5 178.1(4) . . . . ?
C43 C44 C45 C46 -0.8(7) . . . . ?
N5 C45 C46 C40 0.6(7) . . . . ?
C44 C45 C46 C40 179.5(5) . . . . ?
N5 C45 C46 C41 -178.8(4) . . . . ?
C44 C45 C46 C41 0.0(7) . . . . ?
C39 C40 C46 C45 0.2(8) . . . . ?
C39 C40 C46 C41 179.6(5) . . . . ?
C42 C41 C46 C45 0.9(8) . . . . ?
C42 C41 C46 C40 -178.5(5) . . . . ?
Zn2 O26 C47 O3 172.3(4) 3_665 . . . ?
Zn1 O26 C47 O3 0.2(3) . . . . ?
Zn2 O26 C47 O4 -7.5(3) 3_665 . . . ?
Zn1 O26 C47 O4 -179.5(4) . . . . ?
Zn1 O26 C47 Zn2 -172.01(11) . . . 3_665 ?
Zn2 O26 C47 Zn1 172.01(11) 3_665 . . . ?
Zn1 O3 C47 O26 -0.3(4) . . . . ?
Zn1 O3 C47 O4 179.5(3) . . . . ?
Zn1 O3 C47 Zn2 140.9(14) . . . 3_665 ?
Zn2 O4 C47 O26 9.0(4) 3_665 . . . ?
Zn2 O4 C47 O3 -170.8(3) 3_665 . . . ?
C54 N7 C48 C49 -171.6(4) . . . . ?
C64 N7 C48 C49 64.7(5) . . . . ?
Zn3 N7 C48 C49 -53.3(4) . . . . ?
C50 O5 C49 C48 -169.2(4) . . . . ?
N7 C48 C49 O5 58.5(5) . . . . ?
C49 O5 C50 C51 -171.2(4) . . . . ?
C52 O6 C51 C50 169.7(3) . . . . ?
Zn4 O6 C51 C50 -66.3(4) . . . . ?
O5 C50 C51 O6 -167.8(3) . . . . ?
C51 O6 C52 C53 -170.2(3) . . . . ?
Zn4 O6 C52 C53 55.2(4) . . . . ?
O6 C52 C53 N8 -59.0(5) . . . . ?
C84 N8 C53 C52 -92.6(4) . . . . ?
C74 N8 C53 C52 143.3(4) . . . . ?
Zn4 N8 C53 C52 28.6(5) . . . . ?
C48 N7 C54 C55 157.6(4) . . . . ?
C64 N7 C54 C55 -77.3(5) . . . . ?
Zn3 N7 C54 C55 37.0(4) . . . . ?
C62 N9 C55 C56 1.2(7) . . . . ?
Zn3 N9 C55 C56 -178.1(4) . . . . ?
C62 N9 C55 C54 -177.3(4) . . . . ?
Zn3 N9 C55 C54 3.4(5) . . . . ?
N7 C54 C55 N9 -28.0(6) . . . . ?
N7 C54 C55 C56 153.4(4) . . . . ?
N9 C55 C56 C57 0.4(7) . . . . ?
C54 C55 C56 C57 178.8(5) . . . . ?
C55 C56 C57 C63 -0.6(8) . . . . ?
C63 C58 C59 C60 1.0(9) . . . . ?
C58 C59 C60 C61 -0.1(9) . . . . ?
C59 C60 C61 C62 -0.8(8) . . . . ?
C55 N9 C62 C61 177.1(4) . . . . ?
Zn3 N9 C62 C61 -3.7(6) . . . . ?
C55 N9 C62 C63 -2.5(6) . . . . ?
Zn3 N9 C62 C63 176.6(3) . . . . ?
C60 C61 C62 N9 -178.9(4) . . . . ?
C60 C61 C62 C63 0.8(7) . . . . ?
C56 C57 C63 C62 -0.6(8) . . . . ?
C56 C57 C63 C58 -177.9(5) . . . . ?
N9 C62 C63 C57 2.2(7) . . . . ?
C61 C62 C63 C57 -177.4(5) . . . . ?
N9 C62 C63 C58 179.7(4) . . . . ?
C61 C62 C63 C58 0.0(7) . . . . ?
C59 C58 C63 C57 176.3(5) . . . . ?
C59 C58 C63 C62 -1.0(8) . . . . ?
C48 N7 C64 C65 -92.7(4) . . . . ?
C54 N7 C64 C65 142.8(4) . . . . ?
Zn3 N7 C64 C65 28.1(4) . . . . ?
C72 N10 C65 C66 -0.6(6) . . . . ?
Zn3 N10 C65 C66 -168.9(3) . . . . ?
C72 N10 C65 C64 -177.2(4) . . . . ?
Zn3 N10 C65 C64 14.5(5) . . . . ?
N7 C64 C65 N10 -30.2(5) . . . . ?
N7 C64 C65 C66 153.2(4) . . . . ?
N10 C65 C66 C67 0.4(7) . . . . ?
C64 C65 C66 C67 176.9(4) . . . . ?
C65 C66 C67 C73 0.3(7) . . . . ?
C73 C68 C69 C70 -0.8(7) . . . . ?
C68 C69 C70 C71 1.1(7) . . . . ?
C69 C70 C71 C72 -0.6(7) . . . . ?
C65 N10 C72 C71 179.9(4) . . . . ?
Zn3 N10 C72 C71 -14.0(6) . . . . ?
C65 N10 C72 C73 0.3(6) . . . . ?
Zn3 N10 C72 C73 166.3(3) . . . . ?
C70 C71 C72 N10 -179.8(4) . . . . ?
C70 C71 C72 C73 -0.1(6) . . . . ?
C69 C68 C73 C67 179.8(5) . . . . ?
C69 C68 C73 C72 0.1(7) . . . . ?
C66 C67 C73 C68 179.7(4) . . . . ?
C66 C67 C73 C72 -0.6(7) . . . . ?
N10 C72 C73 C68 -179.9(4) . . . . ?
C71 C72 C73 C68 0.4(6) . . . . ?
N10 C72 C73 C67 0.4(6) . . . . ?
C71 C72 C73 C67 -179.3(4) . . . . ?
C84 N8 C74 C75 156.8(4) . . . . ?
C53 N8 C74 C75 -78.0(4) . . . . ?
Zn4 N8 C74 C75 42.9(4) . . . . ?
C82 N11 C75 C76 0.9(7) . . . . ?
Zn4 N11 C75 C76 -165.9(4) . . . . ?
C82 N11 C75 C74 -177.8(4) . . . . ?
Zn4 N11 C75 C74 15.4(5) . . . . ?
N8 C74 C75 N11 -41.7(5) . . . . ?
N8 C74 C75 C76 139.6(4) . . . . ?
N11 C75 C76 C77 0.1(7) . . . . ?
C74 C75 C76 C77 178.8(4) . . . . ?
C75 C76 C77 C83 -0.6(7) . . . . ?
C83 C78 C79 C80 -2.7(8) . . . . ?
C78 C79 C80 C81 1.6(8) . . . . ?
C79 C80 C81 C82 0.5(7) . . . . ?
C75 N11 C82 C83 -1.5(6) . . . . ?
Zn4 N11 C82 C83 162.8(3) . . . . ?
C75 N11 C82 C81 -179.8(4) . . . . ?
Zn4 N11 C82 C81 -15.5(6) . . . . ?
C80 C81 C82 N11 177.0(4) . . . . ?
C80 C81 C82 C83 -1.4(7) . . . . ?
C79 C78 C83 C82 1.7(7) . . . . ?
C79 C78 C83 C77 -177.3(5) . . . . ?
N11 C82 C83 C78 -178.0(4) . . . . ?
C81 C82 C83 C78 0.3(7) . . . . ?
N11 C82 C83 C77 1.0(6) . . . . ?
C81 C82 C83 C77 179.3(4) . . . . ?
C76 C77 C83 C78 179.0(5) . . . . ?
C76 C77 C83 C82 0.0(7) . . . . ?
C74 N8 C84 C85 -75.3(5) . . . . ?
C53 N8 C84 C85 160.7(4) . . . . ?
Zn4 N8 C84 C85 36.0(4) . . . . ?
C92 N12 C85 C86 1.2(6) . . . . ?
Zn4 N12 C85 C86 169.0(4) . . . . ?
C92 N12 C85 C84 -175.2(4) . . . . ?
Zn4 N12 C85 C84 -7.4(5) . . . . ?
N8 C84 C85 N12 -20.0(6) . . . . ?
N8 C84 C85 C86 163.4(4) . . . . ?
N12 C85 C86 C87 -1.3(7) . . . . ?
C84 C85 C86 C87 175.1(5) . . . . ?
C85 C86 C87 C93 0.0(7) . . . . ?
C93 C88 C89 C90 1.6(8) . . . . ?
C88 C89 C90 C91 -1.5(8) . . . . ?
C89 C90 C91 C92 0.7(7) . . . . ?
C85 N12 C92 C93 0.0(6) . . . . ?
Zn4 N12 C92 C93 -165.7(3) . . . . ?
C85 N12 C92 C91 178.2(4) . . . . ?
Zn4 N12 C92 C91 12.5(6) . . . . ?
C90 C91 C92 N12 -178.2(4) . . . . ?
C90 C91 C92 C93 -0.1(7) . . . . ?
C86 C87 C93 C92 1.1(7) . . . . ?
C86 C87 C93 C88 -178.4(5) . . . . ?
N12 C92 C93 C87 -1.2(6) . . . . ?
C91 C92 C93 C87 -179.3(4) . . . . ?
N12 C92 C93 C88 178.4(4) . . . . ?
C91 C92 C93 C88 0.2(6) . . . . ?
C89 C88 C93 C87 178.5(5) . . . . ?
C89 C88 C93 C92 -1.0(7) . . . . ?
Zn3 O8 C94 O7 -4.8(3) . . . . ?
Zn4 O8 C94 O7 -178.6(4) 3 . . . ?
Zn3 O8 C94 O9 174.9(4) . . . . ?
Zn4 O8 C94 O9 1.2(3) 3 . . . ?
Zn4 O8 C94 Zn3 -173.78(11) 3 . . . ?
Zn3 O8 C94 Zn4 173.78(11) . . . 3 ?
Zn3 O7 C94 O8 5.7(4) . . . . ?
Zn3 O7 C94 O9 -174.1(3) . . . . ?
Zn3 O7 C94 Zn4 -166.8(16) . . . 3 ?
Zn4 O9 C94 O8 -1.4(4) 3 . . . ?
Zn4 O9 C94 O7 178.3(3) 3 . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_EGTQ-Cd(ClO4)2-5eq-160915-5
_database_code_depnum_ccdc_archive 'CCDC 1880577'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C50 H55 Cd2 Cl3 N8 O17'
_chemical_formula_moiety         'C50 H55 Cd2 Cl3 N8 O17'
_chemical_formula_weight         1371.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.6992(5)
_cell_length_b                   11.29840(10)
_cell_length_c                   23.9600(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.7039(9)
_cell_angle_gamma                90.0000
_cell_volume                     5582.51(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16058
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2776.00
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.906

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            42577
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12743
_reflns_number_gt                11715
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.1006
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12743
_refine_ls_number_parameters     723
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0545P)²+9.0924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.55
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cd1 Cd 0.21200(2) 0.43628(2) 0.02014(2) 0.02450(6) Uani 1 1 d . . . . .
Cd2 Cd 0.30495(2) 0.13765(2) 0.04854(2) 0.02436(6) Uani 1 1 d . . . . .
Cl1 Cl 0.46093(3) 0.61215(6) 0.16599(3) 0.03241(15) Uani 1 1 d . . . . .
Cl2 Cl 0.06629(4) 0.02544(8) -0.07007(4) 0.04321(18) Uani 1 1 d . . . . .
Cl3 Cl 0.33121(5) -0.11552(10) -0.12370(6) 0.0675(3) Uani 1 1 d . . . . .
O1 O 0.28034(10) 0.49264(17) 0.12942(9) 0.0312(4) Uani 1 1 d . . . . .
O2 O 0.34243(9) 0.27262(17) 0.13972(8) 0.0262(4) Uani 1 1 d . . . . .
O3 O 0.21694(8) 0.24455(15) 0.02176(8) 0.0203(3) Uani 1 1 d . . . . .
O4 O 0.31958(9) 0.41812(19) 0.03144(9) 0.0301(4) Uani 1 1 d . . . . .
O5 O 0.24679(11) -0.0082(2) -0.02381(11) 0.0398(5) Uani 1 1 d . . . . .
O6 O 0.52987(11) 0.6005(3) 0.18743(12) 0.0507(6) Uani 1 1 d . . . . .
O7 O 0.43109(14) 0.5083(3) 0.13291(16) 0.0654(8) Uani 1 1 d . . . . .
O8 O 0.43834(16) 0.7105(3) 0.1265(2) 0.0894(13) Uani 1 1 d . . . . .
O9 O 0.44325(17) 0.6215(5) 0.21634(16) 0.0985(15) Uani 1 1 d . . . . .
O10 O 0.00443(13) 0.0568(3) -0.11422(13) 0.0637(8) Uani 1 1 d . . . . .
O11 O 0.09063(17) 0.1284(3) -0.02878(15) 0.0726(9) Uani 1 1 d . . . . .
O12 O 0.1089(2) 0.0136(6) -0.0981(2) 0.137(2) Uani 1 1 d . . . . .
O13 O 0.0653(2) -0.0698(3) -0.03351(16) 0.0867(12) Uani 1 1 d . . . . .
O14 O 0.27700(18) -0.0574(4) -0.12342(16) 0.0880(13) Uani 1 1 d . . . . .
O15 O 0.3144(2) -0.2332(4) -0.1424(2) 0.1128(17) Uani 1 1 d . . . . .
O16 O 0.3766(3) -0.1169(7) -0.0623(4) 0.234(5) Uani 1 1 d . . . . .
O17 O 0.3571(7) -0.0670(10) -0.1559(6) 0.315(7) Uani 1 1 d . . . . .
N1 N 0.22409(12) 0.6436(2) 0.02400(13) 0.0323(5) Uani 1 1 d . . . . .
N2 N 0.41671(11) 0.0990(2) 0.10883(11) 0.0293(5) Uani 1 1 d . . . . .
N3 N 0.16890(12) 0.5095(2) -0.08200(12) 0.0309(5) Uani 1 1 d . . . . .
N4 N 0.13088(11) 0.5096(2) 0.04750(11) 0.0259(5) Uani 1 1 d . . . . .
N5 N 0.35976(11) 0.1745(2) -0.01512(11) 0.0277(5) Uani 1 1 d . . . . .
N6 N 0.31198(11) 0.0077(2) 0.13073(11) 0.0269(5) Uani 1 1 d . . . . .
N7 N 0.3832(2) -0.4769(4) -0.03347(19) 0.0668(10) Uani 1 1 d . . . . .
N8 N 0.1251(2) -0.1409(3) -0.27524(18) 0.0757(12) Uani 1 1 d . . . . .
C1 C 0.27878(16) 0.6785(3) 0.08239(18) 0.0428(8) Uani 1 1 d . . . . .
H1A H 0.277509 0.765265 0.087698 0.051 Uiso 1 1 calc R U . . .
H1B H 0.320176 0.659163 0.079956 0.051 Uiso 1 1 calc R U . . .
C2 C 0.27693(16) 0.6179(3) 0.13735(16) 0.0396(7) Uani 1 1 d . . . . .
H2A H 0.314013 0.644038 0.175204 0.047 Uiso 1 1 calc R U . . .
H2B H 0.236298 0.638115 0.141090 0.047 Uiso 1 1 calc R U . . .
C3 C 0.30225(16) 0.4279(3) 0.18537(14) 0.0359(7) Uani 1 1 d . . . . .
H3A H 0.273376 0.442688 0.206202 0.043 Uiso 1 1 calc R U . . .
H3B H 0.346710 0.452872 0.213168 0.043 Uiso 1 1 calc R U . . .
C4 C 0.30162(14) 0.2982(3) 0.17028(13) 0.0316(6) Uani 1 1 d . . . . .
H4A H 0.316386 0.251578 0.208713 0.038 Uiso 1 1 calc R U . . .
H4B H 0.256654 0.273839 0.143707 0.038 Uiso 1 1 calc R U . . .
C5 C 0.40908(14) 0.2530(3) 0.18006(13) 0.0314(6) Uani 1 1 d . . . . .
H5A H 0.412566 0.192112 0.211020 0.038 Uiso 1 1 calc R U . . .
H5B H 0.428950 0.327087 0.201824 0.038 Uiso 1 1 calc R U . . .
C6 C 0.44353(13) 0.2117(3) 0.14140(13) 0.0310(6) Uani 1 1 d . . . . .
H6A H 0.439715 0.273604 0.110832 0.037 Uiso 1 1 calc R U . . .
H6B H 0.490181 0.200868 0.168199 0.037 Uiso 1 1 calc R U . . .
C7 C 0.23820(16) 0.6744(3) -0.02918(17) 0.0408(7) Uani 1 1 d . . . . .
H7A H 0.282558 0.647917 -0.021300 0.049 Uiso 1 1 calc R U . . .
H7B H 0.236249 0.761345 -0.034678 0.049 Uiso 1 1 calc R U . . .
C8 C 0.18998(16) 0.6164(3) -0.08692(16) 0.0364(7) Uani 1 1 d . . . . .
C9 C 0.1679(2) 0.6771(3) -0.14412(19) 0.0485(9) Uani 1 1 d . . . . .
H9 H 0.184463 0.753232 -0.146481 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1232(2) 0.6252(4) -0.19507(19) 0.0538(10) Uani 1 1 d . . . . .
H10 H 0.108250 0.665111 -0.233427 0.065 Uiso 1 1 calc R U . . .
C11 C 0.0507(2) 0.4546(4) -0.24255(16) 0.0547(10) Uani 1 1 d . . . . .
H11 H 0.033862 0.491981 -0.281648 0.066 Uiso 1 1 calc R U . . .
C12 C 0.0282(2) 0.3463(4) -0.23645(17) 0.0549(10) Uani 1 1 d . . . . .
H12 H -0.004302 0.308626 -0.271074 0.066 Uiso 1 1 calc R U . . .
C13 C 0.05309(16) 0.2898(3) -0.17869(15) 0.0423(7) Uani 1 1 d . . . . .
H13 H 0.037216 0.213888 -0.174764 0.051 Uiso 1 1 calc R U . . .
C14 C 0.09968(14) 0.3426(3) -0.12835(14) 0.0328(6) Uani 1 1 d . . . . .
H14 H 0.116080 0.303262 -0.089784 0.039 Uiso 1 1 calc R U . . .
C15 C 0.12350(14) 0.4554(3) -0.13346(14) 0.0317(6) Uani 1 1 d . . . . .
C16 C 0.09878(17) 0.5127(3) -0.19159(15) 0.0421(8) Uani 1 1 d . . . . .
C17 C 0.16224(14) 0.6981(2) 0.01698(16) 0.0348(6) Uani 1 1 d . . . . .
H17A H 0.136214 0.714762 -0.027139 0.042 Uiso 1 1 calc R U . . .
H17B H 0.171886 0.774899 0.038868 0.042 Uiso 1 1 calc R U . . .
C18 C 0.12158(13) 0.6253(2) 0.04036(13) 0.0273(5) Uani 1 1 d . . . . .
C19 C 0.07233(14) 0.6852(3) 0.05101(14) 0.0314(6) Uani 1 1 d . . . . .
H19 H 0.066103 0.767927 0.043851 0.038 Uiso 1 1 calc R U . . .
C20 C 0.03435(14) 0.6232(3) 0.07149(14) 0.0328(6) Uani 1 1 d . . . . .
H20 H 0.001215 0.662391 0.078797 0.039 Uiso 1 1 calc R U . . .
C21 C 0.00666(15) 0.4301(3) 0.10434(15) 0.0358(7) Uani 1 1 d . . . . .
H21 H -0.025856 0.466272 0.113779 0.043 Uiso 1 1 calc R U . . .
C22 C 0.01705(15) 0.3109(3) 0.11242(15) 0.0386(7) Uani 1 1 d . . . . .
H22 H -0.008882 0.264507 0.126527 0.046 Uiso 1 1 calc R U . . .
C23 C 0.06579(15) 0.2571(3) 0.09996(15) 0.0370(7) Uani 1 1 d . . . . .
H23 H 0.073005 0.174365 0.106251 0.044 Uiso 1 1 calc R U . . .
C24 C 0.10343(14) 0.3224(3) 0.07870(14) 0.0311(6) Uani 1 1 d . . . . .
H24 H 0.136412 0.284695 0.070553 0.037 Uiso 1 1 calc R U . . .
C25 C 0.09305(12) 0.4452(2) 0.06903(12) 0.0251(5) Uani 1 1 d . . . . .
C26 C 0.04392(13) 0.5000(3) 0.08205(12) 0.0276(5) Uani 1 1 d . . . . .
C27 C 0.44726(15) 0.0714(3) 0.06674(15) 0.0374(7) Uani 1 1 d . . . . .
H27A H 0.440419 -0.013416 0.055602 0.045 Uiso 1 1 calc R U . . .
H27B H 0.494563 0.084865 0.088556 0.045 Uiso 1 1 calc R U . . .
C28 C 0.42138(14) 0.1441(3) 0.00882(14) 0.0315(6) Uani 1 1 d . . . . .
C29 C 0.46353(15) 0.1690(3) -0.01963(15) 0.0391(7) Uani 1 1 d . . . . .
H29 H 0.508043 0.147745 -0.000058 0.047 Uiso 1 1 calc R U . . .
C30 C 0.43971(16) 0.2234(3) -0.07501(15) 0.0409(7) Uani 1 1 d . . . . .
H30 H 0.467395 0.240328 -0.094720 0.049 Uiso 1 1 calc R U . . .
C31 C 0.34488(17) 0.3116(3) -0.16157(15) 0.0413(7) Uani 1 1 d . . . . .
H31 H 0.370936 0.329826 -0.182804 0.050 Uiso 1 1 calc R U . . .
C32 C 0.28105(17) 0.3401(3) -0.18717(15) 0.0411(7) Uani 1 1 d . . . . .
H32 H 0.262546 0.377762 -0.226180 0.049 Uiso 1 1 calc R U . . .
C33 C 0.24208(16) 0.3137(3) -0.15572(14) 0.0376(7) Uani 1 1 d . . . . .
H33 H 0.197235 0.332956 -0.173997 0.045 Uiso 1 1 calc R U . . .
C34 C 0.26841(14) 0.2605(3) -0.09888(14) 0.0323(6) Uani 1 1 d . . . . .
H34 H 0.241782 0.244403 -0.077966 0.039 Uiso 1 1 calc R U . . .
C35 C 0.33446(14) 0.2296(2) -0.07153(13) 0.0283(5) Uani 1 1 d . . . . .
C36 C 0.37333(15) 0.2549(3) -0.10341(14) 0.0337(6) Uani 1 1 d . . . . .
C37 C 0.42728(15) 0.0003(3) 0.15265(15) 0.0357(6) Uani 1 1 d . . . . .
H37A H 0.465498 0.019226 0.191150 0.043 Uiso 1 1 calc R U . . .
H37B H 0.437661 -0.071953 0.135184 0.043 Uiso 1 1 calc R U . . .
C38 C 0.37094(14) -0.0261(2) 0.16812(13) 0.0302(6) Uani 1 1 d . . . . .
C39 C 0.38377(15) -0.0948(3) 0.22140(14) 0.0356(6) Uani 1 1 d . . . . .
H39 H 0.426945 -0.117362 0.247333 0.043 Uiso 1 1 calc R U . . .
C40 C 0.33387(16) -0.1283(3) 0.23515(14) 0.0372(7) Uani 1 1 d . . . . .
H40 H 0.342038 -0.174101 0.270874 0.045 Uiso 1 1 calc R U . . .
C41 C 0.21545(17) -0.1315(3) 0.20614(14) 0.0368(7) Uani 1 1 d . . . . .
H41 H 0.221306 -0.177548 0.241252 0.044 Uiso 1 1 calc R U . . .
C42 C 0.15431(16) -0.1009(3) 0.16523(15) 0.0369(7) Uani 1 1 d . . . . .
H42 H 0.117901 -0.126517 0.171882 0.044 Uiso 1 1 calc R U . . .
C43 C 0.14492(15) -0.0319(3) 0.11352(14) 0.0318(6) Uani 1 1 d . . . . .
H43 H 0.102189 -0.011040 0.085503 0.038 Uiso 1 1 calc R U . . .
C44 C 0.19700(14) 0.0059(2) 0.10299(13) 0.0293(6) Uani 1 1 d . . . . .
H44 H 0.190047 0.053320 0.068054 0.035 Uiso 1 1 calc R U . . .
C45 C 0.26056(14) -0.0255(2) 0.14371(13) 0.0268(5) Uani 1 1 d . . . . .
C46 C 0.27015(15) -0.0948(3) 0.19638(13) 0.0306(6) Uani 1 1 d . . . . .
C47 C 0.41195(19) -0.4427(3) -0.05861(17) 0.0438(8) Uani 1 1 d . . . . .
C48 C 0.44933(18) -0.4001(4) -0.09070(18) 0.0469(8) Uani 1 1 d . . . . .
H48A H 0.495652 -0.404772 -0.063483 0.056 Uiso 1 1 calc R U . . .
H48B H 0.437586 -0.317743 -0.103190 0.056 Uiso 1 1 calc R U . . .
H48C H 0.440110 -0.449000 -0.127200 0.056 Uiso 1 1 calc R U . . .
C49 C 0.1365(2) -0.0485(3) -0.25674(17) 0.0521(9) Uani 1 1 d . . . . .
C50 C 0.1489(3) 0.0684(4) -0.2312(3) 0.099(2) Uani 1 1 d . . . . .
H50A H 0.195739 0.082943 -0.212411 0.119 Uiso 1 1 calc R U . . .
H50B H 0.131851 0.075608 -0.199949 0.119 Uiso 1 1 calc R U . . .
H50C H 0.127582 0.126465 -0.263869 0.119 Uiso 1 1 calc R U . . .
H8 H 0.184300 0.213700 0.000400 0.026 Uiso 1 1 d . U . . .
H15 H 0.337200 0.446699 0.008901 0.026 Uiso 1 1 d . U . . .
H16 H 0.347100 0.438900 0.068601 0.026 Uiso 1 1 d . U . . .
H18 H 0.265000 -0.025201 -0.053101 0.026 Uiso 1 1 d . U . . .
H25 H 0.200100 0.006300 -0.051001 0.026 Uiso 1 1 d . U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Cd1 O3 2.1687(17) . ?
Cd1 N4 2.349(2) . ?
Cd1 O4 2.3507(19) . ?
Cd1 N1 2.356(2) . ?
Cd1 N3 2.373(2) . ?
Cd1 O1 2.504(2) . ?
Cd2 O3 2.1887(16) . ?
Cd2 O5 2.356(2) . ?
Cd2 N5 2.374(2) . ?
Cd2 N2 2.377(2) . ?
Cd2 N6 2.408(2) . ?
Cd2 O2 2.5036(19) . ?
Cl1 O8 1.410(3) . ?
Cl1 O7 1.420(3) . ?
Cl1 O9 1.426(3) . ?
Cl1 O6 1.435(2) . ?
Cl2 O13 1.394(3) . ?
Cl2 O12 1.395(4) . ?
Cl2 O10 1.405(3) . ?
Cl2 O11 1.476(3) . ?
Cl3 O17 1.273(7) . ?
Cl3 O14 1.397(3) . ?
Cl3 O16 1.400(7) . ?
Cl3 O15 1.404(4) . ?
O1 C3 1.422(4) . ?
O1 C2 1.435(3) . ?
O2 C4 1.430(3) . ?
O2 C5 1.432(3) . ?
O3 H8 0.7844 . ?
O4 H15 0.8582 . ?
O4 H16 0.8793 . ?
O5 H18 0.9710 . ?
O5 H25 0.9986 . ?
N1 C17 1.477(4) . ?
N1 C7 1.479(4) . ?
N1 C1 1.484(4) . ?
N2 C27 1.476(4) . ?
N2 C37 1.480(4) . ?
N2 C6 1.485(4) . ?
N3 C8 1.322(4) . ?
N3 C15 1.376(4) . ?
N4 C18 1.323(4) . ?
N4 C25 1.379(4) . ?
N5 C28 1.317(4) . ?
N5 C35 1.377(4) . ?
N6 C38 1.318(4) . ?
N6 C45 1.380(4) . ?
N7 C47 1.125(5) . ?
N8 C49 1.121(5) . ?
C1 C2 1.500(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.508(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.423(5) . ?
C9 C10 1.352(6) . ?
C9 H9 0.9500 . ?
C10 C16 1.403(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.357(6) . ?
C11 C16 1.414(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.365(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(4) . ?
C17 C18 1.508(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.419(4) . ?
C19 C20 1.352(4) . ?
C19 H19 0.9500 . ?
C20 C26 1.415(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(5) . ?
C21 C26 1.415(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.419(4) . ?
C27 C28 1.504(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.416(4) . ?
C29 C30 1.353(5) . ?
C29 H29 0.9500 . ?
C30 C36 1.415(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.355(5) . ?
C31 C36 1.420(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.413(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.417(4) . ?
C37 C38 1.503(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.417(4) . ?
C39 C40 1.359(5) . ?
C39 H39 0.9500 . ?
C40 C46 1.405(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(5) . ?
C41 C46 1.418(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.403(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.423(4) . ?
C47 C48 1.445(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.432(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
O3 Cd1 N4 112.84(7) . . ?
O3 Cd1 O4 82.38(7) . . ?
N4 Cd1 O4 153.71(7) . . ?
O3 Cd1 N1 171.20(7) . . ?
N4 Cd1 N1 74.35(8) . . ?
O4 Cd1 N1 89.08(8) . . ?
O3 Cd1 N3 111.27(8) . . ?
N4 Cd1 N3 97.55(8) . . ?
O4 Cd1 N3 96.31(7) . . ?
N1 Cd1 N3 71.63(9) . . ?
O3 Cd1 O1 103.32(6) . . ?
N4 Cd1 O1 80.43(7) . . ?
O4 Cd1 O1 75.05(7) . . ?
N1 Cd1 O1 72.25(8) . . ?
N3 Cd1 O1 142.93(8) . . ?
O3 Cd2 O5 90.46(7) . . ?
O3 Cd2 N5 111.97(7) . . ?
O5 Cd2 N5 86.16(8) . . ?
O3 Cd2 N2 153.03(8) . . ?
O5 Cd2 N2 116.49(8) . . ?
N5 Cd2 N2 73.14(8) . . ?
O3 Cd2 N6 108.46(7) . . ?
O5 Cd2 N6 90.04(8) . . ?
N5 Cd2 N6 139.41(8) . . ?
N2 Cd2 N6 72.65(8) . . ?
O3 Cd2 O2 81.68(6) . . ?
O5 Cd2 O2 161.74(7) . . ?
N5 Cd2 O2 112.06(7) . . ?
N2 Cd2 O2 72.22(7) . . ?
N6 Cd2 O2 77.03(7) . . ?
O8 Cl1 O7 108.8(2) . . ?
O8 Cl1 O9 111.0(3) . . ?
O7 Cl1 O9 107.3(3) . . ?
O8 Cl1 O6 110.40(19) . . ?
O7 Cl1 O6 108.59(17) . . ?
O9 Cl1 O6 110.76(18) . . ?
O13 Cl2 O12 115.2(3) . . ?
O13 Cl2 O10 113.2(2) . . ?
O12 Cl2 O10 109.7(2) . . ?
O13 Cl2 O11 106.7(2) . . ?
O12 Cl2 O11 104.9(3) . . ?
O10 Cl2 O11 106.4(2) . . ?
O17 Cl3 O14 115.6(7) . . ?
O17 Cl3 O16 108.5(7) . . ?
O14 Cl3 O16 105.3(3) . . ?
O17 Cl3 O15 110.3(6) . . ?
O14 Cl3 O15 108.9(3) . . ?
O16 Cl3 O15 107.9(4) . . ?
C3 O1 C2 113.6(2) . . ?
C3 O1 Cd1 132.41(17) . . ?
C2 O1 Cd1 110.19(17) . . ?
C4 O2 C5 114.4(2) . . ?
C4 O2 Cd2 120.90(16) . . ?
C5 O2 Cd2 111.87(16) . . ?
Cd1 O3 Cd2 126.19(8) . . ?
Cd1 O3 H8 113.9 . . ?
Cd2 O3 H8 116.3 . . ?
Cd1 O4 H15 129.0 . . ?
Cd1 O4 H16 110.9 . . ?
H15 O4 H16 102.5 . . ?
Cd2 O5 H18 113.2 . . ?
Cd2 O5 H25 118.8 . . ?
H18 O5 H25 102.5 . . ?
C17 N1 C7 110.0(2) . . ?
C17 N1 C1 112.2(3) . . ?
C7 N1 C1 110.7(3) . . ?
C17 N1 Cd1 108.67(17) . . ?
C7 N1 Cd1 105.26(18) . . ?
C1 N1 Cd1 109.82(18) . . ?
C27 N2 C37 110.1(2) . . ?
C27 N2 C6 109.5(2) . . ?
C37 N2 C6 111.3(2) . . ?
C27 N2 Cd2 108.08(18) . . ?
C37 N2 Cd2 112.64(17) . . ?
C6 N2 Cd2 105.11(16) . . ?
C8 N3 C15 119.3(3) . . ?
C8 N3 Cd1 113.7(2) . . ?
C15 N3 Cd1 126.92(19) . . ?
C18 N4 C25 118.6(2) . . ?
C18 N4 Cd1 114.43(18) . . ?
C25 N4 Cd1 126.97(17) . . ?
C28 N5 C35 118.5(2) . . ?
C28 N5 Cd2 114.9(2) . . ?
C35 N5 Cd2 126.49(18) . . ?
C38 N6 C45 118.9(2) . . ?
C38 N6 Cd2 115.72(19) . . ?
C45 N6 Cd2 125.24(18) . . ?
N1 C1 C2 112.8(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C1 108.1(3) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 108.0(2) . . ?
O1 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
O1 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 C3 112.1(2) . . ?
O2 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
O2 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
O2 C5 C6 107.8(2) . . ?
O2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N2 C6 C5 112.5(2) . . ?
N2 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C8 110.7(2) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 C9 122.1(3) . . ?
N3 C8 C7 117.8(3) . . ?
C9 C8 C7 120.2(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C16 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C16 C10 H10 119.8 . . ?
C12 C11 C16 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C16 C11 H11 119.5 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N3 C15 C14 119.6(3) . . ?
N3 C15 C16 121.1(3) . . ?
C14 C15 C16 119.2(3) . . ?
C10 C16 C11 123.4(3) . . ?
C10 C16 C15 117.8(4) . . ?
C11 C16 C15 118.7(3) . . ?
N1 C17 C18 115.5(2) . . ?
N1 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
N1 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
N4 C18 C19 122.9(3) . . ?
N4 C18 C17 119.8(2) . . ?
C19 C18 C17 117.2(2) . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C26 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C26 C20 H20 120.0 . . ?
C22 C21 C26 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C26 C21 H21 119.7 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N4 C25 C24 119.5(2) . . ?
N4 C25 C26 121.4(2) . . ?
C24 C25 C26 119.0(3) . . ?
C21 C26 C20 123.0(3) . . ?
C21 C26 C25 119.2(3) . . ?
C20 C26 C25 117.7(3) . . ?
N2 C27 C28 113.7(2) . . ?
N2 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
N2 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N5 C28 C29 123.2(3) . . ?
N5 C28 C27 118.6(3) . . ?
C29 C28 C27 118.1(3) . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C36 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C36 C30 H30 120.2 . . ?
C32 C31 C36 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C36 C31 H31 119.6 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
N5 C35 C34 119.7(2) . . ?
N5 C35 C36 121.5(3) . . ?
C34 C35 C36 118.8(3) . . ?
C30 C36 C35 117.9(3) . . ?
C30 C36 C31 122.8(3) . . ?
C35 C36 C31 119.3(3) . . ?
N2 C37 C38 115.0(2) . . ?
N2 C37 H37A 108.5 . . ?
C38 C37 H37A 108.5 . . ?
N2 C37 H37B 108.5 . . ?
C38 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
N6 C38 C39 122.6(3) . . ?
N6 C38 C37 120.1(3) . . ?
C39 C38 C37 117.1(3) . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C46 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C46 C40 H40 120.1 . . ?
C42 C41 C46 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C46 C41 H41 119.9 . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
N6 C45 C44 119.6(2) . . ?
N6 C45 C46 121.3(3) . . ?
C44 C45 C46 119.1(3) . . ?
C40 C46 C41 122.9(3) . . ?
