# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_2,4,6-triMeTBA-140614-55
_database_code_depnum_ccdc_archive 'CCDC 1017795'
_audit_update_record             
;
2014-08-04 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H39 N'
_chemical_formula_moiety         'C30 H39 N'
_chemical_formula_weight         413.64
_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_
_symmetry_equiv_pos_site_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                   10.2132(4)
_cell_length_b                   30.9988(11)
_cell_length_c                   16.2427(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.006(2)
_cell_angle_gamma                90.0000
_cell_volume                     5122.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7404
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808.00
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.993

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

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            50925
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             11658
_reflns_number_gt                8047
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1480
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11658
_refine_ls_number_parameters     793
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0574P)²+1.6528P] 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         0.19
_refine_diff_density_min         -0.21
_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)
;

#==============================================================================
# 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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.18448(15) 0.11727(5) 0.16374(10) 0.0391(4) Uani 1 4 d . . .
N2 N 0.80778(16) 0.08714(5) 0.55531(10) 0.0419(4) Uani 1 4 d . . .
C1 C 1.3178(2) 0.13208(7) 0.19319(13) 0.0422(4) Uani 1 4 d . . .
C2 C 1.40011(19) 0.14475(6) 0.12397(12) 0.0400(4) Uani 1 4 d . . .
C3 C 1.50702(19) 0.11930(6) 0.10384(12) 0.0413(4) Uani 1 4 d . . .
C4 C 1.5862(2) 0.13402(7) 0.04448(13) 0.0475(5) Uani 1 4 d . . .
C5 C 1.5632(2) 0.17278(7) 0.00376(14) 0.0530(5) Uani 1 4 d . . .
C6 C 1.4551(2) 0.19703(7) 0.02254(14) 0.0525(5) Uani 1 4 d . . .
C7 C 1.3745(2) 0.18389(6) 0.08221(13) 0.0447(5) Uani 1 4 d . . .
C8 C 1.5409(2) 0.07677(7) 0.14527(16) 0.0484(5) Uani 1 4 d . . .
C9 C 1.6526(4) 0.18871(11) -0.0588(2) 0.0775(9) Uani 1 4 d . . .
C10 C 1.2630(2) 0.21297(7) 0.10202(16) 0.0571(6) Uani 1 4 d . . .
C11 C 1.1023(2) 0.11369(7) 0.23383(13) 0.0433(4) Uani 1 4 d . . .
C12 C 1.07212(19) 0.15691(6) 0.27079(12) 0.0415(4) Uani 1 4 d . . .
C13 C 0.9856(2) 0.18524(7) 0.22606(13) 0.0479(5) Uani 1 4 d . . .
C14 C 0.9606(3) 0.22534(7) 0.25958(16) 0.0582(6) Uani 1 4 d . . .
C15 C 1.0196(3) 0.23814(8) 0.33565(17) 0.0634(6) Uani 1 4 d . . .
C16 C 1.1024(3) 0.20960(8) 0.37971(15) 0.0567(6) Uani 1 4 d . . .
C17 C 1.1292(2) 0.16886(7) 0.34922(13) 0.0466(5) Uani 1 4 d . . .
C18 C 0.9171(2) 0.17279(8) 0.14321(14) 0.0601(6) Uani 1 4 d . . .
C19 C 0.9937(4) 0.28250(9) 0.3696(2) 0.0961(10) Uani 1 4 d . . .
C20 C 1.2172(3) 0.13896(9) 0.40229(15) 0.0558(6) Uani 1 4 d . . .
C21 C 1.1922(2) 0.07479(6) 0.12302(13) 0.0412(4) Uani 1 4 d . . .
C22 C 1.06075(19) 0.06034(6) 0.08261(11) 0.0386(4) Uani 1 4 d . . .
C23 C 1.0101(2) 0.08002(6) 0.00843(12) 0.0414(4) Uani 1 4 d . . .
C24 C 0.8881(2) 0.06756(6) -0.02804(13) 0.0444(5) Uani 1 4 d . . .
C25 C 0.8149(2) 0.03523(6) 0.00540(12) 0.0426(4) Uani 1 4 d . . .
C26 C 0.8685(2) 0.01531(6) 0.07691(12) 0.0419(4) Uani 1 4 d . . .
C27 C 0.98883(19) 0.02727(6) 0.11661(11) 0.0396(4) Uani 1 4 d . . .
C28 C 1.0888(2) 0.11326(7) -0.03412(14) 0.0548(5) Uani 1 4 d . . .
C29 C 0.6844(2) 0.02126(9) -0.03560(16) 0.0536(5) Uani 1 4 d . . .
C30 C 1.0383(3) 0.00294(8) 0.19380(14) 0.0494(5) Uani 1 4 d . . .
C31 C 0.9325(2) 0.09533(7) 0.51824(13) 0.0434(4) Uani 1 4 d . . .
C32 C 1.03302(19) 0.11789(6) 0.57634(12) 0.0414(4) Uani 1 4 d . . .
C33 C 1.1454(2) 0.09637(7) 0.61137(13) 0.0461(5) Uani 1 4 d . . .
C34 C 1.2360(2) 0.11848(8) 0.66449(15) 0.0542(6) Uani 1 4 d . . .
C35 C 1.2179(2) 0.16133(8) 0.68504(15) 0.0592(6) Uani 1 4 d . . .
C36 C 1.1084(2) 0.18237(8) 0.64856(15) 0.0539(5) Uani 1 4 d . . .
C37 C 1.0163(2) 0.16189(7) 0.59393(13) 0.0459(5) Uani 1 4 d . . .
C38 C 1.1743(3) 0.04973(9) 0.59228(19) 0.0603(6) Uani 1 4 d . . .
C39 C 1.3160(3) 0.18431(10) 0.7447(2) 0.0903(10) Uani 1 4 d . . .
C40 C 0.9022(2) 0.18731(7) 0.55362(15) 0.0534(5) Uani 1 4 d . . .
C41 C 0.7037(2) 0.07395(7) 0.49147(13) 0.0457(5) Uani 1 4 d . . .
C42 C 0.66504(19) 0.11049(6) 0.43228(12) 0.0426(4) Uani 1 4 d . . .
C43 C 0.5864(2) 0.14396(7) 0.45853(13) 0.0482(5) Uani 1 4 d . . .
C44 C 0.5569(2) 0.17880(7) 0.40600(14) 0.0519(5) Uani 1 4 d . . .
C45 C 0.6024(2) 0.18136(7) 0.32790(14) 0.0518(5) Uani 1 4 d . . .
C46 C 0.6767(2) 0.14751(7) 0.30232(13) 0.0481(5) Uani 1 4 d . . .
C47 C 0.7090(2) 0.11185(7) 0.35253(12) 0.0439(5) Uani 1 4 d . . .
C48 C 0.5321(3) 0.14282(11) 0.54201(16) 0.0641(7) Uani 1 4 d . . .
C49 C 0.5727(4) 0.21987(9) 0.2728(2) 0.0686(7) Uani 1 4 d . . .
C50 C 0.7912(3) 0.07676(8) 0.31898(16) 0.0538(5) Uani 1 4 d . . .
C51 C 0.8255(2) 0.05385(7) 0.62049(13) 0.0452(5) Uani 1 4 d . . .
C52 C 0.7119(2) 0.05220(7) 0.67359(13) 0.0481(5) Uani 1 4 d . . .
C53 C 0.6220(2) 0.01783(8) 0.66839(15) 0.0585(6) Uani 1 4 d . . .
C54 C 0.5199(3) 0.01802(10) 0.71863(19) 0.0716(8) Uani 1 4 d . . .
C55 C 0.5021(2) 0.05087(11) 0.77376(18) 0.0727(8) Uani 1 4 d . . .
C56 C 0.5930(2) 0.08468(10) 0.77964(16) 0.0630(7) Uani 1 4 d . . .
C57 C 0.6979(2) 0.08559(7) 0.73019(13) 0.0495(5) Uani 1 4 d . . .
C58 C 0.6345(4) -0.02017(9) 0.6111(2) 0.0796(9) Uani 1 4 d . . .
C59 C 0.3912(3) 0.05029(13) 0.8294(2) 0.1064(13) Uani 1 4 d . . .
C60 C 0.7956(3) 0.12184(9) 0.74125(17) 0.0591(6) Uani 1 4 d . . .
H1 H 1.3060(19) 0.1579(7) 0.2326(13) 0.047(6) Uiso 1 4 d . . .
H2 H 1.365(2) 0.1088(7) 0.2315(13) 0.051(6) Uiso 1 4 d . . .
H3 H 1.664(2) 0.1163(7) 0.0331(13) 0.049(6) Uiso 1 4 d . . .
H4 H 1.430(2) 0.2256(8) -0.0072(14) 0.059(6) Uiso 1 4 d . . .
H5 H 1.625(3) 0.0661(8) 0.1275(16) 0.074(8) Uiso 1 4 d . . .
H6 H 1.549(2) 0.0800(8) 0.2064(17) 0.071(8) Uiso 1 4 d . . .
H7 H 1.473(2) 0.0548(8) 0.1315(14) 0.063(7) Uiso 1 4 d . . .
H8 H 1.733(4) 0.1690(13) -0.064(2) 0.134(14) Uiso 1 4 d . . .
H9 H 1.607(4) 0.1877(13) -0.117(3) 0.145(16) Uiso 1 4 d . . .
H10 H 1.681(3) 0.2165(12) -0.045(2) 0.111(12) Uiso 1 4 d . . .
H10A H 1.17896 0.19863 0.08626 0.0686 Uiso 1 4 calc R . .
H10B H 1.26738 0.24004 0.07124 0.0686 Uiso 1 4 calc R . .
H10C H 1.27007 0.2191 0.16143 0.0686 Uiso 1 4 calc R . .
H14 H 1.018(2) 0.0989(7) 0.2095(13) 0.049(6) Uiso 1 4 d . . .
H15 H 1.150(2) 0.0920(7) 0.2790(14) 0.054(6) Uiso 1 4 d . . .
H16 H 0.896(2) 0.2453(8) 0.2253(15) 0.070(7) Uiso 1 4 d . . .
H17 H 1.151(2) 0.2168(8) 0.4374(16) 0.068(7) Uiso 1 4 d . . .
H18A H 0.84825 0.19394 0.12703 0.0721 Uiso 1 4 calc R . .
H18B H 0.87742 0.14415 0.14725 0.0721 Uiso 1 4 calc R . .
H18C H 0.98103 0.17219 0.10163 0.0721 Uiso 1 4 calc R . .
H19A H 1.0766 0.29849 0.37793 0.1154 Uiso 1 4 calc R . .
H19B H 0.9552 0.27962 0.42253 0.1154 Uiso 1 4 calc R . .
H19C H 0.9326 0.29811 0.3304 0.1154 Uiso 1 4 calc R . .
H24 H 1.242(2) 0.1519(8) 0.4560(17) 0.073(8) Uiso 1 4 d . . .
H25 H 1.172(3) 0.1108(9) 0.4118(16) 0.077(8) Uiso 1 4 d . . .
H26 H 1.297(2) 0.1304(8) 0.3750(15) 0.063(7) Uiso 1 4 d . . .
H27 H 1.2569(19) 0.0785(6) 0.0790(12) 0.038(5) Uiso 1 4 d . . .
H28 H 1.2315(19) 0.0521(6) 0.1676(12) 0.041(5) Uiso 1 4 d . . .
H28A H 1.11672 0.13618 0.0051 0.0658 Uiso 1 4 calc R . .
H28B H 1.03432 0.12565 -0.0809 0.0658 Uiso 1 4 calc R . .
H28C H 1.16638 0.09952 -0.05417 0.0658 Uiso 1 4 calc R . .
H29 H 0.853(2) 0.0818(7) -0.0804(13) 0.049(6) Uiso 1 4 d . . .
H30 H 0.8193(19) -0.0079(7) 0.1015(12) 0.043(5) Uiso 1 4 d . . .
H34 H 0.620(3) 0.0421(9) -0.0267(17) 0.083(9) Uiso 1 4 d . . .
H35 H 0.649(3) -0.0074(10) -0.0090(18) 0.092(9) Uiso 1 4 d . . .
H36 H 0.687(3) 0.0176(9) -0.0944(18) 0.082(8) Uiso 1 4 d . . .
H37 H 0.976(3) -0.0196(9) 0.2020(16) 0.079(8) Uiso 1 4 d . . .
H38 H 1.122(3) -0.0120(8) 0.1887(15) 0.065(7) Uiso 1 4 d . . .
H39 H 1.056(3) 0.0215(9) 0.2433(18) 0.083(8) Uiso 1 4 d . . .
H39A H 1.27961 0.21212 0.76014 0.1084 Uiso 1 4 calc R . .
H39B H 1.39758 0.18914 0.71842 0.1084 Uiso 1 4 calc R . .
H39C H 1.33461 0.1666 0.79434 0.1084 Uiso 1 4 calc R . .
H40 H 0.9108(19) 0.1136(6) 0.4670(13) 0.042(5) Uiso 1 4 d . . .
H40A H 0.9084 0.21731 0.57259 0.0640 Uiso 1 4 calc R . .
H40B H 0.8196 0.1747 0.56862 0.0640 Uiso 1 4 calc R . .
H40C H 0.90457 0.18643 0.49345 0.0640 Uiso 1 4 calc R . .
H41 H 0.968(2) 0.0663(7) 0.4937(14) 0.056(6) Uiso 1 4 d . . .
H42 H 1.316(2) 0.1032(8) 0.6867(15) 0.068(7) Uiso 1 4 d . . .
H43 H 1.091(2) 0.2130(8) 0.6608(15) 0.068(7) Uiso 1 4 d . . .
H44 H 1.108(3) 0.0307(9) 0.6125(17) 0.086(9) Uiso 1 4 d . . .
H45 H 1.260(3) 0.0416(9) 0.6179(17) 0.085(9) Uiso 1 4 d . . .
H46 H 1.178(3) 0.0459(9) 0.5335(19) 0.082(9) Uiso 1 4 d . . .
H53 H 0.735(2) 0.0474(8) 0.4617(14) 0.056(6) Uiso 1 4 d . . .
H54 H 0.622(2) 0.0646(7) 0.5238(13) 0.048(6) Uiso 1 4 d . . .
H55 H 0.501(2) 0.2022(8) 0.4245(14) 0.063(7) Uiso 1 4 d . . .
H56 H 0.706(2) 0.1488(7) 0.2456(14) 0.055(6) Uiso 1 4 d . . .
H57 H 0.466(3) 0.1167(11) 0.5448(19) 0.107(11) Uiso 1 4 d . . .
H58 H 0.486(3) 0.1697(10) 0.5532(17) 0.088(9) Uiso 1 4 d . . .
H59 H 0.597(3) 0.1383(8) 0.5880(17) 0.074(8) Uiso 1 4 d . . .
H59A H 0.41213 0.03001 0.87491 0.1277 Uiso 1 4 calc R . .
H59B H 0.30986 0.04122 0.79755 0.1277 Uiso 1 4 calc R . .
H59C H 0.37945 0.07926 0.85176 0.1277 Uiso 1 4 calc R . .
H60 H 0.486(3) 0.2313(10) 0.2878(18) 0.093(10) Uiso 1 4 d . . .
H61 H 0.639(4) 0.2438(12) 0.281(2) 0.119(12) Uiso 1 4 d . . .
H62 H 0.563(3) 0.2125(10) 0.215(2) 0.102(11) Uiso 1 4 d . . .
H63 H 0.748(2) 0.0486(9) 0.3232(15) 0.070(7) Uiso 1 4 d . . .
H64 H 0.875(3) 0.0737(8) 0.3525(17) 0.077(8) Uiso 1 4 d . . .
H65 H 0.804(3) 0.0822(8) 0.2588(18) 0.076(8) Uiso 1 4 d . . .
H66 H 0.908(2) 0.0614(6) 0.6539(13) 0.046(6) Uiso 1 4 d . . .
H67 H 0.8408(18) 0.0238(6) 0.5918(12) 0.039(5) Uiso 1 4 d . . .
H68 H 0.457(3) -0.0079(9) 0.7143(15) 0.075(8) Uiso 1 4 d . . .
H69 H 0.584(2) 0.1108(8) 0.8198(16) 0.068(8) Uiso 1 4 d . . .
H70 H 0.629(3) -0.0113(10) 0.549(2) 0.097(10) Uiso 1 4 d . . .
H71 H 0.727(3) -0.0362(11) 0.622(2) 0.111(11) Uiso 1 4 d . . .
H72 H 0.566(3) -0.0402(11) 0.6192(18) 0.099(10) Uiso 1 4 d . . .
H76 H 0.804(3) 0.1358(9) 0.6898(19) 0.086(9) Uiso 1 4 d . . .
H77 H 0.886(3) 0.1119(11) 0.760(2) 0.107(11) Uiso 1 4 d . . .
H78 H 0.770(3) 0.1445(9) 0.7790(19) 0.085(9) Uiso 1 4 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  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.476(3) yes . .
N1 C11 1.476(3) yes . .
N1 C21 1.479(2) yes . .
N2 C31 1.478(3) yes . .
N2 C41 1.476(3) yes . .
N2 C51 1.478(3) yes . .
C1 C2 1.513(3) yes . .
C2 C3 1.408(3) yes . .
C2 C7 1.403(3) yes . .
C3 C4 1.389(3) yes . .
C3 C8 1.507(3) yes . .
C4 C5 1.382(3) yes . .
C5 C6 1.391(3) yes . .
C5 C9 1.508(5) yes . .
C6 C7 1.387(3) yes . .
C7 C10 1.509(3) yes . .
C11 C12 1.511(3) yes . .
C12 C13 1.403(3) yes . .
C12 C17 1.404(3) yes . .
C13 C14 1.390(3) yes . .
C13 C18 1.512(3) yes . .
C14 C15 1.385(4) yes . .
C15 C16 1.380(4) yes . .
C15 C19 1.514(4) yes . .
C16 C17 1.392(3) yes . .
C17 C20 1.508(3) yes . .
C21 C22 1.510(3) yes . .
C22 C23 1.408(3) yes . .
C22 C27 1.402(3) yes . .
C23 C24 1.387(3) yes . .
C23 C28 1.510(3) yes . .
C24 C25 1.389(3) yes . .
C25 C26 1.385(3) yes . .
C25 C29 1.501(3) yes . .
C26 C27 1.387(3) yes . .
C27 C30 1.512(3) yes . .
C31 C32 1.505(3) yes . .
C32 C33 1.405(3) yes . .
C32 C37 1.407(3) yes . .
C33 C34 1.389(3) yes . .
C33 C38 1.513(4) yes . .
C34 C35 1.386(4) yes . .
C35 C36 1.383(3) yes . .
C35 C39 1.511(4) yes . .
C36 C37 1.389(3) yes . .
C37 C40 1.508(3) yes . .
C41 C42 1.516(3) yes . .
C42 C43 1.401(3) yes . .
C42 C47 1.408(3) yes . .
C43 C44 1.393(3) yes . .
C43 C48 1.510(4) yes . .
C44 C45 1.391(3) yes . .
C45 C46 1.380(3) yes . .
C45 C49 1.506(4) yes . .
C46 C47 1.396(3) yes . .
C47 C50 1.505(3) yes . .
C51 C52 1.506(3) yes . .
C52 C53 1.404(3) yes . .
C52 C57 1.400(3) yes . .
C53 C54 1.380(4) yes . .
C53 C58 1.513(4) yes . .
C54 C55 1.379(4) yes . .
C55 C56 1.398(4) yes . .
C55 C59 1.509(4) yes . .
C56 C57 1.395(3) yes . .
C57 C60 1.503(4) yes . .
C1 H1 1.04(2) no . .
C1 H2 1.04(2) no . .
C4 H3 1.00(2) no . .
C6 H4 1.03(2) no . .
C8 H5 0.99(3) no . .
C8 H6 1.00(3) no . .
C8 H7 0.98(2) no . .
C9 H8 1.03(4) no . .
C9 H9 1.02(4) no . .
C9 H10 0.93(4) no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H14 1.02(2) no . .
C11 H15 1.08(2) no . .
C14 H16 1.03(2) no . .
C16 H17 1.04(2) no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H24 0.97(3) no . .
C20 H25 1.00(3) no . .
C20 H26 1.00(3) no . .
C21 H27 1.02(2) no . .
C21 H28 1.062(19) no . .
C24 H29 1.00(2) no . .
C26 H30 0.98(2) no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H34 0.94(3) no . .
C29 H35 1.06(3) no . .
C29 H36 0.96(3) no . .
C30 H37 0.96(3) no . .
C30 H38 0.98(3) no . .
C30 H39 0.99(3) no . .
C31 H40 1.02(2) no . .
C31 H41 1.06(2) no . .
C34 H42 0.98(2) no . .
C36 H43 0.99(3) no . .
C38 H44 0.98(3) no . .
C38 H45 0.97(3) no . .
C38 H46 0.97(3) no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H53 1.02(2) no . .
C41 H54 1.06(2) no . .
C44 H55 0.98(2) no . .
C46 H56 0.99(2) no . .
C48 H57 1.06(3) no . .
C48 H58 0.98(3) no . .
C48 H59 0.97(3) no . .
C49 H60 1.00(3) no . .
C49 H61 1.01(4) no . .
C49 H62 0.96(3) no . .
C50 H63 0.98(3) no . .
C50 H64 0.97(3) no . .
C50 H65 1.01(3) no . .
C51 H66 0.99(2) no . .
C51 H67 1.06(2) no . .
C54 H68 1.03(3) no . .
C56 H69 1.05(3) no . .
C58 H70 1.04(3) no . .
C58 H71 1.07(3) no . .
C58 H72 0.95(3) no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .
C60 H76 0.95(3) no . .
C60 H77 0.99(3) no . .
C60 H78 0.98(3) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 N1 C11 110.11(15) yes . . .
C1 N1 C21 109.75(15) yes . . .
C11 N1 C21 109.52(15) yes . . .
C31 N2 C41 110.77(16) yes . . .
C31 N2 C51 110.82(15) yes . . .
C41 N2 C51 110.21(15) yes . . .
N1 C1 C2 113.35(16) yes . . .
C1 C2 C3 121.28(17) yes . . .
C1 C2 C7 119.43(18) yes . . .
C3 C2 C7 119.18(18) yes . . .
C2 C3 C4 119.18(18) yes . . .
C2 C3 C8 122.60(19) yes . . .
C4 C3 C8 118.21(19) yes . . .
C3 C4 C5 122.2(2) yes . . .
C4 C5 C6 118.0(2) yes . . .
C4 C5 C9 121.3(2) yes . . .
C6 C5 C9 120.6(2) yes . . .
C5 C6 C7 121.7(2) yes . . .
C2 C7 C6 119.66(19) yes . . .
C2 C7 C10 121.70(19) yes . . .
C6 C7 C10 118.61(18) yes . . .
N1 C11 C12 112.90(17) yes . . .
C11 C12 C13 119.37(17) yes . . .
C11 C12 C17 120.78(17) yes . . .
C13 C12 C17 119.84(18) yes . . .
C12 C13 C14 119.08(19) yes . . .
C12 C13 C18 121.54(19) yes . . .
C14 C13 C18 119.4(2) yes . . .
C13 C14 C15 121.7(2) yes . . .
C14 C15 C16 118.6(2) yes . . .
C14 C15 C19 120.6(2) yes . . .
C16 C15 C19 120.8(2) yes . . .
C15 C16 C17 121.8(2) yes . . .
C12 C17 C16 118.92(19) yes . . .
C12 C17 C20 122.4(2) yes . . .
C16 C17 C20 118.7(2) yes . . .
N1 C21 C22 112.22(16) yes . . .
C21 C22 C23 119.31(17) yes . . .
C21 C22 C27 121.48(16) yes . . .
C23 C22 C27 119.21(17) yes . . .
C22 C23 C24 119.59(18) yes . . .
C22 C23 C28 121.13(18) yes . . .
C24 C23 C28 119.23(18) yes . . .
C23 C24 C25 121.88(18) yes . . .
C24 C25 C26 117.56(18) yes . . .
C24 C25 C29 121.48(19) yes . . .
C26 C25 C29 120.93(19) yes . . .
C25 C26 C27 122.66(18) yes . . .
C22 C27 C26 119.04(17) yes . . .
C22 C27 C30 122.88(18) yes . . .
C26 C27 C30 118.05(18) yes . . .
N2 C31 C32 112.92(17) yes . . .
C31 C32 C33 121.47(18) yes . . .
C31 C32 C37 119.33(17) yes . . .
C33 C32 C37 119.16(18) yes . . .
C32 C33 C34 119.6(2) yes . . .
C32 C33 C38 122.52(19) yes . . .
C34 C33 C38 117.9(2) yes . . .
C33 C34 C35 121.8(2) yes . . .
C34 C35 C36 117.9(2) yes . . .
C34 C35 C39 120.8(2) yes . . .
C36 C35 C39 121.3(2) yes . . .
C35 C36 C37 122.4(2) yes . . .
C32 C37 C36 119.05(19) yes . . .
C32 C37 C40 121.40(18) yes . . .
C36 C37 C40 119.5(2) yes . . .
N2 C41 C42 111.74(17) yes . . .
C41 C42 C43 119.02(18) yes . . .
C41 C42 C47 121.29(18) yes . . .
C43 C42 C47 119.67(18) yes . . .
C42 C43 C44 119.1(2) yes . . .
C42 C43 C48 121.4(2) yes . . .
C44 C43 C48 119.4(2) yes . . .
C43 C44 C45 122.1(2) yes . . .
C44 C45 C46 117.9(2) yes . . .
C44 C45 C49 121.4(2) yes . . .
C46 C45 C49 120.8(2) yes . . .
C45 C46 C47 122.3(2) yes . . .
C42 C47 C46 118.88(19) yes . . .
C42 C47 C50 122.97(19) yes . . .
C46 C47 C50 118.15(19) yes . . .
N2 C51 C52 112.42(17) yes . . .
C51 C52 C53 121.6(2) yes . . .
C51 C52 C57 118.61(19) yes . . .
C53 C52 C57 119.8(2) yes . . .
C52 C53 C54 119.0(2) yes . . .
C52 C53 C58 122.6(2) yes . . .
C54 C53 C58 118.4(2) yes . . .
C53 C54 C55 122.5(3) yes . . .
C54 C55 C56 118.3(2) yes . . .
C54 C55 C59 121.9(3) yes . . .
C56 C55 C59 119.8(3) yes . . .
C55 C56 C57 121.0(3) yes . . .
C52 C57 C56 119.4(2) yes . . .
C52 C57 C60 121.8(2) yes . . .
C56 C57 C60 118.8(2) yes . . .
N1 C1 H1 106.6(11) no . . .
N1 C1 H2 109.9(12) no . . .
C2 C1 H1 111.1(12) no . . .
C2 C1 H2 111.6(12) no . . .
H1 C1 H2 103.7(16) no . . .
C3 C4 H3 118.1(12) no . . .
C5 C4 H3 119.7(12) no . . .
C5 C6 H4 121.9(13) no . . .
C7 C6 H4 116.4(13) no . . .
C3 C8 H5 109.6(15) no . . .
C3 C8 H6 110.7(14) no . . .
C3 C8 H7 112.1(14) no . . .
H5 C8 H6 109(2) no . . .
H5 C8 H7 108(2) no . . .
H6 C8 H7 107(2) no . . .
C5 C9 H8 113(2) no . . .
C5 C9 H9 111(2) no . . .
C5 C9 H10 110(2) no . . .
H8 C9 H9 102(3) no . . .
H8 C9 H10 109(3) no . . .
H9 C9 H10 111(3) no . . .
C7 C10 H10A 109.463 no . . .
C7 C10 H10B 109.473 no . . .
C7 C10 H10C 109.462 no . . .
H10A C10 H10B 109.480 no . . .
H10A C10 H10C 109.462 no . . .
H10B C10 H10C 109.488 no . . .
N1 C11 H14 104.5(12) no . . .
N1 C11 H15 108.5(12) no . . .
C12 C11 H14 111.0(12) no . . .
C12 C11 H15 112.2(12) no . . .
H14 C11 H15 107.4(16) no . . .
C13 C14 H16 117.1(14) no . . .
C15 C14 H16 121.2(14) no . . .
C15 C16 H17 123.3(13) no . . .
C17 C16 H17 114.9(13) no . . .
C13 C18 H18A 109.475 no . . .
C13 C18 H18B 109.477 no . . .
C13 C18 H18C 109.480 no . . .
H18A C18 H18B 109.467 no . . .
H18A C18 H18C 109.479 no . . .
H18B C18 H18C 109.448 no . . .
C15 C19 H19A 109.475 no . . .
C15 C19 H19B 109.466 no . . .
C15 C19 H19C 109.471 no . . .
H19A C19 H19B 109.470 no . . .
H19A C19 H19C 109.471 no . . .
H19B C19 H19C 109.475 no . . .
C17 C20 H24 110.7(15) no . . .
C17 C20 H25 111.3(15) no . . .
C17 C20 H26 112.3(14) no . . .
H24 C20 H25 108(2) no . . .
H24 C20 H26 111(2) no . . .
H25 C20 H26 104(2) no . . .
N1 C21 H27 106.0(10) no . . .
N1 C21 H28 108.4(11) no . . .
C22 C21 H27 109.5(11) no . . .
C22 C21 H28 111.7(10) no . . .
H27 C21 H28 108.9(15) no . . .
C23 C24 H29 119.0(12) no . . .
C25 C24 H29 119.1(12) no . . .
C25 C26 H30 119.2(11) no . . .
C27 C26 H30 118.1(11) no . . .
C23 C28 H28A 109.476 no . . .
C23 C28 H28B 109.482 no . . .
C23 C28 H28C 109.468 no . . .
H28A C28 H28B 109.463 no . . .
H28A C28 H28C 109.462 no . . .
H28B C28 H28C 109.476 no . . .
C25 C29 H34 109.7(17) no . . .
C25 C29 H35 112.2(15) no . . .
C25 C29 H36 111.9(16) no . . .
H34 C29 H35 104(2) no . . .
H34 C29 H36 108(2) no . . .
H35 C29 H36 110(2) no . . .
C27 C30 H37 107.4(15) no . . .
C27 C30 H38 113.3(14) no . . .
C27 C30 H39 114.1(16) no . . .
H37 C30 H38 105(2) no . . .
H37 C30 H39 113(2) no . . .
H38 C30 H39 104(2) no . . .
N2 C31 H40 107.2(11) no . . .
N2 C31 H41 110.1(12) no . . .
C32 C31 H40 110.1(11) no . . .
C32 C31 H41 113.1(12) no . . .
H40 C31 H41 102.8(17) no . . .
C33 C34 H42 118.4(14) no . . .
C35 C34 H42 119.8(14) no . . .
C35 C36 H43 121.1(13) no . . .
C37 C36 H43 116.5(13) no . . .
C33 C38 H44 111.0(18) no . . .
C33 C38 H45 110.3(17) no . . .
C33 C38 H46 110.2(16) no . . .
H44 C38 H45 109(2) no . . .
H44 C38 H46 110(2) no . . .
H45 C38 H46 106(2) no . . .
C35 C39 H39A 109.469 no . . .
C35 C39 H39B 109.476 no . . .
C35 C39 H39C 109.482 no . . .
H39A C39 H39B 109.450 no . . .
H39A C39 H39C 109.471 no . . .
H39B C39 H39C 109.478 no . . .
C37 C40 H40A 109.472 no . . .
C37 C40 H40B 109.468 no . . .
C37 C40 H40C 109.470 no . . .
H40A C40 H40B 109.475 no . . .
H40A C40 H40C 109.480 no . . .
H40B C40 H40C 109.462 no . . .
N2 C41 H53 108.5(12) no . . .
N2 C41 H54 106.0(11) no . . .
C42 C41 H53 112.2(13) no . . .
C42 C41 H54 110.2(11) no . . .
H53 C41 H54 107.9(17) no . . .
C43 C44 H55 119.0(14) no . . .
C45 C44 H55 118.9(14) no . . .
C45 C46 H56 117.7(13) no . . .
C47 C46 H56 119.9(13) no . . .
C43 C48 H57 110.1(17) no . . .
C43 C48 H58 111.5(17) no . . .
C43 C48 H59 114.6(17) no . . .
H57 C48 H58 109(3) no . . .
H57 C48 H59 105(2) no . . .
H58 C48 H59 107(2) no . . .
C45 C49 H60 105.8(17) no . . .
C45 C49 H61 114(2) no . . .
C45 C49 H62 113.0(19) no . . .
H60 C49 H61 108(3) no . . .
H60 C49 H62 107(3) no . . .
H61 C49 H62 108(3) no . . .
C47 C50 H63 110.4(15) no . . .
C47 C50 H64 110.8(16) no . . .
C47 C50 H65 110.6(15) no . . .
H63 C50 H64 105(2) no . . .
H63 C50 H65 108(2) no . . .
H64 C50 H65 112(2) no . . .
N2 C51 H66 105.8(12) no . . .
N2 C51 H67 108.3(10) no . . .
C52 C51 H66 111.0(13) no . . .
C52 C51 H67 111.8(11) no . . .
H66 C51 H67 107.3(15) no . . .
C53 C54 H68 117.1(15) no . . .
C55 C54 H68 120.5(15) no . . .
C55 C56 H69 121.7(14) no . . .
C57 C56 H69 117.3(14) no . . .
C53 C58 H70 112.8(17) no . . .
C53 C58 H71 112.2(18) no . . .
C53 C58 H72 108.8(19) no . . .
H70 C58 H71 105(3) no . . .
H70 C58 H72 109(2) no . . .
H71 C58 H72 109(3) no . . .
C55 C59 H59A 109.467 no . . .
C55 C59 H59B 109.466 no . . .
C55 C59 H59C 109.471 no . . .
H59A C59 H59B 109.471 no . . .
H59A C59 H59C 109.474 no . . .
H59B C59 H59C 109.477 no . . .
C57 C60 H76 110.1(17) no . . .
C57 C60 H77 113.2(19) no . . .
C57 C60 H78 113.5(17) no . . .
H76 C60 H77 105(3) no . . .
H76 C60 H78 106(2) no . . .
H77 C60 H78 109(2) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 C11 C12 68.01(19) no . . . .
C11 N1 C1 C2 -168.98(14) no . . . .
C1 N1 C21 C22 -173.18(14) no . . . .
C21 N1 C1 C2 70.39(19) no . . . .
C11 N1 C21 C22 65.83(18) no . . . .
C21 N1 C11 C12 -171.22(13) no . . . .
C31 N2 C41 C42 -67.54(19) no . . . .
C41 N2 C31 C32 167.56(14) no . . . .
C31 N2 C51 C52 166.00(14) no . . . .
C51 N2 C31 C32 -69.78(19) no . . . .
C41 N2 C51 C52 -71.01(19) no . . . .
C51 N2 C41 C42 169.45(15) no . . . .
N1 C1 C2 C3 -109.08(18) no . . . .
N1 C1 C2 C7 74.8(2) no . . . .
C1 C2 C3 C4 -174.74(15) no . . . .
C1 C2 C3 C8 4.2(3) no . . . .
C1 C2 C7 C6 175.70(15) no . . . .
C1 C2 C7 C10 -2.7(3) no . . . .
C3 C2 C7 C6 -0.5(3) no . . . .
C3 C2 C7 C10 -178.90(15) no . . . .
C7 C2 C3 C4 1.4(3) no . . . .
C7 C2 C3 C8 -179.63(15) no . . . .
C2 C3 C4 C5 -0.5(3) no . . . .
C8 C3 C4 C5 -179.53(17) no . . . .
C3 C4 C5 C6 -1.2(3) no . . . .
C3 C4 C5 C9 178.35(17) no . . . .
C4 C5 C6 C7 2.2(3) no . . . .
C9 C5 C6 C7 -177.4(2) no . . . .
C5 C6 C7 C2 -1.3(3) no . . . .
C5 C6 C7 C10 177.11(17) no . . . .
N1 C11 C12 C13 70.9(2) no . . . .
N1 C11 C12 C17 -109.34(19) no . . . .
C11 C12 C13 C14 -178.54(16) no . . . .
C11 C12 C13 C18 2.7(3) no . . . .
C11 C12 C17 C16 177.69(16) no . . . .
C11 C12 C17 C20 -3.1(3) no . . . .
C13 C12 C17 C16 -2.6(3) no . . . .
C13 C12 C17 C20 176.67(17) no . . . .
C17 C12 C13 C14 1.7(3) no . . . .
C17 C12 C13 C18 -177.05(17) no . . . .
C12 C13 C14 C15 0.5(3) no . . . .
C18 C13 C14 C15 179.28(19) no . . . .
C13 C14 C15 C16 -1.8(4) no . . . .
C13 C14 C15 C19 178.2(2) no . . . .
C14 C15 C16 C17 0.9(4) no . . . .
C19 C15 C16 C17 -179.1(2) no . . . .
C15 C16 C17 C12 1.3(4) no . . . .
C15 C16 C17 C20 -178.0(2) no . . . .
N1 C21 C22 C23 74.3(2) no . . . .
N1 C21 C22 C27 -106.71(18) no . . . .
C21 C22 C23 C24 -178.59(15) no . . . .
C21 C22 C23 C28 3.9(3) no . . . .
C21 C22 C27 C26 179.96(15) no . . . .
C21 C22 C27 C30 -1.8(3) no . . . .
C23 C22 C27 C26 -1.1(3) no . . . .
C23 C22 C27 C30 177.13(16) no . . . .
C27 C22 C23 C24 2.4(3) no . . . .
C27 C22 C23 C28 -175.09(15) no . . . .
C22 C23 C24 C25 -1.7(3) no . . . .
C28 C23 C24 C25 175.89(17) no . . . .
C23 C24 C25 C26 -0.5(3) no . . . .
C23 C24 C25 C29 -178.55(17) no . . . .
C24 C25 C26 C27 1.9(3) no . . . .
C29 C25 C26 C27 179.97(18) no . . . .
C25 C26 C27 C22 -1.1(3) no . . . .
C25 C26 C27 C30 -179.39(16) no . . . .
N2 C31 C32 C33 108.81(19) no . . . .
N2 C31 C32 C37 -73.3(2) no . . . .
C31 C32 C33 C34 179.76(17) no . . . .
C31 C32 C33 C38 1.0(3) no . . . .
C31 C32 C37 C36 179.05(17) no . . . .
C31 C32 C37 C40 -2.0(3) no . . . .
C33 C32 C37 C36 -3.0(3) no . . . .
C33 C32 C37 C40 175.90(17) no . . . .
C37 C32 C33 C34 1.9(3) no . . . .
C37 C32 C33 C38 -176.88(17) no . . . .
C32 C33 C34 C35 0.8(3) no . . . .
C38 C33 C34 C35 179.6(2) no . . . .
C33 C34 C35 C36 -2.3(4) no . . . .
C33 C34 C35 C39 178.36(19) no . . . .
C34 C35 C36 C37 1.1(4) no . . . .
C39 C35 C36 C37 -179.6(2) no . . . .
C35 C36 C37 C32 1.5(3) no . . . .
C35 C36 C37 C40 -177.4(2) no . . . .
N2 C41 C42 C43 -75.6(2) no . . . .
N2 C41 C42 C47 102.93(19) no . . . .
C41 C42 C43 C44 176.37(15) no . . . .
C41 C42 C43 C48 -4.3(3) no . . . .
C41 C42 C47 C46 -176.32(16) no . . . .
C41 C42 C47 C50 2.9(3) no . . . .
C43 C42 C47 C46 2.2(3) no . . . .
C43 C42 C47 C50 -178.63(16) no . . . .
C47 C42 C43 C44 -2.2(3) no . . . .
C47 C42 C43 C48 177.20(16) no . . . .
C42 C43 C44 C45 0.4(3) no . . . .
C48 C43 C44 C45 -179.01(19) no . . . .
C43 C44 C45 C46 1.4(3) no . . . .
C43 C44 C45 C49 -178.24(17) no . . . .
C44 C45 C46 C47 -1.3(3) no . . . .
C49 C45 C46 C47 178.3(2) no . . . .
C45 C46 C47 C42 -0.4(3) no . . . .
C45 C46 C47 C50 -179.63(18) no . . . .
N2 C51 C52 C53 108.4(2) no . . . .
N2 C51 C52 C57 -72.7(2) no . . . .
C51 C52 C53 C54 179.95(17) no . . . .
C51 C52 C53 C58 1.5(3) no . . . .
C51 C52 C57 C56 179.73(16) no . . . .
C51 C52 C57 C60 -2.3(3) no . . . .
C53 C52 C57 C56 -1.3(3) no . . . .
C53 C52 C57 C60 176.71(17) no . . . .
C57 C52 C53 C54 1.0(3) no . . . .
C57 C52 C53 C58 -177.48(17) no . . . .
C52 C53 C54 C55 0.3(4) no . . . .
C58 C53 C54 C55 178.9(2) no . . . .
C53 C54 C55 C56 -1.3(4) no . . . .
C53 C54 C55 C59 -178.9(2) no . . . .
C54 C55 C56 C57 1.0(4) no . . . .
C59 C55 C56 C57 178.7(2) no . . . .
C55 C56 C57 C52 0.3(3) no . . . .
C55 C56 C57 C60 -177.8(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 3.516(3) no . .
N1 C7 3.199(3) no . .
N1 C10 3.254(3) no . .
N1 C13 3.154(3) no . .
N1 C17 3.500(3) no . .
N1 C18 3.221(3) no . .
N1 C23 3.175(2) no . .
N1 C27 3.478(2) no . .
N1 C28 3.279(3) no . .
N2 C33 3.501(3) no . .
N2 C37 3.173(3) no . .
N2 C40 3.252(3) no . .
N2 C43 3.172(3) no . .
N2 C47 3.446(2) no . .
N2 C48 3.293(3) no . .
N2 C53 3.492(3) no . .
N2 C57 3.144(3) no . .
N2 C60 3.219(3) no . .
C1 C8 3.008(3) no . .
C1 C10 2.941(3) no . .
C1 C12 3.005(3) no . .
C1 C17 3.505(3) no . .
C2 C5 2.812(3) no . .
C2 C21 3.034(3) no . .
C3 C6 2.776(3) no . .
C3 C21 3.537(3) no . .
C4 C7 2.770(3) no . .
C8 C21 3.548(3) no . .
C11 C18 2.935(3) no . .
C11 C20 2.986(3) no . .
C11 C22 2.961(3) no . .
C11 C27 3.429(3) no . .
C11 C30 3.544(3) no . .
C12 C15 2.799(3) no . .
C13 C16 2.775(3) no . .
C14 C17 2.777(3) no . .
C21 C28 2.930(3) no . .
C21 C30 3.012(3) no . .
C22 C25 2.817(3) no . .
C23 C26 2.763(3) no . .
C24 C27 2.778(3) no . .
C31 C38 3.004(4) no . .
C31 C40 2.930(3) no . .
C31 C42 2.995(3) no . .
C31 C47 3.413(3) no . .
C31 C50 3.475(3) no . .
C32 C35 2.813(3) no . .
C32 C51 3.035(3) no . .
C33 C36 2.767(3) no . .
C33 C51 3.538(3) no . .
C34 C37 2.776(3) no . .
C41 C48 2.925(4) no . .
C41 C50 3.015(3) no . .
C41 C52 3.028(3) no . .
C41 C53 3.521(3) no . .
C42 C45 2.814(3) no . .
C43 C46 2.776(3) no . .
C44 C47 2.777(3) no . .
C51 C58 3.007(4) no . .
C51 C60 2.913(4) no . .
C52 C55 2.802(3) no . .
C53 C56 2.782(4) no . .
C54 C57 2.770(4) no . .
C8 C46 3.553(3) no . 1_655
C20 C32 3.589(3) no . .
C21 C29 3.575(3) no . 3_755
C22 C25 3.571(3) no . 3_755
C23 C26 3.534(3) no . 3_755
C24 C27 3.550(3) no . 3_755
C24 C30 3.598(3) no . 3_755
C25 C22 3.571(3) no . 3_755
C25 C27 3.520(3) no . 3_755
C26 C23 3.534(3) no . 3_755
C27 C24 3.550(3) no . 3_755
C27 C25 3.520(3) no . 3_755
C29 C21 3.575(3) no . 3_755
C29 C55 3.591(4) no . 1_554
C30 C24 3.598(3) no . 3_755
C32 C20 3.589(3) no . .
C46 C8 3.553(3) no . 1_455
C55 C29 3.591(4) no . 1_556
N1 H10A 2.8170 no . .
N1 H10C 3.2765 no . .
N1 H18B 3.2333 no . .
N1 H18C 2.8050 no . .
N1 H26 3.55(2) no . .
N1 H28A 2.6741 no . .
N1 H28C 3.5708 no . .
N1 H39 3.54(3) no . .
N2 H40B 2.7247 no . .
N2 H40C 3.4108 no . .
N2 H44 3.58(3) no . .
N2 H59 2.76(3) no . .
N2 H64 3.45(3) no . .
N2 H70 3.55(3) no . .
N2 H76 2.66(3) no . .
N2 H77 3.43(3) no . .
C1 H6 2.85(2) no . .
C1 H7 3.09(2) no . .
C1 H10A 2.9754 no . .
C1 H10C 2.7814 no . .
C1 H14 3.26(2) no . .
C1 H15 2.61(2) no . .
C1 H26 2.98(2) no . .
C1 H27 2.527(19) no . .
C1 H28 2.65(2) no . .
C1 H28A 3.5316 no . .
C2 H3 3.31(2) no . .
C2 H4 3.32(2) no . .
C2 H5 3.35(3) no . .
C2 H6 2.79(2) no . .
C2 H7 2.89(2) no . .
C2 H10A 2.8328 no . .
C2 H10B 3.3308 no . .
C2 H10C 2.7545 no . .
C2 H27 2.589(19) no . .
C2 H28 3.45(2) no . .
C2 H28A 3.3467 no . .
C3 H1 3.28(2) no . .
C3 H2 2.66(2) no . .
C3 H27 2.848(19) no . .
C4 H4 3.33(2) no . .
C4 H5 2.51(3) no . .
C4 H6 3.17(3) no . .
C4 H7 3.10(2) no . .
C4 H8 2.64(4) no . .
C4 H9 3.13(4) no . .
C4 H10 3.14(4) no . .
C6 H3 3.29(2) no . .
C6 H8 3.39(4) no . .
C6 H9 2.87(5) no . .
C6 H10 2.71(4) no . .
C6 H10A 3.0885 no . .
C6 H10B 2.5189 no . .
C6 H10C 3.1423 no . .
C7 H1 2.72(2) no . .
C7 H2 3.37(2) no . .
C7 H27 3.480(19) no . .
C7 H28A 3.1800 no . .
C8 H2 2.58(2) no . .
C8 H3 2.61(2) no . .
C8 H27 3.005(19) no . .
C8 H28 3.301(19) no . .
C9 H3 2.69(2) no . .
C9 H4 2.74(2) no . .
C10 H1 2.73(2) no . .
C10 H4 2.60(2) no . .
C10 H18C 3.1441 no . .
C10 H28A 3.1567 no . .
C11 H1 2.49(2) no . .
C11 H2 2.69(2) no . .
C11 H18B 2.7533 no . .
C11 H18C 2.9949 no . .
C11 H25 2.92(3) no . .
C11 H26 2.95(2) no . .
C11 H27 3.27(2) no . .
C11 H28 2.60(2) no . .
C11 H39 2.90(3) no . .
C12 H1 2.52(2) no . .
C12 H2 3.45(2) no . .
C12 H10A 3.5239 no . .
C12 H10C 3.4038 no . .
C12 H16 3.33(3) no . .
C12 H17 3.32(2) no . .
C12 H18A 3.3266 no . .
C12 H18B 2.7278 no . .
C12 H18C 2.8624 no . .
C12 H24 3.34(3) no . .
C12 H25 2.81(3) no . .
C12 H26 2.85(2) no . .
C13 H1 3.37(2) no . .
C13 H10A 3.1641 no . .
C13 H10C 3.3433 no . .
C13 H14 2.71(2) no . .
C13 H15 3.42(2) no . .
C14 H17 3.35(2) no . .
C14 H18A 2.5432 no . .
C14 H18B 3.1803 no . .
C14 H18C 3.0714 no . .
C14 H19A 3.1375 no . .
C14 H19B 3.1408 no . .
C14 H19C 2.5595 no . .
C16 H16 3.33(2) no . .
C16 H19A 2.7680 no . .
C16 H19B 2.7639 no . .
C16 H19C 3.3070 no . .
C16 H24 2.54(3) no . .
C16 H25 3.18(3) no . .
C16 H26 3.16(2) no . .
C17 H1 2.75(2) no . .
C17 H14 3.27(2) no . .
C17 H15 2.66(2) no . .
C18 H10A 3.0140 no . .
C18 H14 2.70(2) no . .
C18 H16 2.63(3) no . .
C18 H28A 3.3582 no . .
C19 H16 2.72(2) no . .
C19 H17 2.76(2) no . .
C20 H1 3.03(2) no . .
C20 H2 3.40(2) no . .
C20 H15 2.52(2) no . .
C20 H17 2.58(2) no . .
C21 H1 3.29(2) no . .
C21 H2 2.60(2) no . .
C21 H7 2.93(2) no . .
C21 H14 2.47(2) no . .
C21 H15 2.66(2) no . .
C21 H28A 2.7617 no . .
C21 H28C 2.9678 no . .
C21 H38 3.00(2) no . .
C21 H39 2.99(3) no . .
C22 H14 2.45(2) no . .
C22 H15 3.39(2) no . .
C22 H18B 3.4207 no . .
C22 H18C 3.5810 no . .
C22 H28A 2.7503 no . .
C22 H28B 3.3317 no . .
C22 H28C 2.8272 no . .
C22 H29 3.31(2) no . .
C22 H30 3.28(2) no . .
C22 H37 3.31(3) no . .
C22 H38 2.86(2) no . .
C22 H39 2.88(3) no . .
C23 H14 3.31(2) no . .
C23 H18B 3.3774 no . .
C23 H18C 3.2591 no . .
C23 H27 2.676(19) no . .
C23 H28 3.395(19) no . .
C24 H28A 3.1694 no . .
C24 H28B 2.5362 no . .
C24 H28C 3.0737 no . .
C24 H30 3.26(2) no . .
C24 H34 2.85(3) no . .
C24 H35 3.40(3) no . .
C24 H36 2.72(3) no . .
C26 H29 3.28(2) no . .
C26 H34 3.04(3) no . .
C26 H35 2.63(3) no . .
C26 H36 3.21(3) no . .
C26 H37 2.47(3) no . .
C26 H38 3.14(2) no . .
C26 H39 3.18(3) no . .
C27 H14 2.69(2) no . .
C27 H15 3.60(2) no . .
C27 H27 3.27(2) no . .
C27 H28 2.658(19) no . .
C28 H10A 3.3705 no . .
C28 H18C 3.1359 no . .
C28 H27 2.633(19) no . .
C28 H29 2.65(2) no . .
C29 H29 2.69(2) no . .
C29 H30 2.672(19) no . .
C30 H14 2.99(2) no . .
C30 H15 3.25(2) no . .
C30 H28 2.56(2) no . .
C30 H30 2.604(19) no . .
C31 H40B 2.8667 no . .
C31 H40C 2.8633 no . .
C31 H44 3.02(3) no . .
C31 H46 2.93(3) no . .
C31 H53 2.60(2) no . .
C31 H54 3.32(2) no . .
C31 H64 2.79(3) no . .
C31 H66 2.47(2) no . .
C31 H67 2.73(2) no . .
C31 H76 3.42(3) no . .
C32 H40A 3.3329 no . .
C32 H40B 2.7965 no . .
C32 H40C 2.7820 no . .
C32 H42 3.29(2) no . .
C32 H43 3.28(3) no . .
C32 H44 2.86(3) no . .
C32 H45 3.34(3) no . .
C32 H46 2.80(3) no . .
C32 H66 2.56(2) no . .
C32 H67 3.54(2) no . .
C32 H76 3.15(3) no . .
C32 H77 3.46(3) no . .
C33 H40 3.248(19) no . .
C33 H41 2.68(2) no . .
C33 H66 2.79(2) no . .
C34 H39A 3.3041 no . .
C34 H39B 2.8349 no . .
C34 H39C 2.7050 no . .
C34 H43 3.28(3) no . .
C34 H44 3.10(3) no . .
C34 H45 2.52(3) no . .
C34 H46 3.12(3) no . .
C36 H39A 2.5767 no . .
C36 H39B 3.0772 no . .
C36 H39C 3.1982 no . .
C36 H40A 2.5355 no . .
C36 H40B 3.1264 no . .
C36 H40C 3.1276 no . .
C36 H42 3.26(2) no . .
C36 H76 3.55(3) no . .
C37 H40 2.70(2) no . .
C37 H41 3.40(2) no . .
C37 H66 3.47(2) no . .
C37 H76 2.89(3) no . .
C37 H77 3.47(3) no . .
C38 H41 2.58(2) no . .
C38 H42 2.61(2) no . .
C38 H66 3.00(2) no . .
C38 H67 3.500(19) no . .
C39 H42 2.69(2) no . .
C39 H43 2.71(2) no . .
C40 H40 2.69(2) no . .
C40 H43 2.61(2) no . .
C40 H59 3.55(3) no . .
C40 H76 2.97(3) no . .
C41 H40 2.51(2) no . .
C41 H40B 3.5307 no . .
C41 H41 2.71(2) no . .
C41 H57 2.96(3) no . .
C41 H59 2.81(3) no . .
C41 H63 2.92(3) no . .
C41 H64 2.97(3) no . .
C41 H66 3.24(2) no . .
C41 H67 2.577(19) no . .
C41 H70 2.93(3) no . .
C42 H40 2.526(19) no . .
C42 H40B 3.2784 no . .
C42 H40C 3.4770 no . .
C42 H41 3.45(2) no . .
C42 H55 3.30(2) no . .
C42 H56 3.32(2) no . .
C42 H57 2.86(3) no . .
C42 H58 3.35(3) no . .
C42 H59 2.82(3) no . .
C42 H63 2.79(3) no . .
C42 H64 2.84(3) no . .
C42 H65 3.38(3) no . .
C43 H40 3.43(2) no . .
C43 H40B 3.0055 no . .
C43 H40C 3.5057 no . .
C43 H53 3.36(2) no . .
C43 H54 2.69(2) no . .
C44 H40B 3.5991 no . .
C44 H56 3.27(2) no . .
C44 H57 3.17(3) no . .
C44 H58 2.57(3) no . .
C44 H59 3.21(3) no . .
C44 H60 2.57(3) no . .
C44 H61 3.03(4) no . .
C44 H62 3.28(4) no . .
C46 H40 3.586(19) no . .
C46 H55 3.26(2) no . .
C46 H60 3.24(3) no . .
C46 H61 3.02(4) no . .
C46 H62 2.67(3) no . .
C46 H63 3.16(3) no . .
C46 H64 3.11(3) no . .
C46 H65 2.54(3) no . .
C47 H40 2.653(19) no . .
C47 H53 2.67(2) no . .
C47 H54 3.33(2) no . .
C48 H40B 3.0925 no . .
C48 H54 2.62(2) no . .
C48 H55 2.65(2) no . .
C48 H76 3.51(3) no . .
C49 H55 2.68(2) no . .
C49 H56 2.65(2) no . .
C50 H40 2.84(2) no . .
C50 H41 3.25(2) no . .
C50 H53 2.60(2) no . .
C50 H56 2.64(2) no . .
C51 H40 3.28(2) no . .
C51 H41 2.65(2) no . .
C51 H44 2.99(3) no . .
C51 H53 2.67(2) no . .
C51 H54 2.51(2) no . .
C51 H59 3.52(3) no . .
C51 H70 3.01(3) no . .
C51 H71 2.97(3) no . .
C51 H76 2.79(3) no . .
C51 H77 2.91(3) no . .
C52 H53 3.47(2) no . .
C52 H54 2.55(2) no . .
C52 H59 3.19(3) no . .
C52 H68 3.31(3) no . .
C52 H69 3.35(3) no . .
C52 H70 2.89(3) no . .
C52 H71 2.87(3) no . .
C52 H72 3.31(3) no . .
C52 H76 2.76(3) no . .
C52 H77 2.85(3) no . .
C52 H78 3.36(3) no . .
C53 H54 2.76(2) no . .
C53 H66 3.25(2) no . .
C53 H67 2.66(2) no . .
C54 H59A 2.8774 no . .
C54 H59B 2.6908 no . .
C54 H59C 3.2981 no . .
C54 H69 3.35(3) no . .
C54 H70 3.19(3) no . .
C54 H71 3.21(4) no . .
C54 H72 2.50(3) no . .
C56 H59 3.53(3) no . .
C56 H59A 3.0293 no . .
C56 H59B 3.2260 no . .
C56 H59C 2.5694 no . .
C56 H68 3.32(3) no . .
C56 H76 3.13(3) no . .
C56 H77 3.15(4) no . .
C56 H78 2.59(3) no . .
C57 H54 3.44(2) no . .
C57 H59 2.94(3) no . .
C57 H66 2.68(2) no . .
C57 H67 3.38(2) no . .
C58 H53 3.43(2) no . .
C58 H54 2.98(2) no . .
C58 H67 2.551(19) no . .
C58 H68 2.60(3) no . .
C59 H68 2.73(3) no . .
C59 H69 2.73(3) no . .
C60 H40B 3.2753 no . .
C60 H59 3.11(3) no . .
C60 H66 2.67(2) no . .
C60 H69 2.63(3) no . .
H1 H6 3.51(3) no . .
H1 H10A 2.8958 no . .
H1 H10C 2.2346 no . .
H1 H14 3.45(3) no . .
H1 H15 2.74(3) no . .
H1 H26 2.48(3) no . .
H1 H27 3.51(3) no . .
H1 H28 3.51(3) no . .
H2 H5 3.53(4) no . .
H2 H6 2.16(3) no . .
H2 H7 2.65(3) no . .
H2 H14 3.54(3) no . .
H2 H15 2.44(3) no . .
H2 H26 2.58(3) no . .
H2 H27 2.78(3) no . .
H2 H28 2.40(3) no . .
H3 H5 2.24(3) no . .
H3 H6 3.34(4) no . .
H3 H7 3.25(3) no . .
H3 H8 2.42(5) no . .
H3 H9 3.31(5) no . .
H3 H10 3.37(4) no . .
H4 H9 2.89(5) no . .
H4 H10 2.70(4) no . .
H4 H10A 3.2063 no . .
H4 H10B 2.2283 no . .
H4 H10C 3.3175 no . .
H6 H27 3.48(3) no . .
H6 H28 3.36(3) no . .
H7 H27 2.41(3) no . .
H7 H28 2.59(3) no . .
H10A H18A 3.5012 no . .
H10A H18C 2.2155 no . .
H10A H28A 2.3965 no . .
H10C H18C 3.3574 no . .
H14 H18B 2.1920 no . .
H14 H18C 2.8732 no . .
H14 H25 3.54(3) no . .
H14 H27 3.42(3) no . .
H14 H28 2.75(3) no . .
H14 H39 2.49(3) no . .
H15 H24 3.48(3) no . .
H15 H25 2.23(3) no . .
H15 H26 2.38(3) no . .
H15 H27 3.54(3) no . .
H15 H28 2.40(3) no . .
H15 H38 3.54(3) no . .
H15 H39 2.44(3) no . .
H16 H18A 2.2767 no . .
H16 H18B 3.3820 no . .
H16 H18C 3.2000 no . .
H16 H19A 3.3883 no . .
H16 H19B 3.3804 no . .
H16 H19C 2.3713 no . .
H17 H19A 2.7914 no . .
H17 H19B 2.7840 no . .
H17 H24 2.23(3) no . .
H17 H25 3.32(4) no . .
H17 H26 3.27(3) no . .
H18B H28A 3.5143 no . .
H18C H28A 2.4503 no . .
H18C H28B 3.3836 no . .
H27 H28A 2.5272 no . .
H27 H28C 2.3683 no . .
H28 H37 3.51(3) no . .
H28 H38 2.32(3) no . .
H28 H39 2.45(3) no . .
H28A H29 3.3733 no . .
H28B H29 2.2989 no . .
H28C H29 3.2399 no . .
H29 H34 2.88(4) no . .
H29 H36 2.61(3) no . .
H30 H34 3.18(3) no . .
H30 H35 2.38(3) no . .
H30 H36 3.44(3) no . .
H30 H37 2.21(3) no . .
H30 H38 3.28(3) no . .
H30 H39 3.32(3) no . .
H39A H43 2.3993 no . .
H39B H42 2.8262 no . .
H39B H43 3.2690 no . .
H39C H42 2.6265 no . .
H39C H43 3.4645 no . .
H40 H40B 2.7293 no . .
H40 H40C 2.3002 no . .
H40 H46 3.54(3) no . .
H40 H53 2.72(3) no . .
H40 H54 3.51(3) no . .
H40 H63 3.41(3) no . .
H40 H64 2.24(3) no . .
H40 H65 3.59(3) no . .
H40 H66 3.44(3) no . .
H40 H67 3.55(3) no . .
H40A H43 2.2579 no . .
H40A H76 3.3922 no . .
H40B H43 3.2613 no . .
H40B H58 3.4007 no . .
H40B H59 2.5790 no . .
H40B H76 2.3262 no . .
H40C H43 3.2868 no . .
H41 H44 2.55(4) no . .
H41 H45 3.53(4) no . .
H41 H46 2.27(3) no . .
H41 H53 2.46(3) no . .
H41 H63 3.46(3) no . .
H41 H64 2.42(3) no . .
H41 H66 2.73(3) no . .
H41 H67 2.52(3) no . .
H42 H44 3.25(4) no . .
H42 H45 2.26(4) no . .
H42 H46 3.27(4) no . .
H44 H66 2.40(4) no . .
H44 H67 2.73(3) no . .
H46 H66 3.55(4) no . .
H53 H63 2.26(3) no . .
H53 H64 2.50(4) no . .
H53 H65 3.59(4) no . .
H53 H66 3.48(3) no . .
H53 H67 2.40(3) no . .
H53 H70 2.61(4) no . .
H54 H57 2.32(4) no . .
H54 H58 3.59(4) no . .
H54 H59 2.54(3) no . .
H54 H66 3.45(3) no . .
H54 H67 2.71(3) no . .
H54 H70 2.39(4) no . .
H55 H57 3.33(4) no . .
H55 H58 2.34(4) no . .
H55 H59 3.39(4) no . .
H55 H60 2.39(4) no . .
H55 H61 3.10(4) no . .
H55 H62 3.53(4) no . .
H56 H60 3.51(4) no . .
H56 H61 3.09(4) no . .
H56 H62 2.48(4) no . .
H56 H63 3.37(3) no . .
H56 H64 3.30(3) no . .
H56 H65 2.30(3) no . .
H59 H76 2.57(4) no . .
H59 H78 3.44(4) no . .
H59A H68 2.9344 no . .
H59A H69 3.2280 no . .
H59B H68 2.6023 no . .
H59B H69 3.5251 no . .
H59C H69 2.4009 no . .
H66 H71 3.56(4) no . .
H66 H76 2.63(3) no . .
H66 H77 2.35(4) no . .
H67 H70 2.47(4) no . .
H67 H71 2.27(4) no . .
H67 H72 3.49(4) no . .
H68 H70 3.33(4) no . .
H68 H71 3.36(4) no . .
H68 H72 2.22(4) no . .
H69 H76 3.31(4) no . .
H69 H77 3.32(4) no . .
H69 H78 2.32(4) no . .
C1 H62 3.53(3) no . 1_655
C2 H56 3.55(2) no . 1_655
C2 H62 2.99(3) no . 1_655
C3 H34 3.46(3) no . 1_655
C3 H56 3.07(2) no . 1_655
C3 H62 3.43(3) no . 1_655
C4 H18A 3.4325 no . 1_655
C4 H18B 3.2958 no . 1_655
C4 H34 3.10(3) no . 1_655
C4 H56 3.42(2) no . 1_655
C5 H18A 3.4492 no . 1_655
C5 H69 3.57(3) no . 1_654
C6 H55 3.56(2) no . 4_654
C6 H62 3.26(3) no . 1_655
C7 H62 2.90(3) no . 1_655
C8 H34 3.16(3) no . 1_655
C8 H35 3.54(3) no . 3_755
C8 H56 3.16(2) no . 1_655
C8 H59A 3.3648 no . 3_756
C8 H63 3.54(2) no . 1_655
C8 H65 3.13(3) no . 1_655
C8 H68 3.12(3) no . 3_756
C9 H18A 3.4759 no . 1_655
C9 H19B 3.2819 no . 4_654
C9 H19C 3.5328 no . 4_654
C9 H61 3.33(4) no . 4_654
C9 H69 3.16(3) no . 1_654
C9 H78 3.29(3) no . 1_654
C10 H17 3.56(2) no . 4_554
C10 H39A 3.4556 no . 4_554
C10 H43 3.09(3) no . 4_554
C10 H62 3.43(3) no . 1_655
C11 H64 3.38(3) no . .
C11 H65 3.26(3) no . .
C12 H64 3.60(3) no . .
C12 H65 3.58(3) no . .
C13 H43 3.53(3) no . 4_554
C13 H56 3.11(2) no . .
C14 H40A 3.5195 no . 4_554
C14 H43 2.90(3) no . 4_554
C14 H56 3.51(2) no . .
C14 H61 3.38(4) no . .
C15 H39A 3.3913 no . 4_554
C15 H40C 3.3234 no . .
C15 H43 3.36(2) no . 4_554
C16 H40C 2.9436 no . .
C17 H40 3.51(2) no . .
C17 H40C 3.4617 no . .
C18 H3 3.48(2) no . 1_455
C18 H40A 3.5933 no . 4_554
C18 H56 2.93(2) no . .
C19 H8 3.32(4) no . 4_455
C19 H10 3.59(4) no . 4_455
C19 H28A 3.5061 no . 4_555
C19 H28B 2.9777 no . 4_555
C19 H39A 3.5527 no . 4_554
C19 H78 3.45(3) no . 4_554
C20 H40 3.48(2) no . .
C20 H55 3.50(2) no . 1_655
C20 H57 3.35(3) no . 1_655
C20 H71 3.27(3) no . 3_756
C21 H35 3.31(3) no . 3_755
C21 H36 3.17(3) no . 3_755
C22 H36 3.53(3) no . 3_755
C23 H30 3.43(2) no . 3_755
C24 H3 2.98(2) no . 1_455
C24 H8 3.55(4) no . 1_455
C24 H37 3.58(3) no . 3_755
C24 H38 3.12(2) no . 3_755
C25 H3 3.00(2) no . 1_455
C25 H5 3.04(3) no . 1_455
C25 H38 3.35(2) no . 3_755
C26 H5 3.11(3) no . 1_455
C26 H28C 3.5932 no . 3_755
C26 H59A 3.3456 no . 3_656
C26 H59B 3.3460 no . 3_656
C27 H65 3.54(3) no . .
C28 H19A 3.0837 no . 4_554
C28 H30 3.59(2) no . 3_755
C29 H3 3.16(2) no . 1_455
C29 H5 3.10(3) no . 1_455
C29 H7 3.19(2) no . 3_755
C29 H27 3.239(19) no . 3_755
C29 H28 3.29(2) no . 3_755
C29 H35 3.57(3) no . 3_655
C29 H38 3.33(3) no . 3_755
C29 H59A 3.0355 no . 1_554
C29 H59A 3.2802 no . 3_656
C30 H29 3.45(2) no . 3_755
C30 H36 3.42(3) no . 3_755
C30 H66 3.19(2) no . 3_756
C31 H25 3.15(3) no . .
C32 H24 3.19(3) no . .
C32 H25 3.14(3) no . .
C33 H24 3.28(3) no . .
C33 H25 3.31(3) no . .
C33 H57 3.59(3) no . 1_655
C34 H24 3.55(3) no . .
C34 H57 3.18(3) no . 1_655
C34 H59B 3.2698 no . 1_655
C34 H59C 3.4784 no . 1_655
C36 H10B 3.2178 no . 4_555
C36 H10C 3.4696 no . 4_555
C36 H16 3.43(3) no . 4_555
C37 H17 3.44(3) no . .
C37 H24 3.36(3) no . .
C38 H25 3.49(3) no . .
C38 H53 3.29(2) no . 3_756
C38 H59B 3.5069 no . 1_655
C38 H63 3.41(3) no . 3_756
C38 H70 3.40(3) no . 3_756
C39 H9 3.56(4) no . 1_556
C39 H10C 3.3023 no . 4_555
C39 H19A 3.4452 no . 4_555
C39 H60 3.18(3) no . 4_655
C40 H16 3.49(3) no . 4_555
C40 H17 3.42(3) no . .
C41 H72 3.33(3) no . 3_656
C42 H72 3.27(3) no . 3_656
C43 H24 3.53(3) no . 1_455
C43 H26 3.17(2) no . 1_455
C44 H4 3.57(2) no . 4_455
C44 H10 3.55(4) no . 4_455
C44 H24 3.49(3) no . 1_455
C44 H26 3.05(2) no . 1_455
C45 H1 3.358(19) no . 1_455
C45 H2 3.57(2) no . 1_455
C46 H2 3.50(2) no . 1_455
C46 H6 2.85(3) no . 1_455
C46 H18B 3.3852 no . .
C47 H6 2.93(3) no . 1_455
C48 H24 3.18(2) no . 1_455
C48 H26 3.48(2) no . 1_455
C48 H39B 3.5842 no . 1_455
C48 H42 3.58(3) no . 1_455
C49 H1 3.35(2) no . 1_455
C49 H9 3.38(4) no . 4_455
C49 H10C 3.4432 no . 1_455
C49 H16 3.54(3) no . .
C49 H39B 3.4150 no . 4_454
C50 H5 3.42(3) no . 1_455
C50 H6 2.95(2) no . 1_455
C50 H14 3.12(2) no . .
C50 H39 3.51(3) no . .
C50 H68 3.32(3) no . 3_656
C51 H37 3.54(3) no . 3_756
C51 H38 3.36(2) no . 3_756
C51 H39 3.37(3) no . 3_756
C52 H38 2.96(2) no . 3_756
C52 H39 3.48(3) no . 3_756
C53 H38 3.35(2) no . 3_756
C54 H6 3.37(3) no . 3_756
C54 H7 3.32(2) no . 3_756
C54 H36 3.35(3) no . 1_556
C54 H42 3.38(2) no . 1_455
C54 H45 3.08(3) no . 1_455
C54 H63 3.45(3) no . 3_656
C55 H34 3.37(3) no . 1_556
C55 H36 2.92(3) no . 1_556
C55 H42 2.79(2) no . 1_455
C55 H45 3.40(3) no . 1_455
C56 H29 3.34(2) no . 1_556
C56 H34 3.40(3) no . 1_556
C56 H36 3.01(3) no . 1_556
C56 H42 3.14(2) no . 1_455
C57 H29 3.34(2) no . 1_556
C57 H36 3.55(3) no . 1_556
C57 H38 3.15(2) no . 3_756
C58 H15 3.51(2) no . 3_756
C58 H25 3.47(3) no . 3_756
C58 H26 3.49(2) no . 3_756
C58 H46 3.26(3) no . 3_756
C58 H54 3.55(2) no . 3_656
C59 H7 3.57(2) no . 3_756
C59 H28C 3.4547 no . 1_456
C59 H30 2.83(2) no . 3_656
C59 H34 3.17(3) no . 1_556
C59 H35 3.27(3) no . 3_656
C59 H36 3.32(3) no . 1_556
C59 H42 2.89(2) no . 1_455
C59 H45 3.59(3) no . 1_455
C60 H8 3.59(4) no . 1_456
C60 H19C 3.1399 no . 4_555
C60 H29 3.16(2) no . 1_556
H1 C45 3.358(19) no . 1_655
H1 C49 3.35(2) no . 1_655
H1 H60 3.01(4) no . 1_655
H1 H62 3.16(4) no . 1_655
H2 C45 3.57(2) no . 1_655
H2 C46 3.50(2) no . 1_655
H2 H71 3.46(4) no . 3_756
H2 H72 3.26(4) no . 3_756
H3 C18 3.48(2) no . 1_655
H3 C24 2.98(2) no . 1_655
H3 C25 3.00(2) no . 1_655
H3 C29 3.16(2) no . 1_655
H3 H18A 3.3394 no . 1_655
H3 H18B 2.8658 no . 1_655
H3 H29 2.98(3) no . 1_655
H3 H34 2.52(4) no . 1_655
H3 H56 3.59(3) no . 1_655
H3 H69 3.50(3) no . 1_654
H4 C44 3.57(2) no . 4_654
H4 H17 3.42(3) no . 4_554
H4 H55 2.63(3) no . 4_654
H4 H58 3.42(4) no . 4_654
H5 C25 3.04(3) no . 1_655
H5 C26 3.11(3) no . 1_655
H5 C29 3.10(3) no . 1_655
H5 C50 3.42(3) no . 1_655
H5 H18B 3.5277 no . 1_655
H5 H30 3.08(3) no . 1_655
H5 H34 2.61(4) no . 1_655
H5 H35 3.20(4) no . 1_655
H5 H56 3.27(3) no . 1_655
H5 H59A 3.0024 no . 3_756
H5 H59B 3.5829 no . 3_756
H5 H63 3.36(3) no . 1_655
H5 H65 2.73(4) no . 1_655
H5 H68 3.31(4) no . 3_756
H6 C46 2.85(3) no . 1_655
H6 C47 2.93(3) no . 1_655
H6 C50 2.95(2) no . 1_655
H6 C54 3.37(3) no . 3_756
H6 H56 2.71(3) no . 1_655
H6 H63 2.83(3) no . 1_655
H6 H65 2.67(4) no . 1_655
H6 H68 2.58(4) no . 3_756
H6 H72 3.39(4) no . 3_756
H7 C29 3.19(2) no . 3_755
H7 C54 3.32(2) no . 3_756
H7 C59 3.57(2) no . 3_756
H7 H34 3.11(4) no . 1_655
H7 H34 3.54(4) no . 3_755
H7 H35 3.59(4) no . 1_655
H7 H35 2.69(4) no . 3_755
H7 H36 2.81(4) no . 3_755
H7 H59A 2.8828 no . 3_756
H7 H68 2.93(3) no . 3_756
H8 C19 3.32(4) no . 4_654
H8 C24 3.55(4) no . 1_655
H8 C60 3.59(4) no . 1_654
H8 H18A 3.3112 no . 1_655
H8 H18C 3.5300 no . 1_655
H8 H19B 2.7955 no . 4_654
H8 H19C 2.9571 no . 4_654
H8 H28B 3.3894 no . 1_655
H8 H29 2.99(5) no . 1_655
H8 H69 2.94(5) no . 1_654
H8 H78 2.72(5) no . 1_654
H9 C39 3.56(4) no . 1_554
H9 C49 3.38(4) no . 4_654
H9 H19C 3.5338 no . 4_654
H9 H39B 3.2725 no . 1_554
H9 H39C 3.0868 no . 1_554
H9 H60 3.14(5) no . 4_654
H9 H61 2.73(6) no . 4_654
H9 H69 2.60(5) no . 1_654
H9 H78 2.81(5) no . 1_654
H10 C19 3.59(4) no . 4_654
H10 C44 3.55(4) no . 4_654
H10 H18A 3.2242 no . 1_655
H10 H19B 2.8946 no . 4_654
H10 H19C 3.4334 no . 4_654
H10 H40A 3.5329 no . 4_654
H10 H55 3.13(4) no . 4_654
H10 H61 3.07(5) no . 4_654
H10A H17 3.5622 no . 4_554
H10A H19A 3.4545 no . 4_554
H10A H19B 3.4189 no . 4_554
H10A H43 3.1549 no . 4_554
H10B C36 3.2178 no . 4_554
H10B H17 2.7373 no . 4_554
H10B H39A 3.4003 no . 4_554
H10B H39B 3.4275 no . 4_554
H10B H43 2.8134 no . 4_554
H10C C36 3.4696 no . 4_554
H10C C39 3.3023 no . 4_554
H10C C49 3.4432 no . 1_655
H10C H39A 2.6643 no . 4_554
H10C H39B 3.2301 no . 4_554
H10C H43 2.7843 no . 4_554
H10C H60 2.9033 no . 1_655
H10C H62 3.0472 no . 1_655
H14 C50 3.12(2) no . .
H14 H64 2.96(4) no . .
H14 H65 2.45(3) no . .
H15 C58 3.51(2) no . 3_756
H15 H64 3.20(4) no . .
H15 H65 3.53(3) no . .
H15 H71 2.61(4) no . 3_756
H15 H72 3.59(4) no . 3_756
H16 C36 3.43(3) no . 4_554
H16 C40 3.49(3) no . 4_554
H16 C49 3.54(3) no . .
H16 H40A 2.7500 no . 4_554
H16 H40B 3.5881 no . 4_554
H16 H43 2.67(4) no . 4_554
H16 H56 3.59(3) no . .
H16 H61 2.85(5) no . .
H16 H62 3.54(4) no . .
H17 C10 3.56(2) no . 4_555
H17 C37 3.44(3) no . .
H17 C40 3.42(3) no . .
H17 H4 3.42(3) no . 4_555
H17 H10A 3.5622 no . 4_555
H17 H10B 2.7373 no . 4_555
H17 H40A 3.4482 no . .
H17 H40C 2.9027 no . .
H18A C4 3.4325 no . 1_455
H18A C5 3.4492 no . 1_455
H18A C9 3.4759 no . 1_455
H18A H3 3.3394 no . 1_455
H18A H8 3.3112 no . 1_455
H18A H10 3.2242 no . 1_455
H18A H40A 2.9703 no . 4_554
H18A H56 2.8742 no . .
H18A H62 3.4065 no . .
H18B C4 3.2958 no . 1_455
H18B C46 3.3852 no . .
H18B H3 2.8658 no . 1_455
H18B H5 3.5277 no . 1_455
H18B H56 2.4748 no . .
H18B H65 2.7868 no . .
H18C H8 3.5300 no . 1_455
H18C H19B 3.2603 no . 4_554
H18C H40A 3.5277 no . 4_554
H19A C28 3.0837 no . 4_555
H19A C39 3.4452 no . 4_554
H19A H10A 3.4545 no . 4_555
H19A H28A 2.8962 no . 4_555
H19A H28B 2.4928 no . 4_555
H19A H28C 3.4462 no . 4_555
H19A H39A 2.9597 no . 4_554
H19A H39C 3.2531 no . 4_554
H19A H43 3.5618 no . 4_554
H19B C9 3.2819 no . 4_455
H19B H8 2.7955 no . 4_455
H19B H10 2.8946 no . 4_455
H19B H10A 3.4189 no . 4_555
H19B H18C 3.2603 no . 4_555
H19B H28A 3.3086 no . 4_555
H19B H28B 3.0475 no . 4_555
H19B H40A 3.1786 no . .
H19B H40C 3.1691 no . .
H19C C9 3.5328 no . 4_455
H19C C60 3.1399 no . 4_554
H19C H8 2.9571 no . 4_455
H19C H9 3.5338 no . 4_455
H19C H10 3.4334 no . 4_455
H19C H28B 2.9119 no . 4_555
H19C H43 3.3354 no . 4_554
H19C H61 3.4698 no . .
H19C H76 3.2589 no . 4_554
H19C H77 3.0385 no . 4_554
H19C H78 2.5273 no . 4_554
H24 C32 3.19(3) no . .
H24 C33 3.28(3) no . .
H24 C34 3.55(3) no . .
H24 C37 3.36(3) no . .
H24 C43 3.53(3) no . 1_655
H24 C44 3.49(3) no . 1_655
H24 C48 3.18(2) no . 1_655
H24 H40 3.60(3) no . .
H24 H46 3.60(4) no . .
H24 H55 3.16(4) no . 1_655
H24 H57 2.82(4) no . 1_655
H24 H58 2.89(4) no . 1_655
H25 C31 3.15(3) no . .
H25 C32 3.14(3) no . .
H25 C33 3.31(3) no . .
H25 C38 3.49(3) no . .
H25 C58 3.47(3) no . 3_756
H25 H40 2.89(3) no . .
H25 H41 2.91(4) no . .
H25 H46 2.82(4) no . .
H25 H57 3.54(4) no . 1_655
H25 H64 3.31(4) no . .
H25 H71 2.61(4) no . 3_756
H25 H72 3.52(4) no . 3_756
H26 C43 3.17(2) no . 1_655
H26 C44 3.05(2) no . 1_655
H26 C48 3.48(2) no . 1_655
H26 C58 3.49(2) no . 3_756
H26 H55 3.11(3) no . 1_655
H26 H57 3.15(4) no . 1_655
H26 H58 3.55(4) no . 1_655
H26 H71 2.93(4) no . 3_756
H26 H72 3.12(4) no . 3_756
H27 C29 3.239(19) no . 3_755
H27 H35 2.69(4) no . 3_755
H27 H36 3.04(3) no . 3_755
H28 C29 3.29(2) no . 3_755
H28 H35 3.25(4) no . 3_755
H28 H36 2.64(3) no . 3_755
H28 H71 3.44(4) no . 3_756
H28A C19 3.5061 no . 4_554
H28A H19A 2.8962 no . 4_554
H28A H19B 3.3086 no . 4_554
H28B C19 2.9777 no . 4_554
H28B H8 3.3894 no . 1_455
H28B H19A 2.4928 no . 4_554
H28B H19B 3.0475 no . 4_554
H28B H19C 2.9119 no . 4_554
H28B H77 2.9164 no . 1_554
H28B H78 3.4265 no . 1_554
H28C C26 3.5932 no . 3_755
H28C C59 3.4547 no . 1_654
H28C H19A 3.4462 no . 4_554
H28C H30 2.9480 no . 3_755
H28C H35 3.5232 no . 3_755
H28C H59A 3.5741 no . 1_654
H28C H59B 3.4395 no . 1_654
H28C H59C 2.8363 no . 1_654
H29 C30 3.45(2) no . 3_755
H29 C56 3.34(2) no . 1_554
H29 C57 3.34(2) no . 1_554
H29 C60 3.16(2) no . 1_554
H29 H3 2.98(3) no . 1_455
H29 H8 2.99(5) no . 1_455
H29 H37 3.36(4) no . 3_755
H29 H38 2.82(3) no . 3_755
H29 H69 3.20(3) no . 1_554
H29 H77 2.81(4) no . 1_554
H29 H78 3.06(4) no . 1_554
H30 C23 3.43(2) no . 3_755
H30 C28 3.59(2) no . 3_755
H30 C59 2.83(2) no . 3_656
H30 H5 3.08(3) no . 1_455
H30 H28C 2.9480 no . 3_755
H30 H59A 2.5215 no . 3_656
H30 H59B 2.4230 no . 3_656
H30 H59C 3.1388 no . 3_656
H34 C3 3.46(3) no . 1_455
H34 C4 3.10(3) no . 1_455
H34 C8 3.16(3) no . 1_455
H34 C55 3.37(3) no . 1_554
H34 C56 3.40(3) no . 1_554
H34 C59 3.17(3) no . 1_554
H34 H3 2.52(4) no . 1_455
H34 H5 2.61(4) no . 1_455
H34 H7 3.11(4) no . 1_455
H34 H7 3.54(4) no . 3_755
H34 H35 3.06(4) no . 3_655
H34 H59A 2.5721 no . 1_554
H34 H59A 3.3655 no . 3_656
H34 H59C 3.2275 no . 1_554
H34 H69 3.28(4) no . 1_554
H35 C8 3.54(3) no . 3_755
H35 C21 3.31(3) no . 3_755
H35 C29 3.57(3) no . 3_655
H35 C59 3.27(3) no . 3_656
H35 H5 3.20(4) no . 1_455
H35 H7 3.59(4) no . 1_455
H35 H7 2.69(4) no . 3_755
H35 H27 2.69(4) no . 3_755
H35 H28 3.25(4) no . 3_755
H35 H28C 3.5232 no . 3_755
H35 H34 3.06(4) no . 3_655
H35 H35 3.13(4) no . 3_655
H35 H59A 3.1583 no . 1_554
H35 H59A 2.4228 no . 3_656
H35 H59B 3.5805 no . 3_656
H35 H59C 3.4214 no . 3_656
H36 C21 3.17(3) no . 3_755
H36 C22 3.53(3) no . 3_755
H36 C30 3.42(3) no . 3_755
H36 C54 3.35(3) no . 1_554
H36 C55 2.92(3) no . 1_554
H36 C56 3.01(3) no . 1_554
H36 C57 3.55(3) no . 1_554
H36 C59 3.32(3) no . 1_554
H36 H7 2.81(4) no . 3_755
H36 H27 3.04(3) no . 3_755
H36 H28 2.64(3) no . 3_755
H36 H38 2.59(4) no . 3_755
H36 H59A 2.8339 no . 1_554
H36 H69 3.34(4) no . 1_554
H37 C24 3.58(3) no . 3_755
H37 C51 3.54(3) no . 3_756
H37 H29 3.36(4) no . 3_755
H37 H44 3.22(4) no . 3_756
H37 H59B 2.9954 no . 3_656
H37 H66 2.84(3) no . 3_756
H37 H77 3.23(4) no . 3_756
H38 C24 3.12(2) no . 3_755
H38 C25 3.35(2) no . 3_755
H38 C29 3.33(3) no . 3_755
H38 C51 3.36(2) no . 3_756
H38 C52 2.96(2) no . 3_756
H38 C53 3.35(2) no . 3_756
H38 C57 3.15(2) no . 3_756
H38 H29 2.82(3) no . 3_755
H38 H36 2.59(4) no . 3_755
H38 H66 3.02(3) no . 3_756
H38 H67 3.57(3) no . 3_756
H38 H77 3.21(4) no . 3_756
H39 C50 3.51(3) no . .
H39 C51 3.37(3) no . 3_756
H39 C52 3.48(3) no . 3_756
H39 H44 3.41(4) no . 3_756
H39 H64 3.13(4) no . .
H39 H65 3.22(4) no . .
H39 H66 3.07(3) no . 3_756
H39 H67 3.12(3) no . 3_756
H39 H71 3.01(4) no . 3_756
H39A C10 3.4556 no . 4_555
H39A C15 3.3913 no . 4_555
H39A C19 3.5527 no . 4_555
H39A H10B 3.4003 no . 4_555
H39A H10C 2.6643 no . 4_555
H39A H19A 2.9597 no . 4_555
H39A H60 2.7477 no . 4_655
H39B C48 3.5842 no . 1_655
H39B C49 3.4150 no . 4_655
H39B H9 3.2725 no . 1_556
H39B H10B 3.4275 no . 4_555
H39B H10C 3.2301 no . 4_555
H39B H58 2.9666 no . 1_655
H39B H59 3.4466 no . 1_655
H39B H60 2.8259 no . 4_655
H39B H61 3.3181 no . 4_655
H39B H62 3.4868 no . 4_655
H39B H69 3.4156 no . 1_655
H39C H9 3.0868 no . 1_556
H39C H19A 3.2531 no . 4_555
H39C H59C 2.8871 no . 1_655
H39C H60 3.5269 no . 4_655
H39C H69 3.0729 no . 1_655
H40 C17 3.51(2) no . .
H40 C20 3.48(2) no . .
H40 H24 3.60(3) no . .
H40 H25 2.89(3) no . .
H40A C14 3.5195 no . 4_555
H40A C18 3.5933 no . 4_555
H40A H10 3.5329 no . 4_455
H40A H16 2.7500 no . 4_555
H40A H17 3.4482 no . .
H40A H18A 2.9703 no . 4_555
H40A H18C 3.5277 no . 4_555
H40A H19B 3.1786 no . .
H40B H16 3.5881 no . 4_555
H40C C15 3.3234 no . .
H40C C16 2.9436 no . .
H40C C17 3.4617 no . .
H40C H17 2.9027 no . .
H40C H19B 3.1691 no . .
H41 H25 2.91(4) no . .
H41 H44 3.52(4) no . 3_756
H42 C48 3.58(3) no . 1_655
H42 C54 3.38(2) no . 1_655
H42 C55 2.79(2) no . 1_655
H42 C56 3.14(2) no . 1_655
H42 C59 2.89(2) no . 1_655
H42 H57 2.91(4) no . 1_655
H42 H58 3.55(4) no . 1_655
H42 H59 3.58(4) no . 1_655
H42 H59B 2.6374 no . 1_655
H42 H59C 2.8034 no . 1_655
H42 H69 3.34(3) no . 1_655
H43 C10 3.09(3) no . 4_555
H43 C13 3.53(3) no . 4_555
H43 C14 2.90(3) no . 4_555
H43 C15 3.36(2) no . 4_555
H43 H10A 3.1549 no . 4_555
H43 H10B 2.8134 no . 4_555
H43 H10C 2.7843 no . 4_555
H43 H16 2.67(4) no . 4_555
H43 H19A 3.5618 no . 4_555
H43 H19C 3.3354 no . 4_555
H44 H37 3.22(4) no . 3_756
H44 H39 3.41(4) no . 3_756
H44 H41 3.52(4) no . 3_756
H44 H53 3.19(4) no . 3_756
H44 H59B 3.5080 no . 1_655
H44 H63 3.00(4) no . 3_756
H44 H64 3.29(4) no . 3_756
H45 C54 3.08(3) no . 1_655
H45 C55 3.40(3) no . 1_655
H45 C59 3.59(3) no . 1_655
H45 H53 3.05(4) no . 3_756
H45 H57 3.42(4) no . 1_655
H45 H59B 2.9189 no . 1_655
H45 H63 2.96(4) no . 3_756
H45 H68 2.89(4) no . 1_655
H45 H70 3.18(4) no . 3_756
H46 C58 3.26(3) no . 3_756
H46 H24 3.60(4) no . .
H46 H25 2.82(4) no . .
H46 H53 3.02(4) no . 3_756
H46 H67 2.96(3) no . 3_756
H46 H70 2.71(4) no . 3_756
H46 H71 2.80(5) no . 3_756
H53 C38 3.29(2) no . 3_756
H53 H44 3.19(4) no . 3_756
H53 H45 3.05(4) no . 3_756
H53 H46 3.02(4) no . 3_756
H53 H68 3.54(3) no . 3_656
H53 H72 3.25(4) no . 3_656
H54 C58 3.55(2) no . 3_656
H54 H70 3.19(4) no . 3_656
H54 H72 2.98(4) no . 3_656
H55 C6 3.56(2) no . 4_455
H55 C20 3.50(2) no . 1_455
H55 H4 2.63(3) no . 4_455
H55 H10 3.13(4) no . 4_455
H55 H24 3.16(4) no . 1_455
H55 H26 3.11(3) no . 1_455
H56 C2 3.55(2) no . 1_455
H56 C3 3.07(2) no . 1_455
H56 C4 3.42(2) no . 1_455
H56 C8 3.16(2) no . 1_455
H56 C13 3.11(2) no . .
H56 C14 3.51(2) no . .
H56 C18 2.93(2) no . .
H56 H3 3.59(3) no . 1_455
H56 H5 3.27(3) no . 1_455
H56 H6 2.71(3) no . 1_455
H56 H16 3.59(3) no . .
H56 H18A 2.8742 no . .
H56 H18B 2.4748 no . .
H57 C20 3.35(3) no . 1_455
H57 C33 3.59(3) no . 1_455
H57 C34 3.18(3) no . 1_455
H57 H24 2.82(4) no . 1_455
H57 H25 3.54(4) no . 1_455
H57 H26 3.15(4) no . 1_455
H57 H42 2.91(4) no . 1_455
H57 H45 3.42(4) no . 1_455
H57 H72 3.56(4) no . 3_656
H58 H4 3.42(4) no . 4_455
H58 H24 2.89(4) no . 1_455
H58 H26 3.55(4) no . 1_455
H58 H39B 2.9666 no . 1_455
H58 H42 3.55(4) no . 1_455
H59 H39B 3.4466 no . 1_455
H59 H42 3.58(4) no . 1_455
H59A C8 3.3648 no . 3_756
H59A C26 3.3456 no . 3_656
H59A C29 3.0355 no . 1_556
H59A C29 3.2802 no . 3_656
H59A H5 3.0024 no . 3_756
H59A H7 2.8828 no . 3_756
H59A H28C 3.5741 no . 1_456
H59A H30 2.5215 no . 3_656
H59A H34 2.5721 no . 1_556
H59A H34 3.3655 no . 3_656
H59A H35 3.1583 no . 1_556
H59A H35 2.4228 no . 3_656
H59A H36 2.8339 no . 1_556
H59B C26 3.3460 no . 3_656
H59B C34 3.2698 no . 1_455
H59B C38 3.5069 no . 1_455
H59B H5 3.5829 no . 3_756
H59B H28C 3.4395 no . 1_456
H59B H30 2.4230 no . 3_656
H59B H35 3.5805 no . 3_656
H59B H37 2.9954 no . 3_656
H59B H42 2.6374 no . 1_455
H59B H44 3.5080 no . 1_455
H59B H45 2.9189 no . 1_455
H59B H63 3.4277 no . 3_656
H59C C34 3.4784 no . 1_455
H59C H28C 2.8363 no . 1_456
H59C H30 3.1388 no . 3_656
H59C H34 3.2275 no . 1_556
H59C H35 3.4214 no . 3_656
H59C H39C 2.8871 no . 1_455
H59C H42 2.8034 no . 1_455
H60 C39 3.18(3) no . 4_454
H60 H1 3.01(4) no . 1_455
H60 H9 3.14(5) no . 4_455
H60 H10C 2.9033 no . 1_455
H60 H39A 2.7477 no . 4_454
H60 H39B 2.8259 no . 4_454
H60 H39C 3.5269 no . 4_454
H61 C9 3.33(4) no . 4_455
H61 C14 3.38(4) no . .
H61 H9 2.73(6) no . 4_455
H61 H10 3.07(5) no . 4_455
H61 H16 2.85(5) no . .
H61 H19C 3.4698 no . .
H61 H39B 3.3181 no . 4_454
H62 C1 3.53(3) no . 1_455
H62 C2 2.99(3) no . 1_455
H62 C3 3.43(3) no . 1_455
H62 C6 3.26(3) no . 1_455
H62 C7 2.90(3) no . 1_455
H62 C10 3.43(3) no . 1_455
H62 H1 3.16(4) no . 1_455
H62 H10C 3.0472 no . 1_455
H62 H16 3.54(4) no . .
H62 H18A 3.4065 no . .
H62 H39B 3.4868 no . 4_454
H63 C8 3.54(2) no . 1_455
H63 C38 3.41(3) no . 3_756
H63 C54 3.45(3) no . 3_656
H63 H5 3.36(3) no . 1_455
H63 H6 2.83(3) no . 1_455
H63 H44 3.00(4) no . 3_756
H63 H45 2.96(4) no . 3_756
H63 H59B 3.4277 no . 3_656
H63 H68 2.48(4) no . 3_656
H63 H72 3.43(4) no . 3_656
H64 C11 3.38(3) no . .
H64 C12 3.60(3) no . .
H64 H14 2.96(4) no . .
H64 H15 3.20(4) no . .
H64 H25 3.31(4) no . .
H64 H39 3.13(4) no . .
H64 H44 3.29(4) no . 3_756
H65 C8 3.13(3) no . 1_455
H65 C11 3.26(3) no . .
H65 C12 3.58(3) no . .
H65 C27 3.54(3) no . .
H65 H5 2.73(4) no . 1_455
H65 H6 2.67(4) no . 1_455
H65 H14 2.45(3) no . .
H65 H15 3.53(3) no . .
H65 H18B 2.7868 no . .
H65 H39 3.22(4) no . .
H65 H68 3.58(4) no . 3_656
H66 C30 3.19(2) no . 3_756
H66 H37 2.84(3) no . 3_756
H66 H38 3.02(3) no . 3_756
H66 H39 3.07(3) no . 3_756
H67 H38 3.57(3) no . 3_756
H67 H39 3.12(3) no . 3_756
H67 H46 2.96(3) no . 3_756
H68 C8 3.12(3) no . 3_756
H68 C50 3.32(3) no . 3_656
H68 H5 3.31(4) no . 3_756
H68 H6 2.58(4) no . 3_756
H68 H7 2.93(3) no . 3_756
H68 H45 2.89(4) no . 1_455
H68 H53 3.54(3) no . 3_656
H68 H63 2.48(4) no . 3_656
H68 H65 3.58(4) no . 3_656
H69 C5 3.57(3) no . 1_456
H69 C9 3.16(3) no . 1_456
H69 H3 3.50(3) no . 1_456
H69 H8 2.94(5) no . 1_456
H69 H9 2.60(5) no . 1_456
H69 H29 3.20(3) no . 1_556
H69 H34 3.28(4) no . 1_556
H69 H36 3.34(4) no . 1_556
H69 H39B 3.4156 no . 1_455
H69 H39C 3.0729 no . 1_455
H69 H42 3.34(3) no . 1_455
H70 C38 3.40(3) no . 3_756
H70 H45 3.18(4) no . 3_756
H70 H46 2.71(4) no . 3_756
H70 H54 3.19(4) no . 3_656
H70 H70 3.04(4) no . 3_656
H71 C20 3.27(3) no . 3_756
H71 H2 3.46(4) no . 3_756
H71 H15 2.61(4) no . 3_756
H71 H25 2.61(4) no . 3_756
H71 H26 2.93(4) no . 3_756
H71 H28 3.44(4) no . 3_756
H71 H39 3.01(4) no . 3_756
H71 H46 2.80(5) no . 3_756
H72 C41 3.33(3) no . 3_656
H72 C42 3.27(3) no . 3_656
H72 H2 3.26(4) no . 3_756
H72 H6 3.39(4) no . 3_756
H72 H15 3.59(4) no . 3_756
H72 H25 3.52(4) no . 3_756
H72 H26 3.12(4) no . 3_756
H72 H53 3.25(4) no . 3_656
H72 H54 2.98(4) no . 3_656
H72 H57 3.56(4) no . 3_656
H72 H63 3.43(4) no . 3_656
H76 H19C 3.2589 no . 4_555
H77 H19C 3.0385 no . 4_555
H77 H28B 2.9164 no . 1_556
H77 H29 2.81(4) no . 1_556
H77 H37 3.23(4) no . 3_756
H77 H38 3.21(4) no . 3_756
H78 C9 3.29(3) no . 1_456
H78 C19 3.45(3) no . 4_555
H78 H8 2.72(5) no . 1_456
H78 H9 2.81(5) no . 1_456
H78 H19C 2.5273 no . 4_555
H78 H28B 3.4265 no . 1_556
H78 H29 3.06(4) no . 1_556

