# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_G
_database_code_depnum_ccdc_archive 'CCDC 1954807'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_audit_creation_date             2020-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H19 N2), Cd Cl4'
_chemical_formula_sum            'C32 H38 Cd Cl4 N4'
_chemical_formula_weight         732.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.476(4)
_cell_length_b                   16.376(3)
_cell_length_c                   18.658(3)
_cell_angle_alpha                90
_cell_angle_beta                 126.789(3)
_cell_angle_gamma                90
_cell_volume                     6723.1(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8326.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 Data were corrected for decay and absorption using the program SADABS
 based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54015
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4425
_reflns_number_total             6596
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+7.6175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C32B \\sim C30B \\sim C31B \\sim C29B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C31A) \\sim Ueq, Uanis(C31B) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C30B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C32A, C31B, C30A, C29A, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29B, C32B, C30B, C31A, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C29B)=Sof(H29A)=Sof(H29B)=Sof(C30B)=Sof(H30A)=Sof(H30B)=Sof(C32B)=
 Sof(H32A)=Sof(H32B)=Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(C31B)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C30A)=
 Sof(H30C)=Sof(H30D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C23(H23A,H23B), C29B(H29A,H29B), C30B(H30A,H30B), C31B(H31A,H31B), C32B(H32A,
 H32B), C32A(H32C,H32D), C31A(H31C,H31D), C30A(H30C,H30D), C29A(H29C,H29D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38126(15) 0.6878(2) 0.5064(2) 0.0499(8) Uani 1 1 d . . . . .
C2 C 0.36245(15) 0.6705(2) 0.4210(2) 0.0527(9) Uani 1 1 d . . . . .
H2 H 0.388262 0.642403 0.412951 0.063 Uiso 1 1 calc R . . . .
C3 C 0.30607(16) 0.6942(2) 0.3478(2) 0.0604(10) Uani 1 1 d . . . . .
H3 H 0.293864 0.682053 0.290489 0.072 Uiso 1 1 calc R . . . .
C4 C 0.26797(17) 0.7356(2) 0.3588(3) 0.0652(11) Uani 1 1 d . . . . .
H4 H 0.229633 0.751161 0.309007 0.078 Uiso 1 1 calc R . . . .
C5 C 0.28601(19) 0.7543(2) 0.4428(3) 0.0709(11) Uani 1 1 d . . . . .
H5 H 0.260099 0.783062 0.450206 0.085 Uiso 1 1 calc R . . . .
C6 C 0.34272(19) 0.7304(2) 0.5170(3) 0.0628(10) Uani 1 1 d . . . . .
H6 H 0.354877 0.743159 0.574095 0.075 Uiso 1 1 calc R . . . .
C7 C 0.44210(16) 0.6587(2) 0.5857(2) 0.0675(11) Uani 1 1 d . . . . .
H7A H 0.469991 0.656059 0.570116 0.081 Uiso 1 1 calc R . . . .
H7B H 0.458281 0.697410 0.634412 0.081 Uiso 1 1 calc R . . . .
C8 C 0.42437(14) 0.5703(2) 0.6742(2) 0.0506(8) Uani 1 1 d . . . . .
H8 H 0.421168 0.617387 0.698930 0.061 Uiso 1 1 calc R . . . .
C9 C 0.41578(14) 0.4977(2) 0.6981(2) 0.0499(9) Uani 1 1 d . . . . .
H9 H 0.407331 0.495413 0.739418 0.060 Uiso 1 1 calc R . . . .
C10 C 0.41936(13) 0.4244(2) 0.66129(18) 0.0437(8) Uani 1 1 d . . . . .
C11 C 0.43325(15) 0.4340(2) 0.6002(2) 0.0533(9) Uani 1 1 d . . . . .
H11 H 0.436359 0.388224 0.573689 0.064 Uiso 1 1 calc R . . . .
C12 C 0.44201(15) 0.5086(3) 0.5800(2) 0.0562(10) Uani 1 1 d . . . . .
H12 H 0.451560 0.513110 0.540062 0.067 Uiso 1 1 calc R . . . .
C13 C 0.39342(16) 0.3406(2) 0.7431(2) 0.0597(9) Uani 1 1 d . U . . .