C40 C46 C45 117.9(3) . . ?
C41 C46 C45 119.2(3) . . ?
N7 C47 C48 179.3(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C50 176.8(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
C17 N1 C1 C2 74.4(3) . . . . ?
C7 N1 C1 C2 -162.4(3) . . . . ?
Cd1 N1 C1 C2 -46.6(3) . . . . ?
C3 O1 C2 C1 158.5(3) . . . . ?
Cd1 O1 C2 C1 -40.6(3) . . . . ?
N1 C1 C2 O1 60.1(3) . . . . ?
C2 O1 C3 C4 178.3(2) . . . . ?
Cd1 O1 C3 C4 23.0(4) . . . . ?
C5 O2 C4 C3 85.4(3) . . . . ?
Cd2 O2 C4 C3 -136.2(2) . . . . ?
O1 C3 C4 O2 59.4(3) . . . . ?
C4 O2 C5 C6 172.8(2) . . . . ?
Cd2 O2 C5 C6 30.6(3) . . . . ?
C27 N2 C6 C5 173.5(2) . . . . ?
C37 N2 C6 C5 -64.6(3) . . . . ?
Cd2 N2 C6 C5 57.6(2) . . . . ?
O2 C5 C6 N2 -61.2(3) . . . . ?
C17 N1 C7 C8 -67.6(3) . . . . ?
C1 N1 C7 C8 167.9(2) . . . . ?
Cd1 N1 C7 C8 49.3(3) . . . . ?
C15 N3 C8 C9 -1.0(4) . . . . ?
Cd1 N3 C8 C9 -177.7(2) . . . . ?
C15 N3 C8 C7 178.2(3) . . . . ?
Cd1 N3 C8 C7 1.4(3) . . . . ?
N1 C7 C8 N3 -35.7(4) . . . . ?
N1 C7 C8 C9 143.4(3) . . . . ?
N3 C8 C9 C10 1.1(5) . . . . ?
C7 C8 C9 C10 -178.0(3) . . . . ?
C8 C9 C10 C16 0.0(5) . . . . ?
C16 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C8 N3 C15 C14 -178.6(3) . . . . ?
Cd1 N3 C15 C14 -2.3(4) . . . . ?
C8 N3 C15 C16 -0.3(4) . . . . ?
Cd1 N3 C15 C16 176.0(2) . . . . ?
C13 C14 C15 N3 177.8(3) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C9 C10 C16 C11 178.1(4) . . . . ?
C9 C10 C16 C15 -1.2(5) . . . . ?
C12 C11 C16 C10 -179.2(4) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
N3 C15 C16 C10 1.4(4) . . . . ?
C14 C15 C16 C10 179.6(3) . . . . ?
N3 C15 C16 C11 -178.0(3) . . . . ?
C14 C15 C16 C11 0.3(4) . . . . ?
C7 N1 C17 C18 144.1(3) . . . . ?
C1 N1 C17 C18 -92.2(3) . . . . ?
Cd1 N1 C17 C18 29.4(3) . . . . ?
C25 N4 C18 C19 -3.1(4) . . . . ?
Cd1 N4 C18 C19 176.3(2) . . . . ?
C25 N4 C18 C17 179.9(3) . . . . ?
Cd1 N4 C18 C17 -0.6(3) . . . . ?
N1 C17 C18 N4 -20.6(4) . . . . ?
N1 C17 C18 C19 162.3(3) . . . . ?
N4 C18 C19 C20 2.4(4) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
C18 C19 C20 C26 0.0(4) . . . . ?
C26 C21 C22 C23 1.4(5) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C18 N4 C25 C24 -178.1(3) . . . . ?
Cd1 N4 C25 C24 2.5(4) . . . . ?
C18 N4 C25 C26 1.5(4) . . . . ?
Cd1 N4 C25 C26 -177.85(19) . . . . ?
C23 C24 C25 N4 -179.7(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C22 C21 C26 C20 178.6(3) . . . . ?
C22 C21 C26 C25 -1.0(4) . . . . ?
C19 C20 C26 C21 179.0(3) . . . . ?
C19 C20 C26 C25 -1.5(4) . . . . ?
N4 C25 C26 C21 -179.7(3) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
N4 C25 C26 C20 0.8(4) . . . . ?
C24 C25 C26 C20 -179.6(3) . . . . ?
C37 N2 C27 C28 160.8(3) . . . . ?
C6 N2 C27 C28 -76.6(3) . . . . ?
Cd2 N2 C27 C28 37.4(3) . . . . ?
C35 N5 C28 C29 2.3(4) . . . . ?
Cd2 N5 C28 C29 -174.0(2) . . . . ?
C35 N5 C28 C27 -173.0(3) . . . . ?
Cd2 N5 C28 C27 10.7(3) . . . . ?
N2 C27 C28 N5 -34.0(4) . . . . ?
N2 C27 C28 C29 150.5(3) . . . . ?
N5 C28 C29 C30 -2.1(5) . . . . ?
C27 C28 C29 C30 173.2(3) . . . . ?
C28 C29 C30 C36 0.3(5) . . . . ?
C36 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C28 N5 C35 C34 178.4(3) . . . . ?
Cd2 N5 C35 C34 -5.7(4) . . . . ?
C28 N5 C35 C36 -0.7(4) . . . . ?
Cd2 N5 C35 C36 175.1(2) . . . . ?
C33 C34 C35 N5 -178.9(3) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C29 C30 C36 C35 1.2(5) . . . . ?
C29 C30 C36 C31 -179.7(3) . . . . ?
N5 C35 C36 C30 -1.0(4) . . . . ?
C34 C35 C36 C30 179.9(3) . . . . ?
N5 C35 C36 C31 179.8(3) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C32 C31 C36 C30 179.9(3) . . . . ?
C32 C31 C36 C35 -1.0(5) . . . . ?
C27 N2 C37 C38 -142.2(3) . . . . ?
C6 N2 C37 C38 96.2(3) . . . . ?
Cd2 N2 C37 C38 -21.5(3) . . . . ?
C45 N6 C38 C39 -0.3(4) . . . . ?
Cd2 N6 C38 C39 174.9(2) . . . . ?
C45 N6 C38 C37 175.2(3) . . . . ?
Cd2 N6 C38 C37 -9.6(3) . . . . ?
N2 C37 C38 N6 21.5(4) . . . . ?
N2 C37 C38 C39 -162.8(3) . . . . ?
N6 C38 C39 C40 0.2(5) . . . . ?
C37 C38 C39 C40 -175.4(3) . . . . ?
C38 C39 C40 C46 0.2(5) . . . . ?
C46 C41 C42 C43 -0.7(5) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C42 C43 C44 C45 0.7(4) . . . . ?
C38 N6 C45 C44 -177.5(3) . . . . ?
Cd2 N6 C45 C44 7.7(3) . . . . ?
C38 N6 C45 C46 0.1(4) . . . . ?
Cd2 N6 C45 C46 -174.67(19) . . . . ?
C43 C44 C45 N6 176.5(3) . . . . ?
C43 C44 C45 C46 -1.1(4) . . . . ?
C39 C40 C46 C41 176.7(3) . . . . ?
C39 C40 C46 C45 -0.4(4) . . . . ?
C42 C41 C46 C40 -176.9(3) . . . . ?
C42 C41 C46 C45 0.3(5) . . . . ?
N6 C45 C46 C40 0.3(4) . . . . ?
C44 C45 C46 C40 177.9(3) . . . . ?
N6 C45 C46 C41 -177.0(3) . . . . ?
C44 C45 C46 C41 0.6(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H8 O11 . . . 2.917(4) 0.7845(15) 2.167(4) 160.03(19) no
O4 H15 N7 . . 1_565 2.791(6) 0.858(2) 1.937(5) 173.03(17) no
O4 H16 O2 . . . 2.929(3) 0.8793(17) 2.568(2) 105.53(15) no
O4 H16 O7 . . . 2.866(3) 0.8793(17) 2.042(3) 155.6(2) no
O5 H18 O14 . . . 2.801(5) 0.971(3) 1.852(4) 164.90(16) no
O5 H25 O12 . . . 2.893(5) 0.999(2) 1.901(4) 171.9(3) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_BAPTQ-Cd(ClO4)2-171115
_database_code_depnum_ccdc_archive 'CCDC 1880581'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H60 Cd2 Cl4 N10 O20'
_chemical_formula_moiety         'C62 H60 Cd2 Cl4 N10 O20'
_chemical_formula_weight         1631.84
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3738(8)
_cell_length_b                   17.9552(14)
_cell_length_c                   18.3514(13)
_cell_angle_alpha                103.789(3)
_cell_angle_beta                 90.8890(10)
_cell_angle_gamma                108.016(3)
_cell_volume                     3747.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8060
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652.00
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.962

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            36976
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16805
_reflns_number_gt                13812
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1533
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16805
_refine_ls_number_parameters     887
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0729P)²+8.5004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.55
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cd1 Cd 0.09935(2) 0.30042(2) 0.50741(2) 0.02760(9) Uani 1 1 d . . . . .
Cd2 Cd 0.21209(3) 0.28984(2) 0.99589(2) 0.03001(9) Uani 1 1 d . . . . .
Cl1 Cl 0.37054(10) 0.17238(8) 0.33684(6) 0.0432(3) Uani 1 1 d . . . . .
Cl2 Cl 0.41502(10) 0.38784(7) 0.77385(6) 0.0399(2) Uani 1 1 d . . . . .
Cl3 Cl -0.03225(18) 0.33168(14) 1.25903(9) 0.0772(5) Uani 1 1 d . . . . .
Cl4 Cl 0.20284(11) -0.16178(8) 0.15408(8) 0.0521(3) Uani 1 1 d . . . . .
O1 O -0.0119(2) 0.43826(18) 0.56495(16) 0.0315(6) Uani 1 1 d . . . . .
O2 O 0.1195(3) 0.24561(19) 0.38364(16) 0.0377(7) Uani 1 1 d . . . . .
O3 O 0.4541(2) 0.42876(18) 1.05609(16) 0.0323(6) Uani 1 1 d . . . . .
O4 O 0.1208(3) 0.2351(2) 0.87694(17) 0.0413(7) Uani 1 1 d . . . . .
O5 O 0.3259(5) 0.2371(3) 0.3317(3) 0.0795(15) Uani 1 1 d . . . . .
O6 O 0.4578(5) 0.2075(5) 0.3964(4) 0.130(3) Uani 1 1 d . . . . .
O7 O 0.4154(6) 0.1481(3) 0.2684(3) 0.0942(19) Uani 1 1 d . . . . .
O8 O 0.2831(7) 0.1129(4) 0.3518(5) 0.143(3) Uani 1 1 d . . . . .
O9 O 0.3941(4) 0.3179(3) 0.7120(3) 0.0810(15) Uani 1 1 d . . . . .
O10 O 0.3143(3) 0.3786(3) 0.8129(2) 0.0605(10) Uani 1 1 d . . . . .
O11 O 0.5082(3) 0.3949(3) 0.8230(2) 0.0605(10) Uani 1 1 d . . . . .
O12 O 0.4404(4) 0.4598(3) 0.7463(2) 0.0686(12) Uani 1 1 d . . . . .
O13 O -0.0145(8) 0.3416(7) 1.1866(4) 0.176(5) Uani 1 1 d . . . . .
O14 O -0.0577(12) 0.2520(5) 1.2561(4) 0.214(6) Uani 1 1 d . . . . .
O15 O -0.1061(7) 0.3686(6) 1.2928(4) 0.146(3) Uani 1 1 d . . . . .
O16 O 0.0733(6) 0.3618(8) 1.3061(5) 0.175(4) Uani 1 1 d . . . . .
O17 O 0.2906(6) -0.1110(5) 0.1244(5) 0.130(3) Uani 1 1 d . . . . .
O18 O 0.1081(3) -0.1318(2) 0.1598(2) 0.0557(9) Uani 1 1 d . . . . .
O19 O 0.1762(8) -0.2321(5) 0.1082(9) 0.291(10) Uani 1 1 d . . . . .
O20 O 0.2486(7) -0.1615(8) 0.2226(5) 0.206(6) Uani 1 1 d . . . . .
N1 N 0.0629(3) 0.34738(19) 0.63733(17) 0.0248(6) Uani 1 1 d . . . . .
N2 N 0.2269(3) 0.4305(2) 0.54865(18) 0.0276(6) Uani 1 1 d . . . . .
N3 N 0.0077(3) 0.18582(19) 0.54972(18) 0.0283(7) Uani 1 1 d . . . . .
N4 N 0.2971(3) 0.3361(2) 1.12574(19) 0.0330(7) Uani 1 1 d . . . . .
N5 N 0.2061(3) 0.4196(2) 1.03758(19) 0.0314(7) Uani 1 1 d . . . . .
N6 N 0.1944(3) 0.1738(2) 1.0389(2) 0.0408(9) Uani 1 1 d . . . . .
N7 N 0.2673(3) 0.2594(2) 0.5296(2) 0.0357(8) Uani 1 1 d . . . . .
N8 N -0.0773(3) 0.2842(2) 0.4478(2) 0.0395(8) Uani 1 1 d . . . . .
N9 N 0.3685(3) 0.2721(2) 0.9360(2) 0.0389(8) Uani 1 1 d . . . . .
N10 N 0.0133(3) 0.2582(3) 1.0238(2) 0.0361(9) Uani 1 1 d . . . . .
C1 C -0.0918(3) 0.3971(2) 0.6057(2) 0.0286(8) Uani 1 1 d . . . . .
C2 C -0.0536(3) 0.3491(2) 0.6434(2) 0.0258(7) Uani 1 1 d . . . . .
C3 C -0.1289(4) 0.3053(3) 0.6855(2) 0.0307(8) Uani 1 1 d . . . . .
H3 H -0.104507 0.272803 0.711728 0.037 Uiso 1 1 calc R U . . .
C4 C -0.2392(4) 0.3087(3) 0.6893(2) 0.0341(9) Uani 1 1 d . . . . .
H4 H -0.290448 0.277779 0.717312 0.041 Uiso 1 1 calc R U . . .
C5 C -0.2746(4) 0.3569(3) 0.6526(2) 0.0365(9) Uani 1 1 d . . . . .
H5 H -0.349777 0.359862 0.656031 0.044 Uiso 1 1 calc R U . . .
C6 C -0.2008(4) 0.4010(3) 0.6108(2) 0.0326(8) Uani 1 1 d . . . . .
H6 H -0.225555 0.434039 0.585432 0.039 Uiso 1 1 calc R U . . .
C7 C -0.0498(4) 0.4838(3) 0.5214(2) 0.0321(8) Uani 1 1 d . . . . .
H7A H -0.069784 0.528818 0.554743 0.038 Uiso 1 1 calc R U . . .
H7B H -0.117560 0.448631 0.486190 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1477(3) 0.4285(2) 0.6716(2) 0.0272(7) Uani 1 1 d . . . . .
H8A H 0.193678 0.423783 0.713920 0.033 Uiso 1 1 calc R U . . .
H8B H 0.105489 0.465986 0.693252 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2285(3) 0.4662(2) 0.6198(2) 0.0273(7) Uani 1 1 d . . . . .
C10 C 0.3063(4) 0.5440(2) 0.6554(2) 0.0335(9) Uani 1 1 d . . . . .
H10 H 0.305787 0.566933 0.707657 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3815(4) 0.5853(3) 0.6143(3) 0.0361(9) Uani 1 1 d . . . . .
H11 H 0.433910 0.637454 0.637251 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4583(4) 0.5883(3) 0.4913(3) 0.0361(9) Uani 1 1 d . . . . .
H12 H 0.511458 0.640598 0.512656 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4576(4) 0.5509(3) 0.4164(3) 0.0387(10) Uani 1 1 d . . . . .
H13 H 0.510126 0.577393 0.386128 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3794(4) 0.4737(3) 0.3847(3) 0.0393(10) Uani 1 1 d . . . . .
H14 H 0.378940 0.448106 0.332990 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3030(4) 0.4345(3) 0.4283(2) 0.0342(9) Uani 1 1 d . . . . .
H15 H 0.250133 0.382279 0.406184 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3024(3) 0.4710(2) 0.5050(2) 0.0279(8) Uani 1 1 d . . . . .
C17 C 0.3804(3) 0.5493(2) 0.5366(2) 0.0320(8) Uani 1 1 d . . . . .
C18 C 0.0878(3) 0.2850(2) 0.6681(2) 0.0273(8) Uani 1 1 d . . . . .
H18A H 0.070391 0.292771 0.721302 0.033 Uiso 1 1 calc R U . . .
H18B H 0.170230 0.291740 0.667040 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0196(3) 0.2003(2) 0.6243(2) 0.0269(7) Uani 1 1 d . . . . .
C20 C -0.0284(4) 0.1402(2) 0.6628(2) 0.0317(8) Uani 1 1 d . . . . .
H20 H -0.017985 0.153134 0.716233 0.038 Uiso 1 1 calc R U . . .
C21 C -0.0899(4) 0.0635(3) 0.6230(2) 0.0368(9) Uani 1 1 d . . . . .
H21 H -0.122360 0.022694 0.648420 0.044 Uiso 1 1 calc R U . . .
C22 C -0.1663(4) -0.0326(3) 0.4984(3) 0.0425(10) Uani 1 1 d . . . . .
H22 H -0.199864 -0.075152 0.521594 0.051 Uiso 1 1 calc R U . . .
C23 C -0.1778(5) -0.0474(3) 0.4215(3) 0.0477(12) Uani 1 1 d . . . . .
H23 H -0.219311 -0.100106 0.391650 0.057 Uiso 1 1 calc R U . . .
C24 C -0.1284(4) 0.0149(3) 0.3865(3) 0.0440(11) Uani 1 1 d . . . . .
H24 H -0.137469 0.004138 0.333148 0.053 Uiso 1 1 calc R U . . .
C25 C -0.0674(4) 0.0909(3) 0.4285(2) 0.0366(9) Uani 1 1 d . . . . .
H25 H -0.033630 0.132357 0.404009 0.044 Uiso 1 1 calc R U . . .
C26 C -0.0544(4) 0.1082(2) 0.5080(2) 0.0315(8) Uani 1 1 d . . . . .
C27 C -0.1046(4) 0.0457(3) 0.5435(2) 0.0361(9) Uani 1 1 d . . . . .
C28 C 0.4956(4) 0.3856(3) 1.0956(2) 0.0317(8) Uani 1 1 d . . . . .
C29 C 0.4143(4) 0.3354(3) 1.1315(2) 0.0325(8) Uani 1 1 d . . . . .
C30 C 0.4498(4) 0.2893(3) 1.1704(2) 0.0398(10) Uani 1 1 d . . . . .
H30 H 0.395941 0.255095 1.194542 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5631(4) 0.2919(3) 1.1751(3) 0.0444(11) Uani 1 1 d . . . . .
H31 H 0.586118 0.259177 1.201856 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6420(4) 0.3417(3) 1.1410(3) 0.0461(11) Uani 1 1 d . . . . .
H32 H 0.719730 0.344028 1.144789 0.055 Uiso 1 1 calc R U . . .
C33 C 0.6078(4) 0.3886(3) 1.1009(2) 0.0392(10) Uani 1 1 d . . . . .
H33 H 0.662255 0.422872 1.077166 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5340(4) 0.4804(2) 1.0186(2) 0.0316(8) Uani 1 1 d . . . . .
H34A H 0.569045 0.448198 0.980566 0.038 Uiso 1 1 calc R U . . .
H34B H 0.595366 0.521763 1.055345 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2896(4) 0.4172(3) 1.1597(2) 0.0356(9) Uani 1 1 d . . . . .
H35A H 0.367544 0.454022 1.179634 0.043 Uiso 1 1 calc R U . . .
H35B H 0.243788 0.413679 1.203287 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2388(3) 0.4553(3) 1.1093(2) 0.0344(9) Uani 1 1 d . . . . .
C37 C 0.2298(4) 0.5321(3) 1.1447(3) 0.0452(11) Uani 1 1 d . . . . .
H37 H 0.250016 0.554336 1.197319 0.054 Uiso 1 1 calc R U . . .
C38 C 0.1923(4) 0.5739(3) 1.1031(3) 0.0477(12) Uani 1 1 d . . . . .
H38 H 0.188639 0.626244 1.126238 0.057 Uiso 1 1 calc R U . . .
C39 C 0.1179(4) 0.5784(3) 0.9801(4) 0.0496(13) Uani 1 1 d . . . . .
H39 H 0.113665 0.631087 1.001056 0.059 Uiso 1 1 calc R U . . .
C40 C 0.0836(4) 0.5418(4) 0.9053(4) 0.0561(15) Uani 1 1 d . . . . .
H40 H 0.057543 0.569588 0.874355 0.067 Uiso 1 1 calc R U . . .
C41 C 0.0872(5) 0.4627(4) 0.8741(3) 0.0490(12) Uani 1 1 d . . . . .
H41 H 0.060642 0.436698 0.822639 0.059 Uiso 1 1 calc R U . . .
C42 C 0.1285(4) 0.4233(3) 0.9174(3) 0.0400(10) Uani 1 1 d . . . . .
H42 H 0.132562 0.370742 0.895549 0.048 Uiso 1 1 calc R U . . .
C43 C 0.1645(4) 0.4597(3) 0.9934(3) 0.0345(9) Uani 1 1 d . . . . .
C44 C 0.1586(4) 0.5394(3) 1.0256(3) 0.0402(10) Uani 1 1 d . . . . .
C45 C 0.2162(4) 0.2748(3) 1.1577(2) 0.0370(10) Uani 1 1 d . . . . .
H45A H 0.142162 0.285245 1.159905 0.044 Uiso 1 1 calc R U . . .
H45B H 0.246074 0.281207 1.209981 0.044 Uiso 1 1 calc R U . . .
C46 C 0.1964(4) 0.1890(3) 1.1135(3) 0.0420(11) Uani 1 1 d . . . . .
C47 C 0.1765(6) 0.1286(3) 1.1531(3) 0.0662(19) Uani 1 1 d . . . . .
H47 H 0.179389 0.141971 1.206527 0.079 Uiso 1 1 calc R U . . .
C48 C 0.1531(8) 0.0504(4) 1.1125(4) 0.096(3) Uani 1 1 d . . . . .
H48 H 0.138627 0.008554 1.138010 0.115 Uiso 1 1 calc R U . . .
C49 C 0.1233(10) -0.0484(4) 0.9895(5) 0.114(4) Uani 1 1 d . . . . .
H49 H 0.103327 -0.092174 1.012672 0.137 Uiso 1 1 calc R U . . .
C50 C 0.1253(10) -0.0639(4) 0.9131(5) 0.110(4) Uani 1 1 d . . . . .
H50 H 0.110692 -0.118048 0.884057 0.132 Uiso 1 1 calc R U . . .
C51 C 0.1490(7) -0.0003(4) 0.8767(4) 0.077(2) Uani 1 1 d . . . . .
H51 H 0.149322 -0.011566 0.823437 0.092 Uiso 1 1 calc R U . . .
C52 C 0.1716(6) 0.0779(3) 0.9191(3) 0.0578(15) Uani 1 1 d . . . . .
H52 H 0.187315 0.120706 0.894771 0.069 Uiso 1 1 calc R U . . .
C53 C 0.1720(5) 0.0956(3) 0.9980(3) 0.0526(13) Uani 1 1 d . . . . .
C54 C 0.1500(8) 0.0306(4) 1.0339(4) 0.085(3) Uani 1 1 d . . . . .
C55 C 0.3390(4) 0.2371(3) 0.5436(2) 0.0350(9) Uani 1 1 d . . . . .
C56 C 0.4320(4) 0.2082(3) 0.5614(3) 0.0452(11) Uani 1 1 d . . . . .
H56A H 0.504850 0.245435 0.553273 0.054 Uiso 1 1 calc R U . . .
H56B H 0.420301 0.154051 0.528639 0.054 Uiso 1 1 calc R U . . .
H56C H 0.433099 0.205904 0.614191 0.054 Uiso 1 1 calc R U . . .
C57 C -0.1665(5) 0.2651(3) 0.4202(3) 0.0478(11) Uani 1 1 d . . . . .
C58 C -0.2815(6) 0.2392(6) 0.3853(6) 0.111(3) Uani 1 1 d . . . . .
H58A H -0.279931 0.246499 0.334041 0.133 Uiso 1 1 calc R U . . .
H58B H -0.324158 0.271659 0.414841 0.133 Uiso 1 1 calc R U . . .
H58C H -0.318656 0.181908 0.383296 0.133 Uiso 1 1 calc R U . . .
C59 C 0.4495(4) 0.2625(3) 0.9153(3) 0.0423(10) Uani 1 1 d . . . . .
C60 C 0.5556(5) 0.2500(4) 0.8891(4) 0.0684(18) Uani 1 1 d . . . . .
H60A H 0.602554 0.247797 0.931506 0.082 Uiso 1 1 calc R U . . .
H60B H 0.597717 0.294923 0.868320 0.082 Uiso 1 1 calc R U . . .
H60C H 0.537287 0.198937 0.849932 0.082 Uiso 1 1 calc R U . . .
C61 C -0.0661(12) 0.2450(6) 1.0374(5) 0.114(4) Uani 1 1 d . . . . .
C62 C -0.2003(10) 0.2209(9) 1.0569(8) 0.149(5) Uani 1 1 d . . . . .
H62A H -0.203270 0.239961 1.111249 0.179 Uiso 1 1 calc R U . . .
H62B H -0.235974 0.161934 1.040987 0.179 Uiso 1 1 calc R U . . .
H62C H -0.241500 0.246476 1.029911 0.179 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Cd1 O2 2.301(3) . ?
Cd1 N2 2.315(3) . ?
Cd1 N8 2.332(4) . ?
Cd1 N3 2.339(3) . ?
Cd1 N1 2.431(3) . ?
Cd1 N7 2.467(4) . ?
Cd2 O4 2.285(3) . ?
Cd2 N5 2.298(3) . ?
Cd2 N9 2.310(4) . ?
Cd2 N6 2.349(4) . ?
Cd2 N4 2.432(3) . ?
Cd2 N10 2.439(4) . ?
Cl1 O8 1.349(5) . ?
Cl1 O6 1.404(6) . ?
Cl1 O7 1.408(4) . ?
Cl1 O5 1.453(5) . ?
Cl2 O11 1.408(4) . ?
Cl2 O9 1.429(4) . ?
Cl2 O10 1.432(4) . ?
Cl2 O12 1.446(4) . ?
Cl3 O14 1.354(8) . ?
Cl3 O15 1.362(6) . ?
Cl3 O13 1.395(5) . ?
Cl3 O16 1.432(8) . ?
Cl4 O19 1.281(7) . ?
Cl4 O20 1.369(7) . ?
Cl4 O17 1.396(6) . ?
Cl4 O18 1.429(4) . ?
O1 C1 1.385(5) . ?
O1 C7 1.438(5) . ?
O3 C28 1.376(5) . ?
O3 C34 1.438(4) . ?
N1 C2 1.457(5) . ?
N1 C18 1.476(5) . ?
N1 C8 1.488(5) . ?
N2 C9 1.307(5) . ?
N2 C16 1.387(5) . ?
N3 C19 1.327(5) . ?
N3 C26 1.389(5) . ?
N4 C29 1.456(6) . ?
N4 C35 1.473(6) . ?
N4 C45 1.484(5) . ?
N5 C36 1.315(5) . ?
N5 C43 1.392(6) . ?
N6 C46 1.327(6) . ?
N6 C53 1.365(6) . ?
N7 C55 1.130(6) . ?
N8 C57 1.122(6) . ?
N9 C59 1.126(6) . ?
N10 C61 0.988(14) . ?
C1 C6 1.376(6) . ?
C1 C2 1.404(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C7 1.509(8) 2_566 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.511(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.420(5) . ?
C10 C11 1.360(6) . ?
C10 H10 0.9500 . ?
C11 C17 1.417(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(7) . ?
C12 C17 1.412(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(6) . ?
C18 C19 1.508(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.413(5) . ?
C20 C21 1.365(6) . ?
C20 H20 0.9500 . ?
C21 C27 1.413(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(7) . ?
C22 C27 1.417(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.415(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.414(6) . ?
C28 C33 1.374(6) . ?
C28 C29 1.413(5) . ?
C29 C30 1.374(6) . ?
C30 C31 1.390(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C34 1.500(9) 2_667 ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.506(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.417(6) . ?
C37 C38 1.354(8) . ?
C37 H37 0.9500 . ?
C38 C44 1.408(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(9) . ?
C39 C44 1.389(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.414(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.436(6) . ?
C45 C46 1.502(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.408(6) . ?
C47 C48 1.361(9) . ?
C47 H47 0.9500 . ?
C48 C54 1.397(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.365(12) . ?
C49 C54 1.392(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.414(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.407(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.429(7) . ?
C55 C56 1.461(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.439(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.468(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.649(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
O2 Cd1 N2 110.09(11) . . ?
O2 Cd1 N8 78.22(12) . . ?
N2 Cd1 N8 117.85(13) . . ?
O2 Cd1 N3 102.70(11) . . ?
N2 Cd1 N3 141.75(11) . . ?
N8 Cd1 N3 87.27(13) . . ?
O2 Cd1 N1 174.74(11) . . ?
N2 Cd1 N1 75.13(11) . . ?
N8 Cd1 N1 98.92(12) . . ?
N3 Cd1 N1 72.62(11) . . ?
O2 Cd1 N7 82.14(12) . . ?
N2 Cd1 N7 83.99(12) . . ?
N8 Cd1 N7 154.60(13) . . ?
N3 Cd1 N7 81.48(12) . . ?
N1 Cd1 N7 99.31(11) . . ?
O4 Cd2 N5 108.69(12) . . ?
O4 Cd2 N9 83.17(13) . . ?
N5 Cd2 N9 117.92(13) . . ?
O4 Cd2 N6 101.99(13) . . ?
N5 Cd2 N6 140.73(13) . . ?
N9 Cd2 N6 89.13(15) . . ?
O4 Cd2 N4 174.27(12) . . ?
N5 Cd2 N4 74.91(13) . . ?
N9 Cd2 N4 99.19(13) . . ?
N6 Cd2 N4 72.91(13) . . ?
O4 Cd2 N10 79.41(13) . . ?
N5 Cd2 N10 81.18(13) . . ?
N9 Cd2 N10 157.67(14) . . ?
N6 Cd2 N10 80.99(15) . . ?
N4 Cd2 N10 96.97(13) . . ?
O8 Cl1 O6 112.4(5) . . ?
O8 Cl1 O7 113.5(4) . . ?
O6 Cl1 O7 110.6(4) . . ?
O8 Cl1 O5 106.6(4) . . ?
O6 Cl1 O5 104.9(4) . . ?
O7 Cl1 O5 108.2(3) . . ?
O11 Cl2 O9 110.2(3) . . ?
O11 Cl2 O10 109.9(3) . . ?
O9 Cl2 O10 107.9(3) . . ?
O11 Cl2 O12 109.0(3) . . ?
O9 Cl2 O12 109.9(3) . . ?
O10 Cl2 O12 110.0(3) . . ?
O14 Cl3 O15 116.1(7) . . ?
O14 Cl3 O13 108.4(5) . . ?
O15 Cl3 O13 112.9(4) . . ?
O14 Cl3 O16 98.7(8) . . ?
O15 Cl3 O16 108.9(6) . . ?
O13 Cl3 O16 111.0(6) . . ?
O19 Cl4 O20 111.3(9) . . ?
O19 Cl4 O17 106.3(8) . . ?
O20 Cl4 O17 105.6(5) . . ?
O19 Cl4 O18 111.1(4) . . ?
O20 Cl4 O18 112.9(5) . . ?
O17 Cl4 O18 109.1(3) . . ?
C1 O1 C7 116.5(3) . . ?
C28 O3 C34 117.5(3) . . ?
C2 N1 C18 114.1(3) . . ?
C2 N1 C8 111.4(3) . . ?
C18 N1 C8 110.5(3) . . ?
C2 N1 Cd1 112.2(2) . . ?
C18 N1 Cd1 98.7(2) . . ?
C8 N1 Cd1 109.3(2) . . ?
C9 N2 C16 118.8(3) . . ?
C9 N2 Cd1 115.8(3) . . ?
C16 N2 Cd1 125.4(3) . . ?
C19 N3 C26 118.4(3) . . ?
C19 N3 Cd1 112.6(2) . . ?
C26 N3 Cd1 129.0(3) . . ?
C29 N4 C35 111.5(3) . . ?
C29 N4 C45 113.8(4) . . ?
C35 N4 C45 110.1(3) . . ?
C29 N4 Cd2 112.0(2) . . ?
C35 N4 Cd2 109.4(3) . . ?
C45 N4 Cd2 99.3(2) . . ?
C36 N5 C43 119.1(4) . . ?
C36 N5 Cd2 116.3(3) . . ?
C43 N5 Cd2 124.4(3) . . ?
C46 N6 C53 118.6(4) . . ?
C46 N6 Cd2 112.1(3) . . ?
C53 N6 Cd2 128.9(3) . . ?
C55 N7 Cd1 174.2(4) . . ?
C57 N8 Cd1 169.7(4) . . ?
C59 N9 Cd2 171.2(4) . . ?
C61 N10 Cd2 177.2(7) . . ?
C6 C1 O1 124.8(4) . . ?
C6 C1 C2 120.5(4) . . ?
O1 C1 C2 114.8(3) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 N1 122.8(3) . . ?
C1 C2 N1 118.8(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O1 C7 C7 105.2(4) . 2_566 ?
O1 C7 H7A 110.7 . . ?
C7 C7 H7A 110.7 2_566 . ?
O1 C7 H7B 110.7 . . ?
C7 C7 H7B 110.7 2_566 . ?
H7A C7 H7B 108.8 . . ?
N1 C8 C9 116.4(3) . . ?
N1 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
N1 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
N2 C9 C10 123.1(4) . . ?
N2 C9 C8 123.0(3) . . ?
C10 C9 C8 113.9(3) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C17 118.8(4) . . ?
C10 C11 H11 120.6 . . ?
C17 C11 H11 120.6 . . ?
C13 C12 C17 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C17 C12 H12 119.8 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
N2 C16 C15 120.4(4) . . ?
N2 C16 C17 121.0(4) . . ?
C15 C16 C17 118.7(4) . . ?
C12 C17 C16 119.8(4) . . ?
C12 C17 C11 121.5(4) . . ?
C16 C17 C11 118.7(4) . . ?
N1 C18 C19 112.3(3) . . ?
N1 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N1 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 C20 122.8(4) . . ?
N3 C19 C18 117.2(3) . . ?
C20 C19 C18 120.0(3) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C27 119.1(4) . . ?
C20 C21 H21 120.5 . . ?
C27 C21 H21 120.5 . . ?
C23 C22 C27 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C27 C22 H22 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N3 C26 C27 121.3(4) . . ?
N3 C26 C25 119.6(4) . . ?
C27 C26 C25 119.1(4) . . ?
C21 C27 C26 118.5(4) . . ?
C21 C27 C22 122.4(4) . . ?
C26 C27 C22 119.1(4) . . ?
C33 C28 O3 124.0(4) . . ?
C33 C28 C29 120.3(4) . . ?
O3 C28 C29 115.8(4) . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 N4 123.3(4) . . ?
C28 C29 N4 118.0(4) . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.2(4) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
O3 C34 C34 105.7(4) . 2_667 ?
O3 C34 H34A 110.6 . . ?
C34 C34 H34A 110.6 2_667 . ?
O3 C34 H34B 110.6 . . ?
C34 C34 H34B 110.6 2_667 . ?
H34A C34 H34B 108.7 . . ?
N4 C35 C36 116.9(3) . . ?
N4 C35 H35A 108.1 . . ?
C36 C35 H35A 108.1 . . ?
N4 C35 H35B 108.1 . . ?
C36 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
N5 C36 C37 122.7(5) . . ?
N5 C36 C35 122.1(4) . . ?
C37 C36 C35 115.2(4) . . ?
C38 C37 C36 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C44 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C44 C38 H38 120.1 . . ?
C40 C39 C44 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C44 C39 H39 119.6 . . ?
C39 C40 C41 119.9(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.3(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 N5 120.4(4) . . ?
C42 C43 C44 119.3(4) . . ?
N5 C43 C44 120.3(4) . . ?
C39 C44 C38 122.7(5) . . ?
C39 C44 C43 119.2(5) . . ?
C38 C44 C43 118.1(5) . . ?
N4 C45 C46 113.7(4) . . ?
N4 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
N4 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
N6 C46 C47 123.6(5) . . ?
N6 C46 C45 118.2(4) . . ?
C47 C46 C45 118.2(4) . . ?
C48 C47 C46 118.0(5) . . ?