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

#==============================================================================
# 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_8-MeOTQA-140711s
_database_code_depnum_ccdc_archive 'CCDC 1017796'
_audit_update_record             
;
2014-08-04 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C33.5 H31 Cl N4 O3'
_chemical_formula_moiety         'C33.5 H31 Cl N4 O3'
_chemical_formula_weight         573.09
_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_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.6378(18)
_cell_length_b                   14.5501(17)
_cell_length_c                   15.854(2)
_cell_angle_alpha                76.043(6)
_cell_angle_beta                 82.248(6)
_cell_angle_gamma                69.739(6)
_cell_volume                     2859.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8970
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      31.11
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204.00
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.986

#==============================================================================
# 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            23430
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             12543
_reflns_number_gt                9115
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2382
_refine_ls_wR_factor_gt          0.2133
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12543
_refine_ls_number_parameters     748
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1403P)²+1.1652P] 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         1.34
_refine_diff_density_min         -1.17
_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)
;
Cl Cl 0.1484 0.1585
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl(1) Cl 0.47147(14) -0.13769(9) 0.23570(10) 0.1191(5) Uani 1 2 d . . .
Cl(2) Cl 0.52892(16) -0.34863(9) 0.25207(11) 0.1360(6) Uani 1 2 d . . .
O(1) O 0.14958(12) -0.23087(11) 0.44615(11) 0.0346(4) Uani 1 2 d . . .
O(2) O -0.55081(12) 0.12637(12) 0.48970(11) 0.0369(4) Uani 1 2 d . . .
O(3) O -0.19515(15) -0.03440(16) -0.08899(12) 0.0485(5) Uani 1 2 d . . .
O(4) O -0.16721(12) 0.73623(12) 0.07156(11) 0.0368(4) Uani 1 2 d . . .
O(5) O 0.19421(13) 0.50265(13) 0.61246(10) 0.0375(4) Uani 1 2 d . . .
O(6) O 0.54477(12) 0.37683(12) 0.01218(10) 0.0347(4) Uani 1 2 d . . .
N(1) N -0.19528(13) 0.07569(13) 0.25034(11) 0.0266(4) Uani 1 2 d . . .
N(2) N 0.00224(13) -0.05659(13) 0.39178(10) 0.0252(4) Uani 1 2 d . . .
N(3) N -0.42698(13) 0.16938(13) 0.35230(11) 0.0273(4) Uani 1 2 d . . .
N(4) N -0.14935(13) 0.03296(13) 0.03788(11) 0.0262(4) Uani 1 2 d . . .
N(5) N 0.19389(12) 0.44563(13) 0.25180(10) 0.0247(4) Uani 1 2 d . . .
N(6) N -0.00479(13) 0.56993(13) 0.11283(10) 0.0249(3) Uani 1 2 d . . .
N(7) N 0.14441(12) 0.46229(12) 0.47012(11) 0.0236(3) Uani 1 2 d . . .
N(8) N 0.42272(12) 0.34224(13) 0.15309(11) 0.0261(4) Uani 1 2 d . . .
C(1) C -0.17355(16) 0.02747(17) 0.34215(13) 0.0303(4) Uani 1 2 d . . .
C(2) C -0.06966(16) 0.02962(16) 0.36203(12) 0.0270(4) Uani 1 2 d . . .
C(3) C -0.05315(18) 0.12337(16) 0.34726(14) 0.0342(5) Uani 1 2 d . . .
C(4) C 0.04024(19) 0.12656(16) 0.36458(14) 0.0342(5) Uani 1 2 d . . .
C(5) C 0.22078(19) 0.03251(18) 0.41467(15) 0.0345(5) Uani 1 2 d . . .
C(6) C 0.29543(18) -0.05744(19) 0.44212(15) 0.0355(5) Uani 1 2 d . . .
C(7) C 0.27455(17) -0.14851(18) 0.45351(14) 0.0328(5) Uani 1 2 d . . .
C(8) C 0.17745(16) -0.14776(16) 0.43765(13) 0.0278(4) Uani 1 2 d . . .
C(9) C 0.09669(16) -0.05419(15) 0.40885(12) 0.0249(4) Uani 1 2 d . . .
C(10) C 0.12054(17) 0.03556(16) 0.39683(13) 0.0295(4) Uani 1 2 d . . .
C(11) C 0.2301(2) -0.32637(18) 0.4624(2) 0.0489(7) Uani 1 2 d . . .
C(12) C -0.30744(16) 0.10711(16) 0.23606(14) 0.0291(4) Uani 1 2 d . . .
C(13) C -0.36710(15) 0.19059(16) 0.28298(14) 0.0280(4) Uani 1 2 d . . .
C(14) C -0.35390(17) 0.28590(18) 0.25291(16) 0.0359(5) Uani 1 2 d . . .
C(15) C -0.40448(17) 0.35958(17) 0.29820(17) 0.0367(5) Uani 1 2 d . . .
C(16) C -0.52161(19) 0.41182(18) 0.42566(18) 0.0408(6) Uani 1 2 d . . .
C(17) C -0.58430(19) 0.3880(2) 0.49626(18) 0.0444(6) Uani 1 2 d . . .
C(18) C -0.59656(18) 0.29253(19) 0.52004(17) 0.0394(5) Uani 1 2 d . . .
C(19) C -0.54460(16) 0.22054(17) 0.47201(15) 0.0316(5) Uani 1 2 d . . .
C(20) C -0.47870(15) 0.24321(16) 0.39756(14) 0.0278(4) Uani 1 2 d . . .
C(21) C -0.46796(16) 0.33976(17) 0.37414(16) 0.0330(5) Uani 1 2 d . . .
C(22) C -0.6121(2) 0.0979(2) 0.56635(18) 0.0473(6) Uani 1 2 d . . .
C(23) C -0.13365(16) 0.00801(16) 0.19234(13) 0.0280(4) Uani 1 2 d . . .
C(24) C -0.12437(15) 0.06464(15) 0.10036(13) 0.0256(4) Uani 1 2 d . . .
C(25) C -0.08629(18) 0.14724(17) 0.08445(15) 0.0340(5) Uani 1 2 d . . .
C(26) C -0.07499(19) 0.19689(17) 0.00097(16) 0.0374(5) Uani 1 2 d . . .
C(27) C -0.0975(2) 0.21649(19) -0.15666(16) 0.0430(6) Uani 1 2 d . . .
C(28) C -0.1276(2) 0.1843(2) -0.21968(16) 0.0501(7) Uani 1 2 d . . .
C(29) C -0.16120(19) 0.0999(2) -0.19910(16) 0.0465(7) Uani 1 2 d . . .
C(30) C -0.16635(17) 0.0496(2) -0.11466(15) 0.0365(5) Uani 1 2 d . . .
C(31) C -0.13930(15) 0.08344(16) -0.04593(13) 0.0276(4) Uani 1 2 d . . .
C(32) C -0.10329(17) 0.16701(16) -0.06815(14) 0.0321(5) Uani 1 2 d . . .
C(33) C -0.2018(3) -0.0831(3) -0.1548(2) 0.0676(9) Uani 1 2 d . . .
C(34) C 0.17303(15) 0.49637(16) 0.16071(13) 0.0273(4) Uani 1 2 d . . .
C(35) C 0.07432(15) 0.48697(15) 0.13655(12) 0.0253(4) Uani 1 2 d . . .
C(36) C 0.07070(18) 0.38954(16) 0.14055(14) 0.0322(5) Uani 1 2 d . . .
C(37) C -0.01751(18) 0.37968(17) 0.11854(14) 0.0335(5) Uani 1 2 d . . .
C(38) C -0.20266(19) 0.4612(2) 0.07613(15) 0.0379(5) Uani 1 2 d . . .
C(39) C -0.28573(18) 0.5475(2) 0.05787(16) 0.0404(6) Uani 1 2 d . . .
C(40) C -0.27702(18) 0.64139(19) 0.05634(15) 0.0372(5) Uani 1 2 d . . .
C(41) C -0.18373(16) 0.64956(17) 0.07211(13) 0.0310(5) Uani 1 2 d . . .
C(42) C -0.09499(15) 0.56008(16) 0.09279(12) 0.0259(4) Uani 1 2 d . . .
C(43) C -0.10565(17) 0.46625(17) 0.09469(13) 0.0302(4) Uani 1 2 d . . .
C(44) C -0.2580(2) 0.82313(19) 0.0732(2) 0.0493(7) Uani 1 2 d . . .
C(45) C 0.13020(16) 0.50738(15) 0.31328(13) 0.0260(4) Uani 1 2 d . . .
C(46) C 0.11806(15) 0.44233(15) 0.40121(13) 0.0235(4) Uani 1 2 d . . .
C(47) C 0.07809(17) 0.36256(17) 0.40603(14) 0.0302(4) Uani 1 2 d . . .
C(48) C 0.06614(17) 0.30323(17) 0.48475(15) 0.0320(5) Uani 1 2 d . . .
C(49) C 0.08833(18) 0.25885(17) 0.64386(15) 0.0344(5) Uani 1 2 d . . .
C(50) C 0.12082(18) 0.27689(18) 0.71402(15) 0.0370(5) Uani 1 2 d . . .
C(51) C 0.15779(17) 0.35805(18) 0.70499(14) 0.0348(5) Uani 1 2 d . . .
C(52) C 0.16253(16) 0.42051(16) 0.62555(13) 0.0288(4) Uani 1 2 d . . .
C(53) C 0.13357(15) 0.40179(15) 0.54943(13) 0.0246(4) Uani 1 2 d . . .
C(54) C 0.09544(15) 0.32043(15) 0.56047(14) 0.0274(4) Uani 1 2 d . . .
C(55) C 0.1939(2) 0.5394(2) 0.68856(17) 0.0500(7) Uani 1 2 d . . .
C(56) C 0.30571(15) 0.41182(16) 0.26777(13) 0.0260(4) Uani 1 2 d . . .
C(57) C 0.36347(15) 0.32518(15) 0.22398(13) 0.0264(4) Uani 1 2 d . . .
C(58) C 0.34963(16) 0.23060(17) 0.25928(15) 0.0316(5) Uani 1 2 d . . .
C(59) C 0.39884(17) 0.15339(17) 0.21760(16) 0.0347(5) Uani 1 2 d . . .
C(60) C 0.51485(19) 0.09232(18) 0.09250(17) 0.0383(5) Uani 1 2 d . . .
C(61) C 0.57721(19) 0.11200(18) 0.02038(17) 0.0403(5) Uani 1 2 d . . .
C(62) C 0.58974(18) 0.20658(18) -0.00880(16) 0.0368(5) Uani 1 2 d . . .
C(63) C 0.53827(16) 0.28303(16) 0.03519(14) 0.0302(4) Uani 1 2 d . . .
C(64) C 0.47263(15) 0.26509(15) 0.11130(14) 0.0264(4) Uani 1 2 d . . .
C(65) C 0.46139(16) 0.16879(16) 0.14031(15) 0.0297(4) Uani 1 2 d . . .
C(66) C 0.6074(2) 0.4000(2) -0.06437(17) 0.0442(6) Uani 1 2 d . . .
C(67) C 0.4396(4) -0.2423(4) 0.2781(3) 0.1019(15) Uani 1 2 d . . .
H(1A) H -0.17255 -0.04278 0.35329 0.0364 Uiso 1 2 calc R . .
H(1B) H -0.22965 0.06313 0.3807 0.0364 Uiso 1 2 calc R . .
H(3) H -0.10706 0.18348 0.32542 0.0410 Uiso 1 2 calc R . .
H(4) H 0.05206 0.18896 0.3553 0.0411 Uiso 1 2 calc R . .
H(5) H 0.23598 0.093 0.40753 0.0413 Uiso 1 2 calc R . .
H(6) H 0.36256 -0.05896 0.45379 0.0426 Uiso 1 2 calc R . .
H(7) H 0.32775 -0.21044 0.47218 0.0393 Uiso 1 2 calc R . .
H(11A) H 0.26225 -0.33517 0.51669 0.0587 Uiso 1 2 calc R . .
H(11B) H 0.28342 -0.32981 0.41413 0.0587 Uiso 1 2 calc R . .
H(11C) H 0.19959 -0.3795 0.46744 0.0587 Uiso 1 2 calc R . .
H(12A) H -0.33345 0.04956 0.25803 0.0350 Uiso 1 2 calc R . .
H(12B) H -0.31853 0.13049 0.17297 0.0350 Uiso 1 2 calc R . .
H(14) H -0.31066 0.29825 0.20219 0.0430 Uiso 1 2 calc R . .
H(15) H -0.39708 0.42404 0.27878 0.0440 Uiso 1 2 calc R . .
H(16) H -0.51386 0.47631 0.41101 0.0490 Uiso 1 2 calc R . .
H(17) H -0.62043 0.43666 0.53007 0.0533 Uiso 1 2 calc R . .
H(18) H -0.64078 0.27775 0.56934 0.0472 Uiso 1 2 calc R . .
H(22A) H -0.68486 0.14248 0.56175 0.0568 Uiso 1 2 calc R . .
H(22B) H -0.5837 0.10334 0.61785 0.0568 Uiso 1 2 calc R . .
H(22C) H -0.60963 0.02866 0.57167 0.0568 Uiso 1 2 calc R . .
H(23A) H -0.16765 -0.04229 0.19311 0.0336 Uiso 1 2 calc R . .
H(23B) H -0.0628 -0.02811 0.21414 0.0336 Uiso 1 2 calc R . .
H(25) H -0.06895 0.16752 0.13153 0.0407 Uiso 1 2 calc R . .
H(26) H -0.04828 0.25121 -0.01068 0.0449 Uiso 1 2 calc R . .
H(27) H -0.07271 0.27215 -0.17194 0.0516 Uiso 1 2 calc R . .
H(28) H -0.12578 0.2194 -0.27846 0.0601 Uiso 1 2 calc R . .
H(29) H -0.18043 0.0777 -0.24414 0.0558 Uiso 1 2 calc R . .
H(33A) H -0.13336 -0.1042 -0.18595 0.0811 Uiso 1 2 calc R . .
H(33B) H -0.25369 -0.03669 -0.19578 0.0811 Uiso 1 2 calc R . .
H(33C) H -0.22301 -0.14195 -0.12793 0.0811 Uiso 1 2 calc R . .
H(34A) H 0.23266 0.466 0.12202 0.0327 Uiso 1 2 calc R . .
H(34B) H 0.16544 0.56806 0.15287 0.0327 Uiso 1 2 calc R . .
H(36) H 0.12925 0.33199 0.1584 0.0386 Uiso 1 2 calc R . .
H(37) H -0.02024 0.31517 0.1191 0.0402 Uiso 1 2 calc R . .
H(38) H -0.20969 0.39843 0.07641 0.0455 Uiso 1 2 calc R . .
H(39) H -0.3506 0.54395 0.04598 0.0484 Uiso 1 2 calc R . .
H(40) H -0.33625 0.70001 0.04427 0.0447 Uiso 1 2 calc R . .
H(44A) H -0.30182 0.81124 0.12626 0.0592 Uiso 1 2 calc R . .
H(44B) H -0.29804 0.83669 0.02212 0.0592 Uiso 1 2 calc R . .
H(44C) H -0.23622 0.88087 0.07233 0.0592 Uiso 1 2 calc R . .
H(45A) H 0.0603 0.54616 0.29046 0.0312 Uiso 1 2 calc R . .
H(45B) H 0.16414 0.55544 0.31927 0.0312 Uiso 1 2 calc R . .
H(47) H 0.05994 0.35093 0.35468 0.0362 Uiso 1 2 calc R . .
H(48) H 0.03835 0.25067 0.4889 0.0384 Uiso 1 2 calc R . .
H(49) H 0.06111 0.20542 0.65072 0.0412 Uiso 1 2 calc R . .
H(50) H 0.11849 0.23429 0.76953 0.0444 Uiso 1 2 calc R . .
H(51) H 0.17979 0.36977 0.75464 0.0417 Uiso 1 2 calc R . .
H(55A) H 0.24051 0.48664 0.73022 0.0600 Uiso 1 2 calc R . .
H(55B) H 0.12263 0.55911 0.71526 0.0600 Uiso 1 2 calc R . .
H(55C) H 0.2183 0.59756 0.6723 0.0600 Uiso 1 2 calc R . .
H(56A) H 0.31525 0.39059 0.33117 0.0312 Uiso 1 2 calc R . .
H(56B) H 0.33421 0.46754 0.24441 0.0312 Uiso 1 2 calc R . .
H(58) H 0.30688 0.22128 0.31099 0.0379 Uiso 1 2 calc R . .
H(59) H 0.39104 0.0895 0.2405 0.0416 Uiso 1 2 calc R . .
H(60) H 0.50701 0.02796 0.11087 0.0460 Uiso 1 2 calc R . .
H(61) H 0.61294 0.06057 -0.0108 0.0483 Uiso 1 2 calc R . .
H(62) H 0.63386 0.21821 -0.05909 0.0442 Uiso 1 2 calc R . .
H(66A) H 0.57943 0.3919 -0.11489 0.0530 Uiso 1 2 calc R . .
H(66B) H 0.67963 0.35462 -0.05791 0.0530 Uiso 1 2 calc R . .
H(66C) H 0.6062 0.46935 -0.07283 0.0530 Uiso 1 2 calc R . .
H(67A) H 0.37096 -0.23327 0.25733 0.1223 Uiso 1 2 calc R . .
H(67B) H 0.43185 -0.25105 0.34226 0.1223 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl(1) C(67) 1.686(6) yes . .
Cl(2) C(67) 1.707(5) yes . .
O(1) C(8) 1.360(3) yes . .
O(1) C(11) 1.431(3) yes . .
O(2) C(19) 1.361(3) yes . .
O(2) C(22) 1.439(3) yes . .
O(3) C(30) 1.364(4) yes . .
O(3) C(33) 1.423(5) yes . .
O(4) C(41) 1.354(3) yes . .
O(4) C(44) 1.434(3) yes . .
O(5) C(52) 1.368(3) yes . .
O(5) C(55) 1.432(4) yes . .
O(6) C(63) 1.356(3) yes . .
O(6) C(66) 1.428(3) yes . .
N(1) C(1) 1.476(3) yes . .
N(1) C(12) 1.469(3) yes . .
N(1) C(23) 1.475(3) yes . .
N(2) C(2) 1.321(2) yes . .
N(2) C(9) 1.365(3) yes . .
N(3) C(13) 1.319(3) yes . .
N(3) C(20) 1.370(3) yes . .
N(4) C(24) 1.315(3) yes . .
N(4) C(31) 1.369(2) yes . .
N(5) C(34) 1.471(2) yes . .
N(5) C(45) 1.471(3) yes . .
N(5) C(56) 1.468(3) yes . .
N(6) C(35) 1.323(2) yes . .
N(6) C(42) 1.373(3) yes . .
N(7) C(46) 1.318(3) yes . .
N(7) C(53) 1.373(2) yes . .
N(8) C(57) 1.318(3) yes . .
N(8) C(64) 1.368(3) yes . .
C(1) C(2) 1.505(3) yes . .
C(2) C(3) 1.418(4) yes . .
C(3) C(4) 1.357(4) yes . .
C(4) C(10) 1.426(3) yes . .
C(5) C(6) 1.364(3) yes . .
C(5) C(10) 1.417(4) yes . .
C(6) C(7) 1.415(4) yes . .
C(7) C(8) 1.377(4) yes . .
C(8) C(9) 1.440(2) yes . .
C(9) C(10) 1.416(4) yes . .
C(12) C(13) 1.510(3) yes . .
C(13) C(14) 1.419(4) yes . .
C(14) C(15) 1.366(4) yes . .
C(15) C(21) 1.416(3) yes . .
C(16) C(17) 1.365(4) yes . .
C(16) C(21) 1.422(4) yes . .
C(17) C(18) 1.410(4) yes . .
C(18) C(19) 1.380(4) yes . .
C(19) C(20) 1.429(3) yes . .
C(20) C(21) 1.417(4) yes . .
C(23) C(24) 1.505(3) yes . .
C(24) C(25) 1.424(4) yes . .
C(25) C(26) 1.363(3) yes . .
C(26) C(32) 1.414(4) yes . .
C(27) C(28) 1.361(5) yes . .
C(27) C(32) 1.420(3) yes . .
C(28) C(29) 1.409(5) yes . .
C(29) C(30) 1.368(3) yes . .
C(30) C(31) 1.435(4) yes . .
C(31) C(32) 1.416(4) yes . .
C(34) C(35) 1.506(3) yes . .
C(35) C(36) 1.421(3) yes . .
C(36) C(37) 1.359(4) yes . .
C(37) C(43) 1.421(3) yes . .
C(38) C(39) 1.368(3) yes . .
C(38) C(43) 1.423(4) yes . .
C(39) C(40) 1.405(4) yes . .
C(40) C(41) 1.378(4) yes . .
C(41) C(42) 1.441(3) yes . .
C(42) C(43) 1.415(4) yes . .
C(45) C(46) 1.509(3) yes . .
C(46) C(47) 1.426(4) yes . .
C(47) C(48) 1.361(3) yes . .
C(48) C(54) 1.417(4) yes . .
C(49) C(50) 1.363(4) yes . .
C(49) C(54) 1.419(3) yes . .
C(50) C(51) 1.407(4) yes . .
C(51) C(52) 1.372(3) yes . .
C(52) C(53) 1.431(3) yes . .
C(53) C(54) 1.416(3) yes . .
C(56) C(57) 1.509(3) yes . .
C(57) C(58) 1.422(3) yes . .
C(58) C(59) 1.366(3) yes . .
C(59) C(65) 1.413(3) yes . .
C(60) C(61) 1.364(4) yes . .
C(60) C(65) 1.428(4) yes . .
C(61) C(62) 1.404(4) yes . .
C(62) C(63) 1.385(3) yes . .
C(63) C(64) 1.430(3) yes . .
C(64) C(65) 1.420(3) yes . .
C(1) H(1A) 0.990 no . .
C(1) H(1B) 0.990 no . .
C(3) H(3) 0.950 no . .
C(4) H(4) 0.950 no . .
C(5) H(5) 0.950 no . .
C(6) H(6) 0.950 no . .
C(7) H(7) 0.950 no . .
C(11) H(11A) 0.980 no . .
C(11) H(11B) 0.980 no . .
C(11) H(11C) 0.980 no . .
C(12) H(12A) 0.990 no . .
C(12) H(12B) 0.990 no . .
C(14) H(14) 0.950 no . .
C(15) H(15) 0.950 no . .
C(16) H(16) 0.950 no . .
C(17) H(17) 0.950 no . .
C(18) H(18) 0.950 no . .
C(22) H(22A) 0.980 no . .
C(22) H(22B) 0.980 no . .
C(22) H(22C) 0.980 no . .
C(23) H(23A) 0.990 no . .
C(23) H(23B) 0.990 no . .
C(25) H(25) 0.950 no . .
C(26) H(26) 0.950 no . .
C(27) H(27) 0.950 no . .
C(28) H(28) 0.950 no . .
C(29) H(29) 0.950 no . .
C(33) H(33A) 0.980 no . .
C(33) H(33B) 0.980 no . .
C(33) H(33C) 0.980 no . .
C(34) H(34A) 0.990 no . .
C(34) H(34B) 0.990 no . .
C(36) H(36) 0.950 no . .
C(37) H(37) 0.950 no . .
C(38) H(38) 0.950 no . .
C(39) H(39) 0.950 no . .
C(40) H(40) 0.950 no . .
C(44) H(44A) 0.980 no . .
C(44) H(44B) 0.980 no . .
C(44) H(44C) 0.980 no . .
C(45) H(45A) 0.990 no . .
C(45) H(45B) 0.990 no . .
C(47) H(47) 0.950 no . .
C(48) H(48) 0.950 no . .
C(49) H(49) 0.950 no . .
C(50) H(50) 0.950 no . .
C(51) H(51) 0.950 no . .
C(55) H(55A) 0.980 no . .
C(55) H(55B) 0.980 no . .
C(55) H(55C) 0.980 no . .
C(56) H(56A) 0.990 no . .
C(56) H(56B) 0.990 no . .
C(58) H(58) 0.950 no . .
C(59) H(59) 0.950 no . .
C(60) H(60) 0.950 no . .
C(61) H(61) 0.950 no . .
C(62) H(62) 0.950 no . .
C(66) H(66A) 0.980 no . .
C(66) H(66B) 0.980 no . .
C(66) H(66C) 0.980 no . .
C(67) H(67A) 0.990 no . .
C(67) H(67B) 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(8) O(1) C(11) 117.8(2) yes . . .
C(19) O(2) C(22) 117.8(2) yes . . .
C(30) O(3) C(33) 117.6(2) yes . . .
C(41) O(4) C(44) 117.0(2) yes . . .
C(52) O(5) C(55) 115.92(19) yes . . .
C(63) O(6) C(66) 117.93(19) yes . . .
C(1) N(1) C(12) 111.52(16) yes . . .
C(1) N(1) C(23) 110.58(14) yes . . .
C(12) N(1) C(23) 110.42(19) yes . . .
C(2) N(2) C(9) 117.7(2) yes . . .
C(13) N(3) C(20) 118.2(2) yes . . .
C(24) N(4) C(31) 117.7(2) yes . . .
C(34) N(5) C(45) 112.14(14) yes . . .
C(34) N(5) C(56) 112.16(15) yes . . .
C(45) N(5) C(56) 111.37(18) yes . . .
C(35) N(6) C(42) 117.6(2) yes . . .
C(46) N(7) C(53) 117.5(2) yes . . .
C(57) N(8) C(64) 118.12(19) yes . . .
N(1) C(1) C(2) 110.13(17) yes . . .
N(2) C(2) C(1) 118.0(2) yes . . .
N(2) C(2) C(3) 123.2(2) yes . . .
C(1) C(2) C(3) 118.76(17) yes . . .
C(2) C(3) C(4) 119.48(18) yes . . .
C(3) C(4) C(10) 119.5(2) yes . . .
C(6) C(5) C(10) 119.9(3) yes . . .
C(5) C(6) C(7) 121.1(2) yes . . .
C(6) C(7) C(8) 120.28(19) yes . . .
O(1) C(8) C(7) 124.91(18) yes . . .
O(1) C(8) C(9) 115.0(2) yes . . .
C(7) C(8) C(9) 120.1(2) yes . . .
N(2) C(9) C(8) 118.4(2) yes . . .
N(2) C(9) C(10) 123.32(17) yes . . .
C(8) C(9) C(10) 118.2(2) yes . . .
C(4) C(10) C(5) 122.9(2) yes . . .
C(4) C(10) C(9) 116.7(2) yes . . .
C(5) C(10) C(9) 120.38(18) yes . . .
N(1) C(12) C(13) 109.7(2) yes . . .
N(3) C(13) C(12) 117.4(2) yes . . .
N(3) C(13) C(14) 123.3(2) yes . . .
C(12) C(13) C(14) 119.29(19) yes . . .
C(13) C(14) C(15) 118.8(2) yes . . .
C(14) C(15) C(21) 119.9(2) yes . . .
C(17) C(16) C(21) 119.7(3) yes . . .
C(16) C(17) C(18) 121.4(3) yes . . .
C(17) C(18) C(19) 120.3(2) yes . . .
O(2) C(19) C(18) 124.8(2) yes . . .
O(2) C(19) C(20) 115.4(2) yes . . .
C(18) C(19) C(20) 119.7(2) yes . . .
N(3) C(20) C(19) 118.1(2) yes . . .
N(3) C(20) C(21) 122.63(19) yes . . .
C(19) C(20) C(21) 119.2(2) yes . . .
C(15) C(21) C(16) 123.3(2) yes . . .
C(15) C(21) C(20) 117.1(2) yes . . .
C(16) C(21) C(20) 119.6(2) yes . . .
N(1) C(23) C(24) 111.54(16) yes . . .
N(4) C(24) C(23) 117.7(2) yes . . .
N(4) C(24) C(25) 123.09(19) yes . . .
C(23) C(24) C(25) 119.2(2) yes . . .
C(24) C(25) C(26) 119.3(3) yes . . .
C(25) C(26) C(32) 119.6(3) yes . . .
C(28) C(27) C(32) 120.1(3) yes . . .
C(27) C(28) C(29) 121.0(2) yes . . .
C(28) C(29) C(30) 120.4(3) yes . . .
O(3) C(30) C(29) 124.4(3) yes . . .
O(3) C(30) C(31) 115.30(19) yes . . .
C(29) C(30) C(31) 120.3(3) yes . . .
N(4) C(31) C(30) 118.2(2) yes . . .
N(4) C(31) C(32) 123.3(2) yes . . .
C(30) C(31) C(32) 118.46(19) yes . . .
C(26) C(32) C(27) 123.4(2) yes . . .
C(26) C(32) C(31) 116.96(19) yes . . .
C(27) C(32) C(31) 119.6(2) yes . . .
N(5) C(34) C(35) 110.09(17) yes . . .
N(6) C(35) C(34) 118.3(2) yes . . .
N(6) C(35) C(36) 123.3(2) yes . . .
C(34) C(35) C(36) 118.42(17) yes . . .
C(35) C(36) C(37) 119.22(18) yes . . .
C(36) C(37) C(43) 119.7(2) yes . . .
C(39) C(38) C(43) 119.5(3) yes . . .
C(38) C(39) C(40) 121.3(3) yes . . .
C(39) C(40) C(41) 120.9(2) yes . . .
O(4) C(41) C(40) 125.41(18) yes . . .
O(4) C(41) C(42) 115.3(2) yes . . .
C(40) C(41) C(42) 119.3(2) yes . . .
N(6) C(42) C(41) 118.0(2) yes . . .
N(6) C(42) C(43) 123.02(17) yes . . .
C(41) C(42) C(43) 118.9(2) yes . . .
C(37) C(43) C(38) 122.8(2) yes . . .
C(37) C(43) C(42) 117.1(2) yes . . .
C(38) C(43) C(42) 120.08(19) yes . . .
N(5) C(45) C(46) 110.56(16) yes . . .
N(7) C(46) C(45) 118.4(2) yes . . .
N(7) C(46) C(47) 123.06(18) yes . . .
C(45) C(46) C(47) 118.6(2) yes . . .
C(46) C(47) C(48) 119.5(2) yes . . .
C(47) C(48) C(54) 119.5(2) yes . . .
C(50) C(49) C(54) 119.6(3) yes . . .
C(49) C(50) C(51) 120.6(2) yes . . .
C(50) C(51) C(52) 121.0(2) yes . . .
O(5) C(52) C(51) 124.2(2) yes . . .
O(5) C(52) C(53) 115.52(17) yes . . .
C(51) C(52) C(53) 120.3(2) yes . . .
N(7) C(53) C(52) 119.1(2) yes . . .
N(7) C(53) C(54) 123.4(2) yes . . .
C(52) C(53) C(54) 117.51(18) yes . . .
C(48) C(54) C(49) 122.1(2) yes . . .
C(48) C(54) C(53) 116.98(19) yes . . .
C(49) C(54) C(53) 120.9(2) yes . . .
N(5) C(56) C(57) 109.4(2) yes . . .
N(8) C(57) C(56) 117.67(19) yes . . .
N(8) C(57) C(58) 123.3(2) yes . . .
C(56) C(57) C(58) 119.04(18) yes . . .
C(57) C(58) C(59) 118.9(2) yes . . .
C(58) C(59) C(65) 119.8(2) yes . . .
C(61) C(60) C(65) 119.8(2) yes . . .
C(60) C(61) C(62) 121.5(2) yes . . .
C(61) C(62) C(63) 120.5(2) yes . . .
O(6) C(63) C(62) 125.1(2) yes . . .
O(6) C(63) C(64) 115.29(19) yes . . .
C(62) C(63) C(64) 119.7(2) yes . . .
N(8) C(64) C(63) 118.2(2) yes . . .
N(8) C(64) C(65) 122.67(19) yes . . .
C(63) C(64) C(65) 119.1(2) yes . . .
C(59) C(65) C(60) 123.3(2) yes . . .
C(59) C(65) C(64) 117.2(2) yes . . .
C(60) C(65) C(64) 119.5(2) yes . . .
Cl(1) C(67) Cl(2) 114.1(3) yes . . .
N(1) C(1) H(1A) 109.637 no . . .
N(1) C(1) H(1B) 109.632 no . . .
C(2) C(1) H(1A) 109.630 no . . .
C(2) C(1) H(1B) 109.637 no . . .
H(1A) C(1) H(1B) 108.148 no . . .
C(2) C(3) H(3) 120.260 no . . .
C(4) C(3) H(3) 120.260 no . . .
C(3) C(4) H(4) 120.244 no . . .
C(10) C(4) H(4) 120.228 no . . .
C(6) C(5) H(5) 120.059 no . . .
C(10) C(5) H(5) 120.058 no . . .
C(5) C(6) H(6) 119.452 no . . .
C(7) C(6) H(6) 119.448 no . . .
C(6) C(7) H(7) 119.865 no . . .
C(8) C(7) H(7) 119.858 no . . .
O(1) C(11) H(11A) 109.471 no . . .
O(1) C(11) H(11B) 109.468 no . . .
O(1) C(11) H(11C) 109.476 no . . .
H(11A) C(11) H(11B) 109.464 no . . .
H(11A) C(11) H(11C) 109.467 no . . .
H(11B) C(11) H(11C) 109.483 no . . .
N(1) C(12) H(12A) 109.744 no . . .
N(1) C(12) H(12B) 109.738 no . . .
C(13) C(12) H(12A) 109.737 no . . .
C(13) C(12) H(12B) 109.735 no . . .
H(12A) C(12) H(12B) 108.205 no . . .
C(13) C(14) H(14) 120.592 no . . .
C(15) C(14) H(14) 120.589 no . . .
C(14) C(15) H(15) 120.029 no . . .
C(21) C(15) H(15) 120.041 no . . .
C(17) C(16) H(16) 120.129 no . . .
C(21) C(16) H(16) 120.127 no . . .
C(16) C(17) H(17) 119.308 no . . .
C(18) C(17) H(17) 119.304 no . . .
C(17) C(18) H(18) 119.852 no . . .
C(19) C(18) H(18) 119.856 no . . .
O(2) C(22) H(22A) 109.478 no . . .
O(2) C(22) H(22B) 109.472 no . . .
O(2) C(22) H(22C) 109.471 no . . .
H(22A) C(22) H(22B) 109.469 no . . .
H(22A) C(22) H(22C) 109.467 no . . .
H(22B) C(22) H(22C) 109.470 no . . .
N(1) C(23) H(23A) 109.319 no . . .
N(1) C(23) H(23B) 109.319 no . . .
C(24) C(23) H(23A) 109.313 no . . .
C(24) C(23) H(23B) 109.314 no . . .
H(23A) C(23) H(23B) 107.964 no . . .
C(24) C(25) H(25) 120.337 no . . .
C(26) C(25) H(25) 120.346 no . . .
C(25) C(26) H(26) 120.209 no . . .
C(32) C(26) H(26) 120.224 no . . .
C(28) C(27) H(27) 119.932 no . . .
C(32) C(27) H(27) 119.936 no . . .
C(27) C(28) H(28) 119.490 no . . .
C(29) C(28) H(28) 119.476 no . . .
C(28) C(29) H(29) 119.815 no . . .
C(30) C(29) H(29) 119.804 no . . .
O(3) C(33) H(33A) 109.479 no . . .
O(3) C(33) H(33B) 109.471 no . . .
O(3) C(33) H(33C) 109.480 no . . .
H(33A) C(33) H(33B) 109.469 no . . .
H(33A) C(33) H(33C) 109.464 no . . .
H(33B) C(33) H(33C) 109.464 no . . .
N(5) C(34) H(34A) 109.646 no . . .
N(5) C(34) H(34B) 109.635 no . . .
C(35) C(34) H(34A) 109.647 no . . .
C(35) C(34) H(34B) 109.643 no . . .
H(34A) C(34) H(34B) 108.154 no . . .
C(35) C(36) H(36) 120.400 no . . .
C(37) C(36) H(36) 120.382 no . . .
C(36) C(37) H(37) 120.141 no . . .
C(43) C(37) H(37) 120.135 no . . .
C(39) C(38) H(38) 120.268 no . . .
C(43) C(38) H(38) 120.259 no . . .
C(38) C(39) H(39) 119.331 no . . .
C(40) C(39) H(39) 119.341 no . . .
C(39) C(40) H(40) 119.534 no . . .
C(41) C(40) H(40) 119.547 no . . .
O(4) C(44) H(44A) 109.475 no . . .
O(4) C(44) H(44B) 109.474 no . . .
O(4) C(44) H(44C) 109.462 no . . .
H(44A) C(44) H(44B) 109.474 no . . .
H(44A) C(44) H(44C) 109.479 no . . .
H(44B) C(44) H(44C) 109.464 no . . .
N(5) C(45) H(45A) 109.545 no . . .
N(5) C(45) H(45B) 109.535 no . . .
C(46) C(45) H(45A) 109.530 no . . .
C(46) C(45) H(45B) 109.537 no . . .
H(45A) C(45) H(45B) 108.088 no . . .
C(46) C(47) H(47) 120.253 no . . .
C(48) C(47) H(47) 120.246 no . . .
C(47) C(48) H(48) 120.251 no . . .
C(54) C(48) H(48) 120.239 no . . .
C(50) C(49) H(49) 120.222 no . . .
C(54) C(49) H(49) 120.225 no . . .
C(49) C(50) H(50) 119.696 no . . .
C(51) C(50) H(50) 119.710 no . . .
C(50) C(51) H(51) 119.505 no . . .
C(52) C(51) H(51) 119.508 no . . .
O(5) C(55) H(55A) 109.466 no . . .
O(5) C(55) H(55B) 109.471 no . . .
O(5) C(55) H(55C) 109.474 no . . .
H(55A) C(55) H(55B) 109.462 no . . .
H(55A) C(55) H(55C) 109.479 no . . .
H(55B) C(55) H(55C) 109.474 no . . .
N(5) C(56) H(56A) 109.806 no . . .
N(5) C(56) H(56B) 109.808 no . . .
C(57) C(56) H(56A) 109.800 no . . .
C(57) C(56) H(56B) 109.799 no . . .
H(56A) C(56) H(56B) 108.241 no . . .
C(57) C(58) H(58) 120.556 no . . .
C(59) C(58) H(58) 120.558 no . . .
C(58) C(59) H(59) 120.089 no . . .
C(65) C(59) H(59) 120.085 no . . .
C(61) C(60) H(60) 120.112 no . . .
C(65) C(60) H(60) 120.105 no . . .
C(60) C(61) H(61) 119.267 no . . .
C(62) C(61) H(61) 119.273 no . . .
C(61) C(62) H(62) 119.750 no . . .
C(63) C(62) H(62) 119.755 no . . .
O(6) C(66) H(66A) 109.471 no . . .
O(6) C(66) H(66B) 109.470 no . . .
O(6) C(66) H(66C) 109.463 no . . .
H(66A) C(66) H(66B) 109.475 no . . .
H(66A) C(66) H(66C) 109.478 no . . .
H(66B) C(66) H(66C) 109.470 no . . .
Cl(1) C(67) H(67A) 108.734 no . . .
Cl(1) C(67) H(67B) 108.724 no . . .
Cl(2) C(67) H(67A) 108.727 no . . .
Cl(2) C(67) H(67B) 108.730 no . . .
H(67A) C(67) H(67B) 107.631 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C11 O1 C8 C7 -8.1(3) no . . . .
C11 O1 C8 C9 171.25(18) no . . . .
C22 O2 C19 C18 -3.0(3) no . . . .
C22 O2 C19 C20 177.10(18) no . . . .
C33 O3 C30 C29 11.9(3) no . . . .
C33 O3 C30 C31 -167.3(2) no . . . .
C44 O4 C41 C40 14.0(3) no . . . .
C44 O4 C41 C42 -164.75(18) no . . . .
C55 O5 C52 C51 -17.7(3) no . . . .
C55 O5 C52 C53 162.41(17) no . . . .
C66 O6 C63 C62 1.5(3) no . . . .
C66 O6 C63 C64 -178.71(18) no . . . .
C1 N1 C12 C13 67.2(2) no . . . .
C12 N1 C1 C2 -159.84(17) no . . . .
C1 N1 C23 C24 -160.24(17) no . . . .
C23 N1 C1 C2 76.9(2) no . . . .
C12 N1 C23 C24 75.8(2) no . . . .
C23 N1 C12 C13 -169.46(14) no . . . .
C2 N2 C9 C8 -177.31(15) no . . . .
C2 N2 C9 C10 0.5(3) no . . . .
C9 N2 C2 C1 179.35(14) no . . . .
C9 N2 C2 C3 -0.0(3) no . . . .
C13 N3 C20 C19 179.22(17) no . . . .
C13 N3 C20 C21 -1.8(3) no . . . .
C20 N3 C13 C12 177.65(16) no . . . .
C20 N3 C13 C14 -0.2(3) no . . . .
C24 N4 C31 C30 -179.99(14) no . . . .
C24 N4 C31 C32 0.2(2) no . . . .
C31 N4 C24 C23 -178.96(13) no . . . .
C31 N4 C24 C25 -1.0(2) no . . . .
C34 N5 C45 C46 156.42(17) no . . . .
C45 N5 C34 C35 -80.0(2) no . . . .
C34 N5 C56 C57 -70.7(2) no . . . .
C56 N5 C34 C35 153.81(16) no . . . .
C45 N5 C56 C57 162.66(14) no . . . .
C56 N5 C45 C46 -77.0(2) no . . . .
C35 N6 C42 C41 176.24(14) no . . . .
C35 N6 C42 C43 -1.4(3) no . . . .
C42 N6 C35 C34 -178.65(14) no . . . .
C42 N6 C35 C36 1.2(3) no . . . .
C46 N7 C53 C52 179.30(14) no . . . .
C46 N7 C53 C54 -0.3(2) no . . . .
C53 N7 C46 C45 -179.50(13) no . . . .
C53 N7 C46 C47 0.9(2) no . . . .
C57 N8 C64 C63 -179.01(17) no . . . .
C57 N8 C64 C65 1.2(3) no . . . .
C64 N8 C57 C56 -177.87(16) no . . . .
C64 N8 C57 C58 0.5(3) no . . . .
N1 C1 C2 N2 -122.41(18) no . . . .
N1 C1 C2 C3 57.0(2) no . . . .
N2 C2 C3 C4 -0.4(3) no . . . .
C1 C2 C3 C4 -179.78(16) no . . . .
C2 C3 C4 C10 0.4(3) no . . . .
C3 C4 C10 C5 178.60(18) no . . . .
C3 C4 C10 C9 0.0(3) no . . . .
C6 C5 C10 C4 -177.38(19) no . . . .
C6 C5 C10 C9 1.2(3) no . . . .
C10 C5 C6 C7 -0.2(3) no . . . .
C5 C6 C7 C8 -0.6(3) no . . . .
C6 C7 C8 O1 179.64(18) no . . . .
C6 C7 C8 C9 0.4(3) no . . . .
O1 C8 C9 N2 -0.9(3) no . . . .
O1 C8 C9 C10 -178.78(15) no . . . .
C7 C8 C9 N2 178.44(17) no . . . .
C7 C8 C9 C10 0.6(3) no . . . .
N2 C9 C10 C4 -0.5(3) no . . . .
N2 C9 C10 C5 -179.09(16) no . . . .
C8 C9 C10 C4 177.30(16) no . . . .
C8 C9 C10 C5 -1.3(3) no . . . .
N1 C12 C13 N3 -109.1(2) no . . . .
N1 C12 C13 C14 68.8(2) no . . . .
N3 C13 C14 C15 0.8(3) no . . . .
C12 C13 C14 C15 -177.01(18) no . . . .
C13 C14 C15 C21 0.5(3) no . . . .
C14 C15 C21 C16 178.9(2) no . . . .
C14 C15 C21 C20 -2.3(3) no . . . .
C17 C16 C21 C15 177.7(2) no . . . .
C17 C16 C21 C20 -1.1(4) no . . . .
C21 C16 C17 C18 0.6(4) no . . . .
C16 C17 C18 C19 0.2(4) no . . . .
C17 C18 C19 O2 179.7(2) no . . . .
C17 C18 C19 C20 -0.4(3) no . . . .
O2 C19 C20 N3 -1.2(3) no . . . .
O2 C19 C20 C21 179.76(17) no . . . .
C18 C19 C20 N3 178.93(19) no . . . .
C18 C19 C20 C21 -0.1(3) no . . . .
N3 C20 C21 C15 3.0(3) no . . . .
N3 C20 C21 C16 -178.12(18) no . . . .
C19 C20 C21 C15 -177.99(18) no . . . .
C19 C20 C21 C16 0.9(3) no . . . .
N1 C23 C24 N4 -128.59(19) no . . . .
N1 C23 C24 C25 53.4(2) no . . . .
N4 C24 C25 C26 0.2(3) no . . . .
C23 C24 C25 C26 178.15(15) no . . . .
C24 C25 C26 C32 1.3(3) no . . . .
C25 C26 C32 C27 177.77(17) no . . . .
C25 C26 C32 C31 -2.0(3) no . . . .
C28 C27 C32 C26 -179.07(19) no . . . .
C28 C27 C32 C31 0.7(3) no . . . .
C32 C27 C28 C29 -2.2(3) no . . . .
C27 C28 C29 C30 1.3(3) no . . . .
C28 C29 C30 O3 -178.09(19) no . . . .
C28 C29 C30 C31 1.1(3) no . . . .
O3 C30 C31 N4 -3.1(2) no . . . .
O3 C30 C31 C32 176.69(15) no . . . .
C29 C30 C31 N4 177.62(17) no . . . .
C29 C30 C31 C32 -2.6(3) no . . . .
N4 C31 C32 C26 1.2(3) no . . . .
N4 C31 C32 C27 -178.53(15) no . . . .
C30 C31 C32 C26 -178.54(15) no . . . .
C30 C31 C32 C27 1.7(3) no . . . .
N5 C34 C35 N6 118.46(17) no . . . .
N5 C34 C35 C36 -61.4(2) no . . . .
N6 C35 C36 C37 0.5(3) no . . . .
C34 C35 C36 C37 -179.65(16) no . . . .
C35 C36 C37 C43 -2.0(3) no . . . .
C36 C37 C43 C38 -176.00(18) no . . . .
C36 C37 C43 C42 1.8(3) no . . . .
C39 C38 C43 C37 176.72(19) no . . . .
C39 C38 C43 C42 -1.0(3) no . . . .
C43 C38 C39 C40 0.5(3) no . . . .
C38 C39 C40 C41 0.9(3) no . . . .
C39 C40 C41 O4 179.54(19) no . . . .
C39 C40 C41 C42 -1.7(3) no . . . .
O4 C41 C42 N6 2.3(2) no . . . .
O4 C41 C42 C43 -179.95(15) no . . . .
C40 C41 C42 N6 -176.53(17) no . . . .
C40 C41 C42 C43 1.2(3) no . . . .
N6 C42 C43 C37 -0.1(3) no . . . .
N6 C42 C43 C38 177.78(15) no . . . .
C41 C42 C43 C37 -177.71(15) no . . . .
C41 C42 C43 C38 0.2(3) no . . . .
N5 C45 C46 N7 125.96(18) no . . . .
N5 C45 C46 C47 -54.4(2) no . . . .
N7 C46 C47 C48 -0.1(3) no . . . .
C45 C46 C47 C48 -179.75(15) no . . . .
C46 C47 C48 C54 -1.2(3) no . . . .
C47 C48 C54 C49 -177.70(16) no . . . .
C47 C48 C54 C53 1.7(3) no . . . .
C50 C49 C54 C48 177.87(16) no . . . .
C50 C49 C54 C53 -1.5(3) no . . . .
C54 C49 C50 C51 2.3(3) no . . . .
C49 C50 C51 C52 -0.3(3) no . . . .
C50 C51 C52 O5 177.71(17) no . . . .
C50 C51 C52 C53 -2.4(3) no . . . .
O5 C52 C53 N7 3.3(2) no . . . .
O5 C52 C53 C54 -177.01(14) no . . . .
C51 C52 C53 N7 -176.53(16) no . . . .
C51 C52 C53 C54 3.1(3) no . . . .
N7 C53 C54 C48 -0.9(2) no . . . .
N7 C53 C54 C49 178.43(14) no . . . .
C52 C53 C54 C48 179.44(14) no . . . .
C52 C53 C54 C49 -1.2(2) no . . . .
N5 C56 C57 N8 106.7(2) no . . . .
N5 C56 C57 C58 -71.7(2) no . . . .
N8 C57 C58 C59 -0.8(3) no . . . .
C56 C57 C58 C59 177.52(17) no . . . .
C57 C58 C59 C65 -0.6(3) no . . . .
C58 C59 C65 C60 -179.6(2) no . . . .
C58 C59 C65 C64 2.1(3) no . . . .
C61 C60 C65 C59 -177.3(2) no . . . .
C61 C60 C65 C64 0.9(4) no . . . .
C65 C60 C61 C62 -0.5(4) no . . . .
C60 C61 C62 C63 -0.2(4) no . . . .
C61 C62 C63 O6 -179.7(2) no . . . .
C61 C62 C63 C64 0.5(3) no . . . .
O6 C63 C64 N8 0.4(3) no . . . .
O6 C63 C64 C65 -179.86(16) no . . . .
C62 C63 C64 N8 -179.84(19) no . . . .
C62 C63 C64 C65 -0.1(3) no . . . .
N8 C64 C65 C59 -2.5(3) no . . . .
N8 C64 C65 C60 179.09(17) no . . . .
C63 C64 C65 C59 177.73(18) no . . . .
C63 C64 C65 C60 -0.7(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O(1) N(2) 2.664(2) no . .
O(2) N(3) 2.659(2) no . .
O(3) N(4) 2.666(3) no . .
O(4) N(6) 2.665(2) no . .
O(5) N(7) 2.688(3) no . .
O(6) N(8) 2.655(2) no . .
N(1) N(2) 3.456(2) no . .
N(1) N(3) 3.340(2) no . .
N(1) N(4) 3.507(3) no . .
N(1) C(3) 2.975(4) no . .
N(1) C(14) 3.081(3) no . .
N(1) C(25) 2.984(3) no . .
N(2) C(4) 2.810(3) no . .
N(3) C(1) 3.362(2) no . .
N(3) C(15) 2.804(3) no . .
N(4) C(26) 2.811(3) no . .
N(5) N(6) 3.429(2) no . .
N(5) N(7) 3.486(2) no . .
N(5) N(8) 3.319(2) no . .
N(5) C(36) 3.007(3) no . .
N(5) C(47) 2.965(3) no . .
N(5) C(58) 3.098(3) no . .
N(6) C(37) 2.812(3) no . .
N(7) C(48) 2.817(3) no . .
N(8) C(34) 3.372(2) no . .
N(8) C(59) 2.807(3) no . .
C(1) C(13) 2.956(3) no . .
C(2) C(10) 2.758(4) no . .
C(2) C(23) 3.054(3) no . .
C(3) C(9) 2.733(3) no . .
C(5) C(8) 2.814(4) no . .
C(6) C(9) 2.813(4) no . .
C(7) C(10) 2.801(3) no . .
C(7) C(11) 2.824(4) no . .
C(12) C(24) 3.061(3) no . .
C(13) C(21) 2.757(3) no . .
C(14) C(20) 2.745(3) no . .
C(16) C(19) 2.818(4) no . .
C(17) C(20) 2.800(4) no . .
C(18) C(21) 2.806(3) no . .
C(18) C(22) 2.823(4) no . .
C(24) C(32) 2.758(3) no . .
C(25) C(31) 2.730(4) no . .
C(27) C(30) 2.802(4) no . .
C(28) C(31) 2.804(3) no . .
C(29) C(32) 2.801(4) no . .
C(29) C(33) 2.811(6) no . .
C(34) C(57) 2.995(2) no . .
C(35) C(43) 2.757(4) no . .
C(35) C(45) 3.107(3) no . .
C(36) C(42) 2.740(3) no . .
C(38) C(41) 2.825(4) no . .
C(39) C(42) 2.806(4) no . .
C(40) C(43) 2.799(3) no . .
C(40) C(44) 2.822(4) no . .
C(46) C(54) 2.761(3) no . .
C(46) C(56) 3.070(3) no . .
C(47) C(53) 2.731(4) no . .
C(49) C(52) 2.807(4) no . .
C(50) C(53) 2.820(3) no . .
C(51) C(54) 2.779(4) no . .
C(51) C(55) 2.794(5) no . .
C(57) C(65) 2.756(3) no . .
C(58) C(64) 2.743(3) no . .
C(60) C(63) 2.819(4) no . .
C(61) C(64) 2.805(3) no . .
C(62) C(65) 2.807(3) no . .
C(62) C(66) 2.823(4) no . .
O(1) C(28) 3.524(3) no . 2_555
O(1) C(48) 3.418(3) no . 2_556
O(2) O(2) 3.401(2) no . 2_456
O(2) C(6) 3.518(3) no . 2_556
O(2) C(22) 3.496(3) no . 2_456
O(3) C(44) 3.116(3) no . 1_545
O(3) C(61) 3.596(3) no . 1_455
O(4) C(50) 3.489(3) no . 2_566
O(4) C(51) 3.479(3) no . 2_566
O(5) C(11) 3.124(3) no . 1_565
O(5) C(17) 3.434(3) no . 1_655
O(5) C(47) 3.563(3) no . 2_566
O(6) O(6) 3.304(2) no . 2_665
O(6) C(39) 3.564(3) no . 2_565
O(6) C(66) 3.421(3) no . 2_665
N(2) C(10) 3.571(3) no . 2_556
N(2) C(28) 3.579(3) no . 2_555
N(2) C(29) 3.553(3) no . 2_555
N(3) C(57) 3.507(2) no . 1_455
N(3) C(58) 3.309(3) no . 1_455
N(3) C(59) 3.500(3) no . 1_455
N(4) C(61) 3.530(3) no . 1_455
N(6) C(37) 3.555(3) no . 2_565
N(6) C(43) 3.510(3) no . 2_565
N(6) C(51) 3.480(3) no . 2_566
N(7) C(17) 3.529(3) no . 1_655
N(8) C(13) 3.514(2) no . 1_655
N(8) C(14) 3.377(3) no . 1_655
N(8) C(66) 3.572(3) no . 2_665
C(6) O(2) 3.518(3) no . 2_556
C(7) C(20) 3.574(3) no . 2_556
C(7) C(67) 3.561(6) no . .
C(9) C(29) 3.485(3) no . 2_555
C(10) N(2) 3.571(3) no . 2_556
C(11) O(5) 3.124(3) no . 1_545
C(12) C(64) 3.581(3) no . 1_455
C(12) C(65) 3.424(3) no . 1_455
C(13) N(8) 3.514(2) no . 1_455
C(13) C(64) 3.450(3) no . 1_455
C(14) N(8) 3.377(3) no . 1_455
C(17) O(5) 3.434(3) no . 1_455
C(17) N(7) 3.529(3) no . 1_455
C(18) C(52) 3.584(3) no . 1_455
C(18) C(53) 3.483(3) no . 1_455
C(20) C(7) 3.574(3) no . 2_556
C(20) C(57) 3.445(3) no . 1_455
C(20) C(58) 3.492(4) no . 1_455
C(21) C(56) 3.432(3) no . 1_455
C(22) O(2) 3.496(3) no . 2_456
C(28) O(1) 3.524(3) no . 2_555
C(28) N(2) 3.579(3) no . 2_555
C(29) N(2) 3.553(3) no . 2_555
C(29) C(9) 3.485(3) no . 2_555
C(31) C(62) 3.542(3) no . 1_455
C(33) C(59) 3.518(5) no . 2_555
C(35) C(43) 3.558(3) no . 2_565
C(36) C(42) 3.586(3) no . 2_565
C(37) N(6) 3.555(3) no . 2_565
C(37) C(42) 3.532(3) no . 2_565
C(39) O(6) 3.564(3) no . 2_565
C(41) C(51) 3.570(3) no . 2_566
C(42) C(36) 3.586(3) no . 2_565
C(42) C(37) 3.532(3) no . 2_565
C(42) C(51) 3.581(3) no . 2_566
C(43) N(6) 3.510(3) no . 2_565
C(43) C(35) 3.558(3) no . 2_565
C(43) C(55) 3.476(3) no . 2_566
C(44) O(3) 3.116(3) no . 1_565
C(46) C(53) 3.503(3) no . 2_566
C(47) O(5) 3.563(3) no . 2_566
C(48) O(1) 3.418(3) no . 2_556
C(50) O(4) 3.489(3) no . 2_566
C(51) O(4) 3.479(3) no . 2_566
C(51) N(6) 3.480(3) no . 2_566
C(51) C(41) 3.570(3) no . 2_566
C(51) C(42) 3.581(3) no . 2_566
C(52) C(18) 3.584(3) no . 1_655
C(53) C(18) 3.483(3) no . 1_655
C(53) C(46) 3.503(3) no . 2_566
C(55) C(43) 3.476(3) no . 2_566
C(56) C(21) 3.432(3) no . 1_655
C(57) N(3) 3.507(2) no . 1_655
C(57) C(20) 3.445(3) no . 1_655
C(58) N(3) 3.309(3) no . 1_655
C(58) C(20) 3.492(4) no . 1_655
C(59) N(3) 3.500(3) no . 1_655
C(59) C(33) 3.518(5) no . 2_555
C(61) O(3) 3.596(3) no . 1_655
C(61) N(4) 3.530(3) no . 1_655
C(62) C(31) 3.542(3) no . 1_655
C(64) C(12) 3.581(3) no . 1_655
C(64) C(13) 3.450(3) no . 1_655
C(65) C(12) 3.424(3) no . 1_655
C(66) O(6) 3.421(3) no . 2_665
C(66) N(8) 3.572(3) no . 2_665
C(67) C(7) 3.561(6) no . .
O(1) H(7) 2.6444 no . .
O(2) H(18) 2.6463 no . .
O(3) H(29) 2.6285 no . .
O(4) H(40) 2.6458 no . .
O(5) H(51) 2.6266 no . .
O(6) H(62) 2.6505 no . .
N(1) H(3) 2.8139 no . .
N(1) H(14) 3.0245 no . .
N(1) H(25) 2.7940 no . .
N(2) H(1A) 2.4691 no . .
N(2) H(1B) 3.0419 no . .
N(2) H(3) 3.2518 no . .
N(2) H(23B) 2.9574 no . .
N(3) H(1B) 2.6353 no . .
N(3) H(12A) 2.4703 no . .
N(3) H(12B) 3.1069 no . .
N(3) H(14) 3.2535 no . .
N(4) H(12B) 3.1288 no . .
N(4) H(23A) 2.4579 no . .
N(4) H(23B) 2.9928 no . .
N(4) H(25) 3.2509 no . .
N(5) H(36) 2.8717 no . .
N(5) H(47) 2.7841 no . .
N(5) H(58) 3.0560 no . .
N(6) H(34A) 3.0698 no . .
N(6) H(34B) 2.4777 no . .
N(6) H(36) 3.2582 no . .
N(6) H(45A) 2.9715 no . .
N(7) H(45A) 3.0254 no . .
N(7) H(45B) 2.4787 no . .
N(7) H(47) 3.2548 no . .
N(7) H(56A) 3.0676 no . .
N(8) H(34A) 2.6244 no . .
N(8) H(56A) 3.1211 no . .
N(8) H(56B) 2.4808 no . .
N(8) H(58) 3.2547 no . .
C(1) H(3) 2.6675 no . .
C(1) H(12A) 2.5941 no . .
C(1) H(12B) 3.2846 no . .
C(1) H(23A) 2.7693 no . .
C(1) H(23B) 2.4845 no . .
C(2) H(4) 3.2620 no . .
C(2) H(23B) 2.6548 no . .
C(3) H(1A) 3.3284 no . .
C(3) H(1B) 2.7814 no . .
C(3) H(23B) 3.4422 no . .
C(3) H(25) 3.3466 no . .
C(4) H(5) 2.6936 no . .
C(5) H(4) 2.6991 no . .
C(5) H(7) 3.2692 no . .
C(7) H(5) 3.2778 no . .
C(7) H(11A) 2.7140 no . .
C(7) H(11B) 2.8136 no . .
C(8) H(6) 3.2712 no . .
C(8) H(11A) 2.6271 no . .
C(8) H(11B) 2.6313 no . .
C(8) H(11C) 3.2014 no . .
C(9) H(4) 3.2874 no . .
C(9) H(5) 3.3137 no . .
C(9) H(7) 3.3011 no . .
C(10) H(3) 3.2702 no . .
C(10) H(6) 3.2653 no . .
C(11) H(7) 2.5266 no . .
C(12) H(1A) 2.7898 no . .
C(12) H(1B) 2.5043 no . .
C(12) H(14) 2.6882 no . .
C(12) H(23A) 2.5134 no . .
C(12) H(23B) 3.2548 no . .
C(13) H(1A) 3.5418 no . .
C(13) H(1B) 2.5185 no . .
C(13) H(15) 3.2628 no . .
C(14) H(1B) 3.3818 no . .
C(14) H(3) 3.4085 no . .
C(14) H(12A) 3.3342 no . .
C(14) H(12B) 2.7229 no . .
C(15) H(16) 2.7017 no . .
C(16) H(15) 2.6983 no . .
C(16) H(18) 3.2694 no . .
C(18) H(16) 3.2777 no . .
C(18) H(22A) 2.7502 no . .
C(18) H(22B) 2.7736 no . .
C(19) H(17) 3.2699 no . .
C(19) H(22A) 2.6390 no . .
C(19) H(22B) 2.6331 no . .
C(19) H(22C) 3.2072 no . .
C(20) H(1B) 3.5217 no . .
C(20) H(15) 3.2834 no . .
C(20) H(16) 3.3126 no . .
C(20) H(18) 3.2897 no . .
C(21) H(14) 3.2738 no . .
C(21) H(17) 3.2691 no . .
C(22) H(18) 2.5191 no . .
C(23) H(1A) 2.5170 no . .
C(23) H(1B) 3.2632 no . .
C(23) H(12A) 2.6967 no . .
C(23) H(12B) 2.5417 no . .
C(23) H(25) 2.6840 no . .
C(24) H(12A) 3.5599 no . .
C(24) H(12B) 2.6846 no . .
C(24) H(26) 3.2708 no . .
C(25) H(12B) 3.3512 no . .
C(25) H(23A) 3.3340 no . .
C(25) H(23B) 2.8144 no . .
C(26) H(27) 2.6958 no . .
C(27) H(26) 2.6984 no . .
C(27) H(29) 3.2610 no . .
C(29) H(27) 3.2684 no . .
C(29) H(33A) 2.8187 no . .
C(29) H(33B) 2.6849 no . .
C(30) H(28) 3.2589 no . .
C(30) H(33A) 2.6212 no . .
C(30) H(33B) 2.6220 no . .
C(30) H(33C) 3.1975 no . .
C(31) H(26) 3.2796 no . .
C(31) H(27) 3.3085 no . .
C(31) H(29) 3.2910 no . .
C(32) H(25) 3.2641 no . .
C(32) H(28) 3.2680 no . .
C(33) H(29) 2.5156 no . .
C(34) H(36) 2.6675 no . .
C(34) H(45A) 2.4928 no . .
C(34) H(45B) 2.8214 no . .
C(34) H(56A) 3.2824 no . .
C(34) H(56B) 2.5784 no . .
C(35) H(37) 3.2635 no . .
C(35) H(45A) 2.7397 no . .
C(35) H(47) 3.5636 no . .
C(36) H(34A) 2.7517 no . .
C(36) H(34B) 3.3304 no . .
C(36) H(47) 3.2961 no . .
C(37) H(38) 2.6979 no . .
C(38) H(37) 2.6956 no . .
C(38) H(40) 3.2655 no . .
C(40) H(38) 3.2756 no . .
C(40) H(44A) 2.8447 no . .
C(40) H(44B) 2.6806 no . .
C(41) H(39) 3.2704 no . .
C(41) H(44A) 2.6157 no . .
C(41) H(44B) 2.6124 no . .
C(41) H(44C) 3.1900 no . .
C(42) H(37) 3.2853 no . .
C(42) H(38) 3.3164 no . .
C(42) H(40) 3.2940 no . .
C(43) H(36) 3.2689 no . .
C(43) H(39) 3.2700 no . .
C(44) H(40) 2.5319 no . .
C(45) H(34A) 3.2656 no . .
C(45) H(34B) 2.5217 no . .
C(45) H(47) 2.6741 no . .
C(45) H(56A) 2.5154 no . .
C(45) H(56B) 2.7637 no . .
C(46) H(48) 3.2730 no . .
C(46) H(56A) 2.6884 no . .
C(47) H(45A) 2.8040 no . .
C(47) H(45B) 3.3359 no . .
C(47) H(56A) 3.4177 no . .
C(47) H(58) 3.4663 no . .
C(48) H(49) 2.6770 no . .
C(49) H(48) 2.6764 no . .
C(49) H(51) 3.2554 no . .
C(51) H(49) 3.2659 no . .
C(51) H(55A) 2.6226 no . .
C(51) H(55B) 2.8376 no . .
C(52) H(50) 3.2690 no . .
C(52) H(55A) 2.6011 no . .
C(52) H(55B) 2.6078 no . .
C(52) H(55C) 3.1928 no . .
C(53) H(48) 3.2823 no . .
C(53) H(49) 3.3216 no . .
C(53) H(51) 3.2890 no . .
C(54) H(47) 3.2641 no . .
C(54) H(50) 3.2648 no . .
C(55) H(51) 2.5005 no . .
C(56) H(34A) 2.4802 no . .
C(56) H(34B) 2.8419 no . .
C(56) H(45A) 3.2611 no . .
C(56) H(45B) 2.5228 no . .
C(56) H(58) 2.6855 no . .
C(57) H(34A) 2.5773 no . .
C(57) H(36) 3.4527 no . .
C(57) H(59) 3.2664 no . .
C(58) H(34A) 3.5452 no . .
C(58) H(36) 3.2947 no . .
C(58) H(56A) 2.7051 no . .
C(58) H(56B) 3.3323 no . .
C(59) H(60) 2.7059 no . .
C(60) H(59) 2.7002 no . .
C(60) H(62) 3.2632 no . .
C(62) H(60) 3.2713 no . .
C(62) H(66A) 2.7808 no . .
C(62) H(66B) 2.7406 no . .
C(63) H(61) 3.2712 no . .
C(63) H(66A) 2.6312 no . .
C(63) H(66B) 2.6195 no . .
C(63) H(66C) 3.1957 no . .
C(64) H(34A) 3.5705 no . .
C(64) H(59) 3.2849 no . .
C(64) H(60) 3.3188 no . .
C(64) H(62) 3.2932 no . .
C(65) H(58) 3.2695 no . .
C(65) H(61) 3.2742 no . .
C(66) H(62) 2.5246 no . .
H(1A) H(12A) 2.6027 no . .
H(1A) H(23A) 2.5297 no . .
H(1A) H(23B) 2.5012 no . .
H(1B) H(3) 2.7426 no . .
H(1B) H(12A) 2.6356 no . .
H(1B) H(12B) 3.4602 no . .
H(1B) H(23A) 3.5407 no . .
H(1B) H(23B) 3.4483 no . .
H(3) H(4) 2.3141 no . .
H(3) H(14) 3.3156 no . .
H(3) H(25) 3.0988 no . .
H(4) H(5) 2.5502 no . .
H(5) H(6) 2.3070 no . .
H(6) H(7) 2.3549 no . .
H(7) H(11A) 2.2191 no . .
H(7) H(11B) 2.4244 no . .
H(7) H(11C) 3.4948 no . .
H(12A) H(23A) 2.4292 no . .
H(12A) H(23B) 3.4904 no . .
H(12B) H(14) 2.6315 no . .
H(12B) H(23A) 2.6198 no . .
H(12B) H(23B) 3.4969 no . .
H(12B) H(25) 3.5782 no . .
H(14) H(15) 2.3249 no . .
H(14) H(25) 3.3806 no . .
H(15) H(16) 2.5572 no . .
H(16) H(17) 2.3072 no . .
H(17) H(18) 2.3482 no . .
H(18) H(22A) 2.2810 no . .
H(18) H(22B) 2.3429 no . .
H(18) H(22C) 3.4915 no . .
H(23B) H(25) 2.8090 no . .
H(25) H(26) 2.3210 no . .
H(26) H(27) 2.5541 no . .
H(27) H(28) 2.3031 no . .
H(28) H(29) 2.3486 no . .
H(29) H(33A) 2.4644 no . .
H(29) H(33B) 2.1646 no . .
H(29) H(33C) 3.4788 no . .
H(34A) H(36) 2.6956 no . .
H(34A) H(45A) 3.4536 no . .
H(34A) H(45B) 3.5607 no . .
H(34A) H(56A) 3.4444 no . .
H(34A) H(56B) 2.5399 no . .
H(34B) H(45A) 2.4603 no . .
H(34B) H(45B) 2.5980 no . .
H(34B) H(56B) 2.6624 no . .
H(36) H(37) 2.3165 no . .
H(36) H(47) 3.1769 no . .
H(36) H(58) 3.3636 no . .
H(37) H(38) 2.5514 no . .
H(38) H(39) 2.3126 no . .
H(39) H(40) 2.3392 no . .
H(40) H(44A) 2.4970 no . .
H(40) H(44B) 2.1636 no . .
H(40) H(44C) 3.4927 no . .
H(45A) H(47) 2.7783 no . .
H(45A) H(56A) 3.4755 no . .
H(45A) H(56B) 3.5360 no . .
H(45B) H(56A) 2.5493 no . .
H(45B) H(56B) 2.5217 no . .
H(47) H(48) 2.3181 no . .
H(47) H(58) 3.3137 no . .
H(48) H(49) 2.5239 no . .
H(49) H(50) 2.3116 no . .
H(50) H(51) 2.3461 no . .
H(51) H(55A) 2.0733 no . .
H(51) H(55B) 2.5301 no . .
H(51) H(55C) 3.4494 no . .
H(56A) H(58) 2.6017 no . .
H(58) H(59) 2.3251 no . .
H(59) H(60) 2.5606 no . .
H(60) H(61) 2.3053 no . .
H(61) H(62) 2.3400 no . .
H(62) H(66A) 2.3494 no . .
H(62) H(66B) 2.2822 no . .
H(62) H(66C) 3.4965 no . .
Cl(1) H(22B) 3.1672 no . 2_556
Cl(1) H(33B) 3.1894 no . 2_555
Cl(1) H(44A) 3.2719 no . 1_645
Cl(1) H(59) 3.1183 no . .
Cl(1) H(60) 2.8653 no . .
Cl(2) H(15) 3.0440 no . 1_645
Cl(2) H(16) 3.2733 no . 1_645
Cl(2) H(40) 3.5885 no . 1_645
Cl(2) H(55A) 3.0971 no . 2_656
Cl(2) H(66A) 3.0792 no . 2_655
O(1) H(28) 2.6800 no . 2_555
O(1) H(29) 3.4991 no . 2_555
O(1) H(48) 2.7145 no . 2_556
O(1) H(49) 3.3062 no . 2_556
O(2) H(5) 3.5626 no . 1_455
O(2) H(6) 3.4814 no . 1_455
O(2) H(6) 2.6093 no . 2_556
O(2) H(22C) 2.8086 no . 2_456
O(2) H(58) 3.3824 no . 1_455
O(3) H(25) 3.5103 no . 2_555
O(3) H(44B) 2.8552 no . 1_545
O(3) H(44C) 2.6354 no . 1_545
O(3) H(61) 2.7825 no . 1_455
O(4) H(26) 3.0205 no . 2_565
O(4) H(33C) 3.2763 no . 1_565
O(4) H(50) 2.8535 no . 2_566
O(4) H(51) 2.8295 no . 2_566
O(5) H(11A) 2.8536 no . 1_565
O(5) H(11C) 2.5242 no . 1_565
O(5) H(17) 2.6555 no . 1_655
O(5) H(18) 3.4356 no . 1_655
O(5) H(47) 3.4289 no . 2_566
O(6) H(14) 3.5565 no . 1_655
O(6) H(39) 3.3873 no . 1_655
O(6) H(39) 2.6876 no . 2_565
O(6) H(66C) 2.7359 no . 2_665
N(2) H(28) 3.1859 no . 2_555
N(2) H(29) 3.1263 no . 2_555
N(2) H(48) 3.1753 no . 2_556
N(2) H(49) 2.8366 no . 2_556
N(3) H(6) 3.1894 no . 2_556
N(3) H(7) 3.5085 no . 2_556
N(3) H(22C) 2.7378 no . 2_456
N(3) H(58) 3.5605 no . 1_455
N(4) H(44C) 2.7671 no . 1_545
N(4) H(61) 3.3000 no . 1_455
N(4) H(62) 3.4753 no . 1_455
N(6) H(26) 2.9790 no . 2_565
N(6) H(27) 3.2036 no . 2_565
N(6) H(50) 3.5666 no . 2_566
N(6) H(51) 2.9944 no . 2_566
N(6) H(55B) 3.4606 no . 2_566
N(7) H(11C) 2.6479 no . 1_565
N(7) H(17) 3.3393 no . 1_655
N(7) H(18) 3.4675 no . 1_655
N(8) H(39) 3.2952 no . 2_565
N(8) H(66C) 2.6446 no . 2_665
C(1) H(22A) 3.5862 no . 2_456
C(1) H(22C) 3.3648 no . 2_456
C(1) H(49) 3.1796 no . 2_556
C(2) H(49) 3.4352 no . 2_556
C(3) H(33A) 3.3445 no . 2_555
C(4) H(33A) 2.9878 no . 2_555
C(4) H(47) 3.3322 no . .
C(4) H(48) 2.9694 no . .
C(5) H(1B) 3.2074 no . 2_556
C(5) H(22C) 3.5977 no . 1_655
C(5) H(33B) 3.4270 no . 2_555
C(5) H(58) 3.3406 no . .
C(5) H(59) 3.4933 no . .
C(6) H(1B) 2.8216 no . 2_556
C(6) H(22C) 3.2475 no . 1_655
C(6) H(67B) 3.4103 no . .
C(7) H(1B) 3.0726 no . 2_556
C(7) H(29) 3.5087 no . 2_555
C(7) H(67A) 3.5422 no . .
C(7) H(67B) 2.8232 no . .
C(8) H(28) 3.1953 no . 2_555
C(8) H(29) 2.9898 no . 2_555
C(8) H(67B) 3.5570 no . .
C(9) H(28) 3.4241 no . 2_555
C(9) H(29) 2.7561 no . 2_555
C(10) H(29) 3.1147 no . 2_555
C(10) H(33A) 3.2493 no . 2_555
C(10) H(33B) 3.4484 no . 2_555
C(10) H(48) 3.5378 no . .
C(11) H(17) 3.3367 no . 1_645
C(11) H(28) 3.2161 no . 2_555
C(11) H(45B) 3.5236 no . 1_545
C(11) H(48) 3.4733 no . 2_556
C(11) H(55C) 3.2448 no . 1_545
C(11) H(67B) 3.4742 no . .
C(12) H(22C) 3.4908 no . 2_456
C(13) H(22C) 3.5419 no . 2_456
C(14) H(38) 3.5936 no . .
C(14) H(55C) 3.3815 no . 2_566
C(15) H(55A) 3.5941 no . 2_566
C(15) H(55C) 2.9347 no . 2_566
C(15) H(56B) 3.4916 no . 1_455
C(16) H(7) 3.4204 no . 2_556
C(16) H(11A) 3.4984 no . 2_556
C(16) H(16) 3.5362 no . 2_466
C(16) H(56A) 2.9813 no . 1_455
C(16) H(56B) 3.4752 no . 1_455
C(17) H(7) 3.5711 no . 2_556
C(17) H(16) 3.4082 no . 2_466
C(17) H(56A) 3.1002 no . 1_455
C(17) H(67B) 3.3094 no . 2_556
C(18) H(7) 3.4496 no . 2_556
C(18) H(56A) 3.1891 no . 1_455
C(18) H(67B) 3.1503 no . 2_556
C(19) H(6) 2.9130 no . 2_556
C(19) H(7) 3.1453 no . 2_556
C(19) H(56A) 3.1578 no . 1_455
C(19) H(58) 3.4621 no . 1_455
C(20) H(6) 3.2044 no . 2_556
C(20) H(7) 2.9533 no . 2_556
C(20) H(56A) 3.0230 no . 1_455
C(20) H(58) 3.5322 no . 1_455
C(21) H(7) 3.1123 no . 2_556
C(21) H(11A) 3.4634 no . 2_556
C(21) H(56A) 2.9220 no . 1_455
C(21) H(56B) 3.3383 no . 1_455
C(22) H(1A) 3.3196 no . 2_456
C(22) H(1B) 3.5941 no . 2_456
C(22) H(5) 3.4976 no . 1_455
C(22) H(6) 3.3456 no . 1_455
C(22) H(6) 3.2351 no . 2_556
C(22) H(12A) 3.2515 no . 2_456
C(23) H(49) 3.4091 no . 2_556
C(23) H(50) 3.3672 no . 2_556
C(25) H(33A) 3.3867 no . 2_555
C(25) H(37) 3.0641 no . .
C(25) H(38) 3.4321 no . .
C(26) H(37) 3.1383 no . .
C(26) H(38) 3.2821 no . .
C(26) H(66B) 3.4391 no . 1_455
C(27) H(23B) 3.1050 no . 2_555
C(27) H(34B) 2.9586 no . 2_565
C(27) H(45B) 3.5917 no . 2_565
C(27) H(49) 3.4995 no . 1_554
C(27) H(50) 3.0934 no . 1_554
C(27) H(66B) 3.4248 no . 1_455
C(28) H(23B) 2.7914 no . 2_555
C(28) H(49) 3.1228 no . 1_554
C(28) H(67A) 3.2520 no . 2_555
C(29) H(23B) 2.8625 no . 2_555
C(29) H(62) 3.5413 no . 1_455
C(29) H(67A) 2.9674 no . 2_555
C(30) H(23B) 3.2532 no . 2_555
C(30) H(61) 3.2021 no . 1_455
C(30) H(62) 3.1601 no . 1_455
C(31) H(23B) 3.5878 no . 2_555
C(31) H(61) 3.4669 no . 1_455
C(31) H(62) 3.0388 no . 1_455
C(32) H(23B) 3.4991 no . 2_555
C(32) H(34B) 3.5956 no . 2_565
C(32) H(62) 3.3895 no . 1_455
C(32) H(66B) 3.2756 no . 1_455
C(33) H(25) 3.5054 no . 2_555
C(33) H(36) 3.4205 no . 2_555
C(33) H(44B) 3.0722 no . 1_545
C(33) H(44C) 3.5019 no . 1_545
C(33) H(59) 3.1126 no . 2_555
C(34) H(27) 3.2062 no . 2_565
C(34) H(66B) 3.4386 no . 2_665
C(34) H(66C) 3.2906 no . 2_665
C(35) H(55B) 3.4596 no . 2_566
C(36) H(33C) 3.5193 no . 2_555
C(36) H(55B) 3.2510 no . 2_566
C(37) H(25) 3.3493 no . .
C(37) H(26) 3.2388 no . .
C(37) H(55B) 3.0033 no . 2_566
C(38) H(14) 3.3354 no . .
C(38) H(26) 3.5292 no . .
C(38) H(34A) 3.0983 no . 2_565
C(38) H(55A) 3.2699 no . 2_566
C(38) H(55B) 3.5348 no . 2_566
C(39) H(34A) 2.8830 no . 2_565
C(39) H(55A) 3.3845 no . 2_566
C(39) H(66C) 3.2988 no . 1_455
C(40) H(34A) 3.4378 no . 2_565
C(40) H(51) 3.3842 no . 2_566
C(40) H(55A) 3.4554 no . 2_566
C(41) H(36) 3.5933 no . 2_565
C(41) H(51) 2.6987 no . 2_566
C(41) H(55A) 3.4293 no . 2_566
C(42) H(51) 2.8016 no . 2_566
C(42) H(55A) 3.2842 no . 2_566
C(42) H(55B) 3.1635 no . 2_566
C(43) H(51) 3.5844 no . 2_566
C(43) H(55A) 3.1977 no . 2_566
C(43) H(55B) 2.9330 no . 2_566
C(44) H(33C) 3.1031 no . 1_565
C(44) H(50) 3.1159 no . 2_566
C(44) H(51) 3.3884 no . 2_566
C(44) H(61) 3.3178 no . 1_465
C(45) H(27) 3.3452 no . 2_565
C(46) H(11C) 3.5614 no . 1_565
C(47) H(4) 2.9717 no . .
C(47) H(55B) 3.2698 no . 2_566
C(48) H(4) 2.9978 no . .
C(48) H(5) 3.5149 no . .
C(48) H(11C) 3.4378 no . 2_556
C(48) H(22A) 3.5682 no . 1_655
C(49) H(1A) 2.9410 no . 2_556
C(49) H(22A) 3.2371 no . 1_655
C(49) H(23A) 3.4991 no . 2_556
C(49) H(27) 3.4113 no . 1_556
C(49) H(28) 3.1972 no . 1_556
C(49) H(45A) 3.1804 no . 2_566
C(50) H(23A) 3.2476 no . 2_556
C(50) H(27) 3.0030 no . 1_556
C(50) H(44A) 3.4752 no . 2_566
C(50) H(45A) 2.8792 no . 2_566
C(51) H(18) 3.3063 no . 1_655
C(51) H(44A) 3.4599 no . 2_566
C(51) H(45A) 2.8131 no . 2_566
C(52) H(11C) 3.4877 no . 1_565
C(52) H(17) 3.1952 no . 1_655
C(52) H(18) 2.9484 no . 1_655
C(52) H(45A) 3.0728 no . 2_566
C(53) H(11C) 3.5072 no . 1_565
C(53) H(17) 3.5260 no . 1_655
C(53) H(18) 2.9946 no . 1_655
C(53) H(45A) 3.4260 no . 2_566
C(54) H(18) 3.4487 no . 1_655
C(54) H(22A) 3.2093 no . 1_655
C(54) H(45A) 3.4450 no . 2_566
C(55) H(11A) 3.1175 no . 1_565
C(55) H(11C) 3.4179 no . 1_565
C(55) H(15) 3.1259 no . 2_566
C(55) H(17) 3.5262 no . 1_655
C(55) H(47) 3.3595 no . 2_566
C(56) H(66C) 3.4414 no . 2_665
C(57) H(66C) 3.4618 no . 2_665
C(58) H(5) 3.2911 no . .
C(58) H(33C) 3.5764 no . 2_555
C(59) H(12A) 3.5167 no . 1_655
C(59) H(33B) 3.1173 no . 2_555
C(59) H(33C) 3.0181 no . 2_555
C(60) H(12A) 3.3674 no . 1_655
C(60) H(12B) 3.0162 no . 1_655
C(60) H(40) 3.5960 no . 2_565
C(60) H(44B) 3.3971 no . 2_565
C(61) H(12B) 3.0746 no . 1_655
C(61) H(40) 3.5584 no . 2_565
C(61) H(44C) 3.4300 no . 1_645
C(62) H(12B) 3.0934 no . 1_655
C(62) H(40) 3.3191 no . 2_565
C(63) H(12B) 3.0531 no . 1_655
C(63) H(39) 3.0671 no . 2_565
C(63) H(40) 3.0909 no . 2_565
C(64) H(12B) 2.9778 no . 1_655
C(64) H(39) 3.3589 no . 2_565
C(64) H(40) 3.1272 no . 2_565
C(64) H(66C) 3.5526 no . 2_665
C(65) H(12A) 3.2873 no . 1_655
C(65) H(12B) 2.9511 no . 1_655
C(65) H(33C) 3.4421 no . 2_555
C(65) H(40) 3.3935 no . 2_565
C(66) H(34A) 3.3078 no . 2_665
C(66) H(34B) 3.3601 no . 2_665
C(66) H(38) 3.5554 no . 1_655
C(66) H(39) 3.2626 no . 1_655
C(66) H(39) 3.2982 no . 2_565
C(66) H(56B) 3.2081 no . 2_665
C(67) H(7) 3.3081 no . .
C(67) H(11B) 3.1824 no . .
C(67) H(29) 3.5426 no . 2_555
H(1A) C(22) 3.3196 no . 2_456
H(1A) C(49) 2.9410 no . 2_556
H(1A) H(22A) 2.8293 no . 2_456
H(1A) H(22C) 3.0040 no . 2_456
H(1A) H(48) 3.5368 no . 2_556
H(1A) H(49) 2.3387 no . 2_556
H(1A) H(50) 3.5926 no . 2_556
H(1B) C(5) 3.2074 no . 2_556
H(1B) C(6) 2.8216 no . 2_556
H(1B) C(7) 3.0726 no . 2_556
H(1B) C(22) 3.5941 no . 2_456
H(1B) H(5) 3.5803 no . 2_556
H(1B) H(6) 2.9817 no . 2_556
H(1B) H(7) 3.3775 no . 2_556
H(1B) H(22A) 3.4574 no . 2_456
H(1B) H(22C) 2.8727 no . 2_456
H(3) H(55B) 3.5790 no . 2_566
H(3) H(55C) 3.0242 no . 2_566
H(4) C(47) 2.9717 no . .
H(4) C(48) 2.9978 no . .
H(4) H(33A) 3.1314 no . 2_555
H(4) H(36) 3.5610 no . .
H(4) H(47) 2.3936 no . .
H(4) H(48) 2.4539 no . .
H(5) O(2) 3.5626 no . 1_655
H(5) C(22) 3.4976 no . 1_655
H(5) C(48) 3.5149 no . .
H(5) C(58) 3.2911 no . .
H(5) H(1B) 3.5803 no . 2_556
H(5) H(22A) 3.1243 no . 1_655
H(5) H(22C) 3.3195 no . 1_655
H(5) H(48) 3.2247 no . .
H(5) H(58) 2.4968 no . .
H(5) H(59) 3.1570 no . .
H(6) O(2) 3.4814 no . 1_655
H(6) O(2) 2.6093 no . 2_556
H(6) N(3) 3.1894 no . 2_556
H(6) C(19) 2.9130 no . 2_556
H(6) C(20) 3.2044 no . 2_556
H(6) C(22) 3.3456 no . 1_655
H(6) C(22) 3.2351 no . 2_556
H(6) H(1B) 2.9817 no . 2_556
H(6) H(22A) 3.5703 no . 1_655
H(6) H(22B) 2.9805 no . 2_556
H(6) H(22C) 2.6339 no . 1_655
H(6) H(22C) 3.5053 no . 2_556
H(6) H(59) 3.5992 no . .
H(6) H(67B) 3.4547 no . .
H(7) N(3) 3.5085 no . 2_556
H(7) C(16) 3.4204 no . 2_556
H(7) C(17) 3.5711 no . 2_556
H(7) C(18) 3.4496 no . 2_556
H(7) C(19) 3.1453 no . 2_556
H(7) C(20) 2.9533 no . 2_556
H(7) C(21) 3.1123 no . 2_556
H(7) C(67) 3.3081 no . .
H(7) H(1B) 3.3775 no . 2_556
H(7) H(67A) 3.4538 no . .
H(7) H(67B) 2.4134 no . .
H(11A) O(5) 2.8536 no . 1_545
H(11A) C(16) 3.4984 no . 2_556
H(11A) C(21) 3.4634 no . 2_556
H(11A) C(55) 3.1175 no . 1_545
H(11A) H(16) 3.5144 no . 2_556
H(11A) H(17) 3.1144 no . 1_645
H(11A) H(55C) 2.4992 no . 1_545
H(11B) C(67) 3.1824 no . .
H(11B) H(16) 3.1988 no . 1_645
H(11B) H(17) 3.3459 no . 1_645
H(11B) H(28) 3.0029 no . 2_555
H(11B) H(45B) 3.3835 no . 1_545
H(11B) H(67A) 2.8730 no . .
H(11B) H(67B) 2.6578 no . .
H(11C) O(5) 2.5242 no . 1_545
H(11C) N(7) 2.6479 no . 1_545
H(11C) C(46) 3.5614 no . 1_545
H(11C) C(48) 3.4378 no . 2_556
H(11C) C(52) 3.4877 no . 1_545
H(11C) C(53) 3.5072 no . 1_545
H(11C) C(55) 3.4179 no . 1_545
H(11C) H(17) 2.9991 no . 1_645
H(11C) H(28) 3.3524 no . 2_555
H(11C) H(45B) 2.8886 no . 1_545
H(11C) H(48) 3.2140 no . 2_556
H(11C) H(55C) 3.2197 no . 1_545
H(12A) C(22) 3.2515 no . 2_456
H(12A) C(59) 3.5167 no . 1_455
H(12A) C(60) 3.3674 no . 1_455
H(12A) C(65) 3.2873 no . 1_455
H(12A) H(22A) 3.4484 no . 2_456
H(12A) H(22B) 3.0212 no . 2_456
H(12A) H(22C) 2.7842 no . 2_456
H(12A) H(60) 3.5317 no . 1_455
H(12B) C(60) 3.0162 no . 1_455
H(12B) C(61) 3.0746 no . 1_455
H(12B) C(62) 3.0934 no . 1_455
H(12B) C(63) 3.0531 no . 1_455
H(12B) C(64) 2.9778 no . 1_455
H(12B) C(65) 2.9511 no . 1_455
H(12B) H(60) 3.5573 no . 1_455
H(14) O(6) 3.5565 no . 1_455
H(14) C(38) 3.3354 no . .
H(14) H(38) 2.6916 no . .
H(14) H(55C) 3.3612 no . 2_566
H(15) Cl(2) 3.0440 no . 1_465
H(15) C(55) 3.1259 no . 2_566
H(15) H(55A) 2.8318 no . 2_566
H(15) H(55C) 2.5508 no . 2_566
H(15) H(56B) 3.5907 no . 1_455
H(16) Cl(2) 3.2733 no . 1_465
H(16) C(16) 3.5362 no . 2_466
H(16) C(17) 3.4082 no . 2_466
H(16) H(11A) 3.5144 no . 2_556
H(16) H(11B) 3.1988 no . 1_465
H(16) H(16) 3.1602 no . 2_466
H(16) H(17) 2.9101 no . 2_466
H(16) H(56A) 3.4871 no . 1_455
H(17) O(5) 2.6555 no . 1_455
H(17) N(7) 3.3393 no . 1_455
H(17) C(11) 3.3367 no . 1_465
H(17) C(52) 3.1952 no . 1_455
H(17) C(53) 3.5260 no . 1_455
H(17) C(55) 3.5262 no . 1_455
H(17) H(11A) 3.1144 no . 1_465
H(17) H(11B) 3.3459 no . 1_465
H(17) H(11C) 2.9991 no . 1_465
H(17) H(16) 2.9101 no . 2_466
H(17) H(55A) 3.5677 no . 1_455
H(17) H(67B) 3.4585 no . 2_556
H(18) O(5) 3.4356 no . 1_455
H(18) N(7) 3.4675 no . 1_455
H(18) C(51) 3.3063 no . 1_455
H(18) C(52) 2.9484 no . 1_455
H(18) C(53) 2.9946 no . 1_455
H(18) C(54) 3.4487 no . 1_455
H(18) H(67B) 3.2065 no . 2_556
H(22A) C(1) 3.5862 no . 2_456
H(22A) C(48) 3.5682 no . 1_455
H(22A) C(49) 3.2371 no . 1_455
H(22A) C(54) 3.2093 no . 1_455
H(22A) H(1A) 2.8293 no . 2_456
H(22A) H(1B) 3.4574 no . 2_456
H(22A) H(5) 3.1243 no . 1_455
H(22A) H(6) 3.5703 no . 1_455
H(22A) H(12A) 3.4484 no . 2_456
H(22A) H(49) 3.4551 no . 1_455
H(22B) Cl(1) 3.1672 no . 2_556
H(22B) H(6) 2.9805 no . 2_556
H(22B) H(12A) 3.0212 no . 2_456
H(22C) O(2) 2.8086 no . 2_456
H(22C) N(3) 2.7378 no . 2_456
H(22C) C(1) 3.3648 no . 2_456
H(22C) C(5) 3.5977 no . 1_455
H(22C) C(6) 3.2475 no . 1_455
H(22C) C(12) 3.4908 no . 2_456
H(22C) C(13) 3.5419 no . 2_456
H(22C) H(1A) 3.0040 no . 2_456
H(22C) H(1B) 2.8727 no . 2_456
H(22C) H(5) 3.3195 no . 1_455
H(22C) H(6) 2.6339 no . 1_455
H(22C) H(6) 3.5053 no . 2_556
H(22C) H(12A) 2.7842 no . 2_456
H(22C) H(22C) 3.4864 no . 2_456
H(23A) C(49) 3.4991 no . 2_556
H(23A) C(50) 3.2476 no . 2_556
H(23A) H(44C) 2.8339 no . 1_545
H(23A) H(49) 3.1019 no . 2_556
H(23A) H(50) 2.5722 no . 2_556
H(23B) C(27) 3.1050 no . 2_555
H(23B) C(28) 2.7914 no . 2_555
H(23B) C(29) 2.8625 no . 2_555
H(23B) C(30) 3.2532 no . 2_555
H(23B) C(31) 3.5878 no . 2_555
H(23B) C(32) 3.4991 no . 2_555
H(23B) H(27) 3.5691 no . 2_555
H(23B) H(28) 3.1275 no . 2_555
H(23B) H(29) 3.2175 no . 2_555
H(23B) H(49) 2.9244 no . 2_556
H(23B) H(50) 3.2854 no . 2_556
H(25) O(3) 3.5103 no . 2_555
H(25) C(33) 3.5054 no . 2_555
H(25) C(37) 3.3493 no . .
H(25) H(33A) 2.7756 no . 2_555
H(25) H(37) 2.4175 no . .
H(25) H(38) 3.2102 no . .
H(26) O(4) 3.0205 no . 2_565
H(26) N(6) 2.9790 no . 2_565
H(26) C(37) 3.2388 no . .
H(26) C(38) 3.5292 no . .
H(26) H(34B) 3.1228 no . 2_565
H(26) H(37) 2.5745 no . .
H(26) H(38) 2.9464 no . .
H(26) H(66B) 3.5963 no . 1_455
H(27) N(6) 3.2036 no . 2_565
H(27) C(34) 3.2062 no . 2_565
H(27) C(45) 3.3452 no . 2_565
H(27) C(49) 3.4113 no . 1_554
H(27) C(50) 3.0030 no . 1_554
H(27) H(23B) 3.5691 no . 2_555
H(27) H(34B) 2.3012 no . 2_565
H(27) H(45A) 2.8941 no . 2_565
H(27) H(45B) 3.0160 no . 2_565
H(27) H(49) 3.2990 no . 1_554
H(27) H(50) 2.5618 no . 1_554
H(27) H(66B) 3.5648 no . 1_455
H(28) O(1) 2.6800 no . 2_555
H(28) N(2) 3.1859 no . 2_555
H(28) C(8) 3.1953 no . 2_555
H(28) C(9) 3.4241 no . 2_555
H(28) C(11) 3.2161 no . 2_555
H(28) C(49) 3.1972 no . 1_554
H(28) H(11B) 3.0029 no . 2_555
H(28) H(11C) 3.3524 no . 2_555
H(28) H(23B) 3.1275 no . 2_555
H(28) H(45B) 3.0507 no . 2_565
H(28) H(49) 2.6033 no . 1_554
H(28) H(67A) 3.2552 no . 2_555
H(29) O(1) 3.4991 no . 2_555
H(29) N(2) 3.1263 no . 2_555
H(29) C(7) 3.5087 no . 2_555
H(29) C(8) 2.9898 no . 2_555
H(29) C(9) 2.7561 no . 2_555
H(29) C(10) 3.1147 no . 2_555
H(29) C(67) 3.5426 no . 2_555
H(29) H(23B) 3.2175 no . 2_555
H(29) H(67A) 2.7864 no . 2_555
H(33A) C(3) 3.3445 no . 2_555
H(33A) C(4) 2.9878 no . 2_555
H(33A) C(10) 3.2493 no . 2_555
H(33A) C(25) 3.3867 no . 2_555
H(33A) H(4) 3.1314 no . 2_555
H(33A) H(25) 2.7756 no . 2_555
H(33A) H(36) 3.2185 no . 2_555
H(33A) H(37) 3.0838 no . 2_555
H(33B) Cl(1) 3.1894 no . 2_555
H(33B) C(5) 3.4270 no . 2_555
H(33B) C(10) 3.4484 no . 2_555
H(33B) C(59) 3.1173 no . 2_555
H(33B) H(44B) 3.5822 no . 1_545
H(33B) H(59) 2.4939 no . 2_555
H(33B) H(60) 3.5053 no . 2_555
H(33B) H(61) 3.5625 no . 1_455
H(33C) O(4) 3.2763 no . 1_545
H(33C) C(36) 3.5193 no . 2_555
H(33C) C(44) 3.1031 no . 1_545
H(33C) C(58) 3.5764 no . 2_555
H(33C) C(59) 3.0181 no . 2_555
H(33C) C(65) 3.4421 no . 2_555
H(33C) H(36) 2.7465 no . 2_555
H(33C) H(37) 3.3972 no . 2_555
H(33C) H(44B) 2.4514 no . 1_545
H(33C) H(44C) 3.2458 no . 1_545
H(33C) H(59) 2.8729 no . 2_555
H(34A) C(38) 3.0983 no . 2_565
H(34A) C(39) 2.8830 no . 2_565
H(34A) C(40) 3.4378 no . 2_565
H(34A) C(66) 3.3078 no . 2_665
H(34A) H(38) 3.2757 no . 2_565
H(34A) H(39) 2.9276 no . 2_565
H(34A) H(66B) 3.1354 no . 2_665
H(34A) H(66C) 2.6340 no . 2_665
H(34B) C(27) 2.9586 no . 2_565
H(34B) C(32) 3.5956 no . 2_565
H(34B) C(66) 3.3601 no . 2_665
H(34B) H(26) 3.1228 no . 2_565
H(34B) H(27) 2.3012 no . 2_565
H(34B) H(38) 3.5457 no . 2_565
H(34B) H(66B) 2.8227 no . 2_665
H(34B) H(66C) 3.1142 no . 2_665
H(36) C(33) 3.4205 no . 2_555
H(36) C(41) 3.5933 no . 2_565
H(36) H(4) 3.5610 no . .
H(36) H(33A) 3.2185 no . 2_555
H(36) H(33C) 2.7465 no . 2_555
H(37) C(25) 3.0641 no . .
H(37) C(26) 3.1383 no . .
H(37) H(25) 2.4175 no . .
H(37) H(26) 2.5745 no . .
H(37) H(33A) 3.0838 no . 2_555
H(37) H(33C) 3.3972 no . 2_555
H(37) H(55B) 3.4280 no . 2_566
H(38) C(14) 3.5936 no . .
H(38) C(25) 3.4321 no . .
H(38) C(26) 3.2821 no . .
H(38) C(66) 3.5554 no . 1_455
H(38) H(14) 2.6916 no . .
H(38) H(25) 3.2102 no . .
H(38) H(26) 2.9464 no . .
H(38) H(34A) 3.2757 no . 2_565
H(38) H(34B) 3.5457 no . 2_565
H(38) H(66B) 3.0672 no . 1_455
H(38) H(66C) 3.4055 no . 1_455
H(39) O(6) 3.3873 no . 1_455
H(39) O(6) 2.6876 no . 2_565
H(39) N(8) 3.2952 no . 2_565
H(39) C(63) 3.0671 no . 2_565
H(39) C(64) 3.3589 no . 2_565
H(39) C(66) 3.2626 no . 1_455
H(39) C(66) 3.2982 no . 2_565
H(39) H(34A) 2.9276 no . 2_565
H(39) H(66A) 3.0592 no . 2_565
H(39) H(66B) 3.4191 no . 1_455
H(39) H(66C) 2.6080 no . 1_455
H(39) H(66C) 3.5209 no . 2_565
H(40) Cl(2) 3.5885 no . 1_465
H(40) C(60) 3.5960 no . 2_565
H(40) C(61) 3.5584 no . 2_565
H(40) C(62) 3.3191 no . 2_565
H(40) C(63) 3.0909 no . 2_565
H(40) C(64) 3.1272 no . 2_565
H(40) C(65) 3.3935 no . 2_565
H(44A) Cl(1) 3.2719 no . 1_465
H(44A) C(50) 3.4752 no . 2_566
H(44A) C(51) 3.4599 no . 2_566
H(44A) H(50) 2.9764 no . 2_566
H(44A) H(51) 2.9469 no . 2_566
H(44A) H(60) 3.3025 no . 1_465
H(44B) O(3) 2.8552 no . 1_565
H(44B) C(33) 3.0722 no . 1_565
H(44B) C(60) 3.3971 no . 2_565
H(44B) H(33B) 3.5822 no . 1_565
H(44B) H(33C) 2.4514 no . 1_565
H(44B) H(60) 3.5424 no . 1_465
H(44B) H(60) 3.4895 no . 2_565
H(44B) H(61) 2.9949 no . 1_465
H(44C) O(3) 2.6354 no . 1_565
H(44C) N(4) 2.7671 no . 1_565
H(44C) C(33) 3.5019 no . 1_565
H(44C) C(61) 3.4300 no . 1_465
H(44C) H(23A) 2.8339 no . 1_565
H(44C) H(33C) 3.2458 no . 1_565
H(44C) H(50) 2.9778 no . 2_566
H(44C) H(60) 3.4755 no . 1_465
H(44C) H(61) 2.8546 no . 1_465
H(45A) C(49) 3.1804 no . 2_566
H(45A) C(50) 2.8792 no . 2_566
H(45A) C(51) 2.8131 no . 2_566
H(45A) C(52) 3.0728 no . 2_566
H(45A) C(53) 3.4260 no . 2_566
H(45A) C(54) 3.4450 no . 2_566
H(45A) H(27) 2.8941 no . 2_565
H(45A) H(50) 3.2894 no . 2_566
H(45A) H(51) 3.1881 no . 2_566
H(45A) H(55B) 3.3694 no . 2_566
H(45B) C(11) 3.5236 no . 1_565
H(45B) C(27) 3.5917 no . 2_565
H(45B) H(11B) 3.3835 no . 1_565
H(45B) H(11C) 2.8886 no . 1_565
H(45B) H(27) 3.0160 no . 2_565
H(45B) H(28) 3.0507 no . 2_565
H(47) O(5) 3.4289 no . 2_566
H(47) C(4) 3.3322 no . .
H(47) C(55) 3.3595 no . 2_566
H(47) H(4) 2.3936 no . .
H(47) H(55B) 2.6324 no . 2_566
H(48) O(1) 2.7145 no . 2_556
H(48) N(2) 3.1753 no . 2_556
H(48) C(4) 2.9694 no . .
H(48) C(10) 3.5378 no . .
H(48) C(11) 3.4733 no . 2_556
H(48) H(1A) 3.5368 no . 2_556
H(48) H(4) 2.4539 no . .
H(48) H(5) 3.2247 no . .
H(48) H(11C) 3.2140 no . 2_556
H(49) O(1) 3.3062 no . 2_556
H(49) N(2) 2.8366 no . 2_556
H(49) C(1) 3.1796 no . 2_556
H(49) C(2) 3.4352 no . 2_556
H(49) C(23) 3.4091 no . 2_556
H(49) C(27) 3.4995 no . 1_556
H(49) C(28) 3.1228 no . 1_556
H(49) H(1A) 2.3387 no . 2_556
H(49) H(22A) 3.4551 no . 1_655
H(49) H(23A) 3.1019 no . 2_556
H(49) H(23B) 2.9244 no . 2_556
H(49) H(27) 3.2990 no . 1_556
H(49) H(28) 2.6033 no . 1_556
H(50) O(4) 2.8535 no . 2_566
H(50) N(6) 3.5666 no . 2_566
H(50) C(23) 3.3672 no . 2_556
H(50) C(27) 3.0934 no . 1_556
H(50) C(44) 3.1159 no . 2_566
H(50) H(1A) 3.5926 no . 2_556
H(50) H(23A) 2.5722 no . 2_556
H(50) H(23B) 3.2854 no . 2_556
H(50) H(27) 2.5618 no . 1_556
H(50) H(44A) 2.9764 no . 2_566
H(50) H(44C) 2.9778 no . 2_566
H(50) H(45A) 3.2894 no . 2_566
H(51) O(4) 2.8295 no . 2_566
H(51) N(6) 2.9944 no . 2_566
H(51) C(40) 3.3842 no . 2_566
H(51) C(41) 2.6987 no . 2_566
H(51) C(42) 2.8016 no . 2_566
H(51) C(43) 3.5844 no . 2_566
H(51) C(44) 3.3884 no . 2_566
H(51) H(44A) 2.9469 no . 2_566
H(51) H(45A) 3.1881 no . 2_566
H(55A) Cl(2) 3.0971 no . 2_656
H(55A) C(15) 3.5941 no . 2_566
H(55A) C(38) 3.2699 no . 2_566
H(55A) C(39) 3.3845 no . 2_566
H(55A) C(40) 3.4554 no . 2_566
H(55A) C(41) 3.4293 no . 2_566
H(55A) C(42) 3.2842 no . 2_566
H(55A) C(43) 3.1977 no . 2_566
H(55A) H(15) 2.8318 no . 2_566
H(55A) H(17) 3.5677 no . 1_655
H(55B) N(6) 3.4606 no . 2_566
H(55B) C(35) 3.4596 no . 2_566
H(55B) C(36) 3.2510 no . 2_566
H(55B) C(37) 3.0033 no . 2_566
H(55B) C(38) 3.5348 no . 2_566
H(55B) C(42) 3.1635 no . 2_566
H(55B) C(43) 2.9330 no . 2_566
H(55B) C(47) 3.2698 no . 2_566
H(55B) H(3) 3.5790 no . 2_566
H(55B) H(37) 3.4280 no . 2_566
H(55B) H(45A) 3.3694 no . 2_566
H(55B) H(47) 2.6324 no . 2_566
H(55C) C(11) 3.2448 no . 1_565
H(55C) C(14) 3.3815 no . 2_566
H(55C) C(15) 2.9347 no . 2_566
H(55C) H(3) 3.0242 no . 2_566
H(55C) H(11A) 2.4992 no . 1_565
H(55C) H(11C) 3.2197 no . 1_565
H(55C) H(14) 3.3612 no . 2_566
H(55C) H(15) 2.5508 no . 2_566
H(56A) C(16) 2.9813 no . 1_655
H(56A) C(17) 3.1002 no . 1_655
H(56A) C(18) 3.1891 no . 1_655
H(56A) C(19) 3.1578 no . 1_655
H(56A) C(20) 3.0230 no . 1_655
H(56A) C(21) 2.9220 no . 1_655
H(56A) H(16) 3.4871 no . 1_655
H(56B) C(15) 3.4916 no . 1_655
H(56B) C(16) 3.4752 no . 1_655
H(56B) C(21) 3.3383 no . 1_655
H(56B) C(66) 3.2081 no . 2_665
H(56B) H(15) 3.5907 no . 1_655
H(56B) H(66A) 2.9625 no . 2_665
H(56B) H(66B) 3.4052 no . 2_665
H(56B) H(66C) 2.7602 no . 2_665
H(58) O(2) 3.3824 no . 1_655
H(58) N(3) 3.5605 no . 1_655
H(58) C(5) 3.3406 no . .
H(58) C(19) 3.4621 no . 1_655
H(58) C(20) 3.5322 no . 1_655
H(58) H(5) 2.4968 no . .
H(59) Cl(1) 3.1183 no . .
H(59) C(5) 3.4933 no . .
H(59) C(33) 3.1126 no . 2_555
H(59) H(5) 3.1570 no . .
H(59) H(6) 3.5992 no . .
H(59) H(33B) 2.4939 no . 2_555
H(59) H(33C) 2.8729 no . 2_555
H(60) Cl(1) 2.8653 no . .
H(60) H(12A) 3.5317 no . 1_655
H(60) H(12B) 3.5573 no . 1_655
H(60) H(33B) 3.5053 no . 2_555
H(60) H(44A) 3.3025 no . 1_645
H(60) H(44B) 3.5424 no . 1_645
H(60) H(44B) 3.4895 no . 2_565
H(60) H(44C) 3.4755 no . 1_645
H(60) H(61) 3.1619 no . 2_655
H(61) O(3) 2.7825 no . 1_655
H(61) N(4) 3.3000 no . 1_655
H(61) C(30) 3.2021 no . 1_655
H(61) C(31) 3.4669 no . 1_655
H(61) C(44) 3.3178 no . 1_645
H(61) H(33B) 3.5625 no . 1_655
H(61) H(44B) 2.9949 no . 1_645
H(61) H(44C) 2.8546 no . 1_645
H(61) H(60) 3.1619 no . 2_655
H(62) N(4) 3.4753 no . 1_655
H(62) C(29) 3.5413 no . 1_655
H(62) C(30) 3.1601 no . 1_655
H(62) C(31) 3.0388 no . 1_655
H(62) C(32) 3.3895 no . 1_655
H(62) H(67A) 3.1054 no . 2_655
H(66A) Cl(2) 3.0792 no . 2_655
H(66A) H(39) 3.0592 no . 2_565
H(66A) H(56B) 2.9625 no . 2_665
H(66A) H(67A) 3.4504 no . 2_655
H(66B) C(26) 3.4391 no . 1_655
H(66B) C(27) 3.4248 no . 1_655
H(66B) C(32) 3.2756 no . 1_655
H(66B) C(34) 3.4386 no . 2_665
H(66B) H(26) 3.5963 no . 1_655
H(66B) H(27) 3.5648 no . 1_655
H(66B) H(34A) 3.1354 no . 2_665
H(66B) H(34B) 2.8227 no . 2_665
H(66B) H(38) 3.0672 no . 1_655
H(66B) H(39) 3.4191 no . 1_655
H(66B) H(56B) 3.4052 no . 2_665
H(66C) O(6) 2.7359 no . 2_665
H(66C) N(8) 2.6446 no . 2_665
H(66C) C(34) 3.2906 no . 2_665
H(66C) C(39) 3.2988 no . 1_655
H(66C) C(56) 3.4414 no . 2_665
H(66C) C(57) 3.4618 no . 2_665
H(66C) C(64) 3.5526 no . 2_665
H(66C) H(34A) 2.6340 no . 2_665
H(66C) H(34B) 3.1142 no . 2_665
H(66C) H(38) 3.4055 no . 1_655
H(66C) H(39) 2.6080 no . 1_655
H(66C) H(39) 3.5209 no . 2_565
H(66C) H(56B) 2.7602 no . 2_665
H(66C) H(66C) 3.4523 no . 2_665
H(67A) C(7) 3.5422 no . .
H(67A) C(28) 3.2520 no . 2_555
H(67A) C(29) 2.9674 no . 2_555
H(67A) H(7) 3.4538 no . .
H(67A) H(11B) 2.8730 no . .
H(67A) H(28) 3.2552 no . 2_555
H(67A) H(29) 2.7864 no . 2_555
H(67A) H(62) 3.1054 no . 2_655
H(67A) H(66A) 3.4504 no . 2_655
H(67B) C(6) 3.4103 no . .
H(67B) C(7) 2.8232 no . .
H(67B) C(8) 3.5570 no . .
H(67B) C(11) 3.4742 no . .
H(67B) C(17) 3.3094 no . 2_556
H(67B) C(18) 3.1503 no . 2_556
H(67B) H(6) 3.4547 no . .
H(67B) H(7) 2.4134 no . .
H(67B) H(11B) 2.6578 no . .
H(67B) H(17) 3.4585 no . 2_556
H(67B) H(18) 3.2065 no . 2_556

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

#==============================================================================
# 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_8-MeOTQA-Zn(ClO4)2-CMDMF-1
_database_code_depnum_ccdc_archive 'CCDC 1017797'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C33 H30 Cl2 N4 O11 Zn'
_chemical_formula_moiety         'C33 H30 Cl2 N4 O11 Zn'
_chemical_formula_weight         794.91
_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_
_symmetry_equiv_pos_site_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                   18.484(2)
_cell_length_b                   11.4954(13)
_cell_length_c                   15.595(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.6890(16)
_cell_angle_gamma                90.0000
_cell_volume                     3190.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9270
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632.00
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.668