H13A H 0.360358 0.376624 0.727465 0.072 Uiso 1 1 calc R . . . .
H13B H 0.427791 0.350624 0.804772 0.072 Uiso 1 1 calc R . . . .
C14 C 0.37391(19) 0.2524(3) 0.7295(3) 0.0781(12) Uani 1 1 d . U . . .
H14A H 0.330567 0.247152 0.682929 0.094 Uiso 1 1 calc R . . . .
H14B H 0.383663 0.228800 0.784356 0.094 Uiso 1 1 calc R . . . .
C15 C 0.4098(2) 0.2116(2) 0.7020(3) 0.0814(12) Uani 1 1 d . U . . .
H15A H 0.389554 0.162353 0.667810 0.098 Uiso 1 1 calc R . . . .
H15B H 0.450357 0.197580 0.754031 0.098 Uiso 1 1 calc R . . . .
C16 C 0.41218(18) 0.2751(2) 0.6451(2) 0.0672(11) Uani 1 1 d . U . . .
H16A H 0.449325 0.270208 0.650183 0.081 Uiso 1 1 calc R . . . .
H16B H 0.377616 0.269896 0.582658 0.081 Uiso 1 1 calc R . . . .
C17 C 0.24149(15) 0.9686(2) 0.0489(2) 0.0526(9) Uani 1 1 d . . . . .
C18 C 0.25042(17) 0.8915(2) 0.0331(2) 0.0655(10) Uani 1 1 d . . . . .
H18 H 0.246816 0.848407 0.062143 0.079 Uiso 1 1 calc R . . . .
C19 C 0.26448(18) 0.8748(3) -0.0240(3) 0.0731(11) Uani 1 1 d . . . . .
H19 H 0.271357 0.821198 -0.032151 0.088 Uiso 1 1 calc R . . . .
C20 C 0.2685(2) 0.9357(3) -0.0685(3) 0.0855(13) Uani 1 1 d . . . . .
H20 H 0.278777 0.924522 -0.106784 0.103 Uiso 1 1 calc R . . . .
C21 C 0.2574(3) 1.0137(3) -0.0573(4) 0.121(2) Uani 1 1 d . . . . .
H21 H 0.258719 1.056101 -0.089321 0.145 Uiso 1 1 calc R . . . .
C22 C 0.2441(2) 1.0297(3) 0.0022(3) 0.0998(16) Uani 1 1 d . . . . .
H22 H 0.236743 1.083120 0.010164 0.120 Uiso 1 1 calc R . . . .
C23 C 0.22554(17) 0.9854(3) 0.1118(2) 0.0717(11) Uani 1 1 d . . . . .
H23A H 0.207006 1.039013 0.098698 0.086 Uiso 1 1 calc R . . . .
H23B H 0.195732 0.945617 0.101220 0.086 Uiso 1 1 calc R . . . .
C24 C 0.31529(19) 1.0467(2) 0.2467(3) 0.0708(11) Uani 1 1 d . . . . .
H24 H 0.308881 1.092305 0.212298 0.085 Uiso 1 1 calc R . . . .
C25 C 0.36120(18) 1.0478(2) 0.3345(3) 0.0684(11) Uani 1 1 d . . . . .
H25 H 0.385561 1.094078 0.359436 0.082 Uiso 1 1 calc R . . . .
C26 C 0.37317(17) 0.9802(2) 0.3894(3) 0.0559(9) Uani 1 1 d . . . . .
C27 C 0.33647(18) 0.9116(2) 0.3442(2) 0.0611(10) Uani 1 1 d . . . . .
H27 H 0.344012 0.863179 0.375306 0.073 Uiso 1 1 calc R . . . .
C28 C 0.29046(18) 0.9155(2) 0.2562(3) 0.0632(10) Uani 1 1 d . . . . .
H28 H 0.266029 0.869645 0.228521 0.076 Uiso 1 1 calc R . . . .