C48 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
C47 C48 C54 121.1(5) . . ?
C47 C48 H48 119.5 . . ?
C54 C48 H48 119.5 . . ?
C50 C49 C54 121.0(7) . . ?
C50 C49 H49 119.5 . . ?
C54 C49 H49 119.5 . . ?
C49 C50 C51 120.7(7) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 119.3(6) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 121.0(5) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
N6 C53 C52 119.9(4) . . ?
N6 C53 C54 121.3(5) . . ?
C52 C53 C54 118.8(5) . . ?
C49 C54 C48 123.5(6) . . ?
C49 C54 C53 119.0(6) . . ?
C48 C54 C53 117.4(6) . . ?
N7 C55 C56 179.8(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C57 C58 179.0(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N9 C59 C60 179.4(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N10 C61 C62 177.8(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
C7 O1 C1 C6 -4.2(6) . . . . ?
C7 O1 C1 C2 176.0(3) . . . . ?
C6 C1 C2 C3 0.4(6) . . . . ?
O1 C1 C2 C3 -179.7(3) . . . . ?
C6 C1 C2 N1 -179.3(4) . . . . ?
O1 C1 C2 N1 0.6(5) . . . . ?
C18 N1 C2 C3 10.1(5) . . . . ?
C8 N1 C2 C3 -115.8(4) . . . . ?
Cd1 N1 C2 C3 121.3(3) . . . . ?
C18 N1 C2 C1 -170.2(3) . . . . ?
C8 N1 C2 C1 63.9(4) . . . . ?
Cd1 N1 C2 C1 -59.0(4) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
N1 C2 C3 C4 -179.8(4) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
O1 C1 C6 C5 179.5(4) . . . . ?
C2 C1 C6 C5 -0.6(6) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C1 O1 C7 C7 -175.5(4) . . . 2_566 ?
C2 N1 C8 C9 -119.8(3) . . . . ?
C18 N1 C8 C9 112.2(4) . . . . ?
Cd1 N1 C8 C9 4.7(4) . . . . ?
C16 N2 C9 C10 -1.8(6) . . . . ?
Cd1 N2 C9 C10 176.0(3) . . . . ?
C16 N2 C9 C8 178.2(3) . . . . ?
Cd1 N2 C9 C8 -4.0(5) . . . . ?
N1 C8 C9 N2 -0.8(6) . . . . ?
N1 C8 C9 C10 179.2(3) . . . . ?
N2 C9 C10 C11 1.8(7) . . . . ?
C8 C9 C10 C11 -178.2(4) . . . . ?
C9 C10 C11 C17 -0.2(7) . . . . ?
C17 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C9 N2 C16 C15 -179.9(4) . . . . ?
Cd1 N2 C16 C15 2.5(5) . . . . ?
C9 N2 C16 C17 0.3(6) . . . . ?
Cd1 N2 C16 C17 -177.3(3) . . . . ?
C14 C15 C16 N2 -178.7(4) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C13 C12 C17 C16 0.9(6) . . . . ?
C13 C12 C17 C11 178.1(4) . . . . ?
N2 C16 C17 C12 178.4(4) . . . . ?
C15 C16 C17 C12 -1.3(6) . . . . ?
N2 C16 C17 C11 1.1(6) . . . . ?
C15 C16 C17 C11 -178.7(4) . . . . ?
C10 C11 C17 C12 -178.4(4) . . . . ?
C10 C11 C17 C16 -1.1(6) . . . . ?
C2 N1 C18 C19 65.1(4) . . . . ?
C8 N1 C18 C19 -168.5(3) . . . . ?
Cd1 N1 C18 C19 -54.1(3) . . . . ?
C26 N3 C19 C20 -0.3(6) . . . . ?
Cd1 N3 C19 C20 180.0(3) . . . . ?
C26 N3 C19 C18 179.7(4) . . . . ?
Cd1 N3 C19 C18 0.0(4) . . . . ?
N1 C18 C19 N3 41.0(5) . . . . ?
N1 C18 C19 C20 -139.0(4) . . . . ?
N3 C19 C20 C21 0.2(7) . . . . ?
C18 C19 C20 C21 -179.8(4) . . . . ?
C19 C20 C21 C27 -0.2(7) . . . . ?
C27 C22 C23 C24 0.1(8) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C23 C24 C25 C26 -0.8(8) . . . . ?
C19 N3 C26 C27 0.4(6) . . . . ?
Cd1 N3 C26 C27 -179.9(3) . . . . ?
C19 N3 C26 C25 -179.3(4) . . . . ?
Cd1 N3 C26 C25 0.4(6) . . . . ?
C24 C25 C26 N3 -179.9(4) . . . . ?
C24 C25 C26 C27 0.4(7) . . . . ?
C20 C21 C27 C26 0.3(7) . . . . ?
C20 C21 C27 C22 179.3(5) . . . . ?
N3 C26 C27 C21 -0.4(7) . . . . ?
C25 C26 C27 C21 179.3(4) . . . . ?
N3 C26 C27 C22 -179.5(4) . . . . ?
C25 C26 C27 C22 0.3(7) . . . . ?
C23 C22 C27 C21 -179.5(5) . . . . ?
C23 C22 C27 C26 -0.5(8) . . . . ?
C34 O3 C28 C33 -0.4(6) . . . . ?
C34 O3 C28 C29 -179.8(3) . . . . ?
C33 C28 C29 C30 -0.9(6) . . . . ?
O3 C28 C29 C30 178.5(4) . . . . ?
C33 C28 C29 N4 178.4(4) . . . . ?
O3 C28 C29 N4 -2.1(5) . . . . ?
C35 N4 C29 C30 118.1(4) . . . . ?
C45 N4 C29 C30 -7.2(6) . . . . ?
Cd2 N4 C29 C30 -118.8(4) . . . . ?
C35 N4 C29 C28 -61.2(5) . . . . ?
C45 N4 C29 C28 173.5(4) . . . . ?
Cd2 N4 C29 C28 61.9(4) . . . . ?
C28 C29 C30 C31 0.3(7) . . . . ?
N4 C29 C30 C31 -179.0(4) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C30 C31 C32 C33 -0.9(8) . . . . ?
O3 C28 C33 C32 -178.8(4) . . . . ?
C29 C28 C33 C32 0.6(7) . . . . ?
C31 C32 C33 C28 0.3(7) . . . . ?
C28 O3 C34 C34 -179.5(4) . . . 2_667 ?
C29 N4 C35 C36 121.8(4) . . . . ?
C45 N4 C35 C36 -110.9(4) . . . . ?
Cd2 N4 C35 C36 -2.7(4) . . . . ?
C43 N5 C36 C37 2.4(6) . . . . ?
Cd2 N5 C36 C37 -174.0(3) . . . . ?
C43 N5 C36 C35 -177.2(4) . . . . ?
Cd2 N5 C36 C35 6.5(5) . . . . ?
N4 C35 C36 N5 -2.3(6) . . . . ?
N4 C35 C36 C37 178.1(4) . . . . ?
N5 C36 C37 C38 -3.9(7) . . . . ?
C35 C36 C37 C38 175.7(4) . . . . ?
C36 C37 C38 C44 2.2(7) . . . . ?
C44 C39 C40 C41 1.5(7) . . . . ?
C39 C40 C41 C42 -2.4(7) . . . . ?
C40 C41 C42 C43 1.9(7) . . . . ?
C41 C42 C43 N5 179.7(4) . . . . ?
C41 C42 C43 C44 -0.5(7) . . . . ?
C36 N5 C43 C42 -179.6(4) . . . . ?
Cd2 N5 C43 C42 -3.5(5) . . . . ?
C36 N5 C43 C44 0.6(6) . . . . ?
Cd2 N5 C43 C44 176.7(3) . . . . ?
C40 C39 C44 C38 -178.5(5) . . . . ?
C40 C39 C44 C43 -0.1(7) . . . . ?
C37 C38 C44 C39 179.1(5) . . . . ?
C37 C38 C44 C43 0.6(7) . . . . ?
C42 C43 C44 C39 -0.4(6) . . . . ?
N5 C43 C44 C39 179.4(4) . . . . ?
C42 C43 C44 C38 178.0(4) . . . . ?
N5 C43 C44 C38 -2.2(6) . . . . ?
C29 N4 C45 C46 -68.4(5) . . . . ?
C35 N4 C45 C46 165.5(4) . . . . ?
Cd2 N4 C45 C46 50.8(4) . . . . ?
C53 N6 C46 C47 0.0(8) . . . . ?
Cd2 N6 C46 C47 173.8(5) . . . . ?
C53 N6 C46 C45 -177.5(5) . . . . ?
Cd2 N6 C46 C45 -3.7(6) . . . . ?
N4 C45 C46 N6 -35.9(6) . . . . ?
N4 C45 C46 C47 146.5(5) . . . . ?
N6 C46 C47 C48 -0.6(10) . . . . ?
C45 C46 C47 C48 176.9(7) . . . . ?
C46 C47 C48 C54 0.7(13) . . . . ?
C54 C49 C50 C51 -3.2(18) . . . . ?
C49 C50 C51 C52 0.9(16) . . . . ?
C50 C51 C52 C53 0.2(12) . . . . ?
C46 N6 C53 C52 -178.7(5) . . . . ?
Cd2 N6 C53 C52 8.7(8) . . . . ?
C46 N6 C53 C54 0.5(9) . . . . ?
Cd2 N6 C53 C54 -172.1(5) . . . . ?
C51 C52 C53 N6 -179.8(6) . . . . ?
C51 C52 C53 C54 1.0(11) . . . . ?
C50 C49 C54 C48 -177.7(11) . . . . ?
C50 C49 C54 C53 4.4(16) . . . . ?
C47 C48 C54 C49 -178.1(10) . . . . ?
C47 C48 C54 C53 -0.2(14) . . . . ?
N6 C53 C54 C49 177.6(8) . . . . ?
C52 C53 C54 C49 -3.2(13) . . . . ?
N6 C53 C54 C48 -0.4(12) . . . . ?
C52 C53 C54 C48 178.8(8) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_BAPTQ-Cd(ClO4)2-170629
_database_code_depnum_ccdc_archive 'CCDC 1880580'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_BAPTQ-Cd(ClO4)2-170629 
;
PROBLEM: Short Inter D...A Contact  O13      ..O14      .       1.48 Ang.
RESPONSE: Since O13 and O14 are disordered solvent (water) molecules with 0.5 occupancies, the inter D...A contact between O13 and O14 can be avoided.
;
# Added during the CSD deposition process: Thursday 22 November 2018 04:12 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H46 Cd Cl2 N6 O11'
_chemical_formula_moiety         'C54 H46 Cd Cl2 N6 O11'
_chemical_formula_weight         1138.31
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.4421(8)
_cell_length_b                   15.5215(8)
_cell_length_c                   20.5748(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.922(3)
_cell_angle_gamma                90.0000
_cell_volume                     4925.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14355
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      30.80
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328.00
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.981

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            50632
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11303
_reflns_number_gt                9765
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1492
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11303
_refine_ls_number_parameters     703
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0934P)²+8.2590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.59
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cd1 Cd 0.70094(2) 0.24711(2) 0.38482(2) 0.02209(9) Uani 1 1 d . . . . .
Cl1 Cl 0.67020(7) 0.63443(7) 0.44806(6) 0.0539(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7709(3) 0.4185(5) 0.7182(4) 0.0602(17) Uani 0.5 1 d . . P . .
Cl3 Cl 0.7755(4) 0.4325(5) 0.7242(4) 0.063(2) Uani 0.5 1 d . . P . .
O1 O 0.55863(15) 0.18512(16) 0.44449(11) 0.0343(5) Uani 1 1 d . . . . .
O2 O 0.54359(15) 0.19378(16) 0.32453(11) 0.0361(5) Uani 1 1 d . . . . .
O3 O 0.6797(4) 0.5801(4) 0.3871(2) 0.1048(16) Uani 1 1 d . . . . .
O4 O 0.6366(6) 0.5769(3) 0.4860(4) 0.204(5) Uani 1 1 d . . . . .
O5 O 0.7471(4) 0.6661(9) 0.4583(3) 0.275(8) Uani 1 1 d . . . . .
O6 O 0.6100(8) 0.6904(4) 0.4255(5) 0.238(6) Uani 1 1 d . . . . .
O7 O 0.6988(3) 0.3935(3) 0.7462(2) 0.0925(14) Uani 1 1 d . . . . .
O8 O 0.8397(4) 0.4531(4) 0.7615(2) 0.117(2) Uani 1 1 d . . . . .
O9 O 0.7490(8) 0.4645(12) 0.6552(6) 0.063(3) Uani 0.5 1 d . . P . .
O10 O 0.8116(6) 0.3411(7) 0.6993(5) 0.122(4) Uani 0.5 1 d . . P . .
O11 O 0.7385(14) 0.5186(11) 0.7536(6) 0.187(8) Uani 0.5 1 d . . P . .
O12 O 0.7740(14) 0.4557(19) 0.6650(9) 0.144(9) Uani 0.5 1 d . . P . .
O13 O 0.2936(4) 0.2843(4) 0.3937(3) 0.0555(15) Uani 0.5 1 d . . P . .
O14 O 0.7399(5) 0.6779(5) 0.6687(4) 0.075(2) Uani 0.5 1 d . . P . .
N1 N 0.64909(16) 0.31456(16) 0.48439(12) 0.0263(5) Uani 1 1 d . . . . .
N2 N 0.69314(16) 0.15232(16) 0.28772(12) 0.0256(5) Uani 1 1 d . . . . .
N3 N 0.82445(16) 0.28948(16) 0.46011(12) 0.0242(5) Uani 1 1 d . . . . .
N4 N 0.60805(15) 0.37772(16) 0.35740(12) 0.0250(5) Uani 1 1 d . . . . .
N5 N 0.81111(16) 0.28696(16) 0.30903(12) 0.0239(5) Uani 1 1 d . . . . .
N6 N 0.72366(16) 0.08207(16) 0.41340(12) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.5840(2) 0.1785(2) 0.50903(16) 0.0325(7) Uani 1 1 d . . . . .
C2 C 0.6372(2) 0.24643(19) 0.53104(17) 0.0291(7) Uani 1 1 d . . . . .
C3 C 0.6722(3) 0.2445(2) 0.59425(18) 0.0385(8) Uani 1 1 d . . . . .
H3 H 0.708680 0.290023 0.610084 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6537(3) 0.1755(3) 0.63451(18) 0.0468(9) Uani 1 1 d . . . . .
H4 H 0.678620 0.173602 0.677676 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5996(3) 0.1099(3) 0.6124(2) 0.0489(10) Uani 1 1 d . . . . .
H5 H 0.586892 0.063679 0.640577 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5639(3) 0.1110(2) 0.54958(19) 0.0421(8) Uani 1 1 d . . . . .
H6 H 0.526141 0.066234 0.534413 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4816(3) 0.1457(3) 0.4175(2) 0.0508(10) Uani 1 1 d . . . . .
H7A H 0.433428 0.152280 0.447075 0.061 Uiso 1 1 calc R U . . .
H7B H 0.491057 0.083630 0.409536 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4619(2) 0.1930(3) 0.35428(19) 0.0451(9) Uani 1 1 d . . . . .
H8A H 0.417514 0.162122 0.326794 0.054 Uiso 1 1 calc R U . . .
H8B H 0.441405 0.252286 0.362285 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5512(2) 0.2103(2) 0.26009(16) 0.0316(7) Uani 1 1 d . . . . .
C10 C 0.6338(2) 0.19160(19) 0.23899(15) 0.0281(6) Uani 1 1 d . . . . .
C11 C 0.6525(2) 0.2082(2) 0.17542(15) 0.0333(7) Uani 1 1 d . . . . .
H11 H 0.708869 0.197209 0.160982 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5882(3) 0.2414(2) 0.13235(18) 0.0413(9) Uani 1 1 d . . . . .
H12 H 0.601014 0.253379 0.088601 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5062(3) 0.2567(2) 0.1531(2) 0.0438(10) Uani 1 1 d . . . . .
H13 H 0.462308 0.277098 0.122855 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4864(3) 0.2427(2) 0.2177(2) 0.0392(8) Uani 1 1 d . . . . .
H14 H 0.430309 0.254939 0.232261 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7137(2) 0.3802(2) 0.50467(16) 0.0301(6) Uani 1 1 d . . . . .
H15A H 0.705417 0.395097 0.550722 0.036 Uiso 1 1 calc R U . . .
H15B H 0.702061 0.432778 0.478451 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8063(2) 0.35496(19) 0.49830(14) 0.0268(6) Uani 1 1 d . . . . .
C17 C 0.8699(2) 0.4080(2) 0.52924(15) 0.0341(7) Uani 1 1 d . . . . .
H17 H 0.853867 0.451669 0.558640 0.041 Uiso 1 1 calc R U . . .
C18 C 0.9543(2) 0.3959(2) 0.51651(16) 0.0345(7) Uani 1 1 d . . . . .
H18 H 0.997653 0.433337 0.534865 0.041 Uiso 1 1 calc R U . . .
C19 C 1.0644(2) 0.3104(2) 0.46022(18) 0.0378(8) Uani 1 1 d . . . . .
H19 H 1.109281 0.348047 0.475815 0.045 Uiso 1 1 calc R U . . .
C20 C 1.0838(2) 0.2416(2) 0.4235(2) 0.0410(9) Uani 1 1 d . . . . .
H20 H 1.142063 0.231527 0.412793 0.049 Uiso 1 1 calc R U . . .
C21 C 1.0176(2) 0.1847(2) 0.40116(18) 0.0379(7) Uani 1 1 d . . . . .
H21 H 1.032147 0.135436 0.376593 0.045 Uiso 1 1 calc R U . . .
C22 C 0.9326(2) 0.1991(2) 0.41418(15) 0.0293(6) Uani 1 1 d . . . . .
H22 H 0.888813 0.160083 0.398763 0.035 Uiso 1 1 calc R U . . .
C23 C 0.91054(19) 0.2721(2) 0.45053(14) 0.0252(6) Uani 1 1 d . . . . .
C24 C 0.9777(2) 0.3269(2) 0.47562(15) 0.0295(6) Uani 1 1 d . . . . .
C25 C 0.5658(2) 0.3598(2) 0.47065(16) 0.0304(6) Uani 1 1 d . . . . .
H25A H 0.561009 0.406977 0.502643 0.037 Uiso 1 1 calc R U . . .
H25B H 0.517886 0.318885 0.477218 0.037 Uiso 1 1 calc R U . . .
C26 C 0.55431(19) 0.3971(2) 0.40329(15) 0.0278(6) Uani 1 1 d . . . . .
C27 C 0.4810(2) 0.4512(2) 0.39304(18) 0.0374(7) Uani 1 1 d . . . . .
H27 H 0.444525 0.462950 0.427772 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4633(2) 0.4859(2) 0.33405(19) 0.0402(8) Uani 1 1 d . . . . .
H28 H 0.414065 0.521939 0.326733 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5022(2) 0.5006(2) 0.21950(18) 0.0375(7) Uani 1 1 d . . . . .
H29 H 0.452940 0.536051 0.210302 0.045 Uiso 1 1 calc R U . . .
C30 C 0.5558(2) 0.4816(2) 0.17108(17) 0.0361(7) Uani 1 1 d . . . . .
H30 H 0.542990 0.501999 0.128117 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6304(2) 0.4315(2) 0.18522(16) 0.0307(6) Uani 1 1 d . . . . .
H31 H 0.668917 0.419594 0.151781 0.037 Uiso 1 1 calc R U . . .
C32 C 0.64826(19) 0.39952(19) 0.24668(15) 0.0272(6) Uani 1 1 d . . . . .
H32 H 0.699337 0.366494 0.255369 0.033 Uiso 1 1 calc R U . . .
C33 C 0.59197(18) 0.41508(19) 0.29680(15) 0.0252(6) Uani 1 1 d . . . . .
C34 C 0.5183(2) 0.4686(2) 0.28319(16) 0.0312(6) Uani 1 1 d . . . . .
C35 C 0.7829(2) 0.1431(2) 0.26743(15) 0.0289(6) Uani 1 1 d . . . . .
H35A H 0.781161 0.121586 0.222080 0.035 Uiso 1 1 calc R U . . .
H35B H 0.812628 0.098926 0.295234 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8357(2) 0.2240(2) 0.27100(15) 0.0274(6) Uani 1 1 d . . . . .
C37 C 0.9130(2) 0.2262(2) 0.23713(17) 0.0357(7) Uani 1 1 d . . . . .
H37 H 0.926113 0.180987 0.208071 0.043 Uiso 1 1 calc R U . . .
C38 C 0.9682(2) 0.2933(2) 0.24652(17) 0.0377(8) Uani 1 1 d . . . . .
H38 H 1.022152 0.293861 0.226273 0.045 Uiso 1 1 calc R U . . .
C39 C 0.9983(2) 0.4364(2) 0.29776(18) 0.0383(8) Uani 1 1 d . . . . .
H39 H 1.053308 0.439325 0.279182 0.046 Uiso 1 1 calc R U . . .
C40 C 0.9712(2) 0.5025(2) 0.33452(17) 0.0379(8) Uani 1 1 d . . . . .
H40 H 1.007703 0.551085 0.342136 0.045 Uiso 1 1 calc R U . . .
C41 C 0.8889(2) 0.4998(2) 0.36170(16) 0.0325(7) Uani 1 1 d . . . . .
H41 H 0.870394 0.546939 0.386911 0.039 Uiso 1 1 calc R U . . .
C42 C 0.8356(2) 0.42963(19) 0.35204(15) 0.0271(6) Uani 1 1 d . . . . .
H42 H 0.780052 0.428745 0.369887 0.032 Uiso 1 1 calc R U . . .
C43 C 0.86371(19) 0.3586(2) 0.31533(14) 0.0261(6) Uani 1 1 d . . . . .
C44 C 0.9450(2) 0.3629(2) 0.28682(16) 0.0317(7) Uani 1 1 d . . . . .
C45 C 0.6603(2) 0.0648(2) 0.30214(15) 0.0299(6) Uani 1 1 d . . . . .
H45A H 0.683366 0.023838 0.270425 0.036 Uiso 1 1 calc R U . . .
H45B H 0.596360 0.064996 0.295517 0.036 Uiso 1 1 calc R U . . .
C46 C 0.68347(19) 0.03256(19) 0.36941(15) 0.0266(6) Uani 1 1 d . . . . .
C47 C 0.6599(2) -0.0546(2) 0.38086(17) 0.0324(7) Uani 1 1 d . . . . .
H47 H 0.630144 -0.086809 0.347405 0.039 Uiso 1 1 calc R U . . .
C48 C 0.6796(2) -0.0916(2) 0.43923(18) 0.0346(7) Uani 1 1 d . . . . .
H48 H 0.663204 -0.149300 0.447751 0.042 Uiso 1 1 calc R U . . .
C49 C 0.7499(2) -0.0760(2) 0.54964(18) 0.0382(8) Uani 1 1 d . . . . .
H49 H 0.734889 -0.133725 0.559635 0.046 Uiso 1 1 calc R U . . .
C50 C 0.7940(2) -0.0276(3) 0.59482(18) 0.0414(8) Uani 1 1 d . . . . .
H50 H 0.809891 -0.051106 0.636342 0.050 Uiso 1 1 calc R U . . .
C51 C 0.8162(2) 0.0579(3) 0.58008(17) 0.0390(8) Uani 1 1 d . . . . .
H51 H 0.847513 0.091545 0.611874 0.047 Uiso 1 1 calc R U . . .
C52 C 0.7936(2) 0.0931(2) 0.52093(16) 0.0321(7) Uani 1 1 d . . . . .
H52 H 0.809629 0.150848 0.511900 0.038 Uiso 1 1 calc R U . . .
C53 C 0.74704(19) 0.0450(2) 0.47340(15) 0.0265(6) Uani 1 1 d . . . . .
C54 C 0.7258(2) -0.0416(2) 0.48754(16) 0.0304(6) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Cd1 N5 2.445(2) . ?
Cd1 N1 2.470(2) . ?
Cd1 N2 2.479(2) . ?
Cd1 N3 2.484(2) . ?
Cd1 N4 2.530(2) . ?
Cd1 N6 2.648(2) . ?
Cl1 O5 1.293(6) . ?
Cl1 O4 1.311(4) . ?
Cl1 O6 1.338(7) . ?
Cl1 O3 1.525(5) . ?
Cl2 O12 1.24(2) . ?
Cl2 O7 1.337(7) . ?
Cl2 O10 1.419(10) . ?
Cl2 O8 1.454(9) . ?
Cl2 O9 1.502(15) . ?
Cl2 O11 1.798(18) . ?
Cl3 O8 1.263(9) . ?
Cl3 O12 1.27(2) . ?
Cl3 O7 1.425(7) . ?
Cl3 O9 1.539(15) . ?
Cl3 O11 1.586(18) . ?
Cl3 O10 1.617(11) . ?
O1 C1 1.369(4) . ?
O1 C7 1.425(4) . ?
O2 C9 1.362(4) . ?
O2 C8 1.430(4) . ?
O13 O14 1.481(10) 3_666 ?
N1 C2 1.446(4) . ?
N1 C15 1.471(4) . ?
N1 C25 1.479(4) . ?
N2 C10 1.457(4) . ?
N2 C35 1.475(4) . ?
N2 C45 1.485(4) . ?
N3 C16 1.323(4) . ?
N3 C23 1.381(4) . ?
N4 C26 1.323(4) . ?
N4 C33 1.386(4) . ?
N5 C36 1.320(4) . ?
N5 C43 1.379(4) . ?
N6 C46 1.318(4) . ?
N6 C53 1.393(4) . ?
C1 C6 1.384(5) . ?
C1 C2 1.398(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.511(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.387(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.378(4) . ?
C11 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.495(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.408(4) . ?
C17 C18 1.356(5) . ?
C17 H17 0.9500 . ?
C18 C24 1.419(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.350(6) . ?
C19 C24 1.415(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.411(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.418(4) . ?
C25 C26 1.504(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.417(4) . ?
C27 C28 1.343(5) . ?
C27 H27 0.9500 . ?
C28 C34 1.407(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.359(5) . ?
C29 C34 1.412(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.409(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.424(4) . ?
C35 C36 1.496(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.414(5) . ?
C37 C38 1.355(6) . ?
C37 H37 0.9500 . ?
C38 C44 1.418(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.353(6) . ?
C39 C44 1.419(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.414(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.417(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.414(4) . ?
C45 C46 1.498(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.424(4) . ?
C47 C48 1.352(5) . ?
C47 H47 0.9500 . ?
C48 C54 1.423(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.353(6) . ?
C49 C54 1.417(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.406(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.364(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.400(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.417(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
N5 Cd1 N1 133.41(8) . . ?
N5 Cd1 N2 69.08(8) . . ?
N1 Cd1 N2 156.27(9) . . ?
N5 Cd1 N3 78.09(8) . . ?
N1 Cd1 N3 69.00(8) . . ?
N2 Cd1 N3 131.60(8) . . ?
N5 Cd1 N4 93.44(8) . . ?
N1 Cd1 N4 68.98(8) . . ?
N2 Cd1 N4 106.98(8) . . ?
N3 Cd1 N4 109.60(8) . . ?
N5 Cd1 N6 107.32(8) . . ?
N1 Cd1 N6 105.71(8) . . ?
N2 Cd1 N6 66.75(8) . . ?
N3 Cd1 N6 91.65(8) . . ?
N4 Cd1 N6 153.11(8) . . ?
O5 Cl1 O4 123.4(7) . . ?
O5 Cl1 O6 115.2(8) . . ?
O4 Cl1 O6 111.1(7) . . ?
O5 Cl1 O3 102.6(4) . . ?
O4 Cl1 O3 99.9(4) . . ?
O6 Cl1 O3 99.7(5) . . ?
O12 Cl2 O7 125.8(10) . . ?
O12 Cl2 O10 96.6(14) . . ?
O7 Cl2 O10 105.2(8) . . ?
O12 Cl2 O8 108.0(12) . . ?
O7 Cl2 O8 116.3(6) . . ?
O10 Cl2 O8 99.3(5) . . ?
O12 Cl2 O9 15.2(13) . . ?
O7 Cl2 O9 110.7(7) . . ?
O10 Cl2 O9 104.4(8) . . ?
O8 Cl2 O9 118.5(9) . . ?
O12 Cl2 O11 88.8(14) . . ?
O7 Cl2 O11 79.7(7) . . ?
O10 Cl2 O11 168.2(8) . . ?
O8 Cl2 O11 69.0(7) . . ?
O9 Cl2 O11 83.3(8) . . ?
O8 Cl3 O12 119.1(12) . . ?
O8 Cl3 O7 123.8(6) . . ?
O12 Cl3 O7 116.7(12) . . ?
O8 Cl3 O9 129.9(8) . . ?
O12 Cl3 O9 14.6(13) . . ?
O7 Cl3 O9 104.0(7) . . ?
O8 Cl3 O11 80.9(8) . . ?
O12 Cl3 O11 97.9(14) . . ?
O7 Cl3 O11 85.2(8) . . ?
O9 Cl3 O11 89.7(8) . . ?
O8 Cl3 O10 98.2(6) . . ?
O12 Cl3 O10 86.2(14) . . ?
O7 Cl3 O10 91.9(7) . . ?
O9 Cl3 O10 94.0(8) . . ?
O11 Cl3 O10 175.7(8) . . ?
C1 O1 C7 122.5(3) . . ?
C9 O2 C8 122.7(3) . . ?
Cl2 O7 Cl3 10.1(7) . . ?
Cl3 O8 Cl2 7.4(6) . . ?
Cl2 O9 Cl3 9.7(6) . . ?
Cl2 O10 Cl3 6.3(5) . . ?
Cl3 O11 Cl2 5.0(5) . . ?
Cl2 O12 Cl3 11.7(8) . . ?
C2 N1 C15 115.2(3) . . ?
C2 N1 C25 109.6(2) . . ?
C15 N1 C25 107.2(2) . . ?
C2 N1 Cd1 107.34(18) . . ?
C15 N1 Cd1 106.56(17) . . ?
C25 N1 Cd1 110.98(18) . . ?
C10 N2 C35 114.4(2) . . ?
C10 N2 C45 108.1(2) . . ?
C35 N2 C45 107.6(2) . . ?
C10 N2 Cd1 108.01(17) . . ?
C35 N2 Cd1 106.14(17) . . ?
C45 N2 Cd1 112.64(18) . . ?
C16 N3 C23 118.0(3) . . ?
C16 N3 Cd1 113.24(19) . . ?
C23 N3 Cd1 125.00(19) . . ?
C26 N4 C33 117.2(3) . . ?
C26 N4 Cd1 113.1(2) . . ?
C33 N4 Cd1 127.54(19) . . ?
C36 N5 C43 117.9(3) . . ?
C36 N5 Cd1 114.9(2) . . ?
C43 N5 Cd1 124.72(19) . . ?
C46 N6 C53 117.4(3) . . ?
C46 N6 Cd1 111.05(19) . . ?
C53 N6 Cd1 128.46(19) . . ?
O1 C1 C6 125.4(3) . . ?
O1 C1 C2 113.1(3) . . ?
C6 C1 C2 121.4(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 N1 125.6(3) . . ?
C1 C2 N1 115.4(3) . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O1 C7 C8 104.8(3) . . ?
O1 C7 H7A 110.8 . . ?
C8 C7 H7A 110.8 . . ?
O1 C7 H7B 110.8 . . ?
C8 C7 H7B 110.8 . . ?
H7A C7 H7B 108.9 . . ?
O2 C8 C7 103.3(3) . . ?
O2 C8 H8A 111.1 . . ?
C7 C8 H8A 111.1 . . ?
O2 C8 H8B 111.1 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
O2 C9 C14 125.8(3) . . ?
O2 C9 C10 112.9(3) . . ?
C14 C9 C10 121.4(3) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 N2 125.3(3) . . ?
C9 C10 N2 115.1(3) . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 118.0(4) . . ?
C9 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
N1 C15 C16 115.6(3) . . ?
N1 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
N1 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
N3 C16 C17 123.6(3) . . ?
N3 C16 C15 119.0(3) . . ?
C17 C16 C15 117.1(3) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C24 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C24 C18 H18 120.2 . . ?
C20 C19 C24 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C24 C19 H19 119.7 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
N3 C23 C22 119.6(3) . . ?
N3 C23 C24 121.5(3) . . ?
C22 C23 C24 118.9(3) . . ?
C19 C24 C23 119.5(3) . . ?
C19 C24 C18 122.7(3) . . ?
C23 C24 C18 117.8(3) . . ?
N1 C25 C26 114.8(2) . . ?
N1 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N1 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
N4 C26 C27 123.6(3) . . ?
N4 C26 C25 121.4(3) . . ?
C27 C26 C25 114.9(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C34 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C34 C28 H28 120.2 . . ?
C30 C29 C34 121.3(3) . . ?
C30 C29 H29 119.4 . . ?
C34 C29 H29 119.4 . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
N4 C33 C32 120.0(3) . . ?
N4 C33 C34 121.7(3) . . ?
C32 C33 C34 118.3(3) . . ?
C28 C34 C29 122.6(3) . . ?
C28 C34 C33 118.1(3) . . ?
C29 C34 C33 119.3(3) . . ?
N2 C35 C36 114.9(2) . . ?
N2 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
N2 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
N5 C36 C37 123.4(3) . . ?
N5 C36 C35 118.6(3) . . ?
C37 C36 C35 117.8(3) . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C44 119.5(3) . . ?
C37 C38 H38 120.2 . . ?
C44 C38 H38 120.2 . . ?
C40 C39 C44 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C44 C39 H39 119.8 . . ?
C39 C40 C41 120.5(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
N5 C43 C44 122.0(3) . . ?
N5 C43 C42 118.8(3) . . ?
C44 C43 C42 119.2(3) . . ?
C43 C44 C38 117.6(3) . . ?
C43 C44 C39 119.5(3) . . ?
C38 C44 C39 122.9(3) . . ?
N2 C45 C46 115.0(2) . . ?
N2 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
N2 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
N6 C46 C47 123.8(3) . . ?
N6 C46 C45 121.5(3) . . ?
C47 C46 C45 114.8(3) . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C54 118.1(3) . . ?
C47 C48 H48 121.0 . . ?
C54 C48 H48 121.0 . . ?
C50 C49 C54 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C54 C49 H49 119.7 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 121.1(3) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 120.5(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
N6 C53 C52 120.0(3) . . ?
N6 C53 C54 121.4(3) . . ?
C52 C53 C54 118.6(3) . . ?
C53 C54 C49 119.3(3) . . ?
C53 C54 C48 119.1(3) . . ?
C49 C54 C48 121.5(3) . . ?

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
O12 Cl2 O7 Cl3 -102(3) . . . . ?
O10 Cl2 O7 Cl3 148(3) . . . . ?
O8 Cl2 O7 Cl3 40(3) . . . . ?
O9 Cl2 O7 Cl3 -99(3) . . . . ?
O11 Cl2 O7 Cl3 -21(3) . . . . ?
O8 Cl3 O7 Cl2 -128(3) . . . . ?
O12 Cl3 O7 Cl2 60(3) . . . . ?
O9 Cl3 O7 Cl2 68(3) . . . . ?
O11 Cl3 O7 Cl2 157(3) . . . . ?
O10 Cl3 O7 Cl2 -26(3) . . . . ?
O12 Cl3 O8 Cl2 -101(4) . . . . ?
O7 Cl3 O8 Cl2 87(4) . . . . ?
O9 Cl3 O8 Cl2 -113(4) . . . . ?
O11 Cl3 O8 Cl2 165(4) . . . . ?
O10 Cl3 O8 Cl2 -11(4) . . . . ?
O12 Cl2 O8 Cl3 67(4) . . . . ?
O7 Cl2 O8 Cl3 -81(4) . . . . ?
O10 Cl2 O8 Cl3 167(4) . . . . ?
O9 Cl2 O8 Cl3 55(4) . . . . ?
O11 Cl2 O8 Cl3 -14(4) . . . . ?
O12 Cl2 O9 Cl3 -80(8) . . . . ?
O7 Cl2 O9 Cl3 107(3) . . . . ?
O10 Cl2 O9 Cl3 -140(3) . . . . ?
O8 Cl2 O9 Cl3 -31(2) . . . . ?
O11 Cl2 O9 Cl3 31(2) . . . . ?
O8 Cl3 O9 Cl2 137(3) . . . . ?
O12 Cl3 O9 Cl2 91(8) . . . . ?
O7 Cl3 O9 Cl2 -60(2) . . . . ?
O11 Cl3 O9 Cl2 -145(3) . . . . ?
O10 Cl3 O9 Cl2 33(2) . . . . ?