#==============================================================================
# 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            23996
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_full        27.490
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7162
_reflns_number_gt                6588
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0862
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         7162
_refine_ls_number_parameters     580
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0479P)²+1.3827P] 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         0.64
_refine_diff_density_min         -0.48
_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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.248126(11) 0.114925(17) 0.604536(13) 0.01958(7) Uani 1 4 d . . .
Cl1 Cl 0.01038(2) 0.22504(4) 0.65532(3) 0.02430(10) Uani 1 4 d . . .
Cl2 Cl 0.36654(2) -0.26208(4) 0.69288(3) 0.02433(10) Uani 1 4 d . . .
O1 O 0.35302(7) 0.24789(11) 0.59909(9) 0.0247(3) Uani 1 4 d . . .
O2 O 0.24008(7) 0.28191(11) 0.70085(8) 0.0259(3) Uani 1 4 d . . .
O3 O 0.36487(7) 0.07407(12) 0.73661(8) 0.0247(3) Uani 1 4 d . . .
O4 O -0.04549(9) 0.16833(15) 0.68894(12) 0.0488(4) Uani 1 4 d . . .
O5 O 0.01350(9) 0.34623(14) 0.68000(11) 0.0417(4) Uani 1 4 d . . .
O6 O -0.00653(10) 0.21458(17) 0.56097(10) 0.0500(4) Uani 1 4 d . . .
O7 O 0.08311(9) 0.17389(16) 0.69566(10) 0.0441(4) Uani 1 4 d . . .
O8 O 0.42171(10) -0.22527(17) 0.77151(13) 0.0583(5) Uani 1 4 d . . .
O9 O 0.38406(10) -0.37838(15) 0.67375(14) 0.0540(5) Uani 1 4 d . . .
O10 O 0.29411(9) -0.25792(14) 0.70887(13) 0.0446(4) Uani 1 4 d . . .
O11 O 0.36793(12) -0.1869(2) 0.62156(15) 0.0807(8) Uani 1 4 d . . .
N1 N 0.16246(8) -0.00201(14) 0.51626(10) 0.0233(3) Uani 1 4 d . . .
N2 N 0.30345(8) 0.05050(13) 0.51573(9) 0.0212(3) Uani 1 4 d . . .
N3 N 0.16574(8) 0.22803(13) 0.53672(10) 0.0215(3) Uani 1 4 d . . .
N4 N 0.22416(8) 0.00213(13) 0.69432(10) 0.0215(3) Uani 1 4 d . . .
C1 C 0.20738(11) -0.09765(17) 0.49494(13) 0.0267(4) Uani 1 4 d . . .
C2 C 0.27611(10) -0.04690(16) 0.47365(11) 0.0237(4) Uani 1 4 d . . .
C3 C 0.30882(12) -0.10024(18) 0.41186(13) 0.0284(4) Uani 1 4 d . . .
C4 C 0.37058(11) -0.05109(19) 0.39439(12) 0.0304(4) Uani 1 4 d . . .
C5 C 0.46408(12) 0.11039(19) 0.42206(14) 0.0313(4) Uani 1 4 d . . .
C6 C 0.49048(11) 0.2094(2) 0.46716(14) 0.0321(4) Uani 1 4 d . . .
C7 C 0.45523(11) 0.25862(18) 0.52799(13) 0.0283(4) Uani 1 4 d . . .
C8 C 0.39248(10) 0.20723(16) 0.54255(12) 0.0233(4) Uani 1 4 d . . .
C9 C 0.36487(10) 0.10200(16) 0.49851(11) 0.0220(3) Uani 1 4 d . . .
C10 C 0.40072(10) 0.05275(18) 0.43724(12) 0.0265(4) Uani 1 4 d . . .
C11 C 0.38569(13) 0.3456(2) 0.65422(16) 0.0338(4) Uani 1 4 d . . .
C12 C 0.12330(11) 0.06509(18) 0.43747(12) 0.0271(4) Uani 1 4 d . . .
C13 C 0.12112(10) 0.19251(17) 0.45975(12) 0.0241(4) Uani 1 4 d . . .
C14 C 0.07324(11) 0.27010(19) 0.40041(13) 0.0290(4) Uani 1 4 d . . .
C15 C 0.07075(11) 0.38400(18) 0.42213(14) 0.0307(4) Uani 1 4 d . . .
C16 C 0.11052(12) 0.53778(19) 0.53881(15) 0.0344(4) Uani 1 4 d . . .
C17 C 0.15119(13) 0.5660(2) 0.62274(16) 0.0382(5) Uani 1 4 d . . .
C18 C 0.19620(12) 0.48311(18) 0.67989(15) 0.0345(5) Uani 1 4 d . . .
C19 C 0.19986(10) 0.37146(16) 0.65075(13) 0.0247(4) Uani 1 4 d . . .
C20 C 0.16014(10) 0.34063(16) 0.56276(12) 0.0234(4) Uani 1 4 d . . .
C21 C 0.11378(10) 0.42303(17) 0.50668(13) 0.0271(4) Uani 1 4 d . . .
C22 C 0.24639(15) 0.2858(2) 0.79442(14) 0.0369(5) Uani 1 4 d . . .
C23 C 0.11343(11) -0.03587(19) 0.57208(13) 0.0272(4) Uani 1 4 d . . .
C24 C 0.15686(10) -0.04697(17) 0.66843(13) 0.0253(4) Uani 1 4 d . . .
C25 C 0.12526(12) -0.10644(19) 0.72875(15) 0.0331(4) Uani 1 4 d . . .
C26 C 0.16356(13) -0.11316(18) 0.81583(15) 0.0335(5) Uani 1 4 d . . .
C27 C 0.28379(13) -0.08230(19) 0.93337(13) 0.0324(4) Uani 1 4 d . . .
C28 C 0.35644(13) -0.04590(19) 0.95382(13) 0.0327(4) Uani 1 4 d . . .
C29 C 0.38672(11) 0.00750(17) 0.88964(12) 0.0278(4) Uani 1 4 d . . .
C30 C 0.34217(10) 0.02439(15) 0.80426(12) 0.0230(4) Uani 1 4 d . . .
C31 C 0.26627(10) -0.01304(15) 0.78075(12) 0.0217(3) Uani 1 4 d . . .
C32 C 0.23741(11) -0.06864(17) 0.84537(13) 0.0270(4) Uani 1 4 d . . .
C33 C 0.44481(11) 0.0849(2) 0.75149(14) 0.0297(4) Uani 1 4 d . . .
H1 H 0.2250(12) -0.1480(19) 0.5458(15) 0.025(5) Uiso 1 4 d . . .
H2 H 0.1785(13) -0.146(2) 0.4454(15) 0.030(6) Uiso 1 4 d . . .
H3 H 0.2863(13) -0.169(2) 0.3839(15) 0.031(6) Uiso 1 4 d . . .
H4 H 0.3948(13) -0.086(2) 0.3535(17) 0.038(6) Uiso 1 4 d . . .
H5 H 0.4881(13) 0.077(2) 0.3811(16) 0.038(6) Uiso 1 4 d . . .
H6 H 0.5353(14) 0.247(2) 0.4573(17) 0.038(6) Uiso 1 4 d . . .
H7 H 0.4751(13) 0.325(2) 0.5598(16) 0.033(6) Uiso 1 4 d . . .
H8 H 0.3585(16) 0.353(2) 0.6990(19) 0.052(8) Uiso 1 4 d . . .
H9 H 0.3803(14) 0.414(2) 0.6183(18) 0.047(7) Uiso 1 4 d . . .
H10 H 0.4391(15) 0.331(2) 0.6841(17) 0.045(7) Uiso 1 4 d . . .
H11 H 0.1488(13) 0.056(2) 0.3945(16) 0.036(6) Uiso 1 4 d . . .
H12 H 0.0722(13) 0.036(2) 0.4114(15) 0.031(6) Uiso 1 4 d . . .
H13 H 0.0449(13) 0.237(2) 0.3476(17) 0.033(6) Uiso 1 4 d . . .
H14 H 0.0397(13) 0.438(2) 0.3796(16) 0.035(6) Uiso 1 4 d . . .
H15 H 0.0797(14) 0.590(2) 0.5013(16) 0.038(6) Uiso 1 4 d . . .
H16 H 0.1502(14) 0.639(2) 0.6451(17) 0.039(7) Uiso 1 4 d . . .
H17 H 0.2210(16) 0.505(2) 0.7395(19) 0.055(8) Uiso 1 4 d . . .
H18 H 0.2758(16) 0.219(3) 0.8248(19) 0.058(8) Uiso 1 4 d . . .
H19 H 0.195(2) 0.287(3) 0.806(2) 0.087(11) Uiso 1 4 d . . .
H20 H 0.2697(17) 0.357(3) 0.818(2) 0.062(9) Uiso 1 4 d . . .
H21 H 0.0784(13) 0.023(2) 0.5679(14) 0.028(6) Uiso 1 4 d . . .
H22 H 0.0896(13) -0.1108(19) 0.5552(15) 0.029(6) Uiso 1 4 d . . .
H23 H 0.0761(16) -0.142(2) 0.7062(18) 0.048(7) Uiso 1 4 d . . .
H24 H 0.1407(13) -0.153(2) 0.8582(16) 0.033(6) Uiso 1 4 d . . .
H25 H 0.2639(15) -0.119(2) 0.9788(18) 0.045(7) Uiso 1 4 d . . .
H26 H 0.3893(13) -0.060(2) 1.0138(16) 0.036(6) Uiso 1 4 d . . .
H27 H 0.4372(13) 0.0314(19) 0.9038(15) 0.031(6) Uiso 1 4 d . . .
H28 H 0.4687(14) 0.008(2) 0.7691(16) 0.039(6) Uiso 1 4 d . . .
H29 H 0.4647(13) 0.144(2) 0.7963(16) 0.030(6) Uiso 1 4 d . . .
H30 H 0.4532(13) 0.108(2) 0.6983(17) 0.035(6) Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 N1 2.2429(14) yes . .
Zn1 N2 2.0684(16) yes . .
Zn1 N3 2.0633(14) yes . .
Zn1 N4 2.0429(16) yes . .
Cl1 O4 1.4350(19) yes . .
Cl1 O5 1.4423(17) yes . .
Cl1 O6 1.4243(16) yes . .
Cl1 O7 1.4462(16) yes . .
Cl2 O8 1.4305(18) yes . .
Cl2 O9 1.4260(19) yes . .
Cl2 O10 1.4274(19) yes . .
Cl2 O11 1.414(3) yes . .
O1 C8 1.370(3) yes . .
O1 C11 1.444(3) yes . .
O2 C19 1.382(2) yes . .
O2 C22 1.433(3) yes . .
O3 C30 1.362(2) yes . .
O3 C33 1.438(2) yes . .
N1 C1 1.469(3) yes . .
N1 C12 1.466(2) yes . .
N1 C23 1.469(3) yes . .
N2 C2 1.327(2) yes . .
N2 C9 1.370(3) yes . .
N3 C13 1.324(2) yes . .
N3 C20 1.369(2) yes . .
N4 C24 1.326(2) yes . .
N4 C31 1.373(2) yes . .
C1 C2 1.514(3) yes . .
C2 C3 1.409(3) yes . .
C3 C4 1.366(3) yes . .
C4 C10 1.407(3) yes . .
C5 C6 1.357(3) yes . .
C5 C10 1.420(3) yes . .
C6 C7 1.407(3) yes . .
C7 C8 1.374(3) yes . .
C8 C9 1.416(3) yes . .
C9 C10 1.420(3) yes . .
C12 C13 1.508(3) yes . .
C13 C14 1.411(3) yes . .
C14 C15 1.356(3) yes . .
C15 C21 1.416(3) yes . .
C16 C17 1.361(3) yes . .
C16 C21 1.418(3) yes . .
C17 C18 1.412(3) yes . .
C18 C19 1.369(3) yes . .
C19 C20 1.415(2) yes . .
C20 C21 1.411(2) yes . .
C23 C24 1.505(3) yes . .
C24 C25 1.411(3) yes . .
C25 C26 1.353(3) yes . .
C26 C32 1.413(3) yes . .
C27 C28 1.360(3) yes . .
C27 C32 1.417(3) yes . .
C28 C29 1.412(3) yes . .
C29 C30 1.377(2) yes . .
C30 C31 1.418(3) yes . .
C31 C32 1.414(3) yes . .
C1 H1 0.96(2) no . .
C1 H2 0.98(2) no . .
C3 H3 0.94(2) no . .
C4 H4 0.96(3) no . .
C5 H5 0.95(3) no . .
C6 H6 0.98(3) no . .
C7 H7 0.93(2) no . .
C11 H8 0.97(3) no . .
C11 H9 0.96(3) no . .
C11 H10 0.99(3) no . .
C12 H11 0.92(3) no . .
C12 H12 0.98(2) no . .
C14 H13 0.93(2) no . .
C15 H14 0.97(2) no . .
C16 H15 0.92(2) no . .
C17 H16 0.91(3) no . .
C18 H17 0.95(3) no . .
C22 H18 0.99(3) no . .
C22 H19 1.02(4) no . .
C22 H20 0.95(3) no . .
C23 H21 0.92(2) no . .
C23 H22 0.97(2) no . .
C25 H23 0.97(3) no . .
C26 H24 0.99(3) no . .
C27 H25 0.98(3) no . .
C28 H26 0.98(2) no . .
C29 H27 0.94(2) no . .
C33 H28 0.99(2) no . .
C33 H29 0.97(2) no . .
C33 H30 0.92(3) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Zn1 N2 76.66(6) yes . . .
N1 Zn1 N3 76.25(6) yes . . .
N1 Zn1 N4 78.02(6) yes . . .
N2 Zn1 N3 108.20(6) yes . . .
N2 Zn1 N4 118.02(6) yes . . .
N3 Zn1 N4 118.98(6) yes . . .
O4 Cl1 O5 108.79(11) yes . . .
O4 Cl1 O6 111.13(10) yes . . .
O4 Cl1 O7 109.42(10) yes . . .
O5 Cl1 O6 109.82(11) yes . . .
O5 Cl1 O7 108.13(9) yes . . .
O6 Cl1 O7 109.49(11) yes . . .
O8 Cl2 O9 107.88(11) yes . . .
O8 Cl2 O10 108.98(12) yes . . .
O8 Cl2 O11 109.45(12) yes . . .
O9 Cl2 O10 110.17(11) yes . . .
O9 Cl2 O11 110.80(14) yes . . .
O10 Cl2 O11 109.53(12) yes . . .
C8 O1 C11 116.04(16) yes . . .
C19 O2 C22 115.83(16) yes . . .
C30 O3 C33 115.45(14) yes . . .
Zn1 N1 C1 103.83(10) yes . . .
Zn1 N1 C12 107.81(11) yes . . .
Zn1 N1 C23 103.97(11) yes . . .
C1 N1 C12 112.67(15) yes . . .
C1 N1 C23 114.39(16) yes . . .
C12 N1 C23 113.10(15) yes . . .
Zn1 N2 C2 116.24(13) yes . . .
Zn1 N2 C9 124.23(12) yes . . .
C2 N2 C9 119.52(16) yes . . .
Zn1 N3 C13 117.58(13) yes . . .
Zn1 N3 C20 123.25(11) yes . . .
C13 N3 C20 118.82(15) yes . . .
Zn1 N4 C24 114.90(12) yes . . .
Zn1 N4 C31 125.66(12) yes . . .
C24 N4 C31 118.75(17) yes . . .
N1 C1 C2 108.69(16) yes . . .
N2 C2 C1 116.53(17) yes . . .
N2 C2 C3 121.94(18) yes . . .
C1 C2 C3 121.53(17) yes . . .
C2 C3 C4 119.53(18) yes . . .
C3 C4 C10 120.1(2) yes . . .
C6 C5 C10 120.1(2) yes . . .
C5 C6 C7 121.3(2) yes . . .
C6 C7 C8 120.26(18) yes . . .
O1 C8 C7 125.45(17) yes . . .
O1 C8 C9 114.76(17) yes . . .
C7 C8 C9 119.78(19) yes . . .
N2 C9 C8 118.89(17) yes . . .
N2 C9 C10 121.47(16) yes . . .
C8 C9 C10 119.64(18) yes . . .
C4 C10 C5 123.7(2) yes . . .
C4 C10 C9 117.45(18) yes . . .
C5 C10 C9 118.83(18) yes . . .
N1 C12 C13 110.85(14) yes . . .
N3 C13 C12 117.35(15) yes . . .
N3 C13 C14 121.74(18) yes . . .
C12 C13 C14 120.91(15) yes . . .
C13 C14 C15 120.26(17) yes . . .
C14 C15 C21 119.34(17) yes . . .
C17 C16 C21 119.77(19) yes . . .
C16 C17 C18 121.6(2) yes . . .
C17 C18 C19 119.78(19) yes . . .
O2 C19 C18 125.31(17) yes . . .
O2 C19 C20 114.87(16) yes . . .
C18 C19 C20 119.82(17) yes . . .
N3 C20 C19 117.61(15) yes . . .
N3 C20 C21 122.20(15) yes . . .
C19 C20 C21 120.12(17) yes . . .
C15 C21 C16 123.84(17) yes . . .
C15 C21 C20 117.29(18) yes . . .
C16 C21 C20 118.82(17) yes . . .
N1 C23 C24 111.48(15) yes . . .
N4 C24 C23 118.11(18) yes . . .
N4 C24 C25 121.79(17) yes . . .
C23 C24 C25 120.09(17) yes . . .
C24 C25 C26 119.9(2) yes . . .
C25 C26 C32 120.2(2) yes . . .
C28 C27 C32 119.6(2) yes . . .
C27 C28 C29 121.54(17) yes . . .
C28 C29 C30 119.91(18) yes . . .
O3 C30 C29 125.40(17) yes . . .
O3 C30 C31 114.68(14) yes . . .
C29 C30 C31 119.91(18) yes . . .
N4 C31 C30 118.29(18) yes . . .
N4 C31 C32 122.28(16) yes . . .
C30 C31 C32 119.38(15) yes . . .
C26 C32 C27 123.6(2) yes . . .
C26 C32 C31 116.66(17) yes . . .
C27 C32 C31 119.63(18) yes . . .
N1 C1 H1 110.4(15) no . . .
N1 C1 H2 112.2(14) no . . .
C2 C1 H1 107.1(14) no . . .
C2 C1 H2 110.7(15) no . . .
H1 C1 H2 107.6(18) no . . .
C2 C3 H3 117.6(16) no . . .
C4 C3 H3 122.9(16) no . . .
C3 C4 H4 121.8(15) no . . .
C10 C4 H4 118.2(15) no . . .
C6 C5 H5 121.3(15) no . . .
C10 C5 H5 118.5(15) no . . .
C5 C6 H6 119.4(15) no . . .
C7 C6 H6 119.3(15) no . . .
C6 C7 H7 120.2(17) no . . .
C8 C7 H7 119.6(17) no . . .
O1 C11 H8 106.4(16) no . . .
O1 C11 H9 109.4(16) no . . .
O1 C11 H10 110.4(15) no . . .
H8 C11 H9 111(2) no . . .
H8 C11 H10 109(2) no . . .
H9 C11 H10 111(2) no . . .
N1 C12 H11 108.2(14) no . . .
N1 C12 H12 111.5(13) no . . .
C13 C12 H11 109.5(16) no . . .
C13 C12 H12 110.4(14) no . . .
H11 C12 H12 106(2) no . . .
C13 C14 H13 115.2(14) no . . .
C15 C14 H13 124.5(14) no . . .
C14 C15 H14 119.8(14) no . . .
C21 C15 H14 120.9(14) no . . .
C17 C16 H15 123.0(15) no . . .
C21 C16 H15 117.2(15) no . . .
C16 C17 H16 121.7(14) no . . .
C18 C17 H16 116.7(14) no . . .
C17 C18 H17 118.7(17) no . . .
C19 C18 H17 121.4(17) no . . .
O2 C22 H18 110.4(19) no . . .
O2 C22 H19 110.7(19) no . . .
O2 C22 H20 109(2) no . . .
H18 C22 H19 110(3) no . . .
H18 C22 H20 110(2) no . . .
H19 C22 H20 106(3) no . . .
N1 C23 H21 107.3(16) no . . .
N1 C23 H22 112.5(16) no . . .
C24 C23 H21 107.8(13) no . . .
C24 C23 H22 106.0(13) no . . .
H21 C23 H22 112(2) no . . .
C24 C25 H23 118.6(17) no . . .
C26 C25 H23 121.6(17) no . . .
C25 C26 H24 119.8(12) no . . .
C32 C26 H24 119.9(12) no . . .
C28 C27 H25 120.2(14) no . . .
C32 C27 H25 120.2(14) no . . .
C27 C28 H26 119.2(15) no . . .
C29 C28 H26 119.1(15) no . . .
C28 C29 H27 121.3(14) no . . .
C30 C29 H27 118.8(14) no . . .
O3 C33 H28 109.2(15) no . . .
O3 C33 H29 110.4(15) no . . .
O3 C33 H30 107.1(14) no . . .
H28 C33 H29 111.8(18) no . . .
H28 C33 H30 110(2) no . . .
H29 C33 H30 109(2) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Zn1 N2 C2 -20.29(8) no . . . .
N1 Zn1 N2 C9 159.50(11) no . . . .
N2 Zn1 N1 C1 34.74(8) no . . . .
N2 Zn1 N1 C12 -84.99(9) no . . . .
N2 Zn1 N1 C23 154.70(9) no . . . .
N1 Zn1 N3 C13 -22.62(11) no . . . .
N1 Zn1 N3 C20 164.22(13) no . . . .
N3 Zn1 N1 C1 147.61(10) no . . . .
N3 Zn1 N1 C12 27.87(9) no . . . .
N3 Zn1 N1 C23 -92.43(9) no . . . .
N1 Zn1 N4 C24 -25.13(10) no . . . .
N1 Zn1 N4 C31 164.56(13) no . . . .
N4 Zn1 N1 C1 -88.21(9) no . . . .
N4 Zn1 N1 C12 152.06(10) no . . . .
N4 Zn1 N1 C23 31.75(8) no . . . .
N2 Zn1 N3 C13 48.07(12) no . . . .
N2 Zn1 N3 C20 -125.09(12) no . . . .
N3 Zn1 N2 C2 -90.71(9) no . . . .
N3 Zn1 N2 C9 89.08(10) no . . . .
N2 Zn1 N4 C24 -92.79(11) no . . . .
N2 Zn1 N4 C31 96.91(12) no . . . .
N4 Zn1 N2 C2 48.13(10) no . . . .
N4 Zn1 N2 C9 -132.09(9) no . . . .
N3 Zn1 N4 C24 41.58(13) no . . . .
N3 Zn1 N4 C31 -128.72(11) no . . . .
N4 Zn1 N3 C13 -90.30(12) no . . . .
N4 Zn1 N3 C20 96.54(12) no . . . .
C11 O1 C8 C7 -7.0(2) no . . . .
C11 O1 C8 C9 171.63(13) no . . . .
C22 O2 C19 C18 32.2(3) no . . . .
C22 O2 C19 C20 -147.69(17) no . . . .
C33 O3 C30 C29 14.5(2) no . . . .
C33 O3 C30 C31 -164.48(14) no . . . .
Zn1 N1 C1 C2 -43.44(13) no . . . .
Zn1 N1 C12 C13 -29.58(17) no . . . .
Zn1 N1 C23 C24 -34.12(16) no . . . .
C1 N1 C12 C13 -143.55(15) no . . . .
C12 N1 C1 C2 72.93(16) no . . . .
C1 N1 C23 C24 78.42(18) no . . . .
C23 N1 C1 C2 -156.06(12) no . . . .
C12 N1 C23 C24 -150.78(14) no . . . .
C23 N1 C12 C13 84.79(18) no . . . .
Zn1 N2 C2 C1 0.80(17) no . . . .
Zn1 N2 C2 C3 -179.62(9) no . . . .
Zn1 N2 C9 C8 -1.07(19) no . . . .
Zn1 N2 C9 C10 179.46(9) no . . . .
C2 N2 C9 C8 178.70(13) no . . . .
C2 N2 C9 C10 -0.8(2) no . . . .
C9 N2 C2 C1 -179.00(12) no . . . .
C9 N2 C2 C3 0.6(2) no . . . .
Zn1 N3 C13 C12 12.5(2) no . . . .
Zn1 N3 C13 C14 -167.43(12) no . . . .
Zn1 N3 C20 C19 -16.4(2) no . . . .
Zn1 N3 C20 C21 166.78(11) no . . . .
C13 N3 C20 C19 170.50(16) no . . . .
C13 N3 C20 C21 -6.3(3) no . . . .
C20 N3 C13 C12 -174.00(16) no . . . .
C20 N3 C13 C14 6.0(3) no . . . .
Zn1 N4 C24 C23 12.8(2) no . . . .
Zn1 N4 C24 C25 -166.07(12) no . . . .
Zn1 N4 C31 C30 -19.5(2) no . . . .
Zn1 N4 C31 C32 163.19(10) no . . . .
C24 N4 C31 C30 170.56(15) no . . . .
C24 N4 C31 C32 -6.8(3) no . . . .
C31 N4 C24 C23 -176.22(14) no . . . .
C31 N4 C24 C25 4.9(3) no . . . .
N1 C1 C2 N2 31.38(19) no . . . .
N1 C1 C2 C3 -148.21(13) no . . . .
N2 C2 C3 C4 0.1(3) no . . . .
C1 C2 C3 C4 179.68(14) no . . . .
C2 C3 C4 C10 -0.7(3) no . . . .
C3 C4 C10 C5 -179.13(15) no . . . .
C3 C4 C10 C9 0.5(2) no . . . .
C6 C5 C10 C4 -178.95(16) no . . . .
C6 C5 C10 C9 1.5(3) no . . . .
C10 C5 C6 C7 -1.5(3) no . . . .
C5 C6 C7 C8 -0.4(3) no . . . .
C6 C7 C8 O1 -179.14(15) no . . . .
C6 C7 C8 C9 2.3(3) no . . . .
O1 C8 C9 N2 -0.5(2) no . . . .
O1 C8 C9 C10 179.02(12) no . . . .
C7 C8 C9 N2 178.27(14) no . . . .
C7 C8 C9 C10 -2.3(2) no . . . .
N2 C9 C10 C4 0.2(2) no . . . .
N2 C9 C10 C5 179.86(13) no . . . .
C8 C9 C10 C4 -179.22(13) no . . . .
C8 C9 C10 C5 0.4(2) no . . . .
N1 C12 C13 N3 13.6(2) no . . . .
N1 C12 C13 C14 -166.44(15) no . . . .
N3 C13 C14 C15 -1.4(3) no . . . .
C12 C13 C14 C15 178.66(17) no . . . .
C13 C14 C15 C21 -3.1(3) no . . . .
C14 C15 C21 C16 -174.63(19) no . . . .
C14 C15 C21 C20 2.8(3) no . . . .
C17 C16 C21 C15 176.8(2) no . . . .
C17 C16 C21 C20 -0.6(3) no . . . .
C21 C16 C17 C18 -0.9(4) no . . . .
C16 C17 C18 C19 0.4(4) no . . . .
C17 C18 C19 O2 -178.2(2) no . . . .
C17 C18 C19 C20 1.7(3) no . . . .
O2 C19 C20 N3 -0.3(3) no . . . .
O2 C19 C20 C21 176.60(15) no . . . .
C18 C19 C20 N3 179.84(18) no . . . .
C18 C19 C20 C21 -3.3(3) no . . . .
N3 C20 C21 C15 1.9(3) no . . . .
N3 C20 C21 C16 179.47(16) no . . . .
C19 C20 C21 C15 -174.86(17) no . . . .
C19 C20 C21 C16 2.7(3) no . . . .
N1 C23 C24 N4 17.4(2) no . . . .
N1 C23 C24 C25 -163.77(15) no . . . .
N4 C24 C25 C26 0.8(3) no . . . .
C23 C24 C25 C26 -178.00(17) no . . . .
C24 C25 C26 C32 -4.9(3) no . . . .
C25 C26 C32 C27 -173.64(18) no . . . .
C25 C26 C32 C31 3.0(3) no . . . .
C28 C27 C32 C26 174.02(18) no . . . .
C28 C27 C32 C31 -2.6(3) no . . . .
C32 C27 C28 C29 1.2(3) no . . . .
C27 C28 C29 C30 0.5(3) no . . . .
C28 C29 C30 O3 -179.62(17) no . . . .
C28 C29 C30 C31 -0.7(3) no . . . .
O3 C30 C31 N4 0.9(2) no . . . .
O3 C30 C31 C32 178.34(14) no . . . .
C29 C30 C31 N4 -178.10(16) no . . . .
C29 C30 C31 C32 -0.7(3) no . . . .
N4 C31 C32 C26 2.8(3) no . . . .
N4 C31 C32 C27 179.63(15) no . . . .
C30 C31 C32 C26 -174.51(15) no . . . .
C30 C31 C32 C27 2.3(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Zn1 O1 2.4883(14) no . .
Zn1 O2 2.4665(13) no . .
Zn1 O3 2.5915(11) no . .
Zn1 C8 3.252(2) no . .
Zn1 C19 3.2186(19) no . .
Zn1 C22 3.561(2) no . .
Zn1 C30 3.2982(17) no . .
O1 O2 2.970(2) no . .
O1 O3 2.8959(19) no . .
O1 N2 2.6522(19) no . .
O1 N3 3.3408(19) no . .
O1 C19 3.452(2) no . .
O1 C33 3.140(2) no . .
O2 O3 3.2625(18) no . .
O2 N3 2.6309(18) no . .
O2 N4 3.229(2) no . .
O2 C11 3.061(3) no . .
O2 C31 3.600(2) no . .
O3 N2 3.3337(18) no . .
O3 N4 2.6374(19) no . .
O3 C8 3.549(2) no . .
O3 C11 3.437(3) no . .
O3 C22 3.550(3) no . .
N2 C4 2.785(3) no . .
N2 C12 3.226(2) no . .
N3 C15 2.792(2) no . .
N3 C23 3.276(3) no . .
N4 C1 3.249(3) no . .
N4 C22 3.591(3) no . .
N4 C26 2.784(3) no . .
C1 C24 3.146(3) no . .
C2 C10 2.765(3) no . .
C2 C12 3.015(3) no . .
C3 C9 2.747(3) no . .
C5 C8 2.805(3) no . .
C6 C9 2.787(3) no . .
C7 C10 2.801(3) no . .
C7 C11 2.810(4) no . .
C8 C33 3.439(3) no . .
C11 C19 3.434(3) no . .
C11 C33 3.403(3) no . .
C13 C19 3.589(3) no . .
C13 C21 2.762(3) no . .
C13 C23 3.181(3) no . .
C14 C20 2.729(2) no . .
C16 C19 2.806(3) no . .
C17 C20 2.775(3) no . .
C18 C21 2.805(3) no . .
C18 C22 2.880(3) no . .
C20 C22 3.588(3) no . .
C22 C30 3.470(3) no . .
C22 C31 3.468(3) no . .
C24 C32 2.770(3) no . .
C25 C31 2.731(3) no . .
C27 C30 2.810(3) no . .
C28 C31 2.788(2) no . .
C29 C32 2.798(3) no . .
C29 C33 2.800(3) no . .
O2 O7 3.137(2) no . .
O3 O8 3.596(2) no . .
O3 O11 3.504(3) no . .
O4 C12 3.409(3) no . 3_556
O4 C14 3.504(2) no . 4_555
O4 C25 3.398(3) no . 2_556
O4 C26 3.315(3) no . 2_556
O5 C14 3.574(3) no . 4_555
O5 C25 3.298(3) no . 2_556
O5 C26 3.324(3) no . 2_556
O6 N3 3.310(3) no . .
O6 C13 3.184(3) no . .
O6 C14 3.294(3) no . .
O6 C15 3.492(3) no . .
O6 C16 3.550(3) no . 3_566
O6 C20 3.398(3) no . .
O6 C21 3.525(3) no . .
O6 C23 3.196(3) no . 3_556
O7 O2 3.137(2) no . .
O7 N3 3.303(2) no . .
O7 N4 3.275(2) no . .
O7 C14 3.310(3) no . 4_555
O7 C19 3.335(3) no . .
O7 C20 3.405(3) no . .
O7 C22 3.259(3) no . .
O7 C23 3.229(3) no . .
O7 C24 2.966(3) no . .
O7 C25 3.323(3) no . .
O8 O3 3.596(2) no . .
O8 C4 3.486(3) no . 4_545
O8 C7 3.338(2) no . 2_646
O8 C11 3.528(3) no . 2_646
O8 C29 3.408(3) no . .
O8 C30 3.326(3) no . .
O8 C33 3.385(3) no . 2_646
O9 C11 3.188(3) no . 1_545
O9 C28 3.440(3) no . 4_544
O9 C33 3.090(3) no . 2_646
O10 N4 3.241(2) no . .
O10 C3 3.506(3) no . 4_545
O10 C17 3.311(3) no . 1_545
O10 C18 3.450(3) no . 1_545
O10 C24 3.442(2) no . .
O10 C30 3.580(2) no . .
O10 C31 3.124(3) no . .
O10 C32 3.402(3) no . .
O11 O3 3.504(3) no . .
O11 N2 3.244(3) no . .
O11 C1 3.254(3) no . .
O11 C2 2.945(3) no . .
O11 C3 3.309(3) no . .
O11 C5 3.467(3) no . 3_656
O11 C6 3.285(3) no . 3_656
N2 O11 3.244(3) no . .
N3 O6 3.310(3) no . .
N3 O7 3.303(2) no . .
N4 O7 3.275(2) no . .
N4 O10 3.241(2) no . .
C1 O11 3.254(3) no . .
C2 O11 2.945(3) no . .
C3 O10 3.506(3) no . 4_544
C3 O11 3.309(3) no . .
C4 O8 3.486(3) no . 4_544
C4 C6 3.401(3) no . 3_656
C5 O11 3.467(3) no . 3_656
C5 C5 3.517(3) no . 3_656
C5 C10 3.408(3) no . 3_656
C6 O11 3.285(3) no . 3_656
C6 C4 3.401(3) no . 3_656
C7 O8 3.338(2) no . 2_656
C7 C29 3.465(3) no . 4_554
C9 C22 3.580(3) no . 4_554
C10 C5 3.408(3) no . 3_656
C11 O8 3.528(3) no . 2_656
C11 O9 3.188(3) no . 1_565
C12 O4 3.409(3) no . 3_556
C13 O6 3.184(3) no . .
C14 O4 3.504(2) no . 4_554
C14 O5 3.574(3) no . 4_554
C14 O6 3.294(3) no . .
C14 O7 3.310(3) no . 4_554
C15 O6 3.492(3) no . .
C16 O6 3.550(3) no . 3_566
C17 O10 3.311(3) no . 1_565
C18 O10 3.450(3) no . 1_565
C19 O7 3.335(3) no . .
C20 O6 3.398(3) no . .
C20 O7 3.405(3) no . .
C21 O6 3.525(3) no . .
C22 O7 3.259(3) no . .
C22 C9 3.580(3) no . 4_555
C23 O6 3.196(3) no . 3_556
C23 O7 3.229(3) no . .
C24 O7 2.966(3) no . .
C24 O10 3.442(2) no . .
C25 O4 3.398(3) no . 2_546
C25 O5 3.298(3) no . 2_546
C25 O7 3.323(3) no . .
C26 O4 3.315(3) no . 2_546
C26 O5 3.324(3) no . 2_546
C28 O9 3.440(3) no . 4_545
C29 O8 3.408(3) no . .
C29 C7 3.465(3) no . 4_555
C30 O8 3.326(3) no . .
C30 O10 3.580(2) no . .
C31 O10 3.124(3) no . .
C32 O10 3.402(3) no . .
C33 O8 3.385(3) no . 2_656
C33 O9 3.090(3) no . 2_656
Zn1 H1 3.15(2) no . .
Zn1 H8 3.49(3) no . .
Zn1 H11 3.36(2) no . .
Zn1 H18 3.54(3) no . .
Zn1 H21 3.21(2) no . .
O1 H7 2.64(3) no . .
O1 H29 3.42(2) no . .
O1 H30 2.62(2) no . .
O2 H8 2.34(3) no . .
O2 H9 3.53(3) no . .
O2 H17 2.68(3) no . .
O3 H8 3.26(3) no . .
O3 H10 3.44(3) no . .
O3 H18 2.93(3) no . .
O3 H27 2.63(2) no . .
N2 H1 2.81(2) no . .
N2 H2 3.20(2) no . .
N2 H3 3.21(2) no . .
N2 H11 2.97(2) no . .
N2 H30 3.46(2) no . .
N3 H11 2.93(3) no . .
N3 H12 3.14(2) no . .
N3 H13 3.18(2) no . .
N3 H21 2.97(2) no . .
N4 H1 2.89(2) no . .
N4 H18 3.20(3) no . .
N4 H21 2.89(2) no . .
N4 H22 3.11(2) no . .
N4 H23 3.25(3) no . .
C1 H3 2.68(3) no . .
C1 H11 2.41(2) no . .
C1 H12 2.92(2) no . .
C1 H21 3.22(3) no . .
C1 H22 2.60(3) no . .
C2 H4 3.28(3) no . .
C2 H11 2.62(2) no . .
C3 H1 2.97(3) no . .
C3 H2 2.65(3) no . .
C3 H11 3.41(3) no . .
C4 H5 2.68(3) no . .
C5 H4 2.67(2) no . .
C5 H7 3.24(2) no . .
C7 H5 3.28(3) no . .
C7 H9 2.86(3) no . .
C7 H10 2.66(3) no . .
C7 H30 3.18(3) no . .
C8 H6 3.29(3) no . .
C8 H8 3.16(3) no . .
C8 H9 2.69(3) no . .
C8 H10 2.57(3) no . .
C8 H30 2.64(2) no . .
C9 H4 3.28(3) no . .
C9 H5 3.30(3) no . .
C9 H7 3.25(2) no . .
C9 H30 3.10(2) no . .
C10 H3 3.27(2) no . .
C10 H6 3.30(2) no . .
C11 H7 2.50(3) no . .
C11 H29 3.26(2) no . .
C11 H30 3.00(2) no . .
C12 H1 3.27(2) no . .
C12 H2 2.62(2) no . .
C12 H13 2.62(2) no . .
C12 H21 2.44(3) no . .
C12 H22 2.91(2) no . .
C13 H14 3.28(2) no . .
C13 H21 2.83(2) no . .
C14 H11 2.85(3) no . .
C14 H12 2.70(2) no . .
C15 H15 2.65(3) no . .
C16 H14 2.73(2) no . .
C16 H17 3.26(3) no . .
C18 H8 3.29(3) no . .
C18 H15 3.26(2) no . .
C18 H19 3.00(4) no . .
C18 H20 2.65(3) no . .
C19 H8 2.83(3) no . .
C19 H9 3.54(3) no . .
C19 H16 3.20(3) no . .
C19 H18 3.22(3) no . .
C19 H19 2.63(4) no . .
C19 H20 2.59(3) no . .
C20 H14 3.30(2) no . .
C20 H15 3.25(2) no . .
C20 H17 3.28(3) no . .
C21 H13 3.26(2) no . .
C21 H16 3.24(3) no . .
C22 H8 2.96(3) no . .
C22 H17 2.67(3) no . .
C23 H1 2.56(2) no . .
C23 H2 2.87(3) no . .
C23 H11 3.19(3) no . .
C23 H12 2.55(2) no . .
C23 H23 2.67(3) no . .
C24 H1 2.81(2) no . .
C24 H24 3.29(3) no . .
C25 H21 2.84(2) no . .
C25 H22 2.61(2) no . .
C26 H25 2.71(2) no . .
C27 H24 2.71(2) no . .
C27 H27 3.27(3) no . .
C29 H18 3.16(3) no . .
C29 H25 3.30(3) no . .
C29 H28 2.71(3) no . .
C29 H29 2.79(3) no . .
C30 H18 2.61(3) no . .
C30 H26 3.29(2) no . .
C30 H28 2.55(3) no . .
C30 H29 2.68(2) no . .
C30 H30 3.11(3) no . .
C31 H18 2.75(3) no . .
C31 H24 3.31(3) no . .
C31 H25 3.33(3) no . .
C31 H27 3.26(2) no . .
C32 H18 3.41(3) no . .
C32 H23 3.29(2) no . .
C32 H26 3.29(2) no . .
C33 H8 3.47(3) no . .
C33 H10 3.01(3) no . .
C33 H27 2.49(2) no . .
H1 H3 3.04(4) no . .
H1 H11 3.35(3) no . .
H1 H21 3.44(3) no . .
H1 H22 2.58(3) no . .
H2 H3 2.45(4) no . .
H2 H11 2.46(3) no . .
H2 H12 2.81(3) no . .
H2 H21 3.57(4) no . .
H2 H22 2.71(4) no . .
H3 H4 2.38(4) no . .
H4 H5 2.50(3) no . .
H5 H6 2.33(3) no . .
H6 H7 2.35(4) no . .
H7 H8 3.46(4) no . .
H7 H9 2.41(4) no . .
H7 H10 2.21(4) no . .
H7 H30 3.39(4) no . .
H8 H17 3.28(4) no . .
H8 H18 3.19(5) no . .
H8 H20 2.79(5) no . .
H8 H29 3.21(3) no . .
H8 H30 3.32(4) no . .
H10 H29 2.73(3) no . .
H10 H30 2.57(3) no . .
H11 H13 2.80(3) no . .
H11 H21 3.32(4) no . .
H11 H22 3.55(4) no . .
H12 H13 2.52(3) no . .
H12 H21 2.42(3) no . .
H12 H22 2.75(3) no . .
H13 H14 2.37(3) no . .
H14 H15 2.54(3) no . .
H15 H16 2.34(3) no . .
H16 H17 2.28(4) no . .
H17 H18 3.59(4) no . .
H17 H19 2.81(5) no . .
H17 H20 2.15(4) no . .
H21 H23 2.88(4) no . .
H22 H23 2.46(4) no . .
H23 H24 2.35(3) no . .
H24 H25 2.56(3) no . .
H25 H26 2.33(4) no . .
H26 H27 2.38(4) no . .
H27 H28 2.34(4) no . .
H27 H29 2.28(4) no . .
H27 H30 3.41(4) no . .
Cl1 H2 3.54(2) no . 3_556
Cl1 H12 3.40(2) no . 3_556
Cl1 H13 2.92(3) no . 4_555
Cl1 H15 3.33(2) no . 3_566
Cl1 H21 3.13(2) no . .
Cl1 H22 3.56(2) no . 3_556
Cl1 H23 3.38(3) no . 2_556
Cl1 H24 3.08(2) no . 2_556
Cl2 H1 3.25(2) no . .
Cl2 H4 2.98(3) no . 4_545
Cl2 H6 3.33(3) no . 3_656
Cl2 H26 3.57(3) no . 4_544
Cl2 H29 3.26(2) no . 2_646
O4 H2 2.78(2) no . 3_556
O4 H11 3.26(2) no . 3_556
O4 H12 2.79(2) no . 3_556
O4 H13 2.80(2) no . 4_555
O4 H14 3.21(2) no . 4_555
O4 H23 2.87(3) no . 2_556
O4 H24 2.68(2) no . 2_556
O5 H13 2.70(2) no . 4_555
O5 H14 2.74(2) no . 3_566
O5 H15 2.98(2) no . 3_566
O5 H19 3.46(4) no . .
O5 H23 2.74(3) no . 2_556
O5 H24 2.75(2) no . 2_556
O6 H2 3.25(2) no . 3_556
O6 H12 3.19(2) no . 3_556
O6 H15 2.67(2) no . 3_566
O6 H21 2.69(2) no . .
O6 H21 3.44(2) no . 3_556
O6 H22 2.36(2) no . 3_556
O6 H24 3.43(3) no . 2_556
O7 H13 2.84(3) no . 4_555
O7 H14 3.43(3) no . 4_555
O7 H19 2.64(3) no . .
O7 H21 2.63(2) no . .
O8 H4 2.64(3) no . 4_545
O8 H7 2.86(2) no . 2_646
O8 H10 2.56(3) no . 2_646
O8 H27 3.57(2) no . .
O8 H28 2.83(3) no . .
O8 H29 3.00(3) no . 2_646
O8 H30 2.94(2) no . 2_646
O9 H4 2.79(3) no . 4_545
O9 H6 3.21(3) no . 3_656
O9 H8 3.16(3) no . 1_545
O9 H9 2.53(3) no . 1_545
O9 H10 3.49(3) no . 1_545
O9 H25 3.24(2) no . 4_544
O9 H26 2.62(3) no . 4_544
O9 H28 2.93(2) no . 2_646
O9 H29 2.72(2) no . 2_646
O9 H30 3.13(2) no . 2_646
O10 H1 2.82(2) no . .
O10 H3 2.90(2) no . 4_545
O10 H4 3.08(2) no . 4_545
O10 H16 2.84(2) no . 1_545
O10 H17 3.13(3) no . 1_545
O11 H1 2.62(2) no . .
O11 H5 2.96(3) no . 3_656
O11 H6 2.53(3) no . 3_656
O11 H25 3.37(2) no . 4_544
O11 H26 3.43(3) no . 4_544
O11 H28 3.39(2) no . .
O11 H29 3.58(2) no . 2_646
N2 H20 3.16(3) no . 4_554
C1 H24 3.59(2) no . 4_544
C1 H25 3.45(3) no . 4_544
C2 H17 3.55(3) no . 4_554
C2 H20 3.24(3) no . 4_554
C3 H6 3.48(2) no . 3_656
C3 H17 2.95(3) no . 4_554
C3 H20 3.15(3) no . 4_554
C3 H25 3.56(3) no . 4_544
C4 H6 3.36(2) no . 3_656
C4 H17 3.19(3) no . 4_554
C4 H20 2.95(3) no . 4_554
C5 H8 3.52(3) no . 4_554
C5 H20 3.54(3) no . 4_554
C5 H29 3.44(2) no . 4_554
C6 H4 3.34(2) no . 3_656
C6 H26 3.42(2) no . 2_656
C6 H27 3.21(2) no . 4_554
C6 H29 3.08(2) no . 4_554
C7 H4 3.50(2) no . 3_656
C7 H27 3.06(2) no . 4_554
C8 H18 3.60(3) no . 4_554
C9 H5 3.52(2) no . 3_656
C9 H18 3.45(3) no . 4_554
C9 H20 2.92(3) no . 4_554
C10 H5 3.36(2) no . 3_656
C10 H20 2.82(3) no . 4_554
C11 H26 3.31(3) no . 4_554
C11 H28 3.23(2) no . 2_656
C12 H19 3.22(4) no . 4_554
C13 H19 3.08(4) no . 4_554
C14 H19 3.07(4) no . 4_554
C14 H23 3.17(3) no . 3_556
C15 H15 3.32(3) no . 3_566
C15 H24 3.59(2) no . 4_554
C16 H14 3.36(3) no . 3_566
C16 H24 3.29(3) no . 4_554
C16 H25 3.35(3) no . 4_554
C17 H14 3.52(3) no . 3_566
C17 H25 3.50(3) no . 4_554
C21 H15 3.55(3) no . 3_566
C22 H11 3.25(3) no . 4_555
C23 H12 3.51(3) no . 3_556
C25 H13 3.40(2) no . 3_556
C25 H16 3.29(3) no . 1_545
C26 H2 3.40(2) no . 4_545
C26 H3 3.36(2) no . 4_545
C26 H14 3.40(3) no . 4_555
C27 H3 2.97(2) no . 4_545
C27 H9 3.53(3) no . 4_555
C28 H3 3.59(2) no . 4_545
C28 H6 3.18(2) no . 2_646
C28 H7 3.51(3) no . 2_646
C28 H7 3.47(2) no . 4_555
C28 H9 2.91(3) no . 4_555
C29 H7 3.24(2) no . 2_646
C29 H7 3.33(2) no . 4_555
C32 H3 3.16(2) no . 4_545
C33 H5 3.26(3) no . 3_656
H1 Cl2 3.25(2) no . .
H1 O10 2.82(2) no . .
H1 O11 2.62(2) no . .
H1 H16 3.39(4) no . 1_545
H1 H25 3.04(3) no . 4_544
H2 Cl1 3.54(2) no . 3_556
H2 O4 2.78(2) no . 3_556
H2 O6 3.25(2) no . 3_556
H2 C26 3.40(2) no . 4_544
H2 H24 2.68(3) no . 4_544
H2 H25 3.11(3) no . 4_544
H3 O10 2.90(2) no . 4_544
H3 C26 3.36(2) no . 4_544
H3 C27 2.97(2) no . 4_544
H3 C28 3.59(2) no . 4_544
H3 C32 3.16(2) no . 4_544
H3 H17 2.93(4) no . 4_554
H3 H24 3.32(3) no . 4_544
H3 H25 2.94(4) no . 4_544
H4 Cl2 2.98(3) no . 4_544
H4 O8 2.64(3) no . 4_544
H4 O9 2.79(3) no . 4_544
H4 O10 3.08(2) no . 4_544
H4 C6 3.34(2) no . 3_656
H4 C7 3.50(2) no . 3_656
H4 H6 3.43(3) no . 3_656
H4 H8 3.54(4) no . 4_554
H4 H17 3.35(3) no . 4_554
H4 H20 3.45(4) no . 4_554
H4 H30 3.14(4) no . 3_656
H5 O11 2.96(3) no . 3_656
H5 C9 3.52(2) no . 3_656
H5 C10 3.36(2) no . 3_656
H5 C33 3.26(3) no . 3_656
H5 H8 3.28(3) no . 4_554
H5 H10 3.15(4) no . 4_554
H5 H28 2.85(4) no . 3_656
H5 H29 3.45(3) no . 4_554
H5 H30 2.82(4) no . 3_656
H6 Cl2 3.33(3) no . 3_656
H6 O9 3.21(3) no . 3_656
H6 O11 2.53(3) no . 3_656
H6 C3 3.48(2) no . 3_656
H6 C4 3.36(2) no . 3_656
H6 C28 3.18(2) no . 2_656
H6 H4 3.43(3) no . 3_656
H6 H26 2.59(3) no . 2_656
H6 H27 3.11(3) no . 4_554
H6 H29 2.79(3) no . 4_554
H7 O8 2.86(2) no . 2_656
H7 C28 3.51(3) no . 2_656
H7 C28 3.47(2) no . 4_554
H7 C29 3.24(2) no . 2_656
H7 C29 3.33(2) no . 4_554
H7 H26 3.30(4) no . 2_656
H7 H26 3.13(3) no . 4_554
H7 H27 2.85(3) no . 2_656
H7 H27 2.87(3) no . 4_554
H7 H28 3.34(3) no . 2_656
H8 O9 3.16(3) no . 1_565
H8 C5 3.52(3) no . 4_555
H8 H4 3.54(4) no . 4_555
H8 H5 3.28(3) no . 4_555
H8 H28 3.58(4) no . 2_656
H9 O9 2.53(3) no . 1_565
H9 C27 3.53(3) no . 4_554
H9 C28 2.91(3) no . 4_554
H9 H25 3.52(4) no . 4_554
H9 H26 2.38(4) no . 4_554
H9 H28 3.07(3) no . 2_656
H10 O8 2.56(3) no . 2_656
H10 O9 3.49(3) no . 1_565
H10 H5 3.15(4) no . 4_555
H10 H28 2.63(4) no . 2_656
H11 O4 3.26(2) no . 3_556
H11 C22 3.25(3) no . 4_554
H11 H17 3.14(4) no . 4_554
H11 H19 2.56(5) no . 4_554
H11 H20 2.98(4) no . 4_554
H12 Cl1 3.40(2) no . 3_556
H12 O4 2.79(2) no . 3_556
H12 O6 3.19(2) no . 3_556
H12 C23 3.51(3) no . 3_556
H12 H21 2.96(4) no . 3_556
H12 H22 3.29(4) no . 3_556
H12 H23 3.11(3) no . 3_556
H13 Cl1 2.92(3) no . 4_554
H13 O4 2.80(2) no . 4_554
H13 O5 2.70(2) no . 4_554
H13 O7 2.84(3) no . 4_554
H13 C25 3.40(2) no . 3_556
H13 H19 3.03(5) no . 4_554
H13 H22 3.55(4) no . 3_556
H13 H23 2.42(4) no . 3_556
H14 O4 3.21(2) no . 4_554
H14 O5 2.74(2) no . 3_566
H14 O7 3.43(3) no . 4_554
H14 C16 3.36(3) no . 3_566
H14 C17 3.52(3) no . 3_566
H14 C26 3.40(3) no . 4_554
H14 H15 3.26(4) no . 3_566
H14 H16 3.54(4) no . 3_566
H14 H24 3.17(4) no . 4_554
H15 Cl1 3.33(2) no . 3_566
H15 O5 2.98(2) no . 3_566
H15 O6 2.67(2) no . 3_566
H15 C15 3.32(3) no . 3_566
H15 C21 3.55(3) no . 3_566
H15 H14 3.26(4) no . 3_566
H15 H15 3.59(4) no . 3_566
H15 H22 3.54(3) no . 1_565
H15 H24 2.85(4) no . 4_554
H15 H25 3.53(4) no . 4_554
H16 O10 2.84(2) no . 1_565
H16 C25 3.29(3) no . 1_565
H16 H1 3.39(4) no . 1_565
H16 H14 3.54(4) no . 3_566
H16 H22 3.27(3) no . 1_565
H16 H23 3.14(4) no . 1_565
H17 O10 3.13(3) no . 1_565
H17 C2 3.55(3) no . 4_555
H17 C3 2.95(3) no . 4_555
H17 C4 3.19(3) no . 4_555
H17 H3 2.93(4) no . 4_555
H17 H4 3.35(3) no . 4_555
H17 H11 3.14(4) no . 4_555
H18 C8 3.60(3) no . 4_555
H18 C9 3.45(3) no . 4_555
H19 O5 3.46(4) no . .
H19 O7 2.64(3) no . .
H19 C12 3.22(4) no . 4_555
H19 C13 3.08(4) no . 4_555
H19 C14 3.07(4) no . 4_555
H19 H11 2.56(5) no . 4_555
H19 H13 3.03(5) no . 4_555
H20 N2 3.16(3) no . 4_555
H20 C2 3.24(3) no . 4_555
H20 C3 3.15(3) no . 4_555
H20 C4 2.95(3) no . 4_555
H20 C5 3.54(3) no . 4_555
H20 C9 2.92(3) no . 4_555
H20 C10 2.82(3) no . 4_555
H20 H4 3.45(4) no . 4_555
H20 H11 2.98(4) no . 4_555
H21 Cl1 3.13(2) no . .
H21 O6 2.69(2) no . .
H21 O6 3.44(2) no . 3_556
H21 O7 2.63(2) no . .
H21 H12 2.96(4) no . 3_556
H21 H21 3.14(3) no . 3_556
H21 H22 3.34(3) no . 3_556
H22 Cl1 3.56(2) no . 3_556
H22 O6 2.36(2) no . 3_556
H22 H12 3.29(4) no . 3_556
H22 H13 3.55(4) no . 3_556
H22 H15 3.54(3) no . 1_545
H22 H16 3.27(3) no . 1_545
H22 H21 3.34(3) no . 3_556
H23 Cl1 3.38(3) no . 2_546
H23 O4 2.87(3) no . 2_546
H23 O5 2.74(3) no . 2_546
H23 C14 3.17(3) no . 3_556
H23 H12 3.11(3) no . 3_556
H23 H13 2.42(4) no . 3_556
H23 H16 3.14(4) no . 1_545
H24 Cl1 3.08(2) no . 2_546
H24 O4 2.68(2) no . 2_546
H24 O5 2.75(2) no . 2_546
H24 O6 3.43(3) no . 2_546
H24 C1 3.59(2) no . 4_545
H24 C15 3.59(2) no . 4_555
H24 C16 3.29(3) no . 4_555
H24 H2 2.68(3) no . 4_545
H24 H3 3.32(3) no . 4_545
H24 H14 3.17(4) no . 4_555
H24 H15 2.85(4) no . 4_555
H25 O9 3.24(2) no . 4_545
H25 O11 3.37(2) no . 4_545
H25 C1 3.45(3) no . 4_545
H25 C3 3.56(3) no . 4_545
H25 C16 3.35(3) no . 4_555
H25 C17 3.50(3) no . 4_555
H25 H1 3.04(3) no . 4_545
H25 H2 3.11(3) no . 4_545
H25 H3 2.94(4) no . 4_545
H25 H9 3.52(4) no . 4_555
H25 H15 3.53(4) no . 4_555
H26 Cl2 3.57(3) no . 4_545
H26 O9 2.62(3) no . 4_545
H26 O11 3.43(3) no . 4_545
H26 C6 3.42(2) no . 2_646
H26 C11 3.31(3) no . 4_555
H26 H6 2.59(3) no . 2_646
H26 H7 3.30(4) no . 2_646
H26 H7 3.13(3) no . 4_555
H26 H9 2.38(4) no . 4_555
H26 H27 3.13(3) no . 3_657
H26 H29 3.56(3) no . 3_657
H27 O8 3.57(2) no . .
H27 C6 3.21(2) no . 4_555
H27 C7 3.06(2) no . 4_555
H27 H6 3.11(3) no . 4_555
H27 H7 2.85(3) no . 2_646
H27 H7 2.87(3) no . 4_555
H27 H26 3.13(3) no . 3_657
H27 H27 3.34(3) no . 3_657
H28 O8 2.83(3) no . .
H28 O9 2.93(2) no . 2_656
H28 O11 3.39(2) no . .
H28 C11 3.23(2) no . 2_646
H28 H5 2.85(4) no . 3_656
H28 H7 3.34(3) no . 2_646
H28 H8 3.58(4) no . 2_646
H28 H9 3.07(3) no . 2_646
H28 H10 2.63(4) no . 2_646
H29 Cl2 3.26(2) no . 2_656
H29 O8 3.00(3) no . 2_656
H29 O9 2.72(2) no . 2_656
H29 O11 3.58(2) no . 2_656
H29 C5 3.44(2) no . 4_555
H29 C6 3.08(2) no . 4_555
H29 H5 3.45(3) no . 4_555
H29 H6 2.79(3) no . 4_555
H29 H26 3.56(3) no . 3_657
H30 O8 2.94(2) no . 2_656
H30 O9 3.13(2) no . 2_656
H30 H4 3.14(4) no . 3_656
H30 H5 2.82(4) no . 3_656

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

#==============================================================================
# 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_8-MeOTQA-Cd(ClO4)2-140212-2
_database_code_depnum_ccdc_archive 'CCDC 1017798'
_audit_update_record             
;
2014-08-04 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C33 H30 Cd Cl2 N4 O11'
_chemical_formula_moiety         'C33 H30 Cd Cl2 N4 O11'
_chemical_formula_weight         841.94
_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_
_symmetry_equiv_pos_site_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                   18.248(5)
_cell_length_b                   11.367(3)
_cell_length_c                   15.943(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.105(3)
_cell_angle_gamma                90.0000
_cell_volume                     3293.7(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8735
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      30.59
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704.00
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.956