C29B C 0.4464(13) 1.0556(13) 0.5211(10) 0.095(4) Uani 0.58(3) 1 d . U P A 2
H29A H 0.419999 1.103075 0.497204 0.113 Uiso 0.58(3) 1 calc R . P A 2
H29B H 0.480967 1.064390 0.520320 0.113 Uiso 0.58(3) 1 calc R . P A 2
C30B C 0.4674(10) 1.0284(10) 0.6242(8) 0.122(4) Uani 0.58(3) 1 d . U P A 2
H30A H 0.503194 1.058065 0.671328 0.146 Uiso 0.58(3) 1 calc R . P A 2
H30B H 0.434729 1.037324 0.629448 0.146 Uiso 0.58(3) 1 calc R . P A 2
C31B C 0.4552(12) 0.9487(13) 0.6296(10) 0.103(4) Uani 0.42(3) 1 d . U P A 1
H31A H 0.483004 0.913931 0.680447 0.124 Uiso 0.42(3) 1 calc R . P A 1
H31B H 0.422990 0.967145 0.632825 0.124 Uiso 0.42(3) 1 calc R . P A 1
C32B C 0.4245(14) 0.9166(12) 0.5331(16) 0.090(5) Uani 0.58(3) 1 d . U P A 2
H32A H 0.431802 0.866353 0.513462 0.108 Uiso 0.58(3) 1 calc R . P A 2
H32B H 0.389593 0.908881 0.533377 0.108 Uiso 0.58(3) 1 calc R . P A 2
Cd1 Cd 0.40497(2) 0.70077(2) 0.88420(2) 0.04785(10) Uani 1 1 d . . . . .
Cl1 Cl 0.31904(4) 0.74546(5) 0.88256(5) 0.0540(2) Uani 1 1 d . . . . .
Cl2 Cl 0.49568(4) 0.74425(7) 1.02976(6) 0.0693(3) Uani 1 1 d . . . . .
Cl3 Cl 0.40090(6) 0.55262(6) 0.86842(7) 0.0804(3) Uani 1 1 d . . . . .
Cl4 Cl 0.40392(4) 0.76477(6) 0.76422(6) 0.0633(3) Uani 1 1 d . . . . .
N1 N 0.43751(11) 0.57729(18) 0.61542(17) 0.0517(7) Uani 1 1 d . . . . .
N2 N 0.41031(12) 0.35245(17) 0.68254(16) 0.0499(7) Uani 1 1 d . . . . .
N3 N 0.27837(14) 0.9823(2) 0.2070(2) 0.0588(8) Uani 1 1 d . . . . .
N4 N 0.41436(14) 0.98093(18) 0.4769(2) 0.0678(8) Uani 1 1 d . U . . .
C32A C 0.4295(19) 0.9052(16) 0.539(2) 0.086(6) Uani 0.42(3) 1 d . U P A 1
H32C H 0.393362 0.873613 0.517868 0.104 Uiso 0.42(3) 1 calc R . P A 1
H32D H 0.459612 0.870040 0.543305 0.104 Uiso 0.42(3) 1 calc R . P A 1
C31A C 0.4804(8) 0.9401(8) 0.6264(7) 0.111(4) Uani 0.58(3) 1 d . U P A 2
H31C H 0.481850 0.911488 0.673175 0.133 Uiso 0.58(3) 1 calc R . P A 2
H31D H 0.517866 0.930847 0.633290 0.133 Uiso 0.58(3) 1 calc R . P A 2
C30A C 0.4909(9) 1.0264(12) 0.6220(11) 0.097(4) Uani 0.42(3) 1 d . U P A 1
H30C H 0.500937 1.068596 0.665376 0.117 Uiso 0.42(3) 1 calc R . P A 1
H30D H 0.527725 1.008405 0.630788 0.117 Uiso 0.42(3) 1 calc R . P A 1
C29A C 0.4508(18) 1.0524(17) 0.5403(17) 0.091(6) Uani 0.42(3) 1 d . U P A 1
H29C H 0.471347 1.081200 0.520021 0.109 Uiso 0.42(3) 1 calc R . P A 1
H29D H 0.423318 1.090358 0.539371 0.109 Uiso 0.42(3) 1 calc R . P A 1


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(4) . ?
C1 C6 1.378(5) . ?
C1 C7 1.500(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.478(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.339(4) . ?
C8 N1 1.349(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.414(4) . ?
C10 C11 1.411(4) . ?
C10 N2 1.314(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.342(5) . ?
C12 H12 0.9300 . ?
C12 N1 1.346(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.508(5) . ?