O12 Cl2 O10 Cl3 98(5) . . . . ?
O7 Cl2 O10 Cl3 -132(5) . . . . ?
O8 Cl2 O10 Cl3 -12(4) . . . . ?
O9 Cl2 O10 Cl3 111(5) . . . . ?
O11 Cl2 O10 Cl3 -19(4) . . . . ?
O8 Cl3 O10 Cl2 167(5) . . . . ?
O12 Cl3 O10 Cl2 -74(5) . . . . ?
O7 Cl3 O10 Cl2 42(4) . . . . ?
O9 Cl3 O10 Cl2 -62(4) . . . . ?
O8 Cl3 O11 Cl2 -162(5) . . . . ?
O12 Cl3 O11 Cl2 80(5) . . . . ?
O7 Cl3 O11 Cl2 -36(5) . . . . ?
O9 Cl3 O11 Cl2 68(5) . . . . ?
O12 Cl2 O11 Cl3 -93(5) . . . . ?
O7 Cl2 O11 Cl3 140(5) . . . . ?
O10 Cl2 O11 Cl3 24(5) . . . . ?
O8 Cl2 O11 Cl3 17(5) . . . . ?
O9 Cl2 O11 Cl3 -107(5) . . . . ?
O7 Cl2 O12 Cl3 109(3) . . . . ?
O10 Cl2 O12 Cl3 -137(3) . . . . ?
O8 Cl2 O12 Cl3 -35(2) . . . . ?
O9 Cl2 O12 Cl3 101(7) . . . . ?
O11 Cl2 O12 Cl3 32(2) . . . . ?
O8 Cl3 O12 Cl2 134(3) . . . . ?
O7 Cl3 O12 Cl2 -54(2) . . . . ?
O9 Cl3 O12 Cl2 -86(8) . . . . ?
O11 Cl3 O12 Cl2 -142(3) . . . . ?
O10 Cl3 O12 Cl2 36(2) . . . . ?
C7 O1 C1 C6 27.4(5) . . . . ?
C7 O1 C1 C2 -155.2(3) . . . . ?
O1 C1 C2 C3 -175.6(3) . . . . ?
C6 C1 C2 C3 1.9(5) . . . . ?
O1 C1 C2 N1 5.5(4) . . . . ?
C6 C1 C2 N1 -177.0(3) . . . . ?
C15 N1 C2 C3 8.7(5) . . . . ?
C25 N1 C2 C3 -112.2(4) . . . . ?
Cd1 N1 C2 C3 127.2(3) . . . . ?
C15 N1 C2 C1 -172.5(3) . . . . ?
C25 N1 C2 C1 66.6(3) . . . . ?
Cd1 N1 C2 C1 -54.0(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
N1 C2 C3 C4 178.5(3) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
O1 C1 C6 C5 175.1(3) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
C1 O1 C7 C8 160.8(3) . . . . ?
C9 O2 C8 C7 162.8(3) . . . . ?
O1 C7 C8 O2 47.8(4) . . . . ?
C8 O2 C9 C14 11.9(5) . . . . ?
C8 O2 C9 C10 -168.4(3) . . . . ?
O2 C9 C10 C11 -177.5(3) . . . . ?
C14 C9 C10 C11 2.2(5) . . . . ?
O2 C9 C10 N2 4.5(4) . . . . ?
C14 C9 C10 N2 -175.8(3) . . . . ?
C35 N2 C10 C11 9.4(4) . . . . ?
C45 N2 C10 C11 -110.5(3) . . . . ?
Cd1 N2 C10 C11 127.4(3) . . . . ?
C35 N2 C10 C9 -172.7(3) . . . . ?
C45 N2 C10 C9 67.4(3) . . . . ?
Cd1 N2 C10 C9 -54.7(3) . . . . ?
C9 C10 C11 C12 -1.7(5) . . . . ?
N2 C10 C11 C12 176.1(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 2.5(5) . . . . ?
O2 C9 C14 C13 179.3(3) . . . . ?
C10 C9 C14 C13 -0.4(5) . . . . ?
C12 C13 C14 C9 -1.9(5) . . . . ?
C2 N1 C15 C16 78.5(3) . . . . ?
C25 N1 C15 C16 -159.2(3) . . . . ?
Cd1 N1 C15 C16 -40.4(3) . . . . ?
C23 N3 C16 C17 0.4(4) . . . . ?
Cd1 N3 C16 C17 -158.9(2) . . . . ?
C23 N3 C16 C15 174.5(3) . . . . ?
Cd1 N3 C16 C15 15.2(3) . . . . ?
N1 C15 C16 N3 18.3(4) . . . . ?
N1 C15 C16 C17 -167.3(3) . . . . ?
N3 C16 C17 C18 4.5(5) . . . . ?
C15 C16 C17 C18 -169.7(3) . . . . ?
C16 C17 C18 C24 -3.9(5) . . . . ?
C24 C19 C20 C21 -1.1(6) . . . . ?
C19 C20 C21 C22 2.1(6) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C16 N3 C23 C22 175.3(3) . . . . ?
Cd1 N3 C23 C22 -28.0(4) . . . . ?
C16 N3 C23 C24 -5.8(4) . . . . ?
Cd1 N3 C23 C24 150.9(2) . . . . ?
C21 C22 C23 N3 175.9(3) . . . . ?
C21 C22 C23 C24 -3.1(5) . . . . ?
C20 C19 C24 C23 -2.0(5) . . . . ?
C20 C19 C24 C18 176.9(3) . . . . ?
N3 C23 C24 C19 -174.9(3) . . . . ?
C22 C23 C24 C19 4.0(4) . . . . ?
N3 C23 C24 C18 6.1(4) . . . . ?
C22 C23 C24 C18 -174.9(3) . . . . ?
C17 C18 C24 C19 180.0(3) . . . . ?
C17 C18 C24 C23 -1.1(5) . . . . ?
C2 N1 C25 C26 -149.8(3) . . . . ?
C15 N1 C25 C26 84.5(3) . . . . ?
Cd1 N1 C25 C26 -31.4(3) . . . . ?
C33 N4 C26 C27 1.9(4) . . . . ?
Cd1 N4 C26 C27 -162.5(3) . . . . ?
C33 N4 C26 C25 179.8(3) . . . . ?
Cd1 N4 C26 C25 15.4(4) . . . . ?
N1 C25 C26 N4 11.0(4) . . . . ?
N1 C25 C26 C27 -171.0(3) . . . . ?
N4 C26 C27 C28 -0.1(5) . . . . ?
C25 C26 C27 C28 -178.1(3) . . . . ?
C26 C27 C28 C34 -0.5(6) . . . . ?
C34 C29 C30 C31 -2.2(5) . . . . ?
C29 C30 C31 C32 1.9(5) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C26 N4 C33 C32 177.8(3) . . . . ?
Cd1 N4 C33 C32 -20.3(4) . . . . ?
C26 N4 C33 C34 -3.2(4) . . . . ?
Cd1 N4 C33 C34 158.7(2) . . . . ?
C31 C32 C33 N4 175.8(3) . . . . ?
C31 C32 C33 C34 -3.2(4) . . . . ?
C27 C28 C34 C29 178.0(4) . . . . ?
C27 C28 C34 C33 -0.8(5) . . . . ?
C30 C29 C34 C28 -179.0(4) . . . . ?
C30 C29 C34 C33 -0.3(5) . . . . ?
N4 C33 C34 C28 2.7(5) . . . . ?
C32 C33 C34 C28 -178.3(3) . . . . ?
N4 C33 C34 C29 -176.1(3) . . . . ?
C32 C33 C34 C29 2.9(4) . . . . ?
C10 N2 C35 C36 78.1(3) . . . . ?
C45 N2 C35 C36 -161.7(3) . . . . ?
Cd1 N2 C35 C36 -40.9(3) . . . . ?
C43 N5 C36 C37 0.5(4) . . . . ?
Cd1 N5 C36 C37 -162.3(2) . . . . ?
C43 N5 C36 C35 175.5(3) . . . . ?
Cd1 N5 C36 C35 12.7(3) . . . . ?
N2 C35 C36 N5 20.9(4) . . . . ?
N2 C35 C36 C37 -163.9(3) . . . . ?
N5 C36 C37 C38 4.1(5) . . . . ?
C35 C36 C37 C38 -170.9(3) . . . . ?
C36 C37 C38 C44 -4.0(5) . . . . ?
C44 C39 C40 C41 -1.0(5) . . . . ?
C39 C40 C41 C42 0.9(5) . . . . ?
C40 C41 C42 C43 1.0(4) . . . . ?
C36 N5 C43 C44 -5.2(4) . . . . ?
Cd1 N5 C43 C44 155.8(2) . . . . ?
C36 N5 C43 C42 175.4(3) . . . . ?
Cd1 N5 C43 C42 -23.6(4) . . . . ?
C41 C42 C43 N5 176.7(3) . . . . ?
C41 C42 C43 C44 -2.8(4) . . . . ?
N5 C43 C44 C38 5.1(4) . . . . ?
C42 C43 C44 C38 -175.5(3) . . . . ?
N5 C43 C44 C39 -176.7(3) . . . . ?
C42 C43 C44 C39 2.7(4) . . . . ?
C37 C38 C44 C43 -0.3(5) . . . . ?
C37 C38 C44 C39 -178.4(3) . . . . ?
C40 C39 C44 C43 -0.8(5) . . . . ?
C40 C39 C44 C38 177.3(3) . . . . ?
C10 N2 C45 C46 -151.4(3) . . . . ?
C35 N2 C45 C46 84.5(3) . . . . ?
Cd1 N2 C45 C46 -32.1(3) . . . . ?
C53 N6 C46 C47 2.7(4) . . . . ?
Cd1 N6 C46 C47 -159.0(2) . . . . ?
C53 N6 C46 C45 -176.3(3) . . . . ?
Cd1 N6 C46 C45 22.0(3) . . . . ?
N2 C45 C46 N6 5.4(4) . . . . ?
N2 C45 C46 C47 -173.7(3) . . . . ?
N6 C46 C47 C48 -1.0(5) . . . . ?
C45 C46 C47 C48 178.1(3) . . . . ?
C46 C47 C48 C54 -1.3(5) . . . . ?
C54 C49 C50 C51 0.0(5) . . . . ?
C49 C50 C51 C52 0.4(6) . . . . ?
C50 C51 C52 C53 0.4(5) . . . . ?
C46 N6 C53 C52 176.9(3) . . . . ?
Cd1 N6 C53 C52 -25.1(4) . . . . ?
C46 N6 C53 C54 -2.2(4) . . . . ?
Cd1 N6 C53 C54 155.8(2) . . . . ?
C51 C52 C53 N6 179.4(3) . . . . ?
C51 C52 C53 C54 -1.5(5) . . . . ?
N6 C53 C54 C49 -179.1(3) . . . . ?
C52 C53 C54 C49 1.8(4) . . . . ?
N6 C53 C54 C48 0.1(4) . . . . ?
C52 C53 C54 C48 -179.0(3) . . . . ?
C50 C49 C54 C53 -1.1(5) . . . . ?
C50 C49 C54 C48 179.8(3) . . . . ?
C47 C48 C54 C53 1.6(5) . . . . ?
C47 C48 C54 C49 -179.2(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_BAPTQ-Zn(ClO4)2-180216-S
_database_code_depnum_ccdc_archive 'CCDC 1880582'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C126 H121 Cl6 N19 O31 Zn4'
_chemical_formula_moiety         'C126 H121 Cl6 N19 O31 Zn4'
_chemical_formula_weight         2871.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   23.1074(4)
_cell_length_b                   28.4612(6)
_cell_length_c                   19.2564(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.4750(11)
_cell_angle_gamma                90.0000
_cell_volume                     12660.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31531
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      30.70
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5920.00
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.908

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            128986
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             28808
_reflns_number_gt                24395
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2282
_refine_ls_wR_factor_gt          0.2202
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         28808
_refine_ls_number_parameters     1742
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1241P)²+35.2604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Zn1 Zn 0.45529(2) 0.17894(2) 0.05833(2) 0.02968(11) Uani 1 1 d . . . . .
Zn2 Zn 0.37144(2) 0.28801(2) 0.05579(2) 0.03289(11) Uani 1 1 d . . . . .
Zn3 Zn -0.03572(2) 0.20038(2) 0.19336(3) 0.03827(13) Uani 1 1 d . . . . .
Zn4 Zn -0.16425(2) 0.27012(2) 0.19035(2) 0.03171(11) Uani 1 1 d . . . . .
Cl1 Cl -0.21291(5) 0.29879(4) -0.15525(7) 0.0506(3) Uani 1 1 d . . . . .
Cl2 Cl 0.03007(6) 0.22730(5) -0.15561(7) 0.0565(3) Uani 1 1 d . . . . .
Cl3 Cl 0.47592(7) 0.31777(4) 0.22328(6) 0.0533(3) Uani 1 1 d . . . . .
Cl4 Cl -0.17439(6) 0.53689(4) -0.03221(7) 0.0520(3) Uani 1 1 d . . . . .
Cl5 Cl 0.15338(5) 0.05012(4) 0.08758(9) 0.0580(3) Uani 1 1 d . . . . .
Cl6 Cl 0.40673(7) -0.02535(4) 0.12568(8) 0.0612(3) Uani 1 1 d . . . . .
O1 O 0.39882(14) 0.19087(10) -0.06968(15) 0.0383(6) Uani 1 1 d . . . . .
O2 O 0.42078(14) 0.29397(10) -0.05842(15) 0.0378(6) Uani 1 1 d . . . . .
O3 O 0.41886(12) 0.23719(10) 0.08730(14) 0.0323(5) Uani 1 1 d . . . . .
O4 O -0.03893(12) 0.24959(11) 0.06365(15) 0.0384(6) Uani 1 1 d . . . . .
O5 O -0.16193(13) 0.23044(11) 0.05688(15) 0.0370(6) Uani 1 1 d . . . . .
O6 O -0.10241(14) 0.23254(11) 0.22295(16) 0.0405(7) Uani 1 1 d . . . . .
O7 O -0.15394(15) 0.28416(16) -0.14045(19) 0.0559(9) Uani 1 1 d . . . . .
O8 O -0.21978(19) 0.30301(18) -0.2311(3) 0.0739(13) Uani 1 1 d . . . . .
O9 O -0.25247(19) 0.26342(18) -0.1342(3) 0.0752(13) Uani 1 1 d . . . . .
O10 O -0.2250(3) 0.3422(2) -0.1230(4) 0.117(3) Uani 1 1 d . . . . .
O11 O 0.0588(3) 0.26709(17) -0.1289(3) 0.103(2) Uani 1 1 d . . . . .
O12 O 0.0142(6) 0.1931(5) -0.1006(6) 0.072(3) Uani 0.6 1 d . . P . .
O13 O -0.0106(4) 0.2350(3) -0.2047(6) 0.089(3) Uani 0.6 1 d . . P . .
O14 O 0.0812(4) 0.2032(4) -0.1836(5) 0.094(3) Uani 0.6 1 d . . P . .
O15 O 0.44975(18) 0.27119(12) 0.22370(17) 0.0511(8) Uani 1 1 d . . . . .
O16 O 0.46771(17) 0.33749(14) 0.15571(19) 0.0554(9) Uani 1 1 d . . . . .
O17 O 0.5370(3) 0.3140(2) 0.2384(3) 0.0963(19) Uani 1 1 d . . . . .
O18 O 0.4465(4) 0.34635(17) 0.2724(3) 0.119(3) Uani 1 1 d . . . . .
O19 O -0.1849(2) 0.49018(14) -0.0555(2) 0.0680(11) Uani 1 1 d . . . . .
O20 O -0.1475(4) 0.5378(3) 0.0323(4) 0.141(3) Uani 1 1 d . . . . .
O21 O -0.1463(5) 0.5618(3) -0.0866(4) 0.153(4) Uani 1 1 d . . . . .
O22 O -0.2295(4) 0.5576(4) -0.0276(5) 0.174(5) Uani 1 1 d . . . . .
O23 O 0.10261(19) 0.02682(17) 0.0625(3) 0.0759(12) Uani 1 1 d . . . . .
O24 O 0.1442(2) 0.09587(15) 0.1120(3) 0.0745(12) Uani 1 1 d . . . . .
O25 O 0.1747(4) 0.0250(2) 0.1490(5) 0.157(4) Uani 1 1 d . . . . .
O26 O 0.1981(3) 0.0471(4) 0.0451(6) 0.186(6) Uani 1 1 d . . . . .
O27 O 0.4128(3) -0.0620(2) 0.1739(3) 0.0924(16) Uani 1 1 d . . . . .
O28 O 0.3813(5) 0.0156(4) 0.1409(6) 0.107(3) Uani 0.7 1 d . . P . .
O29 O 0.3852(7) -0.0470(5) 0.0655(6) 0.142(5) Uani 0.7 1 d . . P . .
O30 O 0.4674(5) -0.0165(3) 0.1085(9) 0.136(5) Uani 0.7 1 d . . P . .
O31 O 0.05370(19) 0.46813(16) 0.3171(2) 0.0658(10) Uani 1 1 d . . . . .
O32 O -0.0330(4) 0.2487(4) -0.1508(4) 0.056(2) Uani 0.4 1 d . . P . .
O33 O 0.0315(5) 0.2256(5) -0.2346(6) 0.074(4) Uani 0.4 1 d . . P . .
O34 O 0.0319(10) 0.1893(7) -0.1275(13) 0.097(6) Uani 0.4 1 d . . P . .
O35 O 0.3415(8) -0.0206(7) 0.120(2) 0.166(16) Uani 0.3 1 d . . P . .
O36 O 0.4213(14) 0.0184(7) 0.1603(10) 0.098(8) Uani 0.3 1 d . . P . .
O37 O 0.4275(10) -0.0253(5) 0.0629(7) 0.060(4) Uani 0.3 1 d . . P . .
N1 N 0.45443(14) 0.11938(12) -0.01099(17) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.37609(15) 0.35877(12) 0.02219(17) 0.0340(7) Uani 1 1 d . . . . .
N3 N 0.51539(14) 0.13614(12) 0.11605(17) 0.0336(7) Uani 1 1 d . . . . .
N4 N 0.52431(14) 0.20087(12) -0.00548(17) 0.0314(6) Uani 1 1 d . . . . .
N5 N 0.29564(15) 0.28623(12) 0.00014(18) 0.0343(7) Uani 1 1 d . . . . .
N6 N 0.32854(15) 0.31871(13) 0.14104(18) 0.0366(7) Uani 1 1 d . . . . .
N7 N 0.38039(16) 0.14097(13) 0.1071(2) 0.0410(8) Uani 1 1 d . . . . .
N8 N 0.04404(16) 0.20932(13) 0.1421(2) 0.0410(8) Uani 1 1 d . . . . .
N9 N -0.24427(14) 0.26646(12) 0.13388(17) 0.0329(7) Uani 1 1 d . . . . .
N10 N -0.05266(15) 0.14808(12) 0.12303(19) 0.0367(7) Uani 1 1 d . . . . .
N11 N 0.01317(16) 0.15975(12) 0.2620(2) 0.0388(7) Uani 1 1 d . . . . .
N12 N -0.21231(15) 0.31026(12) 0.25811(17) 0.0336(7) Uani 1 1 d . . . . .
N13 N -0.14555(14) 0.32764(12) 0.13207(17) 0.0326(6) Uani 1 1 d . . . . .
N14 N -0.3301(3) 0.4057(2) 0.1243(3) 0.0773(15) Uani 1 1 d . . . . .
N15 N -0.2725(3) 0.0061(2) 0.2497(4) 0.0864(18) Uani 1 1 d . . . . .
N16 N 0.2473(4) 0.0782(4) 0.3201(4) 0.113(3) Uani 1 1 d . . . . .
N17 N 0.4338(3) 0.4938(3) 0.1584(4) 0.102(2) Uani 1 1 d . . . . .
N18 N 0.3840(4) 0.1436(3) 0.2856(4) 0.110(3) Uani 1 1 d . . . . .
N19 N -0.3592(5) 0.5058(4) 0.0232(7) 0.142(4) Uani 1 1 d . . . . .
C1 C 0.37086(18) 0.14876(16) -0.0762(2) 0.0377(8) Uani 1 1 d . . . . .
C2 C 0.39784(18) 0.11062(15) -0.0433(2) 0.0359(8) Uani 1 1 d . . . . .
C3 C 0.3702(2) 0.06748(17) -0.0428(2) 0.0451(10) Uani 1 1 d . . . . .
H3 H 0.388124 0.041632 -0.019602 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3166(2) 0.0615(2) -0.0757(3) 0.0554(12) Uani 1 1 d . . . . .
H4 H 0.297617 0.031963 -0.074289 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2910(2) 0.0987(2) -0.1102(3) 0.0611(14) Uani 1 1 d . . . . .
H5 H 0.254829 0.094312 -0.133823 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3174(2) 0.14275(19) -0.1113(3) 0.0494(11) Uani 1 1 d . . . . .
H6 H 0.299510 0.168244 -0.135338 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3836(2) 0.22664(15) -0.1199(2) 0.0394(9) Uani 1 1 d . . . . .
H7A H 0.345570 0.240430 -0.108928 0.047 Uiso 1 1 calc R U . . .
H7B H 0.380689 0.212692 -0.166920 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4295(2) 0.26434(15) -0.1178(2) 0.0406(9) Uani 1 1 d . . . . .
H8A H 0.468399 0.249784 -0.114581 0.049 Uiso 1 1 calc R U . . .
H8B H 0.427033 0.283302 -0.160917 0.049 Uiso 1 1 calc R U . . .
C9 C 0.45243(17) 0.33498(15) -0.0551(2) 0.0348(8) Uani 1 1 d . . . . .
C10 C 0.43126(17) 0.36943(15) -0.0101(2) 0.0357(8) Uani 1 1 d . . . . .
C11 C 0.4605(2) 0.41158(16) -0.0024(2) 0.0435(9) Uani 1 1 d . . . . .
H11 H 0.446309 0.434983 0.027975 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5106(2) 0.41974(19) -0.0392(3) 0.0514(11) Uani 1 1 d . . . . .
H12 H 0.530943 0.448535 -0.033269 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5309(2) 0.3862(2) -0.0842(3) 0.0510(11) Uani 1 1 d . . . . .
H13 H 0.564811 0.392154 -0.109579 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5018(2) 0.34339(18) -0.0927(2) 0.0444(10) Uani 1 1 d . . . . .
H14 H 0.515734 0.320349 -0.123844 0.053 Uiso 1 1 calc R U . . .
C15 C 0.47341(19) 0.07978(14) 0.0347(2) 0.0383(8) Uani 1 1 d . . . . .
H15A H 0.488093 0.053896 0.005680 0.046 Uiso 1 1 calc R U . . .
H15B H 0.439748 0.067795 0.060110 0.046 Uiso 1 1 calc R U . . .
C16 C 0.52038(18) 0.09464(14) 0.0865(2) 0.0355(8) Uani 1 1 d . . . . .
C17 C 0.5644(2) 0.06205(16) 0.1054(3) 0.0455(10) Uani 1 1 d . . . . .
H17 H 0.566903 0.032655 0.082325 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6032(2) 0.07357(18) 0.1573(3) 0.0469(10) Uani 1 1 d . . . . .
H18 H 0.633454 0.052421 0.170211 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6364(2) 0.1314(2) 0.2461(3) 0.0528(12) Uani 1 1 d . . . . .
H19 H 0.666696 0.110960 0.261389 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6306(2) 0.1741(2) 0.2772(2) 0.0546(13) Uani 1 1 d . . . . .
H20 H 0.656743 0.183287 0.313598 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5856(2) 0.2049(2) 0.2552(2) 0.0499(11) Uani 1 1 d . . . . .
H21 H 0.581237 0.234489 0.277334 0.060 Uiso 1 1 calc R U . . .
C22 C 0.54807(19) 0.19200(17) 0.2018(2) 0.0407(9) Uani 1 1 d . . . . .
H22 H 0.518153 0.212855 0.186872 0.049 Uiso 1 1 calc R U . . .
C23 C 0.55389(17) 0.14798(16) 0.1692(2) 0.0363(8) Uani 1 1 d . . . . .
C24 C 0.59816(19) 0.11683(17) 0.1914(2) 0.0424(9) Uani 1 1 d . . . . .
C25 C 0.49797(19) 0.12786(15) -0.0657(2) 0.0386(8) Uani 1 1 d . . . . .
H25A H 0.477082 0.131594 -0.110914 0.046 Uiso 1 1 calc R U . . .
H25B H 0.522743 0.099613 -0.069050 0.046 Uiso 1 1 calc R U . . .
C26 C 0.53636(17) 0.16983(14) -0.0544(2) 0.0337(8) Uani 1 1 d . . . . .
C27 C 0.58363(18) 0.17519(16) -0.0993(2) 0.0368(8) Uani 1 1 d . . . . .
H27 H 0.591595 0.151807 -0.132965 0.044 Uiso 1 1 calc R U . . .
C28 C 0.61766(18) 0.21448(17) -0.0936(2) 0.0392(9) Uani 1 1 d . . . . .
H28 H 0.649144 0.218743 -0.123751 0.047 Uiso 1 1 calc R U . . .
C29 C 0.63801(18) 0.29074(17) -0.0353(2) 0.0388(9) Uani 1 1 d . . . . .
H29 H 0.669519 0.296621 -0.064807 0.047 Uiso 1 1 calc R U . . .
C30 C 0.62451(18) 0.32275(16) 0.0134(2) 0.0400(9) Uani 1 1 d . . . . .
H30 H 0.646156 0.351057 0.017266 0.048 Uiso 1 1 calc R U . . .
C31 C 0.57845(18) 0.31454(16) 0.0588(2) 0.0386(8) Uani 1 1 d . . . . .
H31 H 0.569973 0.336996 0.093630 0.046 Uiso 1 1 calc R U . . .
C32 C 0.54594(18) 0.27435(15) 0.0529(2) 0.0359(8) Uani 1 1 d . . . . .
H32 H 0.514931 0.269077 0.083422 0.043 Uiso 1 1 calc R U . . .
C33 C 0.55865(16) 0.24079(14) 0.00142(19) 0.0315(7) Uani 1 1 d . . . . .
C34 C 0.60584(17) 0.24831(15) -0.0432(2) 0.0348(8) Uani 1 1 d . . . . .
C35 C 0.32733(18) 0.36477(15) -0.0307(2) 0.0377(8) Uani 1 1 d . . . . .
H35A H 0.309369 0.395975 -0.024100 0.045 Uiso 1 1 calc R U . . .
H35B H 0.343517 0.364107 -0.077794 0.045 Uiso 1 1 calc R U . . .
C36 C 0.28147(17) 0.32783(15) -0.0263(2) 0.0343(8) Uani 1 1 d . . . . .
C37 C 0.22536(19) 0.33740(17) -0.0547(2) 0.0423(9) Uani 1 1 d . . . . .
H37 H 0.216150 0.367372 -0.073683 0.051 Uiso 1 1 calc R U . . .
C38 C 0.1849(2) 0.30228(19) -0.0540(3) 0.0472(10) Uani 1 1 d . . . . .
H38 H 0.146664 0.308332 -0.070956 0.057 Uiso 1 1 calc R U . . .
C39 C 0.1601(2) 0.2190(2) -0.0288(3) 0.0530(12) Uani 1 1 d . . . . .
H39 H 0.121540 0.223305 -0.045866 0.064 Uiso 1 1 calc R U . . .
C40 C 0.1772(2) 0.17622(19) -0.0048(3) 0.0499(11) Uani 1 1 d . . . . .
H40 H 0.150621 0.150742 -0.006274 0.060 Uiso 1 1 calc R U . . .
C41 C 0.2333(2) 0.16908(18) 0.0220(3) 0.0487(10) Uani 1 1 d . . . . .
H41 H 0.244784 0.138735 0.037577 0.058 Uiso 1 1 calc R U . . .
C42 C 0.27203(19) 0.20597(16) 0.0260(3) 0.0421(9) Uani 1 1 d . . . . .
H42 H 0.309464 0.201506 0.046437 0.051 Uiso 1 1 calc R U . . .
C43 C 0.25578(17) 0.25000(15) -0.0004(2) 0.0344(8) Uani 1 1 d . . . . .
C44 C 0.19924(18) 0.25737(17) -0.0285(2) 0.0402(9) Uani 1 1 d . . . . .
C45 C 0.3656(2) 0.38811(14) 0.0844(2) 0.0387(8) Uani 1 1 d . . . . .
H45A H 0.350087 0.419035 0.069508 0.046 Uiso 1 1 calc R U . . .
H45B H 0.402686 0.393491 0.110025 0.046 Uiso 1 1 calc R U . . .
C46 C 0.32307(18) 0.36466(15) 0.1322(2) 0.0372(8) Uani 1 1 d . . . . .
C47 C 0.2825(2) 0.39151(18) 0.1671(3) 0.0475(10) Uani 1 1 d . . . . .
H47 H 0.280329 0.424536 0.160314 0.057 Uiso 1 1 calc R U . . .
C48 C 0.2456(2) 0.3693(2) 0.2115(3) 0.0530(12) Uani 1 1 d . . . . .
H48 H 0.216867 0.386775 0.234634 0.064 Uiso 1 1 calc R U . . .
C49 C 0.2135(2) 0.2964(2) 0.2683(3) 0.0544(12) Uani 1 1 d . . . . .
H49 H 0.183360 0.312511 0.291067 0.065 Uiso 1 1 calc R U . . .
C50 C 0.2219(2) 0.2489(2) 0.2791(3) 0.0530(12) Uani 1 1 d . . . . .
H50 H 0.197802 0.232470 0.310101 0.064 Uiso 1 1 calc R U . . .
C51 C 0.2651(3) 0.2251(2) 0.2453(3) 0.0548(12) Uani 1 1 d . . . . .
H51 H 0.270438 0.192506 0.254175 0.066 Uiso 1 1 calc R U . . .
C52 C 0.3007(2) 0.24722(18) 0.1993(3) 0.0462(10) Uani 1 1 d . . . . .
H52 H 0.329421 0.230053 0.175715 0.055 Uiso 1 1 calc R U . . .
C53 C 0.29358(18) 0.29639(16) 0.1877(2) 0.0360(8) Uani 1 1 d . . . . .
C54 C 0.2505(2) 0.32116(18) 0.2224(2) 0.0435(10) Uani 1 1 d . . . . .
C55 C 0.3444(2) 0.11975(17) 0.1302(2) 0.0439(9) Uani 1 1 d . . . . .
C56 C 0.2963(2) 0.0928(2) 0.1589(3) 0.0620(14) Uani 1 1 d . . . . .
H56A H 0.306273 0.083501 0.206751 0.074 Uiso 1 1 calc R U . . .
H56B H 0.289242 0.064672 0.130628 0.074 Uiso 1 1 calc R U . . .
H56C H 0.261344 0.112307 0.158574 0.074 Uiso 1 1 calc R U . . .
C57 C 0.01099(19) 0.27522(15) 0.0691(2) 0.0378(8) Uani 1 1 d . . . . .
C58 C 0.05484(19) 0.25621(15) 0.1122(2) 0.0412(9) Uani 1 1 d . . . . .
C59 C 0.1059(2) 0.28076(17) 0.1230(3) 0.0511(12) Uani 1 1 d . . . . .
H59 H 0.135874 0.268052 0.151973 0.061 Uiso 1 1 calc R U . . .
C60 C 0.1131(2) 0.32478(18) 0.0909(3) 0.0518(11) Uani 1 1 d . . . . .
H60 H 0.147587 0.342210 0.099542 0.062 Uiso 1 1 calc R U . . .
C61 C 0.0708(2) 0.34268(17) 0.0473(3) 0.0476(10) Uani 1 1 d . . . . .
H61 H 0.076594 0.371925 0.024727 0.057 Uiso 1 1 calc R U . . .
C62 C 0.0195(2) 0.31822(16) 0.0360(2) 0.0420(9) Uani 1 1 d . . . . .
H62 H -0.009801 0.330688 0.005741 0.050 Uiso 1 1 calc R U . . .
C63 C -0.07694(18) 0.25993(17) 0.0055(2) 0.0390(9) Uani 1 1 d . . . . .
H63A H -0.054833 0.260449 -0.037850 0.047 Uiso 1 1 calc R U . . .
H63B H -0.094981 0.291155 0.011633 0.047 Uiso 1 1 calc R U . . .
C64 C -0.12251(19) 0.22294(17) 0.0011(2) 0.0394(9) Uani 1 1 d . . . . .
H64A H -0.143575 0.224804 -0.044222 0.047 Uiso 1 1 calc R U . . .
H64B H -0.104637 0.191422 0.005343 0.047 Uiso 1 1 calc R U . . .
C65 C -0.21322(17) 0.20602(15) 0.0525(2) 0.0348(8) Uani 1 1 d . . . . .
C66 C -0.25695(18) 0.22319(15) 0.0947(2) 0.0342(8) Uani 1 1 d . . . . .
C67 C -0.30981(19) 0.20049(17) 0.0951(2) 0.0396(9) Uani 1 1 d . . . . .
H67 H -0.339553 0.211767 0.123877 0.047 Uiso 1 1 calc R U . . .
C68 C -0.3196(2) 0.16124(17) 0.0535(2) 0.0428(9) Uani 1 1 d . . . . .
H68 H -0.355822 0.145437 0.054445 0.051 Uiso 1 1 calc R U . . .
C69 C -0.2766(2) 0.14520(16) 0.0109(2) 0.0439(10) Uani 1 1 d . . . . .
H69 H -0.283812 0.118817 -0.018291 0.053 Uiso 1 1 calc R U . . .
C70 C -0.2231(2) 0.16720(17) 0.0102(2) 0.0422(9) Uani 1 1 d . . . . .
H70 H -0.193540 0.155851 -0.018836 0.051 Uiso 1 1 calc R U . . .
C71 C 0.04312(19) 0.17291(16) 0.0857(3) 0.0458(10) Uani 1 1 d . . . . .
H71A H 0.079108 0.154171 0.090267 0.055 Uiso 1 1 calc R U . . .
H71B H 0.043854 0.189292 0.040402 0.055 Uiso 1 1 calc R U . . .
C72 C -0.00735(19) 0.13965(15) 0.0843(2) 0.0401(9) Uani 1 1 d . . . . .
C73 C -0.0052(2) 0.10015(17) 0.0397(3) 0.0470(10) Uani 1 1 d . . . . .
H73 H 0.028006 0.094748 0.012781 0.056 Uiso 1 1 calc R U . . .
C74 C -0.0510(2) 0.06987(17) 0.0355(3) 0.0482(10) Uani 1 1 d . . . . .
H74 H -0.049454 0.043078 0.006215 0.058 Uiso 1 1 calc R U . . .
C75 C -0.1505(2) 0.04958(17) 0.0726(3) 0.0470(10) Uani 1 1 d . . . . .
H75 H -0.151597 0.022554 0.043634 0.056 Uiso 1 1 calc R U . . .
C76 C -0.1971(2) 0.06039(18) 0.1117(3) 0.0511(11) Uani 1 1 d . . . . .
H76 H -0.230269 0.040716 0.109479 0.061 Uiso 1 1 calc R U . . .
C77 C -0.1969(2) 0.09958(18) 0.1548(2) 0.0466(10) Uani 1 1 d . . . . .
H77 H -0.230020 0.106604 0.181120 0.056 Uiso 1 1 calc R U . . .
C78 C -0.14864(19) 0.12849(16) 0.1595(2) 0.0401(9) Uani 1 1 d . . . . .
H78 H -0.148417 0.154921 0.189629 0.048 Uiso 1 1 calc R U . . .
C79 C -0.10022(18) 0.11859(14) 0.1197(2) 0.0363(8) Uani 1 1 d . . . . .
C80 C -0.1006(2) 0.07848(15) 0.0749(2) 0.0413(9) Uani 1 1 d . . . . .
C81 C 0.0882(2) 0.19723(17) 0.1969(3) 0.0492(11) Uani 1 1 d . . . . .
H81A H 0.098981 0.226204 0.222585 0.059 Uiso 1 1 calc R U . . .
H81B H 0.123304 0.185419 0.174322 0.059 Uiso 1 1 calc R U . . .
C82 C 0.0686(2) 0.16135(16) 0.2476(3) 0.0442(10) Uani 1 1 d . . . . .
C83 C 0.1101(2) 0.13396(17) 0.2851(3) 0.0497(11) Uani 1 1 d . . . . .
H83 H 0.149720 0.135408 0.273352 0.060 Uiso 1 1 calc R U . . .
C84 C 0.0934(2) 0.10583(17) 0.3374(3) 0.0472(10) Uani 1 1 d . . . . .