#==============================================================================
# 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            32773
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7560
_reflns_number_gt                6774
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1141
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7560
_refine_ls_number_parameters     460
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0638P)²+3.1614P] 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         1.45
_refine_diff_density_min         -0.61
_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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.260359(11) 0.120197(18) 0.526291(13) 0.02598(9) Uani 1 4 d . . .
Cl1 Cl 0.03128(4) 0.22832(7) 0.36855(5) 0.03111(16) Uani 1 4 d . . .
Cl2 Cl 0.37764(5) -0.25467(8) 0.50390(5) 0.04067(19) Uani 1 4 d . . .
O1 O 0.25323(12) 0.3027(2) 0.44061(15) 0.0364(5) Uani 1 4 d . . .
O2 O 0.37331(12) 0.2292(2) 0.58614(15) 0.0383(5) Uani 1 4 d . . .
O3 O 0.34994(12) 0.0637(2) 0.42125(14) 0.0359(5) Uani 1 4 d . . .
O4 O 0.02660(16) 0.3461(2) 0.33689(17) 0.0485(6) Uani 1 4 d . . .
O5 O -0.02179(15) 0.1567(3) 0.31954(16) 0.0519(7) Uani 1 4 d . . .
O6 O 0.10388(14) 0.1838(3) 0.36195(17) 0.0507(7) Uani 1 4 d . . .
O7 O 0.01530(13) 0.2269(2) 0.45581(14) 0.0410(5) Uani 1 4 d . . .
O8 O 0.3917(3) -0.1777(4) 0.5738(2) 0.1059(16) Uani 1 4 d . . .
O9 O 0.4174(2) -0.2092(3) 0.4393(3) 0.0866(12) Uani 1 4 d . . .
O10 O 0.3039(2) -0.2561(4) 0.4730(4) 0.127(2) Uani 1 4 d . . .
O11 O 0.4049(2) -0.3704(3) 0.5221(2) 0.0719(10) Uani 1 4 d . . .
N1 N 0.16695(14) 0.0061(2) 0.59000(17) 0.0321(5) Uani 1 4 d . . .
N2 N 0.17106(13) 0.2432(2) 0.56467(16) 0.0296(5) Uani 1 4 d . . .
N3 N 0.31164(14) 0.0379(2) 0.64775(16) 0.0311(5) Uani 1 4 d . . .
N4 N 0.21277(14) -0.0097(2) 0.42968(17) 0.0319(5) Uani 1 4 d . . .
C1 C 0.13415(17) 0.0818(3) 0.6523(2) 0.0353(7) Uani 1 4 d . . .
C2 C 0.12648(17) 0.2078(3) 0.62023(19) 0.0334(7) Uani 1 4 d . . .
C3 C 0.07354(17) 0.2832(3) 0.6514(2) 0.0363(7) Uani 1 4 d . . .
C4 C 0.06661(19) 0.3950(3) 0.6228(2) 0.0393(8) Uani 1 4 d . . .
C5 C 0.1048(2) 0.5486(3) 0.5236(3) 0.0451(8) Uani 1 4 d . . .
C6 C 0.1499(2) 0.5797(3) 0.4632(3) 0.0509(9) Uani 1 4 d . . .
C7 C 0.2009(2) 0.4990(3) 0.4344(3) 0.0473(9) Uani 1 4 d . . .
C8 C 0.20628(18) 0.3882(3) 0.4671(2) 0.0341(7) Uani 1 4 d . . .
C9 C 0.16280(16) 0.3542(3) 0.5328(2) 0.0303(6) Uani 1 4 d . . .
C10 C 0.11130(18) 0.4347(3) 0.5597(2) 0.0370(7) Uani 1 4 d . . .
C11 C 0.2655(3) 0.3052(4) 0.3523(3) 0.0531(10) Uani 1 4 d . . .
C12 C 0.20743(19) -0.0950(3) 0.6297(2) 0.0375(7) Uani 1 4 d . . .
C13 C 0.27839(17) -0.0544(3) 0.67798(19) 0.0313(6) Uani 1 4 d . . .
C14 C 0.30694(19) -0.1136(3) 0.7519(2) 0.0354(7) Uani 1 4 d . . .
C15 C 0.37049(19) -0.0725(3) 0.7944(2) 0.0395(7) Uani 1 4 d . . .
C16 C 0.46942(19) 0.0792(4) 0.8092(2) 0.0451(8) Uani 1 4 d . . .
C17 C 0.4997(2) 0.1769(4) 0.7776(2) 0.0486(9) Uani 1 4 d . . .
C18 C 0.46959(19) 0.2292(3) 0.7024(2) 0.0423(8) Uani 1 4 d . . .
C19 C 0.40760(17) 0.1831(3) 0.6588(2) 0.0334(6) Uani 1 4 d . . .
C20 C 0.37463(16) 0.0798(3) 0.6897(2) 0.0317(6) Uani 1 4 d . . .
C21 C 0.40620(17) 0.0274(3) 0.7656(2) 0.0350(7) Uani 1 4 d . . .
C22 C 0.4042(2) 0.3356(4) 0.5551(3) 0.0502(9) Uani 1 4 d . . .
C23 C 0.11277(17) -0.0286(3) 0.5205(2) 0.0372(7) Uani 1 4 d . . .
C24 C 0.14656(17) -0.0516(3) 0.4394(2) 0.0360(7) Uani 1 4 d . . .
C25 C 0.1059(2) -0.1131(3) 0.3731(3) 0.0442(9) Uani 1 4 d . . .
C26 C 0.1331(2) -0.1230(3) 0.2975(3) 0.0457(9) Uani 1 4 d . . .
C27 C 0.2375(3) -0.0912(3) 0.2090(2) 0.0482(9) Uani 1 4 d . . .
C28 C 0.3076(3) -0.0518(4) 0.2043(2) 0.0519(10) Uani 1 4 d . . .
C29 C 0.3483(2) 0.0003(3) 0.2744(2) 0.0432(8) Uani 1 4 d . . .
C30 C 0.31633(18) 0.0131(3) 0.3493(2) 0.0347(7) Uani 1 4 d . . .
C31 C 0.24355(18) -0.0246(3) 0.3553(2) 0.0329(6) Uani 1 4 d . . .
C32 C 0.2038(2) -0.0800(3) 0.2848(2) 0.0410(8) Uani 1 4 d . . .
C33 C 0.42839(18) 0.0816(4) 0.4246(3) 0.0444(8) Uani 1 4 d . . .
H1A H 0.16572 0.0805 0.70616 0.0423 Uiso 1 4 calc R . .
H1B H 0.08513 0.05087 0.66302 0.0423 Uiso 1 4 calc R . .
H3 H 0.04295 0.25545 0.69235 0.0435 Uiso 1 4 calc R . .
H4 H 0.0321 0.44669 0.64461 0.0471 Uiso 1 4 calc R . .
H5 H 0.0696 0.60274 0.54113 0.0541 Uiso 1 4 calc R . .
H6 H 0.14676 0.65678 0.44013 0.0611 Uiso 1 4 calc R . .
H7 H 0.23157 0.52205 0.39219 0.0567 Uiso 1 4 calc R . .
H11A H 0.30582 0.25174 0.34206 0.0638 Uiso 1 4 calc R . .
H11B H 0.27825 0.38539 0.33628 0.0638 Uiso 1 4 calc R . .
H11C H 0.22057 0.28029 0.31867 0.0638 Uiso 1 4 calc R . .
H12A H 0.21885 -0.15197 0.58573 0.0450 Uiso 1 4 calc R . .
H12B H 0.17626 -0.1352 0.66861 0.0450 Uiso 1 4 calc R . .
H14 H 0.28252 -0.18049 0.7717 0.0425 Uiso 1 4 calc R . .
H15 H 0.39058 -0.11198 0.84368 0.0474 Uiso 1 4 calc R . .
H16 H 0.49042 0.0456 0.86035 0.0541 Uiso 1 4 calc R . .
H17 H 0.5422 0.21061 0.8069 0.0583 Uiso 1 4 calc R . .
H18 H 0.49223 0.2971 0.68149 0.0507 Uiso 1 4 calc R . .
H22A H 0.37035 0.36874 0.51008 0.0603 Uiso 1 4 calc R . .
H22B H 0.45141 0.31776 0.53299 0.0603 Uiso 1 4 calc R . .
H22C H 0.41198 0.39266 0.60111 0.0603 Uiso 1 4 calc R . .
H23A H 0.0756 0.03458 0.51121 0.0446 Uiso 1 4 calc R . .
H23B H 0.08707 -0.10058 0.53699 0.0446 Uiso 1 4 calc R . .
H25 H 0.05961 -0.14709 0.38192 0.0531 Uiso 1 4 calc R . .
H26 H 0.10435 -0.15935 0.25214 0.0548 Uiso 1 4 calc R . .
H27 H 0.2114 -0.12615 0.16117 0.0578 Uiso 1 4 calc R . .
H28 H 0.32963 -0.05939 0.15275 0.0623 Uiso 1 4 calc R . .
H29 H 0.39735 0.0262 0.27009 0.0518 Uiso 1 4 calc R . .
H33A H 0.44781 0.09643 0.48293 0.0532 Uiso 1 4 calc R . .
H33B H 0.43887 0.14933 0.38956 0.0532 Uiso 1 4 calc R . .
H33C H 0.45179 0.0112 0.40357 0.0532 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cd1 O1 2.481(2) yes . .
Cd1 N1 2.435(3) yes . .
Cd1 N2 2.272(3) yes . .
Cd1 N3 2.276(3) yes . .
Cd1 N4 2.251(3) yes . .
Cl1 O4 1.430(3) yes . .
Cl1 O5 1.441(3) yes . .
Cl1 O6 1.431(3) yes . .
Cl1 O7 1.447(2) yes . .
Cl2 O8 1.422(4) yes . .
Cl2 O9 1.410(4) yes . .
Cl2 O10 1.391(4) yes . .
Cl2 O11 1.427(3) yes . .
O1 C8 1.386(4) yes . .
O1 C11 1.445(5) yes . .
O2 C19 1.371(4) yes . .
O2 C22 1.441(5) yes . .
O3 C30 1.377(4) yes . .
O3 C33 1.442(4) yes . .
N1 C1 1.481(4) yes . .
N1 C12 1.477(4) yes . .
N1 C23 1.471(4) yes . .
N2 C2 1.318(4) yes . .
N2 C9 1.363(4) yes . .
N3 C13 1.324(4) yes . .
N3 C20 1.364(4) yes . .
N4 C24 1.320(4) yes . .
N4 C31 1.368(4) yes . .
C1 C2 1.523(5) yes . .
C2 C3 1.415(5) yes . .
C3 C4 1.352(5) yes . .
C4 C10 1.423(5) yes . .
C5 C6 1.366(6) yes . .
C5 C10 1.418(5) yes . .
C6 C7 1.412(6) yes . .
C7 C8 1.364(5) yes . .
C8 C9 1.423(5) yes . .
C9 C10 1.406(5) yes . .
C12 C13 1.518(5) yes . .
C13 C14 1.415(4) yes . .
C14 C15 1.371(5) yes . .
C15 C21 1.407(5) yes . .
C16 C17 1.357(6) yes . .
C16 C21 1.421(5) yes . .
C17 C18 1.405(5) yes . .
C18 C19 1.378(5) yes . .
C19 C20 1.427(5) yes . .
C20 C21 1.423(4) yes . .
C23 C24 1.505(5) yes . .
C24 C25 1.421(5) yes . .
C25 C26 1.348(6) yes . .
C26 C32 1.409(6) yes . .
C27 C28 1.364(7) yes . .
C27 C32 1.411(6) yes . .
C28 C29 1.416(5) yes . .
C29 C30 1.383(5) yes . .
C30 C31 1.407(5) yes . .
C31 C32 1.428(5) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Cd1 N1 132.14(8) yes . . .
O1 Cd1 N2 68.28(9) yes . . .
O1 Cd1 N3 144.07(8) yes . . .
O1 Cd1 N4 100.00(9) yes . . .
N1 Cd1 N2 70.74(9) yes . . .
N1 Cd1 N3 71.10(9) yes . . .
N1 Cd1 N4 72.19(10) yes . . .
N2 Cd1 N3 105.92(9) yes . . .
N2 Cd1 N4 110.22(9) yes . . .
N3 Cd1 N4 114.64(10) yes . . .
O4 Cl1 O5 108.73(16) yes . . .
O4 Cl1 O6 109.36(17) yes . . .
O4 Cl1 O7 109.81(16) yes . . .
O5 Cl1 O6 110.03(17) yes . . .
O5 Cl1 O7 109.39(15) yes . . .
O6 Cl1 O7 109.51(15) yes . . .
O8 Cl2 O9 106.2(3) yes . . .
O8 Cl2 O10 112.7(3) yes . . .
O8 Cl2 O11 111.9(2) yes . . .
O9 Cl2 O10 106.9(3) yes . . .
O9 Cl2 O11 107.0(2) yes . . .
O10 Cl2 O11 111.7(2) yes . . .
Cd1 O1 C8 115.0(2) yes . . .
Cd1 O1 C11 123.2(2) yes . . .
C8 O1 C11 115.9(3) yes . . .
C19 O2 C22 116.6(3) yes . . .
C30 O3 C33 117.2(3) yes . . .
Cd1 N1 C1 108.06(19) yes . . .
Cd1 N1 C12 104.54(19) yes . . .
Cd1 N1 C23 106.1(2) yes . . .
C1 N1 C12 112.4(3) yes . . .
C1 N1 C23 112.1(2) yes . . .
C12 N1 C23 113.0(3) yes . . .
Cd1 N2 C2 119.5(2) yes . . .
Cd1 N2 C9 121.8(2) yes . . .
C2 N2 C9 118.6(3) yes . . .
Cd1 N3 C13 117.93(19) yes . . .
Cd1 N3 C20 122.6(2) yes . . .
C13 N3 C20 119.5(3) yes . . .
Cd1 N4 C24 117.2(2) yes . . .
Cd1 N4 C31 120.8(2) yes . . .
C24 N4 C31 120.5(3) yes . . .
N1 C1 C2 110.6(3) yes . . .
N2 C2 C1 118.0(3) yes . . .
N2 C2 C3 122.2(3) yes . . .
C1 C2 C3 119.8(3) yes . . .
C2 C3 C4 119.8(3) yes . . .
C3 C4 C10 119.6(3) yes . . .
C6 C5 C10 119.3(3) yes . . .
C5 C6 C7 121.1(4) yes . . .
C6 C7 C8 120.2(4) yes . . .
O1 C8 C7 123.8(3) yes . . .
O1 C8 C9 115.8(3) yes . . .
C7 C8 C9 120.4(3) yes . . .
N2 C9 C8 118.4(3) yes . . .
N2 C9 C10 122.9(3) yes . . .
C8 C9 C10 118.7(3) yes . . .
C4 C10 C5 123.0(3) yes . . .
C4 C10 C9 116.7(3) yes . . .
C5 C10 C9 120.3(3) yes . . .
N1 C12 C13 110.6(3) yes . . .
N3 C13 C12 117.0(3) yes . . .
N3 C13 C14 122.2(3) yes . . .
C12 C13 C14 120.8(3) yes . . .
C13 C14 C15 118.8(3) yes . . .
C14 C15 C21 120.6(3) yes . . .
C17 C16 C21 119.8(3) yes . . .
C16 C17 C18 121.5(3) yes . . .
C17 C18 C19 120.7(3) yes . . .
O2 C19 C18 125.1(3) yes . . .
O2 C19 C20 115.6(3) yes . . .
C18 C19 C20 119.4(3) yes . . .
N3 C20 C19 118.7(3) yes . . .
N3 C20 C21 122.0(3) yes . . .
C19 C20 C21 119.1(3) yes . . .
C15 C21 C16 123.7(3) yes . . .
C15 C21 C20 116.8(3) yes . . .
C16 C21 C20 119.5(3) yes . . .
N1 C23 C24 113.2(3) yes . . .
N4 C24 C23 119.1(3) yes . . .
N4 C24 C25 120.9(3) yes . . .
C23 C24 C25 119.9(3) yes . . .
C24 C25 C26 119.7(3) yes . . .
C25 C26 C32 120.9(4) yes . . .
C28 C27 C32 120.1(3) yes . . .
C27 C28 C29 121.5(4) yes . . .
C28 C29 C30 119.6(4) yes . . .
O3 C30 C29 124.9(3) yes . . .
O3 C30 C31 115.1(3) yes . . .
C29 C30 C31 120.0(3) yes . . .
N4 C31 C30 118.9(3) yes . . .
N4 C31 C32 121.2(3) yes . . .
C30 C31 C32 119.9(3) yes . . .
C26 C32 C27 124.5(3) yes . . .
C26 C32 C31 116.6(3) yes . . .
C27 C32 C31 118.9(3) yes . . .
N1 C1 H1A 109.522 no . . .
N1 C1 H1B 109.532 no . . .
C2 C1 H1A 109.531 no . . .
C2 C1 H1B 109.533 no . . .
H1A C1 H1B 108.098 no . . .
C2 C3 H3 120.083 no . . .
C4 C3 H3 120.094 no . . .
C3 C4 H4 120.175 no . . .
C10 C4 H4 120.186 no . . .
C6 C5 H5 120.359 no . . .
C10 C5 H5 120.361 no . . .
C5 C6 H6 119.477 no . . .
C7 C6 H6 119.460 no . . .
C6 C7 H7 119.899 no . . .
C8 C7 H7 119.894 no . . .
O1 C11 H11A 109.476 no . . .
O1 C11 H11B 109.468 no . . .
O1 C11 H11C 109.473 no . . .
H11A C11 H11B 109.467 no . . .
H11A C11 H11C 109.473 no . . .
H11B C11 H11C 109.469 no . . .
N1 C12 H12A 109.524 no . . .
N1 C12 H12B 109.521 no . . .
C13 C12 H12A 109.517 no . . .
C13 C12 H12B 109.521 no . . .
H12A C12 H12B 108.089 no . . .
C13 C14 H14 120.586 no . . .
C15 C14 H14 120.593 no . . .
C14 C15 H15 119.697 no . . .
C21 C15 H15 119.692 no . . .
C17 C16 H16 120.103 no . . .
C21 C16 H16 120.097 no . . .
C16 C17 H17 119.277 no . . .
C18 C17 H17 119.272 no . . .
C17 C18 H18 119.632 no . . .
C19 C18 H18 119.634 no . . .
O2 C22 H22A 109.466 no . . .
O2 C22 H22B 109.467 no . . .
O2 C22 H22C 109.470 no . . .
H22A C22 H22B 109.471 no . . .
H22A C22 H22C 109.470 no . . .
H22B C22 H22C 109.483 no . . .
N1 C23 H23A 108.930 no . . .
N1 C23 H23B 108.930 no . . .
C24 C23 H23A 108.925 no . . .
C24 C23 H23B 108.925 no . . .
H23A C23 H23B 107.758 no . . .
C24 C25 H25 120.144 no . . .
C26 C25 H25 120.161 no . . .
C25 C26 H26 119.542 no . . .
C32 C26 H26 119.515 no . . .
C28 C27 H27 119.956 no . . .
C32 C27 H27 119.957 no . . .
C27 C28 H28 119.257 no . . .
C29 C28 H28 119.254 no . . .
C28 C29 H29 120.210 no . . .
C30 C29 H29 120.201 no . . .
O3 C33 H33A 109.475 no . . .
O3 C33 H33B 109.462 no . . .
O3 C33 H33C 109.472 no . . .
H33A C33 H33B 109.466 no . . .
H33A C33 H33C 109.477 no . . .
H33B C33 H33C 109.474 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cd1 N1 C1 -62.18(17) no . . . .
O1 Cd1 N1 C12 177.91(10) no . . . .
O1 Cd1 N1 C23 58.21(18) no . . . .
N1 Cd1 O1 C8 40.49(18) no . . . .
N1 Cd1 O1 C11 -111.15(15) no . . . .
O1 Cd1 N2 C2 173.50(19) no . . . .
O1 Cd1 N2 C9 -7.60(14) no . . . .
N2 Cd1 O1 C8 7.55(12) no . . . .
N2 Cd1 O1 C11 -144.09(16) no . . . .
O1 Cd1 N3 C13 157.92(13) no . . . .
O1 Cd1 N3 C20 -22.2(3) no . . . .
N3 Cd1 O1 C8 -79.79(19) no . . . .
N3 Cd1 O1 C11 128.58(16) no . . . .
O1 Cd1 N4 C24 -108.84(17) no . . . .
O1 Cd1 N4 C31 57.27(18) no . . . .
N4 Cd1 O1 C8 115.46(14) no . . . .
N4 Cd1 O1 C11 -36.17(16) no . . . .
N1 Cd1 N2 C2 18.78(15) no . . . .
N1 Cd1 N2 C9 -162.31(19) no . . . .
N2 Cd1 N1 C1 -29.83(12) no . . . .
N2 Cd1 N1 C12 -149.74(16) no . . . .
N2 Cd1 N1 C23 90.56(14) no . . . .
N1 Cd1 N3 C13 20.52(16) no . . . .
N1 Cd1 N3 C20 -159.6(2) no . . . .
N3 Cd1 N1 C1 85.44(14) no . . . .
N3 Cd1 N1 C12 -34.47(13) no . . . .
N3 Cd1 N1 C23 -154.17(16) no . . . .
N1 Cd1 N4 C24 22.38(15) no . . . .
N1 Cd1 N4 C31 -171.51(19) no . . . .
N4 Cd1 N1 C1 -149.61(15) no . . . .
N4 Cd1 N1 C12 90.47(14) no . . . .
N4 Cd1 N1 C23 -29.22(13) no . . . .
N2 Cd1 N3 C13 83.12(18) no . . . .
N2 Cd1 N3 C20 -96.96(19) no . . . .
N3 Cd1 N2 C2 -44.05(18) no . . . .
N3 Cd1 N2 C9 134.85(16) no . . . .
N2 Cd1 N4 C24 -38.44(19) no . . . .
N2 Cd1 N4 C31 127.67(17) no . . . .
N4 Cd1 N2 C2 80.50(18) no . . . .
N4 Cd1 N2 C9 -100.60(17) no . . . .
N3 Cd1 N4 C24 80.94(18) no . . . .
N3 Cd1 N4 C31 -112.95(17) no . . . .
N4 Cd1 N3 C13 -38.6(2) no . . . .
N4 Cd1 N3 C20 141.28(17) no . . . .
Cd1 O1 C8 C7 172.4(2) no . . . .
Cd1 O1 C8 C9 -7.1(3) no . . . .
C11 O1 C8 C7 -33.8(4) no . . . .
C11 O1 C8 C9 146.7(3) no . . . .
C22 O2 C19 C18 -1.6(4) no . . . .
C22 O2 C19 C20 178.1(3) no . . . .
C33 O3 C30 C29 -13.9(4) no . . . .
C33 O3 C30 C31 167.6(3) no . . . .
Cd1 N1 C1 C2 37.8(2) no . . . .
Cd1 N1 C12 C13 45.4(3) no . . . .
Cd1 N1 C23 C24 34.1(3) no . . . .
C1 N1 C12 C13 -71.5(3) no . . . .
C12 N1 C1 C2 152.6(2) no . . . .
C1 N1 C23 C24 151.8(2) no . . . .
C23 N1 C1 C2 -78.8(3) no . . . .
C12 N1 C23 C24 -79.9(3) no . . . .
C23 N1 C12 C13 160.3(2) no . . . .
Cd1 N2 C2 C1 -3.7(3) no . . . .
Cd1 N2 C2 C3 175.09(16) no . . . .
Cd1 N2 C9 C8 7.0(3) no . . . .
Cd1 N2 C9 C10 -175.59(16) no . . . .
C2 N2 C9 C8 -174.1(2) no . . . .
C2 N2 C9 C10 3.3(4) no . . . .
C9 N2 C2 C1 177.4(2) no . . . .
C9 N2 C2 C3 -3.8(4) no . . . .
Cd1 N3 C13 C12 -1.6(3) no . . . .
Cd1 N3 C13 C14 178.36(18) no . . . .
Cd1 N3 C20 C19 3.4(4) no . . . .
Cd1 N3 C20 C21 -179.89(17) no . . . .
C13 N3 C20 C19 -176.7(3) no . . . .
C13 N3 C20 C21 0.0(4) no . . . .
C20 N3 C13 C12 178.4(2) no . . . .
C20 N3 C13 C14 -1.6(4) no . . . .
Cd1 N4 C24 C23 -10.9(3) no . . . .
Cd1 N4 C24 C25 166.26(18) no . . . .
Cd1 N4 C31 C30 19.2(3) no . . . .
Cd1 N4 C31 C32 -162.36(17) no . . . .
C24 N4 C31 C30 -175.1(3) no . . . .
C24 N4 C31 C32 3.3(4) no . . . .
C31 N4 C24 C23 -177.1(2) no . . . .
C31 N4 C24 C25 0.1(4) no . . . .
N1 C1 C2 N2 -25.0(3) no . . . .
N1 C1 C2 C3 156.1(2) no . . . .
N2 C2 C3 C4 1.4(4) no . . . .
C1 C2 C3 C4 -179.9(2) no . . . .
C2 C3 C4 C10 1.7(5) no . . . .
C3 C4 C10 C5 176.8(3) no . . . .
C3 C4 C10 C9 -2.2(4) no . . . .
C6 C5 C10 C4 -179.9(3) no . . . .
C6 C5 C10 C9 -0.9(5) no . . . .
C10 C5 C6 C7 2.0(6) no . . . .
C5 C6 C7 C8 -0.3(6) no . . . .
C6 C7 C8 O1 177.9(3) no . . . .
C6 C7 C8 C9 -2.6(5) no . . . .
O1 C8 C9 N2 0.8(4) no . . . .
O1 C8 C9 C10 -176.8(2) no . . . .
C7 C8 C9 N2 -178.8(3) no . . . .
C7 C8 C9 C10 3.7(4) no . . . .
N2 C9 C10 C4 -0.3(4) no . . . .
N2 C9 C10 C5 -179.4(2) no . . . .
C8 C9 C10 C4 177.1(2) no . . . .
C8 C9 C10 C5 -2.0(4) no . . . .
N1 C12 C13 N3 -32.4(4) no . . . .
N1 C12 C13 C14 147.6(3) no . . . .
N3 C13 C14 C15 1.2(5) no . . . .
C12 C13 C14 C15 -178.8(3) no . . . .
C13 C14 C15 C21 0.8(5) no . . . .
C14 C15 C21 C16 175.8(3) no . . . .
C14 C15 C21 C20 -2.1(5) no . . . .
C17 C16 C21 C15 -178.9(3) no . . . .
C17 C16 C21 C20 -1.0(5) no . . . .
C21 C16 C17 C18 0.5(6) no . . . .
C16 C17 C18 C19 0.6(6) no . . . .
C17 C18 C19 O2 178.5(3) no . . . .
C17 C18 C19 C20 -1.2(5) no . . . .
O2 C19 C20 N3 -2.3(4) no . . . .
O2 C19 C20 C21 -179.1(2) no . . . .
C18 C19 C20 N3 177.4(3) no . . . .
C18 C19 C20 C21 0.6(5) no . . . .
N3 C20 C21 C15 1.8(5) no . . . .
N3 C20 C21 C16 -176.3(3) no . . . .
C19 C20 C21 C15 178.5(3) no . . . .
C19 C20 C21 C16 0.4(4) no . . . .
N1 C23 C24 N4 -18.4(4) no . . . .
N1 C23 C24 C25 164.4(2) no . . . .
N4 C24 C25 C26 -4.0(5) no . . . .
C23 C24 C25 C26 173.2(3) no . . . .
C24 C25 C26 C32 4.3(5) no . . . .
C25 C26 C32 C27 177.3(3) no . . . .
C25 C26 C32 C31 -1.0(5) no . . . .
C28 C27 C32 C26 -176.8(3) no . . . .
C28 C27 C32 C31 1.5(5) no . . . .
C32 C27 C28 C29 0.3(6) no . . . .
C27 C28 C29 C30 -0.8(6) no . . . .
C28 C29 C30 O3 -179.0(3) no . . . .
C28 C29 C30 C31 -0.5(5) no . . . .
O3 C30 C31 N4 -0.6(4) no . . . .
O3 C30 C31 C32 -179.0(2) no . . . .
C29 C30 C31 N4 -179.2(3) no . . . .
C29 C30 C31 C32 2.4(5) no . . . .
N4 C31 C32 C26 -2.8(5) no . . . .
N4 C31 C32 C27 178.8(3) no . . . .
C30 C31 C32 C26 175.6(3) no . . . .
C30 C31 C32 C27 -2.8(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cd1 O2 2.519(2) no . .
Cd1 O3 2.525(2) no . .
Cd1 C19 3.344(3) no . .
Cd1 C22 3.590(4) no . .
Cd1 C30 3.316(3) no . .
O1 O2 3.159(3) no . .
O1 O3 3.269(3) no . .
O1 C22 3.189(4) no . .
O2 O3 3.230(3) no . .
O2 N3 2.675(4) no . .
O2 C33 3.304(5) no . .
O3 N4 2.653(3) no . .
O3 C11 3.290(5) no . .
N2 C4 2.789(4) no . .
N2 C23 3.323(4) no . .
N3 C1 3.284(4) no . .
N3 C15 2.783(4) no . .
N4 C12 3.343(5) no . .
N4 C26 2.768(5) no . .
C1 C13 3.050(4) no . .
C2 C8 3.594(5) no . .
C2 C10 2.759(5) no . .
C2 C23 3.120(5) no . .
C3 C9 2.725(5) no . .
C5 C8 2.803(5) no . .
C6 C9 2.795(5) no . .
C7 C10 2.789(6) no . .
C7 C11 2.869(6) no . .
C11 C30 3.450(5) no . .
C12 C24 3.176(5) no . .
C13 C21 2.770(4) no . .
C14 C20 2.749(5) no . .
C16 C19 2.817(5) no . .
C17 C20 2.796(5) no . .
C18 C21 2.796(5) no . .
C18 C22 2.811(6) no . .
C24 C32 2.778(5) no . .
C25 C31 2.745(5) no . .
C27 C30 2.811(5) no . .
C28 C31 2.785(5) no . .
C29 C32 2.810(6) no . .
C29 C33 2.846(5) no . .
O1 O6 3.197(3) no . .
O3 O9 3.341(4) no . .
O4 C3 3.477(4) no . 4_554
O4 C4 3.488(5) no . 3_566
O4 C26 3.478(5) no . 2_555
O5 C1 3.452(5) no . 3_556
O5 C3 3.392(4) no . 4_554
O5 C23 3.483(5) no . 3_556
O6 O1 3.197(3) no . .
O6 N2 3.420(4) no . .
O6 N4 3.094(4) no . .
O6 C3 3.374(4) no . 4_554
O6 C8 3.338(4) no . .
O6 C9 3.436(4) no . .
O6 C11 3.271(5) no . .
O6 C23 3.489(5) no . .
O6 C24 3.020(4) no . .
O6 C25 3.379(5) no . .
O6 C31 3.488(4) no . .
O7 N2 3.201(3) no . .
O7 C2 3.176(4) no . .
O7 C3 3.267(4) no . .
O7 C4 3.342(4) no . .
O7 C5 3.399(5) no . 3_566
O7 C9 3.203(4) no . .
O7 C10 3.298(4) no . .
O7 C23 3.512(4) no . .
O7 C23 3.293(4) no . 3_556
O8 N3 3.136(6) no . .
O8 C13 3.099(6) no . .
O8 C14 3.429(6) no . .
O8 C17 3.382(6) no . 2_646
O8 C20 3.491(6) no . .
O8 C33 3.459(6) no . 3_656
O9 O3 3.341(4) no . .
O9 C15 3.446(5) no . 4_544
O9 C18 3.200(6) no . 3_656
O9 C22 3.551(6) no . 3_656
O9 C30 3.373(5) no . .
O9 C33 3.321(6) no . .
O10 N4 3.299(5) no . .
O10 C6 3.366(6) no . 1_545
O10 C7 3.384(6) no . 1_545
O10 C31 3.361(6) no . .
O11 C16 3.425(5) no . 2_646
O11 C17 3.540(5) no . 2_646
O11 C22 3.384(5) no . 1_545
N2 O6 3.420(4) no . .
N2 O7 3.201(3) no . .
N3 O8 3.136(6) no . .
N4 O6 3.094(4) no . .
N4 O10 3.299(5) no . .
C1 O5 3.452(5) no . 3_556
C2 O7 3.176(4) no . .
C3 O4 3.477(4) no . 4_555
C3 O5 3.392(4) no . 4_555
C3 O6 3.374(4) no . 4_555
C3 O7 3.267(4) no . .
C4 O4 3.488(5) no . 3_566
C4 O7 3.342(4) no . .
C5 O7 3.399(5) no . 3_566
C6 O10 3.366(6) no . 1_565
C7 O10 3.384(6) no . 1_565
C8 O6 3.338(4) no . .
C9 O6 3.436(4) no . .
C9 O7 3.203(4) no . .
C10 O7 3.298(4) no . .
C11 O6 3.271(5) no . .
C11 C21 3.572(6) no . 4_554
C13 O8 3.099(6) no . .
C14 O8 3.429(6) no . .
C15 O9 3.446(5) no . 4_545
C16 O11 3.425(5) no . 2_656
C17 O8 3.382(6) no . 2_656
C17 O11 3.540(5) no . 2_656
C17 C29 3.583(6) no . 3_656
C18 O9 3.200(6) no . 3_656
C20 O8 3.491(6) no . .
C21 C11 3.572(6) no . 4_555
C22 O9 3.551(6) no . 3_656
C22 O11 3.384(5) no . 1_565
C23 O5 3.483(5) no . 3_556
C23 O6 3.489(5) no . .
C23 O7 3.512(4) no . .
C23 O7 3.293(4) no . 3_556
C24 O6 3.020(4) no . .
C25 O6 3.379(5) no . .
C26 O4 3.478(5) no . 2_545
C29 C17 3.583(6) no . 3_656
C30 O9 3.373(5) no . .
C31 O6 3.488(4) no . .
C31 O10 3.361(6) no . .
C33 O8 3.459(6) no . 3_656
C33 O9 3.321(6) no . .
Cd1 H1A 3.5058 no . .
Cd1 H11A 3.4618 no . .
Cd1 H12A 3.3422 no . .
Cd1 H22A 3.4884 no . .
Cd1 H23A 3.4968 no . .
Cd1 H33A 3.5598 no . .
O1 H7 2.6294 no . .
O1 H22A 2.4364 no . .
O2 H18 2.6512 no . .
O2 H33A 2.6890 no . .
O2 H33B 3.5699 no . .
O3 H11A 2.5750 no . .
O3 H29 2.6662 no . .
N2 H1A 2.9255 no . .
N2 H1B 3.1837 no . .
N2 H3 3.2364 no . .
N2 H23A 3.0202 no . .
N3 H1A 2.9382 no . .
N3 H12A 2.8643 no . .
N3 H12B 3.1985 no . .
N3 H14 3.2459 no . .
N4 H12A 2.9610 no . .
N4 H23A 2.9643 no . .
N4 H23B 3.1549 no . .
N4 H25 3.2328 no . .
C1 H3 2.6947 no . .
C1 H12A 3.2969 no . .
C1 H12B 2.5897 no . .
C1 H23A 2.4626 no . .
C1 H23B 2.8525 no . .
C2 H4 3.2576 no . .
C2 H23A 2.7334 no . .
C3 H1A 2.9395 no . .
C3 H1B 2.6548 no . .
C4 H5 2.6993 no . .
C5 H4 2.6989 no . .
C5 H7 3.2692 no . .
C7 H5 3.2785 no . .
C7 H11B 2.5501 no . .
C7 H11C 3.1361 no . .
C7 H22A 3.5421 no . .
C8 H6 3.2562 no . .
C8 H11A 3.2132 no . .
C8 H11B 2.5621 no . .
C8 H11C 2.6988 no . .
C8 H22A 3.0194 no . .
C9 H4 3.2750 no . .
C9 H5 3.3061 no . .
C9 H7 3.2774 no . .
C10 H3 3.2632 no . .
C10 H6 3.2626 no . .
C11 H7 2.6326 no . .
C11 H22A 3.1074 no . .
C12 H1A 2.4920 no . .
C12 H1B 2.8675 no . .
C12 H14 2.7195 no . .
C12 H23A 3.2734 no . .
C12 H23B 2.5366 no . .
C13 H1A 2.6352 no . .
C13 H15 3.2612 no . .
C14 H1A 3.4209 no . .
C14 H12A 3.0054 no . .
C14 H12B 2.6355 no . .
C15 H16 2.7000 no . .
C16 H15 2.6901 no . .
C16 H18 3.2561 no . .
C18 H16 3.2661 no . .
C18 H22B 2.8743 no . .
C18 H22C 2.6201 no . .
C19 H17 3.2669 no . .
C19 H22A 3.2012 no . .
C19 H22B 2.6998 no . .
C19 H22C 2.5568 no . .
C19 H33A 3.1205 no . .
C20 H15 3.2763 no . .
C20 H16 3.3153 no . .
C20 H18 3.2821 no . .
C21 H14 3.2754 no . .
C21 H17 3.2615 no . .
C22 H18 2.5008 no . .
C22 H33A 3.0838 no . .
C22 H33B 3.4848 no . .
C23 H1A 3.2741 no . .
C23 H1B 2.5365 no . .
C23 H12A 2.5369 no . .
C23 H12B 2.8100 no . .
C23 H25 2.6940 no . .
C24 H12A 2.8178 no . .
C24 H26 3.2548 no . .
C25 H23A 2.8617 no . .
C25 H23B 2.6697 no . .
C26 H27 2.7050 no . .
C27 H26 2.6976 no . .
C27 H29 3.2753 no . .
C29 H11A 3.1756 no . .
C29 H27 3.2813 no . .
C29 H33B 2.9033 no . .
C29 H33C 2.6694 no . .
C30 H11A 2.7215 no . .
C30 H11C 3.5166 no . .
C30 H28 3.2704 no . .
C30 H33A 3.2064 no . .
C30 H33B 2.7486 no . .
C30 H33C 2.5451 no . .
C31 H11A 3.3532 no . .
C31 H11C 3.5331 no . .
C31 H26 3.2800 no . .
C31 H27 3.3058 no . .
C31 H29 3.2759 no . .
C32 H25 3.2589 no . .
C32 H28 3.2597 no . .
C33 H11A 3.1545 no . .
C33 H22B 3.2000 no . .
C33 H29 2.5567 no . .
H1A H3 2.9890 no . .
H1A H12A 3.4554 no . .
H1A H12B 2.5352 no . .
H1A H23A 3.4245 no . .
H1A H23B 3.5891 no . .
H1B H3 2.5065 no . .
H1B H12B 2.6871 no . .
H1B H23A 2.4181 no . .
H1B H23B 2.6485 no . .
H3 H4 2.3059 no . .
H4 H5 2.5568 no . .
H5 H6 2.3143 no . .
H6 H7 2.3527 no . .
H7 H11A 3.4797 no . .
H7 H11B 2.0170 no . .
H7 H11C 2.9873 no . .
H7 H22A 3.4836 no . .
H11A H22A 3.1256 no . .
H11A H29 3.3196 no . .
H11A H33B 2.7379 no . .
H11B H22A 3.1159 no . .
H12A H14 3.1036 no . .
H12A H23A 3.4912 no . .
H12A H23B 2.5288 no . .
H12B H14 2.4817 no . .
H12B H23A 3.5461 no . .
H12B H23B 2.5689 no . .
H14 H15 2.3257 no . .
H15 H16 2.5519 no . .
H16 H17 2.2979 no . .
H17 H18 2.3390 no . .
H18 H22A 3.4635 no . .
H18 H22B 2.4292 no . .
H18 H22C 2.1523 no . .
H22A H33A 3.4460 no . .
H22A H33B 3.4500 no . .
H22B H33A 2.6384 no . .
H22B H33B 2.9755 no . .
H23A H25 2.9139 no . .
H23B H25 2.5342 no . .
H25 H26 2.2951 no . .
H26 H27 2.5624 no . .
H27 H28 2.3022 no . .
H28 H29 2.3583 no . .
H29 H33A 3.5275 no . .
H29 H33B 2.4298 no . .
H29 H33C 2.2734 no . .
Cl1 H3 2.8420 no . 4_554
Cl1 H5 3.1018 no . 3_566
Cl1 H23A 3.2170 no . .
Cl1 H23B 3.1014 no . 3_556
Cl1 H26 3.2574 no . 2_555
Cl2 H12A 3.4833 no . .
Cl2 H15 2.9975 no . 4_544
Cl2 H17 3.2571 no . 2_646
Cl2 H22B 3.3042 no . 3_656
Cl2 H28 3.3520 no . 4_545
O4 H1A 3.5252 no . 4_554
O4 H1B 3.2747 no . 4_554
O4 H3 2.6178 no . 4_554
O4 H4 2.6153 no . 3_566
O4 H5 2.7945 no . 3_566
O4 H26 2.6692 no . 2_555
O5 H1B 2.6530 no . 3_556
O5 H3 2.6326 no . 4_554
O5 H4 3.2580 no . 4_554
O5 H12B 2.8523 no . 3_556
O5 H23B 2.7464 no . 3_556
O5 H26 2.7641 no . 2_555
O6 H3 2.9135 no . 4_554
O6 H11C 2.5445 no . .
O6 H23A 3.0041 no . .
O7 H5 2.4830 no . 3_566
O7 H23A 2.5685 no . .
O7 H23A 3.4667 no . 3_556
O7 H23B 2.3670 no . 3_556
O7 H25 3.1644 no . 3_556
O8 H12A 3.1894 no . .
O8 H17 2.5053 no . 2_646
O8 H28 3.4711 no . 4_545
O8 H33A 3.2748 no . 3_656
O8 H33B 3.1124 no . 3_656
O8 H33C 3.4190 no . 3_656
O9 H15 2.5618 no . 4_544
O9 H18 2.8266 no . 3_656
O9 H22B 2.6937 no . 3_656
O9 H33A 3.5768 no . .
O9 H33A 2.9468 no . 3_656
O9 H33C 2.6570 no . .
O10 H6 3.0351 no . 1_545
O10 H7 3.0754 no . 1_545
O10 H12A 2.7453 no . .
O10 H14 3.2788 no . 4_544
O10 H15 3.0953 no . 4_544
O10 H28 3.5478 no . 4_545
O11 H15 2.8395 no . 4_544
O11 H16 2.7273 no . 2_646
O11 H17 2.9575 no . 2_646
O11 H22A 3.0342 no . 1_545
O11 H22B 2.9002 no . 3_656
O11 H22C 2.9718 no . 1_545
O11 H28 2.7158 no . 4_545
N3 H11B 3.2391 no . 4_555
C1 H11C 3.3514 no . 4_555
C2 H11C 3.4653 no . 4_555
C2 H25 3.4623 no . 3_556
C3 H25 2.8897 no . 3_556
C4 H5 3.4423 no . 3_566
C5 H4 3.4990 no . 3_566
C5 H27 2.9346 no . 4_555
C6 H27 3.2977 no . 4_555
C10 H5 3.5663 no . 3_566
C10 H27 3.1877 no . 4_555
C11 H1A 3.1101 no . 4_554
C12 H27 3.2091 no . 4_545
C13 H11B 3.1718 no . 4_555
C14 H7 2.9198 no . 4_555
C14 H11B 2.9894 no . 4_555
C14 H17 3.5931 no . 2_646
C15 H7 3.1452 no . 4_555
C15 H11B 2.8294 no . 4_555
C15 H17 3.4172 no . 2_646
C15 H18 2.9065 no . 2_646
C16 H11B 3.5757 no . 4_555
C16 H18 3.2830 no . 2_646
C16 H22C 3.2673 no . 2_646
C16 H29 3.0808 no . 3_656
C16 H33B 3.4058 no . 4_555
C17 H28 3.4786 no . 3_656
C17 H29 3.1128 no . 3_656
C17 H33B 2.9452 no . 4_555
C18 H15 3.2625 no . 2_656
C18 H29 3.2991 no . 4_555
C18 H33B 3.3790 no . 4_555
C18 H33C 3.5795 no . 3_656
C19 H33C 3.5925 no . 3_656
C20 H11A 3.4178 no . 4_555
C20 H11B 3.0722 no . 4_555
C21 H11A 3.3972 no . 4_555
C21 H11B 2.8588 no . 4_555
C21 H18 3.2748 no . 2_646
C22 H16 3.2785 no . 2_656
C22 H28 3.3355 no . 4_555
C23 H23A 3.4302 no . 3_556
C24 H6 3.3151 no . 1_545
C25 H1B 3.5523 no . 3_556
C25 H3 3.2519 no . 3_556
C25 H6 2.8986 no . 1_545
C26 H3 3.5654 no . 3_556
C26 H4 3.5433 no . 4_554
C26 H6 3.3765 no . 1_545
C26 H12B 3.5618 no . 4_544
C26 H14 3.5765 no . 4_544
C27 H12A 3.5192 no . 4_544
C27 H12B 3.3484 no . 4_544
C27 H14 2.8747 no . 4_544
C28 H14 3.2734 no . 4_544
C28 H17 3.2998 no . 3_656
C28 H22C 3.1875 no . 4_554
C29 H17 3.4464 no . 3_656
C29 H22C 3.3222 no . 4_554
C32 H14 3.0939 no . 4_544
C33 H33A 3.2831 no . 3_656
C33 H33C 3.5116 no . 3_656
H1A O4 3.5252 no . 4_555
H1A C11 3.1101 no . 4_555
H1A H7 3.3113 no . 4_555
H1A H11B 2.8129 no . 4_555
H1A H11C 2.5305 no . 4_555
H1B O4 3.2747 no . 4_555
H1B O5 2.6530 no . 3_556
H1B C25 3.5523 no . 3_556
H1B H25 2.8894 no . 3_556
H3 Cl1 2.8420 no . 4_555
H3 O4 2.6178 no . 4_555
H3 O5 2.6326 no . 4_555
H3 O6 2.9135 no . 4_555
H3 C25 3.2519 no . 3_556
H3 C26 3.5654 no . 3_556
H3 H25 2.4550 no . 3_556
H3 H26 3.1023 no . 3_556
H4 O4 2.6153 no . 3_566
H4 O5 3.2580 no . 4_555
H4 C5 3.4990 no . 3_566
H4 C26 3.5433 no . 4_555
H4 H5 3.3986 no . 3_566
H4 H26 3.1809 no . 4_555
H5 Cl1 3.1018 no . 3_566
H5 O4 2.7945 no . 3_566
H5 O7 2.4830 no . 3_566
H5 C4 3.4423 no . 3_566
H5 C10 3.5663 no . 3_566
H5 H4 3.3986 no . 3_566
H5 H23B 3.3886 no . 1_565
H5 H26 3.4283 no . 4_555
H5 H27 3.0899 no . 4_555
H6 O10 3.0351 no . 1_565
H6 C24 3.3151 no . 1_565
H6 C25 2.8986 no . 1_565
H6 C26 3.3765 no . 1_565
H6 H12A 3.3617 no . 1_565
H6 H23B 3.3878 no . 1_565
H6 H25 2.8457 no . 1_565
H7 O10 3.0754 no . 1_565
H7 C14 2.9198 no . 4_554
H7 C15 3.1452 no . 4_554
H7 H1A 3.3113 no . 4_554
H7 H14 2.8488 no . 4_554
H7 H15 3.2344 no . 4_554
H11A C20 3.4178 no . 4_554
H11A C21 3.3972 no . 4_554
H11B N3 3.2391 no . 4_554
H11B C13 3.1718 no . 4_554
H11B C14 2.9894 no . 4_554
H11B C15 2.8294 no . 4_554
H11B C16 3.5757 no . 4_554
H11B C20 3.0722 no . 4_554
H11B C21 2.8588 no . 4_554
H11B H1A 2.8129 no . 4_554
H11B H14 3.5117 no . 4_554
H11B H15 3.2873 no . 4_554
H11C O6 2.5445 no . .
H11C C1 3.3514 no . 4_554
H11C C2 3.4653 no . 4_554
H11C H1A 2.5305 no . 4_554
H12A Cl2 3.4833 no . .
H12A O8 3.1894 no . .
H12A O10 2.7453 no . .
H12A C27 3.5192 no . 4_545
H12A H6 3.3617 no . 1_545
H12A H27 2.8027 no . 4_545
H12B O5 2.8523 no . 3_556
H12B C26 3.5618 no . 4_545
H12B C27 3.3484 no . 4_545
H12B H26 3.0430 no . 4_545
H12B H27 2.7924 no . 4_545
H14 O10 3.2788 no . 4_545
H14 C26 3.5765 no . 4_545
H14 C27 2.8747 no . 4_545
H14 C28 3.2734 no . 4_545
H14 C32 3.0939 no . 4_545
H14 H7 2.8488 no . 4_555
H14 H11B 3.5117 no . 4_555
H14 H27 3.0353 no . 4_545
H15 Cl2 2.9975 no . 4_545
H15 O9 2.5618 no . 4_545
H15 O10 3.0953 no . 4_545
H15 O11 2.8395 no . 4_545
H15 C18 3.2625 no . 2_646
H15 H7 3.2344 no . 4_555
H15 H11B 3.2873 no . 4_555
H15 H17 3.4436 no . 2_646
H15 H18 2.4402 no . 2_646
H15 H22B 3.4363 no . 2_646
H16 O11 2.7273 no . 2_656
H16 C22 3.2785 no . 2_646
H16 H18 2.9260 no . 2_646
H16 H22A 3.5182 no . 4_555
H16 H22B 3.2256 no . 2_646
H16 H22B 3.2929 no . 4_555
H16 H22C 2.5253 no . 2_646
H16 H28 3.3125 no . 3_656
H16 H29 3.1532 no . 3_656
H17 Cl2 3.2571 no . 2_656
H17 O8 2.5053 no . 2_656
H17 O11 2.9575 no . 2_656
H17 C14 3.5931 no . 2_656
H17 C15 3.4172 no . 2_656
H17 C28 3.2998 no . 3_656
H17 C29 3.4464 no . 3_656
H17 H15 3.4436 no . 2_656
H17 H28 2.9276 no . 3_656
H17 H29 3.1953 no . 3_656
H17 H33B 2.8755 no . 4_555
H18 O9 2.8266 no . 3_656
H18 C15 2.9065 no . 2_656
H18 C16 3.2830 no . 2_656
H18 C21 3.2748 no . 2_656
H18 H15 2.4402 no . 2_656
H18 H16 2.9260 no . 2_656
H18 H29 3.0761 no . 4_555
H18 H33B 3.5913 no . 4_555
H22A O11 3.0342 no . 1_565
H22A H16 3.5182 no . 4_554
H22A H28 3.2746 no . 4_555
H22B Cl2 3.3042 no . 3_656
H22B O9 2.6937 no . 3_656
H22B O11 2.9002 no . 3_656
H22B H15 3.4363 no . 2_656
H22B H16 3.2256 no . 2_656
H22B H16 3.2929 no . 4_554
H22C O11 2.9718 no . 1_565
H22C C16 3.2673 no . 2_656
H22C C28 3.1875 no . 4_555
H22C C29 3.3222 no . 4_555
H22C H16 2.5253 no . 2_656
H22C H28 2.5977 no . 4_555
H22C H29 2.8823 no . 4_555
H23A Cl1 3.2170 no . .
H23A O6 3.0041 no . .
H23A O7 2.5685 no . .
H23A O7 3.4667 no . 3_556
H23A C23 3.4302 no . 3_556
H23A H23A 2.8605 no . 3_556
H23A H23B 3.0917 no . 3_556
H23A H25 3.3725 no . 3_556
H23B Cl1 3.1014 no . 3_556
H23B O5 2.7464 no . 3_556
H23B O7 2.3670 no . 3_556
H23B H5 3.3886 no . 1_545
H23B H6 3.3878 no . 1_545
H23B H23A 3.0917 no . 3_556
H25 O7 3.1644 no . 3_556
H25 C2 3.4623 no . 3_556
H25 C3 2.8897 no . 3_556
H25 H1B 2.8894 no . 3_556
H25 H3 2.4550 no . 3_556
H25 H6 2.8457 no . 1_545
H25 H23A 3.3725 no . 3_556
H26 Cl1 3.2574 no . 2_545
H26 O4 2.6692 no . 2_545
H26 O5 2.7641 no . 2_545
H26 H3 3.1023 no . 3_556
H26 H4 3.1809 no . 4_554
H26 H5 3.4283 no . 4_554
H26 H12B 3.0430 no . 4_544
H27 C5 2.9346 no . 4_554
H27 C6 3.2977 no . 4_554
H27 C10 3.1877 no . 4_554
H27 C12 3.2091 no . 4_544
H27 H5 3.0899 no . 4_554
H27 H12A 2.8027 no . 4_544
H27 H12B 2.7924 no . 4_544
H27 H14 3.0353 no . 4_544
H28 Cl2 3.3520 no . 4_544
H28 O8 3.4711 no . 4_544
H28 O10 3.5478 no . 4_544
H28 O11 2.7158 no . 4_544
H28 C17 3.4786 no . 3_656
H28 C22 3.3355 no . 4_554
H28 H16 3.3125 no . 3_656
H28 H17 2.9276 no . 3_656
H28 H22A 3.2746 no . 4_554
H28 H22C 2.5977 no . 4_554
H29 C16 3.0808 no . 3_656
H29 C17 3.1128 no . 3_656
H29 C18 3.2991 no . 4_554
H29 H16 3.1532 no . 3_656
H29 H17 3.1953 no . 3_656
H29 H18 3.0761 no . 4_554
H29 H22C 2.8823 no . 4_554
H33A O8 3.2748 no . 3_656
H33A O9 3.5768 no . .
H33A O9 2.9468 no . 3_656
H33A C33 3.2831 no . 3_656
H33A H33A 2.9233 no . 3_656
H33A H33C 2.7455 no . 3_656
H33B O8 3.1124 no . 3_656
H33B C16 3.4058 no . 4_554
H33B C17 2.9452 no . 4_554
H33B C18 3.3790 no . 4_554
H33B H17 2.8755 no . 4_554
H33B H18 3.5913 no . 4_554
H33C O8 3.4190 no . 3_656
H33C O9 2.6570 no . .
H33C C18 3.5795 no . 3_656
H33C C19 3.5925 no . 3_656
H33C C33 3.5116 no . 3_656
H33C H33A 2.7455 no . 3_656
H33C H33C 3.4134 no . 3_656

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

#==============================================================================
# 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_6-MeOTQA-Zn(ClO4)2-141010
_database_code_depnum_ccdc_archive 'CCDC 1032611'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H38 Cl2 N5 O12.5 Zn'
_chemical_formula_moiety         'C36 H38 Cl2 N5 O12.5 Zn'
_chemical_formula_weight         877.01
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   19.446(5)
_cell_length_b                   14.257(3)
_cell_length_c                   15.252(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.370(2)
_cell_angle_gamma                90.0000
_cell_volume                     3788.2(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5790
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1812.00
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.879

#==============================================================================
# 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            14423
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             6352
_reflns_number_gt                5895
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0980
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6352
_refine_ls_number_parameters     532
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0512P)²+0.0000P] 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         0.61
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2065 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.005(10)