C13 N2 1.470(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.512(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N2 1.463(4) . ?
C17 C18 1.353(5) . ?
C17 C22 1.356(5) . ?
C17 C23 1.503(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.345(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.358(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 N3 1.475(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.341(5) . ?
C24 N3 1.338(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.409(5) . ?
C26 C27 1.403(5) . ?
C26 N4 1.316(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.346(5) . ?
C28 H28 0.9300 . ?
C28 N3 1.337(4) . ?
C29B H29A 0.9700 . ?
C29B H29B 0.9700 . ?
C29B C30B 1.70(3) . ?
C29B N4 1.443(18) . ?
C30B H30A 0.9700 . ?
C30B H30B 0.9700 . ?
C30B C31A 1.48(3) . ?
C31B H31A 0.9700 . ?
C31B H31B 0.9700 . ?
C31B C32A 1.56(4) . ?
C31B C30A 1.66(3) . ?
C32B H32A 0.9700 . ?
C32B H32B 0.9700 . ?
C32B N4 1.39(2) . ?
C32B C31A 1.53(3) . ?
Cd1 Cl1 2.4544(9) . ?
Cd1 Cl2 2.4469(10) . ?
Cd1 Cl3 2.4385(11) . ?
Cd1 Cl4 2.4562(9) . ?
N4 C32A 1.57(3) . ?
N4 C29A 1.53(3) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C29A 1.31(3) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.8(3) . . ?
C2 C1 C7 120.0(3) . . ?
C6 C1 C7 121.1(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C7 C1 111.2(3) . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C9 C8 H8 118.9 . . ?
C9 C8 N1 122.2(3) . . ?
N1 C8 H8 118.9 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 115.4(3) . . ?
N2 C10 C9 122.3(3) . . ?
N2 C10 C11 122.3(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 N1 122.6(3) . . ?
N1 C12 H12 118.7 . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
N2 C13 H13A 111.0 . . ?
N2 C13 H13B 111.0 . . ?
N2 C13 C14 103.9(3) . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C13 C14 C15 104.0(3) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C14 C15 C16 104.2(3) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N2 C16 C15 103.4(3) . . ?
N2 C16 H16A 111.1 . . ?
N2 C16 H16B 111.1 . . ?
C18 C17 C22 117.5(3) . . ?
C18 C17 C23 121.1(3) . . ?
C22 C17 C23 121.3(3) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.1(4) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 121.1(4) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C17 C23 H23A 108.9 . . ?
C17 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N3 C23 C17 113.4(3) . . ?
N3 C23 H23A 108.9 . . ?
N3 C23 H23B 108.9 . . ?
C25 C24 H24 118.9 . . ?
N3 C24 H24 118.9 . . ?
N3 C24 C25 122.3(4) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 114.9(4) . . ?
N4 C26 C25 123.2(3) . . ?
N4 C26 C27 121.8(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 118.6 . . ?
N3 C28 C27 122.8(3) . . ?
N3 C28 H28 118.6 . . ?
H29A C29B H29B 110.1 . . ?
C30B C29B H29A 112.6 . . ?
C30B C29B H29B 112.6 . . ?
N4 C29B H29A 112.6 . . ?
N4 C29B H29B 112.6 . . ?
N4 C29B C30B 95.9(13) . . ?
C29B C30B H30A 111.5 . . ?
C29B C30B H30B 111.5 . . ?
H30A C30B H30B 109.3 . . ?
C31A C30B C29B 101.5(16) . . ?
C31A C30B H30A 111.5 . . ?
C31A C30B H30B 111.5 . . ?
H31A C31B H31B 109.6 . . ?
C32A C31B H31A 111.9 . . ?
C32A C31B H31B 111.9 . . ?
C32A C31B C30A 99.4(18) . . ?
C30A C31B H31A 111.9 . . ?
C30A C31B H31B 111.9 . . ?
H32A C32B H32B 108.7 . . ?
N4 C32B H32A 110.5 . . ?
N4 C32B H32B 110.5 . . ?
N4 C32B C31A 106.2(17) . . ?
C31A C32B H32A 110.5 . . ?
C31A C32B H32B 110.5 . . ?
Cl1 Cd1 Cl4 112.03(3) . . ?