H84 H 0.121231 0.087731 0.362908 0.057 Uiso 1 1 calc R U . . .
C85 C 0.0128(2) 0.07423(18) 0.4072(3) 0.0507(11) Uani 1 1 d . . . . .
H85 H 0.039001 0.055636 0.434175 0.061 Uiso 1 1 calc R U . . .
C86 C -0.0446(3) 0.0725(2) 0.4197(3) 0.0578(13) Uani 1 1 d . . . . .
H86 H -0.058508 0.052020 0.454429 0.069 Uiso 1 1 calc R U . . .
C87 C -0.0837(3) 0.1011(2) 0.3813(3) 0.0576(13) Uani 1 1 d . . . . .
H87 H -0.123693 0.100407 0.391576 0.069 Uiso 1 1 calc R U . . .
C88 C -0.0651(2) 0.12966(18) 0.3298(3) 0.0462(10) Uani 1 1 d . . . . .
H88 H -0.092012 0.148495 0.304154 0.055 Uiso 1 1 calc R U . . .
C89 C -0.00558(19) 0.13128(15) 0.3144(2) 0.0397(9) Uani 1 1 d . . . . .
C90 C 0.0339(2) 0.10356(15) 0.3540(2) 0.0429(9) Uani 1 1 d . . . . .
C91 C -0.28844(17) 0.27530(17) 0.1876(2) 0.0386(9) Uani 1 1 d . . . . .
H91A H -0.296390 0.245697 0.212594 0.046 Uiso 1 1 calc R U . . .
H91B H -0.324979 0.285891 0.164633 0.046 Uiso 1 1 calc R U . . .
C92 C -0.26778(18) 0.31213(15) 0.2389(2) 0.0364(8) Uani 1 1 d . . . . .
C93 C -0.3065(2) 0.34543(17) 0.2649(2) 0.0431(9) Uani 1 1 d . . . . .
H93 H -0.346452 0.344414 0.251962 0.052 Uiso 1 1 calc R U . . .
C94 C -0.2858(2) 0.37906(16) 0.3089(2) 0.0437(9) Uani 1 1 d . . . . .
H94 H -0.311178 0.402339 0.326084 0.052 Uiso 1 1 calc R U . . .
C95 C -0.2014(2) 0.41536(16) 0.3712(2) 0.0474(10) Uani 1 1 d . . . . .
H95 H -0.224668 0.440518 0.386965 0.057 Uiso 1 1 calc R U . . .
C96 C -0.1437(2) 0.41361(17) 0.3890(2) 0.0489(11) Uani 1 1 d . . . . .
H96 H -0.126759 0.438280 0.415791 0.059 Uiso 1 1 calc R U . . .
C97 C -0.1092(2) 0.37548(17) 0.3679(2) 0.0443(9) Uani 1 1 d . . . . .
H97 H -0.069633 0.373948 0.382586 0.053 Uiso 1 1 calc R U . . .
C98 C -0.13218(19) 0.34074(15) 0.3265(2) 0.0374(8) Uani 1 1 d . . . . .
H98 H -0.108892 0.314994 0.312935 0.045 Uiso 1 1 calc R U . . .
C99 C -0.19077(18) 0.34342(14) 0.3042(2) 0.0344(8) Uani 1 1 d . . . . .
C100 C -0.2262(2) 0.37954(15) 0.3292(2) 0.0401(9) Uani 1 1 d . . . . .
C101 C -0.24161(19) 0.30810(16) 0.0842(2) 0.0388(8) Uani 1 1 d . . . . .
H10A H -0.243179 0.295761 0.036160 0.047 Uiso 1 1 calc R U . . .
H10B H -0.276806 0.327350 0.090325 0.047 Uiso 1 1 calc R U . . .
C102 C -0.19039(19) 0.33962(15) 0.0913(2) 0.0375(8) Uani 1 1 d . . . . .
C103 C -0.1915(2) 0.38202(19) 0.0536(3) 0.0509(11) Uani 1 1 d . . . . .
H103 H -0.223374 0.389282 0.023439 0.061 Uiso 1 1 calc R U . . .
C104 C -0.1463(3) 0.41248(19) 0.0609(3) 0.0555(12) Uani 1 1 d . . . . .
H104 H -0.147172 0.441375 0.036188 0.067 Uiso 1 1 calc R U . . .
C105 C -0.0503(3) 0.43212(18) 0.1153(3) 0.0551(12) Uani 1 1 d . . . . .
H105 H -0.049350 0.461530 0.091973 0.066 Uiso 1 1 calc R U . . .
C106 C -0.0055(2) 0.41936(19) 0.1588(3) 0.0540(12) Uani 1 1 d . . . . .
H106 H 0.026199 0.440172 0.166415 0.065 Uiso 1 1 calc R U . . .
C107 C -0.0060(2) 0.37531(18) 0.1926(3) 0.0472(10) Uani 1 1 d . . . . .
H107 H 0.025669 0.366550 0.222302 0.057 Uiso 1 1 calc R U . . .
C108 C -0.05130(19) 0.34531(16) 0.1832(2) 0.0393(9) Uani 1 1 d . . . . .
H108 H -0.050955 0.315688 0.205932 0.047 Uiso 1 1 calc R U . . .
C109 C -0.09916(18) 0.35816(15) 0.1394(2) 0.0359(8) Uani 1 1 d . . . . .
C110 C -0.0984(2) 0.40162(17) 0.1046(2) 0.0452(10) Uani 1 1 d . . . . .
C111 C -0.3729(4) 0.4210(2) 0.1377(3) 0.0714(17) Uani 1 1 d . . . . .
C112 C -0.4324(4) 0.4397(3) 0.1544(5) 0.090(2) Uani 1 1 d . . . . .
H11A H -0.436688 0.440460 0.204844 0.108 Uiso 1 1 calc R U . . .
H11B H -0.462118 0.419118 0.133482 0.108 Uiso 1 1 calc R U . . .
H11C H -0.436890 0.471479 0.135521 0.108 Uiso 1 1 calc R U . . .
C113 C -0.2250(3) 0.0080(2) 0.2614(3) 0.0651(15) Uani 1 1 d . . . . .
C114 C -0.1632(3) 0.0125(3) 0.2772(4) 0.0781(18) Uani 1 1 d . . . . .
H11D H -0.141242 0.000769 0.237980 0.094 Uiso 1 1 calc R U . . .
H11E H -0.153258 -0.005957 0.318849 0.094 Uiso 1 1 calc R U . . .
H11F H -0.153662 0.045567 0.285562 0.094 Uiso 1 1 calc R U . . .
C115 C 0.2358(5) 0.0413(4) 0.3166(5) 0.096(3) Uani 1 1 d . . . . .
C116 C 0.2208(9) -0.0054(5) 0.3152(9) 0.183(7) Uani 1 1 d . . . . .
H11G H 0.250349 -0.023263 0.290911 0.219 Uiso 1 1 calc R U . . .
H11H H 0.183324 -0.009101 0.290868 0.219 Uiso 1 1 calc R U . . .
H11I H 0.218059 -0.017086 0.362872 0.219 Uiso 1 1 calc R U . . .
C117 C 0.4262(3) 0.4774(2) 0.2107(4) 0.0658(15) Uani 1 1 d . . . . .
C118 C 0.4151(4) 0.4552(2) 0.2758(4) 0.086(2) Uani 1 1 d . . . . .
H11J H 0.439245 0.469789 0.312486 0.103 Uiso 1 1 calc R U . . .
H11K H 0.424376 0.421684 0.272869 0.103 Uiso 1 1 calc R U . . .
H11L H 0.374196 0.459026 0.286716 0.103 Uiso 1 1 calc R U . . .
C119 C 0.4030(5) 0.1104(3) 0.2902(4) 0.093(3) Uani 1 1 d . . . . .
C120 C 0.4186(10) 0.0635(4) 0.3036(11) 0.279(16) Uani 1 1 d . . . . .
H12A H 0.452276 0.055232 0.276303 0.335 Uiso 1 1 calc R U . . .
H12B H 0.386118 0.042854 0.290799 0.335 Uiso 1 1 calc R U . . .
H12C H 0.428197 0.059787 0.353193 0.335 Uiso 1 1 calc R U . . .
C121 C -0.3392(5) 0.4808(5) -0.0203(8) 0.112(4) Uani 1 1 d . . . . .
C122 C -0.3162(4) 0.4497(4) -0.0730(7) 0.120(4) Uani 1 1 d . . . . .
H12D H -0.273782 0.451269 -0.071527 0.144 Uiso 1 1 calc R U . . .
H12E H -0.330739 0.459420 -0.119038 0.144 Uiso 1 1 calc R U . . .
H12F H -0.328477 0.417336 -0.063919 0.144 Uiso 1 1 calc R U . . .
C123 C 0.0679(3) 0.4298(3) 0.3627(4) 0.0746(18) Uani 1 1 d . . . . .
H12G H 0.037970 0.404935 0.358721 0.089 Uiso 1 1 calc R U . . .
H12H H 0.070326 0.440692 0.411459 0.089 Uiso 1 1 calc R U . . .
C124 C 0.1257(4) 0.4112(3) 0.3404(5) 0.097(3) Uani 1 1 d . . . . .
H12I H 0.154243 0.436706 0.341950 0.117 Uiso 1 1 calc R U . . .
H12J H 0.122013 0.399018 0.292902 0.117 Uiso 1 1 calc R U . . .
H12K H 0.138344 0.385985 0.371840 0.117 Uiso 1 1 calc R U . . .
C125 C -0.0010(3) 0.4866(2) 0.3297(3) 0.0612(13) Uani 1 1 d . . . . .
H12L H -0.003874 0.494995 0.379360 0.073 Uiso 1 1 calc R U . . .
H12M H -0.031226 0.462944 0.318264 0.073 Uiso 1 1 calc R U . . .
C126 C -0.0098(4) 0.5291(3) 0.2858(4) 0.081(2) Uani 1 1 d . . . . .
H12N H -0.005869 0.520658 0.236779 0.098 Uiso 1 1 calc R U . . .
H12O H 0.019205 0.552828 0.298719 0.098 Uiso 1 1 calc R U . . .
H12P H -0.048657 0.541802 0.292864 0.098 Uiso 1 1 calc R U . . .
H2 H -0.102(3) 0.234(2) 0.268(3) 0.054(16) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Zn1 O3 1.948(3) . ?
Zn1 N4 2.132(3) . ?
Zn1 N3 2.137(3) . ?
Zn1 N1 2.157(3) . ?
Zn1 N7 2.265(4) . ?
Zn2 O3 1.904(3) . ?
Zn2 N5 2.030(3) . ?
Zn2 N2 2.119(3) . ?
Zn2 N6 2.127(3) . ?
Zn3 O6 1.893(3) . ?
Zn3 N10 2.044(4) . ?
Zn3 N11 2.070(3) . ?
Zn3 N8 2.128(4) . ?
Zn4 O6 1.880(3) . ?
Zn4 N13 2.037(3) . ?
Zn4 N12 2.077(3) . ?
Zn4 N9 2.123(3) . ?
Cl1 O10 1.413(5) . ?
Cl1 O9 1.425(4) . ?
Cl1 O7 1.446(4) . ?
Cl1 O8 1.471(5) . ?
Cl2 O34 1.211(19) . ?
Cl2 O13 1.334(7) . ?
Cl2 O11 1.404(5) . ?
Cl2 O14 1.481(8) . ?
Cl2 O12 1.492(12) . ?
Cl2 O33 1.522(12) . ?
Cl2 O32 1.585(9) . ?
Cl3 O16 1.425(4) . ?
Cl3 O18 1.432(5) . ?
Cl3 O17 1.438(6) . ?
Cl3 O15 1.457(4) . ?
Cl4 O20 1.374(6) . ?
Cl4 O22 1.409(8) . ?
Cl4 O19 1.422(4) . ?
Cl4 O21 1.435(7) . ?
Cl5 O26 1.338(7) . ?
Cl5 O24 1.402(4) . ?
Cl5 O23 1.421(5) . ?
Cl5 O25 1.457(7) . ?
Cl6 O37 1.313(12) . ?
Cl6 O28 1.341(8) . ?
Cl6 O29 1.393(10) . ?
Cl6 O27 1.400(5) . ?
Cl6 O36 1.448(19) . ?
Cl6 O30 1.471(9) . ?
Cl6 O35 1.515(18) . ?
O1 C1 1.366(5) . ?
O1 C7 1.441(5) . ?
O2 C9 1.378(5) . ?
O2 C8 1.440(5) . ?
O4 C57 1.367(5) . ?
O4 C63 1.436(5) . ?
O5 C65 1.375(5) . ?
O5 C64 1.442(5) . ?
O6 H2 0.86(7) . ?
O12 O34 0.68(2) . ?
O13 O33 1.173(14) . ?
O13 O32 1.235(14) . ?
O14 O33 1.623(18) . ?
O14 O34 1.64(2) . ?
O28 O36 0.99(3) . ?
O28 O35 1.43(3) . ?
O29 O37 1.16(2) . ?
O29 O35 1.65(3) . ?
O30 O37 1.28(2) . ?
O30 O36 1.78(3) . ?
O31 C125 1.397(7) . ?
O31 C123 1.433(7) . ?
N1 C2 1.455(5) . ?
N1 C15 1.489(5) . ?
N1 C25 1.495(5) . ?
N2 C10 1.465(5) . ?
N2 C45 1.485(5) . ?
N2 C35 1.509(5) . ?
N3 C16 1.317(5) . ?
N3 C23 1.380(5) . ?
N4 C26 1.326(5) . ?
N4 C33 1.390(5) . ?
N5 C36 1.327(5) . ?
N5 C43 1.382(5) . ?
N6 C46 1.324(6) . ?
N6 C53 1.379(5) . ?
N7 C55 1.127(6) . ?
N8 C58 1.477(6) . ?
N8 C81 1.489(6) . ?
N8 C71 1.500(6) . ?
N9 C66 1.470(5) . ?
N9 C91 1.493(5) . ?
N9 C101 1.525(5) . ?
N10 C72 1.323(6) . ?
N10 C79 1.383(5) . ?
N11 C82 1.319(6) . ?
N11 C89 1.373(6) . ?
N12 C92 1.326(5) . ?
N12 C99 1.380(5) . ?
N13 C102 1.328(5) . ?
N13 C109 1.384(5) . ?
N14 C111 1.116(9) . ?
N15 C113 1.116(9) . ?
N16 C115 1.085(12) . ?
N17 C117 1.128(10) . ?
N18 C119 1.046(11) . ?
N19 C121 1.200(18) . ?
C1 C2 1.395(6) . ?
C1 C6 1.403(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.509(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.388(6) . ?
C9 C10 1.404(6) . ?
C10 C11 1.382(6) . ?
C11 C12 1.393(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.516(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.418(6) . ?
C17 C18 1.365(7) . ?
C17 H17 0.9500 . ?
C18 C24 1.402(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(9) . ?
C19 C24 1.420(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.416(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.412(6) . ?
C25 C26 1.500(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.419(6) . ?
C27 C28 1.370(6) . ?
C27 H27 0.9500 . ?
C28 C34 1.400(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.350(7) . ?
C29 C34 1.424(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.414(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.413(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(5) . ?
C35 C36 1.497(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.421(6) . ?
C37 C38 1.369(7) . ?
C37 H37 0.9500 . ?
C38 C44 1.406(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.358(8) . ?
C39 C44 1.417(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.417(6) . ?
C45 C46 1.518(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.396(6) . ?
C47 C48 1.377(7) . ?
C47 H47 0.9500 . ?
C48 C54 1.389(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(9) . ?
C49 C54 1.430(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.426(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.403(6) . ?
C55 C56 1.471(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.396(6) . ?
C57 C58 1.402(6) . ?
C58 C59 1.382(6) . ?
C59 C60 1.409(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.371(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.490(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C70 1.388(6) . ?
C65 C66 1.400(6) . ?
C66 C67 1.382(6) . ?
C67 C68 1.389(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.387(7) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.502(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.416(6) . ?
C73 C74 1.365(7) . ?
C73 H73 0.9500 . ?
C74 C80 1.412(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.364(8) . ?
C75 C80 1.417(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.390(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.387(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.400(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.431(6) . ?
C81 C82 1.490(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.418(6) . ?
C83 C84 1.351(7) . ?
C83 H83 0.9500 . ?
C84 C90 1.420(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.354(8) . ?
C85 C90 1.417(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.411(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.361(8) . ?
C87 H87 0.9500 . ?
C88 C89 1.415(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.415(6) . ?
C91 C92 1.509(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.405(6) . ?
C93 C94 1.357(7) . ?
C93 H93 0.9500 . ?
C94 C100 1.423(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.369(8) . ?
C95 C100 1.413(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.413(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.369(6) . ?
C97 H97 0.9500 . ?
C98 C99 1.412(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.407(6) . ?
C101 C102 1.488(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.408(6) . ?
C103 C104 1.360(8) . ?
C103 H103 0.9500 . ?
C104 C110 1.407(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.366(8) . ?
C105 C110 1.422(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.413(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.359(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.421(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.408(6) . ?
C111 C112 1.517(11) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 C114 1.458(10) . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 C116 1.374(18) . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C117 C118 1.433(10) . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 C120 1.403(14) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.460(19) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 C124 1.509(11) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C125 C126 1.487(9) . ?
C125 H12L 0.9900 . ?
C125 H12M 0.9900 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C126 H12P 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
O3 Zn1 N4 104.56(12) . . ?
O3 Zn1 N3 128.03(12) . . ?
N4 Zn1 N3 88.90(12) . . ?
O3 Zn1 N1 148.10(12) . . ?
N4 Zn1 N1 82.44(13) . . ?
N3 Zn1 N1 82.50(13) . . ?
O3 Zn1 N7 86.95(13) . . ?
N4 Zn1 N7 165.90(14) . . ?
N3 Zn1 N7 90.32(13) . . ?
N1 Zn1 N7 83.50(13) . . ?
O3 Zn2 N5 129.10(13) . . ?
O3 Zn2 N2 141.81(13) . . ?
N5 Zn2 N2 84.98(14) . . ?
O3 Zn2 N6 109.99(13) . . ?
N5 Zn2 N6 90.28(14) . . ?
N2 Zn2 N6 82.73(14) . . ?
O6 Zn3 N10 114.09(14) . . ?
O6 Zn3 N11 120.88(15) . . ?
N10 Zn3 N11 96.21(14) . . ?
O6 Zn3 N8 143.44(14) . . ?
N10 Zn3 N8 86.16(15) . . ?
N11 Zn3 N8 84.16(15) . . ?
O6 Zn4 N13 118.09(14) . . ?
O6 Zn4 N12 121.15(13) . . ?
N13 Zn4 N12 91.63(13) . . ?
O6 Zn4 N9 141.97(14) . . ?
N13 Zn4 N9 87.22(13) . . ?
N12 Zn4 N9 82.88(13) . . ?
O10 Cl1 O9 110.9(3) . . ?
O10 Cl1 O7 111.1(3) . . ?
O9 Cl1 O7 110.4(3) . . ?
O10 Cl1 O8 110.4(4) . . ?
O9 Cl1 O8 106.6(3) . . ?
O7 Cl1 O8 107.2(2) . . ?
O34 Cl2 O13 118.7(12) . . ?
O34 Cl2 O11 123.1(12) . . ?
O13 Cl2 O11 116.4(4) . . ?
O34 Cl2 O14 74.3(12) . . ?
O13 Cl2 O14 111.9(7) . . ?
O11 Cl2 O14 97.6(6) . . ?
O34 Cl2 O12 26.4(13) . . ?
O13 Cl2 O12 115.5(8) . . ?
O11 Cl2 O12 112.9(6) . . ?
O14 Cl2 O12 99.7(7) . . ?
O34 Cl2 O33 114.6(13) . . ?
O13 Cl2 O33 47.9(6) . . ?
O11 Cl2 O33 111.7(5) . . ?
O14 Cl2 O33 65.4(6) . . ?
O12 Cl2 O33 134.4(7) . . ?
O34 Cl2 O32 109.8(12) . . ?
O13 Cl2 O32 49.2(6) . . ?
O11 Cl2 O32 95.5(5) . . ?
O14 Cl2 O32 160.7(5) . . ?
O12 Cl2 O32 88.1(7) . . ?
O33 Cl2 O32 96.6(6) . . ?
O16 Cl3 O18 108.9(3) . . ?
O16 Cl3 O17 108.7(3) . . ?
O18 Cl3 O17 112.9(5) . . ?
O16 Cl3 O15 108.5(2) . . ?
O18 Cl3 O15 108.0(3) . . ?
O17 Cl3 O15 109.7(3) . . ?
O20 Cl4 O22 108.9(6) . . ?
O20 Cl4 O19 111.8(4) . . ?
O22 Cl4 O19 105.3(5) . . ?
O20 Cl4 O21 116.6(6) . . ?
O22 Cl4 O21 105.4(7) . . ?
O19 Cl4 O21 108.0(4) . . ?
O26 Cl5 O24 113.0(5) . . ?
O26 Cl5 O23 114.0(4) . . ?
O24 Cl5 O23 114.6(3) . . ?
O26 Cl5 O25 102.3(7) . . ?
O24 Cl5 O25 103.6(4) . . ?
O23 Cl5 O25 107.8(4) . . ?
O37 Cl6 O28 111.9(7) . . ?
O37 Cl6 O29 50.6(9) . . ?
O28 Cl6 O29 114.6(8) . . ?
O37 Cl6 O27 125.3(6) . . ?
O28 Cl6 O27 122.7(6) . . ?
O29 Cl6 O27 104.4(7) . . ?
O37 Cl6 O36 109.8(11) . . ?
O28 Cl6 O36 41.4(11) . . ?
O29 Cl6 O36 146.9(11) . . ?
O27 Cl6 O36 108.5(9) . . ?
O37 Cl6 O30 54.5(10) . . ?
O28 Cl6 O30 109.1(7) . . ?
O29 Cl6 O30 102.2(9) . . ?
O27 Cl6 O30 101.4(5) . . ?
O36 Cl6 O30 75.3(13) . . ?
O37 Cl6 O35 108.5(18) . . ?
O28 Cl6 O35 59.9(12) . . ?
O29 Cl6 O35 69.1(17) . . ?
O27 Cl6 O35 101.4(9) . . ?
O36 Cl6 O35 100.2(17) . . ?
O30 Cl6 O35 157.0(11) . . ?
C1 O1 C7 116.9(3) . . ?
C9 O2 C8 116.6(3) . . ?
Zn2 O3 Zn1 143.58(15) . . ?
C57 O4 C63 116.7(3) . . ?
C65 O5 C64 116.1(3) . . ?
Zn4 O6 Zn3 142.41(18) . . ?
Zn4 O6 H2 106(4) . . ?
Zn3 O6 H2 110(4) . . ?
O34 O12 Cl2 53(2) . . ?
O33 O13 O32 148.7(10) . . ?
O33 O13 Cl2 74.4(8) . . ?
O32 O13 Cl2 76.1(7) . . ?
Cl2 O14 O33 58.5(5) . . ?
Cl2 O14 O34 45.3(8) . . ?
O33 O14 O34 90.0(10) . . ?
O36 O28 Cl6 75.1(14) . . ?
O36 O28 O35 138.6(18) . . ?
Cl6 O28 O35 66.1(9) . . ?
O37 O29 Cl6 61.1(8) . . ?
O37 O29 O35 108.4(13) . . ?
Cl6 O29 O35 58.9(13) . . ?
O37 O30 Cl6 56.5(7) . . ?
O37 O30 O36 93.6(12) . . ?
Cl6 O30 O36 51.8(8) . . ?
C125 O31 C123 111.9(5) . . ?
O13 O32 Cl2 54.8(5) . . ?
O13 O33 Cl2 57.6(6) . . ?
O13 O33 O14 112.2(11) . . ?
Cl2 O33 O14 56.1(6) . . ?
O12 O34 Cl2 101(3) . . ?
O12 O34 O14 155(4) . . ?
Cl2 O34 O14 60.4(10) . . ?
O28 O35 Cl6 54.0(9) . . ?
O28 O35 O29 96.2(11) . . ?
Cl6 O35 O29 52.0(8) . . ?
O28 O36 Cl6 63.5(12) . . ?
O28 O36 O30 108.0(17) . . ?
Cl6 O36 O30 52.9(9) . . ?
O29 O37 O30 131.9(13) . . ?
O29 O37 Cl6 68.3(10) . . ?
O30 O37 Cl6 69.1(8) . . ?
C2 N1 C15 111.8(3) . . ?
C2 N1 C25 109.9(3) . . ?
C15 N1 C25 110.2(3) . . ?
C2 N1 Zn1 113.2(2) . . ?
C15 N1 Zn1 103.4(2) . . ?
C25 N1 Zn1 108.3(2) . . ?
C10 N2 C45 112.8(3) . . ?
C10 N2 C35 109.4(3) . . ?
C45 N2 C35 110.3(3) . . ?
C10 N2 Zn2 112.2(3) . . ?
C45 N2 Zn2 106.1(2) . . ?
C35 N2 Zn2 105.7(2) . . ?
C16 N3 C23 118.5(4) . . ?
C16 N3 Zn1 110.5(3) . . ?
C23 N3 Zn1 130.1(3) . . ?
C26 N4 C33 118.9(3) . . ?
C26 N4 Zn1 112.9(3) . . ?
C33 N4 Zn1 128.2(3) . . ?
C36 N5 C43 120.3(4) . . ?
C36 N5 Zn2 112.4(3) . . ?
C43 N5 Zn2 126.0(3) . . ?
C46 N6 C53 118.9(4) . . ?
C46 N6 Zn2 110.6(3) . . ?
C53 N6 Zn2 127.3(3) . . ?
C55 N7 Zn1 176.1(4) . . ?
C58 N8 C81 111.4(3) . . ?
C58 N8 C71 110.0(4) . . ?
C81 N8 C71 110.5(4) . . ?
C58 N8 Zn3 116.5(3) . . ?
C81 N8 Zn3 103.2(3) . . ?
C71 N8 Zn3 104.9(3) . . ?
C66 N9 C91 111.5(3) . . ?
C66 N9 C101 109.9(3) . . ?
C91 N9 C101 110.0(3) . . ?
C66 N9 Zn4 117.6(2) . . ?
C91 N9 Zn4 103.8(2) . . ?
C101 N9 Zn4 103.6(2) . . ?
C72 N10 C79 120.3(4) . . ?
C72 N10 Zn3 111.4(3) . . ?
C79 N10 Zn3 127.7(3) . . ?
C82 N11 C89 120.1(4) . . ?
C82 N11 Zn3 111.3(3) . . ?
C89 N11 Zn3 128.4(3) . . ?
C92 N12 C99 118.8(4) . . ?
C92 N12 Zn4 112.0(3) . . ?
C99 N12 Zn4 126.2(3) . . ?
C102 N13 C109 119.3(4) . . ?
C102 N13 Zn4 111.0(3) . . ?
C109 N13 Zn4 128.5(3) . . ?
O1 C1 C2 115.9(4) . . ?
O1 C1 C6 124.0(4) . . ?
C2 C1 C6 120.1(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 N1 124.0(4) . . ?
C1 C2 N1 116.5(4) . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O1 C7 C8 109.0(3) . . ?
O1 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O1 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C7 108.9(3) . . ?
O2 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O2 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O2 C9 C14 124.4(4) . . ?
O2 C9 C10 115.3(3) . . ?
C14 C9 C10 120.4(4) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 N2 124.2(4) . . ?
C9 C10 N2 116.0(4) . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.2(5) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N1 C15 C16 111.9(3) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N3 C16 C17 123.1(4) . . ?
N3 C16 C15 117.7(4) . . ?
C17 C16 C15 118.9(4) . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C24 119.5(4) . . ?
C17 C18 H18 120.3 . . ?
C24 C18 H18 120.3 . . ?
C20 C19 C24 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C24 C19 H19 119.4 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N3 C23 C22 118.7(4) . . ?
N3 C23 C24 121.3(4) . . ?
C22 C23 C24 120.0(4) . . ?
C18 C24 C23 118.5(4) . . ?
C18 C24 C19 123.1(4) . . ?
C23 C24 C19 118.4(5) . . ?
N1 C25 C26 115.6(3) . . ?
N1 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
N1 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
N4 C26 C27 122.7(4) . . ?
N4 C26 C25 119.9(4) . . ?
C27 C26 C25 117.3(4) . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C34 119.7(4) . . ?
C27 C28 H28 120.1 . . ?
C34 C28 H28 120.1 . . ?
C30 C29 C34 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C34 C29 H29 119.4 . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
N4 C33 C32 119.4(3) . . ?
N4 C33 C34 120.7(4) . . ?
C32 C33 C34 119.9(4) . . ?
C28 C34 C33 118.8(4) . . ?
C28 C34 C29 123.2(4) . . ?
C33 C34 C29 118.0(4) . . ?
C36 C35 N2 113.6(3) . . ?
C36 C35 H35A 108.9 . . ?
N2 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
N2 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N5 C36 C37 122.2(4) . . ?
N5 C36 C35 118.7(4) . . ?
C37 C36 C35 119.0(4) . . ?
C38 C37 C36 118.2(4) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C37 C38 C44 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C44 C38 H38 119.6 . . ?
C40 C39 C44 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C44 C39 H39 119.7 . . ?
C39 C40 C41 121.0(4) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.6(4) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
N5 C43 C42 119.5(4) . . ?
N5 C43 C44 120.0(4) . . ?
C42 C43 C44 120.5(4) . . ?
C38 C44 C43 118.3(4) . . ?
C38 C44 C39 123.7(4) . . ?
C43 C44 C39 118.0(4) . . ?
N2 C45 C46 111.3(3) . . ?
N2 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
N2 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
N6 C46 C47 122.8(4) . . ?
N6 C46 C45 116.8(4) . . ?
C47 C46 C45 120.3(4) . . ?
C48 C47 C46 118.8(5) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C47 C48 C54 119.9(4) . . ?
C47 C48 H48 120.1 . . ?
C54 C48 H48 120.1 . . ?
C50 C49 C54 119.4(5) . . ?
C50 C49 H49 120.3 . . ?
C54 C49 H49 120.3 . . ?
C49 C50 C51 120.6(5) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 121.9(5) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 118.8(5) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
N6 C53 C54 120.9(4) . . ?
N6 C53 C52 119.2(4) . . ?
C54 C53 C52 119.9(4) . . ?
C48 C54 C53 118.6(4) . . ?
C48 C54 C49 122.1(5) . . ?
C53 C54 C49 119.3(5) . . ?
N7 C55 C56 178.3(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O4 C57 C62 124.1(4) . . ?
O4 C57 C58 115.8(4) . . ?
C62 C57 C58 120.1(4) . . ?
C59 C58 C57 119.7(4) . . ?
C59 C58 N8 123.4(4) . . ?
C57 C58 N8 116.9(4) . . ?
C58 C59 C60 119.6(5) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C61 C60 C59 120.6(5) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 119.9(4) . . ?
C61 C62 H62 120.1 . . ?
C57 C62 H62 120.1 . . ?
O4 C63 C64 108.5(3) . . ?
O4 C63 H63A 110.0 . . ?
C64 C63 H63A 110.0 . . ?
O4 C63 H63B 110.0 . . ?
C64 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
O5 C64 C63 108.2(3) . . ?
O5 C64 H64A 110.1 . . ?
C63 C64 H64A 110.1 . . ?
O5 C64 H64B 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
O5 C65 C70 124.5(4) . . ?
O5 C65 C66 115.0(4) . . ?
C70 C65 C66 120.5(4) . . ?
C67 C66 C65 119.4(4) . . ?
C67 C66 N9 123.6(4) . . ?
C65 C66 N9 116.9(3) . . ?
C66 C67 C68 120.3(4) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C69 C68 C67 119.9(4) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 120.8(4) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C65 119.1(4) . . ?
C69 C70 H70 120.4 . . ?
C65 C70 H70 120.4 . . ?
N8 C71 C72 116.4(4) . . ?
N8 C71 H71A 108.2 . . ?
C72 C71 H71A 108.2 . . ?
N8 C71 H71B 108.2 . . ?
C72 C71 H71B 108.2 . . ?
H71A C71 H71B 107.3 . . ?
N10 C72 C73 121.7(4) . . ?
N10 C72 C71 120.1(4) . . ?
C73 C72 C71 118.2(4) . . ?
C74 C73 C72 119.9(5) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C80 119.8(4) . . ?
C73 C74 H74 120.1 . . ?
C80 C74 H74 120.1 . . ?
C76 C75 C80 120.3(4) . . ?
C76 C75 H75 119.8 . . ?
C80 C75 H75 119.8 . . ?
C75 C76 C77 121.4(4) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C78 C77 C76 120.3(5) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C77 C78 C79 119.8(4) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
N10 C79 C78 119.9(4) . . ?
N10 C79 C80 120.3(4) . . ?
C78 C79 C80 119.9(4) . . ?
C74 C80 C75 123.6(4) . . ?
C74 C80 C79 118.1(4) . . ?
C75 C80 C79 118.3(4) . . ?
N8 C81 C82 114.1(4) . . ?
N8 C81 H81A 108.7 . . ?
C82 C81 H81A 108.7 . . ?
N8 C81 H81B 108.7 . . ?
C82 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
N11 C82 C83 121.4(5) . . ?
N11 C82 C81 118.3(4) . . ?
C83 C82 C81 119.8(4) . . ?
C84 C83 C82 120.3(5) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C90 119.4(4) . . ?
C83 C84 H84 120.3 . . ?
C90 C84 H84 120.3 . . ?
C86 C85 C90 120.5(5) . . ?
C86 C85 H85 119.7 . . ?
C90 C85 H85 119.7 . . ?
C85 C86 C87 120.2(5) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C88 C87 C86 121.0(5) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C87 C88 C89 120.0(5) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
N11 C89 C88 120.0(4) . . ?
N11 C89 C90 120.9(4) . . ?
C88 C89 C90 119.1(4) . . ?
C89 C90 C85 119.2(5) . . ?
C89 C90 C84 117.9(4) . . ?
C85 C90 C84 122.9(4) . . ?
N9 C91 C92 111.1(3) . . ?
N9 C91 H91A 109.4 . . ?
C92 C91 H91A 109.4 . . ?
N9 C91 H91B 109.4 . . ?
C92 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
N12 C92 C93 123.2(4) . . ?
N12 C92 C91 116.2(4) . . ?
C93 C92 C91 120.5(4) . . ?
C94 C93 C92 118.7(4) . . ?
C94 C93 H93 120.6 . . ?
C92 C93 H93 120.6 . . ?
C93 C94 C100 120.1(4) . . ?
C93 C94 H94 119.9 . . ?
C100 C94 H94 119.9 . . ?
C96 C95 C100 119.7(4) . . ?
C96 C95 H95 120.2 . . ?
C100 C95 H95 120.2 . . ?
C95 C96 C97 120.7(4) . . ?
C95 C96 H96 119.7 . . ?
C97 C96 H96 119.7 . . ?
C98 C97 C96 120.5(4) . . ?
C98 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C97 C98 C99 119.6(4) . . ?
C97 C98 H98 120.2 . . ?
C99 C98 H98 120.2 . . ?
N12 C99 C100 121.1(4) . . ?
N12 C99 C98 119.1(4) . . ?
C100 C99 C98 119.8(4) . . ?
C99 C100 C95 119.5(4) . . ?
C99 C100 C94 117.8(4) . . ?
C95 C100 C94 122.6(4) . . ?
C102 C101 N9 117.1(3) . . ?
C102 C101 H10A 108.0 . . ?
N9 C101 H10A 108.0 . . ?
C102 C101 H10B 108.0 . . ?
N9 C101 H10B 108.0 . . ?
H10A C101 H10B 107.3 . . ?
N13 C102 C103 121.8(4) . . ?
N13 C102 C101 120.4(4) . . ?
C103 C102 C101 117.8(4) . . ?
C104 C103 C102 119.3(4) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C103 C104 C110 120.7(4) . . ?
C103 C104 H104 119.7 . . ?
C110 C104 H104 119.7 . . ?
C106 C105 C110 120.3(5) . . ?
C106 C105 H105 119.8 . . ?
C110 C105 H105 119.8 . . ?
C105 C106 C107 120.3(5) . . ?
C105 C106 H106 119.9 . . ?
C107 C106 H106 119.9 . . ?
C108 C107 C106 120.8(5) . . ?
C108 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C107 C108 C109 120.2(4) . . ?
C107 C108 H108 119.9 . . ?
C109 C108 H108 119.9 . . ?
N13 C109 C110 121.4(4) . . ?
N13 C109 C108 119.2(4) . . ?
C110 C109 C108 119.4(4) . . ?
C104 C110 C109 117.3(4) . . ?