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.59205(3) 0.23765(3) 0.71695(3) 0.03306(11) Uani 1 4 d . . .
Cl1 Cl 0.50067(13) 0.11387(17) 0.44950(16) 0.0567(5) Uani 0.7 4 d . . .
Cl2 Cl 0.32273(6) 0.80153(8) 0.35690(8) 0.0469(2) Uani 1 4 d . . .
Cl3 Cl 0.5370(3) 0.1105(4) 0.4551(4) 0.0522(12) Uani 0.3 4 d . . .
O1 O 0.51008(16) 0.72042(19) 0.6705(2) 0.0460(7) Uani 1 4 d . . .
O2 O 0.82207(18) 0.5228(2) 1.1145(2) 0.0485(7) Uani 1 4 d . . .
O3 O 0.96431(17) 0.0476(2) 0.8984(2) 0.0519(8) Uani 1 4 d . . .
O4 O 0.65520(13) 0.29946(18) 0.66171(17) 0.0323(5) Uani 1 4 d . . .
O5 O 0.5290(2) 0.1763(2) 0.5258(3) 0.0692(10) Uani 1 4 d . . .
O6 O 0.5088(3) 0.1481(4) 0.3659(3) 0.123(2) Uani 1 4 d . . .
O7 O 0.5117(5) 0.0234(3) 0.4650(5) 0.161(3) Uani 1 4 d . . .
O8 O 0.4184(4) 0.1095(6) 0.4222(5) 0.108(3) Uani 0.7 4 d . . .
O9 O 0.2494(2) 0.8447(4) 0.3151(3) 0.0928(15) Uani 1 4 d . . .
O10 O 0.3230(3) 0.7281(3) 0.4198(3) 0.0765(12) Uani 1 4 d . . .
O11 O 0.3375(2) 0.7633(2) 0.2794(3) 0.0642(10) Uani 1 4 d . . .
O12 O 0.3800(2) 0.8695(3) 0.4108(3) 0.0750(11) Uani 1 4 d . . .
O13 O 0.6110(10) 0.0861(10) 0.4933(11) 0.083(4) Uani 0.3 4 d . . .
O14 O 0.6942(6) 0.0315(11) 0.5232(17) 0.231(10) Uani 0.5 4 d . . .
N1 N 0.50435(17) 0.1478(2) 0.7150(2) 0.0367(7) Uani 1 4 d . . .
N2 N 0.49407(16) 0.3338(2) 0.6612(2) 0.0305(6) Uani 1 4 d . . .
N3 N 0.61658(17) 0.2650(2) 0.8609(2) 0.0320(7) Uani 1 4 d . . .
N4 N 0.65072(19) 0.1051(3) 0.7481(3) 0.0425(8) Uani 1 4 d . . .
N5 N 0.66321(18) 0.3103(3) 0.5183(2) 0.0404(8) Uani 1 4 d . . .
C1 C 0.4290(2) 0.1845(3) 0.6419(3) 0.0374(9) Uani 1 4 d . . .
C2 C 0.4280(2) 0.2903(3) 0.6368(3) 0.0371(8) Uani 1 4 d . . .
C3 C 0.3579(2) 0.3380(3) 0.6060(4) 0.0525(12) Uani 1 4 d . . .
C4 C 0.3566(2) 0.4336(4) 0.6002(4) 0.0577(13) Uani 1 4 d . . .
C5 C 0.4298(2) 0.5818(3) 0.6304(3) 0.0438(10) Uani 1 4 d . . .
C6 C 0.4988(2) 0.6265(3) 0.6622(3) 0.0372(8) Uani 1 4 d . . .
C7 C 0.5673(2) 0.5729(3) 0.6920(3) 0.0327(8) Uani 1 4 d . . .
C8 C 0.5650(2) 0.4779(3) 0.6896(3) 0.0325(8) Uani 1 4 d . . .
C9 C 0.4948(2) 0.4296(3) 0.6584(3) 0.0304(7) Uani 1 4 d . . .
C10 C 0.4262(2) 0.4830(3) 0.6289(3) 0.0433(9) Uani 1 4 d . . .
C11 C 0.4445(3) 0.7760(3) 0.6525(4) 0.0601(14) Uani 1 4 d . . .
C12 C 0.5110(3) 0.1509(4) 0.8150(3) 0.0511(11) Uani 1 4 d . . .
C13 C 0.5717(2) 0.2135(3) 0.8874(3) 0.0373(8) Uani 1 4 d . . .
C14 C 0.5778(3) 0.2168(3) 0.9828(3) 0.0440(9) Uani 1 4 d . . .
C15 C 0.6294(3) 0.2757(3) 1.0501(3) 0.0422(9) Uani 1 4 d . . .
C16 C 0.7272(2) 0.4017(3) 1.0882(3) 0.0380(8) Uani 1 4 d . . .
C17 C 0.7706(2) 0.4558(3) 1.0586(3) 0.0384(9) Uani 1 4 d . . .
C18 C 0.7658(2) 0.4455(3) 0.9640(3) 0.0362(8) Uani 1 4 d . . .
C19 C 0.7166(2) 0.3812(3) 0.8998(3) 0.0342(8) Uani 1 4 d . . .
C20 C 0.66930(19) 0.3257(3) 0.9279(3) 0.0308(7) Uani 1 4 d . . .
C21 C 0.6760(2) 0.3344(3) 1.0240(3) 0.0356(8) Uani 1 4 d . . .
C22 C 0.8292(3) 0.5376(3) 1.2114(3) 0.0566(12) Uani 1 4 d . . .
C23 C 0.5176(2) 0.0524(3) 0.6877(4) 0.0509(12) Uani 1 4 d . . .
C24 C 0.6024(3) 0.0329(3) 0.7249(5) 0.0598(13) Uani 1 4 d . . .
C25 C 0.6278(3) -0.0609(4) 0.7314(7) 0.106(3) Uani 1 4 d . . .
C26 C 0.7032(3) -0.0783(4) 0.7600(8) 0.128(4) Uani 1 4 d . . .
C27 C 0.8379(3) -0.0183(4) 0.8308(5) 0.0647(15) Uani 1 4 d . . .
C28 C 0.8859(2) 0.0546(3) 0.8589(3) 0.0450(10) Uani 1 4 d . . .
C29 C 0.8577(2) 0.1476(3) 0.8503(3) 0.0432(9) Uani 1 4 d . . .
C30 C 0.7813(2) 0.1643(3) 0.8134(3) 0.0410(9) Uani 1 4 d . . .
C31 C 0.7278(2) 0.0889(3) 0.7827(4) 0.0451(10) Uani 1 4 d . . .
C32 C 0.7573(3) -0.0035(3) 0.7922(5) 0.0629(14) Uani 1 4 d . . .
C33 C 0.9948(3) -0.0450(4) 0.9095(4) 0.0576(13) Uani 1 4 d . . .
C34 C 0.6277(2) 0.3225(3) 0.5724(3) 0.0338(8) Uani 1 4 d . . .
C35 C 0.7369(3) 0.2611(4) 0.5569(4) 0.0689(16) Uani 1 4 d . . .
C36 C 0.6287(3) 0.3381(4) 0.4159(3) 0.0551(12) Uani 1 4 d . . .
H1A H 0.38826 0.16302 0.65934 0.0448 Uiso 1 4 calc R . .
H1B H 0.41762 0.1586 0.5766 0.0448 Uiso 1 4 calc R . .
H3 H 0.31175 0.30403 0.58926 0.0630 Uiso 1 4 calc R . .
H4 H 0.30932 0.46652 0.57708 0.0693 Uiso 1 4 calc R . .
H5 H 0.38389 0.61751 0.60932 0.0525 Uiso 1 4 calc R . .
H7 H 0.61525 0.60412 0.7139 0.0392 Uiso 1 4 calc R . .
H8 H 0.61125 0.44334 0.7092 0.0389 Uiso 1 4 calc R . .
H11A H 0.40476 0.76441 0.58587 0.0722 Uiso 1 4 calc R . .
H11B H 0.45876 0.84249 0.65979 0.0722 Uiso 1 4 calc R . .
H11C H 0.42479 0.75944 0.69951 0.0722 Uiso 1 4 calc R . .
H12A H 0.52058 0.08627 0.84149 0.0613 Uiso 1 4 calc R . .
H12B H 0.46082 0.17087 0.81064 0.0613 Uiso 1 4 calc R . .
H14 H 0.54593 0.17813 1.00015 0.0528 Uiso 1 4 calc R . .
H15 H 0.63416 0.27734 1.1148 0.0507 Uiso 1 4 calc R . .
H16 H 0.7313 0.40914 1.15229 0.0456 Uiso 1 4 calc R . .
H18 H 0.79691 0.48339 0.94464 0.0435 Uiso 1 4 calc R . .
H19 H 0.71426 0.3739 0.83658 0.0410 Uiso 1 4 calc R . .
H22A H 0.77958 0.55728 1.20725 0.0679 Uiso 1 4 calc R . .
H22B H 0.86752 0.58661 1.24409 0.0679 Uiso 1 4 calc R . .
H22C H 0.84548 0.47922 1.24889 0.0679 Uiso 1 4 calc R . .
H23A H 0.49163 0.04595 0.61559 0.0611 Uiso 1 4 calc R . .
H23B H 0.49503 0.00575 0.71552 0.0611 Uiso 1 4 calc R . .
H25 H 0.59226 -0.11121 0.71589 0.1274 Uiso 1 4 calc R . .
H26 H 0.72007 -0.14057 0.75858 0.1531 Uiso 1 4 calc R . .
H27 H 0.85749 -0.08017 0.83646 0.0777 Uiso 1 4 calc R . .
H29 H 0.89264 0.19872 0.87056 0.0518 Uiso 1 4 calc R . .
H30 H 0.76324 0.22697 0.8079 0.0492 Uiso 1 4 calc R . .
H33A H 0.96501 -0.08108 0.84982 0.0692 Uiso 1 4 calc R . .
H33B H 0.99173 -0.07555 0.96521 0.0692 Uiso 1 4 calc R . .
H33C H 1.04849 -0.04189 0.92109 0.0692 Uiso 1 4 calc R . .
H34 H 0.57819 0.35042 0.54305 0.0405 Uiso 1 4 calc R . .
H35A H 0.77449 0.29477 0.61409 0.0827 Uiso 1 4 calc R . .
H35B H 0.75495 0.2582 0.50637 0.0827 Uiso 1 4 calc R . .
H35C H 0.73044 0.19727 0.57604 0.0827 Uiso 1 4 calc R . .
H36A H 0.65608 0.39252 0.40782 0.0661 Uiso 1 4 calc R . .
H36B H 0.57468 0.35447 0.39484 0.0661 Uiso 1 4 calc R . .
H36C H 0.63196 0.28596 0.37603 0.0661 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 O4 1.978(3) yes . .
Zn1 N1 2.123(4) yes . .
Zn1 N2 2.189(3) yes . .
Zn1 N3 2.067(3) yes . .
Zn1 N4 2.149(4) yes . .
Cl1 O5 1.372(4) yes . .
Cl1 O6 1.438(7) yes . .
Cl1 O7 1.311(5) yes . .
Cl1 O8 1.464(8) yes . .
Cl1 O13 1.984(18) yes . .
Cl2 O9 1.418(4) yes . .
Cl2 O10 1.419(4) yes . .
Cl2 O11 1.441(5) yes . .
Cl2 O12 1.429(4) yes . .
Cl3 O5 1.489(8) yes . .
Cl3 O6 1.332(7) yes . .
Cl3 O7 1.368(9) yes . .
Cl3 O8 2.130(9) yes . .
Cl3 O13 1.338(18) yes . .
O1 C6 1.354(5) yes . .
O1 C11 1.421(6) yes . .
O2 C17 1.371(5) yes . .
O2 C22 1.437(6) yes . .
O3 C28 1.372(5) yes . .
O3 C33 1.425(6) yes . .
O4 C34 1.266(4) yes . .
O13 O14 1.67(2) yes . .
N1 C1 1.488(4) yes . .
N1 C12 1.473(6) yes . .
N1 C23 1.478(6) yes . .
N2 C2 1.323(5) yes . .
N2 C9 1.367(5) yes . .
N3 C13 1.332(6) yes . .
N3 C20 1.384(4) yes . .
N4 C24 1.331(6) yes . .
N4 C31 1.369(5) yes . .
N5 C34 1.300(6) yes . .
N5 C35 1.463(6) yes . .
N5 C36 1.455(5) yes . .
C1 C2 1.510(6) yes . .
C2 C3 1.404(6) yes . .
C3 C4 1.365(7) yes . .
C4 C10 1.411(6) yes . .
C5 C6 1.365(6) yes . .
C5 C10 1.410(6) yes . .
C6 C7 1.424(6) yes . .
C7 C8 1.356(5) yes . .
C8 C9 1.409(5) yes . .
C9 C10 1.424(6) yes . .
C12 C13 1.501(5) yes . .
C13 C14 1.408(7) yes . .
C14 C15 1.360(6) yes . .
C15 C21 1.415(7) yes . .
C16 C17 1.360(7) yes . .
C16 C21 1.416(5) yes . .
C17 C18 1.411(6) yes . .
C18 C19 1.372(5) yes . .
C19 C20 1.417(6) yes . .
C20 C21 1.418(6) yes . .
C23 C24 1.513(7) yes . .
C24 C25 1.412(7) yes . .
C25 C26 1.356(9) yes . .
C26 C32 1.423(7) yes . .
C27 C28 1.335(7) yes . .
C27 C32 1.424(7) yes . .
C28 C29 1.418(6) yes . .
C29 C30 1.356(6) yes . .
C30 C31 1.423(6) yes . .
C31 C32 1.418(6) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34 0.950 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O4 Zn1 N1 155.47(12) yes . . .
O4 Zn1 N2 98.82(12) yes . . .
O4 Zn1 N3 118.34(11) yes . . .
O4 Zn1 N4 96.72(14) yes . . .
N1 Zn1 N2 79.47(12) yes . . .
N1 Zn1 N3 86.18(14) yes . . .
N1 Zn1 N4 79.43(14) yes . . .
N2 Zn1 N3 92.59(12) yes . . .
N2 Zn1 N4 157.15(12) yes . . .
N3 Zn1 N4 94.67(14) yes . . .
O5 Cl1 O6 111.8(3) yes . . .
O5 Cl1 O7 120.9(4) yes . . .
O5 Cl1 O8 104.2(4) yes . . .
O5 Cl1 O13 82.9(5) yes . . .
O6 Cl1 O7 114.8(5) yes . . .
O6 Cl1 O8 107.4(4) yes . . .
O6 Cl1 O13 80.6(6) yes . . .
O7 Cl1 O8 94.5(6) yes . . .
O7 Cl1 O13 71.2(6) yes . . .
O8 Cl1 O13 165.7(6) yes . . .
O9 Cl2 O10 109.0(3) yes . . .
O9 Cl2 O11 108.8(2) yes . . .
O9 Cl2 O12 109.6(3) yes . . .
O10 Cl2 O11 109.5(2) yes . . .
O10 Cl2 O12 110.1(2) yes . . .
O11 Cl2 O12 109.8(3) yes . . .
O5 Cl3 O6 111.0(5) yes . . .
O5 Cl3 O7 109.5(6) yes . . .
O5 Cl3 O8 74.0(4) yes . . .
O5 Cl3 O13 106.6(8) yes . . .
O6 Cl3 O7 118.2(5) yes . . .
O6 Cl3 O8 81.5(4) yes . . .
O6 Cl3 O13 115.1(10) yes . . .
O7 Cl3 O8 67.4(5) yes . . .
O7 Cl3 O13 95.0(8) yes . . .
O8 Cl3 O13 160.7(9) yes . . .
C6 O1 C11 116.1(3) yes . . .
C17 O2 C22 116.9(4) yes . . .
C28 O3 C33 116.2(3) yes . . .
Zn1 O4 C34 121.9(2) yes . . .
Cl1 O5 Cl3 26.9(2) yes . . .
Cl1 O6 Cl3 27.8(3) yes . . .
Cl1 O7 Cl3 29.0(3) yes . . .
Cl1 O8 Cl3 3.3(2) yes . . .
Cl1 O13 Cl3 6.8(4) yes . . .
Cl1 O13 O14 163.5(10) yes . . .
Cl3 O13 O14 165.3(12) yes . . .
Zn1 N1 C1 108.4(2) yes . . .
Zn1 N1 C12 105.5(2) yes . . .
Zn1 N1 C23 108.7(3) yes . . .
C1 N1 C12 111.7(4) yes . . .
C1 N1 C23 110.4(3) yes . . .
C12 N1 C23 111.9(4) yes . . .
Zn1 N2 C2 112.6(2) yes . . .
Zn1 N2 C9 128.2(2) yes . . .
C2 N2 C9 118.8(3) yes . . .
Zn1 N3 C13 110.2(2) yes . . .
Zn1 N3 C20 130.4(3) yes . . .
C13 N3 C20 119.4(4) yes . . .
Zn1 N4 C24 112.2(3) yes . . .
Zn1 N4 C31 128.0(3) yes . . .
C24 N4 C31 119.7(4) yes . . .
C34 N5 C35 120.7(4) yes . . .
C34 N5 C36 121.4(4) yes . . .
C35 N5 C36 117.7(5) yes . . .
N1 C1 C2 112.1(3) yes . . .
N2 C2 C1 117.7(3) yes . . .
N2 C2 C3 122.9(4) yes . . .
C1 C2 C3 119.4(4) yes . . .
C2 C3 C4 119.5(4) yes . . .
C3 C4 C10 119.4(4) yes . . .
C6 C5 C10 120.4(4) yes . . .
O1 C6 C5 126.0(4) yes . . .
O1 C6 C7 114.3(3) yes . . .
C5 C6 C7 119.7(4) yes . . .
C6 C7 C8 120.8(3) yes . . .
C7 C8 C9 120.9(4) yes . . .
N2 C9 C8 119.9(3) yes . . .
N2 C9 C10 121.5(3) yes . . .
C8 C9 C10 118.5(3) yes . . .
C4 C10 C5 122.5(4) yes . . .
C4 C10 C9 117.7(4) yes . . .
C5 C10 C9 119.7(4) yes . . .
N1 C12 C13 117.3(4) yes . . .
N3 C13 C12 120.7(4) yes . . .
N3 C13 C14 122.0(3) yes . . .
C12 C13 C14 117.3(4) yes . . .
C13 C14 C15 119.7(5) yes . . .
C14 C15 C21 120.3(5) yes . . .
C17 C16 C21 120.2(4) yes . . .
O2 C17 C16 125.2(4) yes . . .
O2 C17 C18 114.0(4) yes . . .
C16 C17 C18 120.8(3) yes . . .
C17 C18 C19 120.5(4) yes . . .
C18 C19 C20 119.8(4) yes . . .
N3 C20 C19 119.6(4) yes . . .
N3 C20 C21 121.1(4) yes . . .
C19 C20 C21 119.4(3) yes . . .
C15 C21 C16 123.3(4) yes . . .
C15 C21 C20 117.5(3) yes . . .
C16 C21 C20 119.2(4) yes . . .
N1 C23 C24 111.2(3) yes . . .
N4 C24 C23 118.7(4) yes . . .
N4 C24 C25 122.0(5) yes . . .
C23 C24 C25 119.3(4) yes . . .
C24 C25 C26 119.4(5) yes . . .
C25 C26 C32 120.1(5) yes . . .
C28 C27 C32 120.2(5) yes . . .
O3 C28 C27 124.5(4) yes . . .
O3 C28 C29 114.7(4) yes . . .
C27 C28 C29 120.7(4) yes . . .
C28 C29 C30 120.7(4) yes . . .
C29 C30 C31 120.7(4) yes . . .
N4 C31 C30 121.0(4) yes . . .
N4 C31 C32 121.3(4) yes . . .
C30 C31 C32 117.7(4) yes . . .
C26 C32 C27 122.7(5) yes . . .
C26 C32 C31 117.2(4) yes . . .
C27 C32 C31 120.0(4) yes . . .
O4 C34 N5 123.9(3) yes . . .
N1 C1 H1A 109.190 no . . .
N1 C1 H1B 109.192 no . . .
C2 C1 H1A 109.193 no . . .
C2 C1 H1B 109.198 no . . .
H1A C1 H1B 107.893 no . . .
C2 C3 H3 120.223 no . . .
C4 C3 H3 120.234 no . . .
C3 C4 H4 120.312 no . . .
C10 C4 H4 120.314 no . . .
C6 C5 H5 119.825 no . . .
C10 C5 H5 119.820 no . . .
C6 C7 H7 119.589 no . . .
C8 C7 H7 119.584 no . . .
C7 C8 H8 119.581 no . . .
C9 C8 H8 119.567 no . . .
O1 C11 H11A 109.468 no . . .
O1 C11 H11B 109.466 no . . .
O1 C11 H11C 109.468 no . . .
H11A C11 H11B 109.480 no . . .
H11A C11 H11C 109.478 no . . .
H11B C11 H11C 109.468 no . . .
N1 C12 H12A 107.981 no . . .
N1 C12 H12B 107.968 no . . .
C13 C12 H12A 107.987 no . . .
C13 C12 H12B 107.977 no . . .
H12A C12 H12B 107.235 no . . .
C13 C14 H14 120.168 no . . .
C15 C14 H14 120.162 no . . .
C14 C15 H15 119.870 no . . .
C21 C15 H15 119.858 no . . .
C17 C16 H16 119.874 no . . .
C21 C16 H16 119.886 no . . .
C17 C18 H18 119.746 no . . .
C19 C18 H18 119.740 no . . .
C18 C19 H19 120.085 no . . .
C20 C19 H19 120.082 no . . .
O2 C22 H22A 109.474 no . . .
O2 C22 H22B 109.475 no . . .
O2 C22 H22C 109.478 no . . .
H22A C22 H22B 109.473 no . . .
H22A C22 H22C 109.467 no . . .
H22B C22 H22C 109.460 no . . .
N1 C23 H23A 109.397 no . . .
N1 C23 H23B 109.398 no . . .
C24 C23 H23A 109.396 no . . .
C24 C23 H23B 109.398 no . . .
H23A C23 H23B 108.013 no . . .
C24 C25 H25 120.325 no . . .
C26 C25 H25 120.304 no . . .
C25 C26 H26 119.932 no . . .
C32 C26 H26 119.926 no . . .
C28 C27 H27 119.916 no . . .
C32 C27 H27 119.909 no . . .
C28 C29 H29 119.665 no . . .
C30 C29 H29 119.659 no . . .
C29 C30 H30 119.648 no . . .
C31 C30 H30 119.663 no . . .
O3 C33 H33A 109.467 no . . .
O3 C33 H33B 109.482 no . . .
O3 C33 H33C 109.468 no . . .
H33A C33 H33B 109.474 no . . .
H33A C33 H33C 109.472 no . . .
H33B C33 H33C 109.464 no . . .
O4 C34 H34 118.055 no . . .
N5 C34 H34 118.063 no . . .
N5 C35 H35A 109.476 no . . .
N5 C35 H35B 109.478 no . . .
N5 C35 H35C 109.468 no . . .
H35A C35 H35B 109.472 no . . .
H35A C35 H35C 109.468 no . . .
H35B C35 H35C 109.465 no . . .
N5 C36 H36A 109.471 no . . .
N5 C36 H36B 109.478 no . . .
N5 C36 H36C 109.479 no . . .
H36A C36 H36B 109.464 no . . .
H36A C36 H36C 109.464 no . . .
H36B C36 H36C 109.471 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O4 Zn1 N1 C1 -64.0(4) no . . . .
O4 Zn1 N1 C12 176.16(18) no . . . .
O4 Zn1 N1 C23 56.0(3) no . . . .
N1 Zn1 O4 C34 34.1(4) no . . . .
O4 Zn1 N2 C2 144.1(2) no . . . .
O4 Zn1 N2 C9 -42.7(3) no . . . .
N2 Zn1 O4 C34 -49.9(2) no . . . .
O4 Zn1 N3 C13 -176.29(15) no . . . .
O4 Zn1 N3 C20 4.1(3) no . . . .
N3 Zn1 O4 C34 -147.69(18) no . . . .
O4 Zn1 N4 C24 -138.2(3) no . . . .
O4 Zn1 N4 C31 38.4(3) no . . . .
N4 Zn1 O4 C34 113.3(2) no . . . .
N1 Zn1 N2 C2 -11.0(2) no . . . .
N1 Zn1 N2 C9 162.1(3) no . . . .
N2 Zn1 N1 C1 24.16(19) no . . . .
N2 Zn1 N1 C12 -95.65(18) no . . . .
N2 Zn1 N1 C23 144.21(19) no . . . .
N1 Zn1 N3 C13 2.98(18) no . . . .
N1 Zn1 N3 C20 -176.6(3) no . . . .
N3 Zn1 N1 C1 117.5(2) no . . . .
N3 Zn1 N1 C12 -2.30(17) no . . . .
N3 Zn1 N1 C23 -122.44(18) no . . . .
N1 Zn1 N4 C24 17.3(3) no . . . .
N1 Zn1 N4 C31 -166.1(3) no . . . .
N4 Zn1 N1 C1 -147.0(2) no . . . .
N4 Zn1 N1 C12 93.18(18) no . . . .
N4 Zn1 N1 C23 -26.96(17) no . . . .
N2 Zn1 N3 C13 82.24(19) no . . . .
N2 Zn1 N3 C20 -97.4(2) no . . . .
N3 Zn1 N2 C2 -96.7(2) no . . . .
N3 Zn1 N2 C9 76.5(3) no . . . .
N2 Zn1 N4 C24 -5.6(6) no . . . .
N2 Zn1 N4 C31 171.0(3) no . . . .
N4 Zn1 N2 C2 11.8(5) no . . . .
N4 Zn1 N2 C9 -175.1(3) no . . . .
N3 Zn1 N4 C24 102.5(3) no . . . .
N3 Zn1 N4 C31 -80.9(3) no . . . .
N4 Zn1 N3 C13 -76.1(2) no . . . .
N4 Zn1 N3 C20 104.3(3) no . . . .
O5 Cl1 O6 Cl3 76.0(3) no . . . .
O6 Cl1 O5 Cl3 -63.8(4) no . . . .
O5 Cl1 O7 Cl3 -79.6(4) no . . . .
O7 Cl1 O5 Cl3 76.2(6) no . . . .
O8 Cl1 O5 Cl3 -179.5(5) no . . . .
O13 Cl1 O5 Cl3 13.1(5) no . . . .
O6 Cl1 O7 Cl3 59.2(4) no . . . .
O7 Cl1 O6 Cl3 -66.6(5) no . . . .
O8 Cl1 O6 Cl3 -170.3(5) no . . . .
O13 Cl1 O6 Cl3 -2.4(4) no . . . .
O8 Cl1 O7 Cl3 170.8(4) no . . . .
O13 Cl1 O7 Cl3 -10.5(6) no . . . .
O5 Cl3 O6 Cl1 -62.8(5) no . . . .
O6 Cl3 O5 Cl1 74.4(5) no . . . .
O5 Cl3 O7 Cl1 55.6(5) no . . . .
O7 Cl3 O5 Cl1 -57.9(5) no . . . .
O8 Cl3 O5 Cl1 0.4(4) no . . . .
O13 Cl3 O5 Cl1 -159.6(11) no . . . .
O6 Cl3 O7 Cl1 -72.9(6) no . . . .
O7 Cl3 O6 Cl1 65.0(7) no . . . .
O8 Cl3 O6 Cl1 6.4(4) no . . . .
O13 Cl3 O6 Cl1 176.1(10) no . . . .
O8 Cl3 O7 Cl1 -6.8(4) no . . . .
O13 Cl3 O7 Cl1 165.2(10) no . . . .
C11 O1 C6 C5 5.8(7) no . . . .
C11 O1 C6 C7 -172.9(4) no . . . .
C22 O2 C17 C16 -1.3(6) no . . . .
C22 O2 C17 C18 179.3(3) no . . . .
C33 O3 C28 C27 -0.3(7) no . . . .
C33 O3 C28 C29 179.1(4) no . . . .
Zn1 O4 C34 N5 -137.5(3) no . . . .
Zn1 N1 C1 C2 -34.0(4) no . . . .
Zn1 N1 C12 C13 1.4(4) no . . . .
Zn1 N1 C23 C24 32.5(4) no . . . .
C1 N1 C12 C13 -116.2(4) no . . . .
C12 N1 C1 C2 81.8(4) no . . . .
C1 N1 C23 C24 151.3(4) no . . . .
C23 N1 C1 C2 -153.0(4) no . . . .
C12 N1 C23 C24 -83.6(5) no . . . .
C23 N1 C12 C13 119.4(4) no . . . .
Zn1 N2 C2 C1 -5.3(5) no . . . .
Zn1 N2 C2 C3 175.2(3) no . . . .
Zn1 N2 C9 C8 3.5(5) no . . . .
Zn1 N2 C9 C10 -173.4(2) no . . . .
C2 N2 C9 C8 176.2(3) no . . . .
C2 N2 C9 C10 -0.7(6) no . . . .
C9 N2 C2 C1 -179.2(3) no . . . .
C9 N2 C2 C3 1.4(6) no . . . .
Zn1 N3 C13 C12 -3.1(4) no . . . .
Zn1 N3 C13 C14 178.5(2) no . . . .
Zn1 N3 C20 C19 0.1(5) no . . . .
Zn1 N3 C20 C21 179.13(19) no . . . .
C13 N3 C20 C19 -179.4(3) no . . . .
C13 N3 C20 C21 -0.4(5) no . . . .
C20 N3 C13 C12 176.6(3) no . . . .
C20 N3 C13 C14 -1.9(5) no . . . .
Zn1 N4 C24 C23 -3.7(7) no . . . .
Zn1 N4 C24 C25 174.6(4) no . . . .
Zn1 N4 C31 C30 7.3(7) no . . . .
Zn1 N4 C31 C32 -174.9(3) no . . . .
C24 N4 C31 C30 -176.4(5) no . . . .
C24 N4 C31 C32 1.5(8) no . . . .
C31 N4 C24 C23 179.5(5) no . . . .
C31 N4 C24 C25 -2.3(9) no . . . .
C35 N5 C34 O4 4.8(6) no . . . .
C36 N5 C34 O4 179.9(3) no . . . .
N1 C1 C2 N2 27.0(6) no . . . .
N1 C1 C2 C3 -153.6(4) no . . . .
N2 C2 C3 C4 0.2(7) no . . . .
C1 C2 C3 C4 -179.3(4) no . . . .
C2 C3 C4 C10 -2.4(8) no . . . .
C3 C4 C10 C5 -176.2(5) no . . . .
C3 C4 C10 C9 3.0(8) no . . . .
C6 C5 C10 C4 177.6(4) no . . . .
C6 C5 C10 C9 -1.5(7) no . . . .
C10 C5 C6 O1 -177.4(4) no . . . .
C10 C5 C6 C7 1.2(7) no . . . .
O1 C6 C7 C8 178.6(3) no . . . .
C5 C6 C7 C8 -0.2(6) no . . . .
C6 C7 C8 C9 -0.6(6) no . . . .
C7 C8 C9 N2 -176.7(4) no . . . .
C7 C8 C9 C10 0.3(6) no . . . .
N2 C9 C10 C4 -1.5(6) no . . . .
N2 C9 C10 C5 177.7(3) no . . . .
C8 C9 C10 C4 -178.5(4) no . . . .
C8 C9 C10 C5 0.8(6) no . . . .
N1 C12 C13 N3 1.1(6) no . . . .
N1 C12 C13 C14 179.6(3) no . . . .
N3 C13 C14 C15 1.6(6) no . . . .
C12 C13 C14 C15 -176.9(3) no . . . .
C13 C14 C15 C21 1.0(6) no . . . .
C14 C15 C21 C16 175.7(4) no . . . .
C14 C15 C21 C20 -3.1(6) no . . . .
C17 C16 C21 C15 179.8(3) no . . . .
C17 C16 C21 C20 -1.4(5) no . . . .
C21 C16 C17 O2 -179.8(3) no . . . .
C21 C16 C17 C18 -0.4(6) no . . . .
O2 C17 C18 C19 -179.9(3) no . . . .
C16 C17 C18 C19 0.6(6) no . . . .
C17 C18 C19 C20 1.0(5) no . . . .
C18 C19 C20 N3 176.2(3) no . . . .
C18 C19 C20 C21 -2.8(5) no . . . .
N3 C20 C21 C15 2.9(5) no . . . .
N3 C20 C21 C16 -176.0(3) no . . . .
C19 C20 C21 C15 -178.1(3) no . . . .
C19 C20 C21 C16 3.0(5) no . . . .
N1 C23 C24 N4 -19.8(8) no . . . .
N1 C23 C24 C25 161.9(5) no . . . .
N4 C24 C25 C26 -1.5(13) no . . . .
C23 C24 C25 C26 176.7(7) no . . . .
C24 C25 C26 C32 6.1(15) no . . . .
C25 C26 C32 C27 174.6(8) no . . . .
C25 C26 C32 C31 -6.7(14) no . . . .
C28 C27 C32 C26 179.3(6) no . . . .
C28 C27 C32 C31 0.7(10) no . . . .
C32 C27 C28 O3 178.9(6) no . . . .
C32 C27 C28 C29 -0.5(10) no . . . .
O3 C28 C29 C30 -179.3(4) no . . . .
C27 C28 C29 C30 0.1(8) no . . . .
C28 C29 C30 C31 0.1(7) no . . . .
C29 C30 C31 N4 178.0(4) no . . . .
C29 C30 C31 C32 0.0(7) no . . . .
N4 C31 C32 C26 2.9(9) no . . . .
N4 C31 C32 C27 -178.4(5) no . . . .
C30 C31 C32 C26 -179.2(5) no . . . .
C30 C31 C32 C27 -0.4(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Zn1 C8 3.462(4) no . .
Zn1 C19 3.439(3) no . .
Zn1 C30 3.462(4) no . .
O1 C8 3.593(5) no . .
O4 C8 3.224(5) no . .
O4 C19 3.481(5) no . .
O4 C30 3.168(4) no . .
O4 C31 3.478(5) no . .
O4 C35 2.762(8) no . .
O4 C36 3.592(6) no . .
O7 O14 3.257(17) no . .
N2 C4 2.797(5) no . .
N2 C12 3.424(6) no . .
N2 C13 3.536(5) no . .
N2 C34 3.427(6) no . .
N3 C15 2.787(6) no . .
N4 C12 3.363(7) no . .
N4 C13 3.487(7) no . .
N4 C26 2.783(7) no . .
C1 C13 3.559(5) no . .
C2 C10 2.750(6) no . .
C2 C12 3.170(6) no . .
C3 C9 2.745(6) no . .
C5 C8 2.796(6) no . .
C5 C11 2.788(6) no . .
C6 C9 2.808(5) no . .
C7 C10 2.785(6) no . .
C8 C19 3.532(4) no . .
C8 C34 3.395(6) no . .
C12 C24 3.170(9) no . .
C13 C21 2.770(5) no . .
C13 C23 3.579(7) no . .
C14 C20 2.757(7) no . .
C16 C19 2.804(6) no . .
C16 C22 2.812(6) no . .
C17 C20 2.794(5) no . .
C18 C21 2.796(6) no . .
C24 C32 2.766(7) no . .
C25 C31 2.757(7) no . .
C27 C30 2.792(7) no . .
C27 C33 2.764(7) no . .
C28 C31 2.806(6) no . .
C29 C32 2.775(6) no . .
Zn1 O5 2.755(4) no . .
Cl3 C34 3.557(6) no . .
O1 O6 3.529(7) no . 2_565
O1 C15 3.542(7) no . 2_564
O1 C36 3.514(5) no . 2_565
O2 C1 3.529(5) no . 4_555
O2 C35 3.424(7) no . 2_565
O3 C36 3.490(7) no . 4_555
O4 O5 2.980(4) no . .
O5 Zn1 2.755(4) no . .
O5 O4 2.980(4) no . .
O5 N1 3.155(6) no . .
O5 N2 3.318(6) no . .
O5 N4 3.316(5) no . .
O5 N5 3.276(6) no . .
O5 C1 3.160(7) no . .
O5 C2 3.510(7) no . .
O5 C23 3.123(7) no . .
O5 C24 3.404(7) no . .
O5 C34 2.705(5) no . .
O6 O1 3.529(7) no . 2_564
O6 C11 3.116(8) no . 2_564
O6 C22 3.594(7) no . 3_444
O6 C36 3.431(8) no . .
O7 O12 3.189(9) no . 1_545
O7 C12 3.374(9) no . 2_554
O7 C23 3.373(11) no . .
O7 C24 3.554(10) no . .
O8 O12 3.489(9) no . 1_545
O8 C1 3.434(9) no . .
O8 C18 3.392(10) no . 4_454
O8 C22 3.073(8) no . 3_444
O9 C7 3.397(5) no . 4_464
O9 C16 3.390(7) no . 3_454
O9 C36 3.331(8) no . 3_455
O10 C11 3.347(6) no . .
O10 C26 3.298(8) no . 4_454
O10 C27 3.350(7) no . 4_454
O10 C35 3.242(9) no . 3_455
O11 C1 3.382(7) no . 2_564
O11 C2 3.437(7) no . 2_564
O11 C3 3.190(7) no . 2_564
O11 C12 3.398(7) no . 2_564
O11 C16 3.383(5) no . 3_454
O11 C27 3.579(6) no . 4_454
O12 O7 3.189(9) no . 1_565
O12 O8 3.489(9) no . 1_565
O12 C11 3.583(8) no . .
O12 C12 3.466(8) no . 2_564
O13 N5 3.323(14) no . .
O13 C34 3.545(14) no . .
O13 C35 3.322(16) no . .
O14 C4 3.163(13) no . 3_545
O14 C35 3.359(16) no . .
N1 O5 3.155(6) no . .
N2 O5 3.318(6) no . .
N4 O5 3.316(5) no . .
N5 O5 3.276(6) no . .
N5 O13 3.323(14) no . .
C1 O2 3.529(5) no . 4_454
C1 O5 3.160(7) no . .
C1 O8 3.434(9) no . .
C1 O11 3.382(7) no . 2_565
C1 C17 3.410(6) no . 4_454
C2 O5 3.510(7) no . .
C2 O11 3.437(7) no . 2_565
C3 O11 3.190(7) no . 2_565
C4 O14 3.163(13) no . 3_455
C6 C36 3.596(5) no . 2_565
C7 O9 3.397(5) no . 4_565
C7 C36 3.328(6) no . 2_565
C11 O6 3.116(8) no . 2_565
C11 O10 3.347(6) no . .
C11 O12 3.583(8) no . .
C12 O7 3.374(9) no . 2_555
C12 O11 3.398(7) no . 2_565
C12 O12 3.466(8) no . 2_565
C15 O1 3.542(7) no . 2_565
C16 O9 3.390(7) no . 3_546
C16 O11 3.383(5) no . 3_546
C17 C1 3.410(6) no . 4_555
C18 O8 3.392(10) no . 4_555
C21 C33 3.600(6) no . 3_455
C22 O6 3.594(7) no . 3_556
C22 O8 3.073(8) no . 3_556
C23 O5 3.123(7) no . .
C23 O7 3.373(11) no . .
C24 O5 3.404(7) no . .
C24 O7 3.554(10) no . .
C26 O10 3.298(8) no . 4_555
C27 O10 3.350(7) no . 4_555
C27 O11 3.579(6) no . 4_555
C33 C21 3.600(6) no . 3_545
C34 Cl3 3.557(6) no . .
C34 O5 2.705(5) no . .
C34 O13 3.545(14) no . .
C35 O2 3.424(7) no . 2_564
C35 O10 3.242(9) no . 3_545
C35 O13 3.322(16) no . .
C35 O14 3.359(16) no . .
C36 O1 3.514(5) no . 2_564
C36 O3 3.490(7) no . 4_454
C36 O6 3.431(8) no . .
C36 O9 3.331(8) no . 3_545
C36 C6 3.596(5) no . 2_564
C36 C7 3.328(6) no . 2_564
Zn1 H1B 3.3026 no . .
Zn1 H8 2.9651 no . .
Zn1 H12A 3.5415 no . .
Zn1 H12B 3.5636 no . .
Zn1 H19 2.9829 no . .
Zn1 H23A 3.3152 no . .
Zn1 H30 2.9878 no . .
Zn1 H34 3.0094 no . .
O1 H5 2.6477 no . .
O1 H7 2.4835 no . .
O2 H16 2.6411 no . .
O2 H18 2.4777 no . .
O3 H27 2.6044 no . .
O3 H29 2.4977 no . .
O4 H8 2.4520 no . .
O4 H19 2.6148 no . .
O4 H30 2.5084 no . .
O4 H35A 2.7220 no . .
O4 H35C 2.7692 no . .
N2 H1A 3.1798 no . .
N2 H1B 2.8999 no . .
N2 H3 3.2401 no . .
N2 H8 2.5856 no . .
N2 H12B 3.5097 no . .
N2 H34 2.9320 no . .
N3 H8 3.4089 no . .
N3 H12A 3.0936 no . .
N3 H12B 3.0818 no . .
N3 H14 3.2434 no . .
N3 H19 2.6048 no . .
N3 H30 3.3361 no . .
N4 H12A 3.4214 no . .
N4 H23A 2.9684 no . .
N4 H23B 3.1750 no . .
N4 H25 3.2472 no . .
N4 H30 2.6206 no . .
C1 H3 2.6687 no . .
C1 H12A 3.0962 no . .
C1 H12B 2.3733 no . .
C1 H23A 2.4450 no . .
C1 H23B 2.8501 no . .
C2 H4 3.2557 no . .
C2 H12B 2.9722 no . .
C3 H1A 2.6093 no . .
C3 H1B 2.9246 no . .
C4 H5 2.6667 no . .
C5 H4 2.6751 no . .
C5 H7 3.2641 no . .
C5 H11A 2.6796 no . .
C5 H11C 2.7605 no . .
C6 H8 3.2747 no . .
C6 H11A 2.5830 no . .
C6 H11B 3.1724 no . .
C6 H11C 2.5912 no . .
C7 H5 3.2741 no . .
C8 H19 3.1414 no . .
C8 H34 2.9788 no . .
C9 H4 3.2938 no . .
C9 H5 3.3096 no . .
C9 H7 3.2607 no . .
C9 H34 3.0878 no . .
C10 H3 3.2605 no . .
C10 H8 3.2951 no . .
C11 H5 2.4979 no . .
C12 H1A 2.5158 no . .
C12 H1B 3.2656 no . .
C12 H14 2.6234 no . .
C12 H23A 3.2577 no . .
C12 H23B 2.5024 no . .
C13 H15 3.2539 no . .
C14 H12A 2.6865 no . .
C14 H12B 2.6818 no . .
C15 H16 2.6898 no . .
C16 H15 2.6898 no . .
C16 H18 3.2597 no . .
C16 H22A 2.7580 no . .
C16 H22C 2.7397 no . .
C17 H19 3.2762 no . .
C17 H22A 2.6290 no . .
C17 H22B 3.2087 no . .
C17 H22C 2.6271 no . .
C18 H16 3.2678 no . .
C19 H8 2.8532 no . .
C19 H30 2.9577 no . .
C20 H8 3.4456 no . .
C20 H15 3.2854 no . .
C20 H16 3.3034 no . .
C20 H18 3.2736 no . .
C20 H30 3.4118 no . .
C21 H14 3.2674 no . .
C21 H19 3.3063 no . .
C22 H16 2.5042 no . .
C23 H1A 2.8339 no . .
C23 H1B 2.4526 no . .
C23 H12A 2.3697 no . .
C23 H12B 3.0698 no . .
C23 H25 2.6798 no . .
C24 H12A 2.9641 no . .
C24 H26 3.2512 no . .
C25 H23A 2.8796 no . .
C25 H23B 2.6581 no . .
C26 H27 2.6929 no . .
C27 H26 2.6943 no . .
C27 H29 3.2402 no . .
C27 H33A 2.5220 no . .
C27 H33B 2.8937 no . .
C28 H30 3.2686 no . .
C28 H33A 2.5137 no . .
C28 H33B 2.7098 no . .
C28 H33C 3.1819 no . .
C29 H27 3.2541 no . .
C30 H19 3.3412 no . .
C30 H35A 3.5155 no . .
C30 H35C 3.3347 no . .
C31 H26 3.2877 no . .
C31 H27 3.3176 no . .
C31 H29 3.2726 no . .
C31 H35C 3.5308 no . .
C32 H25 3.2698 no . .
C32 H30 3.2930 no . .
C33 H27 2.4447 no . .
C34 H8 2.8316 no . .
C34 H35A 2.6638 no . .
C34 H35B 3.1920 no . .
C34 H35C 2.6615 no . .
C34 H36A 2.9712 no . .
C34 H36B 2.4741 no . .
C34 H36C 3.0765 no . .
C35 H34 3.2569 no . .
C35 H36A 2.8241 no . .
C35 H36B 3.3019 no . .
C35 H36C 2.6262 no . .
C36 H34 2.5388 no . .
C36 H35A 3.1536 no . .
C36 H35B 2.4943 no . .
C36 H35C 3.1012 no . .
H1A H3 2.4464 no . .
H1A H12A 3.0308 no . .
H1A H12B 2.1061 no . .
H1A H23A 2.9091 no . .
H1A H23B 2.9141 no . .
H1B H3 2.9879 no . .
H1B H12B 3.2884 no . .
H1B H23A 2.0601 no . .
H1B H23B 2.9446 no . .
H3 H4 2.3228 no . .
H4 H5 2.5189 no . .
H5 H11A 2.1926 no . .
H5 H11B 3.4648 no . .
H5 H11C 2.3764 no . .
H7 H8 2.2936 no . .
H8 H19 2.3043 no . .
H8 H34 2.6725 no . .
H12A H14 2.5988 no . .
H12A H23A 3.2855 no . .
H12A H23B 2.0995 no . .
H12B H14 2.6181 no . .
H12B H23B 2.9910 no . .
H14 H15 2.3101 no . .
H15 H16 2.5429 no . .
H16 H22A 2.3120 no . .
H16 H22B 3.4762 no . .
H16 H22C 2.2788 no . .
H18 H19 2.3201 no . .
H19 H30 2.4200 no . .
H23A H25 2.9207 no . .
H23B H25 2.5191 no . .
H25 H26 2.3106 no . .
H26 H27 2.5443 no . .
H27 H33A 2.0087 no . .
H27 H33B 2.4740 no . .
H27 H33C 3.3912 no . .
H29 H30 2.2959 no . .
H30 H35A 3.2084 no . .
H30 H35C 3.3298 no . .
H34 H35A 3.5638 no . .
H34 H35C 3.5302 no . .
H34 H36A 3.1118 no . .
H34 H36B 2.2317 no . .
H34 H36C 3.2852 no . .
H35A H36A 3.2720 no . .
H35A H36C 3.4555 no . .
H35B H36A 2.6562 no . .
H35B H36B 3.4305 no . .
H35B H36C 2.3675 no . .
H35C H36C 3.0630 no . .
Cl1 H1B 3.0909 no . .
Cl1 H12A 3.4017 no . 2_554
Cl1 H22B 3.0763 no . 3_444
Cl1 H23A 2.7894 no . .
Cl1 H29 3.2794 no . 4_454
Cl2 H11A 3.1735 no . .
Cl2 H12B 3.0897 no . 2_564
Cl2 H16 3.2131 no . 3_454
Cl2 H18 3.4702 no . 4_464
Cl2 H22C 3.1582 no . 3_454
Cl2 H26 2.9733 no . 4_454
Cl2 H27 3.2712 no . 4_454
Cl2 H35B 3.1599 no . 3_455
Cl3 H12A 3.2372 no . 2_554
Cl3 H22B 3.4508 no . 3_444
Cl3 H23A 3.0877 no . .
Cl3 H35C 3.5951 no . .
O1 H14 3.3078 no . 2_564
O1 H15 2.8928 no . 2_564
O1 H25 2.7950 no . 1_565
O1 H36B 3.2561 no . 2_565
O1 H36C 2.9747 no . 2_565
O2 H1A 2.8908 no . 4_555
O2 H1B 3.3800 no . 4_555
O2 H11A 3.5507 no . 4_565
O2 H11B 3.0988 no . 4_565
O2 H23A 3.4325 no . 4_555
O2 H23B 3.0410 no . 4_555
O2 H35A 2.7603 no . 2_565
O2 H35B 3.5019 no . 2_565
O2 H36A 3.5742 no . 2_565
O3 H34 2.7470 no . 4_555
O3 H36B 2.5808 no . 4_555
O4 H22A 3.0019 no . 2_564
O5 H1B 2.6170 no . .
O5 H23A 2.5969 no . .
O5 H29 3.1993 no . 4_454
O5 H34 2.6304 no . .
O5 H36B 3.5781 no . .
O6 H11B 2.8509 no . 2_564
O6 H11C 2.6768 no . 2_564
O6 H12A 3.3804 no . 2_554
O6 H22B 2.6899 no . 3_444
O6 H23B 3.0973 no . 2_554
O6 H25 3.3820 no . 2_554
O6 H29 3.1663 no . 4_454
O6 H36B 3.1610 no . .
O6 H36C 3.0483 no . .
O7 H1B 3.5668 no . .
O7 H12A 2.5124 no . 2_554
O7 H12B 3.4817 no . 2_554
O7 H14 2.9447 no . 2_554
O7 H22B 3.4099 no . 3_444
O7 H22C 3.4984 no . 3_444
O7 H23A 2.5153 no . .
O8 H1B 2.4631 no . .
O8 H18 2.8588 no . 4_454
O8 H19 3.5942 no . 4_454
O8 H22A 3.2757 no . 3_444
O8 H22B 2.4654 no . 3_444
O8 H22C 3.0198 no . 3_444
O8 H23A 2.7956 no . .
O8 H29 2.8279 no . 4_454
O8 H30 3.5928 no . 4_454
O9 H7 2.4790 no . 4_464
O9 H15 3.0329 no . 3_454
O9 H16 2.5213 no . 3_454
O9 H18 3.0231 no . 4_464
O9 H22C 3.1401 no . 3_454
O9 H26 3.0173 no . 4_454
O9 H35B 3.1247 no . 3_455
O9 H36A 2.8353 no . 3_455
O9 H36C 2.9443 no . 3_455
O10 H5 3.0334 no . .
O10 H11A 2.3738 no . .
O10 H26 2.6898 no . 4_454
O10 H27 2.6962 no . 4_454
O10 H35B 2.2869 no . 3_455
O10 H35C 3.5944 no . 3_455
O10 H36C 3.5668 no . 3_455
O11 H1A 2.6527 no . 2_564
O11 H3 2.8800 no . 2_564
O11 H12B 2.4168 no . 2_564
O11 H16 2.9653 no . 3_454
O11 H22C 3.1275 no . 3_454
O11 H26 2.7812 no . 4_454
O11 H27 2.7246 no . 4_454
O11 H33A 3.4179 no . 4_454
O12 H11A 2.9096 no . .
O12 H11B 3.4276 no . .
O12 H12A 3.3990 no . 2_564
O12 H12B 2.6958 no . 2_564
O12 H14 2.9704 no . 2_564
O12 H18 2.8310 no . 4_464
O12 H22C 2.7424 no . 3_454
O13 H12A 3.2984 no . 2_554
O13 H35C 2.6249 no . .
O13 H36C 3.4823 no . .
O14 H4 2.2153 no . 3_545
O14 H5 3.5393 no . 3_545
O14 H35B 3.4893 no . .
O14 H35C 2.4954 no . .
N2 H33A 3.3930 no . 3_455
N3 H33C 3.3553 no . 3_455
N5 H22A 3.3460 no . 2_564
C2 H33A 3.5160 no . 3_455
C3 H33A 3.5522 no . 3_455
C4 H33A 3.4425 no . 3_455
C5 H33B 3.2419 no . 4_454
C6 H15 3.3198 no . 2_564
C6 H33B 3.0336 no . 4_454
C6 H36B 3.1927 no . 2_565
C6 H36C 3.3766 no . 2_565
C7 H15 2.9994 no . 2_564
C7 H16 3.5099 no . 2_564
C7 H33B 3.1001 no . 4_454
C7 H36A 3.0016 no . 2_565
C7 H36B 3.2044 no . 2_565
C7 H36C 3.2206 no . 2_565
C8 H33B 3.3690 no . 4_454
C8 H36A 3.5203 no . 2_565
C9 H33A 3.2224 no . 3_455
C9 H33B 3.5858 no . 4_454
C10 H33A 3.2395 no . 3_455
C10 H33B 3.5255 no . 4_454
C11 H22B 3.1441 no . 4_464
C11 H23B 3.4320 no . 1_565
C11 H25 3.0509 no . 1_565
C11 H35A 3.1023 no . 3_455
C11 H35B 3.3648 no . 3_455
C12 H22C 3.4547 no . 4_454
C13 H33A 3.4871 no . 3_455
C13 H33C 3.5832 no . 3_455
C14 H33B 3.3520 no . 3_455
C14 H33C 3.5454 no . 3_455
C15 H3 3.5130 no . 4_555
C15 H7 3.1412 no . 2_565
C15 H26 3.4570 no . 2_555
C15 H33B 3.2034 no . 3_455
C15 H33C 3.2188 no . 3_455
C16 H1A 2.9696 no . 4_555
C16 H3 3.3594 no . 4_555
C16 H7 3.4824 no . 2_565
C16 H33C 3.3695 no . 3_455
C17 H1A 2.7100 no . 4_555
C17 H1B 3.1956 no . 4_555
C17 H36A 3.2205 no . 2_565
C18 H1A 3.2616 no . 4_555
C18 H1B 3.0599 no . 4_555
C18 H36A 2.9992 no . 2_565
C19 H33C 3.5973 no . 3_455
C19 H36A 3.4550 no . 2_565
C20 H3 3.3305 no . 4_555
C20 H33C 2.9793 no . 3_455
C21 H3 3.0858 no . 4_555
C21 H33B 3.5264 no . 3_455
C21 H33C 2.8746 no . 3_455
C22 H1A 3.3078 no . 4_555
C22 H11B 3.4123 no . 4_565
C22 H11C 3.4861 no . 4_565
C22 H23B 3.2559 no . 4_555
C22 H35A 2.7640 no . 2_565
C23 H11B 3.1646 no . 1_545
C25 H11B 3.2714 no . 1_545
C25 H14 3.5752 no . 2_554
C25 H15 3.5917 no . 2_554
C26 H15 3.4814 no . 2_554
C29 H11C 3.4927 no . 3_545
C33 H34 3.3968 no . 4_555
C33 H36B 3.1857 no . 4_555
C34 H22A 3.2395 no . 2_564
C35 H5 3.3125 no . 3_545
C35 H11A 3.0946 no . 3_545
C35 H11C 3.3206 no . 3_545
C35 H22A 3.3111 no . 2_564
C35 H22B 3.5888 no . 2_564
C36 H7 3.0863 no . 2_564
C36 H33C 3.3151 no . 4_454
H1A O2 2.8908 no . 4_454
H1A O11 2.6527 no . 2_565
H1A C16 2.9696 no . 4_454
H1A C17 2.7100 no . 4_454
H1A C18 3.2616 no . 4_454
H1A C22 3.3078 no . 4_454
H1A H16 3.1772 no . 4_454
H1A H22C 2.7711 no . 4_454
H1B Cl1 3.0909 no . .
H1B O2 3.3800 no . 4_454
H1B O5 2.6170 no . .
H1B O7 3.5668 no . .
H1B O8 2.4631 no . .
H1B C17 3.1956 no . 4_454
H1B C18 3.0599 no . 4_454
H1B H18 3.0760 no . 4_454
H1B H29 3.5906 no . 4_454
H3 O11 2.8800 no . 2_565
H3 C15 3.5130 no . 4_454
H3 C16 3.3594 no . 4_454
H3 C20 3.3305 no . 4_454
H3 C21 3.0858 no . 4_454
H4 O14 2.2153 no . 3_455
H5 O10 3.0334 no . .
H5 O14 3.5393 no . 3_455
H5 C35 3.3125 no . 3_455
H5 H35A 3.3249 no . 3_455
H5 H35B 3.0460 no . 3_455
H5 H35C 3.0181 no . 3_455
H7 O9 2.4790 no . 4_565
H7 C15 3.1412 no . 2_564
H7 C16 3.4824 no . 2_564
H7 C36 3.0863 no . 2_565
H7 H15 2.4020 no . 2_564
H7 H16 2.8098 no . 2_564
H7 H33B 3.4969 no . 4_454
H7 H36A 2.7007 no . 2_565
H7 H36B 3.2435 no . 2_565
H7 H36C 2.8217 no . 2_565
H8 H16 3.5251 no . 2_564
H8 H22A 3.2866 no . 2_564
H11A Cl2 3.1735 no . .
H11A O2 3.5507 no . 4_464
H11A O10 2.3738 no . .
H11A O12 2.9096 no . .
H11A C35 3.0946 no . 3_455
H11A H22B 3.5229 no . 4_464
H11A H35A 2.7854 no . 3_455
H11A H35B 2.6128 no . 3_455
H11A H35C 3.4609 no . 3_455
H11B O2 3.0988 no . 4_464
H11B O6 2.8509 no . 2_565
H11B O12 3.4276 no . .
H11B C22 3.4123 no . 4_464
H11B C23 3.1646 no . 1_565
H11B C25 3.2714 no . 1_565
H11B H14 3.5432 no . 2_564
H11B H22B 2.8016 no . 4_464
H11B H23A 3.1080 no . 1_565
H11B H23B 2.4708 no . 1_565
H11B H25 2.4360 no . 1_565
H11B H35A 3.4015 no . 3_455
H11C O6 2.6768 no . 2_565
H11C C22 3.4861 no . 4_464
H11C C29 3.4927 no . 3_455
H11C C35 3.3206 no . 3_455
H11C H22B 2.6819 no . 4_464
H11C H29 3.0651 no . 3_455
H11C H35A 2.6666 no . 3_455
H11C H35B 3.3080 no . 3_455
H11C H35C 3.5061 no . 3_455
H11C H36B 3.5063 no . 2_565
H12A Cl1 3.4017 no . 2_555
H12A Cl3 3.2372 no . 2_555
H12A O6 3.3804 no . 2_555
H12A O7 2.5124 no . 2_555
H12A O12 3.3990 no . 2_565
H12A O13 3.2984 no . 2_555
H12A H22C 3.1919 no . 4_454
H12B Cl2 3.0897 no . 2_565
H12B O7 3.4817 no . 2_555
H12B O11 2.4168 no . 2_565
H12B O12 2.6958 no . 2_565
H12B H22C 2.9359 no . 4_454
H12B H33A 3.5814 no . 3_455
H14 O1 3.3078 no . 2_565
H14 O7 2.9447 no . 2_555
H14 O12 2.9704 no . 2_565
H14 C25 3.5752 no . 2_555
H14 H11B 3.5432 no . 2_565
H14 H25 3.1488 no . 2_555
H15 O1 2.8928 no . 2_565
H15 O9 3.0329 no . 3_546
H15 C6 3.3198 no . 2_565
H15 C7 2.9994 no . 2_565
H15 C25 3.5917 no . 2_555
H15 C26 3.4814 no . 2_555
H15 H7 2.4020 no . 2_565
H15 H25 3.1251 no . 2_555
H15 H26 2.8543 no . 2_555
H15 H33B 3.4149 no . 3_455
H16 Cl2 3.2131 no . 3_546
H16 O9 2.5213 no . 3_546
H16 O11 2.9653 no . 3_546
H16 C7 3.5099 no . 2_565
H16 H1A 3.1772 no . 4_555
H16 H7 2.8098 no . 2_565
H16 H8 3.5251 no . 2_565
H18 Cl2 3.4702 no . 4_565
H18 O8 2.8588 no . 4_555
H18 O9 3.0231 no . 4_565
H18 O12 2.8310 no . 4_565
H18 H1B 3.0760 no . 4_555
H18 H22A 3.5319 no . 2_564
H18 H22C 3.5488 no . 2_564
H18 H23A 3.5412 no . 4_555
H18 H36A 3.0949 no . 2_565
H19 O8 3.5942 no . 4_555
H19 H22A 2.9483 no . 2_564
H22A O4 3.0019 no . 2_565
H22A O8 3.2757 no . 3_556
H22A N5 3.3460 no . 2_565
H22A C34 3.2395 no . 2_565
H22A C35 3.3111 no . 2_565
H22A H8 3.2866 no . 2_565
H22A H18 3.5319 no . 2_565
H22A H19 2.9483 no . 2_565
H22A H30 3.5145 no . 2_565
H22A H35A 2.5205 no . 2_565
H22B Cl1 3.0763 no . 3_556
H22B Cl3 3.4508 no . 3_556
H22B O6 2.6899 no . 3_556
H22B O7 3.4099 no . 3_556
H22B O8 2.4654 no . 3_556
H22B C11 3.1441 no . 4_565
H22B C35 3.5888 no . 2_565
H22B H11A 3.5229 no . 4_565
H22B H11B 2.8016 no . 4_565
H22B H11C 2.6819 no . 4_565
H22B H23B 3.0053 no . 4_555
H22B H29 3.5339 no . 2_565
H22B H35A 2.6225 no . 2_565
H22C Cl2 3.1582 no . 3_546
H22C O7 3.4984 no . 3_556
H22C O8 3.0198 no . 3_556
H22C O9 3.1401 no . 3_546
H22C O11 3.1275 no . 3_546
H22C O12 2.7424 no . 3_546
H22C C12 3.4547 no . 4_555
H22C H1A 2.7711 no . 4_555
H22C H12A 3.1919 no . 4_555
H22C H12B 2.9359 no . 4_555
H22C H18 3.5488 no . 2_565
H22C H23B 3.1744 no . 4_555
H23A Cl1 2.7894 no . .
H23A Cl3 3.0877 no . .
H23A O2 3.4325 no . 4_454
H23A O5 2.5969 no . .
H23A O7 2.5153 no . .
H23A O8 2.7956 no . .
H23A H11B 3.1080 no . 1_545
H23A H18 3.5412 no . 4_454
H23B O2 3.0410 no . 4_454
H23B O6 3.0973 no . 2_555
H23B C11 3.4320 no . 1_545
H23B C22 3.2559 no . 4_454
H23B H11B 2.4708 no . 1_545
H23B H22B 3.0053 no . 4_454
H23B H22C 3.1744 no . 4_454
H25 O1 2.7950 no . 1_545
H25 O6 3.3820 no . 2_555
H25 C11 3.0509 no . 1_545
H25 H11B 2.4360 no . 1_545
H25 H14 3.1488 no . 2_554
H25 H15 3.1251 no . 2_554
H25 H36C 3.3306 no . 2_555
H26 Cl2 2.9733 no . 4_555
H26 O9 3.0173 no . 4_555
H26 O10 2.6898 no . 4_555
H26 O11 2.7812 no . 4_555
H26 C15 3.4570 no . 2_554
H26 H15 2.8543 no . 2_554
H27 Cl2 3.2712 no . 4_555
H27 O10 2.6962 no . 4_555
H27 O11 2.7246 no . 4_555
H29 Cl1 3.2794 no . 4_555
H29 O5 3.1993 no . 4_555
H29 O6 3.1663 no . 4_555
H29 O8 2.8279 no . 4_555
H29 H1B 3.5906 no . 4_555
H29 H11C 3.0651 no . 3_545
H29 H22B 3.5339 no . 2_564
H29 H34 3.4639 no . 4_555
H29 H36B 3.4754 no . 4_555
H30 O8 3.5928 no . 4_555
H30 H22A 3.5145 no . 2_564
H33A O11 3.4179 no . 4_555
H33A N2 3.3930 no . 3_545
H33A C2 3.5160 no . 3_545
H33A C3 3.5522 no . 3_545
H33A C4 3.4425 no . 3_545
H33A C9 3.2224 no . 3_545
H33A C10 3.2395 no . 3_545
H33A C13 3.4871 no . 3_545
H33A H12B 3.5814 no . 3_545
H33B C5 3.2419 no . 4_555
H33B C6 3.0336 no . 4_555
H33B C7 3.1001 no . 4_555
H33B C8 3.3690 no . 4_555
H33B C9 3.5858 no . 4_555
H33B C10 3.5255 no . 4_555
H33B C14 3.3520 no . 3_545
H33B C15 3.2034 no . 3_545
H33B C21 3.5264 no . 3_545
H33B H7 3.4969 no . 4_555
H33B H15 3.4149 no . 3_545
H33B H34 3.5728 no . 4_555
H33C N3 3.3553 no . 3_545
H33C C13 3.5832 no . 3_545
H33C C14 3.5454 no . 3_545
H33C C15 3.2188 no . 3_545
H33C C16 3.3695 no . 3_545
H33C C19 3.5973 no . 3_545
H33C C20 2.9793 no . 3_545
H33C C21 2.8746 no . 3_545
H33C C36 3.3151 no . 4_555
H33C H34 3.2079 no . 4_555
H33C H36A 3.0544 no . 4_555
H33C H36B 2.7821 no . 4_555
H34 O3 2.7470 no . 4_454
H34 O5 2.6304 no . .
H34 C33 3.3968 no . 4_454
H34 H29 3.4639 no . 4_454
H34 H33B 3.5728 no . 4_454
H34 H33C 3.2079 no . 4_454
H35A O2 2.7603 no . 2_564
H35A C11 3.1023 no . 3_545
H35A C22 2.7640 no . 2_564
H35A H5 3.3249 no . 3_545
H35A H11A 2.7854 no . 3_545
H35A H11B 3.4015 no . 3_545
H35A H11C 2.6666 no . 3_545
H35A H22A 2.5205 no . 2_564
H35A H22B 2.6225 no . 2_564
H35B Cl2 3.1599 no . 3_545
H35B O2 3.5019 no . 2_564
H35B O9 3.1247 no . 3_545
H35B O10 2.2869 no . 3_545
H35B O14 3.4893 no . .
H35B C11 3.3648 no . 3_545
H35B H5 3.0460 no . 3_545
H35B H11A 2.6128 no . 3_545
H35B H11C 3.3080 no . 3_545
H35C Cl3 3.5951 no . .
H35C O10 3.5944 no . 3_545
H35C O13 2.6249 no . .
H35C O14 2.4954 no . .
H35C H5 3.0181 no . 3_545
H35C H11A 3.4609 no . 3_545
H35C H11C 3.5061 no . 3_545
H36A O2 3.5742 no . 2_564
H36A O9 2.8353 no . 3_545
H36A C7 3.0016 no . 2_564
H36A C8 3.5203 no . 2_564
H36A C17 3.2205 no . 2_564
H36A C18 2.9992 no . 2_564
H36A C19 3.4550 no . 2_564
H36A H7 2.7007 no . 2_564
H36A H18 3.0949 no . 2_564
H36A H33C 3.0544 no . 4_454
H36B O1 3.2561 no . 2_564
H36B O3 2.5808 no . 4_454
H36B O5 3.5781 no . .
H36B O6 3.1610 no . .
H36B C6 3.1927 no . 2_564
H36B C7 3.2044 no . 2_564
H36B C33 3.1857 no . 4_454
H36B H7 3.2435 no . 2_564
H36B H11C 3.5063 no . 2_564
H36B H29 3.4754 no . 4_454
H36B H33C 2.7821 no . 4_454
H36C O1 2.9747 no . 2_564
H36C O6 3.0483 no . .
H36C O9 2.9443 no . 3_545
H36C O10 3.5668 no . 3_545
H36C O13 3.4823 no . .
H36C C6 3.3766 no . 2_564
H36C C7 3.2206 no . 2_564
H36C H7 2.8217 no . 2_564
H36C H25 3.3306 no . 2_554

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

#==============================================================================
# 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_8-MeOBQPA-Zn(ClO4)2-150119
_database_code_depnum_ccdc_archive 'CCDC 1046752'
_audit_update_record             
;
2015-02-02 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C29 H31 Cl2 N4 O11.5 Zn'
_chemical_formula_moiety         'C29 H31 Cl2 N4 O11.5 Zn'
_chemical_formula_weight         755.87
_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_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.5269(17)
_cell_length_b                   14.684(2)
_cell_length_c                   20.826(3)
_cell_angle_alpha                72.888(7)
_cell_angle_beta                 69.124(7)
_cell_angle_gamma                64.913(6)
_cell_volume                     3195.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8196
_cell_measurement_theta_min      3.00
_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          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556.00
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.904