Cl2 Cd1 Cl1 105.07(3) . . ?
Cl2 Cd1 Cl4 109.61(4) . . ?
Cl3 Cd1 Cl1 108.72(3) . . ?
Cl3 Cd1 Cl2 111.48(4) . . ?
Cl3 Cd1 Cl4 109.86(3) . . ?
C8 N1 C7 120.4(3) . . ?
C12 N1 C7 121.1(3) . . ?
C12 N1 C8 118.4(3) . . ?
C10 N2 C13 123.7(3) . . ?
C10 N2 C16 124.5(3) . . ?
C16 N2 C13 111.7(3) . . ?
C24 N3 C23 120.9(3) . . ?
C28 N3 C23 121.1(3) . . ?
C28 N3 C24 118.1(3) . . ?
C26 N4 C29B 119.6(8) . . ?
C26 N4 C32B 124.3(11) . . ?
C26 N4 C32A 123.8(13) . . ?
C26 N4 C29A 130.0(11) . . ?
C32B N4 C29B 115.6(13) . . ?
C29A N4 C32A 105.8(16) . . ?
C31B C32A N4 100.7(18) . . ?
C31B C32A H32C 111.6 . . ?
C31B C32A H32D 111.6 . . ?
N4 C32A H32C 111.6 . . ?
N4 C32A H32D 111.6 . . ?
H32C C32A H32D 109.4 . . ?
C30B C31A C32B 98.8(14) . . ?
C30B C31A H31C 112.0 . . ?
C30B C31A H31D 112.0 . . ?
C32B C31A H31C 112.0 . . ?
C32B C31A H31D 112.0 . . ?
H31C C31A H31D 109.7 . . ?
C31B C30A H30C 111.2 . . ?
C31B C30A H30D 111.2 . . ?
H30C C30A H30D 109.1 . . ?
C29A C30A C31B 103(2) . . ?
C29A C30A H30C 111.2 . . ?
C29A C30A H30D 111.2 . . ?
N4 C29A H29C 109.5 . . ?
N4 C29A H29D 109.5 . . ?
C30A C29A N4 111(2) . . ?
C30A C29A H29C 109.5 . . ?
C30A C29A H29D 109.5 . . ?
H29C C29A H29D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.2(5) . . . . ?
C1 C7 N1 C8 -87.4(4) . . . . ?
C1 C7 N1 C12 87.8(4) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C2 C1 C7 N1 -90.7(4) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
C6 C1 C7 N1 87.9(4) . . . . ?
C7 C1 C2 C3 177.8(3) . . . . ?
C7 C1 C6 C5 -177.9(3) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C10 N2 -179.0(3) . . . . ?
C9 C8 N1 C7 175.4(3) . . . . ?
C9 C8 N1 C12 0.0(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C9 C10 N2 C13 2.4(5) . . . . ?
C9 C10 N2 C16 178.6(3) . . . . ?
C10 C11 C12 N1 -0.7(5) . . . . ?
C11 C10 N2 C13 -177.5(3) . . . . ?
C11 C10 N2 C16 -1.3(5) . . . . ?
C11 C12 N1 C7 -174.6(3) . . . . ?
C11 C12 N1 C8 0.8(5) . . . . ?
C13 C14 C15 C16 -36.3(4) . . . . ?
C14 C13 N2 C10 167.0(3) . . . . ?
C14 C13 N2 C16 -9.6(4) . . . . ?
C14 C15 C16 N2 29.9(4) . . . . ?
C15 C16 N2 C10 170.7(3) . . . . ?
C15 C16 N2 C13 -12.7(4) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C17 C23 N3 C24 82.3(4) . . . . ?
C17 C23 N3 C28 -98.3(4) . . . . ?
C18 C17 C22 C21 -2.1(7) . . . . ?
C18 C17 C23 N3 78.9(5) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C19 C20 C21 C22 2.1(8) . . . . ?
C20 C21 C22 C17 -0.5(9) . . . . ?
C22 C17 C18 C19 3.2(6) . . . . ?
C22 C17 C23 N3 -104.9(5) . . . . ?
C23 C17 C18 C19 179.6(3) . . . . ?
C23 C17 C22 C21 -178.5(5) . . . . ?