C104 C110 C105 123.5(5) . . ?
C109 C110 C105 119.1(5) . . ?
N14 C111 C112 177.3(8) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
N15 C113 C114 177.7(8) . . ?
C113 C114 H11D 109.5 . . ?
C113 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
N16 C115 C116 177.5(13) . . ?
C115 C116 H11G 109.5 . . ?
C115 C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C115 C116 H11I 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
N17 C117 C118 177.9(9) . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
N18 C119 C120 168.5(18) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N19 C121 C122 178.5(12) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
O31 C123 C124 106.4(6) . . ?
O31 C123 H12G 110.5 . . ?
C124 C123 H12G 110.5 . . ?
O31 C123 H12H 110.5 . . ?
C124 C123 H12H 110.5 . . ?
H12G C123 H12H 108.6 . . ?
C123 C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12I C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
O31 C125 C126 108.6(5) . . ?
O31 C125 H12L 110.0 . . ?
C126 C125 H12L 110.0 . . ?
O31 C125 H12M 110.0 . . ?
C126 C125 H12M 110.0 . . ?
H12L C125 H12M 108.4 . . ?
C125 C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C125 C126 H12P 109.5 . . ?
H12N C126 H12P 109.5 . . ?
H12O C126 H12P 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
N13 Zn4 O6 Zn3 -51.3(4) . . . . ?
N12 Zn4 O6 Zn3 -162.4(3) . . . . ?
N9 Zn4 O6 Zn3 75.0(4) . . . . ?
N10 Zn3 O6 Zn4 -62.0(4) . . . . ?
N11 Zn3 O6 Zn4 -175.9(3) . . . . ?
N8 Zn3 O6 Zn4 56.7(4) . . . . ?
O13 Cl2 O12 O34 104(4) . . . . ?
O11 Cl2 O12 O34 -119(4) . . . . ?
O14 Cl2 O12 O34 -16(4) . . . . ?
O33 Cl2 O12 O34 49(4) . . . . ?
O32 Cl2 O12 O34 146(4) . . . . ?
O34 Cl2 O13 O33 -98.4(16) . . . . ?
O11 Cl2 O13 O33 96.2(8) . . . . ?
O14 Cl2 O13 O33 -14.8(9) . . . . ?
O12 Cl2 O13 O33 -127.9(9) . . . . ?
O32 Cl2 O13 O33 169.5(11) . . . . ?
O34 Cl2 O13 O32 92.1(15) . . . . ?
O11 Cl2 O13 O32 -73.3(9) . . . . ?
O14 Cl2 O13 O32 175.7(8) . . . . ?
O12 Cl2 O13 O32 62.6(9) . . . . ?
O33 Cl2 O13 O32 -169.5(11) . . . . ?
O34 Cl2 O14 O33 127.2(14) . . . . ?
O13 Cl2 O14 O33 12.1(7) . . . . ?
O11 Cl2 O14 O33 -110.4(6) . . . . ?
O12 Cl2 O14 O33 134.7(8) . . . . ?
O32 Cl2 O14 O33 22(2) . . . . ?
O13 Cl2 O14 O34 -115.1(13) . . . . ?
O11 Cl2 O14 O34 122.4(13) . . . . ?
O12 Cl2 O14 O34 7.5(17) . . . . ?
O33 Cl2 O14 O34 -127.2(14) . . . . ?
O32 Cl2 O14 O34 -105(2) . . . . ?
O37 Cl6 O28 O36 -95.5(18) . . . . ?
O29 Cl6 O28 O36 -150.9(16) . . . . ?
O27 Cl6 O28 O36 80.9(15) . . . . ?
O30 Cl6 O28 O36 -37.1(17) . . . . ?
O35 Cl6 O28 O36 165(2) . . . . ?
O37 Cl6 O28 O35 99.3(19) . . . . ?
O29 Cl6 O28 O35 44.0(18) . . . . ?
O27 Cl6 O28 O35 -84.3(16) . . . . ?
O36 Cl6 O28 O35 -165(2) . . . . ?
O30 Cl6 O28 O35 157.8(17) . . . . ?
O28 Cl6 O29 O37 99.0(11) . . . . ?
O27 Cl6 O29 O37 -124.1(9) . . . . ?
O36 Cl6 O29 O37 63(3) . . . . ?
O30 Cl6 O29 O37 -18.8(10) . . . . ?
O35 Cl6 O29 O37 138.9(13) . . . . ?
O37 Cl6 O29 O35 -138.9(13) . . . . ?
O28 Cl6 O29 O35 -40.0(11) . . . . ?
O27 Cl6 O29 O35 96.9(8) . . . . ?
O36 Cl6 O29 O35 -76(3) . . . . ?
O30 Cl6 O29 O35 -157.8(9) . . . . ?
O28 Cl6 O30 O37 -103.8(9) . . . . ?
O29 Cl6 O30 O37 17.8(9) . . . . ?
O27 Cl6 O30 O37 125.5(8) . . . . ?
O36 Cl6 O30 O37 -128.2(12) . . . . ?
O35 Cl6 O30 O37 -47(4) . . . . ?
O37 Cl6 O30 O36 128.2(12) . . . . ?
O28 Cl6 O30 O36 24.3(12) . . . . ?
O29 Cl6 O30 O36 146.0(12) . . . . ?
O27 Cl6 O30 O36 -106.3(10) . . . . ?
O35 Cl6 O30 O36 81(4) . . . . ?
O33 O13 O32 Cl2 -20(2) . . . . ?
O34 Cl2 O32 O13 -111.3(14) . . . . ?
O11 Cl2 O32 O13 120.5(7) . . . . ?
O14 Cl2 O32 O13 -12(2) . . . . ?
O12 Cl2 O32 O13 -126.7(8) . . . . ?
O33 Cl2 O32 O13 7.9(8) . . . . ?
O32 O13 O33 Cl2 20(2) . . . . ?
O32 O13 O33 O14 34(3) . . . . ?
Cl2 O13 O33 O14 13.5(8) . . . . ?
O34 Cl2 O33 O13 107.3(14) . . . . ?
O11 Cl2 O33 O13 -106.6(6) . . . . ?
O14 Cl2 O33 O13 164.9(9) . . . . ?
O12 Cl2 O33 O13 85.8(12) . . . . ?
O32 Cl2 O33 O13 -8.0(8) . . . . ?
O34 Cl2 O33 O14 -57.5(14) . . . . ?
O13 Cl2 O33 O14 -164.9(9) . . . . ?
O11 Cl2 O33 O14 88.5(7) . . . . ?
O12 Cl2 O33 O14 -79.0(11) . . . . ?
O32 Cl2 O33 O14 -172.9(7) . . . . ?
Cl2 O14 O33 O13 -13.8(8) . . . . ?
O34 O14 O33 O13 20.7(13) . . . . ?
O34 O14 O33 Cl2 34.5(9) . . . . ?
Cl2 O12 O34 O14 37(7) . . . . ?
O13 Cl2 O34 O12 -90(4) . . . . ?
O11 Cl2 O34 O12 74(4) . . . . ?
O14 Cl2 O34 O12 163(4) . . . . ?
O33 Cl2 O34 O12 -144(3) . . . . ?
O32 Cl2 O34 O12 -37(4) . . . . ?
O13 Cl2 O34 O14 106.7(10) . . . . ?
O11 Cl2 O34 O14 -88.9(11) . . . . ?
O12 Cl2 O34 O14 -163(4) . . . . ?
O33 Cl2 O34 O14 52.8(10) . . . . ?
O32 Cl2 O34 O14 160.2(6) . . . . ?
Cl2 O14 O34 O12 -43(9) . . . . ?
O33 O14 O34 O12 -86(9) . . . . ?
O33 O14 O34 Cl2 -42.8(10) . . . . ?
O36 O28 O35 Cl6 -22(3) . . . . ?
O36 O28 O35 O29 -54(4) . . . . ?
Cl6 O28 O35 O29 -32.4(8) . . . . ?
O37 Cl6 O35 O28 -105.1(13) . . . . ?
O29 Cl6 O35 O28 -137.5(13) . . . . ?
O27 Cl6 O35 O28 121.3(8) . . . . ?
O36 Cl6 O35 O28 9.9(15) . . . . ?
O30 Cl6 O35 O28 -66(4) . . . . ?
O37 Cl6 O35 O29 32.4(9) . . . . ?
O28 Cl6 O35 O29 137.5(13) . . . . ?
O27 Cl6 O35 O29 -101.2(9) . . . . ?
O36 Cl6 O35 O29 147.4(11) . . . . ?
O30 Cl6 O35 O29 71(4) . . . . ?
O37 O29 O35 O28 -4(2) . . . . ?
Cl6 O29 O35 O28 33.4(12) . . . . ?
O37 O29 O35 Cl6 -37.3(11) . . . . ?
O35 O28 O36 Cl6 21(3) . . . . ?
Cl6 O28 O36 O30 29.6(11) . . . . ?
O35 O28 O36 O30 50(4) . . . . ?
O37 Cl6 O36 O28 101.1(16) . . . . ?
O29 Cl6 O36 O28 54(3) . . . . ?
O27 Cl6 O36 O28 -118.8(13) . . . . ?
O30 Cl6 O36 O28 143.9(16) . . . . ?
O35 Cl6 O36 O28 -13.0(19) . . . . ?
O37 Cl6 O36 O30 -42.8(11) . . . . ?
O28 Cl6 O36 O30 -143.9(16) . . . . ?
O29 Cl6 O36 O30 -90(2) . . . . ?
O27 Cl6 O36 O30 97.3(7) . . . . ?
O35 Cl6 O36 O30 -156.9(13) . . . . ?
O37 O30 O36 O28 7(2) . . . . ?
Cl6 O30 O36 O28 -33.6(14) . . . . ?
O37 O30 O36 Cl6 41.0(9) . . . . ?
Cl6 O29 O37 O30 29.1(15) . . . . ?
O35 O29 O37 O30 65(2) . . . . ?
O35 O29 O37 Cl6 36.4(13) . . . . ?
Cl6 O30 O37 O29 -28.9(15) . . . . ?
O36 O30 O37 O29 -67.2(18) . . . . ?
O36 O30 O37 Cl6 -38.2(8) . . . . ?
O28 Cl6 O37 O29 -104.5(10) . . . . ?
O27 Cl6 O37 O29 79.2(13) . . . . ?
O36 Cl6 O37 O29 -148.9(15) . . . . ?
O30 Cl6 O37 O29 157.2(12) . . . . ?
O35 Cl6 O37 O29 -40.3(13) . . . . ?
O28 Cl6 O37 O30 98.3(9) . . . . ?
O29 Cl6 O37 O30 -157.2(12) . . . . ?
O27 Cl6 O37 O30 -77.9(11) . . . . ?
O36 Cl6 O37 O30 53.9(15) . . . . ?
O35 Cl6 O37 O30 162.5(10) . . . . ?
C7 O1 C1 C2 160.2(4) . . . . ?
C7 O1 C1 C6 -21.8(6) . . . . ?
O1 C1 C2 C3 175.0(4) . . . . ?
C6 C1 C2 C3 -3.1(6) . . . . ?
O1 C1 C2 N1 -4.7(5) . . . . ?
C6 C1 C2 N1 177.1(4) . . . . ?
C15 N1 C2 C3 -11.8(5) . . . . ?
C25 N1 C2 C3 110.9(4) . . . . ?
Zn1 N1 C2 C3 -128.0(4) . . . . ?
C15 N1 C2 C1 167.9(4) . . . . ?
C25 N1 C2 C1 -69.4(4) . . . . ?
Zn1 N1 C2 C1 51.7(4) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
N1 C2 C3 C4 -179.0(4) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C4 C5 C6 C1 -0.1(9) . . . . ?
O1 C1 C6 C5 -175.5(5) . . . . ?
C2 C1 C6 C5 2.5(7) . . . . ?
C1 O1 C7 C8 -163.8(4) . . . . ?
C9 O2 C8 C7 -169.1(3) . . . . ?
O1 C7 C8 O2 -77.9(4) . . . . ?
C8 O2 C9 C14 -18.4(6) . . . . ?
C8 O2 C9 C10 161.3(4) . . . . ?
O2 C9 C10 C11 179.1(4) . . . . ?
C14 C9 C10 C11 -1.2(6) . . . . ?
O2 C9 C10 N2 -5.1(5) . . . . ?
C14 C9 C10 N2 174.6(4) . . . . ?
C45 N2 C10 C11 -22.7(5) . . . . ?
C35 N2 C10 C11 100.4(5) . . . . ?
Zn2 N2 C10 C11 -142.5(4) . . . . ?
C45 N2 C10 C9 161.7(3) . . . . ?
C35 N2 C10 C9 -75.2(4) . . . . ?
Zn2 N2 C10 C9 41.8(4) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
N2 C10 C11 C12 -175.4(4) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C11 C12 C13 C14 -0.9(8) . . . . ?
O2 C9 C14 C13 -179.0(4) . . . . ?
C10 C9 C14 C13 1.3(6) . . . . ?
C12 C13 C14 C9 -0.3(7) . . . . ?
C2 N1 C15 C16 -160.4(3) . . . . ?
C25 N1 C15 C16 77.2(4) . . . . ?
Zn1 N1 C15 C16 -38.4(4) . . . . ?
C23 N3 C16 C17 -1.8(6) . . . . ?
Zn1 N3 C16 C17 168.1(3) . . . . ?
C23 N3 C16 C15 172.5(3) . . . . ?
Zn1 N3 C16 C15 -17.6(4) . . . . ?
N1 C15 C16 N3 40.5(5) . . . . ?
N1 C15 C16 C17 -145.0(4) . . . . ?
N3 C16 C17 C18 1.0(7) . . . . ?
C15 C16 C17 C18 -173.2(4) . . . . ?
C16 C17 C18 C24 1.0(7) . . . . ?
C24 C19 C20 C21 0.2(8) . . . . ?
C19 C20 C21 C22 -0.9(7) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C16 N3 C23 C22 -178.8(4) . . . . ?
Zn1 N3 C23 C22 13.5(5) . . . . ?
C16 N3 C23 C24 0.6(6) . . . . ?
Zn1 N3 C23 C24 -167.1(3) . . . . ?
C21 C22 C23 N3 179.7(4) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C17 C18 C24 C23 -2.2(7) . . . . ?
C17 C18 C24 C19 179.6(5) . . . . ?
N3 C23 C24 C18 1.4(6) . . . . ?
C22 C23 C24 C18 -179.2(4) . . . . ?
N3 C23 C24 C19 179.7(4) . . . . ?
C22 C23 C24 C19 -0.9(6) . . . . ?
C20 C19 C24 C18 178.9(5) . . . . ?
C20 C19 C24 C23 0.6(7) . . . . ?
C2 N1 C25 C26 132.5(4) . . . . ?
C15 N1 C25 C26 -103.9(4) . . . . ?
Zn1 N1 C25 C26 8.5(4) . . . . ?
C33 N4 C26 C27 1.3(6) . . . . ?
Zn1 N4 C26 C27 -174.8(3) . . . . ?
C33 N4 C26 C25 -176.4(4) . . . . ?
Zn1 N4 C26 C25 7.5(5) . . . . ?
N1 C25 C26 N4 -11.3(6) . . . . ?
N1 C25 C26 C27 170.9(4) . . . . ?
N4 C26 C27 C28 -1.7(6) . . . . ?
C25 C26 C27 C28 176.0(4) . . . . ?
C26 C27 C28 C34 0.8(6) . . . . ?
C34 C29 C30 C31 1.1(6) . . . . ?
C29 C30 C31 C32 -1.5(7) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C26 N4 C33 C32 179.4(4) . . . . ?
Zn1 N4 C33 C32 -5.2(5) . . . . ?
C26 N4 C33 C34 0.0(5) . . . . ?
Zn1 N4 C33 C34 175.4(3) . . . . ?
C31 C32 C33 N4 -178.1(4) . . . . ?
C31 C32 C33 C34 1.3(6) . . . . ?
C27 C28 C34 C33 0.4(6) . . . . ?
C27 C28 C34 C29 -178.0(4) . . . . ?
N4 C33 C34 C28 -0.9(6) . . . . ?
C32 C33 C34 C28 179.8(4) . . . . ?
N4 C33 C34 C29 177.6(4) . . . . ?
C32 C33 C34 C29 -1.7(6) . . . . ?
C30 C29 C34 C28 179.0(4) . . . . ?
C30 C29 C34 C33 0.5(6) . . . . ?
C10 N2 C35 C36 140.0(4) . . . . ?
C45 N2 C35 C36 -95.4(4) . . . . ?
Zn2 N2 C35 C36 18.9(4) . . . . ?
C43 N5 C36 C37 1.3(6) . . . . ?
Zn2 N5 C36 C37 -166.8(3) . . . . ?
C43 N5 C36 C35 -174.4(4) . . . . ?
Zn2 N5 C36 C35 17.4(4) . . . . ?
N2 C35 C36 N5 -25.6(5) . . . . ?
N2 C35 C36 C37 158.5(4) . . . . ?
N5 C36 C37 C38 0.4(7) . . . . ?
C35 C36 C37 C38 176.2(4) . . . . ?
C36 C37 C38 C44 -2.6(7) . . . . ?
C44 C39 C40 C41 1.3(8) . . . . ?
C39 C40 C41 C42 1.4(8) . . . . ?
C40 C41 C42 C43 -3.4(8) . . . . ?
C36 N5 C43 C42 178.2(4) . . . . ?
Zn2 N5 C43 C42 -15.4(5) . . . . ?
C36 N5 C43 C44 -0.9(6) . . . . ?
Zn2 N5 C43 C44 165.5(3) . . . . ?
C41 C42 C43 N5 -176.5(4) . . . . ?
C41 C42 C43 C44 2.6(7) . . . . ?
C37 C38 C44 C43 3.0(7) . . . . ?
C37 C38 C44 C39 -177.5(5) . . . . ?
N5 C43 C44 C38 -1.2(6) . . . . ?
C42 C43 C44 C38 179.7(4) . . . . ?
N5 C43 C44 C39 179.2(4) . . . . ?
C42 C43 C44 C39 0.1(7) . . . . ?
C40 C39 C44 C38 178.4(5) . . . . ?
C40 C39 C44 C43 -2.1(8) . . . . ?
C10 N2 C45 C46 -157.2(3) . . . . ?
C35 N2 C45 C46 80.1(4) . . . . ?
Zn2 N2 C45 C46 -33.9(4) . . . . ?
C53 N6 C46 C47 -1.4(6) . . . . ?
Zn2 N6 C46 C47 159.8(4) . . . . ?
C53 N6 C46 C45 175.5(4) . . . . ?
Zn2 N6 C46 C45 -23.3(5) . . . . ?
N2 C45 C46 N6 40.5(5) . . . . ?
N2 C45 C46 C47 -142.5(4) . . . . ?
N6 C46 C47 C48 -1.5(7) . . . . ?
C45 C46 C47 C48 -178.2(4) . . . . ?
C46 C47 C48 C54 2.0(8) . . . . ?
C54 C49 C50 C51 -1.0(8) . . . . ?
C49 C50 C51 C52 -0.9(8) . . . . ?
C50 C51 C52 C53 1.7(8) . . . . ?
C46 N6 C53 C54 3.7(6) . . . . ?
Zn2 N6 C53 C54 -153.9(3) . . . . ?
C46 N6 C53 C52 -177.8(4) . . . . ?
Zn2 N6 C53 C52 24.6(5) . . . . ?
C51 C52 C53 N6 -179.2(4) . . . . ?
C51 C52 C53 C54 -0.7(7) . . . . ?
C47 C48 C54 C53 0.3(7) . . . . ?
C47 C48 C54 C49 179.7(5) . . . . ?
N6 C53 C54 C48 -3.2(6) . . . . ?
C52 C53 C54 C48 178.3(4) . . . . ?
N6 C53 C54 C49 177.4(4) . . . . ?
C52 C53 C54 C49 -1.1(6) . . . . ?
C50 C49 C54 C48 -177.5(5) . . . . ?
C50 C49 C54 C53 1.9(7) . . . . ?
C63 O4 C57 C62 19.5(6) . . . . ?
C63 O4 C57 C58 -161.7(4) . . . . ?
O4 C57 C58 C59 -177.3(5) . . . . ?
C62 C57 C58 C59 1.6(7) . . . . ?
O4 C57 C58 N8 4.7(6) . . . . ?
C62 C57 C58 N8 -176.5(4) . . . . ?
C81 N8 C58 C59 13.0(7) . . . . ?
C71 N8 C58 C59 -109.9(5) . . . . ?
Zn3 N8 C58 C59 131.0(5) . . . . ?
C81 N8 C58 C57 -169.0(4) . . . . ?
C71 N8 C58 C57 68.1(5) . . . . ?
Zn3 N8 C58 C57 -51.0(5) . . . . ?
C57 C58 C59 C60 0.3(8) . . . . ?
N8 C58 C59 C60 178.2(5) . . . . ?
C58 C59 C60 C61 -2.1(9) . . . . ?
C59 C60 C61 C62 2.0(8) . . . . ?
C60 C61 C62 C57 0.0(7) . . . . ?
O4 C57 C62 C61 177.0(4) . . . . ?
C58 C57 C62 C61 -1.8(7) . . . . ?
C57 O4 C63 C64 169.5(4) . . . . ?
C65 O5 C64 C63 166.7(3) . . . . ?
O4 C63 C64 O5 73.0(4) . . . . ?
C64 O5 C65 C70 17.2(6) . . . . ?
C64 O5 C65 C66 -162.6(4) . . . . ?
O5 C65 C66 C67 -178.7(4) . . . . ?
C70 C65 C66 C67 1.5(6) . . . . ?
O5 C65 C66 N9 4.2(5) . . . . ?
C70 C65 C66 N9 -175.6(4) . . . . ?
C91 N9 C66 C67 15.3(5) . . . . ?
C101 N9 C66 C67 -107.0(4) . . . . ?
Zn4 N9 C66 C67 135.0(3) . . . . ?
C91 N9 C66 C65 -167.8(3) . . . . ?
C101 N9 C66 C65 70.0(4) . . . . ?
Zn4 N9 C66 C65 -48.1(4) . . . . ?
C65 C66 C67 C68 -0.6(6) . . . . ?
N9 C66 C67 C68 176.3(4) . . . . ?
C66 C67 C68 C69 -0.9(7) . . . . ?
C67 C68 C69 C70 1.5(7) . . . . ?
C68 C69 C70 C65 -0.6(7) . . . . ?
O5 C65 C70 C69 179.4(4) . . . . ?
C66 C65 C70 C69 -0.9(6) . . . . ?
C58 N8 C71 C72 -130.8(4) . . . . ?
C81 N8 C71 C72 105.8(4) . . . . ?
Zn3 N8 C71 C72 -4.8(5) . . . . ?
C79 N10 C72 C73 -1.3(6) . . . . ?
Zn3 N10 C72 C73 169.7(3) . . . . ?
C79 N10 C72 C71 177.3(4) . . . . ?
Zn3 N10 C72 C71 -11.6(5) . . . . ?
N8 C71 C72 N10 11.6(6) . . . . ?
N8 C71 C72 C73 -169.7(4) . . . . ?
N10 C72 C73 C74 0.6(7) . . . . ?
C71 C72 C73 C74 -178.1(5) . . . . ?
C72 C73 C74 C80 1.0(7) . . . . ?
C80 C75 C76 C77 -0.2(8) . . . . ?
C75 C76 C77 C78 -0.8(8) . . . . ?
C76 C77 C78 C79 1.1(7) . . . . ?
C72 N10 C79 C78 -178.3(4) . . . . ?
Zn3 N10 C79 C78 12.2(5) . . . . ?
C72 N10 C79 C80 0.6(6) . . . . ?
Zn3 N10 C79 C80 -168.9(3) . . . . ?
C77 C78 C79 N10 178.3(4) . . . . ?
C77 C78 C79 C80 -0.6(6) . . . . ?
C73 C74 C80 C75 178.5(5) . . . . ?
C73 C74 C80 C79 -1.6(7) . . . . ?
C76 C75 C80 C74 -179.4(5) . . . . ?
C76 C75 C80 C79 0.7(7) . . . . ?
N10 C79 C80 C74 0.9(6) . . . . ?
C78 C79 C80 C74 179.8(4) . . . . ?
N10 C79 C80 C75 -179.2(4) . . . . ?
C78 C79 C80 C75 -0.3(6) . . . . ?
C58 N8 C81 C82 157.0(4) . . . . ?
C71 N8 C81 C82 -80.4(5) . . . . ?
Zn3 N8 C81 C82 31.2(5) . . . . ?
C89 N11 C82 C83 0.2(7) . . . . ?
Zn3 N11 C82 C83 -176.1(4) . . . . ?
C89 N11 C82 C81 -172.0(4) . . . . ?
Zn3 N11 C82 C81 11.6(5) . . . . ?
N8 C81 C82 N11 -31.1(7) . . . . ?
N8 C81 C82 C83 156.5(5) . . . . ?
N11 C82 C83 C84 -0.8(8) . . . . ?
C81 C82 C83 C84 171.3(5) . . . . ?
C82 C83 C84 C90 0.7(8) . . . . ?
C90 C85 C86 C87 -2.0(9) . . . . ?
C85 C86 C87 C88 2.1(9) . . . . ?
C86 C87 C88 C89 -0.5(8) . . . . ?
C82 N11 C89 C88 179.9(4) . . . . ?
Zn3 N11 C89 C88 -4.4(6) . . . . ?
C82 N11 C89 C90 0.5(6) . . . . ?
Zn3 N11 C89 C90 176.1(3) . . . . ?
C87 C88 C89 N11 179.4(5) . . . . ?
C87 C88 C89 C90 -1.1(7) . . . . ?
N11 C89 C90 C85 -179.3(4) . . . . ?
C88 C89 C90 C85 1.2(6) . . . . ?
N11 C89 C90 C84 -0.6(6) . . . . ?
C88 C89 C90 C84 180.0(4) . . . . ?
C86 C85 C90 C89 0.3(7) . . . . ?
C86 C85 C90 C84 -178.3(5) . . . . ?
C83 C84 C90 C89 0.0(7) . . . . ?
C83 C84 C90 C85 178.7(5) . . . . ?
C66 N9 C91 C92 165.8(3) . . . . ?
C101 N9 C91 C92 -72.0(4) . . . . ?
Zn4 N9 C91 C92 38.2(4) . . . . ?
C99 N12 C92 C93 -2.2(6) . . . . ?
Zn4 N12 C92 C93 -164.0(3) . . . . ?
C99 N12 C92 C91 179.2(4) . . . . ?
Zn4 N12 C92 C91 17.4(4) . . . . ?
N9 C91 C92 N12 -39.5(5) . . . . ?
N9 C91 C92 C93 141.8(4) . . . . ?
N12 C92 C93 C94 3.9(7) . . . . ?
C91 C92 C93 C94 -177.5(4) . . . . ?
C92 C93 C94 C100 -1.5(7) . . . . ?
C100 C95 C96 C97 -2.3(7) . . . . ?
C95 C96 C97 C98 3.1(7) . . . . ?
C96 C97 C98 C99 0.7(7) . . . . ?
C92 N12 C99 C100 -1.8(6) . . . . ?
Zn4 N12 C99 C100 157.2(3) . . . . ?
C92 N12 C99 C98 178.1(4) . . . . ?
Zn4 N12 C99 C98 -23.0(5) . . . . ?
C97 C98 C99 N12 174.9(4) . . . . ?
C97 C98 C99 C100 -5.2(6) . . . . ?
N12 C99 C100 C95 -174.1(4) . . . . ?
C98 C99 C100 C95 6.0(6) . . . . ?
N12 C99 C100 C94 3.9(6) . . . . ?
C98 C99 C100 C94 -176.0(4) . . . . ?
C96 C95 C100 C99 -2.2(7) . . . . ?
C96 C95 C100 C94 179.8(4) . . . . ?
C93 C94 C100 C99 -2.1(6) . . . . ?
C93 C94 C100 C95 175.8(4) . . . . ?
C66 N9 C101 C102 -130.6(4) . . . . ?
C91 N9 C101 C102 106.3(4) . . . . ?
Zn4 N9 C101 C102 -4.1(4) . . . . ?
C109 N13 C102 C103 1.9(6) . . . . ?
Zn4 N13 C102 C103 170.5(4) . . . . ?
C109 N13 C102 C101 -178.1(4) . . . . ?
Zn4 N13 C102 C101 -9.4(5) . . . . ?
N9 C101 C102 N13 9.6(6) . . . . ?
N9 C101 C102 C103 -170.3(4) . . . . ?
N13 C102 C103 C104 -2.4(8) . . . . ?
C101 C102 C103 C104 177.6(5) . . . . ?
C102 C103 C104 C110 1.1(9) . . . . ?
C110 C105 C106 C107 1.2(8) . . . . ?
C105 C106 C107 C108 -0.9(8) . . . . ?
C106 C107 C108 C109 -0.5(7) . . . . ?
C102 N13 C109 C110 -0.1(6) . . . . ?
Zn4 N13 C109 C110 -166.5(3) . . . . ?
C102 N13 C109 C108 179.8(4) . . . . ?
Zn4 N13 C109 C108 13.4(5) . . . . ?
C107 C108 C109 N13 -178.2(4) . . . . ?
C107 C108 C109 C110 1.7(6) . . . . ?
C103 C104 C110 C109 0.6(8) . . . . ?
C103 C104 C110 C105 -179.1(6) . . . . ?
N13 C109 C110 C104 -1.1(7) . . . . ?
C108 C109 C110 C104 178.9(4) . . . . ?
N13 C109 C110 C105 178.5(4) . . . . ?
C108 C109 C110 C105 -1.4(7) . . . . ?
C106 C105 C110 C104 179.6(5) . . . . ?
C106 C105 C110 C109 -0.1(8) . . . . ?
C125 O31 C123 C124 176.3(7) . . . . ?
C123 O31 C125 C126 174.1(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H2 O7 . . 4_566 2.954(5) 0.86(7) 2.22(7) 143(5) no
O6 H2 O13 . . 4_566 2.672(10) 0.86(7) 2.34(6) 103(5) no
O6 H2 O32 . . 4_566 2.927(9) 0.86(7) 2.27(6) 133(5) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_6-MeOEGTQ-Zn(ClO4)2-5eq-160918
_database_code_depnum_ccdc_archive 'CCDC 1880583'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C50 H53 Cl3 N6 O19 Zn2'
_chemical_formula_moiety         'C50 H53 Cl3 N6 O19 Zn2'
_chemical_formula_weight         1279.12
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.244(3)
_cell_length_b                   14.742(3)
_cell_length_c                   17.352(3)
_cell_angle_alpha                91.076(3)
_cell_angle_beta                 96.137(2)
_cell_angle_gamma                105.435(3)
_cell_volume                     3242.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9002
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1316.00
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  0.830

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            25309
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14133
_reflns_number_gt                12025
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1399
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         14133
_refine_ls_number_parameters     729
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0788P)²+2.5774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Zn1 Zn 0.80553(2) 0.23177(2) 0.64779(2) 0.03176(9) Uani 1 1 d . . . . .
Zn2 Zn 0.87873(2) 0.23038(2) 0.85074(2) 0.03080(9) Uani 1 1 d . . . . .
Cl1 Cl 0.98477(6) 0.01687(5) 0.78166(4) 0.03722(15) Uani 1 1 d . . . . .
Cl2 Cl 1.17400(6) 0.50991(5) 0.65117(5) 0.04711(18) Uani 1 1 d . . . . .
Cl3 Cl 0.49978(7) -0.15398(6) 0.91379(5) 0.0548(2) Uani 1 1 d . . . . .
O1 O 0.74292(16) 0.35412(14) 0.71809(12) 0.0395(4) Uani 1 1 d . . . . .
O2 O 0.67820(15) 0.20552(15) 0.82267(12) 0.0392(4) Uani 1 1 d . . . . .
O3 O 0.83130(18) -0.19208(15) 0.47027(13) 0.0462(5) Uani 1 1 d . . . . .
O4 O 0.34279(18) -0.13457(18) 0.63657(17) 0.0613(7) Uani 1 1 d . . . . .
O5 O 1.42961(17) 0.39354(18) 0.88503(14) 0.0519(6) Uani 1 1 d . . . . .
O6 O 1.0195(2) 0.72180(14) 0.85117(13) 0.0470(5) Uani 1 1 d . . . . .
O7 O 0.88341(16) 0.21752(15) 0.74233(11) 0.0335(4) Uani 1 1 d . . . . .
O8 O 1.05377(19) 0.01917(17) 0.85155(13) 0.0498(5) Uani 1 1 d . . . . .
O9 O 0.88133(18) 0.01520(17) 0.80082(14) 0.0512(6) Uani 1 1 d . . . . .
O10 O 1.02388(17) 0.10059(15) 0.73996(12) 0.0428(5) Uani 1 1 d . . . . .
O11 O 0.9792(2) -0.06448(17) 0.73374(14) 0.0599(7) Uani 1 1 d . . . . .
O12 O 1.1308(3) 0.58883(19) 0.65318(16) 0.0707(8) Uani 1 1 d . . . . .
O13 O 1.1657(2) 0.47927(19) 0.56985(16) 0.0673(7) Uani 1 1 d . . . . .
O14 O 1.2789(3) 0.5327(3) 0.6832(3) 0.1361(19) Uani 1 1 d . . . . .
O15 O 1.1111(2) 0.43388(16) 0.69038(13) 0.0529(6) Uani 1 1 d . . . . .
O16 O 0.5522(4) -0.1261(3) 0.99068(19) 0.1126(15) Uani 1 1 d . . . . .
O17 O 0.4590(4) -0.0823(3) 0.8865(3) 0.147(2) Uani 1 1 d . . . . .
O18 O 0.4202(3) -0.2385(2) 0.9135(3) 0.1225(17) Uani 1 1 d . . . . .
O19 O 0.5749(3) -0.1650(3) 0.8672(2) 0.1172(16) Uani 1 1 d . . . . .
N1 N 0.82393(17) 0.34847(16) 0.57955(13) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.80344(18) 0.15141(16) 0.93748(13) 0.0337(5) Uani 1 1 d . . . . .
N3 N 0.87224(17) 0.18056(17) 0.55491(12) 0.0326(5) Uani 1 1 d . . . . .
N4 N 0.65566(17) 0.18936(16) 0.59652(13) 0.0327(5) Uani 1 1 d . . . . .
N5 N 1.01412(18) 0.20664(15) 0.91202(12) 0.0313(4) Uani 1 1 d . . . . .
N6 N 0.86941(17) 0.34511(16) 0.91270(12) 0.0307(4) Uani 1 1 d . . . . .
C1 C 0.8486(3) 0.4392(2) 0.62644(18) 0.0423(7) Uani 1 1 d . . . . .
H1A H 0.854477 0.491847 0.591162 0.051 Uiso 1 1 calc R U . . .
H1B H 0.917381 0.448769 0.658526 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7650(3) 0.4400(2) 0.67824(19) 0.0453(7) Uani 1 1 d . . . . .
H2A H 0.789827 0.494477 0.716189 0.054 Uiso 1 1 calc R U . . .
H2B H 0.700253 0.445797 0.646916 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6662(2) 0.3535(2) 0.77094(18) 0.0419(6) Uani 1 1 d . . . . .
H3A H 0.615452 0.387415 0.748764 0.050 Uiso 1 1 calc R U . . .
H3B H 0.702067 0.386799 0.820540 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6082(2) 0.2550(2) 0.78584(18) 0.0436(7) Uani 1 1 d . . . . .
H4A H 0.552626 0.256325 0.819426 0.052 Uiso 1 1 calc R U . . .
H4B H 0.573503 0.221367 0.736084 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6242(2) 0.1349(2) 0.8699(2) 0.0482(8) Uani 1 1 d . . . . .
H5A H 0.564951 0.089820 0.837953 0.058 Uiso 1 1 calc R U . . .
H5B H 0.594989 0.164322 0.910944 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7006(2) 0.0839(2) 0.90625(18) 0.0439(7) Uani 1 1 d . . . . .
H6A H 0.669510 0.046548 0.948897 0.053 Uiso 1 1 calc R U . . .
H6B H 0.713027 0.039792 0.866930 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9146(2) 0.3475(2) 0.53612(17) 0.0373(6) Uani 1 1 d . . . . .
H7A H 0.981481 0.372109 0.570519 0.045 Uiso 1 1 calc R U . . .
H7B H 0.915206 0.388653 0.491668 0.045 Uiso 1 1 calc R U . . .
C8 C 0.9060(2) 0.2489(2) 0.50728(15) 0.0340(6) Uani 1 1 d . . . . .
C9 C 0.9345(2) 0.2310(2) 0.43407(17) 0.0394(6) Uani 1 1 d . . . . .