#==============================================================================
# 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            25181
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_full        27.490
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             13957
_reflns_number_gt                10413
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1166
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13957
_refine_ls_number_parameters     904
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0511P)²+2.8264P] 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         1.17
_refine_diff_density_min         -0.75
_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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.71345(3) 0.35267(3) 0.192932(19) 0.02695(10) Uani 1 2 d . . .
Zn2 Zn 1.11254(3) 0.78553(3) 0.31679(2) 0.02920(10) Uani 1 2 d . . .
Cl1 Cl 0.98666(8) 0.21643(7) 0.37437(4) 0.03501(19) Uani 1 2 d . . .
Cl2 Cl 0.80452(8) 0.42480(7) -0.12350(4) 0.03519(19) Uani 1 2 d . . .
Cl3 Cl 0.52195(10) 0.20122(8) 0.53454(5) 0.0471(2) Uani 1 2 d . . .
Cl4 Cl 0.61711(8) 0.08252(8) 0.04699(5) 0.0434(2) Uani 1 2 d . . .
O1 O 0.6542(2) 0.45072(18) 0.29091(12) 0.0359(5) Uani 1 2 d . . .
O2 O 0.9205(2) 0.38576(19) 0.17844(13) 0.0375(6) Uani 1 2 d . . .
O3 O 0.8028(2) 0.24519(17) 0.26587(12) 0.0324(5) Uani 1 2 d . . .
O4 O 1.0005(2) 0.85071(19) 0.22046(12) 0.0395(6) Uani 1 2 d . . .
O5 O 0.9952(2) 0.64466(18) 0.34935(13) 0.0365(5) Uani 1 2 d . . .
O6 O 1.2148(2) 0.68263(18) 0.24900(12) 0.0346(5) Uani 1 2 d . . .
O7 O 1.1077(2) 0.16905(19) 0.38412(13) 0.0386(6) Uani 1 2 d . . .
O8 O 0.9179(2) 0.1500(2) 0.40992(14) 0.0450(6) Uani 1 2 d . . .
O9 O 0.9248(3) 0.3100(2) 0.40135(17) 0.0538(7) Uani 1 2 d . . .
O10 O 0.9969(3) 0.2350(3) 0.30133(14) 0.0694(10) Uani 1 2 d . . .
O11 O 0.8613(3) 0.4205(3) -0.19687(13) 0.0546(8) Uani 1 2 d . . .
O12 O 0.7541(2) 0.52865(19) -0.11314(14) 0.0444(6) Uani 1 2 d . . .
O13 O 0.7085(3) 0.3838(2) -0.09999(14) 0.0454(6) Uani 1 2 d . . .
O14 O 0.8949(3) 0.3665(2) -0.08587(15) 0.0533(7) Uani 1 2 d . . .
O15 O 0.5910(3) 0.1177(2) 0.57674(17) 0.0630(9) Uani 1 2 d . . .
O16 O 0.5278(6) 0.2927(3) 0.5345(4) 0.118(2) Uani 0.8 2 d . . .
O17 O 0.3927(5) 0.2439(5) 0.5788(3) 0.126(2) Uani 0.8 2 d . . .
O18 O 0.4706(7) 0.1725(5) 0.5021(4) 0.143(3) Uani 0.8 2 d . . .
O19 O 0.6125(8) 0.2092(7) 0.4666(3) 0.125(3) Uani 0.6 2 d . . .
O20 O 0.5421(3) 0.1457(3) 0.0984(2) 0.0779(12) Uani 1 2 d . . .
O21 O 0.7098(8) 0.1064(7) -0.0023(6) 0.146(4) Uani 0.7 2 d . . .
O22 O 0.5346(6) 0.0738(8) 0.0178(3) 0.105(2) Uani 0.7 2 d . . .
O23 O 0.6601(9) -0.0201(7) 0.0829(4) 0.143(4) Uani 0.7 2 d . . .
O24 O 0.7377(9) 0.0510(8) 0.0575(6) 0.047(3) Uani 0.3 2 d . . .
O25 O 0.6193(17) 0.1502(12) -0.0171(6) 0.101(6) Uani 0.3 2 d . . .
O26 O 0.5990(14) -0.0026(11) 0.0529(9) 0.080(5) Uani 0.3 2 d . . .
O27 O 1.9296(13) 0.5012(18) 0.0056(11) 0.216(11) Uani 0.5 2 d . . .
O28 O 2.0 0.5 0.0 0.52(3) Uani 1 1 d . . .
N1 N 0.6420(2) 0.3639(2) 0.10701(14) 0.0287(6) Uani 1 2 d . . .
N2 N 0.6547(2) 0.5072(2) 0.15811(14) 0.0278(6) Uani 1 2 d . . .
N3 N 0.8708(2) 0.2806(2) 0.11404(14) 0.0304(6) Uani 1 2 d . . .
N4 N 0.5597(3) 0.3072(2) 0.24607(15) 0.0323(6) Uani 1 2 d . . .
N5 N 1.1250(2) 0.8466(2) 0.39691(14) 0.0295(6) Uani 1 2 d . . .
N6 N 0.9335(3) 0.8742(2) 0.35228(14) 0.0293(6) Uani 1 2 d . . .
N7 N 1.1568(2) 0.6562(2) 0.40061(14) 0.0296(6) Uani 1 2 d . . .
N8 N 1.2217(3) 0.8759(2) 0.25701(15) 0.0349(6) Uani 1 2 d . . .
C1 C 0.6625(3) 0.4530(3) 0.05699(17) 0.0322(7) Uani 1 2 d . . .
C2 C 0.6444(3) 0.5350(3) 0.09320(17) 0.0309(7) Uani 1 2 d . . .
C3 C 0.6230(4) 0.6360(3) 0.05855(19) 0.0394(8) Uani 1 2 d . . .
C4 C 0.6152(4) 0.7078(3) 0.0905(2) 0.0440(9) Uani 1 2 d . . .
C5 C 0.6115(4) 0.7531(3) 0.1975(2) 0.0481(10) Uani 1 2 d . . .
C6 C 0.6097(4) 0.7234(3) 0.2663(2) 0.0500(10) Uani 1 2 d . . .
C7 C 0.6207(3) 0.6232(3) 0.3008(2) 0.0408(9) Uani 1 2 d . . .
C8 C 0.6381(3) 0.5517(3) 0.26423(18) 0.0322(7) Uani 1 2 d . . .
C9 C 0.6399(3) 0.5797(2) 0.19270(17) 0.0293(7) Uani 1 2 d . . .
C10 C 0.6237(3) 0.6815(3) 0.1595(2) 0.0370(8) Uani 1 2 d . . .
C11 C 0.6535(4) 0.4180(3) 0.36311(19) 0.0465(10) Uani 1 2 d . . .
C12 C 0.7136(3) 0.2684(3) 0.07961(19) 0.0336(7) Uani 1 2 d . . .
C13 C 0.8464(3) 0.2357(3) 0.07723(17) 0.0317(7) Uani 1 2 d . . .
C14 C 0.9367(3) 0.1612(3) 0.03797(19) 0.0399(8) Uani 1 2 d . . .
C15 C 1.0558(4) 0.1359(3) 0.0349(2) 0.0438(9) Uani 1 2 d . . .
C16 C 1.2099(3) 0.1686(3) 0.0650(2) 0.0442(9) Uani 1 2 d . . .
C17 C 1.2340(3) 0.2221(3) 0.0977(2) 0.0450(9) Uani 1 2 d . . .
C18 C 1.1394(3) 0.2951(3) 0.1366(2) 0.0402(8) Uani 1 2 d . . .
C19 C 1.0190(3) 0.3142(3) 0.14287(19) 0.0348(8) Uani 1 2 d . . .
C20 C 0.9910(3) 0.2592(3) 0.10965(18) 0.0318(7) Uani 1 2 d . . .
C21 C 1.0872(3) 0.1860(3) 0.07014(18) 0.0364(8) Uani 1 2 d . . .
C22 C 0.9484(4) 0.4547(3) 0.2014(3) 0.0545(11) Uani 1 2 d . . .
C23 C 0.5115(3) 0.3782(3) 0.13447(18) 0.0343(8) Uani 1 2 d . . .
C24 C 0.4850(3) 0.3226(3) 0.20814(18) 0.0335(7) Uani 1 2 d . . .
C25 C 0.3836(3) 0.2929(3) 0.2361(2) 0.0434(9) Uani 1 2 d . . .
C26 C 0.3572(4) 0.2493(3) 0.3052(2) 0.0510(10) Uani 1 2 d . . .
C27 C 0.4332(4) 0.2340(3) 0.3449(2) 0.0454(9) Uani 1 2 d . . .
C28 C 0.5331(3) 0.2636(3) 0.31365(19) 0.0395(8) Uani 1 2 d . . .
C29 C 0.8417(4) 0.1374(3) 0.2677(2) 0.0428(9) Uani 1 2 d . . .
C30 C 1.2275(3) 0.7697(3) 0.42389(18) 0.0318(7) Uani 1 2 d . . .
C31 C 1.2271(3) 0.6643(3) 0.43175(17) 0.0301(7) Uani 1 2 d . . .
C32 C 1.2993(3) 0.5806(3) 0.47061(18) 0.0351(8) Uani 1 2 d . . .
C33 C 1.2939(3) 0.4864(3) 0.47931(18) 0.0375(8) Uani 1 2 d . . .
C34 C 1.1974(4) 0.3818(3) 0.4625(2) 0.0413(9) Uani 1 2 d . . .
C35 C 1.1168(4) 0.3771(3) 0.4351(2) 0.0446(9) Uani 1 2 d . . .
C36 C 1.0480(3) 0.4635(3) 0.3959(2) 0.0396(8) Uani 1 2 d . . .
C37 C 1.0607(3) 0.5562(3) 0.38419(18) 0.0328(7) Uani 1 2 d . . .
C38 C 1.1456(3) 0.5632(2) 0.41126(17) 0.0308(7) Uani 1 2 d . . .
C39 C 1.2132(3) 0.4757(3) 0.45103(18) 0.0343(8) Uani 1 2 d . . .
C40 C 0.8983(3) 0.6416(3) 0.3291(2) 0.0420(9) Uani 1 2 d . . .
C41 C 1.0060(3) 0.8619(3) 0.44909(17) 0.0323(7) Uani 1 2 d . . .
C42 C 0.9038(3) 0.8943(2) 0.41578(17) 0.0314(7) Uani 1 2 d . . .
C43 C 0.7819(3) 0.9417(3) 0.45173(19) 0.0392(8) Uani 1 2 d . . .
C44 C 0.6911(3) 0.9665(3) 0.4215(2) 0.0409(9) Uani 1 2 d . . .
C45 C 0.6295(3) 0.9803(3) 0.3173(2) 0.0454(9) Uani 1 2 d . . .
C46 C 0.6650(4) 0.9705(3) 0.2491(2) 0.0492(10) Uani 1 2 d . . .
C47 C 0.7888(4) 0.9279(3) 0.2140(2) 0.0432(9) Uani 1 2 d . . .
C48 C 0.8769(3) 0.8942(3) 0.24885(19) 0.0348(8) Uani 1 2 d . . .
C49 C 0.8428(3) 0.9050(2) 0.31956(18) 0.0314(7) Uani 1 2 d . . .
C50 C 0.7188(3) 0.9495(3) 0.3537(2) 0.0371(8) Uani 1 2 d . . .
C51 C 1.0398(4) 0.8480(3) 0.14670(19) 0.0493(10) Uani 1 2 d . . .
C52 C 1.1455(3) 0.9431(3) 0.36463(18) 0.0340(7) Uani 1 2 d . . .
C53 C 1.2259(3) 0.9384(3) 0.29137(18) 0.0334(7) Uani 1 2 d . . .
C54 C 1.2957(3) 0.9994(3) 0.2599(2) 0.0417(9) Uani 1 2 d . . .
C55 C 1.3613(4) 0.9989(3) 0.1913(2) 0.0490(10) Uani 1 2 d . . .
C56 C 1.3549(4) 0.9370(3) 0.1552(2) 0.0477(10) Uani 1 2 d . . .
C57 C 1.2853(4) 0.8763(3) 0.18955(19) 0.0419(9) Uani 1 2 d . . .
C58 C 1.3389(3) 0.6182(3) 0.2474(2) 0.0476(10) Uani 1 2 d . . .
H1A H 0.60519 0.48047 0.02746 0.0386 Uiso 1 2 calc R . .
H1B H 0.74689 0.43167 0.02622 0.0386 Uiso 1 2 calc R . .
H3 H 0.61406 0.65423 0.01254 0.0473 Uiso 1 2 calc R . .
H4 H 0.6039 0.77565 0.06632 0.0529 Uiso 1 2 calc R . .
H5 H 0.60469 0.82103 0.17512 0.0577 Uiso 1 2 calc R . .
H6 H 0.60072 0.77168 0.29155 0.0599 Uiso 1 2 calc R . .
H7 H 0.61619 0.60498 0.34911 0.0489 Uiso 1 2 calc R . .
H11A H 0.57404 0.45587 0.39186 0.0558 Uiso 1 2 calc R . .
H11B H 0.71834 0.43084 0.3707 0.0558 Uiso 1 2 calc R . .
H11C H 0.66755 0.34481 0.37605 0.0558 Uiso 1 2 calc R . .
H12A H 0.70629 0.27768 0.0321 0.0403 Uiso 1 2 calc R . .
H12B H 0.68118 0.21459 0.10965 0.0403 Uiso 1 2 calc R . .
H14 H 0.91488 0.1288 0.01382 0.0478 Uiso 1 2 calc R . .
H15 H 1.11794 0.0846 0.00915 0.0526 Uiso 1 2 calc R . .
H16 H 1.27518 0.11946 0.03861 0.0530 Uiso 1 2 calc R . .
H17 H 1.31647 0.20991 0.09421 0.0540 Uiso 1 2 calc R . .
H18 H 1.15848 0.33182 0.15902 0.0483 Uiso 1 2 calc R . .
H22A H 0.99646 0.48877 0.16134 0.0654 Uiso 1 2 calc R . .
H22B H 0.99566 0.41624 0.23572 0.0654 Uiso 1 2 calc R . .
H22C H 0.87216 0.50587 0.22274 0.0654 Uiso 1 2 calc R . .
H23A H 0.48795 0.35222 0.10476 0.0412 Uiso 1 2 calc R . .
H23B H 0.46227 0.45183 0.13318 0.0412 Uiso 1 2 calc R . .
H25 H 0.33343 0.30254 0.20775 0.0520 Uiso 1 2 calc R . .
H26 H 0.28727 0.22999 0.32552 0.0612 Uiso 1 2 calc R . .
H27 H 0.41677 0.20369 0.39271 0.0545 Uiso 1 2 calc R . .
H28 H 0.58563 0.25282 0.34083 0.0474 Uiso 1 2 calc R . .
H29A H 0.78392 0.12392 0.25349 0.0514 Uiso 1 2 calc R . .
H29B H 0.8443 0.10122 0.31519 0.0514 Uiso 1 2 calc R . .
H29C H 0.92337 0.11375 0.23572 0.0514 Uiso 1 2 calc R . .
H30A H 1.22039 0.7823 0.46966 0.0381 Uiso 1 2 calc R . .
H30B H 1.30559 0.77479 0.39145 0.0381 Uiso 1 2 calc R . .
H32 H 1.35105 0.5893 0.49054 0.0422 Uiso 1 2 calc R . .
H33 H 1.34389 0.42862 0.50415 0.0450 Uiso 1 2 calc R . .
H34 H 1.2427 0.32276 0.48896 0.0495 Uiso 1 2 calc R . .
H35 H 1.10651 0.31391 0.44262 0.0536 Uiso 1 2 calc R . .
H36 H 0.99241 0.45774 0.37731 0.0475 Uiso 1 2 calc R . .
H40A H 0.85387 0.71018 0.30758 0.0504 Uiso 1 2 calc R . .
H40B H 0.84195 0.61774 0.37032 0.0504 Uiso 1 2 calc R . .
H40C H 0.93323 0.59494 0.29548 0.0504 Uiso 1 2 calc R . .
H41A H 0.98961 0.91465 0.47546 0.0388 Uiso 1 2 calc R . .
H41B H 1.00876 0.79752 0.48249 0.0388 Uiso 1 2 calc R . .
H43 H 0.76299 0.95634 0.49686 0.0471 Uiso 1 2 calc R . .
H44 H 0.60818 0.99558 0.44652 0.0491 Uiso 1 2 calc R . .
H45 H 0.5451 1.00784 0.34037 0.0544 Uiso 1 2 calc R . .
H46 H 0.60458 0.99298 0.22477 0.0591 Uiso 1 2 calc R . .
H47 H 0.81159 0.92238 0.16623 0.0518 Uiso 1 2 calc R . .
H51A H 0.99985 0.81087 0.13686 0.0591 Uiso 1 2 calc R . .
H51B H 1.12877 0.81342 0.13244 0.0591 Uiso 1 2 calc R . .
H51C H 1.01758 0.91783 0.12074 0.0591 Uiso 1 2 calc R . .
H52A H 1.18457 0.95731 0.3925 0.0408 Uiso 1 2 calc R . .
H52B H 1.06599 0.99947 0.36416 0.0408 Uiso 1 2 calc R . .
H54 H 1.29829 1.04165 0.28577 0.0500 Uiso 1 2 calc R . .
H55 H 1.41002 1.04021 0.16909 0.0587 Uiso 1 2 calc R . .
H56 H 1.39778 0.93612 0.10733 0.0573 Uiso 1 2 calc R . .
H57 H 1.28208 0.83313 0.16461 0.0503 Uiso 1 2 calc R . .
H58A H 1.3413 0.55116 0.27544 0.0571 Uiso 1 2 calc R . .
H58B H 1.37433 0.64901 0.26643 0.0571 Uiso 1 2 calc R . .
H58C H 1.38619 0.61025 0.19911 0.0571 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 O3 2.087(2) yes . .
Zn1 N1 2.207(4) yes . .
Zn1 N2 2.052(3) yes . .
Zn1 N3 2.157(2) yes . .
Zn1 N4 2.126(3) yes . .
Zn2 O6 2.060(3) yes . .
Zn2 N5 2.190(4) yes . .
Zn2 N6 2.045(2) yes . .
Zn2 N7 2.193(2) yes . .
Zn2 N8 2.130(3) yes . .
Cl1 O7 1.437(3) yes . .
Cl1 O8 1.440(3) yes . .
Cl1 O9 1.430(3) yes . .
Cl1 O10 1.432(3) yes . .
Cl2 O11 1.445(3) yes . .
Cl2 O12 1.432(3) yes . .
Cl2 O13 1.440(4) yes . .
Cl2 O14 1.430(3) yes . .
Cl3 O15 1.426(3) yes . .
Cl3 O16 1.375(7) yes . .
Cl3 O17 1.510(5) yes . .
Cl3 O18 1.324(11) yes . .
Cl3 O19 1.474(7) yes . .
Cl4 O20 1.421(4) yes . .
Cl4 O21 1.345(9) yes . .
Cl4 O22 1.436(10) yes . .
Cl4 O23 1.434(8) yes . .
Cl4 O24 1.458(13) yes . .
Cl4 O25 1.409(12) yes . .
Cl4 O26 1.326(19) yes . .
O1 C8 1.375(4) yes . .
O1 C11 1.436(5) yes . .
O2 C19 1.373(4) yes . .
O2 C22 1.442(7) yes . .
O3 C29 1.437(4) yes . .
O4 C48 1.373(4) yes . .
O4 C51 1.444(5) yes . .
O5 C37 1.361(4) yes . .
O5 C40 1.441(6) yes . .
O6 C58 1.431(4) yes . .
O21 O24 1.344(16) yes . .
O21 O25 1.14(2) yes . .
O22 O25 1.70(2) yes . .
O22 O26 1.272(17) yes . .
O23 O24 1.577(18) yes . .
O23 O26 1.06(2) yes . .
O27 O27 1.68(3) yes . 2_965
O27 O28 0.840(19) yes . .
N1 C1 1.467(4) yes . .
N1 C12 1.462(5) yes . .
N1 C23 1.469(4) yes . .
N2 C2 1.329(5) yes . .
N2 C9 1.369(5) yes . .
N3 C13 1.323(6) yes . .
N3 C20 1.375(5) yes . .
N4 C24 1.339(6) yes . .
N4 C28 1.348(4) yes . .
N5 C30 1.466(4) yes . .
N5 C41 1.469(4) yes . .
N5 C52 1.467(5) yes . .
N6 C42 1.326(5) yes . .
N6 C49 1.376(5) yes . .
N7 C31 1.323(6) yes . .
N7 C38 1.377(5) yes . .
N8 C53 1.345(6) yes . .
N8 C57 1.345(4) yes . .
C1 C2 1.501(6) yes . .
C2 C3 1.400(5) yes . .
C3 C4 1.358(7) yes . .
C4 C10 1.405(6) yes . .
C5 C6 1.364(7) yes . .
C5 C10 1.420(7) yes . .
C6 C7 1.406(6) yes . .
C7 C8 1.373(7) yes . .
C8 C9 1.419(5) yes . .
C9 C10 1.411(5) yes . .
C12 C13 1.509(5) yes . .
C13 C14 1.402(5) yes . .
C14 C15 1.358(6) yes . .
C15 C21 1.416(7) yes . .
C16 C17 1.356(8) yes . .
C16 C21 1.415(6) yes . .
C17 C18 1.400(5) yes . .
C18 C19 1.375(6) yes . .
C19 C20 1.413(7) yes . .
C20 C21 1.414(4) yes . .
C23 C24 1.503(5) yes . .
C24 C25 1.392(6) yes . .
C25 C26 1.375(6) yes . .
C26 C27 1.382(8) yes . .
C27 C28 1.377(6) yes . .
C30 C31 1.511(6) yes . .
C31 C32 1.406(4) yes . .
C32 C33 1.368(6) yes . .
C33 C39 1.417(7) yes . .
C34 C35 1.357(8) yes . .
C34 C39 1.415(6) yes . .
C35 C36 1.409(5) yes . .
C36 C37 1.378(6) yes . .
C37 C38 1.420(7) yes . .
C38 C39 1.415(4) yes . .
C41 C42 1.507(6) yes . .
C42 C43 1.402(4) yes . .
C43 C44 1.360(7) yes . .
C44 C50 1.399(6) yes . .
C45 C46 1.360(7) yes . .
C45 C50 1.416(7) yes . .
C46 C47 1.404(5) yes . .
C47 C48 1.374(7) yes . .
C48 C49 1.417(5) yes . .
C49 C50 1.404(4) yes . .
C52 C53 1.502(5) yes . .
C53 C54 1.381(6) yes . .
C54 C55 1.372(5) yes . .
C55 C56 1.380(8) yes . .
C56 C57 1.380(7) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.990 no . .
C52 H52B 0.990 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O3 Zn1 N1 141.36(11) yes . . .
O3 Zn1 N2 139.86(14) yes . . .
O3 Zn1 N3 86.67(9) yes . . .
O3 Zn1 N4 88.23(11) yes . . .
N1 Zn1 N2 78.67(13) yes . . .
N1 Zn1 N3 74.32(11) yes . . .
N1 Zn1 N4 77.30(12) yes . . .
N2 Zn1 N3 108.23(10) yes . . .
N2 Zn1 N4 109.50(10) yes . . .
N3 Zn1 N4 126.35(14) yes . . .
O6 Zn2 N5 141.99(10) yes . . .
O6 Zn2 N6 138.31(14) yes . . .
O6 Zn2 N7 86.70(10) yes . . .
O6 Zn2 N8 88.75(11) yes . . .
N5 Zn2 N6 79.36(13) yes . . .
N5 Zn2 N7 73.84(12) yes . . .
N5 Zn2 N8 77.62(12) yes . . .
N6 Zn2 N7 106.96(9) yes . . .
N6 Zn2 N8 111.55(11) yes . . .
N7 Zn2 N8 125.98(12) yes . . .
O7 Cl1 O8 110.43(16) yes . . .
O7 Cl1 O9 109.6(2) yes . . .
O7 Cl1 O10 108.47(17) yes . . .
O8 Cl1 O9 109.16(16) yes . . .
O8 Cl1 O10 108.6(3) yes . . .
O9 Cl1 O10 110.5(2) yes . . .
O11 Cl2 O12 109.45(18) yes . . .
O11 Cl2 O13 108.9(2) yes . . .
O11 Cl2 O14 109.06(17) yes . . .
O12 Cl2 O13 109.60(17) yes . . .
O12 Cl2 O14 109.4(2) yes . . .
O13 Cl2 O14 110.38(18) yes . . .
O15 Cl3 O16 112.8(4) yes . . .
O15 Cl3 O17 108.4(2) yes . . .
O15 Cl3 O18 112.7(3) yes . . .
O15 Cl3 O19 103.6(3) yes . . .
O16 Cl3 O17 84.2(4) yes . . .
O16 Cl3 O18 134.4(4) yes . . .
O16 Cl3 O19 81.6(5) yes . . .
O17 Cl3 O18 83.9(4) yes . . .
O17 Cl3 O19 147.9(4) yes . . .
O18 Cl3 O19 85.7(6) yes . . .
O20 Cl4 O21 119.1(5) yes . . .
O20 Cl4 O22 105.7(3) yes . . .
O20 Cl4 O23 107.3(3) yes . . .
O20 Cl4 O24 101.6(5) yes . . .
O20 Cl4 O25 104.8(6) yes . . .
O20 Cl4 O26 118.3(7) yes . . .
O21 Cl4 O22 112.4(6) yes . . .
O21 Cl4 O23 110.9(5) yes . . .
O21 Cl4 O24 57.1(6) yes . . .
O21 Cl4 O25 49.0(9) yes . . .
O21 Cl4 O26 122.3(8) yes . . .
O22 Cl4 O23 99.4(7) yes . . .
O22 Cl4 O24 152.0(6) yes . . .
O22 Cl4 O25 73.4(11) yes . . .
O22 Cl4 O26 54.7(9) yes . . .
O23 Cl4 O24 66.1(7) yes . . .
O23 Cl4 O25 147.8(7) yes . . .
O23 Cl4 O26 44.9(10) yes . . .
O24 Cl4 O25 105.5(10) yes . . .
O24 Cl4 O26 106.3(8) yes . . .
O25 Cl4 O26 118.4(12) yes . . .
C8 O1 C11 116.6(3) yes . . .
C19 O2 C22 115.9(3) yes . . .
Zn1 O3 C29 121.7(3) yes . . .
C48 O4 C51 116.4(3) yes . . .
C37 O5 C40 116.5(3) yes . . .
Zn2 O6 C58 122.2(3) yes . . .
Cl4 O21 O24 65.7(7) yes . . .
Cl4 O21 O25 68.4(9) yes . . .
O24 O21 O25 133.0(11) yes . . .
Cl4 O22 O25 52.6(7) yes . . .
Cl4 O22 O26 58.3(10) yes . . .
O25 O22 O26 103.5(12) yes . . .
Cl4 O23 O24 57.7(5) yes . . .
Cl4 O23 O26 62.1(10) yes . . .
O24 O23 O26 114.1(11) yes . . .
Cl4 O24 O21 57.2(6) yes . . .
Cl4 O24 O23 56.2(6) yes . . .
O21 O24 O23 103.0(11) yes . . .
Cl4 O25 O21 62.6(8) yes . . .
Cl4 O25 O22 54.0(7) yes . . .
O21 O25 O22 107.1(11) yes . . .
Cl4 O26 O22 67.1(9) yes . . .
Cl4 O26 O23 73.0(14) yes . . .
O22 O26 O23 140(2) yes . . .
O27 O27 O28 0.0(16) yes 2_965 . .
O27 O28 O27 180(3) yes . . 2_965
Zn1 N1 C1 104.4(3) yes . . .
Zn1 N1 C12 106.3(2) yes . . .
Zn1 N1 C23 109.0(2) yes . . .
C1 N1 C12 113.0(2) yes . . .
C1 N1 C23 112.1(2) yes . . .
C12 N1 C23 111.5(3) yes . . .
Zn1 N2 C2 114.9(3) yes . . .
Zn1 N2 C9 125.5(2) yes . . .
C2 N2 C9 119.1(3) yes . . .
Zn1 N3 C13 113.5(2) yes . . .
Zn1 N3 C20 126.1(3) yes . . .
C13 N3 C20 118.8(3) yes . . .
Zn1 N4 C24 116.2(2) yes . . .
Zn1 N4 C28 125.4(3) yes . . .
C24 N4 C28 118.3(4) yes . . .
Zn2 N5 C30 106.8(2) yes . . .
Zn2 N5 C41 104.4(3) yes . . .
Zn2 N5 C52 108.4(2) yes . . .
C30 N5 C41 113.1(2) yes . . .
C30 N5 C52 111.7(3) yes . . .
C41 N5 C52 111.8(2) yes . . .
Zn2 N6 C42 114.5(2) yes . . .
Zn2 N6 C49 126.1(2) yes . . .
C42 N6 C49 119.0(3) yes . . .
Zn2 N7 C31 112.0(2) yes . . .
Zn2 N7 C38 127.2(3) yes . . .
C31 N7 C38 118.7(3) yes . . .
Zn2 N8 C53 115.4(2) yes . . .
Zn2 N8 C57 126.6(3) yes . . .
C53 N8 C57 118.0(4) yes . . .
N1 C1 C2 111.6(3) yes . . .
N2 C2 C1 117.4(3) yes . . .
N2 C2 C3 121.6(4) yes . . .
C1 C2 C3 121.0(3) yes . . .
C2 C3 C4 120.2(4) yes . . .
C3 C4 C10 119.8(3) yes . . .
C6 C5 C10 119.5(4) yes . . .
C5 C6 C7 121.7(5) yes . . .
C6 C7 C8 119.7(4) yes . . .
O1 C8 C7 125.6(3) yes . . .
O1 C8 C9 114.1(4) yes . . .
C7 C8 C9 120.3(3) yes . . .
N2 C9 C8 118.9(3) yes . . .
N2 C9 C10 121.8(3) yes . . .
C8 C9 C10 119.3(4) yes . . .
C4 C10 C5 123.2(3) yes . . .
C4 C10 C9 117.3(4) yes . . .
C5 C10 C9 119.4(4) yes . . .
N1 C12 C13 110.3(4) yes . . .
N3 C13 C12 116.4(3) yes . . .
N3 C13 C14 123.1(4) yes . . .
C12 C13 C14 120.4(4) yes . . .
C13 C14 C15 119.1(5) yes . . .
C14 C15 C21 119.8(3) yes . . .
C17 C16 C21 119.8(3) yes . . .
C16 C17 C18 121.2(4) yes . . .
C17 C18 C19 120.7(5) yes . . .
O2 C19 C18 124.9(4) yes . . .
O2 C19 C20 115.7(3) yes . . .
C18 C19 C20 119.5(3) yes . . .
N3 C20 C19 119.4(3) yes . . .
N3 C20 C21 121.2(4) yes . . .
C19 C20 C21 119.4(4) yes . . .
C15 C21 C16 122.7(3) yes . . .
C15 C21 C20 117.8(4) yes . . .
C16 C21 C20 119.5(4) yes . . .
N1 C23 C24 110.7(3) yes . . .
N4 C24 C23 117.2(3) yes . . .
N4 C24 C25 121.9(3) yes . . .
C23 C24 C25 120.8(4) yes . . .
C24 C25 C26 119.0(5) yes . . .
C25 C26 C27 119.4(4) yes . . .
C26 C27 C28 118.5(4) yes . . .
N4 C28 C27 122.8(4) yes . . .
N5 C30 C31 109.9(4) yes . . .
N7 C31 C30 116.8(3) yes . . .
N7 C31 C32 123.2(4) yes . . .
C30 C31 C32 120.0(4) yes . . .
C31 C32 C33 119.0(4) yes . . .
C32 C33 C39 119.6(3) yes . . .
C35 C34 C39 119.2(3) yes . . .
C34 C35 C36 121.6(4) yes . . .
C35 C36 C37 120.6(5) yes . . .
O5 C37 C36 125.0(4) yes . . .
O5 C37 C38 115.9(3) yes . . .
C36 C37 C38 119.1(3) yes . . .
N7 C38 C37 119.1(3) yes . . .
N7 C38 C39 121.4(4) yes . . .
C37 C38 C39 119.5(4) yes . . .
C33 C39 C34 122.1(3) yes . . .
C33 C39 C38 117.9(4) yes . . .
C34 C39 C38 120.0(4) yes . . .
N5 C41 C42 111.7(3) yes . . .
N6 C42 C41 117.5(3) yes . . .
N6 C42 C43 121.8(4) yes . . .
C41 C42 C43 120.7(3) yes . . .
C42 C43 C44 119.4(4) yes . . .
C43 C44 C50 120.5(3) yes . . .
C46 C45 C50 119.8(3) yes . . .
C45 C46 C47 121.5(5) yes . . .
C46 C47 C48 119.8(4) yes . . .
O4 C48 C47 125.3(3) yes . . .
O4 C48 C49 114.8(4) yes . . .
C47 C48 C49 119.9(3) yes . . .
N6 C49 C48 118.6(3) yes . . .
N6 C49 C50 121.7(4) yes . . .
C48 C49 C50 119.7(4) yes . . .
C44 C50 C45 123.4(3) yes . . .
C44 C50 C49 117.3(4) yes . . .
C45 C50 C49 119.2(4) yes . . .
N5 C52 C53 110.7(3) yes . . .
N8 C53 C52 116.8(4) yes . . .
N8 C53 C54 121.9(3) yes . . .
C52 C53 C54 121.2(4) yes . . .
C53 C54 C55 119.9(5) yes . . .
C54 C55 C56 118.5(4) yes . . .
C55 C56 C57 119.1(4) yes . . .
N8 C57 C56 122.5(5) yes . . .
N1 C1 H1A 109.309 no . . .
N1 C1 H1B 109.309 no . . .
C2 C1 H1A 109.304 no . . .
C2 C1 H1B 109.291 no . . .
H1A C1 H1B 107.959 no . . .
C2 C3 H3 119.908 no . . .
C4 C3 H3 119.917 no . . .
C3 C4 H4 120.090 no . . .
C10 C4 H4 120.072 no . . .
C6 C5 H5 120.273 no . . .
C10 C5 H5 120.271 no . . .
C5 C6 H6 119.147 no . . .
C7 C6 H6 119.148 no . . .
C6 C7 H7 120.138 no . . .
C8 C7 H7 120.155 no . . .
O1 C11 H11A 109.470 no . . .
O1 C11 H11B 109.469 no . . .
O1 C11 H11C 109.463 no . . .
H11A C11 H11B 109.471 no . . .
H11A C11 H11C 109.476 no . . .
H11B C11 H11C 109.479 no . . .
N1 C12 H12A 109.593 no . . .
N1 C12 H12B 109.594 no . . .
C13 C12 H12A 109.585 no . . .
C13 C12 H12B 109.589 no . . .
H12A C12 H12B 108.114 no . . .
C13 C14 H14 120.433 no . . .
C15 C14 H14 120.440 no . . .
C14 C15 H15 120.068 no . . .
C21 C15 H15 120.090 no . . .
C17 C16 H16 120.109 no . . .
C21 C16 H16 120.102 no . . .
C16 C17 H17 119.421 no . . .
C18 C17 H17 119.421 no . . .
C17 C18 H18 119.635 no . . .
C19 C18 H18 119.638 no . . .
O2 C22 H22A 109.470 no . . .
O2 C22 H22B 109.472 no . . .
O2 C22 H22C 109.477 no . . .
H22A C22 H22B 109.471 no . . .
H22A C22 H22C 109.471 no . . .
H22B C22 H22C 109.467 no . . .
N1 C23 H23A 109.507 no . . .
N1 C23 H23B 109.494 no . . .
C24 C23 H23A 109.496 no . . .
C24 C23 H23B 109.490 no . . .
H23A C23 H23B 108.075 no . . .
C24 C25 H25 120.480 no . . .
C26 C25 H25 120.484 no . . .
C25 C26 H26 120.315 no . . .
C27 C26 H26 120.300 no . . .
C26 C27 H27 120.735 no . . .
C28 C27 H27 120.718 no . . .
N4 C28 H28 118.618 no . . .
C27 C28 H28 118.630 no . . .
O3 C29 H29A 109.470 no . . .
O3 C29 H29B 109.464 no . . .
O3 C29 H29C 109.474 no . . .
H29A C29 H29B 109.470 no . . .
H29A C29 H29C 109.481 no . . .
H29B C29 H29C 109.468 no . . .
N5 C30 H30A 109.683 no . . .
N5 C30 H30B 109.679 no . . .
C31 C30 H30A 109.682 no . . .
C31 C30 H30B 109.672 no . . .
H30A C30 H30B 108.182 no . . .
C31 C32 H32 120.495 no . . .
C33 C32 H32 120.486 no . . .
C32 C33 H33 120.225 no . . .
C39 C33 H33 120.209 no . . .
C35 C34 H34 120.403 no . . .
C39 C34 H34 120.389 no . . .
C34 C35 H35 119.191 no . . .
C36 C35 H35 119.180 no . . .
C35 C36 H36 119.702 no . . .
C37 C36 H36 119.701 no . . .
O5 C40 H40A 109.477 no . . .
O5 C40 H40B 109.468 no . . .
O5 C40 H40C 109.475 no . . .
H40A C40 H40B 109.473 no . . .
H40A C40 H40C 109.465 no . . .
H40B C40 H40C 109.470 no . . .
N5 C41 H41A 109.290 no . . .
N5 C41 H41B 109.288 no . . .
C42 C41 H41A 109.276 no . . .
C42 C41 H41B 109.281 no . . .
H41A C41 H41B 107.942 no . . .
C42 C43 H43 120.273 no . . .
C44 C43 H43 120.290 no . . .
C43 C44 H44 119.733 no . . .
C50 C44 H44 119.737 no . . .
C46 C45 H45 120.097 no . . .
C50 C45 H45 120.092 no . . .
C45 C46 H46 119.241 no . . .
C47 C46 H46 119.237 no . . .
C46 C47 H47 120.123 no . . .
C48 C47 H47 120.107 no . . .
O4 C51 H51A 109.465 no . . .
O4 C51 H51B 109.462 no . . .
O4 C51 H51C 109.474 no . . .
H51A C51 H51B 109.479 no . . .
H51A C51 H51C 109.478 no . . .
H51B C51 H51C 109.470 no . . .
N5 C52 H52A 109.500 no . . .
N5 C52 H52B 109.503 no . . .
C53 C52 H52A 109.495 no . . .
C53 C52 H52B 109.492 no . . .
H52A C52 H52B 108.074 no . . .
C53 C54 H54 120.045 no . . .
C55 C54 H54 120.025 no . . .
C54 C55 H55 120.764 no . . .
C56 C55 H55 120.764 no . . .
C55 C56 H56 120.418 no . . .
C57 C56 H56 120.436 no . . .
N8 C57 H57 118.738 no . . .
C56 C57 H57 118.752 no . . .
O6 C58 H58A 109.471 no . . .
O6 C58 H58B 109.476 no . . .
O6 C58 H58C 109.466 no . . .
H58A C58 H58B 109.476 no . . .
H58A C58 H58C 109.464 no . . .
H58B C58 H58C 109.475 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 Zn1 N1 C1 -145.43(12) no . . . .
O3 Zn1 N1 C12 -25.7(2) no . . . .
O3 Zn1 N1 C23 94.64(17) no . . . .
N1 Zn1 O3 C29 2.5(2) no . . . .
O3 Zn1 N2 C2 154.91(15) no . . . .
O3 Zn1 N2 C9 -17.2(3) no . . . .
N2 Zn1 O3 C29 -171.71(13) no . . . .
O3 Zn1 N3 C13 114.55(17) no . . . .
O3 Zn1 N3 C20 -50.6(2) no . . . .
N3 Zn1 O3 C29 -57.07(17) no . . . .
O3 Zn1 N4 C24 -154.7(2) no . . . .
O3 Zn1 N4 C28 24.5(2) no . . . .
N4 Zn1 O3 C29 69.50(17) no . . . .
N1 Zn1 N2 C2 -21.42(17) no . . . .
N1 Zn1 N2 C9 166.4(2) no . . . .
N2 Zn1 N1 C1 30.78(12) no . . . .
N2 Zn1 N1 C12 150.49(16) no . . . .
N2 Zn1 N1 C23 -89.15(16) no . . . .
N1 Zn1 N3 C13 -31.44(16) no . . . .
N1 Zn1 N3 C20 163.4(2) no . . . .
N3 Zn1 N1 C1 -82.03(13) no . . . .
N3 Zn1 N1 C12 37.68(15) no . . . .
N3 Zn1 N1 C23 158.04(19) no . . . .
N1 Zn1 N4 C24 -10.78(18) no . . . .
N1 Zn1 N4 C28 168.4(2) no . . . .
N4 Zn1 N1 C1 144.00(14) no . . . .
N4 Zn1 N1 C12 -96.29(16) no . . . .
N4 Zn1 N1 C23 24.06(15) no . . . .
N2 Zn1 N3 C13 -103.54(18) no . . . .
N2 Zn1 N3 C20 91.3(2) no . . . .
N3 Zn1 N2 C2 47.7(2) no . . . .
N3 Zn1 N2 C9 -124.4(2) no . . . .
N2 Zn1 N4 C24 62.1(2) no . . . .
N2 Zn1 N4 C28 -118.7(2) no . . . .
N4 Zn1 N2 C2 -93.43(19) no . . . .
N4 Zn1 N2 C9 94.4(2) no . . . .
N3 Zn1 N4 C24 -70.1(2) no . . . .
N3 Zn1 N4 C28 109.1(2) no . . . .
N4 Zn1 N3 C13 29.2(2) no . . . .
N4 Zn1 N3 C20 -136.0(2) no . . . .
O6 Zn2 N5 C30 -23.0(2) no . . . .
O6 Zn2 N5 C41 -143.08(13) no . . . .
O6 Zn2 N5 C52 97.56(17) no . . . .
N5 Zn2 O6 C58 3.3(3) no . . . .
O6 Zn2 N6 C42 152.20(16) no . . . .
O6 Zn2 N6 C49 -21.3(3) no . . . .
N6 Zn2 O6 C58 -166.94(14) no . . . .
O6 Zn2 N7 C31 113.59(16) no . . . .
O6 Zn2 N7 C38 -49.61(19) no . . . .
N7 Zn2 O6 C58 -54.95(18) no . . . .
O6 Zn2 N8 C53 -156.17(18) no . . . .
O6 Zn2 N8 C57 24.0(2) no . . . .
N8 Zn2 O6 C58 71.20(18) no . . . .
N5 Zn2 N6 C42 -21.70(19) no . . . .
N5 Zn2 N6 C49 164.8(2) no . . . .
N6 Zn2 N5 C30 150.44(16) no . . . .
N6 Zn2 N5 C41 30.33(13) no . . . .
N6 Zn2 N5 C52 -89.02(14) no . . . .
N5 Zn2 N7 C31 -33.37(14) no . . . .
N5 Zn2 N7 C38 163.4(2) no . . . .
N7 Zn2 N5 C30 39.13(14) no . . . .
N7 Zn2 N5 C41 -80.98(14) no . . . .
N7 Zn2 N5 C52 159.67(16) no . . . .
N5 Zn2 N8 C53 -11.91(16) no . . . .
N5 Zn2 N8 C57 168.2(2) no . . . .
N8 Zn2 N5 C30 -94.49(15) no . . . .
N8 Zn2 N5 C41 145.41(14) no . . . .
N8 Zn2 N5 C52 26.05(13) no . . . .
N6 Zn2 N7 C31 -106.56(17) no . . . .
N6 Zn2 N7 C38 90.2(2) no . . . .
N7 Zn2 N6 C42 47.6(2) no . . . .
N7 Zn2 N6 C49 -125.9(2) no . . . .
N6 Zn2 N8 C53 61.2(2) no . . . .
N6 Zn2 N8 C57 -118.6(2) no . . . .
N8 Zn2 N6 C42 -93.7(2) no . . . .
N8 Zn2 N6 C49 92.8(3) no . . . .
N7 Zn2 N8 C53 -71.2(2) no . . . .
N7 Zn2 N8 C57 109.0(2) no . . . .
N8 Zn2 N7 C31 27.5(2) no . . . .
N8 Zn2 N7 C38 -135.66(19) no . . . .
O20 Cl4 O21 O24 85.1(4) no . . . .
O20 Cl4 O21 O25 -84.5(7) no . . . .
O20 Cl4 O22 O25 101.16(19) no . . . .
O20 Cl4 O22 O26 -113.9(2) no . . . .
O20 Cl4 O23 O24 -95.3(3) no . . . .
O20 Cl4 O23 O26 113.0(3) no . . . .
O20 Cl4 O24 O21 -117.3(3) no . . . .
O20 Cl4 O24 O23 104.0(3) no . . . .
O20 Cl4 O25 O21 115.9(5) no . . . .
O20 Cl4 O25 O22 -102.3(4) no . . . .
O20 Cl4 O26 O22 89.7(7) no . . . .
O20 Cl4 O26 O23 -86.5(7) no . . . .
O21 Cl4 O22 O25 -30.3(5) no . . . .
O21 Cl4 O22 O26 114.6(5) no . . . .
O22 Cl4 O21 O24 -150.5(5) no . . . .
O22 Cl4 O21 O25 39.9(7) no . . . .
O21 Cl4 O23 O24 36.4(7) no . . . .
O21 Cl4 O23 O26 -115.3(7) no . . . .
O23 Cl4 O21 O24 -40.2(7) no . . . .
O23 Cl4 O21 O25 150.2(6) no . . . .
O21 Cl4 O24 O21 0.0(6) no . . . .
O21 Cl4 O24 O23 -138.7(8) no . . . .
O24 Cl4 O21 O24 0.0(6) no . . . .
O24 Cl4 O21 O25 -169.6(10) no . . . .
O21 Cl4 O25 O21 0.0(7) no . . . .
O21 Cl4 O25 O22 141.8(11) no . . . .
O25 Cl4 O21 O24 169.6(13) no . . . .
O25 Cl4 O21 O25 0.0(10) no . . . .
O21 Cl4 O26 O22 -96.0(8) no . . . .
O21 Cl4 O26 O23 87.8(11) no . . . .
O26 Cl4 O21 O24 -89.2(11) no . . . .
O26 Cl4 O21 O25 101.2(10) no . . . .
O22 Cl4 O23 O24 154.9(3) no . . . .
O22 Cl4 O23 O26 3.2(4) no . . . .
O23 Cl4 O22 O25 -147.7(3) no . . . .
O23 Cl4 O22 O26 -2.7(4) no . . . .
O22 Cl4 O24 O21 75.6(11) no . . . .
O22 Cl4 O24 O23 -63.1(11) no . . . .
O24 Cl4 O22 O25 -92.0(11) no . . . .
O24 Cl4 O22 O26 53.0(11) no . . . .
O22 Cl4 O25 O21 -141.8(8) no . . . .
O22 Cl4 O25 O22 -0.0(3) no . . . .
O25 Cl4 O22 O25 -0.0(6) no . . . .
O25 Cl4 O22 O26 145.0(6) no . . . .
O22 Cl4 O26 O22 -0.0(3) no . . . .
O22 Cl4 O26 O23 -176.2(11) no . . . .
O26 Cl4 O22 O25 -145.0(8) no . . . .
O26 Cl4 O22 O26 0.0(8) no . . . .
O23 Cl4 O24 O21 138.7(6) no . . . .
O23 Cl4 O24 O23 0.0(4) no . . . .
O24 Cl4 O23 O24 0.0(5) no . . . .
O24 Cl4 O23 O26 -151.7(7) no . . . .
O23 Cl4 O25 O21 -61(2) no . . . .
O23 Cl4 O25 O22 81.3(19) no . . . .
O25 Cl4 O23 O24 81(2) no . . . .
O25 Cl4 O23 O26 -71(2) no . . . .
O23 Cl4 O26 O22 176.2(12) no . . . .
O23 Cl4 O26 O23 -0.0(4) no . . . .
O26 Cl4 O23 O24 151.7(10) no . . . .
O26 Cl4 O23 O26 -0.0(9) no . . . .
O24 Cl4 O25 O21 9.1(10) no . . . .
O24 Cl4 O25 O22 150.8(6) no . . . .
O25 Cl4 O24 O21 -8.1(9) no . . . .
O25 Cl4 O24 O23 -146.9(7) no . . . .
O24 Cl4 O26 O22 -157.0(6) no . . . .
O24 Cl4 O26 O23 26.8(10) no . . . .
O26 Cl4 O24 O21 118.4(8) no . . . .
O26 Cl4 O24 O23 -20.4(9) no . . . .
O25 Cl4 O26 O22 -38.7(11) no . . . .
O25 Cl4 O26 O23 145.1(9) no . . . .
O26 Cl4 O25 O21 -109.7(11) no . . . .
O26 Cl4 O25 O22 32.1(9) no . . . .
C11 O1 C8 C7 -0.5(5) no . . . .
C11 O1 C8 C9 179.9(3) no . . . .
C22 O2 C19 C18 9.6(4) no . . . .
C22 O2 C19 C20 -169.0(3) no . . . .
C51 O4 C48 C47 5.0(5) no . . . .
C51 O4 C48 C49 -173.8(3) no . . . .
C40 O5 C37 C36 5.9(4) no . . . .
C40 O5 C37 C38 -172.6(2) no . . . .
Cl4 O21 O24 Cl4 0.00(6) no . . . .
Cl4 O21 O24 O23 34.2(5) no . . . .
Cl4 O21 O25 Cl4 0.00(6) no . . . .
Cl4 O21 O25 O22 -31.6(6) no . . . .
O24 O21 O25 Cl4 -13.0(18) no . . . .
O24 O21 O25 O22 -45(2) no . . . .
O25 O21 O24 Cl4 13.3(19) no . . . .
O25 O21 O24 O23 47(2) no . . . .
Cl4 O22 O25 Cl4 -0.00(5) no . . . .
Cl4 O22 O25 O21 35.1(7) no . . . .
Cl4 O22 O26 Cl4 -0.00(4) no . . . .
Cl4 O22 O26 O23 5.7(17) no . . . .
O25 O22 O26 Cl4 27.9(8) no . . . .
O25 O22 O26 O23 34(2) no . . . .
O26 O22 O25 Cl4 -30.1(10) no . . . .
O26 O22 O25 O21 4.9(14) no . . . .
Cl4 O23 O24 Cl4 0.00(5) no . . . .
Cl4 O23 O24 O21 -34.7(4) no . . . .
Cl4 O23 O26 Cl4 -0.00(4) no . . . .
Cl4 O23 O26 O22 -5.5(17) no . . . .
O24 O23 O26 Cl4 -26.0(10) no . . . .
O24 O23 O26 O22 -32(3) no . . . .
O26 O23 O24 Cl4 27.3(11) no . . . .
O26 O23 O24 O21 -7.3(13) no . . . .
Zn1 N1 C1 C2 -36.0(3) no . . . .
Zn1 N1 C12 C13 -39.9(3) no . . . .
Zn1 N1 C23 C24 -33.2(3) no . . . .
C1 N1 C12 C13 73.9(4) no . . . .
C12 N1 C1 C2 -151.0(3) no . . . .
C1 N1 C23 C24 -148.2(3) no . . . .
C23 N1 C1 C2 81.9(4) no . . . .
C12 N1 C23 C24 83.8(4) no . . . .
C23 N1 C12 C13 -158.7(2) no . . . .
Zn1 N2 C2 C1 6.7(4) no . . . .
Zn1 N2 C2 C3 -170.40(19) no . . . .
Zn1 N2 C9 C8 -14.8(4) no . . . .
Zn1 N2 C9 C10 166.70(19) no . . . .
C2 N2 C9 C8 173.4(3) no . . . .
C2 N2 C9 C10 -5.1(5) no . . . .
C9 N2 C2 C1 179.4(3) no . . . .
C9 N2 C2 C3 2.3(4) no . . . .
Zn1 N3 C13 C12 18.3(3) no . . . .
Zn1 N3 C13 C14 -161.2(2) no . . . .
Zn1 N3 C20 C19 -22.0(4) no . . . .
Zn1 N3 C20 C21 160.59(18) no . . . .
C13 N3 C20 C19 173.5(2) no . . . .
C13 N3 C20 C21 -3.9(4) no . . . .
C20 N3 C13 C12 -175.3(2) no . . . .
C20 N3 C13 C14 5.1(4) no . . . .
Zn1 N4 C24 C23 -5.1(4) no . . . .
Zn1 N4 C24 C25 177.7(2) no . . . .
Zn1 N4 C28 C27 -178.8(2) no . . . .
C24 N4 C28 C27 0.4(5) no . . . .
C28 N4 C24 C23 175.7(3) no . . . .
C28 N4 C24 C25 -1.6(5) no . . . .
Zn2 N5 C30 C31 -40.7(2) no . . . .
Zn2 N5 C41 C42 -34.8(3) no . . . .
Zn2 N5 C52 C53 -35.9(3) no . . . .
C30 N5 C41 C42 -150.6(3) no . . . .
C41 N5 C30 C31 73.7(4) no . . . .
C30 N5 C52 C53 81.5(4) no . . . .
C52 N5 C30 C31 -159.1(2) no . . . .
C41 N5 C52 C53 -150.5(3) no . . . .
C52 N5 C41 C42 82.2(4) no . . . .
Zn2 N6 C42 C41 7.6(4) no . . . .
Zn2 N6 C42 C43 -170.9(2) no . . . .
Zn2 N6 C49 C48 -14.2(4) no . . . .
Zn2 N6 C49 C50 167.9(2) no . . . .
C42 N6 C49 C48 172.6(3) no . . . .
C42 N6 C49 C50 -5.3(5) no . . . .
C49 N6 C42 C41 -178.4(3) no . . . .
C49 N6 C42 C43 3.0(5) no . . . .
Zn2 N7 C31 C30 20.6(3) no . . . .
Zn2 N7 C31 C32 -159.29(19) no . . . .
Zn2 N7 C38 C37 -24.4(3) no . . . .
Zn2 N7 C38 C39 158.33(17) no . . . .
C31 N7 C38 C37 173.4(2) no . . . .
C31 N7 C38 C39 -3.9(4) no . . . .
C38 N7 C31 C30 -174.6(2) no . . . .
C38 N7 C31 C32 5.5(4) no . . . .
Zn2 N8 C53 C52 -5.1(3) no . . . .
Zn2 N8 C53 C54 178.14(19) no . . . .
Zn2 N8 C57 C56 -179.29(19) no . . . .
C53 N8 C57 C56 0.8(5) no . . . .
C57 N8 C53 C52 174.8(3) no . . . .
C57 N8 C53 C54 -2.0(4) no . . . .
N1 C1 C2 N2 22.1(4) no . . . .
N1 C1 C2 C3 -160.7(3) no . . . .
N2 C2 C3 C4 1.5(5) no . . . .
C1 C2 C3 C4 -175.5(3) no . . . .
C2 C3 C4 C10 -2.5(6) no . . . .
C3 C4 C10 C5 -177.4(3) no . . . .
C3 C4 C10 C9 -0.3(5) no . . . .
C6 C5 C10 C4 173.9(3) no . . . .
C6 C5 C10 C9 -3.2(6) no . . . .
C10 C5 C6 C7 0.6(6) no . . . .
C5 C6 C7 C8 2.3(6) no . . . .
C6 C7 C8 O1 177.8(3) no . . . .
C6 C7 C8 C9 -2.6(6) no . . . .
O1 C8 C9 N2 1.1(5) no . . . .
O1 C8 C9 C10 179.7(3) no . . . .
C7 C8 C9 N2 -178.5(3) no . . . .
C7 C8 C9 C10 0.0(5) no . . . .
N2 C9 C10 C4 4.1(5) no . . . .
N2 C9 C10 C5 -178.6(3) no . . . .
C8 C9 C10 C4 -174.4(3) no . . . .
C8 C9 C10 C5 2.9(5) no . . . .
N1 C12 C13 N3 15.8(4) no . . . .
N1 C12 C13 C14 -164.6(2) no . . . .
N3 C13 C14 C15 -2.7(5) no . . . .
C12 C13 C14 C15 177.8(3) no . . . .
C13 C14 C15 C21 -1.1(5) no . . . .
C14 C15 C21 C16 -175.3(3) no . . . .
C14 C15 C21 C20 2.1(5) no . . . .
C17 C16 C21 C15 177.3(3) no . . . .
C17 C16 C21 C20 -0.1(5) no . . . .
C21 C16 C17 C18 -0.2(5) no . . . .
C16 C17 C18 C19 0.2(5) no . . . .
C17 C18 C19 O2 -178.4(3) no . . . .
C17 C18 C19 C20 0.1(5) no . . . .
O2 C19 C20 N3 0.7(4) no . . . .
O2 C19 C20 C21 178.2(2) no . . . .
C18 C19 C20 N3 -177.9(3) no . . . .
C18 C19 C20 C21 -0.5(5) no . . . .
N3 C20 C21 C15 0.3(4) no . . . .
N3 C20 C21 C16 177.9(2) no . . . .
C19 C20 C21 C15 -177.1(3) no . . . .
C19 C20 C21 C16 0.5(4) no . . . .
N1 C23 C24 N4 26.5(5) no . . . .
N1 C23 C24 C25 -156.2(3) no . . . .
N4 C24 C25 C26 2.2(5) no . . . .
C23 C24 C25 C26 -175.0(3) no . . . .
C24 C25 C26 C27 -1.5(6) no . . . .
C25 C26 C27 C28 0.3(6) no . . . .
C26 C27 C28 N4 0.2(6) no . . . .
N5 C30 C31 N7 14.0(3) no . . . .
N5 C30 C31 C32 -166.1(2) no . . . .
N7 C31 C32 C33 -2.6(4) no . . . .
C30 C31 C32 C33 177.5(2) no . . . .
C31 C32 C33 C39 -2.0(4) no . . . .
C32 C33 C39 C34 -175.5(3) no . . . .
C32 C33 C39 C38 3.4(4) no . . . .
C35 C34 C39 C33 178.6(3) no . . . .
C35 C34 C39 C38 -0.2(5) no . . . .
C39 C34 C35 C36 -0.3(5) no . . . .
C34 C35 C36 C37 -0.1(5) no . . . .
C35 C36 C37 O5 -177.4(3) no . . . .
C35 C36 C37 C38 1.1(5) no . . . .
O5 C37 C38 N7 -0.3(4) no . . . .
O5 C37 C38 C39 177.0(2) no . . . .
C36 C37 C38 N7 -178.9(3) no . . . .
C36 C37 C38 C39 -1.6(4) no . . . .
N7 C38 C39 C33 -0.5(4) no . . . .
N7 C38 C39 C34 178.4(2) no . . . .
C37 C38 C39 C33 -177.8(2) no . . . .
C37 C38 C39 C34 1.2(4) no . . . .
N5 C41 C42 N6 20.6(4) no . . . .
N5 C41 C42 C43 -160.8(3) no . . . .
N6 C42 C43 C44 1.1(5) no . . . .
C41 C42 C43 C44 -177.4(3) no . . . .
C42 C43 C44 C50 -3.0(6) no . . . .
C43 C44 C50 C45 -175.2(3) no . . . .
C43 C44 C50 C49 0.8(5) no . . . .
C46 C45 C50 C44 173.3(4) no . . . .
C46 C45 C50 C49 -2.7(6) no . . . .
C50 C45 C46 C47 1.6(7) no . . . .
C45 C46 C47 C48 0.6(7) no . . . .
C46 C47 C48 O4 179.5(4) no . . . .
C46 C47 C48 C49 -1.6(6) no . . . .
O4 C48 C49 N6 1.5(5) no . . . .
O4 C48 C49 C50 179.4(3) no . . . .
C47 C48 C49 N6 -177.5(3) no . . . .
C47 C48 C49 C50 0.5(5) no . . . .
N6 C49 C50 C44 3.4(5) no . . . .
N6 C49 C50 C45 179.6(3) no . . . .
C48 C49 C50 C44 -174.5(3) no . . . .
C48 C49 C50 C45 1.7(5) no . . . .
N5 C52 C53 N8 28.4(4) no . . . .
N5 C52 C53 C54 -154.8(3) no . . . .
N8 C53 C54 C55 1.4(5) no . . . .
C52 C53 C54 C55 -175.2(3) no . . . .
C53 C54 C55 C56 0.3(5) no . . . .
C54 C55 C56 C57 -1.4(5) no . . . .
C55 C56 C57 N8 0.9(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Zn1 O1 2.556(3) no . .
Zn1 O2 2.735(3) no . .
Zn1 C8 3.295(4) no . .
Zn1 C19 3.424(4) no . .
Zn2 O4 2.578(3) no . .
Zn2 O5 2.818(3) no . .
Zn2 C37 3.487(4) no . .
Zn2 C48 3.304(4) no . .
O1 O2 3.251(3) no . .
O1 O3 2.884(3) no . .
O1 N2 2.642(4) no . .
O1 N4 3.283(5) no . .
O1 C22 3.505(5) no . .
O1 C28 3.512(6) no . .
O2 O3 2.864(4) no . .
O2 N2 3.158(4) no . .
O2 N3 2.684(5) no . .
O2 C8 3.520(4) no . .
O2 C9 3.438(3) no . .
O3 C11 3.215(5) no . .
O3 C19 3.283(4) no . .
O3 C20 3.276(4) no . .
O3 C28 3.077(5) no . .
O4 O5 3.410(3) no . .
O4 O6 2.882(3) no . .
O4 N6 2.652(4) no . .
O4 N8 3.307(5) no . .
O4 C57 3.555(6) no . .
O5 O6 2.960(3) no . .
O5 N6 3.137(4) no . .
O5 N7 2.683(5) no . .
O5 C49 3.451(4) no . .
O6 C37 3.346(4) no . .
O6 C38 3.311(4) no . .
O6 C51 3.318(5) no . .
O6 C57 3.110(5) no . .
N2 C4 2.779(4) no . .
N2 C23 3.333(6) no . .
N3 C1 3.076(4) no . .
N3 C15 2.787(4) no . .
N3 C29 3.264(4) no . .
N4 C12 3.395(5) no . .
N4 C26 2.768(6) no . .
N4 C29 3.450(5) no . .
N6 C44 2.770(4) no . .
N6 C52 3.326(6) no . .
N7 C33 2.797(4) no . .
N7 C41 3.051(4) no . .
N7 C42 3.593(4) no . .
N7 C58 3.238(5) no . .
N8 C30 3.378(5) no . .
N8 C55 2.776(6) no . .
N8 C58 3.470(5) no . .
C1 C13 3.054(4) no . .
C2 C10 2.762(6) no . .
C2 C23 3.143(6) no . .
C3 C9 2.729(5) no . .
C5 C8 2.804(5) no . .
C6 C9 2.785(7) no . .
C7 C10 2.802(6) no . .
C7 C11 2.822(6) no . .
C8 C22 3.410(5) no . .
C9 C22 3.553(5) no . .
C12 C24 3.140(4) no . .
C13 C21 2.745(6) no . .
C14 C20 2.753(7) no . .
C16 C19 2.804(5) no . .
C17 C20 2.786(6) no . .
C18 C21 2.784(7) no . .
C18 C22 2.800(5) no . .
C20 C29 3.537(5) no . .
C24 C27 2.729(5) no . .
C25 C28 2.714(7) no . .
C28 C29 3.409(5) no . .
C30 C53 3.119(4) no . .
C31 C39 2.750(6) no . .
C31 C41 3.051(4) no . .
C32 C38 2.756(7) no . .
C34 C37 2.822(5) no . .
C35 C38 2.785(6) no . .
C36 C39 2.786(7) no . .
C36 C40 2.803(5) no . .
C38 C58 3.509(5) no . .
C40 C48 3.528(5) no . .
C40 C49 3.584(6) no . .
C42 C50 2.760(6) no . .
C42 C52 3.148(6) no . .
C43 C49 2.734(6) no . .
C45 C48 2.797(5) no . .
C46 C49 2.778(7) no . .
C47 C50 2.798(6) no . .
C47 C51 2.815(5) no . .
C53 C56 2.719(5) no . .
C54 C57 2.707(7) no . .
C57 C58 3.463(6) no . .
Cl1 O3 3.593(3) no . .
Cl1 C41 3.537(4) no . 2_766
Cl2 O6 3.547(3) no . 2_765
O2 O10 2.997(4) no . .
O2 O27 3.48(2) no . 1_455
O2 O28 3.567(2) no . 1_455
O3 Cl1 3.593(3) no . .
O3 O8 3.455(4) no . .
O3 O10 2.717(5) no . .
O5 O11 3.239(4) no . 2_765
O6 Cl2 3.547(3) no . 2_765
O6 O11 2.704(6) no . 2_765
O6 O13 3.220(4) no . 2_765
O7 C26 3.490(6) no . 1_655
O7 C35 3.572(6) no . .
O7 C41 3.224(4) no . 2_766
O7 C52 3.274(5) no . 1_545
O7 C54 3.594(5) no . 1_545
O8 O3 3.455(4) no . .
O8 O19 3.369(9) no . .
O8 C29 3.493(6) no . .
O8 C30 3.574(5) no . 2_766
O8 C41 3.334(5) no . 2_766
O8 C52 3.267(4) no . 1_545
O9 C11 3.364(6) no . .
O9 C30 3.563(4) no . 2_766
O9 C31 3.361(5) no . 2_766
O9 C32 3.306(4) no . 2_766
O9 C35 3.297(7) no . .
O9 C36 3.185(6) no . .
O9 C41 3.502(4) no . 2_766
O10 O2 2.997(4) no . .
O10 O3 2.717(5) no . .
O10 C18 3.304(4) no . .
O10 C19 3.112(5) no . .
O10 C22 3.224(6) no . .
O10 C29 3.200(7) no . .
O11 O5 3.239(4) no . 2_765
O11 O6 2.704(6) no . 2_765
O11 C22 3.534(7) no . 2_765
O11 C40 3.274(4) no . 2_765
O11 C51 3.539(5) no . 2_765
O11 C58 3.341(7) no . 2_765
O12 C1 3.312(4) no . .
O12 C18 3.231(6) no . 2_765
O12 C22 3.598(5) no . 2_765
O12 C23 3.159(5) no . 2_665
O12 C25 3.430(5) no . 2_665
O13 O6 3.220(4) no . 2_765
O13 C1 3.489(5) no . .
O13 C23 3.478(4) no . 2_665
O13 C58 3.338(6) no . 2_765
O14 O27 3.36(3) no . 1_455
O14 C1 3.443(4) no . .
O14 C13 3.358(4) no . .
O14 C14 3.327(4) no . .
O14 C51 3.409(6) no . 2_765
O15 C30 3.326(6) no . 2_766
O15 C45 3.425(5) no . 2_666
O15 C52 3.594(6) no . 2_766
O16 C7 3.572(8) no . 2_666
O16 C30 3.168(9) no . 2_766
O16 C32 3.363(9) no . 2_766
O16 C33 3.377(7) no . 1_455
O17 C6 3.386(9) no . 2_666
O17 C7 3.525(10) no . 2_666
O17 C33 3.501(6) no . 1_455
O17 C40 3.393(6) no . 2_666
O17 C45 3.429(7) no . 2_666
O17 C50 3.407(8) no . 2_666
O18 C27 3.279(10) no . .
O18 C44 3.493(7) no . 1_545
O18 C44 3.178(9) no . 2_666
O19 O8 3.369(9) no . .
O19 C11 3.311(10) no . .
O19 C28 3.443(10) no . .
O19 C44 3.590(12) no . 1_545
O20 C12 3.206(7) no . .
O20 C17 3.538(6) no . 1_455
O20 C23 3.543(7) no . .
O20 C25 3.575(6) no . .
O20 C55 3.476(6) no . 1_445
O21 C12 3.332(14) no . .
O21 C15 3.589(9) no . 2_755
O22 O22 2.999(17) no . 2_655
O22 O26 3.20(3) no . 2_655
O22 C4 3.542(8) no . 2_665
O22 C16 3.550(7) no . 1_455
O22 C17 3.522(7) no . 1_455
O22 C56 3.393(8) no . 2_765
O23 C15 3.560(8) no . 2_755
O23 C46 3.446(11) no . 1_545
O23 C47 3.392(12) no . 1_545
O23 C55 3.556(10) no . 1_445
O24 C12 3.231(14) no . .
O24 C14 3.363(15) no . .
O24 C15 3.386(11) no . 2_755
O24 C47 3.367(13) no . 1_545
O25 C3 3.466(16) no . 2_665
O25 C4 3.383(19) no . 2_665
O25 C56 3.342(18) no . 2_765
O25 C57 3.442(13) no . 2_765
O26 O22 3.20(3) no . 2_655
O26 C16 3.476(17) no . 2_755
O26 C55 3.322(15) no . 1_445
O26 C56 3.351(17) no . 1_445
O27 O2 3.48(2) no . 1_655
O27 O14 3.36(3) no . 1_655
O27 N3 3.56(2) no . 1_655
O27 C1 3.44(2) no . 1_655
O27 C2 3.275(15) no . 1_655
O27 C3 3.421(14) no . 1_655
O27 C18 3.59(2) no . 2_865
O27 C19 3.47(2) no . 1_655
O27 C19 3.53(2) no . 2_865
O27 C20 3.50(2) no . 1_655
O28 O2 3.567(2) no . 1_655
O28 O2 3.567(2) no . 2_865
O28 C19 3.396(3) no . 1_655
O28 C19 3.396(3) no . 2_865
N2 C58 3.582(4) no . 1_455
N3 O27 3.56(2) no . 1_455
C1 O12 3.312(4) no . .
C1 O13 3.489(5) no . .
C1 O14 3.443(4) no . .
C1 O27 3.44(2) no . 1_455
C2 O27 3.275(15) no . 1_455
C3 O25 3.466(16) no . 2_665
C3 O27 3.421(14) no . 1_455
C4 O22 3.542(8) no . 2_665
C4 O25 3.383(19) no . 2_665
C5 C56 3.415(5) no . 1_455
C6 O17 3.386(9) no . 2_666
C7 O16 3.572(8) no . 2_666
C7 O17 3.525(10) no . 2_666
C8 C58 3.571(6) no . 1_455
C9 C58 3.368(5) no . 1_455
C11 O9 3.364(6) no . .
C11 O19 3.311(10) no . .
C12 O20 3.206(7) no . .
C12 O21 3.332(14) no . .
C12 O24 3.231(14) no . .
C13 O14 3.358(4) no . .
C14 O14 3.327(4) no . .
C14 O24 3.363(15) no . .
C15 O21 3.589(9) no . 2_755
C15 O23 3.560(8) no . 2_755
C15 O24 3.386(11) no . 2_755
C16 O22 3.550(7) no . 1_655
C16 O26 3.476(17) no . 2_755
C16 C55 3.524(6) no . 1_545
C16 C56 3.439(5) no . 1_545
C17 O20 3.538(6) no . 1_655
C17 O22 3.522(7) no . 1_655
C17 C55 3.333(5) no . 1_545
C18 O10 3.304(4) no . .
C18 O12 3.231(6) no . 2_765
C18 O27 3.59(2) no . 2_865
C19 O10 3.112(5) no . .
C19 O27 3.47(2) no . 1_455
C19 O27 3.53(2) no . 2_865
C19 O28 3.396(3) no . 1_455
C20 O27 3.50(2) no . 1_455
C22 O10 3.224(6) no . .
C22 O11 3.534(7) no . 2_765
C22 O12 3.598(5) no . 2_765
C23 O12 3.159(5) no . 2_665
C23 O13 3.478(4) no . 2_665
C23 O20 3.543(7) no . .
C25 O12 3.430(5) no . 2_665
C25 O20 3.575(6) no . .
C26 O7 3.490(6) no . 1_455
C26 C35 3.506(5) no . 1_455
C27 O18 3.279(10) no . .
C27 C34 3.459(5) no . 1_455
C27 C45 3.569(5) no . 1_545
C28 O19 3.443(10) no . .
C29 O8 3.493(6) no . .
C29 O10 3.200(7) no . .
C29 C48 3.531(6) no . 1_545
C29 C49 3.258(5) no . 1_545
C29 C50 3.453(6) no . 1_545
C30 O8 3.574(5) no . 2_766
C30 O9 3.563(4) no . 2_766
C30 O15 3.326(6) no . 2_766
C30 O16 3.168(9) no . 2_766
C31 O9 3.361(5) no . 2_766
C32 O9 3.306(4) no . 2_766
C32 O16 3.363(9) no . 2_766
C33 O16 3.377(7) no . 1_655
C33 O17 3.501(6) no . 1_655
C34 C27 3.459(5) no . 1_655
C35 O7 3.572(6) no . .
C35 O9 3.297(7) no . .
C35 C26 3.506(5) no . 1_655
C36 O9 3.185(6) no . .
C40 O11 3.274(4) no . 2_765
C40 O17 3.393(6) no . 2_666
C41 Cl1 3.537(4) no . 2_766
C41 O7 3.224(4) no . 2_766
C41 O8 3.334(5) no . 2_766
C41 O9 3.502(4) no . 2_766
C44 O18 3.493(7) no . 1_565
C44 O18 3.178(9) no . 2_666
C44 O19 3.590(12) no . 1_565
C45 O15 3.425(5) no . 2_666
C45 O17 3.429(7) no . 2_666
C45 C27 3.569(5) no . 1_565
C46 O23 3.446(11) no . 1_565
C47 O23 3.392(12) no . 1_565
C47 O24 3.367(13) no . 1_565
C48 C29 3.531(6) no . 1_565
C49 C29 3.258(5) no . 1_565
C50 O17 3.407(8) no . 2_666
C50 C29 3.453(6) no . 1_565
C51 O11 3.539(5) no . 2_765
C51 O14 3.409(6) no . 2_765
C52 O7 3.274(5) no . 1_565
C52 O8 3.267(4) no . 1_565
C52 O15 3.594(6) no . 2_766
C54 O7 3.594(5) no . 1_565
C55 O20 3.476(6) no . 1_665
C55 O23 3.556(10) no . 1_665
C55 O26 3.322(15) no . 1_665
C55 C16 3.524(6) no . 1_565
C55 C17 3.333(5) no . 1_565
C56 O22 3.393(8) no . 2_765
C56 O25 3.342(18) no . 2_765
C56 O26 3.351(17) no . 1_665
C56 C5 3.415(5) no . 1_655
C56 C16 3.439(5) no . 1_565
C57 O25 3.442(13) no . 2_765
C58 O11 3.341(7) no . 2_765
C58 O13 3.338(6) no . 2_765
C58 N2 3.582(4) no . 1_655
C58 C8 3.571(6) no . 1_655
C58 C9 3.368(5) no . 1_655
Zn1 H1B 3.2529 no . .
Zn1 H12B 3.2476 no . .
Zn1 H23B 3.3776 no . .
Zn1 H28 3.1653 no . .
Zn1 H29A 3.0722 no . .
Zn1 H29C 3.4676 no . .
Zn2 H30B 3.2409 no . .
Zn2 H41B 3.2552 no . .
Zn2 H52B 3.3230 no . .
Zn2 H57 3.1940 no . .
Zn2 H58A 3.5241 no . .
Zn2 H58B 3.0140 no . .
O1 H7 2.6676 no . .
O1 H22C 2.9259 no . .
O1 H28 3.1569 no . .
O2 H18 2.6467 no . .
O3 H11B 3.5675 no . .
O3 H11C 2.7164 no . .
O3 H28 2.5827 no . .
O4 H40A 3.0919 no . .
O4 H47 2.6602 no . .
O4 H57 3.2159 no . .
O5 H36 2.6459 no . .
O6 H51B 2.8477 no . .
O6 H57 2.6306 no . .
N2 H1A 3.1590 no . .
N2 H1B 2.9248 no . .
N2 H3 3.2291 no . .
N2 H22C 3.4332 no . .
N2 H23B 3.0891 no . .
N3 H1B 2.7187 no . .
N3 H12A 3.1277 no . .
N3 H12B 2.9574 no . .
N3 H14 3.2403 no . .
N3 H29A 3.2937 no . .
N3 H29C 3.0041 no . .
N4 H12B 3.1101 no . .
N4 H23A 3.1846 no . .
N4 H23B 2.9047 no . .
N4 H25 3.2377 no . .
N4 H27 3.2435 no . .
N4 H29A 2.9679 no . .
N6 H40A 3.4182 no . .
N6 H41A 3.1564 no . .
N6 H41B 2.9387 no . .
N6 H43 3.2327 no . .
N6 H52B 3.0571 no . .
N7 H30A 3.1256 no . .
N7 H30B 2.9749 no . .
N7 H32 3.2458 no . .
N7 H41B 2.6870 no . .
N7 H58A 3.0927 no . .
N7 H58B 3.1225 no . .
N8 H30B 3.0781 no . .
N8 H52A 3.1914 no . .
N8 H52B 2.8908 no . .
N8 H54 3.2325 no . .
N8 H56 3.2396 no . .
N8 H58B 3.0454 no . .
C1 H3 2.6887 no . .
C1 H12A 2.5651 no . .
C1 H12B 3.2770 no . .
C1 H23A 2.8788 no . .
C1 H23B 2.4483 no . .
C2 H4 3.2517 no . .
C2 H23B 2.7929 no . .
C3 H1A 2.6624 no . .
C3 H1B 2.8907 no . .
C4 H5 2.6940 no . .
C5 H4 2.6843 no . .
C5 H7 3.2693 no . .
C6 H22C 3.5367 no . .
C7 H5 3.2762 no . .
C7 H11A 2.7680 no . .
C7 H11B 2.7410 no . .
C7 H22C 2.9876 no . .
C8 H6 3.2532 no . .
C8 H11A 2.6318 no . .
C8 H11B 2.6148 no . .
C8 H11C 3.2076 no . .
C8 H22C 2.5806 no . .
C9 H4 3.2711 no . .
C9 H5 3.3036 no . .
C9 H7 3.2812 no . .
C9 H22C 2.8731 no . .
C10 H3 3.2521 no . .
C10 H6 3.2629 no . .
C10 H22C 3.4909 no . .
C11 H7 2.5264 no . .
C11 H22C 3.5759 no . .
C11 H28 3.0836 no . .
C12 H1A 2.8630 no . .
C12 H1B 2.4714 no . .
C12 H14 2.6915 no . .
C12 H23A 2.4805 no . .
C12 H23B 3.2382 no . .
C13 H1B 2.6577 no . .
C13 H15 3.2435 no . .
C13 H29A 3.5041 no . .
C13 H29C 3.5155 no . .
C14 H12A 2.6858 no . .
C14 H12B 2.8712 no . .
C15 H16 2.6822 no . .
C16 H15 2.6832 no . .
C16 H18 3.2488 no . .
C18 H16 3.2582 no . .
C18 H22A 2.7286 no . .
C18 H22B 2.7313 no . .
C19 H17 3.2617 no . .
C19 H22A 2.5865 no . .
C19 H22B 2.6461 no . .
C19 H22C 3.2029 no . .
C19 H29C 3.4388 no . .
C20 H15 3.2876 no . .
C20 H16 3.3032 no . .
C20 H18 3.2681 no . .
C20 H29C 2.9697 no . .
C21 H14 3.2657 no . .
C21 H17 3.2566 no . .
C21 H29C 3.4467 no . .
C22 H18 2.4927 no . .
C23 H1A 2.5021 no . .
C23 H1B 3.2522 no . .
C23 H12A 2.7868 no . .
C23 H12B 2.4844 no . .
C23 H25 2.6864 no . .
C24 H12B 2.7894 no . .
C24 H26 3.2477 no . .
C24 H28 3.1617 no . .
C25 H23A 2.6384 no . .
C25 H23B 2.9172 no . .
C25 H27 3.2437 no . .
C26 H28 3.2255 no . .
C27 H25 3.2431 no . .
C28 H11C 3.1815 no . .
C28 H26 3.2348 no . .
C28 H29A 2.9812 no . .
C29 H28 2.9845 no . .
C30 H32 2.6892 no . .
C30 H41A 2.8719 no . .
C30 H41B 2.4749 no . .
C30 H52A 2.4975 no . .
C30 H52B 3.2491 no . .
C31 H33 3.2551 no . .
C31 H41B 2.6539 no . .
C31 H58B 3.2992 no . .
C32 H30A 2.6920 no . .
C32 H30B 2.8614 no . .
C33 H34 2.6753 no . .
C34 H33 2.6742 no . .
C34 H36 3.2613 no . .
C36 H34 3.2732 no . .
C36 H40B 2.7183 no . .
C36 H40C 2.7532 no . .
C37 H35 3.2688 no . .
C37 H40A 3.1975 no . .
C37 H40B 2.5916 no . .
C37 H40C 2.6453 no . .
C37 H58A 3.4203 no . .
C38 H33 3.2907 no . .
C38 H34 3.3104 no . .
C38 H36 3.2727 no . .
C38 H58A 3.0044 no . .
C39 H32 3.2719 no . .
C39 H35 3.2503 no . .
C39 H58A 3.4809 no . .
C40 H36 2.4978 no . .
C41 H30A 2.5741 no . .
C41 H30B 3.2838 no . .
C41 H43 2.6933 no . .
C41 H52A 2.8575 no . .
C41 H52B 2.4523 no . .
C42 H44 3.2453 no . .
C42 H52B 2.7927 no . .
C43 H41A 2.6638 no . .
C43 H41B 2.8922 no . .
C44 H45 2.6876 no . .
C45 H44 2.6753 no . .
C45 H47 3.2616 no . .
C47 H40A 3.1530 no . .
C47 H45 3.2679 no . .
C47 H51A 2.6958 no . .
C47 H51C 2.8016 no . .
C48 H40A 2.7108 no . .
C48 H46 3.2543 no . .
C48 H51A 2.6137 no . .
C48 H51B 3.2103 no . .
C48 H51C 2.6394 no . .
C49 H40A 2.8857 no . .
C49 H44 3.2578 no . .
C49 H45 3.2913 no . .
C49 H47 3.2774 no . .
C50 H40A 3.4526 no . .
C50 H43 3.2560 no . .
C50 H46 3.2595 no . .
C51 H47 2.5135 no . .
C51 H57 3.0973 no . .
C52 H30A 2.7902 no . .
C52 H30B 2.4951 no . .
C52 H41A 2.4956 no . .
C52 H41B 3.2482 no . .
C52 H54 2.6765 no . .
C53 H30B 2.7595 no . .
C53 H55 3.2464 no . .
C53 H57 3.1635 no . .
C54 H52A 2.6323 no . .
C54 H52B 2.9221 no . .
C54 H56 3.2297 no . .
C55 H57 3.2331 no . .
C56 H54 3.2287 no . .
C57 H51B 3.1545 no . .
C57 H55 3.2451 no . .
C57 H58B 3.1491 no . .
C57 H58C 3.5258 no . .
C58 H57 3.0342 no . .
H1A H3 2.5235 no . .
H1A H12A 2.6833 no . .
H1A H23A 2.6779 no . .
H1A H23B 2.3482 no . .
H1B H3 2.9510 no . .
H1B H12A 2.4808 no . .
H1B H12B 3.4356 no . .
H1B H23A 3.5865 no . .
H1B H23B 3.4051 no . .
H3 H4 2.3088 no . .
H4 H5 2.5473 no . .
H5 H6 2.3061 no . .
H6 H7 2.3458 no . .
H7 H11A 2.3159 no . .
H7 H11B 2.3102 no . .
H7 H11C 3.4978 no . .
H7 H22C 3.4071 no . .
H11A H28 3.3805 no . .
H11B H22B 3.5749 no . .
H11B H22C 3.1611 no . .
H11C H28 2.3897 no . .
H12A H14 2.5862 no . .
H12A H23A 2.5407 no . .
H12A H23B 3.5026 no . .
H12B H14 2.8859 no . .
H12B H23A 2.4207 no . .
H12B H23B 3.4411 no . .
H12B H29A 3.3691 no . .
H14 H15 2.3156 no . .
H15 H16 2.5337 no . .
H16 H17 2.2993 no . .
H17 H18 2.3360 no . .
H18 H22A 2.3371 no . .
H18 H22B 2.2243 no . .
H18 H22C 3.4623 no . .
H23A H25 2.4894 no . .
H23B H25 3.0054 no . .
H25 H26 2.3365 no . .
H26 H27 2.3468 no . .
H27 H28 2.3171 no . .
H28 H29A 2.8072 no . .
H28 H29B 3.0149 no . .
H30A H32 2.5977 no . .
H30A H41A 2.6970 no . .
H30A H41B 2.4854 no . .
H30A H52A 2.5482 no . .
H30A H52B 3.5232 no . .
H30B H32 2.8664 no . .
H30B H41B 3.4392 no . .
H30B H52A 2.4591 no . .
H30B H52B 3.4542 no . .
H30B H58B 3.2887 no . .
H32 H33 2.3287 no . .
H33 H34 2.5237 no . .
H34 H35 2.3009 no . .
H35 H36 2.3428 no . .
H36 H40A 3.4690 no . .
H36 H40B 2.3092 no . .
H36 H40C 2.2641 no . .
H40A H51A 3.5689 no . .
H41A H43 2.5333 no . .
H41A H52A 2.6448 no . .
H41A H52B 2.3602 no . .
H41B H43 2.9449 no . .
H41B H52A 3.5666 no . .
H41B H52B 3.4094 no . .
H43 H44 2.3104 no . .
H44 H45 2.5366 no . .
H45 H46 2.3004 no . .
H46 H47 2.3445 no . .
H47 H51A 2.2144 no . .
H47 H51B 3.4815 no . .
H47 H51C 2.3894 no . .
H51B H57 2.3924 no . .
H51C H57 3.3696 no . .
H52A H54 2.4745 no . .
H52B H54 3.0107 no . .
H54 H55 2.3336 no . .
H55 H56 2.3474 no . .
H56 H57 2.3185 no . .
H57 H58B 2.9774 no . .
H57 H58C 2.9313 no . .
Cl1 H11B 3.5048 no . .
Cl1 H22B 3.4672 no . .
Cl1 H29B 3.5935 no . .
Cl1 H30A 3.3569 no . 2_766
Cl1 H35 3.2960 no . .
Cl1 H36 3.5933 no . .
Cl1 H41A 3.1952 no . 2_766
Cl1 H41B 2.9470 no . 2_766
Cl1 H52A 3.5480 no . 1_545
Cl1 H52B 2.9573 no . 1_545
Cl2 H1A 3.3127 no . .
Cl2 H1B 2.9620 no . .
Cl2 H12A 3.4605 no . .
Cl2 H22A 3.0235 no . 2_765
Cl2 H23B 3.1021 no . 2_665
Cl2 H51A 3.3087 no . 2_765
Cl2 H51B 3.2806 no . 2_765
Cl2 H58C 3.5571 no . 2_765
Cl3 H6 3.4642 no . 2_666
Cl3 H30A 3.3065 no . 2_766
Cl3 H30B 3.2412 no . 2_766
Cl3 H33 3.1579 no . 1_455
Cl3 H34 3.5212 no . 1_455
Cl3 H44 3.5673 no . 1_545
Cl3 H45 3.5828 no . 2_666
Cl4 H12A 3.3914 no . .
Cl4 H12B 3.1086 no . .
Cl4 H15 3.2281 no . 2_755
Cl4 H16 3.4349 no . 2_755
Cl4 H17 3.3345 no . 1_455
Cl4 H46 3.5154 no . 1_545
Cl4 H55 3.0525 no . 1_445
Cl4 H56 3.3804 no . 2_765
O1 H58B 3.5741 no . 1_455
O7 H26 2.5417 no . 1_655
O7 H35 2.7378 no . .
O7 H41A 2.8571 no . 2_766
O7 H41B 2.7191 no . 2_766
O7 H43 3.1316 no . 2_766
O7 H52A 2.8082 no . 1_545
O7 H52B 2.9175 no . 1_545
O7 H54 2.8945 no . 1_545
O8 H11C 3.3606 no . .
O8 H29B 2.8186 no . .
O8 H30A 2.6810 no . 2_766
O8 H41A 3.1752 no . 1_545
O8 H41A 2.7655 no . 2_766
O8 H41B 3.0889 no . 2_766
O8 H52A 3.3205 no . 1_545
O8 H52B 2.3960 no . 1_545
O9 H11B 2.6196 no . .
O9 H11C 3.2522 no . .
O9 H22B 3.3085 no . .
O9 H30A 2.9709 no . 2_766
O9 H32 3.3581 no . 2_766
O9 H35 2.7311 no . .
O9 H36 2.5083 no . .
O9 H41A 3.5489 no . 2_766
O9 H41B 2.6667 no . 2_766
O10 H11B 3.5883 no . .
O10 H18 3.2542 no . .
O10 H22B 2.6062 no . .
O10 H29B 3.1701 no . .
O10 H29C 3.0985 no . .
O10 H52B 3.1663 no . 1_545
O11 H22A 3.0050 no . 2_765
O11 H22B 3.3287 no . 2_765
O11 H23B 3.5903 no . 2_665
O11 H40A 3.5587 no . 2_765
O11 H40C 2.6280 no . 2_765
O11 H51A 3.1890 no . 2_765
O11 H51B 3.2648 no . 2_765
O11 H58A 3.3098 no . 2_765
O11 H58C 3.3347 no . 2_765
O12 H1A 2.9262 no . .
O12 H1B 2.8195 no . .
O12 H3 3.1865 no . .
O12 H18 2.5127 no . 2_765
O12 H22A 2.8413 no . 2_765
O12 H22B 3.4969 no . 2_765
O12 H23A 2.7551 no . 2_665
O12 H23B 2.7716 no . 2_665
O12 H25 2.7551 no . 2_665
O13 H1A 2.9914 no . .
O13 H1A 3.5486 no . 2_665
O13 H1B 3.1485 no . .
O13 H12A 2.7306 no . .
O13 H23A 3.5988 no . 2_665
O13 H23B 2.5637 no . 2_665
O13 H51A 3.5420 no . 2_765
O13 H51B 2.8568 no . 2_765
O13 H58C 2.6877 no . 2_765
O14 H1A 3.5509 no . .
O14 H1B 2.5547 no . .
O14 H12A 3.1481 no . .
O14 H14 3.4532 no . .
O14 H22A 2.7927 no . 2_765
O14 H51A 2.7149 no . 2_765
O14 H51B 3.2231 no . 2_765
O15 H6 3.2480 no . 2_666
O15 H30A 3.0259 no . 2_766
O15 H30B 2.7521 no . 2_766
O15 H43 2.9085 no . 1_545
O15 H44 3.5683 no . 1_545
O15 H45 2.8243 no . 2_666
O15 H52A 2.7880 no . 2_766
O15 H54 3.4255 no . 2_766
O16 H6 3.4250 no . 2_666
O16 H7 2.8495 no . 2_666
O16 H11A 3.2654 no . .
O16 H11C 3.1734 no . .
O16 H30A 2.8440 no . 2_766
O16 H30B 2.7131 no . 2_766
O16 H32 2.5915 no . 2_766
O16 H33 2.4669 no . 1_455
O17 H6 2.6688 no . 2_666
O17 H7 2.9689 no . 2_666
O17 H33 2.6339 no . 1_455
O17 H34 2.7863 no . 1_455
O17 H40A 3.0912 no . 2_666
O17 H40B 2.8056 no . 2_666
O17 H45 3.4550 no . 2_666
O18 H27 2.4649 no . .
O18 H28 3.2265 no . .
O18 H33 3.4125 no . 1_455
O18 H34 2.8199 no . 1_455
O18 H44 2.7593 no . 1_545
O18 H44 2.8233 no . 2_666
O18 H45 3.5614 no . 2_666
O19 H11A 3.3928 no . .
O19 H11C 2.4545 no . .
O19 H27 3.3637 no . .
O19 H28 2.6156 no . .
O19 H30A 2.9089 no . 2_766
O19 H30B 3.5533 no . 2_766
O19 H32 3.5710 no . 2_766
O19 H33 3.5676 no . 1_455
O19 H43 3.3573 no . 1_545
O19 H44 3.3087 no . 1_545
O20 H3 3.4860 no . 2_665
O20 H12A 3.1099 no . .
O20 H12B 2.4567 no . .
O20 H17 2.5992 no . 1_455
O20 H23A 2.8461 no . .
O20 H25 3.3258 no . .
O20 H46 3.0120 no . 1_545
O20 H55 2.5300 no . 1_445
O21 H12A 2.7894 no . .
O21 H12B 3.0305 no . .
O21 H14 2.8658 no . .
O21 H15 2.7253 no . 2_755
O21 H16 3.5294 no . 2_755
O21 H51B 3.0095 no . 2_765
O21 H51C 3.3699 no . 2_765
O21 H56 3.2580 no . 2_765
O21 H57 3.2086 no . 2_765
O22 H3 3.5860 no . 2_665
O22 H4 2.7565 no . 2_665
O22 H16 2.9181 no . 1_455
O22 H16 3.0571 no . 2_755
O22 H17 2.8518 no . 1_455
O22 H55 2.9733 no . 1_445
O22 H56 2.9907 no . 1_445
O22 H56 2.4647 no . 2_765
O23 H4 3.4897 no . 1_545
O23 H5 2.7199 no . 1_545
O23 H15 2.7092 no . 2_755
O23 H16 2.9822 no . 2_755
O23 H46 2.8302 no . 1_545
O23 H47 2.7305 no . 1_545
O23 H55 2.8974 no . 1_445
O23 H56 3.4458 no . 1_445
O24 H12A 3.0841 no . .
O24 H12B 2.6446 no . .
O24 H14 2.6755 no . .
O24 H15 2.4388 no . 2_755
O24 H46 3.3108 no . 1_545
O24 H47 2.6550 no . 1_545
O25 H3 3.1057 no . 2_665
O25 H4 2.9764 no . 2_665
O25 H12A 3.0652 no . .
O25 H12B 3.4656 no . .
O25 H17 3.5553 no . 1_455
O25 H51B 3.3599 no . 2_765
O25 H56 2.6651 no . 2_765
O25 H57 2.8522 no . 2_765
O26 H4 3.1615 no . 1_545
O26 H5 3.0466 no . 1_545
O26 H15 3.1180 no . 2_755
O26 H16 2.5604 no . 2_755
O26 H46 3.5848 no . 1_545
O26 H55 2.7207 no . 1_445
O26 H56 2.7816 no . 1_445
O26 H56 3.1808 no . 2_765
O27 H1B 2.7370 no . 1_655
O27 H3 3.5982 no . 1_655
O27 H22A 3.5650 no . 1_655
O27 H22A 3.2388 no . 2_865
O28 H1B 3.5355 no . 1_655
O28 H1B 3.5355 no . 2_865
O28 H22A 3.3006 no . 1_655
O28 H22A 3.3006 no . 2_865
N2 H58B 3.5602 no . 1_455
N2 H58C 2.9544 no . 1_455
N4 H58A 3.5328 no . 1_455
N6 H29B 2.9824 no . 1_565
C2 H58C 3.1409 no . 1_455
C3 H17 3.3640 no . 2_765
C3 H58C 3.4094 no . 1_455
C4 H16 3.4440 no . 2_765
C4 H17 3.5765 no . 2_765
C4 H56 3.3236 no . 1_455
C4 H58C 3.5139 no . 1_455
C5 H56 3.5253 no . 1_455
C5 H58B 3.5697 no . 1_455
C6 H40A 3.3776 no . .
C6 H58B 3.5506 no . 1_455
C7 H40B 3.5202 no . .
C7 H58B 3.2560 no . 1_455
C8 H58B 2.9814 no . 1_455
C8 H58C 3.5498 no . 1_455
C9 H58B 2.9782 no . 1_455
C9 H58C 2.9739 no . 1_455
C10 H58B 3.2599 no . 1_455
C10 H58C 3.3189 no . 1_455
C11 H32 2.9992 no . 2_766
C14 H51A 3.3753 no . 2_765
C14 H51C 3.3640 no . 1_545
C14 H51C 3.5977 no . 2_765
C15 H51C 3.3161 no . 1_545
C16 H4 3.0569 no . 2_765
C16 H55 3.4644 no . 1_545
C16 H56 3.2958 no . 1_545
C17 H3 3.0914 no . 2_765
C17 H4 3.2931 no . 2_765
C17 H55 3.0351 no . 1_545
C18 H25 3.3169 no . 1_655
C22 H40C 3.1454 no . .
C23 H58C 3.5421 no . 1_455
C24 H58A 3.5087 no . 1_455
C25 H18 3.4891 no . 1_455
C26 H35 3.4081 no . 1_455
C26 H45 3.3580 no . 1_545
C26 H54 3.5854 no . 1_445
C27 H34 3.3099 no . 1_455
C27 H45 3.0239 no . 1_545
C28 H45 3.5757 no . 1_545
C29 H52B 3.5825 no . 1_545
C32 H11A 3.2078 no . 1_655
C32 H11A 3.5533 no . 2_766
C32 H11B 3.1914 no . 2_766
C33 H11A 3.2289 no . 1_655
C33 H40B 3.2607 no . 2_766
C34 H27 3.1301 no . 1_655
C34 H40B 3.3406 no . 2_766
C35 H26 3.1543 no . 1_655
C35 H27 3.4966 no . 1_655
C35 H41B 3.3010 no . 2_766
C39 H40B 3.4887 no . 2_766
C40 H22C 3.5572 no . .
C41 H35 3.3357 no . 2_766
C42 H29B 3.1021 no . 1_565
C42 H35 3.5801 no . 2_766
C43 H29B 3.1990 no . 1_565
C44 H29B 3.1799 no . 1_565
C45 H6 3.4419 no . .
C45 H29A 3.1510 no . 1_565
C46 H5 3.4628 no . .
C46 H6 3.1497 no . .
C46 H29A 3.2195 no . 1_565
C47 H29A 3.1897 no . 1_565
C48 H29A 3.0857 no . 1_565
C48 H29B 3.5113 no . 1_565
C48 H29C 3.4295 no . 1_565
C49 H29A 2.9795 no . 1_565
C49 H29B 2.8631 no . 1_565
C49 H29C 3.4173 no . 1_565
C50 H29A 2.9992 no . 1_565
C50 H29B 3.0163 no . 1_565
C51 H14 3.1234 no . 2_765
C55 H5 3.0437 no . 1_655
C55 H16 3.4523 no . 1_565
C55 H17 3.1065 no . 1_565
C55 H46 3.3224 no . 1_655
C56 H4 3.3117 no . 1_655
C56 H5 2.9761 no . 1_655
C56 H16 3.1149 no . 1_565
C58 H23B 3.4073 no . 1_655
H1A Cl2 3.3127 no . .
H1A O12 2.9262 no . .
H1A O13 2.9914 no . .
H1A O13 3.5486 no . 2_665
H1A O14 3.5509 no . .
H1A H1A 3.0105 no . 2_665
H1A H23A 3.2951 no . 2_665
H1A H23B 3.4987 no . 2_665
H1B Cl2 2.9620 no . .
H1B O12 2.8195 no . .
H1B O13 3.1485 no . .
H1B O14 2.5547 no . .
H1B O27 2.7370 no . 1_455
H1B O28 3.5355 no . 1_455
H3 O12 3.1865 no . .
H3 O20 3.4860 no . 2_665
H3 O22 3.5860 no . 2_665
H3 O25 3.1057 no . 2_665
H3 O27 3.5982 no . 1_455
H3 C17 3.0914 no . 2_765
H3 H17 2.6764 no . 2_765
H3 H23A 3.1739 no . 2_665
H4 O22 2.7565 no . 2_665
H4 O23 3.4897 no . 1_565
H4 O25 2.9764 no . 2_665
H4 O26 3.1615 no . 1_565
H4 C16 3.0569 no . 2_765
H4 C17 3.2931 no . 2_765
H4 C56 3.3117 no . 1_455
H4 H16 2.6610 no . 2_765
H4 H17 3.0988 no . 2_765
H4 H56 2.7206 no . 1_455
H5 O23 2.7199 no . 1_565
H5 O26 3.0466 no . 1_565
H5 C46 3.4628 no . .
H5 C55 3.0437 no . 1_455
H5 C56 2.9761 no . 1_455
H5 H46 2.9961 no . .
H5 H47 3.4254 no . .
H5 H55 3.1057 no . 1_455
H5 H56 3.0095 no . 1_455
H6 Cl3 3.4642 no . 2_666
H6 O15 3.2480 no . 2_666
H6 O16 3.4250 no . 2_666
H6 O17 2.6688 no . 2_666
H6 C45 3.4419 no . .
H6 C46 3.1497 no . .
H6 H30B 3.5256 no . 1_455
H6 H40A 3.0219 no . .
H6 H40B 3.5342 no . .
H6 H46 3.1499 no . .
H7 O16 2.8495 no . 2_666
H7 O17 2.9689 no . 2_666
H7 H30B 3.5715 no . 1_455
H7 H33 3.1346 no . 2_766
H7 H40B 3.1011 no . .
H11A O16 3.2654 no . .
H11A O19 3.3928 no . .
H11A C32 3.2078 no . 1_455
H11A C32 3.5533 no . 2_766
H11A C33 3.2289 no . 1_455
H11A H32 3.0826 no . 1_455
H11A H32 2.7337 no . 2_766
H11A H33 3.0925 no . 1_455
H11B Cl1 3.5048 no . .
H11B O9 2.6196 no . .
H11B O10 3.5883 no . .
H11B C32 3.1914 no . 2_766
H11B H32 2.6682 no . 2_766
H11B H33 3.4660 no . 2_766
H11C O8 3.3606 no . .
H11C O9 3.2522 no . .
H11C O16 3.1734 no . .
H11C O19 2.4545 no . .
H11C H32 3.1048 no . 2_766
H12A Cl2 3.4605 no . .
H12A Cl4 3.3914 no . .
H12A O13 2.7306 no . .
H12A O14 3.1481 no . .
H12A O20 3.1099 no . .
H12A O21 2.7894 no . .
H12A O24 3.0841 no . .
H12A O25 3.0652 no . .
H12B Cl4 3.1086 no . .
H12B O20 2.4567 no . .
H12B O21 3.0305 no . .
H12B O24 2.6446 no . .
H12B O25 3.4656 no . .
H14 O14 3.4532 no . .
H14 O21 2.8658 no . .
H14 O24 2.6755 no . .
H14 C51 3.1234 no . 2_765
H14 H14 3.5711 no . 2_755
H14 H15 3.5116 no . 2_755
H14 H51A 2.9242 no . 2_765
H14 H51B 3.0936 no . 2_765
H14 H51C 3.2883 no . 1_545
H14 H51C 2.8260 no . 2_765
H15 Cl4 3.2281 no . 2_755
H15 O21 2.7253 no . 2_755
H15 O23 2.7092 no . 2_755
H15 O24 2.4388 no . 2_755
H15 O26 3.1180 no . 2_755
H15 H14 3.5116 no . 2_755
H15 H47 3.4607 no . 2_765
H15 H51A 3.5087 no . 2_765
H15 H51C 3.1871 no . 1_545
H16 Cl4 3.4349 no . 2_755
H16 O21 3.5294 no . 2_755
H16 O22 2.9181 no . 1_655
H16 O22 3.0571 no . 2_755
H16 O23 2.9822 no . 2_755
H16 O26 2.5604 no . 2_755
H16 C4 3.4440 no . 2_765
H16 C55 3.4523 no . 1_545
H16 C56 3.1149 no . 1_545
H16 H4 2.6610 no . 2_765
H16 H55 3.3668 no . 1_545
H16 H56 2.7290 no . 1_545
H17 Cl4 3.3345 no . 1_655
H17 O20 2.5992 no . 1_655
H17 O22 2.8518 no . 1_655
H17 O25 3.5553 no . 1_655
H17 C3 3.3640 no . 2_765
H17 C4 3.5765 no . 2_765
H17 C55 3.1065 no . 1_545
H17 H3 2.6764 no . 2_765
H17 H4 3.0988 no . 2_765
H17 H25 3.1595 no . 1_655
H17 H55 2.5601 no . 1_545
H18 O10 3.2542 no . .
H18 O12 2.5127 no . 2_765
H18 C25 3.4891 no . 1_655
H18 H25 2.5588 no . 1_655
H22A Cl2 3.0235 no . 2_765
H22A O11 3.0050 no . 2_765
H22A O12 2.8413 no . 2_765
H22A O14 2.7927 no . 2_765
H22A O27 3.5650 no . 1_455
H22A O27 3.2388 no . 2_865
H22A O28 3.3006 no . 1_455
H22A H40C 3.2865 no . .
H22B Cl1 3.4672 no . .
H22B O9 3.3085 no . .
H22B O10 2.6062 no . .
H22B O11 3.3287 no . 2_765
H22B O12 3.4969 no . 2_765
H22B H36 3.1654 no . .
H22B H40C 2.9213 no . .
H22C C40 3.5572 no . .
H22C H40C 2.7260 no . .
H23A O12 2.7551 no . 2_665
H23A O13 3.5988 no . 2_665
H23A O20 2.8461 no . .
H23A H1A 3.2951 no . 2_665
H23A H3 3.1739 no . 2_665
H23B Cl2 3.1021 no . 2_665
H23B O11 3.5903 no . 2_665
H23B O12 2.7716 no . 2_665
H23B O13 2.5637 no . 2_665
H23B C58 3.4073 no . 1_455
H23B H1A 3.4987 no . 2_665
H23B H58A 3.2666 no . 1_455
H23B H58C 2.6967 no . 1_455
H25 O12 2.7551 no . 2_665
H25 O20 3.3258 no . .
H25 C18 3.3169 no . 1_455
H25 H17 3.1595 no . 1_455
H25 H18 2.5588 no . 1_455
H26 O7 2.5417 no . 1_455
H26 C35 3.1543 no . 1_455
H26 H35 2.8390 no . 1_455
H26 H45 3.5145 no . 1_545
H26 H54 3.0487 no . 1_445
H27 O18 2.4649 no . .
H27 O19 3.3637 no . .
H27 C34 3.1301 no . 1_455
H27 C35 3.4966 no . 1_455
H27 H34 2.7467 no . 1_455
H27 H35 3.4032 no . 1_455
H27 H44 3.1670 no . 1_545
H27 H45 2.9527 no . 1_545
H28 O18 3.2265 no . .
H28 O19 2.6156 no . .
H29A C45 3.1510 no . 1_545
H29A C46 3.2195 no . 1_545
H29A C47 3.1897 no . 1_545
H29A C48 3.0857 no . 1_545
H29A C49 2.9795 no . 1_545
H29A C50 2.9992 no . 1_545
H29B Cl1 3.5935 no . .
H29B O8 2.8186 no . .
H29B O10 3.1701 no . .
H29B N6 2.9824 no . 1_545
H29B C42 3.1021 no . 1_545
H29B C43 3.1990 no . 1_545
H29B C44 3.1799 no . 1_545
H29B C48 3.5113 no . 1_545
H29B C49 2.8631 no . 1_545
H29B C50 3.0163 no . 1_545
H29B H52B 2.9305 no . 1_545
H29C O10 3.0985 no . .
H29C C48 3.4295 no . 1_545
H29C C49 3.4173 no . 1_545
H29C H52B 3.3742 no . 1_545
H30A Cl1 3.3569 no . 2_766
H30A Cl3 3.3065 no . 2_766
H30A O8 2.6810 no . 2_766
H30A O9 2.9709 no . 2_766
H30A O15 3.0259 no . 2_766
H30A O16 2.8440 no . 2_766
H30A O19 2.9089 no . 2_766
H30B Cl3 3.2412 no . 2_766
H30B O15 2.7521 no . 2_766
H30B O16 2.7131 no . 2_766
H30B O19 3.5533 no . 2_766
H30B H6 3.5256 no . 1_655
H30B H7 3.5715 no . 1_655
H32 O9 3.3581 no . 2_766
H32 O16 2.5915 no . 2_766
H32 O19 3.5710 no . 2_766
H32 C11 2.9992 no . 2_766
H32 H11A 3.0826 no . 1_655
H32 H11A 2.7337 no . 2_766
H32 H11B 2.6682 no . 2_766
H32 H11C 3.1048 no . 2_766
H33 Cl3 3.1579 no . 1_655
H33 O16 2.4669 no . 1_655
H33 O17 2.6339 no . 1_655
H33 O18 3.4125 no . 1_655
H33 O19 3.5676 no . 1_655
H33 H7 3.1346 no . 2_766
H33 H11A 3.0925 no . 1_655
H33 H11B 3.4660 no . 2_766
H33 H40B 2.9456 no . 2_766
H34 Cl3 3.5212 no . 1_655
H34 O17 2.7863 no . 1_655
H34 O18 2.8199 no . 1_655
H34 C27 3.3099 no . 1_655
H34 H27 2.7467 no . 1_655
H34 H40B 2.9972 no . 2_766
H35 Cl1 3.2960 no . .
H35 O7 2.7378 no . .
H35 O9 2.7311 no . .
H35 C26 3.4081 no . 1_655
H35 C41 3.3357 no . 2_766
H35 C42 3.5801 no . 2_766
H35 H26 2.8390 no . 1_655
H35 H27 3.4032 no . 1_655
H35 H41B 2.4681 no . 2_766
H36 Cl1 3.5933 no . .
H36 O9 2.5083 no . .
H36 H22B 3.1654 no . .
H40A O11 3.5587 no . 2_765
H40A O17 3.0912 no . 2_666
H40A C6 3.3776 no . .
H40A H6 3.0219 no . .
H40B O17 2.8056 no . 2_666
H40B C7 3.5202 no . .
H40B C33 3.2607 no . 2_766
H40B C34 3.3406 no . 2_766
H40B C39 3.4887 no . 2_766
H40B H6 3.5342 no . .
H40B H7 3.1011 no . .
H40B H33 2.9456 no . 2_766
H40B H34 2.9972 no . 2_766
H40C O11 2.6280 no . 2_765
H40C C22 3.1454 no . .
H40C H22A 3.2865 no . .
H40C H22B 2.9213 no . .
H40C H22C 2.7260 no . .
H41A Cl1 3.1952 no . 2_766
H41A O7 2.8571 no . 2_766
H41A O8 3.1752 no . 1_565
H41A O8 2.7655 no . 2_766
H41A O9 3.5489 no . 2_766
H41A H41A 3.1058 no . 2_776
H41A H52A 3.3385 no . 2_776
H41B Cl1 2.9470 no . 2_766
H41B O7 2.7191 no . 2_766
H41B O8 3.0889 no . 2_766
H41B O9 2.6667 no . 2_766
H41B C35 3.3010 no . 2_766
H41B H35 2.4681 no . 2_766
H43 O7 3.1316 no . 2_766
H43 O15 2.9085 no . 1_565
H43 O19 3.3573 no . 1_565
H43 H52A 3.2944 no . 2_776
H44 Cl3 3.5673 no . 1_565
H44 O15 3.5683 no . 1_565
H44 O18 2.7593 no . 1_565
H44 O18 2.8233 no . 2_666
H44 O19 3.3087 no . 1_565
H44 H27 3.1670 no . 1_565
H44 H44 2.8096 no . 2_676
H45 Cl3 3.5828 no . 2_666
H45 O15 2.8243 no . 2_666
H45 O17 3.4550 no . 2_666
H45 O18 3.5614 no . 2_666
H45 C26 3.3580 no . 1_565
H45 C27 3.0239 no . 1_565
H45 C28 3.5757 no . 1_565
H45 H26 3.5145 no . 1_565
H45 H27 2.9527 no . 1_565
H45 H54 3.4598 no . 1_455
H46 Cl4 3.5154 no . 1_565
H46 O20 3.0120 no . 1_565
H46 O23 2.8302 no . 1_565
H46 O24 3.3108 no . 1_565
H46 O26 3.5848 no . 1_565
H46 C55 3.3224 no . 1_455
H46 H5 2.9961 no . .
H46 H6 3.1499 no . .
H46 H54 3.4031 no . 1_455
H46 H55 2.8060 no . 1_455
H47 O23 2.7305 no . 1_565
H47 O24 2.6550 no . 1_565
H47 H5 3.4254 no . .
H47 H15 3.4607 no . 2_765
H51A Cl2 3.3087 no . 2_765
H51A O11 3.1890 no . 2_765
H51A O13 3.5420 no . 2_765
H51A O14 2.7149 no . 2_765
H51A C14 3.3753 no . 2_765
H51A H14 2.9242 no . 2_765
H51A H15 3.5087 no . 2_765
H51B Cl2 3.2806 no . 2_765
H51B O11 3.2648 no . 2_765
H51B O13 2.8568 no . 2_765
H51B O14 3.2231 no . 2_765
H51B O21 3.0095 no . 2_765
H51B O25 3.3599 no . 2_765
H51B H14 3.0936 no . 2_765
H51C O21 3.3699 no . 2_765
H51C C14 3.3640 no . 1_565
H51C C14 3.5977 no . 2_765
H51C C15 3.3161 no . 1_565
H51C H14 3.2883 no . 1_565
H51C H14 2.8260 no . 2_765
H51C H15 3.1871 no . 1_565
H52A Cl1 3.5480 no . 1_565
H52A O7 2.8082 no . 1_565
H52A O8 3.3205 no . 1_565
H52A O15 2.7880 no . 2_766
H52A H41A 3.3385 no . 2_776
H52A H43 3.2944 no . 2_776
H52B Cl1 2.9573 no . 1_565
H52B O7 2.9175 no . 1_565
H52B O8 2.3960 no . 1_565
H52B O10 3.1663 no . 1_565
H52B C29 3.5825 no . 1_565
H52B H29B 2.9305 no . 1_565
H52B H29C 3.3742 no . 1_565
H54 O7 2.8945 no . 1_565
H54 O15 3.4255 no . 2_766
H54 C26 3.5854 no . 1_665
H54 H26 3.0487 no . 1_665
H54 H45 3.4598 no . 1_655
H54 H46 3.4031 no . 1_655
H55 Cl4 3.0525 no . 1_665
H55 O20 2.5300 no . 1_665
H55 O22 2.9733 no . 1_665
H55 O23 2.8974 no . 1_665
H55 O26 2.7207 no . 1_665
H55 C16 3.4644 no . 1_565
H55 C17 3.0351 no . 1_565
H55 H5 3.1057 no . 1_655
H55 H16 3.3668 no . 1_565
H55 H17 2.5601 no . 1_565
H55 H46 2.8060 no . 1_655
H56 Cl4 3.3804 no . 2_765
H56 O21 3.2580 no . 2_765
H56 O22 2.9907 no . 1_665
H56 O22 2.4647 no . 2_765
H56 O23 3.4458 no . 1_665
H56 O25 2.6651 no . 2_765
H56 O26 2.7816 no . 1_665
H56 O26 3.1808 no . 2_765
H56 C4 3.3236 no . 1_655
H56 C5 3.5253 no . 1_655
H56 C16 3.2958 no . 1_565
H56 H4 2.7206 no . 1_655
H56 H5 3.0095 no . 1_655
H56 H16 2.7290 no . 1_565
H57 O21 3.2086 no . 2_765
H57 O25 2.8522 no . 2_765
H58A O11 3.3098 no . 2_765
H58A N4 3.5328 no . 1_655
H58A C24 3.5087 no . 1_655
H58A H23B 3.2666 no . 1_655
H58B O1 3.5741 no . 1_655
H58B N2 3.5602 no . 1_655
H58B C5 3.5697 no . 1_655
H58B C6 3.5506 no . 1_655
H58B C7 3.2560 no . 1_655
H58B C8 2.9814 no . 1_655
H58B C9 2.9782 no . 1_655
H58B C10 3.2599 no . 1_655
H58C Cl2 3.5571 no . 2_765
H58C O11 3.3347 no . 2_765
H58C O13 2.6877 no . 2_765
H58C N2 2.9544 no . 1_655
H58C C2 3.1409 no . 1_655
H58C C3 3.4094 no . 1_655
H58C C4 3.5139 no . 1_655
H58C C8 3.5498 no . 1_655
H58C C9 2.9739 no . 1_655
H58C C10 3.3189 no . 1_655
H58C C23 3.5421 no . 1_655
H58C H23B 2.6967 no . 1_655