H9 H 0.959726 0.281583 0.401870 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9257(2) 0.1407(2) 0.40949(16) 0.0401(6) Uani 1 1 d . . . . .
H10 H 0.943512 0.127997 0.359577 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8788(2) -0.0289(2) 0.43489(16) 0.0365(6) Uani 1 1 d . . . . .
H11 H 0.894256 -0.044550 0.384914 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8455(2) -0.0981(2) 0.48527(17) 0.0366(6) Uani 1 1 d . . . . .
C13 C 0.8245(2) -0.0751(2) 0.56050(17) 0.0388(6) Uani 1 1 d . . . . .
H13 H 0.803961 -0.123793 0.595388 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8334(2) 0.0160(2) 0.58350(16) 0.0347(6) Uani 1 1 d . . . . .
H14 H 0.818397 0.030409 0.633911 0.042 Uiso 1 1 calc R U . . .
C15 C 0.86509(19) 0.08907(19) 0.53221(15) 0.0314(5) Uani 1 1 d . . . . .
C16 C 0.8900(2) 0.0661(2) 0.45812(15) 0.0330(5) Uani 1 1 d . . . . .
C17 C 0.8531(3) -0.2206(3) 0.3958(2) 0.0517(8) Uani 1 1 d . . . . .
H17A H 0.924934 -0.186180 0.387277 0.062 Uiso 1 1 calc R U . . .
H17B H 0.802692 -0.206731 0.355307 0.062 Uiso 1 1 calc R U . . .
H17C H 0.846659 -0.288419 0.394049 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7251(2) 0.3312(2) 0.52546(17) 0.0404(6) Uani 1 1 d . . . . .
H18A H 0.741888 0.322273 0.472078 0.049 Uiso 1 1 calc R U . . .
H18B H 0.698983 0.388155 0.527024 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6374(2) 0.2471(2) 0.54230(16) 0.0359(6) Uani 1 1 d . . . . .
C20 C 0.5391(2) 0.2315(2) 0.49708(18) 0.0439(7) Uani 1 1 d . . . . .
H20 H 0.527527 0.275049 0.459740 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4607(2) 0.1531(2) 0.5075(2) 0.0489(8) Uani 1 1 d . . . . .
H21 H 0.394261 0.141538 0.476865 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4008(2) 0.0054(2) 0.5758(2) 0.0490(8) Uani 1 1 d . . . . .
H22 H 0.333949 -0.009617 0.545366 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4216(2) -0.0544(2) 0.6310(2) 0.0479(7) Uani 1 1 d . . . . .
C24 C 0.5203(2) -0.0331(2) 0.67693(19) 0.0436(7) Uani 1 1 d . . . . .
H24 H 0.533958 -0.074360 0.715635 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5966(2) 0.0477(2) 0.66546(17) 0.0377(6) Uani 1 1 d . . . . .
H25 H 0.662967 0.061819 0.696490 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5780(2) 0.1096(2) 0.60861(16) 0.0347(6) Uani 1 1 d . . . . .
C27 C 0.4778(2) 0.0890(2) 0.56360(19) 0.0415(6) Uani 1 1 d . . . . .
C28 C 0.3602(3) -0.1992(3) 0.6937(2) 0.0650(10) Uani 1 1 d . . . . .
H28A H 0.370651 -0.168325 0.745537 0.078 Uiso 1 1 calc R U . . .
H28B H 0.422980 -0.219304 0.684759 0.078 Uiso 1 1 calc R U . . .
H28C H 0.298785 -0.254351 0.689905 0.078 Uiso 1 1 calc R U . . .
C29 C 0.8757(2) 0.0972(2) 0.97062(17) 0.0381(6) Uani 1 1 d . . . . .
H29A H 0.860972 0.036566 0.940420 0.046 Uiso 1 1 calc R U . . .
H29B H 0.862067 0.083065 1.024702 0.046 Uiso 1 1 calc R U . . .
C30 C 0.9896(2) 0.14956(19) 0.97001(15) 0.0337(6) Uani 1 1 d . . . . .
C31 C 1.0666(3) 0.1323(2) 1.02584(16) 0.0402(6) Uani 1 1 d . . . . .
H31 H 1.046452 0.091615 1.066607 0.048 Uiso 1 1 calc R U . . .
C32 C 1.1701(3) 0.1744(2) 1.02084(17) 0.0420(7) Uani 1 1 d . . . . .
H32 H 1.222741 0.162951 1.058092 0.050 Uiso 1 1 calc R U . . .
C33 C 1.3054(2) 0.2836(2) 0.95465(17) 0.0407(6) Uani 1 1 d . . . . .
H33 H 1.359719 0.275255 0.991989 0.049 Uiso 1 1 calc R U . . .
C34 C 1.3300(2) 0.3424(2) 0.89543(18) 0.0411(6) Uani 1 1 d . . . . .
C35 C 1.2495(2) 0.3542(2) 0.83928(17) 0.0412(6) Uani 1 1 d . . . . .
H35 H 1.267668 0.394276 0.797780 0.049 Uiso 1 1 calc R U . . .
C36 C 1.1458(2) 0.30887(19) 0.84375(16) 0.0351(6) Uani 1 1 d . . . . .
H36 H 1.092640 0.317236 0.805393 0.042 Uiso 1 1 calc R U . . .
C37 C 1.1179(2) 0.24952(18) 0.90563(15) 0.0316(5) Uani 1 1 d . . . . .
C38 C 1.1997(2) 0.2354(2) 0.96025(16) 0.0358(6) Uani 1 1 d . . . . .
C39 C 1.5125(3) 0.3875(3) 0.9435(2) 0.0562(9) Uani 1 1 d . . . . .
H39A H 1.518833 0.322817 0.943602 0.067 Uiso 1 1 calc R U . . .
H39B H 1.495969 0.405317 0.994414 0.067 Uiso 1 1 calc R U . . .
H39C H 1.579149 0.430380 0.932368 0.067 Uiso 1 1 calc R U . . .
C40 C 0.7909(2) 0.2210(2) 0.99660(16) 0.0380(6) Uani 1 1 d . . . . .
H40A H 0.836645 0.217332 1.044770 0.046 Uiso 1 1 calc R U . . .
H40B H 0.716995 0.202507 1.008733 0.046 Uiso 1 1 calc R U . . .
C41 C 0.8168(2) 0.3220(2) 0.97351(15) 0.0329(5) Uani 1 1 d . . . . .
C42 C 0.7905(2) 0.3899(2) 1.01977(17) 0.0386(6) Uani 1 1 d . . . . .
H42 H 0.750512 0.371178 1.061845 0.046 Uiso 1 1 calc R U . . .
C43 C 0.8228(2) 0.4828(2) 1.00388(17) 0.0391(6) Uani 1 1 d . . . . .
H43 H 0.804495 0.528812 1.034553 0.047 Uiso 1 1 calc R U . . .
C44 C 0.9229(2) 0.6051(2) 0.92366(17) 0.0379(6) Uani 1 1 d . . . . .
H44 H 0.908509 0.653645 0.953873 0.045 Uiso 1 1 calc R U . . .
C45 C 0.9819(2) 0.62804(19) 0.86300(17) 0.0378(6) Uani 1 1 d . . . . .
C46 C 1.0018(2) 0.5565(2) 0.81641(16) 0.0376(6) Uani 1 1 d . . . . .
H46 H 1.041692 0.572352 0.773903 0.045 Uiso 1 1 calc R U . . .
C47 C 0.9630(2) 0.4640(2) 0.83298(16) 0.0355(6) Uani 1 1 d . . . . .
H47 H 0.975940 0.416014 0.801311 0.043 Uiso 1 1 calc R U . . .
C48 C 0.9047(2) 0.43905(18) 0.89584(15) 0.0309(5) Uani 1 1 d . . . . .
C49 C 0.8837(2) 0.5109(2) 0.94148(16) 0.0335(5) Uani 1 1 d . . . . .
C50 C 1.0835(4) 0.7483(2) 0.7899(2) 0.0612(10) Uani 1 1 d . . . . .
H50A H 1.044080 0.719189 0.740563 0.073 Uiso 1 1 calc R U . . .
H50B H 1.147519 0.726944 0.799919 0.073 Uiso 1 1 calc R U . . .
H50C H 1.102985 0.817020 0.787009 0.073 Uiso 1 1 calc R U . . .
H8 H 0.913(3) 0.190(3) 0.736(2) 0.049(12) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Zn1 O7 1.888(2) . ?
Zn1 N4 2.016(2) . ?
Zn1 N1 2.082(2) . ?
Zn1 N3 2.136(2) . ?
Zn2 O7 1.897(2) . ?
Zn2 N6 2.026(2) . ?
Zn2 N2 2.094(2) . ?
Zn2 N5 2.100(2) . ?
Cl1 O11 1.427(2) . ?
Cl1 O8 1.432(2) . ?
Cl1 O9 1.438(2) . ?
Cl1 O10 1.445(2) . ?
Cl2 O14 1.390(3) . ?
Cl2 O12 1.428(3) . ?
Cl2 O15 1.437(2) . ?
Cl2 O13 1.457(3) . ?
Cl3 O17 1.379(4) . ?
Cl3 O19 1.387(3) . ?
Cl3 O18 1.400(3) . ?
Cl3 O16 1.436(4) . ?
O1 C2 1.430(4) . ?
O1 C3 1.438(3) . ?
O2 C5 1.424(3) . ?
O2 C4 1.432(4) . ?
O3 C12 1.364(4) . ?
O3 C17 1.432(4) . ?
O4 C23 1.365(4) . ?
O4 C28 1.431(5) . ?
O5 C34 1.367(4) . ?
O5 C39 1.434(4) . ?
O6 C45 1.366(3) . ?
O6 C50 1.427(4) . ?
O7 H8 0.65(4) . ?
N1 C18 1.487(4) . ?
N1 C7 1.488(3) . ?
N1 C1 1.492(4) . ?
N2 C29 1.480(4) . ?
N2 C40 1.490(4) . ?
N2 C6 1.497(4) . ?
N3 C8 1.330(3) . ?
N3 C15 1.374(4) . ?
N4 C19 1.327(4) . ?
N4 C26 1.378(3) . ?
N5 C30 1.335(3) . ?
N5 C37 1.369(3) . ?
N6 C41 1.326(3) . ?
N6 C48 1.386(3) . ?
C1 C2 1.501(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.493(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.508(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.499(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.403(4) . ?
C9 C10 1.361(4) . ?
C9 H9 0.9500 . ?
C10 C16 1.410(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(4) . ?
C11 C16 1.415(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(4) . ?
C13 C14 1.366(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.418(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.513(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.407(4) . ?
C20 C21 1.362(4) . ?
C20 H20 0.9500 . ?
C21 C27 1.412(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(5) . ?
C22 C27 1.411(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.412(5) . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.420(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.502(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.407(4) . ?
C31 C32 1.359(4) . ?
C31 H31 0.9500 . ?
C32 C38 1.415(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(4) . ?
C33 C38 1.406(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.414(4) . ?
C35 C36 1.370(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.415(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.423(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.509(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.408(4) . ?
C42 C43 1.364(4) . ?
C42 H42 0.9500 . ?
C43 C49 1.421(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(4) . ?
C44 C49 1.401(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.413(4) . ?
C46 C47 1.370(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.414(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
O7 Zn1 N4 138.55(9) . . ?
O7 Zn1 N1 129.12(9) . . ?
N4 Zn1 N1 86.86(9) . . ?
O7 Zn1 N3 108.47(9) . . ?
N4 Zn1 N3 95.19(9) . . ?
N1 Zn1 N3 81.49(9) . . ?
O7 Zn2 N6 127.78(9) . . ?
O7 Zn2 N2 137.98(9) . . ?
N6 Zn2 N2 86.04(9) . . ?
O7 Zn2 N5 110.30(9) . . ?
N6 Zn2 N5 99.58(9) . . ?
N2 Zn2 N5 82.94(9) . . ?
O11 Cl1 O8 110.19(16) . . ?
O11 Cl1 O9 109.81(16) . . ?
O8 Cl1 O9 109.45(14) . . ?
O11 Cl1 O10 109.36(14) . . ?
O8 Cl1 O10 109.51(14) . . ?
O9 Cl1 O10 108.50(14) . . ?
O14 Cl2 O12 112.1(3) . . ?
O14 Cl2 O15 110.9(2) . . ?
O12 Cl2 O15 109.52(17) . . ?
O14 Cl2 O13 109.7(3) . . ?
O12 Cl2 O13 106.80(17) . . ?
O15 Cl2 O13 107.70(15) . . ?
O17 Cl3 O19 108.6(4) . . ?
O17 Cl3 O18 111.0(3) . . ?
O19 Cl3 O18 110.1(2) . . ?
O17 Cl3 O16 108.2(3) . . ?
O19 Cl3 O16 107.7(3) . . ?
O18 Cl3 O16 111.1(3) . . ?
C2 O1 C3 110.7(2) . . ?
C5 O2 C4 110.9(2) . . ?
C12 O3 C17 117.3(2) . . ?
C23 O4 C28 118.2(3) . . ?
C34 O5 C39 116.4(3) . . ?
C45 O6 C50 118.2(3) . . ?
Zn1 O7 Zn2 139.71(12) . . ?
Zn1 O7 H8 108(4) . . ?
Zn2 O7 H8 110(4) . . ?
C18 N1 C7 110.5(2) . . ?
C18 N1 C1 113.1(2) . . ?
C7 N1 C1 109.1(2) . . ?
C18 N1 Zn1 106.02(16) . . ?
C7 N1 Zn1 105.09(17) . . ?
C1 N1 Zn1 112.79(17) . . ?
C29 N2 C40 110.6(2) . . ?
C29 N2 C6 108.8(2) . . ?
C40 N2 C6 112.5(2) . . ?
C29 N2 Zn2 106.27(16) . . ?
C40 N2 Zn2 106.11(16) . . ?
C6 N2 Zn2 112.37(17) . . ?
C8 N3 C15 119.3(2) . . ?
C8 N3 Zn1 110.46(19) . . ?
C15 N3 Zn1 128.88(17) . . ?
C19 N4 C26 120.0(2) . . ?
C19 N4 Zn1 111.37(18) . . ?
C26 N4 Zn1 128.49(19) . . ?
C30 N5 C37 119.3(2) . . ?
C30 N5 Zn2 111.34(18) . . ?
C37 N5 Zn2 128.86(17) . . ?
C41 N6 C48 119.6(2) . . ?
C41 N6 Zn2 112.21(18) . . ?
C48 N6 Zn2 128.01(18) . . ?
N1 C1 C2 111.5(3) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C1 108.7(2) . . ?
O1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O1 C3 C4 110.9(2) . . ?
O1 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
O2 C4 C3 111.1(2) . . ?
O2 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
O2 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O2 C5 C6 108.9(2) . . ?
O2 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N2 C6 C5 111.4(2) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 C8 109.9(2) . . ?
N1 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 C9 122.3(3) . . ?
N3 C8 C7 116.7(2) . . ?
C9 C8 C7 121.0(2) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C16 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C16 C10 H10 120.0 . . ?
C12 C11 C16 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C16 C11 H11 120.4 . . ?
O3 C12 C11 125.2(3) . . ?
O3 C12 C13 114.1(3) . . ?
C11 C12 C13 120.7(3) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C14 119.9(2) . . ?
N3 C15 C16 121.2(2) . . ?
C14 C15 C16 118.9(3) . . ?
C10 C16 C11 122.1(3) . . ?
C10 C16 C15 117.7(3) . . ?
C11 C16 C15 120.3(2) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C19 115.1(2) . . ?
N1 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
N1 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
N4 C19 C20 122.2(3) . . ?
N4 C19 C18 119.9(2) . . ?
C20 C19 C18 117.8(3) . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C27 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C27 C21 H21 119.9 . . ?
C23 C22 C27 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C27 C22 H22 119.7 . . ?
O4 C23 C22 115.9(3) . . ?
O4 C23 C24 123.6(3) . . ?
C22 C23 C24 120.5(3) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
N4 C26 C25 120.5(2) . . ?
N4 C26 C27 120.3(3) . . ?
C25 C26 C27 119.2(3) . . ?
C22 C27 C21 123.0(3) . . ?
C22 C27 C26 119.0(3) . . ?
C21 C27 C26 117.9(3) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 112.3(2) . . ?
N2 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N2 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
N5 C30 C31 122.4(3) . . ?
N5 C30 C29 117.4(2) . . ?
C31 C30 C29 120.0(2) . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C38 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C38 C32 H32 119.9 . . ?
C34 C33 C38 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C38 C33 H33 120.0 . . ?
O5 C34 C33 124.9(3) . . ?
O5 C34 C35 114.9(3) . . ?
C33 C34 C35 120.2(3) . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
N5 C37 C36 120.2(2) . . ?
N5 C37 C38 121.2(2) . . ?
C36 C37 C38 118.6(2) . . ?
C33 C38 C32 122.1(3) . . ?
C33 C38 C37 120.2(2) . . ?
C32 C38 C37 117.7(3) . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 C41 115.5(2) . . ?
N2 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
N2 C40 H40B 108.4 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
N6 C41 C42 121.9(3) . . ?
N6 C41 C40 118.7(2) . . ?
C42 C41 C40 119.2(2) . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C49 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
C49 C43 H43 120.0 . . ?
C45 C44 C49 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C49 C44 H44 119.7 . . ?
O6 C45 C44 116.7(3) . . ?
O6 C45 C46 123.0(3) . . ?
C44 C45 C46 120.3(3) . . ?
C47 C46 C45 119.5(3) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
N6 C48 C47 119.9(2) . . ?
N6 C48 C49 121.1(2) . . ?
C47 C48 C49 119.0(2) . . ?
C44 C49 C48 119.4(3) . . ?
C44 C49 C43 123.2(3) . . ?
C48 C49 C43 117.4(3) . . ?
O6 C50 H50A 109.5 . . ?
O6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
N4 Zn1 O7 Zn2 -51.2(3) . . . . ?
N1 Zn1 O7 Zn2 93.3(2) . . . . ?
N3 Zn1 O7 Zn2 -172.69(17) . . . . ?
N6 Zn2 O7 Zn1 -55.0(2) . . . . ?
N2 Zn2 O7 Zn1 81.9(2) . . . . ?
N5 Zn2 O7 Zn1 -175.70(17) . . . . ?
C18 N1 C1 C2 62.9(3) . . . . ?
C7 N1 C1 C2 -173.8(2) . . . . ?
Zn1 N1 C1 C2 -57.4(3) . . . . ?
C3 O1 C2 C1 177.6(2) . . . . ?
N1 C1 C2 O1 47.9(3) . . . . ?
C2 O1 C3 C4 155.0(3) . . . . ?
C5 O2 C4 C3 151.3(3) . . . . ?
O1 C3 C4 O2 62.9(3) . . . . ?
C4 O2 C5 C6 179.1(3) . . . . ?
C29 N2 C6 C5 -178.7(2) . . . . ?
C40 N2 C6 C5 58.4(3) . . . . ?
Zn2 N2 C6 C5 -61.3(3) . . . . ?
O2 C5 C6 N2 44.8(4) . . . . ?
C18 N1 C7 C8 -71.3(3) . . . . ?
C1 N1 C7 C8 163.9(2) . . . . ?
Zn1 N1 C7 C8 42.7(2) . . . . ?
C15 N3 C8 C9 0.2(4) . . . . ?
Zn1 N3 C8 C9 -167.5(2) . . . . ?
C15 N3 C8 C7 -178.5(2) . . . . ?
Zn1 N3 C8 C7 13.8(3) . . . . ?
N1 C7 C8 N3 -39.4(3) . . . . ?
N1 C7 C8 C9 141.9(3) . . . . ?
N3 C8 C9 C10 1.3(4) . . . . ?
C7 C8 C9 C10 -179.9(3) . . . . ?
C8 C9 C10 C16 -1.2(4) . . . . ?
C17 O3 C12 C11 0.0(4) . . . . ?
C17 O3 C12 C13 -178.7(3) . . . . ?
C16 C11 C12 O3 180.0(2) . . . . ?
C16 C11 C12 C13 -1.4(4) . . . . ?
O3 C12 C13 C14 -178.8(2) . . . . ?
C11 C12 C13 C14 2.3(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C8 N3 C15 C14 177.4(2) . . . . ?
Zn1 N3 C15 C14 -17.4(3) . . . . ?
C8 N3 C15 C16 -1.9(4) . . . . ?
Zn1 N3 C15 C16 163.25(19) . . . . ?
C13 C14 C15 N3 178.8(2) . . . . ?
C13 C14 C15 C16 -1.8(4) . . . . ?
C9 C10 C16 C11 179.5(3) . . . . ?
C9 C10 C16 C15 -0.4(4) . . . . ?
C12 C11 C16 C10 179.0(3) . . . . ?
C12 C11 C16 C15 -1.2(4) . . . . ?
N3 C15 C16 C10 2.0(4) . . . . ?
C14 C15 C16 C10 -177.4(2) . . . . ?
N3 C15 C16 C11 -177.9(2) . . . . ?
C14 C15 C16 C11 2.8(4) . . . . ?
C7 N1 C18 C19 122.2(3) . . . . ?
C1 N1 C18 C19 -115.2(3) . . . . ?
Zn1 N1 C18 C19 8.9(3) . . . . ?
C26 N4 C19 C20 1.8(4) . . . . ?
Zn1 N4 C19 C20 178.6(2) . . . . ?
C26 N4 C19 C18 -175.9(3) . . . . ?
Zn1 N4 C19 C18 0.9(3) . . . . ?
N1 C18 C19 N4 -7.1(4) . . . . ?
N1 C18 C19 C20 175.0(3) . . . . ?
N4 C19 C20 C21 -2.0(5) . . . . ?
C18 C19 C20 C21 175.8(3) . . . . ?
C19 C20 C21 C27 0.7(5) . . . . ?
C28 O4 C23 C22 -179.6(3) . . . . ?
C28 O4 C23 C24 1.9(5) . . . . ?
C27 C22 C23 O4 -178.2(3) . . . . ?
C27 C22 C23 C24 0.3(5) . . . . ?
O4 C23 C24 C25 177.6(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C19 N4 C26 C25 179.6(3) . . . . ?
Zn1 N4 C26 C25 3.4(4) . . . . ?
C19 N4 C26 C27 -0.4(4) . . . . ?
Zn1 N4 C26 C27 -176.6(2) . . . . ?
C24 C25 C26 N4 -178.7(3) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C23 C22 C27 C21 180.0(3) . . . . ?
C23 C22 C27 C26 1.1(5) . . . . ?
C20 C21 C27 C22 -178.3(3) . . . . ?
C20 C21 C27 C26 0.6(5) . . . . ?
N4 C26 C27 C22 178.2(3) . . . . ?
C25 C26 C27 C22 -1.9(4) . . . . ?
N4 C26 C27 C21 -0.8(4) . . . . ?
C25 C26 C27 C21 179.2(3) . . . . ?
C40 N2 C29 C30 -82.0(3) . . . . ?
C6 N2 C29 C30 154.0(2) . . . . ?
Zn2 N2 C29 C30 32.8(3) . . . . ?
C37 N5 C30 C31 0.7(4) . . . . ?
Zn2 N5 C30 C31 -171.6(2) . . . . ?
C37 N5 C30 C29 -174.6(2) . . . . ?
Zn2 N5 C30 C29 13.1(3) . . . . ?
N2 C29 C30 N5 -32.2(3) . . . . ?
N2 C29 C30 C31 152.3(3) . . . . ?
N5 C30 C31 C32 -0.4(4) . . . . ?
C29 C30 C31 C32 174.7(3) . . . . ?
C30 C31 C32 C38 0.4(5) . . . . ?
C39 O5 C34 C33 -3.3(5) . . . . ?
C39 O5 C34 C35 176.4(3) . . . . ?
C38 C33 C34 O5 179.1(3) . . . . ?
C38 C33 C34 C35 -0.6(5) . . . . ?
O5 C34 C35 C36 -178.4(3) . . . . ?
C33 C34 C35 C36 1.3(5) . . . . ?
C34 C35 C36 C37 0.4(5) . . . . ?
C30 N5 C37 C36 178.8(2) . . . . ?
Zn2 N5 C37 C36 -10.4(4) . . . . ?
C30 N5 C37 C38 -0.9(4) . . . . ?
Zn2 N5 C37 C38 169.91(19) . . . . ?
C35 C36 C37 N5 177.7(3) . . . . ?
C35 C36 C37 C38 -2.6(4) . . . . ?
C34 C33 C38 C32 -179.4(3) . . . . ?
C34 C33 C38 C37 -1.6(4) . . . . ?
C31 C32 C38 C33 177.3(3) . . . . ?
C31 C32 C38 C37 -0.6(4) . . . . ?
N5 C37 C38 C33 -177.0(3) . . . . ?
C36 C37 C38 C33 3.2(4) . . . . ?
N5 C37 C38 C32 0.8(4) . . . . ?
C36 C37 C38 C32 -178.9(3) . . . . ?
C29 N2 C40 C41 124.3(3) . . . . ?
C6 N2 C40 C41 -113.8(3) . . . . ?
Zn2 N2 C40 C41 9.4(3) . . . . ?
C48 N6 C41 C42 3.3(4) . . . . ?
Zn2 N6 C41 C42 -172.8(2) . . . . ?
C48 N6 C41 C40 -172.6(2) . . . . ?
Zn2 N6 C41 C40 11.3(3) . . . . ?
N2 C40 C41 N6 -14.6(4) . . . . ?
N2 C40 C41 C42 169.4(2) . . . . ?
N6 C41 C42 C43 -2.3(4) . . . . ?
C40 C41 C42 C43 173.6(3) . . . . ?
C41 C42 C43 C49 -0.7(4) . . . . ?
C50 O6 C45 C44 178.3(3) . . . . ?
C50 O6 C45 C46 -1.3(4) . . . . ?
C49 C44 C45 O6 -178.2(3) . . . . ?
C49 C44 C45 C46 1.5(4) . . . . ?
O6 C45 C46 C47 178.7(3) . . . . ?
C44 C45 C46 C47 -1.0(4) . . . . ?
C45 C46 C47 C48 -0.6(4) . . . . ?
C41 N6 C48 C47 178.1(2) . . . . ?
Zn2 N6 C48 C47 -6.4(4) . . . . ?
C41 N6 C48 C49 -1.3(4) . . . . ?
Zn2 N6 C48 C49 174.17(19) . . . . ?
C46 C47 C48 N6 -177.9(3) . . . . ?
C46 C47 C48 C49 1.5(4) . . . . ?
C45 C44 C49 C48 -0.5(4) . . . . ?
C45 C44 C49 C43 179.5(3) . . . . ?
N6 C48 C49 C44 178.4(2) . . . . ?
C47 C48 C49 C44 -1.0(4) . . . . ?
N6 C48 C49 C43 -1.6(4) . . . . ?
C47 C48 C49 C43 178.9(3) . . . . ?
C42 C43 C49 C44 -177.5(3) . . . . ?
C42 C43 C49 C48 2.6(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H8 O10 . . . 2.856(4) 0.65(5) 2.22(5) 167(4) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_TriMeOBAPTQ-Cd(ClO4)2-170906-S
_database_code_depnum_ccdc_archive 'CCDC 1880584'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C67 H74 Br2 Cd2 Cl2 N6 O24'
_chemical_formula_moiety         'C67 H74 Br2 Cd2 Cl2 N6 O24'
_chemical_formula_weight         1802.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.614(3)
_cell_length_b                   16.137(3)
_cell_length_c                   20.661(4)
_cell_angle_alpha                72.534(5)
_cell_angle_beta                 85.863(6)
_cell_angle_gamma                76.622(6)
_cell_volume                     4212.2(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10709
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      30.80
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820.00
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.938

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            44019
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             19115
_reflns_number_gt                13953
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1618
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19115
_refine_ls_number_parameters     941
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1009P)²+6.7133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.50
_refine_diff_density_min         -2.08
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cd1 Cd -0.05290(2) 0.77341(2) 0.69667(2) 0.03013(10) Uani 1 1 d . . . . .
Cd2 Cd 0.16316(2) 0.31214(2) 0.90337(2) 0.03074(10) Uani 1 1 d . . . . .
Br1 Br -0.03857(4) 0.79804(4) 0.81083(3) 0.04940(15) Uani 1 1 d . . . . .
Br2 Br 0.11142(5) 0.38295(5) 0.99726(3) 0.06053(18) Uani 1 1 d . . . . .
Cl3 Cl 0.25369(13) 0.35458(11) 0.56300(8) 0.0606(4) Uani 1 1 d . . . . .
Cl4 Cl 0.0188(2) 0.07698(17) 0.8435(2) 0.1222(11) Uani 1 1 d . . . . .
O1 O -0.0431(2) 0.5930(2) 0.77683(16) 0.0333(7) Uani 1 1 d . . . . .
O2 O 0.1537(2) 0.4885(2) 0.82358(17) 0.0350(7) Uani 1 1 d . . . . .
O3 O -0.5192(2) 1.0567(2) 0.58562(16) 0.0355(7) Uani 1 1 d . . . . .
O4 O -0.4840(3) 1.1253(2) 0.69072(16) 0.0384(8) Uani 1 1 d . . . . .
O5 O -0.3275(3) 1.0461(2) 0.77177(18) 0.0410(8) Uani 1 1 d . . . . .
O6 O 0.4534(3) 0.6694(3) 0.61570(19) 0.0442(8) Uani 1 1 d . . . . .
O7 O 0.4520(3) 0.8105(3) 0.66645(18) 0.0430(8) Uani 1 1 d . . . . .
O8 O 0.2845(3) 0.8820(3) 0.7248(2) 0.0478(9) Uani 1 1 d . . . . .
O9 O -0.3026(3) 0.3252(2) 0.7764(2) 0.0460(9) Uani 1 1 d . . . . .
O10 O -0.3493(3) 0.2798(3) 0.9131(2) 0.0547(10) Uani 1 1 d . . . . .
O11 O -0.2172(3) 0.2808(3) 1.0045(2) 0.0523(10) Uani 1 1 d . . . . .
O12 O 0.6436(3) 0.0537(3) 1.0182(2) 0.0484(9) Uani 1 1 d . . . . .
O13 O 0.5829(3) 0.1133(2) 1.13520(18) 0.0400(8) Uani 1 1 d . . . . .
O14 O 0.3999(3) 0.2083(3) 1.14156(17) 0.0425(8) Uani 1 1 d . . . . .
O15 O -0.0207(3) 0.9025(3) 0.6176(3) 0.0774(16) Uani 1 1 d . . . . .
O16 O 0.1284(3) 0.1722(3) 0.9484(2) 0.0552(10) Uani 1 1 d . . . . .
O17 O 0.2837(5) 0.3664(8) 0.4977(4) 0.160(4) Uani 1 1 d . . . . .
O18 O 0.1510(4) 0.3951(4) 0.5689(3) 0.0825(16) Uani 1 1 d . . . . .
O19 O 0.2672(9) 0.2631(5) 0.5899(7) 0.196(5) Uani 1 1 d . . . . .
O20 O 0.3135(4) 0.3850(3) 0.6008(3) 0.0713(13) Uani 1 1 d . . . . .
O21 O -0.0256(15) 0.0999(10) 0.9018(10) 0.304(10) Uani 1 1 d . . . . .
O22 O -0.0477(10) 0.1097(9) 0.7881(9) 0.255(8) Uani 1 1 d . . . . .
O23 O 0.1026(6) 0.1095(5) 0.8319(6) 0.149(4) Uani 1 1 d . . . . .
O24 O 0.0463(7) -0.0160(5) 0.8597(6) 0.156(4) Uani 1 1 d . . . . .
N1 N -0.0955(3) 0.6659(2) 0.64841(18) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.2382(3) 0.3424(3) 0.79190(19) 0.0322(8) Uani 1 1 d . . . . .
N3 N -0.2107(3) 0.8331(2) 0.64677(19) 0.0285(7) Uani 1 1 d . . . . .
N4 N 0.0970(3) 0.6993(2) 0.66217(19) 0.0292(7) Uani 1 1 d . . . . .
N5 N 0.0329(3) 0.3361(3) 0.82888(19) 0.0309(8) Uani 1 1 d . . . . .
N6 N 0.3308(3) 0.2291(3) 0.91172(18) 0.0308(8) Uani 1 1 d . . . . .
C1 C -0.1363(3) 0.5832(3) 0.7626(2) 0.0317(9) Uani 1 1 d . . . . .
C2 C -0.1644(3) 0.6196(3) 0.6937(2) 0.0310(9) Uani 1 1 d . . . . .
C3 C -0.2557(3) 0.6119(3) 0.6737(3) 0.0376(10) Uani 1 1 d . . . . .
H3 H -0.274583 0.635252 0.627207 0.045 Uiso 1 1 calc R U . . .
C4 C -0.3202(4) 0.5701(3) 0.7208(3) 0.0429(12) Uani 1 1 d . . . . .
H4 H -0.382791 0.565014 0.706662 0.052 Uiso 1 1 calc R U . . .
C5 C -0.2932(4) 0.5362(3) 0.7880(3) 0.0425(12) Uani 1 1 d . . . . .
H5 H -0.337697 0.508029 0.820105 0.051 Uiso 1 1 calc R U . . .
C6 C -0.2009(4) 0.5426(3) 0.8099(3) 0.0399(11) Uani 1 1 d . . . . .
H6 H -0.182994 0.519558 0.856542 0.048 Uiso 1 1 calc R U . . .
C7 C -0.0107(3) 0.5620(3) 0.8461(2) 0.0356(10) Uani 1 1 d . . . . .
H7A H -0.020492 0.500761 0.867576 0.043 Uiso 1 1 calc R U . . .
H7B H -0.049740 0.601341 0.872017 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0998(4) 0.5635(3) 0.8449(2) 0.0358(10) Uani 1 1 d . . . . .
H8A H 0.112003 0.619600 0.812800 0.043 Uiso 1 1 calc R U . . .
H8B H 0.122261 0.558961 0.890588 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2535(3) 0.4829(3) 0.8054(2) 0.0320(9) Uani 1 1 d . . . . .
C10 C 0.2993(3) 0.4052(3) 0.7868(2) 0.0315(9) Uani 1 1 d . . . . .
C11 C 0.3996(4) 0.3939(4) 0.7675(3) 0.0407(11) Uani 1 1 d . . . . .
H11 H 0.431578 0.342343 0.754661 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4544(4) 0.4571(4) 0.7667(3) 0.0497(13) Uani 1 1 d . . . . .
H12 H 0.523116 0.448476 0.752827 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4100(4) 0.5315(4) 0.7857(3) 0.0481(13) Uani 1 1 d . . . . .
H13 H 0.448451 0.573616 0.785801 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3084(4) 0.5457(3) 0.8049(3) 0.0400(11) Uani 1 1 d . . . . .
H14 H 0.277203 0.597722 0.817538 0.048 Uiso 1 1 calc R U . . .
C15 C -0.1414(3) 0.7274(3) 0.5839(2) 0.0306(9) Uani 1 1 d . . . . .
H15A H -0.169906 0.693928 0.559648 0.037 Uiso 1 1 calc R U . . .
H15B H -0.088769 0.753456 0.554600 0.037 Uiso 1 1 calc R U . . .
C16 C -0.2243(3) 0.8015(3) 0.5970(2) 0.0294(9) Uani 1 1 d . . . . .
C17 C -0.3105(4) 0.8352(3) 0.5551(2) 0.0330(9) Uani 1 1 d . . . . .
H17 H -0.319181 0.809023 0.520974 0.040 Uiso 1 1 calc R U . . .
C18 C -0.3814(4) 0.9062(3) 0.5645(2) 0.0331(9) Uani 1 1 d . . . . .
H18 H -0.439757 0.930101 0.536532 0.040 Uiso 1 1 calc R U . . .
C19 C -0.4367(3) 1.0181(3) 0.6277(2) 0.0315(9) Uani 1 1 d . . . . .
C20 C -0.4192(3) 1.0524(3) 0.6784(2) 0.0320(9) Uani 1 1 d . . . . .
C21 C -0.3337(3) 1.0089(3) 0.7221(2) 0.0319(9) Uani 1 1 d . . . . .
C22 C -0.2657(3) 0.9367(3) 0.7114(2) 0.0319(9) Uani 1 1 d . . . . .
H22 H -0.208451 0.908899 0.740018 0.038 Uiso 1 1 calc R U . . .
C23 C -0.2817(3) 0.9044(3) 0.6576(2) 0.0276(8) Uani 1 1 d . . . . .
C24 C -0.3675(3) 0.9438(3) 0.6158(2) 0.0299(9) Uani 1 1 d . . . . .