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

#==============================================================================
# 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_8-MeOBQPA-Cd(ClO4)2-150122
_database_code_depnum_ccdc_archive 'CCDC 1046753'
_audit_update_record             
;
2015-02-02 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H34 Cd Cl2 N4 O12'
_chemical_formula_moiety         'C30 H34 Cd Cl2 N4 O12'
_chemical_formula_weight         825.93
_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_
_symmetry_equiv_pos_site_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                   17.838(3)
_cell_length_b                   11.9318(16)
_cell_length_c                   15.668(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.0190(17)
_cell_angle_gamma                90.0000
_cell_volume                     3309.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9185
_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          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680.00
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.837

#==============================================================================
# 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            25209
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_full        27.490
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7549
_reflns_number_gt                6716
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1149
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7549
_refine_ls_number_parameters     446
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0575P)²+6.8903P] 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         1.63
_refine_diff_density_min         -1.47
_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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.242749(12) 0.137186(18) 0.722961(14) 0.02458(9) Uani 1 4 d . . .
Cl1 Cl 0.47966(7) -0.27359(8) 0.64478(6) 0.0464(2) Uani 1 4 d . . .
Cl2 Cl 0.14143(5) -0.27156(8) 0.75235(5) 0.03647(19) Uani 1 4 d . . .
O1 O 0.12931(13) 0.24658(19) 0.66153(15) 0.0322(5) Uani 1 4 d . . .
O2 O 0.13752(13) 0.0716(2) 0.81109(15) 0.0327(5) Uani 1 4 d . . .
O3 O 0.25541(15) 0.2737(2) 0.83069(15) 0.0374(6) Uani 1 4 d . . .
O4 O 0.5009(2) -0.3700(2) 0.6014(2) 0.0574(8) Uani 1 4 d . . .
O5 O 0.4775(2) -0.1768(3) 0.5910(2) 0.0578(8) Uani 1 4 d . . .
O6 O 0.5209(3) -0.2558(4) 0.7240(3) 0.113(2) Uani 1 4 d . . .
O7 O 0.4012(2) -0.2898(3) 0.6632(3) 0.0738(11) Uani 1 4 d . . .
O8 O 0.1488(3) -0.2005(5) 0.6830(3) 0.1031(18) Uani 1 4 d . . .
O9 O 0.2124(2) -0.2828(3) 0.8022(3) 0.0874(14) Uani 1 4 d . . .
O10 O 0.1127(2) -0.3788(3) 0.7226(2) 0.0602(9) Uani 1 4 d . . .
O11 O 0.0903(3) -0.2277(4) 0.8045(4) 0.124(2) Uani 1 4 d . . .
O12 O 0.3689(2) 0.0807(3) 0.3737(2) 0.0614(8) Uani 1 4 d . . .
N1 N 0.33437(15) 0.0196(2) 0.66211(17) 0.0269(5) Uani 1 4 d . . .
N2 N 0.18594(15) 0.0625(2) 0.59751(17) 0.0258(5) Uani 1 4 d . . .
N3 N 0.27798(16) -0.0050(2) 0.81649(17) 0.0288(6) Uani 1 4 d . . .
N4 N 0.31989(16) 0.2544(2) 0.65521(18) 0.0291(6) Uani 1 4 d . . .
C1 C 0.28835(18) -0.0715(3) 0.6190(2) 0.0281(6) Uani 1 4 d . . .
C2 C 0.21885(18) -0.0248(3) 0.5662(2) 0.0265(6) Uani 1 4 d . . .
C3 C 0.1893(2) -0.0749(3) 0.4873(2) 0.0336(7) Uani 1 4 d . . .
C4 C 0.1259(2) -0.0314(3) 0.4425(2) 0.0357(7) Uani 1 4 d . . .
C5 C 0.0242(2) 0.1134(3) 0.4305(2) 0.0380(8) Uani 1 4 d . . .
C6 C -0.0066(2) 0.2054(3) 0.4664(3) 0.0400(8) Uani 1 4 d . . .
C7 C 0.0266(2) 0.2526(3) 0.5445(2) 0.0353(7) Uani 1 4 d . . .
C8 C 0.09131(18) 0.2060(3) 0.5866(2) 0.0289(6) Uani 1 4 d . . .
C9 C 0.12293(18) 0.1084(3) 0.5527(2) 0.0269(6) Uani 1 4 d . . .
C10 C 0.08989(19) 0.0629(3) 0.4739(2) 0.0321(7) Uani 1 4 d . . .
C11 C 0.1011(3) 0.3473(3) 0.6967(3) 0.0432(9) Uani 1 4 d . . .
C12 C 0.38613(19) -0.0185(3) 0.7368(2) 0.0325(7) Uani 1 4 d . . .
C13 C 0.3440(2) -0.0516(3) 0.8113(2) 0.0321(7) Uani 1 4 d . . .
C14 C 0.3770(2) -0.1281(3) 0.8737(3) 0.0410(9) Uani 1 4 d . . .
C15 C 0.3403(3) -0.1502(3) 0.9432(3) 0.0428(9) Uani 1 4 d . . .
C16 C 0.2264(3) -0.1228(3) 1.0202(3) 0.0469(10) Uani 1 4 d . . .
C17 C 0.1577(3) -0.0763(3) 1.0204(2) 0.0482(10) Uani 1 4 d . . .
C18 C 0.1247(3) -0.0094(3) 0.9510(2) 0.0414(9) Uani 1 4 d . . .
C19 C 0.1641(2) 0.0111(3) 0.8828(2) 0.0332(7) Uani 1 4 d . . .
C20 C 0.2383(2) -0.0317(3) 0.8832(2) 0.0311(7) Uani 1 4 d . . .
C21 C 0.2691(2) -0.1024(3) 0.9510(2) 0.0380(8) Uani 1 4 d . . .
C22 C 0.0573(2) 0.0886(3) 0.7966(3) 0.0396(8) Uani 1 4 d . . .
C23 C 0.3743(2) 0.0828(3) 0.6008(2) 0.0335(7) Uani 1 4 d . . .
C24 C 0.37111(18) 0.2090(3) 0.6104(2) 0.0278(6) Uani 1 4 d . . .
C25 C 0.4196(2) 0.2746(3) 0.5685(2) 0.0359(7) Uani 1 4 d . . .
C26 C 0.4154(2) 0.3891(3) 0.5729(3) 0.0417(8) Uani 1 4 d . . .
C27 C 0.3626(2) 0.4368(3) 0.6193(3) 0.0408(8) Uani 1 4 d . . .
C28 C 0.3159(2) 0.3670(3) 0.6591(2) 0.0353(7) Uani 1 4 d . . .
C29 C 0.2352(3) 0.2628(4) 0.9159(3) 0.0450(9) Uani 1 4 d . . .
C30 C 0.3722(4) -0.0356(4) 0.3546(4) 0.0696(14) Uani 1 4 d . . .
H1A H 0.27298 -0.12381 0.66276 0.0338 Uiso 1 4 calc R . .
H1B H 0.31882 -0.11382 0.58126 0.0338 Uiso 1 4 calc R . .
H3 H 0.2135 -0.13816 0.46599 0.0403 Uiso 1 4 calc R . .
H4 H 0.10566 -0.0647 0.38958 0.0429 Uiso 1 4 calc R . .
H5 H 0.00164 0.0842 0.37702 0.0456 Uiso 1 4 calc R . .
H6 H -0.05142 0.23794 0.43784 0.0480 Uiso 1 4 calc R . .
H7 H 0.00435 0.31614 0.56798 0.0424 Uiso 1 4 calc R . .
H11A H 0.10155 0.40833 0.65489 0.0518 Uiso 1 4 calc R . .
H11B H 0.13331 0.3674 0.74972 0.0518 Uiso 1 4 calc R . .
H11C H 0.04935 0.33482 0.70944 0.0518 Uiso 1 4 calc R . .
H12A H 0.42219 0.04234 0.75544 0.0390 Uiso 1 4 calc R . .
H12B H 0.41548 -0.08354 0.71991 0.0390 Uiso 1 4 calc R . .
H14 H 0.42376 -0.16326 0.86743 0.0492 Uiso 1 4 calc R . .
H15 H 0.36294 -0.19875 0.98706 0.0514 Uiso 1 4 calc R . .
H16 H 0.24635 -0.16948 1.06662 0.0562 Uiso 1 4 calc R . .
H17 H 0.13062 -0.08857 1.06811 0.0578 Uiso 1 4 calc R . .
H18 H 0.07562 0.02109 0.9517 0.0496 Uiso 1 4 calc R . .
H22A H 0.04359 0.12135 0.73947 0.0475 Uiso 1 4 calc R . .
H22B H 0.04205 0.13951 0.84044 0.0475 Uiso 1 4 calc R . .
H22C H 0.03148 0.01652 0.80002 0.0475 Uiso 1 4 calc R . .
H23A H 0.35234 0.06267 0.54171 0.0402 Uiso 1 4 calc R . .
H23B H 0.42788 0.0592 0.6079 0.0402 Uiso 1 4 calc R . .
H25 H 0.45554 0.24016 0.53682 0.0430 Uiso 1 4 calc R . .
H26 H 0.44821 0.43487 0.54458 0.0500 Uiso 1 4 calc R . .
H27 H 0.35855 0.51592 0.6237 0.0490 Uiso 1 4 calc R . .
H28 H 0.27934 0.39979 0.69072 0.0423 Uiso 1 4 calc R . .
H29A H 0.26624 0.20435 0.94671 0.0539 Uiso 1 4 calc R . .
H29B H 0.18176 0.24232 0.91295 0.0539 Uiso 1 4 calc R . .
H29C H 0.24383 0.33423 0.94638 0.0539 Uiso 1 4 calc R . .
H30A H 0.39624 -0.07583 0.40527 0.0835 Uiso 1 4 calc R . .
H30B H 0.40178 -0.0467 0.30653 0.0835 Uiso 1 4 calc R . .
H30C H 0.32094 -0.06444 0.33896 0.0835 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cd1 O1 2.500(2) yes . .
Cd1 O3 2.337(2) yes . .
Cd1 N1 2.435(3) yes . .
Cd1 N2 2.280(3) yes . .
Cd1 N3 2.279(3) yes . .
Cd1 N4 2.310(3) yes . .
Cl1 O4 1.411(3) yes . .
Cl1 O5 1.427(3) yes . .
Cl1 O6 1.379(5) yes . .
Cl1 O7 1.476(4) yes . .
Cl2 O8 1.396(5) yes . .
Cl2 O9 1.411(4) yes . .
Cl2 O10 1.435(3) yes . .
Cl2 O11 1.398(6) yes . .
O1 C8 1.371(4) yes . .
O1 C11 1.438(5) yes . .
O2 C19 1.370(4) yes . .
O2 C22 1.436(4) yes . .
O3 C29 1.430(5) yes . .
O12 C30 1.423(6) yes . .
N1 C1 1.474(4) yes . .
N1 C12 1.471(4) yes . .
N1 C23 1.471(5) yes . .
N2 C2 1.319(4) yes . .
N2 C9 1.365(4) yes . .
N3 C13 1.313(5) yes . .
N3 C20 1.369(5) yes . .
N4 C24 1.333(4) yes . .
N4 C28 1.347(4) yes . .
C1 C2 1.511(4) yes . .
C2 C3 1.415(4) yes . .
C3 C4 1.359(5) yes . .
C4 C10 1.414(5) yes . .
C5 C6 1.379(6) yes . .
C5 C10 1.415(5) yes . .
C6 C7 1.410(5) yes . .
C7 C8 1.375(5) yes . .
C8 C9 1.424(5) yes . .
C9 C10 1.411(4) yes . .
C12 C13 1.516(5) yes . .
C13 C14 1.412(5) yes . .
C14 C15 1.363(6) yes . .
C15 C21 1.410(6) yes . .
C16 C17 1.345(7) yes . .
C16 C21 1.421(6) yes . .
C17 C18 1.417(5) yes . .
C18 C19 1.370(6) yes . .
C19 C20 1.419(5) yes . .
C20 C21 1.415(5) yes . .
C23 C24 1.515(5) yes . .
C24 C25 1.390(5) yes . .
C25 C26 1.371(5) yes . .
C26 C27 1.380(6) yes . .
C27 C28 1.380(6) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Cd1 O3 85.20(8) yes . . .
O1 Cd1 N1 134.47(8) yes . . .
O1 Cd1 N2 67.57(8) yes . . .
O1 Cd1 N3 141.52(9) yes . . .
O1 Cd1 N4 90.37(9) yes . . .
O3 Cd1 N1 132.40(9) yes . . .
O3 Cd1 N2 152.72(9) yes . . .
O3 Cd1 N3 93.43(9) yes . . .
O3 Cd1 N4 84.22(9) yes . . .
N1 Cd1 N2 71.70(9) yes . . .
N1 Cd1 N3 71.17(10) yes . . .
N1 Cd1 N4 72.73(9) yes . . .
N2 Cd1 N3 108.78(9) yes . . .
N2 Cd1 N4 93.87(10) yes . . .
N3 Cd1 N4 127.83(10) yes . . .
O4 Cl1 O5 111.4(2) yes . . .
O4 Cl1 O6 114.4(3) yes . . .
O4 Cl1 O7 107.7(2) yes . . .
O5 Cl1 O6 112.3(2) yes . . .
O5 Cl1 O7 105.3(2) yes . . .
O6 Cl1 O7 105.0(3) yes . . .
O8 Cl2 O9 109.0(3) yes . . .
O8 Cl2 O10 110.6(2) yes . . .
O8 Cl2 O11 110.9(3) yes . . .
O9 Cl2 O10 110.9(2) yes . . .
O9 Cl2 O11 108.5(3) yes . . .
O10 Cl2 O11 106.9(3) yes . . .
Cd1 O1 C8 115.96(19) yes . . .
Cd1 O1 C11 126.4(2) yes . . .
C8 O1 C11 117.7(3) yes . . .
C19 O2 C22 116.3(3) yes . . .
Cd1 O3 C29 126.7(2) yes . . .
Cd1 N1 C1 103.94(19) yes . . .
Cd1 N1 C12 104.6(2) yes . . .
Cd1 N1 C23 111.17(19) yes . . .
C1 N1 C12 113.4(2) yes . . .
C1 N1 C23 111.5(3) yes . . .
C12 N1 C23 111.8(3) yes . . .
Cd1 N2 C2 117.3(2) yes . . .
Cd1 N2 C9 122.5(2) yes . . .
C2 N2 C9 120.1(3) yes . . .
Cd1 N3 C13 117.0(2) yes . . .
Cd1 N3 C20 122.4(2) yes . . .
C13 N3 C20 120.0(3) yes . . .
Cd1 N4 C24 118.7(2) yes . . .
Cd1 N4 C28 123.0(2) yes . . .
C24 N4 C28 118.2(3) yes . . .
N1 C1 C2 110.7(2) yes . . .
N2 C2 C1 117.4(3) yes . . .
N2 C2 C3 121.6(3) yes . . .
C1 C2 C3 121.1(3) yes . . .
C2 C3 C4 119.2(3) yes . . .
C3 C4 C10 120.6(3) yes . . .
C6 C5 C10 119.4(3) yes . . .
C5 C6 C7 121.8(3) yes . . .
C6 C7 C8 119.6(3) yes . . .
O1 C8 C7 124.5(3) yes . . .
O1 C8 C9 115.5(3) yes . . .
C7 C8 C9 120.0(3) yes . . .
N2 C9 C8 118.4(3) yes . . .
N2 C9 C10 121.7(3) yes . . .
C8 C9 C10 119.9(3) yes . . .
C4 C10 C5 123.8(3) yes . . .
C4 C10 C9 116.9(3) yes . . .
C5 C10 C9 119.3(3) yes . . .
N1 C12 C13 111.8(3) yes . . .
N3 C13 C12 118.1(3) yes . . .
N3 C13 C14 122.1(3) yes . . .
C12 C13 C14 119.8(3) yes . . .
C13 C14 C15 118.6(4) yes . . .
C14 C15 C21 121.1(3) yes . . .
C17 C16 C21 120.3(4) yes . . .
C16 C17 C18 121.6(4) yes . . .
C17 C18 C19 119.7(4) yes . . .
O2 C19 C18 125.0(3) yes . . .
O2 C19 C20 115.0(3) yes . . .
C18 C19 C20 120.0(3) yes . . .
N3 C20 C19 118.8(3) yes . . .
N3 C20 C21 121.5(3) yes . . .
C19 C20 C21 119.6(3) yes . . .
C15 C21 C16 124.7(3) yes . . .
C15 C21 C20 116.5(3) yes . . .
C16 C21 C20 118.7(4) yes . . .
N1 C23 C24 114.7(3) yes . . .
N4 C24 C23 119.5(3) yes . . .
N4 C24 C25 121.8(3) yes . . .
C23 C24 C25 118.7(3) yes . . .
C24 C25 C26 119.7(4) yes . . .
C25 C26 C27 118.9(4) yes . . .
C26 C27 C28 118.5(3) yes . . .
N4 C28 C27 122.9(4) yes . . .
N1 C1 H1A 109.510 no . . .
N1 C1 H1B 109.516 no . . .
C2 C1 H1A 109.502 no . . .
C2 C1 H1B 109.512 no . . .
H1A C1 H1B 108.087 no . . .
C2 C3 H3 120.420 no . . .
C4 C3 H3 120.421 no . . .
C3 C4 H4 119.695 no . . .
C10 C4 H4 119.709 no . . .
C6 C5 H5 120.316 no . . .
C10 C5 H5 120.313 no . . .
C5 C6 H6 119.122 no . . .
C7 C6 H6 119.116 no . . .
C6 C7 H7 120.213 no . . .
C8 C7 H7 120.224 no . . .
O1 C11 H11A 109.468 no . . .
O1 C11 H11B 109.481 no . . .
O1 C11 H11C 109.467 no . . .
H11A C11 H11B 109.470 no . . .
H11A C11 H11C 109.464 no . . .
H11B C11 H11C 109.477 no . . .
N1 C12 H12A 109.267 no . . .
N1 C12 H12B 109.268 no . . .
C13 C12 H12A 109.267 no . . .
C13 C12 H12B 109.272 no . . .
H12A C12 H12B 107.928 no . . .
C13 C14 H14 120.714 no . . .
C15 C14 H14 120.716 no . . .
C14 C15 H15 119.478 no . . .
C21 C15 H15 119.460 no . . .
C17 C16 H16 119.859 no . . .
C21 C16 H16 119.843 no . . .
C16 C17 H17 119.204 no . . .
C18 C17 H17 119.226 no . . .
C17 C18 H18 120.182 no . . .
C19 C18 H18 120.159 no . . .
O2 C22 H22A 109.460 no . . .
O2 C22 H22B 109.474 no . . .
O2 C22 H22C 109.468 no . . .
H22A C22 H22B 109.470 no . . .
H22A C22 H22C 109.477 no . . .
H22B C22 H22C 109.478 no . . .
N1 C23 H23A 108.590 no . . .
N1 C23 H23B 108.589 no . . .
C24 C23 H23A 108.589 no . . .
C24 C23 H23B 108.586 no . . .
H23A C23 H23B 107.548 no . . .
C24 C25 H25 120.153 no . . .
C26 C25 H25 120.153 no . . .
C25 C26 H26 120.535 no . . .
C27 C26 H26 120.548 no . . .
C26 C27 H27 120.742 no . . .
C28 C27 H27 120.745 no . . .
N4 C28 H28 118.559 no . . .
C27 C28 H28 118.547 no . . .
O3 C29 H29A 109.468 no . . .
O3 C29 H29B 109.472 no . . .
O3 C29 H29C 109.472 no . . .
H29A C29 H29B 109.477 no . . .
H29A C29 H29C 109.468 no . . .
H29B C29 H29C 109.470 no . . .
O12 C30 H30A 109.470 no . . .
O12 C30 H30B 109.464 no . . .
O12 C30 H30C 109.477 no . . .
H30A C30 H30B 109.473 no . . .
H30A C30 H30C 109.470 no . . .
H30B C30 H30C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cd1 O3 C29 102.47(19) no . . . .
O3 Cd1 O1 C8 179.11(16) no . . . .
O3 Cd1 O1 C11 -0.26(17) no . . . .
O1 Cd1 N1 C1 -60.64(18) no . . . .
O1 Cd1 N1 C12 -179.80(10) no . . . .
O1 Cd1 N1 C23 59.40(18) no . . . .
N1 Cd1 O1 C8 29.1(2) no . . . .
N1 Cd1 O1 C11 -150.24(15) no . . . .
O1 Cd1 N2 C2 176.2(2) no . . . .
O1 Cd1 N2 C9 -0.11(16) no . . . .
N2 Cd1 O1 C8 0.91(14) no . . . .
N2 Cd1 O1 C11 -178.5(2) no . . . .
O1 Cd1 N3 C13 163.37(12) no . . . .
O1 Cd1 N3 C20 -25.6(3) no . . . .
N3 Cd1 O1 C8 -91.41(19) no . . . .
N3 Cd1 O1 C11 89.2(2) no . . . .
O1 Cd1 N4 C24 -131.51(17) no . . . .
O1 Cd1 N4 C28 48.87(19) no . . . .
N4 Cd1 O1 C8 94.94(15) no . . . .
N4 Cd1 O1 C11 -84.43(17) no . . . .
O3 Cd1 N1 C1 161.82(11) no . . . .
O3 Cd1 N1 C12 42.66(19) no . . . .
O3 Cd1 N1 C23 -78.14(17) no . . . .
N1 Cd1 O3 C29 -106.43(19) no . . . .
O3 Cd1 N2 C2 172.25(15) no . . . .
O3 Cd1 N2 C9 -4.0(3) no . . . .
N2 Cd1 O3 C29 106.1(2) no . . . .
O3 Cd1 N3 C13 -110.03(17) no . . . .
O3 Cd1 N3 C20 61.05(19) no . . . .
N3 Cd1 O3 C29 -38.96(19) no . . . .
O3 Cd1 N4 C24 143.35(18) no . . . .
O3 Cd1 N4 C28 -36.27(18) no . . . .
N4 Cd1 O3 C29 -166.67(19) no . . . .
N1 Cd1 N2 C2 16.97(16) no . . . .
N1 Cd1 N2 C9 -159.3(2) no . . . .
N2 Cd1 N1 C1 -33.22(12) no . . . .
N2 Cd1 N1 C12 -152.39(16) no . . . .
N2 Cd1 N1 C23 86.81(15) no . . . .
N1 Cd1 N3 C13 23.86(15) no . . . .
N1 Cd1 N3 C20 -165.1(2) no . . . .
N3 Cd1 N1 C1 84.88(14) no . . . .
N3 Cd1 N1 C12 -34.29(13) no . . . .
N3 Cd1 N1 C23 -155.09(16) no . . . .
N1 Cd1 N4 C24 5.52(16) no . . . .
N1 Cd1 N4 C28 -174.1(2) no . . . .
N4 Cd1 N1 C1 -133.43(15) no . . . .
N4 Cd1 N1 C12 107.40(15) no . . . .
N4 Cd1 N1 C23 -13.40(13) no . . . .
N2 Cd1 N3 C13 86.06(18) no . . . .
N2 Cd1 N3 C20 -102.86(18) no . . . .
N3 Cd1 N2 C2 -44.9(2) no . . . .
N3 Cd1 N2 C9 138.84(18) no . . . .
N2 Cd1 N4 C24 -63.96(18) no . . . .
N2 Cd1 N4 C28 116.41(19) no . . . .
N4 Cd1 N2 C2 87.35(18) no . . . .
N4 Cd1 N2 C9 -88.91(19) no . . . .
N3 Cd1 N4 C24 53.5(2) no . . . .
N3 Cd1 N4 C28 -126.13(18) no . . . .
N4 Cd1 N3 C13 -24.7(2) no . . . .
N4 Cd1 N3 C20 146.39(16) no . . . .
Cd1 O1 C8 C7 178.0(2) no . . . .
Cd1 O1 C8 C9 -1.6(3) no . . . .
C11 O1 C8 C7 -2.6(5) no . . . .
C11 O1 C8 C9 177.9(3) no . . . .
C22 O2 C19 C18 -17.2(4) no . . . .
C22 O2 C19 C20 162.8(3) no . . . .
Cd1 N1 C1 C2 46.3(2) no . . . .
Cd1 N1 C12 C13 42.3(3) no . . . .
Cd1 N1 C23 C24 19.7(3) no . . . .
C1 N1 C12 C13 -70.3(3) no . . . .
C12 N1 C1 C2 159.2(2) no . . . .
C1 N1 C23 C24 135.1(2) no . . . .
C23 N1 C1 C2 -73.6(3) no . . . .
C12 N1 C23 C24 -96.8(3) no . . . .
C23 N1 C12 C13 162.7(2) no . . . .
Cd1 N2 C2 C1 3.7(3) no . . . .
Cd1 N2 C2 C3 -177.98(18) no . . . .
Cd1 N2 C9 C8 -0.7(4) no . . . .
Cd1 N2 C9 C10 178.09(18) no . . . .
C2 N2 C9 C8 -176.9(3) no . . . .
C2 N2 C9 C10 1.9(5) no . . . .
C9 N2 C2 C1 -180.0(2) no . . . .
C9 N2 C2 C3 -1.6(5) no . . . .
Cd1 N3 C13 C12 -8.0(3) no . . . .
Cd1 N3 C13 C14 170.09(18) no . . . .
Cd1 N3 C20 C19 15.4(4) no . . . .
Cd1 N3 C20 C21 -165.91(17) no . . . .
C13 N3 C20 C19 -173.8(3) no . . . .
C13 N3 C20 C21 4.9(4) no . . . .
C20 N3 C13 C12 -179.4(2) no . . . .
C20 N3 C13 C14 -1.2(4) no . . . .
Cd1 N4 C24 C23 3.6(3) no . . . .
Cd1 N4 C24 C25 -179.65(17) no . . . .
Cd1 N4 C28 C27 179.32(19) no . . . .
C24 N4 C28 C27 -0.3(5) no . . . .
C28 N4 C24 C23 -176.8(3) no . . . .
C28 N4 C24 C25 -0.0(4) no . . . .
N1 C1 C2 N2 -36.7(4) no . . . .
N1 C1 C2 C3 144.9(3) no . . . .
N2 C2 C3 C4 0.6(5) no . . . .
C1 C2 C3 C4 178.9(3) no . . . .
C2 C3 C4 C10 0.2(5) no . . . .
C3 C4 C10 C5 179.3(3) no . . . .
C3 C4 C10 C9 0.1(5) no . . . .
C6 C5 C10 C4 -179.9(3) no . . . .
C6 C5 C10 C9 -0.7(5) no . . . .
C10 C5 C6 C7 1.6(6) no . . . .
C5 C6 C7 C8 -0.2(6) no . . . .
C6 C7 C8 O1 178.2(3) no . . . .
C6 C7 C8 C9 -2.2(5) no . . . .
O1 C8 C9 N2 1.5(4) no . . . .
O1 C8 C9 C10 -177.3(2) no . . . .
C7 C8 C9 N2 -178.1(3) no . . . .
C7 C8 C9 C10 3.1(5) no . . . .
N2 C9 C10 C4 -1.2(5) no . . . .
N2 C9 C10 C5 179.6(3) no . . . .
C8 C9 C10 C4 177.6(3) no . . . .
C8 C9 C10 C5 -1.7(5) no . . . .
N1 C12 C13 N3 -26.2(4) no . . . .
N1 C12 C13 C14 155.6(2) no . . . .
N3 C13 C14 C15 -2.7(5) no . . . .
C12 C13 C14 C15 175.4(3) no . . . .
C13 C14 C15 C21 3.0(5) no . . . .
C14 C15 C21 C16 178.6(3) no . . . .
C14 C15 C21 C20 0.5(5) no . . . .
C17 C16 C21 C15 -177.5(3) no . . . .
C17 C16 C21 C20 0.6(5) no . . . .
C21 C16 C17 C18 2.3(6) no . . . .
C16 C17 C18 C19 -1.6(6) no . . . .
C17 C18 C19 O2 178.0(3) no . . . .
C17 C18 C19 C20 -1.9(5) no . . . .
O2 C19 C20 N3 3.5(4) no . . . .
O2 C19 C20 C21 -175.3(2) no . . . .
C18 C19 C20 N3 -176.5(3) no . . . .
C18 C19 C20 C21 4.7(5) no . . . .
N3 C20 C21 C15 -4.5(5) no . . . .
N3 C20 C21 C16 177.3(3) no . . . .
C19 C20 C21 C15 174.2(3) no . . . .
C19 C20 C21 C16 -4.0(5) no . . . .
N1 C23 C24 N4 -16.5(4) no . . . .
N1 C23 C24 C25 166.6(2) no . . . .
N4 C24 C25 C26 0.2(5) no . . . .
C23 C24 C25 C26 177.0(3) no . . . .
C24 C25 C26 C27 -0.0(5) no . . . .
C25 C26 C27 C28 -0.2(5) no . . . .
C26 C27 C28 N4 0.4(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cd1 O2 2.584(2) no . .
Cd1 C19 3.370(4) no . .
O1 O2 3.129(3) no . .
O1 C22 3.217(5) no . .
O2 O3 3.190(3) no . .
O2 N2 3.558(4) no . .
O2 N3 2.659(4) no . .
O2 C29 3.200(5) no . .
O3 C11 3.367(5) no . .
O3 C28 3.215(5) no . .
N2 C4 2.769(4) no . .
N2 C23 3.362(5) no . .
N3 C1 3.221(4) no . .
N3 C15 2.764(5) no . .
N4 C26 2.771(5) no . .
C1 C13 3.063(5) no . .
C2 C10 2.768(4) no . .
C2 C23 3.043(5) no . .
C3 C9 2.745(5) no . .
C5 C8 2.814(5) no . .
C6 C9 2.783(5) no . .
C7 C10 2.816(5) no . .
C7 C11 2.820(5) no . .
C11 C22 3.590(6) no . .
C12 C24 3.352(5) no . .
C13 C21 2.768(5) no . .
C14 C20 2.748(6) no . .
C16 C19 2.800(5) no . .
C17 C20 2.780(6) no . .
C18 C21 2.804(6) no . .
C18 C22 2.820(5) no . .
C19 C29 3.277(5) no . .
C20 C29 3.552(5) no . .
C24 C27 2.727(5) no . .
C25 C28 2.702(5) no . .
Cl1 O12 3.587(4) no . 3_656
O3 O12 2.690(4) no . 4_555
O4 C12 3.518(5) no . 2_646
O4 C15 3.560(5) no . 4_544
O4 C25 3.364(5) no . 3_656
O4 C26 3.259(5) no . 1_545
O4 C26 3.278(6) no . 3_656
O4 C27 3.412(5) no . 1_545
O5 O12 2.959(5) no . 3_656
O5 C12 3.515(5) no . .
O5 C25 3.477(5) no . 3_656
O6 O12 3.362(6) no . 3_656
O6 N4 3.217(6) no . 2_646
O6 C12 3.564(6) no . 2_646
O6 C24 3.065(6) no . 2_646
O6 C25 3.315(6) no . 2_646
O6 C28 3.560(6) no . 2_646
O7 C1 3.313(5) no . .
O7 C12 3.457(5) no . .
O7 C15 3.558(6) no . 4_544
O7 C27 3.388(5) no . 1_545
O8 N2 3.507(6) no . .
O8 C1 3.191(6) no . .
O8 C2 3.142(6) no . .
O8 C3 3.566(6) no . .
O8 C5 3.525(6) no . 3_556
O8 C6 3.235(5) no . 3_556
O9 N3 3.513(5) no . .
O9 C3 3.429(6) no . 4_545
O9 C4 3.600(6) no . 4_545
O9 C14 3.532(6) no . .
O9 C15 3.369(6) no . .
O9 C20 3.265(5) no . .
O9 C21 3.244(5) no . .
O9 C30 3.595(7) no . 4_545
O10 C4 3.588(5) no . 4_545
O10 C11 3.296(5) no . 1_545
O10 C17 3.405(5) no . 4_544
O10 C22 3.035(5) no . 2_546
O11 C7 3.347(7) no . 2_546
O11 C11 3.529(7) no . 2_546
O11 C18 3.476(7) no . .
O11 C19 3.311(6) no . .
O12 Cl1 3.587(4) no . 3_656
O12 O3 2.690(4) no . 4_554
O12 O5 2.959(5) no . 3_656
O12 O6 3.362(6) no . 3_656
O12 C23 3.549(5) no . .
O12 C28 3.436(5) no . 4_554
O12 C29 3.161(6) no . 4_554
N2 O8 3.507(6) no . .
N3 O9 3.513(5) no . .
N4 O6 3.217(6) no . 2_656
C1 O7 3.313(5) no . .
C1 O8 3.191(6) no . .
C2 O8 3.142(6) no . .
C3 O8 3.566(6) no . .
C3 O9 3.429(6) no . 4_544
C4 O9 3.600(6) no . 4_544
C4 O10 3.588(5) no . 4_544
C4 C6 3.409(6) no . 3_556
C5 O8 3.525(6) no . 3_556
C5 C10 3.400(5) no . 3_556
C6 O8 3.235(5) no . 3_556
C6 C4 3.409(6) no . 3_556
C7 O11 3.347(7) no . 2_556
C9 C29 3.467(6) no . 4_554
C10 C5 3.400(5) no . 3_556
C10 C29 3.528(6) no . 4_554
C11 O10 3.296(5) no . 1_565
C11 O11 3.529(7) no . 2_556
C12 O4 3.518(5) no . 2_656
C12 O5 3.515(5) no . .
C12 O6 3.564(6) no . 2_656
C12 O7 3.457(5) no . .
C14 O9 3.532(6) no . .
C15 O4 3.560(5) no . 4_545
C15 O7 3.558(6) no . 4_545
C15 O9 3.369(6) no . .
C16 C27 3.510(6) no . 4_555
C17 O10 3.405(5) no . 4_545
C18 O11 3.476(7) no . .
C19 O11 3.311(6) no . .
C20 O9 3.265(5) no . .
C21 O9 3.244(5) no . .
C21 C27 3.544(5) no . 4_555
C22 O10 3.035(5) no . 2_556
C23 O12 3.549(5) no . .
C24 O6 3.065(6) no . 2_656
C25 O4 3.364(5) no . 3_656
C25 O5 3.477(5) no . 3_656
C25 O6 3.315(6) no . 2_656
C26 O4 3.259(5) no . 1_565
C26 O4 3.278(6) no . 3_656
C27 O4 3.412(5) no . 1_565
C27 O7 3.388(5) no . 1_565
C27 C16 3.510(6) no . 4_554
C27 C21 3.544(5) no . 4_554
C28 O6 3.560(6) no . 2_656
C28 O12 3.436(5) no . 4_555
C29 O12 3.161(6) no . 4_555
C29 C9 3.467(6) no . 4_555
C29 C10 3.528(6) no . 4_555
C30 O9 3.595(7) no . 4_544
Cd1 H1A 3.3170 no . .
Cd1 H11B 3.4252 no . .
Cd1 H12A 3.3745 no . .
Cd1 H22A 3.5983 no . .
Cd1 H28 3.2526 no . .
Cd1 H29A 3.5705 no . .
Cd1 H29B 3.5227 no . .
O1 H7 2.6471 no . .
O1 H22A 2.5531 no . .
O1 H28 3.2271 no . .
O2 H18 2.6515 no . .
O2 H29A 3.3323 no . .
O2 H29B 2.6480 no . .
O3 H11B 2.6320 no . .
O3 H28 2.7356 no . .
N2 H1A 2.8302 no . .
N2 H1B 3.2027 no . .
N2 H3 3.2355 no . .
N2 H23A 3.1951 no . .
N3 H1A 2.7868 no . .
N3 H12A 2.9074 no . .
N3 H12B 3.1766 no . .
N3 H14 3.2338 no . .
N3 H29A 3.2483 no . .
N4 H12A 3.3911 no . .
N4 H23A 2.9974 no . .
N4 H23B 3.1679 no . .
N4 H25 3.2283 no . .
N4 H27 3.2461 no . .
C1 H3 2.7174 no . .
C1 H12A 3.2960 no . .
C1 H12B 2.6048 no . .
C1 H23A 2.3814 no . .
C1 H23B 2.9601 no . .
C2 H4 3.2549 no . .
C2 H23A 2.6700 no . .
C3 H1A 3.0201 no . .
C3 H1B 2.6243 no . .
C3 H23A 3.3573 no . .
C4 H5 2.7047 no . .
C5 H4 2.6950 no . .
C5 H7 3.2874 no . .
C7 H5 3.2923 no . .
C7 H11A 2.7687 no . .
C7 H11C 2.7469 no . .
C7 H22A 3.4124 no . .
C8 H6 3.2571 no . .
C8 H11A 2.6382 no . .
C8 H11B 3.2150 no . .
C8 H11C 2.6421 no . .
C8 H22A 2.8251 no . .
C9 H4 3.2718 no . .
C9 H5 3.2999 no . .
C9 H7 3.2860 no . .
C9 H22A 3.4055 no . .
C10 H3 3.2707 no . .
C10 H6 3.2693 no . .
C11 H7 2.5171 no . .
C11 H22A 2.9899 no . .
C11 H22B 3.5931 no . .
C11 H28 3.2524 no . .
C12 H1A 2.5350 no . .
C12 H1B 2.8214 no . .
C12 H14 2.6992 no . .
C12 H23A 3.1932 no . .
C12 H23B 2.4212 no . .
C13 H1A 2.6534 no . .
C13 H15 3.2487 no . .
C14 H1A 3.5876 no . .
C14 H12A 2.9298 no . .
C14 H12B 2.6393 no . .
C15 H16 2.7183 no . .
C16 H15 2.7089 no . .
C16 H18 3.2594 no . .
C18 H16 3.2677 no . .
C18 H22B 2.7760 no . .
C18 H22C 2.7376 no . .
C18 H29A 3.5945 no . .
C18 H29B 3.2492 no . .
C19 H17 3.2599 no . .
C19 H22A 3.1958 no . .
C19 H22B 2.6785 no . .
C19 H22C 2.5558 no . .
C19 H29A 3.0320 no . .
C19 H29B 2.8102 no . .
C20 H15 3.2679 no . .
C20 H16 3.2993 no . .
C20 H18 3.2767 no . .
C20 H29A 3.0083 no . .
C20 H29B 3.4700 no . .
C21 H14 3.2765 no . .
C21 H17 3.2562 no . .
C22 H11C 3.2357 no . .
C22 H18 2.5428 no . .
C22 H29B 3.2600 no . .
C23 H1A 3.2729 no . .
C23 H1B 2.5499 no . .
C23 H12A 2.5151 no . .
C23 H12B 2.7614 no . .
C23 H25 2.6435 no . .
C24 H12A 3.0726 no . .
C24 H26 3.2505 no . .
C24 H28 3.1540 no . .
C25 H23A 2.8079 no . .
C25 H23B 2.6428 no . .
C25 H27 3.2341 no . .
C26 H28 3.2255 no . .
C27 H25 3.2320 no . .
C28 H26 3.2377 no . .
C29 H11B 3.2380 no . .
H1A H3 3.1401 no . .
H1A H12A 3.4897 no . .
H1A H12B 2.6339 no . .
H1A H23A 3.3478 no . .
H1B H3 2.4589 no . .
H1B H12B 2.6282 no . .
H1B H23A 2.2949 no . .
H1B H23B 2.8324 no . .
H3 H4 2.3106 no . .
H3 H23A 3.5447 no . .
H4 H5 2.5591 no . .
H5 H6 2.3215 no . .
H6 H7 2.3499 no . .
H7 H11A 2.3438 no . .
H7 H11B 3.4890 no . .
H7 H11C 2.2741 no . .
H7 H22A 3.5569 no . .
H11A H28 3.1541 no . .
H11B H22A 3.3382 no . .
H11B H22B 3.5538 no . .
H11B H28 2.8944 no . .
H11B H29B 2.9958 no . .
H11B H29C 3.4717 no . .
H11C H22A 2.5945 no . .
H11C H22B 3.1186 no . .
H12A H14 3.0142 no . .
H12A H23A 3.4359 no . .
H12A H23B 2.3349 no . .
H12B H14 2.4871 no . .
H12B H23A 3.3673 no . .
H12B H23B 2.4748 no . .
H14 H15 2.3166 no . .
H15 H16 2.5758 no . .
H16 H17 2.2817 no . .
H17 H18 2.3588 no . .
H18 H22A 3.5143 no . .
H18 H22B 2.2669 no . .
H18 H22C 2.4111 no . .
H18 H29B 3.3469 no . .
H22B H29B 2.8834 no . .
H23A H25 2.8132 no . .
H23B H25 2.5060 no . .
H25 H26 2.3309 no . .
H26 H27 2.3483 no . .
H27 H28 2.3198 no . .
Cl1 H1B 3.4869 no . .
Cl1 H12A 3.1087 no . 2_646
Cl1 H12B 2.8579 no . .
Cl1 H15 3.0484 no . 4_544
Cl1 H25 3.2241 no . 3_656
Cl1 H27 3.3030 no . 1_545
Cl2 H1A 3.3749 no . .
Cl2 H4 3.0303 no . 4_545
Cl2 H6 3.2325 no . 3_556
Cl2 H17 3.3195 no . 4_544
Cl2 H22A 3.5560 no . 2_546
Cl2 H22B 3.5761 no . 2_546
O4 H12A 2.6934 no . 2_646
O4 H15 2.9764 no . 4_544
O4 H25 2.8478 no . 3_656
O4 H26 2.6248 no . 1_545
O4 H26 2.6769 no . 3_656
O4 H27 2.9382 no . 1_545
O5 H1B 2.9145 no . .
O5 H12B 2.6623 no . .
O5 H15 2.8669 no . 4_544
O5 H23B 2.9734 no . .
O5 H25 2.5678 no . 3_656
O5 H30A 3.3151 no . .
O6 H12A 2.6178 no . 2_646
O6 H12B 2.7819 no . .
O6 H14 3.1983 no . .
O6 H23B 3.4723 no . 2_646
O6 H30B 3.5232 no . 4_545
O7 H1A 3.0243 no . .
O7 H1B 2.7846 no . .
O7 H12B 2.6176 no . .
O7 H14 3.5157 no . .
O7 H15 2.7647 no . 4_544
O7 H16 3.0225 no . 4_544
O7 H27 2.4947 no . 1_545
O7 H30B 2.9737 no . 4_545
O8 H1A 2.4535 no . .
O8 H5 3.0648 no . 3_556
O8 H6 2.4491 no . 3_556
O8 H16 3.0886 no . 4_544
O8 H17 3.0884 no . 4_544
O9 H1A 3.1802 no . .
O9 H3 2.7322 no . 4_545
O9 H4 3.0742 no . 4_545
O9 H30C 2.6699 no . 4_545
O10 H4 2.7196 no . 4_545
O10 H6 3.1091 no . 3_556
O10 H11A 2.7499 no . 1_545
O10 H11B 3.0735 no . 1_545
O10 H11C 3.5966 no . 1_545
O10 H17 2.5101 no . 4_544
O10 H22A 2.9204 no . 2_546
O10 H22B 2.8240 no . 2_546
O10 H22C 2.8416 no . 2_546
O11 H3 3.5254 no . 4_545
O11 H4 2.8100 no . 4_545
O11 H5 3.5462 no . 3_556
O11 H7 2.8179 no . 2_546
O11 H11C 2.5846 no . 2_546
O11 H22A 3.0040 no . 2_546
O11 H22B 3.4548 no . 2_546
O11 H22C 3.0954 no . .
O12 H23A 2.6934 no . .
O12 H25 3.4022 no . .
O12 H28 3.1151 no . 4_554
O12 H29A 3.4278 no . 4_554
O12 H29C 2.8150 no . 4_554
N2 H29C 2.9646 no . 4_554
N4 H29A 3.3265 no . 4_554
N4 H29C 3.5469 no . 4_554
C1 H16 3.2618 no . 4_544
C2 H29C 3.0159 no . 4_554
C3 H6 3.4518 no . 3_556
C3 H16 3.4017 no . 4_544
C3 H29C 3.1235 no . 4_554
C3 H30C 3.5021 no . .
C4 H6 3.4586 no . 3_556
C4 H29C 3.1515 no . 4_554
C5 H11C 3.5991 no . 4_554
C5 H22B 3.3003 no . 4_554
C5 H29B 3.3350 no . 4_554
C6 H4 3.4647 no . 3_556
C6 H17 3.3067 no . 2_556
C6 H18 3.5964 no . 4_554
C6 H22B 2.9142 no . 4_554
C7 H4 3.4999 no . 3_556
C7 H18 3.2381 no . 4_554
C7 H22B 3.4895 no . 4_554
C8 H29B 3.3848 no . 4_554
C9 H5 3.4681 no . 3_556
C9 H29B 3.1037 no . 4_554
C9 H29C 2.9623 no . 4_554
C10 H5 3.4831 no . 3_556
C10 H29B 3.0632 no . 4_554
C10 H29C 3.0860 no . 4_554
C11 H17 3.5892 no . 4_554
C11 H22C 3.1154 no . 2_556
C14 H25 3.5126 no . 2_646
C14 H26 3.3091 no . 2_646
C14 H30A 3.5782 no . 4_545
C15 H1B 3.5988 no . 4_545
C15 H3 3.4367 no . 4_545
C15 H26 3.4767 no . 4_555
C15 H27 3.2322 no . 4_555
C15 H30A 3.4897 no . 4_545
C16 H3 2.9772 no . 4_545
C16 H27 2.9800 no . 4_555
C17 H6 3.0395 no . 2_546
C17 H7 3.3075 no . 2_546
C17 H11A 3.1586 no . 4_555
C18 H7 3.0915 no . 2_546
C18 H11A 3.4867 no . 4_555
C21 H3 3.2682 no . 4_545
C21 H27 3.1418 no . 4_555
C22 H5 3.4724 no . 3_556
C22 H11C 3.5710 no . 2_546
C23 H29C 3.2976 no . 4_554
C24 H29A 3.1584 no . 4_554
C24 H29C 3.2559 no . 4_554
C25 H14 2.9461 no . 2_656
C25 H29A 3.1482 no . 4_554
C26 H14 2.9736 no . 2_656
C26 H29A 3.3084 no . 4_554
C27 H16 3.5032 no . 4_554
C27 H29A 3.4595 no . 4_554
C27 H30B 3.2113 no . 4_555
C28 H29A 3.4448 no . 4_554
C28 H30B 3.3782 no . 4_555
C29 H23A 3.4032 no . 4_555
C30 H23A 3.2166 no . .
C30 H23B 3.5535 no . 3_656
C30 H28 3.3056 no . 4_554
H1A Cl2 3.3749 no . .
H1A O7 3.0243 no . .
H1A O8 2.4535 no . .
H1A O9 3.1802 no . .
H1A H16 2.8988 no . 4_544
H1B Cl1 3.4869 no . .
H1B O5 2.9145 no . .
H1B O7 2.7846 no . .
H1B C15 3.5988 no . 4_544
H1B H15 2.8431 no . 4_544
H1B H16 2.8873 no . 4_544
H1B H30A 3.2629 no . .
H3 O9 2.7322 no . 4_544
H3 O11 3.5254 no . 4_544
H3 C15 3.4367 no . 4_544
H3 C16 2.9772 no . 4_544
H3 C21 3.2682 no . 4_544
H3 H15 3.2843 no . 4_544
H3 H16 2.8056 no . 4_544
H3 H30A 3.5835 no . .
H3 H30C 3.0562 no . .
H4 Cl2 3.0303 no . 4_544
H4 O9 3.0742 no . 4_544
H4 O10 2.7196 no . 4_544
H4 O11 2.8100 no . 4_544
H4 C6 3.4647 no . 3_556
H4 C7 3.4999 no . 3_556
H4 H11B 3.2941 no . 4_554
H4 H22A 3.2121 no . 3_556
H5 O8 3.0648 no . 3_556
H5 O11 3.5462 no . 3_556
H5 C9 3.4681 no . 3_556
H5 C10 3.4831 no . 3_556
H5 C22 3.4724 no . 3_556
H5 H11B 3.3126 no . 4_554
H5 H11C 3.0163 no . 4_554
H5 H22A 3.1044 no . 3_556
H5 H22B 3.4376 no . 4_554
H5 H22C 3.0145 no . 3_556
H6 Cl2 3.2325 no . 3_556
H6 O8 2.4491 no . 3_556
H6 O10 3.1091 no . 3_556
H6 C3 3.4518 no . 3_556
H6 C4 3.4586 no . 3_556
H6 C17 3.0395 no . 2_556
H6 H17 2.5015 no . 2_556
H6 H22B 2.8051 no . 4_554
H7 O11 2.8179 no . 2_556
H7 C17 3.3075 no . 2_556
H7 C18 3.0915 no . 2_556
H7 H17 3.2220 no . 2_556
H7 H18 2.8289 no . 2_556
H7 H18 3.0452 no . 4_554
H7 H22C 3.2749 no . 2_556
H11A O10 2.7499 no . 1_565
H11A C17 3.1586 no . 4_554
H11A C18 3.4867 no . 4_554
H11A H17 2.6296 no . 4_554
H11A H18 3.2708 no . 4_554
H11A H22C 2.8647 no . 2_556
H11B O10 3.0735 no . 1_565
H11B H4 3.2941 no . 4_555
H11B H5 3.3126 no . 4_555
H11B H22C 3.4430 no . 2_556
H11C O10 3.5966 no . 1_565
H11C O11 2.5846 no . 2_556
H11C C5 3.5991 no . 4_555
H11C C22 3.5710 no . 2_556
H11C H5 3.0163 no . 4_555
H11C H22C 2.5979 no . 2_556
H12A Cl1 3.1087 no . 2_656
H12A O4 2.6934 no . 2_656
H12A O6 2.6178 no . 2_656
H12A H30B 3.3986 no . 3_656
H12B Cl1 2.8579 no . .
H12B O5 2.6623 no . .
H12B O6 2.7819 no . .
H12B O7 2.6176 no . .
H14 O6 3.1983 no . .
H14 O7 3.5157 no . .
H14 C25 2.9461 no . 2_646
H14 C26 2.9736 no . 2_646
H14 H25 2.7248 no . 2_646
H14 H26 2.7781 no . 2_646
H14 H30A 3.2179 no . 4_545
H14 H30B 3.5985 no . 4_545
H15 Cl1 3.0484 no . 4_545
H15 O4 2.9764 no . 4_545
H15 O5 2.8669 no . 4_545
H15 O7 2.7647 no . 4_545
H15 H1B 2.8431 no . 4_545
H15 H3 3.2843 no . 4_545
H15 H25 3.3840 no . 2_646
H15 H26 3.5643 no . 4_555
H15 H27 3.0642 no . 4_555
H15 H30A 3.0684 no . 4_545
H16 O7 3.0225 no . 4_545
H16 O8 3.0886 no . 4_545
H16 C1 3.2618 no . 4_545
H16 C3 3.4017 no . 4_545
H16 C27 3.5032 no . 4_555
H16 H1A 2.8988 no . 4_545
H16 H1B 2.8873 no . 4_545
H16 H3 2.8056 no . 4_545
H16 H27 2.7794 no . 4_555
H17 Cl2 3.3195 no . 4_545
H17 O8 3.0884 no . 4_545
H17 O10 2.5101 no . 4_545
H17 C6 3.3067 no . 2_546
H17 C11 3.5892 no . 4_555
H17 H6 2.5015 no . 2_546
H17 H7 3.2220 no . 2_546
H17 H11A 2.6296 no . 4_555
H18 C6 3.5964 no . 4_555
H18 C7 3.2381 no . 4_555
H18 H7 2.8289 no . 2_546
H18 H7 3.0452 no . 4_555
H18 H11A 3.2708 no . 4_555
H18 H18 3.2894 no . 3_557
H22A Cl2 3.5560 no . 2_556
H22A O10 2.9204 no . 2_556
H22A O11 3.0040 no . 2_556
H22A H4 3.2121 no . 3_556
H22A H5 3.1044 no . 3_556
H22B Cl2 3.5761 no . 2_556
H22B O10 2.8240 no . 2_556
H22B O11 3.4548 no . 2_556
H22B C5 3.3003 no . 4_555
H22B C6 2.9142 no . 4_555
H22B C7 3.4895 no . 4_555
H22B H5 3.4376 no . 4_555
H22B H6 2.8051 no . 4_555
H22C O10 2.8416 no . 2_556
H22C O11 3.0954 no . .
H22C C11 3.1154 no . 2_546
H22C H5 3.0145 no . 3_556
H22C H7 3.2749 no . 2_546
H22C H11A 2.8647 no . 2_546
H22C H11B 3.4430 no . 2_546
H22C H11C 2.5979 no . 2_546
H23A O12 2.6934 no . .
H23A C29 3.4032 no . 4_554
H23A C30 3.2166 no . .
H23A H29A 3.4269 no . 4_554
H23A H29C 2.6046 no . 4_554
H23A H30A 2.8850 no . .
H23A H30C 3.5029 no . .
H23B O5 2.9734 no . .
H23B O6 3.4723 no . 2_656
H23B C30 3.5535 no . 3_656
H23B H30A 3.5434 no . .
H23B H30A 3.1754 no . 3_656
H23B H30B 3.1712 no . 3_656
H25 Cl1 3.2241 no . 3_656
H25 O4 2.8478 no . 3_656
H25 O5 2.5678 no . 3_656
H25 O12 3.4022 no . .
H25 C14 3.5126 no . 2_656
H25 H14 2.7248 no . 2_656
H25 H15 3.3840 no . 2_656
H25 H29A 3.5593 no . 4_554
H25 H30A 3.3274 no . 3_656
H26 O4 2.6248 no . 1_565
H26 O4 2.6769 no . 3_656
H26 C14 3.3091 no . 2_656
H26 C15 3.4767 no . 4_554
H26 H14 2.7781 no . 2_656
H26 H15 3.5643 no . 4_554
H26 H26 2.9003 no . 3_666
H27 Cl1 3.3030 no . 1_565
H27 O4 2.9382 no . 1_565
H27 O7 2.4947 no . 1_565
H27 C15 3.2322 no . 4_554
H27 C16 2.9800 no . 4_554
H27 C21 3.1418 no . 4_554
H27 H15 3.0642 no . 4_554
H27 H16 2.7794 no . 4_554
H27 H30B 2.8975 no . 4_555
H27 H30C 3.5656 no . 4_555
H28 O12 3.1151 no . 4_555
H28 C30 3.3056 no . 4_555
H28 H30B 3.1885 no . 4_555
H28 H30C 3.0633 no . 4_555
H29A O12 3.4278 no . 4_555
H29A N4 3.3265 no . 4_555
H29A C24 3.1584 no . 4_555
H29A C25 3.1482 no . 4_555
H29A C26 3.3084 no . 4_555
H29A C27 3.4595 no . 4_555
H29A C28 3.4448 no . 4_555
H29A H23A 3.4269 no . 4_555
H29A H25 3.5593 no . 4_555
H29B C5 3.3350 no . 4_555
H29B C8 3.3848 no . 4_555
H29B C9 3.1037 no . 4_555
H29B C10 3.0632 no . 4_555
H29C O12 2.8150 no . 4_555
H29C N2 2.9646 no . 4_555
H29C N4 3.5469 no . 4_555
H29C C2 3.0159 no . 4_555
H29C C3 3.1235 no . 4_555
H29C C4 3.1515 no . 4_555
H29C C9 2.9623 no . 4_555
H29C C10 3.0860 no . 4_555
H29C C23 3.2976 no . 4_555
H29C C24 3.2559 no . 4_555
H29C H23A 2.6046 no . 4_555
H29C H30C 3.5827 no . 4_555
H30A O5 3.3151 no . .
H30A C14 3.5782 no . 4_544
H30A C15 3.4897 no . 4_544
H30A H1B 3.2629 no . .
H30A H3 3.5835 no . .
H30A H14 3.2179 no . 4_544
H30A H15 3.0684 no . 4_544
H30A H23A 2.8850 no . .
H30A H23B 3.5434 no . .
H30A H23B 3.1754 no . 3_656
H30A H25 3.3274 no . 3_656
H30B O6 3.5232 no . 4_544
H30B O7 2.9737 no . 4_544
H30B C27 3.2113 no . 4_554
H30B C28 3.3782 no . 4_554
H30B H12A 3.3986 no . 3_656
H30B H14 3.5985 no . 4_544
H30B H23B 3.1712 no . 3_656
H30B H27 2.8975 no . 4_554
H30B H28 3.1885 no . 4_554
H30C O9 2.6699 no . 4_544
H30C C3 3.5021 no . .
H30C H3 3.0562 no . .
H30C H23A 3.5029 no . .
H30C H27 3.5656 no . 4_554
H30C H28 3.0633 no . 4_554
H30C H29C 3.5827 no . 4_554

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

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