C25 C -0.6148(4) 1.0482(4) 0.6193(3) 0.0423(11) Uani 1 1 d . . . . .
H25A H -0.628127 1.083541 0.651372 0.051 Uiso 1 1 calc R U . . .
H25B H -0.612294 0.985467 0.643818 0.051 Uiso 1 1 calc R U . . .
H25C H -0.668849 1.069718 0.585444 0.051 Uiso 1 1 calc R U . . .
C26 C -0.4822(5) 1.2070(3) 0.6387(3) 0.0495(13) Uani 1 1 d . . . . .
H26A H -0.508307 1.204932 0.596368 0.059 Uiso 1 1 calc R U . . .
H26B H -0.412617 1.215084 0.631603 0.059 Uiso 1 1 calc R U . . .
H26C H -0.524332 1.256923 0.652530 0.059 Uiso 1 1 calc R U . . .
C27 C -0.2457(5) 1.0034(4) 0.8182(3) 0.0560(16) Uani 1 1 d . . . . .
H27A H -0.181597 1.003128 0.793287 0.067 Uiso 1 1 calc R U . . .
H27B H -0.251054 0.941946 0.841274 0.067 Uiso 1 1 calc R U . . .
H27C H -0.248264 1.035690 0.851751 0.067 Uiso 1 1 calc R U . . .
C28 C -0.0020(3) 0.6044(3) 0.6351(3) 0.0337(10) Uani 1 1 d . . . . .
H28A H -0.008739 0.595188 0.590510 0.040 Uiso 1 1 calc R U . . .
H28B H 0.003467 0.545998 0.669962 0.040 Uiso 1 1 calc R U . . .
C29 C 0.0950(3) 0.6351(3) 0.6350(2) 0.0299(9) Uani 1 1 d . . . . .
C30 C 0.1822(3) 0.5900(3) 0.6080(2) 0.0356(10) Uani 1 1 d . . . . .
H30 H 0.178357 0.544327 0.588698 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2730(4) 0.6133(3) 0.6100(2) 0.0360(10) Uani 1 1 d . . . . .
H31 H 0.332493 0.583345 0.592460 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3662(3) 0.7105(3) 0.6406(2) 0.0354(10) Uani 1 1 d . . . . .
C33 C 0.3662(3) 0.7776(3) 0.6685(2) 0.0358(10) Uani 1 1 d . . . . .
C34 C 0.2754(4) 0.8167(3) 0.6980(3) 0.0368(10) Uani 1 1 d . . . . .
C35 C 0.1879(4) 0.7903(3) 0.6962(2) 0.0359(10) Uani 1 1 d . . . . .
H35 H 0.127990 0.816899 0.715499 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1862(3) 0.7230(3) 0.6654(2) 0.0290(9) Uani 1 1 d . . . . .
C37 C 0.2766(3) 0.6814(3) 0.6381(2) 0.0318(9) Uani 1 1 d . . . . .
C38 C 0.4761(5) 0.7161(5) 0.5477(3) 0.0635(17) Uani 1 1 d . . . . .
H38A H 0.480648 0.776602 0.545651 0.076 Uiso 1 1 calc R U . . .
H38B H 0.422566 0.719119 0.517304 0.076 Uiso 1 1 calc R U . . .
H38C H 0.540694 0.684678 0.533631 0.076 Uiso 1 1 calc R U . . .
C39 C 0.5041(4) 0.7815(4) 0.7294(3) 0.0467(12) Uani 1 1 d . . . . .
H39A H 0.536836 0.718212 0.739098 0.056 Uiso 1 1 calc R U . . .
H39B H 0.456043 0.790063 0.765688 0.056 Uiso 1 1 calc R U . . .
H39C H 0.555437 0.816171 0.726666 0.056 Uiso 1 1 calc R U . . .
C40 C 0.1972(5) 0.9217(5) 0.7563(4) 0.0646(18) Uani 1 1 d . . . . .
H40A H 0.171876 0.875082 0.791089 0.078 Uiso 1 1 calc R U . . .
H40B H 0.144858 0.954074 0.722073 0.078 Uiso 1 1 calc R U . . .
H40C H 0.214919 0.963098 0.777436 0.078 Uiso 1 1 calc R U . . .
C41 C 0.1580(4) 0.3753(4) 0.7400(2) 0.0377(10) Uani 1 1 d . . . . .
H41A H 0.181430 0.349672 0.702229 0.045 Uiso 1 1 calc R U . . .
H41B H 0.149073 0.440767 0.721692 0.045 Uiso 1 1 calc R U . . .
C42 C 0.0564(3) 0.3548(3) 0.7636(2) 0.0327(9) Uani 1 1 d . . . . .
C43 C -0.0123(4) 0.3620(3) 0.7134(2) 0.0356(10) Uani 1 1 d . . . . .
H43 H 0.007400 0.375467 0.667023 0.043 Uiso 1 1 calc R U . . .
C44 C -0.1073(4) 0.3497(3) 0.7317(3) 0.0401(11) Uani 1 1 d . . . . .
H44 H -0.154480 0.354545 0.698356 0.048 Uiso 1 1 calc R U . . .
C45 C -0.2319(4) 0.3171(3) 0.8236(3) 0.0385(11) Uani 1 1 d . . . . .
C46 C -0.2559(4) 0.2998(3) 0.8908(3) 0.0433(12) Uani 1 1 d . . . . .
C47 C -0.1841(4) 0.2965(3) 0.9394(3) 0.0413(11) Uani 1 1 d . . . . .
C48 C -0.0890(4) 0.3088(3) 0.9179(3) 0.0368(10) Uani 1 1 d . . . . .
H48 H -0.040793 0.306296 0.949840 0.044 Uiso 1 1 calc R U . . .
C49 C -0.0631(3) 0.3249(3) 0.8490(2) 0.0329(9) Uani 1 1 d . . . . .
C50 C -0.1346(3) 0.3297(3) 0.8011(3) 0.0337(10) Uani 1 1 d . . . . .
C51 C -0.3131(5) 0.2415(5) 0.7710(4) 0.0617(17) Uani 1 1 d . . . . .
H51A H -0.331459 0.204993 0.815354 0.074 Uiso 1 1 calc R U . . .
H51B H -0.249016 0.210622 0.755838 0.074 Uiso 1 1 calc R U . . .
H51C H -0.366054 0.251415 0.738049 0.074 Uiso 1 1 calc R U . . .
C52 C -0.4197(4) 0.3443(5) 0.9359(4) 0.0622(17) Uani 1 1 d . . . . .
H52A H -0.430977 0.401385 0.900192 0.075 Uiso 1 1 calc R U . . .
H52B H -0.393345 0.351170 0.976478 0.075 Uiso 1 1 calc R U . . .
H52C H -0.483653 0.325053 0.947027 0.075 Uiso 1 1 calc R U . . .
C53 C -0.1465(5) 0.2721(6) 1.0549(3) 0.069(2) Uani 1 1 d . . . . .
H53A H -0.120229 0.326342 1.043997 0.083 Uiso 1 1 calc R U . . .
H53B H -0.090640 0.220928 1.056044 0.083 Uiso 1 1 calc R U . . .
H53C H -0.179944 0.262954 1.099271 0.083 Uiso 1 1 calc R U . . .
C54 C 0.2942(4) 0.2511(3) 0.7935(2) 0.0363(10) Uani 1 1 d . . . . .
H54A H 0.334267 0.253572 0.751332 0.044 Uiso 1 1 calc R U . . .
H54B H 0.245555 0.213279 0.795657 0.044 Uiso 1 1 calc R U . . .
C55 C 0.3639(3) 0.2101(3) 0.8542(2) 0.0323(9) Uani 1 1 d . . . . .
C56 C 0.4583(4) 0.1551(3) 0.8486(3) 0.0373(10) Uani 1 1 d . . . . .
H56 H 0.479824 0.143829 0.806698 0.045 Uiso 1 1 calc R U . . .
C57 C 0.5189(4) 0.1179(3) 0.9047(3) 0.0385(11) Uani 1 1 d . . . . .
H57 H 0.581585 0.078050 0.902495 0.046 Uiso 1 1 calc R U . . .
C58 C 0.5524(3) 0.1093(3) 1.0235(3) 0.0369(10) Uani 1 1 d . . . . .
C59 C 0.5211(3) 0.1350(3) 1.0802(2) 0.0338(10) Uani 1 1 d . . . . .
C60 C 0.4226(4) 0.1896(3) 1.0816(2) 0.0355(10) Uani 1 1 d . . . . .
C61 C 0.3593(3) 0.2190(3) 1.0267(2) 0.0346(10) Uani 1 1 d . . . . .
H61 H 0.294158 0.255503 1.028603 0.042 Uiso 1 1 calc R U . . .
C62 C 0.3919(3) 0.1947(3) 0.9678(2) 0.0330(9) Uani 1 1 d . . . . .
C63 C 0.4886(3) 0.1384(3) 0.9656(2) 0.0331(9) Uani 1 1 d . . . . .
C64 C 0.7330(4) 0.0741(5) 1.0358(4) 0.0609(16) Uani 1 1 d . . . . .
H64A H 0.757164 0.033502 1.080136 0.073 Uiso 1 1 calc R U . . .
H64B H 0.717838 0.135638 1.037854 0.073 Uiso 1 1 calc R U . . .
H64C H 0.785182 0.067104 1.001425 0.073 Uiso 1 1 calc R U . . .
C65 C 0.5725(5) 0.0349(4) 1.1861(3) 0.0581(16) Uani 1 1 d . . . . .
H65A H 0.613916 -0.017038 1.174454 0.070 Uiso 1 1 calc R U . . .
H65B H 0.501553 0.030626 1.189631 0.070 Uiso 1 1 calc R U . . .
H65C H 0.594840 0.036499 1.229683 0.070 Uiso 1 1 calc R U . . .
C66 C 0.3020(4) 0.2627(4) 1.1469(3) 0.0487(13) Uani 1 1 d . . . . .
H66A H 0.250040 0.235235 1.136890 0.058 Uiso 1 1 calc R U . . .
H66B H 0.296844 0.321982 1.114485 0.058 Uiso 1 1 calc R U . . .
H66C H 0.292077 0.268055 1.193081 0.058 Uiso 1 1 calc R U . . .
C67 C 0.1391(9) 0.1207(6) 1.0203(5) 0.103(3) Uani 1 1 d . . . . .
H67A H 0.143759 0.160023 1.047482 0.124 Uiso 1 1 calc R U . . .
H67B H 0.200390 0.073211 1.026509 0.124 Uiso 1 1 calc R U . . .
H67C H 0.080188 0.094323 1.034978 0.124 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Cd1 N4 2.297(4) . ?
Cd1 N3 2.317(4) . ?
Cd1 O15 2.340(4) . ?
Cd1 N1 2.435(4) . ?
Cd1 Br1 2.5345(8) . ?
Cd2 O16 2.315(4) . ?
Cd2 N5 2.320(4) . ?
Cd2 N6 2.354(4) . ?
Cd2 N2 2.409(4) . ?
Cd2 Br2 2.5151(8) . ?
Cl3 O17 1.352(7) . ?
Cl3 O19 1.385(8) . ?
Cl3 O18 1.413(5) . ?
Cl3 O20 1.421(5) . ?
Cl4 O23 1.341(7) . ?
Cl4 O24 1.400(8) . ?
Cl4 O22 1.403(11) . ?
Cl4 O21 1.420(13) . ?
O1 C1 1.377(5) . ?
O1 C7 1.432(5) . ?
O2 C9 1.373(5) . ?
O2 C8 1.435(5) . ?
O3 C19 1.378(5) . ?
O3 C25 1.447(6) . ?
O4 C20 1.376(5) . ?
O4 C26 1.434(6) . ?
O5 C21 1.352(5) . ?
O5 C27 1.427(6) . ?
O6 C32 1.367(6) . ?
O6 C38 1.431(7) . ?
O7 C33 1.385(6) . ?
O7 C39 1.424(6) . ?
O8 C34 1.362(6) . ?
O8 C40 1.425(7) . ?
O9 C45 1.377(6) . ?
O9 C51 1.428(7) . ?
O10 C46 1.396(6) . ?
O10 C52 1.411(7) . ?
O11 C47 1.355(6) . ?
O11 C53 1.422(8) . ?
O12 C58 1.372(6) . ?
O12 C64 1.428(7) . ?
O13 C59 1.372(5) . ?
O13 C65 1.411(7) . ?
O14 C60 1.360(6) . ?
O14 C66 1.434(6) . ?
O16 C67 1.467(10) . ?
N1 C2 1.447(6) . ?
N1 C15 1.481(5) . ?
N1 C28 1.486(5) . ?
N2 C10 1.431(6) . ?
N2 C41 1.476(6) . ?
N2 C54 1.485(6) . ?
N3 C16 1.317(5) . ?
N3 C23 1.385(5) . ?
N4 C29 1.325(5) . ?
N4 C36 1.366(6) . ?
N5 C42 1.323(6) . ?
N5 C49 1.378(6) . ?
N6 C55 1.337(6) . ?
N6 C62 1.371(6) . ?
C1 C6 1.384(7) . ?
C1 C2 1.409(7) . ?
C2 C3 1.382(6) . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.509(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.390(7) . ?
C9 C10 1.414(6) . ?
C10 C11 1.380(7) . ?
C11 C12 1.390(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.369(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.518(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.411(6) . ?
C17 C18 1.371(6) . ?
C17 H17 0.9500 . ?
C18 C24 1.413(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(6) . ?
C19 C24 1.417(6) . ?
C20 C21 1.434(6) . ?
C21 C22 1.373(6) . ?
C22 C23 1.411(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.513(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.414(6) . ?
C30 C31 1.378(7) . ?
C30 H30 0.9500 . ?
C31 C37 1.399(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(7) . ?
C32 C37 1.414(7) . ?
C33 C34 1.434(7) . ?
C34 C35 1.362(7) . ?
C35 C36 1.420(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.424(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.510(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.408(6) . ?
C43 C44 1.363(7) . ?
C43 H43 0.9500 . ?
C44 C50 1.413(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.361(8) . ?
C45 C50 1.412(7) . ?
C46 C47 1.433(8) . ?
C47 C48 1.376(7) . ?
C48 C49 1.403(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.409(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.514(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.401(7) . ?
C56 C57 1.370(7) . ?
C56 H56 0.9500 . ?
C57 C63 1.405(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.365(7) . ?
C58 C63 1.425(7) . ?
C59 C60 1.428(6) . ?
C60 C61 1.371(7) . ?
C61 C62 1.401(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.422(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
N4 Cd1 N3 132.97(13) . . ?
N4 Cd1 O15 86.71(17) . . ?
N3 Cd1 O15 80.30(15) . . ?
N4 Cd1 N1 73.84(12) . . ?
N3 Cd1 N1 71.59(12) . . ?
O15 Cd1 N1 115.25(18) . . ?
N4 Cd1 Br1 112.41(9) . . ?
N3 Cd1 Br1 114.59(9) . . ?
O15 Cd1 Br1 104.39(16) . . ?
N1 Cd1 Br1 140.27(9) . . ?
O16 Cd2 N5 84.65(14) . . ?
O16 Cd2 N6 82.44(14) . . ?
N5 Cd2 N6 132.88(13) . . ?
O16 Cd2 N2 116.32(15) . . ?
N5 Cd2 N2 74.42(13) . . ?
N6 Cd2 N2 71.42(13) . . ?
O16 Cd2 Br2 102.97(12) . . ?
N5 Cd2 Br2 113.20(9) . . ?
N6 Cd2 Br2 113.84(9) . . ?
N2 Cd2 Br2 140.65(10) . . ?
O17 Cl3 O19 104.2(8) . . ?
O17 Cl3 O18 112.5(5) . . ?
O19 Cl3 O18 109.4(6) . . ?
O17 Cl3 O20 113.1(4) . . ?
O19 Cl3 O20 108.3(5) . . ?
O18 Cl3 O20 109.1(3) . . ?
O23 Cl4 O24 108.9(5) . . ?
O23 Cl4 O22 113.5(9) . . ?
O24 Cl4 O22 109.0(8) . . ?
O23 Cl4 O21 104.8(9) . . ?
O24 Cl4 O21 108.3(9) . . ?
O22 Cl4 O21 112.2(11) . . ?
C1 O1 C7 118.3(4) . . ?
C9 O2 C8 119.2(4) . . ?
C19 O3 C25 114.0(3) . . ?
C20 O4 C26 113.4(4) . . ?
C21 O5 C27 116.2(4) . . ?
C32 O6 C38 113.5(4) . . ?
C33 O7 C39 114.1(4) . . ?
C34 O8 C40 117.2(4) . . ?
C45 O9 C51 113.2(4) . . ?
C46 O10 C52 116.8(4) . . ?
C47 O11 C53 117.3(4) . . ?
C58 O12 C64 118.4(4) . . ?
C59 O13 C65 114.3(4) . . ?
C60 O14 C66 116.6(4) . . ?
C67 O16 Cd2 124.6(4) . . ?
C2 N1 C15 114.4(3) . . ?
C2 N1 C28 112.7(3) . . ?
C15 N1 C28 110.6(3) . . ?
C2 N1 Cd1 109.0(3) . . ?
C15 N1 Cd1 99.3(2) . . ?
C28 N1 Cd1 110.0(3) . . ?
C10 N2 C41 112.5(4) . . ?
C10 N2 C54 115.5(4) . . ?
C41 N2 C54 110.5(4) . . ?
C10 N2 Cd2 107.9(3) . . ?
C41 N2 Cd2 109.6(3) . . ?
C54 N2 Cd2 100.0(3) . . ?
C16 N3 C23 119.3(4) . . ?
C16 N3 Cd1 113.4(3) . . ?
C23 N3 Cd1 126.5(3) . . ?
C29 N4 C36 119.6(4) . . ?
C29 N4 Cd1 118.3(3) . . ?
C36 N4 Cd1 122.0(3) . . ?
C42 N5 C49 119.2(4) . . ?
C42 N5 Cd2 116.5(3) . . ?
C49 N5 Cd2 124.1(3) . . ?
C55 N6 C62 119.1(4) . . ?
C55 N6 Cd2 112.5(3) . . ?
C62 N6 Cd2 128.3(3) . . ?
O1 C1 C6 125.1(4) . . ?
O1 C1 C2 114.5(4) . . ?
C6 C1 C2 120.4(4) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 N1 123.9(4) . . ?
C1 C2 N1 116.8(4) . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.9(5) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
O1 C7 C8 106.5(4) . . ?
O1 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
O1 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
O2 C8 C7 106.8(4) . . ?
O2 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O2 C9 C14 125.0(4) . . ?
O2 C9 C10 114.2(4) . . ?
C14 C9 C10 120.8(4) . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 N2 124.9(4) . . ?
C9 C10 N2 116.8(4) . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.1(5) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N1 C15 C16 110.8(3) . . ?
N1 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N3 C16 C17 122.9(4) . . ?
N3 C16 C15 117.6(4) . . ?
C17 C16 C15 119.4(4) . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C24 119.7(4) . . ?
C17 C18 H18 120.1 . . ?
C24 C18 H18 120.1 . . ?
O3 C19 C20 121.4(4) . . ?
O3 C19 C24 117.9(4) . . ?
C20 C19 C24 120.6(4) . . ?
O4 C20 C19 122.1(4) . . ?
O4 C20 C21 118.2(4) . . ?
C19 C20 C21 119.6(4) . . ?
O5 C21 C22 125.3(4) . . ?
O5 C21 C20 114.0(4) . . ?
C22 C21 C20 120.7(4) . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N3 C23 C24 120.8(4) . . ?
N3 C23 C22 118.3(4) . . ?
C24 C23 C22 120.9(4) . . ?
C23 C24 C18 118.3(4) . . ?
C23 C24 C19 118.7(4) . . ?
C18 C24 C19 123.0(4) . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C29 115.4(4) . . ?
N1 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 . . ?
N1 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
N4 C29 C30 122.3(4) . . ?
N4 C29 C28 120.1(4) . . ?
C30 C29 C28 117.5(4) . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C37 119.4(4) . . ?
C30 C31 H31 120.3 . . ?
C37 C31 H31 120.3 . . ?
O6 C32 C33 120.5(4) . . ?
O6 C32 C37 118.7(4) . . ?
C33 C32 C37 120.8(4) . . ?
C32 C33 O7 120.7(4) . . ?
C32 C33 C34 119.9(4) . . ?
O7 C33 C34 119.3(4) . . ?
C35 C34 O8 124.5(4) . . ?
C35 C34 C33 120.6(4) . . ?
O8 C34 C33 114.8(4) . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
N4 C36 C35 119.1(4) . . ?
N4 C36 C37 120.9(4) . . ?
C35 C36 C37 120.0(4) . . ?
C31 C37 C32 122.8(4) . . ?
C31 C37 C36 118.5(4) . . ?
C32 C37 C36 118.6(4) . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 C42 116.0(4) . . ?
N2 C41 H41A 108.3 . . ?
C42 C41 H41A 108.3 . . ?
N2 C41 H41B 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
N5 C42 C43 122.6(4) . . ?
N5 C42 C41 120.0(4) . . ?
C43 C42 C41 117.3(4) . . ?
C44 C43 C42 119.6(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C50 119.0(4) . . ?
C43 C44 H44 120.5 . . ?
C50 C44 H44 120.5 . . ?
C46 C45 O9 120.8(5) . . ?
C46 C45 C50 120.3(5) . . ?
O9 C45 C50 118.9(5) . . ?
C45 C46 O10 119.6(5) . . ?
C45 C46 C47 120.7(5) . . ?
O10 C46 C47 119.5(5) . . ?
O11 C47 C48 125.1(5) . . ?
O11 C47 C46 115.5(5) . . ?
C48 C47 C46 119.4(5) . . ?
C47 C48 C49 120.1(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
N5 C49 C48 119.0(4) . . ?
N5 C49 C50 120.7(4) . . ?
C48 C49 C50 120.3(4) . . ?
C49 C50 C45 119.1(4) . . ?
C49 C50 C44 118.8(4) . . ?
C45 C50 C44 122.1(4) . . ?
O9 C51 H51A 109.5 . . ?
O9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 H52A 109.5 . . ?
O10 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O10 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O11 C53 H53A 109.5 . . ?
O11 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O11 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 C55 111.2(4) . . ?
N2 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
N2 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N6 C55 C56 122.9(4) . . ?
N6 C55 C54 116.9(4) . . ?
C56 C55 C54 120.3(4) . . ?
C57 C56 C55 118.8(4) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C63 120.2(4) . . ?
C56 C57 H57 119.9 . . ?
C63 C57 H57 119.9 . . ?
C59 C58 O12 123.8(4) . . ?
C59 C58 C63 120.5(4) . . ?
O12 C58 C63 115.7(4) . . ?
C58 C59 O13 122.1(4) . . ?
C58 C59 C60 119.3(4) . . ?
O13 C59 C60 118.6(4) . . ?
O14 C60 C61 125.0(4) . . ?
O14 C60 C59 113.2(4) . . ?
C61 C60 C59 121.8(4) . . ?
C60 C61 C62 119.2(4) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
N6 C62 C61 118.8(4) . . ?
N6 C62 C63 120.9(4) . . ?
C61 C62 C63 120.2(4) . . ?
C57 C63 C62 118.0(4) . . ?
C57 C63 C58 122.9(4) . . ?
C62 C63 C58 119.0(4) . . ?
O12 C64 H64A 109.5 . . ?
O12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O13 C65 H65A 109.5 . . ?
O13 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O13 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O14 C66 H66A 109.5 . . ?
O14 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O14 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O16 C67 H67A 109.5 . . ?
O16 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O16 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
C7 O1 C1 C6 -2.2(6) . . . . ?
C7 O1 C1 C2 176.8(4) . . . . ?
O1 C1 C2 C3 178.7(4) . . . . ?
C6 C1 C2 C3 -2.2(6) . . . . ?
O1 C1 C2 N1 -3.1(5) . . . . ?
C6 C1 C2 N1 176.1(4) . . . . ?
C15 N1 C2 C3 17.6(6) . . . . ?
C28 N1 C2 C3 -109.8(5) . . . . ?
Cd1 N1 C2 C3 127.7(4) . . . . ?
C15 N1 C2 C1 -160.5(4) . . . . ?
C28 N1 C2 C1 72.1(5) . . . . ?
Cd1 N1 C2 C1 -50.4(4) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
N1 C2 C3 C4 -176.9(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
O1 C1 C6 C5 -179.2(4) . . . . ?
C2 C1 C6 C5 1.8(7) . . . . ?
C4 C5 C6 C1 -0.6(7) . . . . ?
C1 O1 C7 C8 168.5(4) . . . . ?
C9 O2 C8 C7 167.5(4) . . . . ?
O1 C7 C8 O2 -75.6(4) . . . . ?
C8 O2 C9 C14 -0.8(7) . . . . ?
C8 O2 C9 C10 178.6(4) . . . . ?
O2 C9 C10 C11 179.8(4) . . . . ?
C14 C9 C10 C11 -0.7(7) . . . . ?
O2 C9 C10 N2 -2.3(6) . . . . ?
C14 C9 C10 N2 177.1(4) . . . . ?
C41 N2 C10 C11 -112.0(5) . . . . ?
C54 N2 C10 C11 16.2(6) . . . . ?
Cd2 N2 C10 C11 127.0(4) . . . . ?
C41 N2 C10 C9 70.3(5) . . . . ?
C54 N2 C10 C9 -161.5(4) . . . . ?
Cd2 N2 C10 C9 -50.7(4) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
N2 C10 C11 C12 -177.3(5) . . . . ?
C10 C11 C12 C13 0.6(9) . . . . ?
C11 C12 C13 C14 -1.2(9) . . . . ?
O2 C9 C14 C13 179.5(5) . . . . ?
C10 C9 C14 C13 0.1(7) . . . . ?
C12 C13 C14 C9 0.9(8) . . . . ?
C2 N1 C15 C16 62.7(5) . . . . ?
C28 N1 C15 C16 -168.8(4) . . . . ?
Cd1 N1 C15 C16 -53.2(4) . . . . ?
C23 N3 C16 C17 -2.3(7) . . . . ?
Cd1 N3 C16 C17 -173.3(4) . . . . ?
C23 N3 C16 C15 176.0(4) . . . . ?
Cd1 N3 C16 C15 5.1(5) . . . . ?
N1 C15 C16 N3 36.7(6) . . . . ?
N1 C15 C16 C17 -144.9(4) . . . . ?
N3 C16 C17 C18 2.8(7) . . . . ?
C15 C16 C17 C18 -175.5(4) . . . . ?
C16 C17 C18 C24 -0.5(7) . . . . ?
C25 O3 C19 C20 -68.2(6) . . . . ?
C25 O3 C19 C24 114.3(5) . . . . ?
C26 O4 C20 C19 -70.5(6) . . . . ?
C26 O4 C20 C21 112.4(5) . . . . ?
O3 C19 C20 O4 1.5(7) . . . . ?
C24 C19 C20 O4 179.0(4) . . . . ?
O3 C19 C20 C21 178.6(4) . . . . ?
C24 C19 C20 C21 -3.9(7) . . . . ?
C27 O5 C21 C22 -3.0(7) . . . . ?
C27 O5 C21 C20 177.8(5) . . . . ?
O4 C20 C21 O5 0.3(6) . . . . ?
C19 C20 C21 O5 -176.9(4) . . . . ?
O4 C20 C21 C22 -178.9(4) . . . . ?
C19 C20 C21 C22 3.9(7) . . . . ?
O5 C21 C22 C23 179.7(4) . . . . ?
C20 C21 C22 C23 -1.2(7) . . . . ?
C16 N3 C23 C24 -0.6(6) . . . . ?
Cd1 N3 C23 C24 169.1(3) . . . . ?
C16 N3 C23 C22 179.7(4) . . . . ?
Cd1 N3 C23 C22 -10.6(6) . . . . ?
C21 C22 C23 N3 178.3(4) . . . . ?
C21 C22 C23 C24 -1.5(7) . . . . ?
N3 C23 C24 C18 2.7(7) . . . . ?
C22 C23 C24 C18 -177.5(4) . . . . ?
N3 C23 C24 C19 -178.3(4) . . . . ?
C22 C23 C24 C19 1.4(7) . . . . ?
C17 C18 C24 C23 -2.2(7) . . . . ?
C17 C18 C24 C19 178.9(5) . . . . ?
O3 C19 C24 C23 178.9(4) . . . . ?
C20 C19 C24 C23 1.3(7) . . . . ?
O3 C19 C24 C18 -2.2(7) . . . . ?
C20 C19 C24 C18 -179.8(5) . . . . ?
C2 N1 C28 C29 -138.0(4) . . . . ?
C15 N1 C28 C29 92.6(5) . . . . ?
Cd1 N1 C28 C29 -16.1(5) . . . . ?
C36 N4 C29 C30 -0.8(7) . . . . ?
Cd1 N4 C29 C30 175.5(3) . . . . ?
C36 N4 C29 C28 176.2(4) . . . . ?
Cd1 N4 C29 C28 -7.5(5) . . . . ?
N1 C28 C29 N4 16.7(6) . . . . ?
N1 C28 C29 C30 -166.2(4) . . . . ?
N4 C29 C30 C31 0.2(7) . . . . ?
C28 C29 C30 C31 -176.9(4) . . . . ?
C29 C30 C31 C37 -0.6(7) . . . . ?
C38 O6 C32 C33 -83.8(6) . . . . ?
C38 O6 C32 C37 97.3(6) . . . . ?
O6 C32 C33 O7 5.9(7) . . . . ?
C37 C32 C33 O7 -175.2(4) . . . . ?
O6 C32 C33 C34 -176.4(4) . . . . ?
C37 C32 C33 C34 2.5(7) . . . . ?
C39 O7 C33 C32 -104.5(5) . . . . ?
C39 O7 C33 C34 77.9(6) . . . . ?
C40 O8 C34 C35 3.5(8) . . . . ?
C40 O8 C34 C33 -178.5(5) . . . . ?
C32 C33 C34 C35 -2.6(7) . . . . ?
O7 C33 C34 C35 175.0(5) . . . . ?
C32 C33 C34 O8 179.3(5) . . . . ?
O7 C33 C34 O8 -3.0(7) . . . . ?
O8 C34 C35 C36 178.4(5) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C29 N4 C36 C35 -178.4(4) . . . . ?
Cd1 N4 C36 C35 5.5(6) . . . . ?
C29 N4 C36 C37 1.9(6) . . . . ?
Cd1 N4 C36 C37 -174.3(3) . . . . ?
C34 C35 C36 N4 -178.0(4) . . . . ?
C34 C35 C36 C37 1.7(7) . . . . ?
C30 C31 C37 C32 -178.5(5) . . . . ?
C30 C31 C37 C36 1.6(7) . . . . ?
O6 C32 C37 C31 -1.2(7) . . . . ?
C33 C32 C37 C31 179.9(5) . . . . ?
O6 C32 C37 C36 178.7(4) . . . . ?
C33 C32 C37 C36 -0.2(7) . . . . ?
N4 C36 C37 C31 -2.3(7) . . . . ?
C35 C36 C37 C31 178.0(4) . . . . ?
N4 C36 C37 C32 177.9(4) . . . . ?
C35 C36 C37 C32 -1.9(6) . . . . ?
C10 N2 C41 C42 -139.7(4) . . . . ?
C54 N2 C41 C42 89.6(5) . . . . ?
Cd2 N2 C41 C42 -19.6(5) . . . . ?
C49 N5 C42 C43 -1.2(7) . . . . ?
Cd2 N5 C42 C43 173.5(4) . . . . ?
C49 N5 C42 C41 174.6(4) . . . . ?
Cd2 N5 C42 C41 -10.7(6) . . . . ?
N2 C41 C42 N5 21.5(6) . . . . ?
N2 C41 C42 C43 -162.5(4) . . . . ?
N5 C42 C43 C44 0.1(7) . . . . ?
C41 C42 C43 C44 -175.8(5) . . . . ?
C42 C43 C44 C50 -0.1(7) . . . . ?
C51 O9 C45 C46 -82.2(6) . . . . ?
C51 O9 C45 C50 99.7(6) . . . . ?
O9 C45 C46 O10 7.5(7) . . . . ?
C50 C45 C46 O10 -174.5(4) . . . . ?
O9 C45 C46 C47 -176.4(4) . . . . ?
C50 C45 C46 C47 1.7(7) . . . . ?
C52 O10 C46 C45 -110.4(6) . . . . ?
C52 O10 C46 C47 73.4(7) . . . . ?
C53 O11 C47 C48 -3.2(8) . . . . ?
C53 O11 C47 C46 176.6(6) . . . . ?
C45 C46 C47 O11 178.6(5) . . . . ?
O10 C46 C47 O11 -5.3(7) . . . . ?
C45 C46 C47 C48 -1.6(8) . . . . ?
O10 C46 C47 C48 174.5(5) . . . . ?
O11 C47 C48 C49 -179.8(5) . . . . ?
C46 C47 C48 C49 0.4(7) . . . . ?
C42 N5 C49 C48 -177.4(4) . . . . ?
Cd2 N5 C49 C48 8.3(6) . . . . ?
C42 N5 C49 C50 2.4(6) . . . . ?
Cd2 N5 C49 C50 -171.9(3) . . . . ?
C47 C48 C49 N5 -179.4(4) . . . . ?
C47 C48 C49 C50 0.8(7) . . . . ?
N5 C49 C50 C45 179.5(4) . . . . ?
C48 C49 C50 C45 -0.8(7) . . . . ?
N5 C49 C50 C44 -2.4(7) . . . . ?
C48 C49 C50 C44 177.4(4) . . . . ?
C46 C45 C50 C49 -0.5(7) . . . . ?
O9 C45 C50 C49 177.6(4) . . . . ?
C46 C45 C50 C44 -178.5(5) . . . . ?
O9 C45 C50 C44 -0.5(7) . . . . ?
C43 C44 C50 C49 1.2(7) . . . . ?
C43 C44 C50 C45 179.3(5) . . . . ?
C10 N2 C54 C55 60.8(5) . . . . ?
C41 N2 C54 C55 -170.1(4) . . . . ?
Cd2 N2 C54 C55 -54.6(4) . . . . ?
C62 N6 C55 C56 1.0(7) . . . . ?
Cd2 N6 C55 C56 -174.5(4) . . . . ?
C62 N6 C55 C54 -179.0(4) . . . . ?
Cd2 N6 C55 C54 5.5(5) . . . . ?
N2 C54 C55 N6 36.4(6) . . . . ?
N2 C54 C55 C56 -143.6(4) . . . . ?
N6 C55 C56 C57 1.0(7) . . . . ?
C54 C55 C56 C57 -178.9(5) . . . . ?
C55 C56 C57 C63 -3.2(7) . . . . ?
C64 O12 C58 C59 -51.0(7) . . . . ?
C64 O12 C58 C63 130.4(5) . . . . ?
O12 C58 C59 O13 5.9(8) . . . . ?
C63 C58 C59 O13 -175.5(4) . . . . ?
O12 C58 C59 C60 -176.9(5) . . . . ?
C63 C58 C59 C60 1.6(7) . . . . ?
C65 O13 C59 C58 -93.9(6) . . . . ?
C65 O13 C59 C60 89.0(6) . . . . ?
C66 O14 C60 C61 0.3(7) . . . . ?
C66 O14 C60 C59 -179.9(5) . . . . ?
C58 C59 C60 O14 178.3(4) . . . . ?
O13 C59 C60 O14 -4.4(6) . . . . ?
C58 C59 C60 C61 -1.8(8) . . . . ?
O13 C59 C60 C61 175.4(4) . . . . ?
O14 C60 C61 C62 -179.9(5) . . . . ?
C59 C60 C61 C62 0.3(8) . . . . ?
C55 N6 C62 C61 176.3(4) . . . . ?
Cd2 N6 C62 C61 -9.0(6) . . . . ?
C55 N6 C62 C63 -1.0(7) . . . . ?
Cd2 N6 C62 C63 173.8(3) . . . . ?
C60 C61 C62 N6 -175.8(4) . . . . ?
C60 C61 C62 C63 1.4(7) . . . . ?
C56 C57 C63 C62 3.2(7) . . . . ?
C56 C57 C63 C58 -173.4(5) . . . . ?
N6 C62 C63 C57 -1.1(7) . . . . ?
C61 C62 C63 C57 -178.3(5) . . . . ?
N6 C62 C63 C58 175.6(4) . . . . ?
C61 C62 C63 C58 -1.6(7) . . . . ?
C59 C58 C63 C57 176.6(5) . . . . ?
O12 C58 C63 C57 -4.8(7) . . . . ?
C59 C58 C63 C62 0.0(7) . . . . ?
O12 C58 C63 C62 178.7(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