C24 C25 C26 C27 4.1(5) . . . . ?
C24 C25 C26 N4 -174.2(4) . . . . ?
C25 C24 N3 C23 175.4(3) . . . . ?
C25 C24 N3 C28 -4.0(5) . . . . ?
C25 C26 C27 C28 -5.4(5) . . . . ?
C25 C26 N4 C29B 4.7(15) . . . . ?
C25 C26 N4 C32B 176.0(16) . . . . ?
C25 C26 N4 C32A -178(2) . . . . ?
C25 C26 N4 C29A 10(2) . . . . ?
C26 C27 C28 N3 2.2(6) . . . . ?
C26 N4 C32A C31B -155.0(16) . . . . ?
C26 N4 C29A C30A -174.8(18) . . . . ?
C27 C26 N4 C29B -173.5(15) . . . . ?
C27 C26 N4 C32B -2.2(17) . . . . ?
C27 C26 N4 C32A 4(2) . . . . ?
C27 C26 N4 C29A -168(2) . . . . ?
C27 C28 N3 C23 -176.8(3) . . . . ?
C27 C28 N3 C24 2.6(5) . . . . ?
C29B C30B C31A C32B -45(3) . . . . ?
C30B C29B N4 C26 158.7(9) . . . . ?
C30B C29B N4 C32B -13(2) . . . . ?
C31B C30A C29A N4 -35(4) . . . . ?
N1 C8 C9 C10 -0.9(5) . . . . ?
N2 C10 C11 C12 179.8(3) . . . . ?
N2 C13 C14 C15 28.0(4) . . . . ?
N3 C24 C25 C26 0.5(6) . . . . ?
N4 C26 C27 C28 172.9(3) . . . . ?
N4 C29B C30B C31A 37(2) . . . . ?
N4 C32B C31A C30B 39(3) . . . . ?
C32A C31B C30A C29A 46(4) . . . . ?
C32A N4 C29A C30A 12(4) . . . . ?
C31A C32B N4 C26 173.8(12) . . . . ?
C31A C32B N4 C29B -15(3) . . . . ?
C30A C31B C32A N4 -36(3) . . . . ?
C29A N4 C32A C31B 18(3) . . . . ?

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

data_Q8GNaZn
_database_code_depnum_ccdc_archive 'CCDC 1954809'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_audit_creation_date             2020-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H96 N64 Na2 O40, 4(Cl4 Zn), 0.5(C32 H36 N4)'
_chemical_formula_sum            'C112 H146 Cl16 N66 Na2 O45 Zn4'
_chemical_formula_weight         4011.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x+1, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x-1/2, -y, z-1/2'
'x-1/2, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z-1/2'
'x, y+1/2, -z-1/2'

_cell_length_a                   32.023(3)
_cell_length_b                   22.025(2)
_cell_length_c                   28.035(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19773(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
Data were corrected for decay and absorption using the program SADABS
 based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            94549
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.451
_diffrn_ambient_temperature      222.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9807
_reflns_number_total             12491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.502
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         12491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2777
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. Diffuse density associated
 with disordered water of crystallisation and hydronium ions was removed 
 as this could not be fully modelled to completion. This problem of diffuse
 density also extended to the encapsulated guest which appeared to be 
 disordered over several positions. As this was the case a model of the 
 guest cation was placed in positions consistent with the density map. 
 Overall, these treatment methods markedly improved the agreement indices.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O12) = Uanis(O11)
Uanis(O13) = Uanis(O14)
3. Others
 Fixed Sof: O11(0.5) O12(0.5) O13(0.5) O14(0.5) C1B(0.25) C1C(0.25) H1C(0.25)
 C1D(0.25) H1D(0.25) C1E(0.25) H1EA(0.25) H1EB(0.25) C1F(0.25) H1F(0.25)
 C1G(0.25) H1G(0.25) N19(0.25) C1H(0.25) H1H(0.25) C1I(0.25) H1I(0.25)
 C1J(0.25) H1J(0.25) C1K(0.25) H1K(0.25) C1L(0.25) H1L(0.25) C1M(0.25)
 N26(0.25) C1N(0.25) H1NA(0.25) H1NB(0.25) C1O(0.25) H1O(0.25) C1P(0.25)
 H1PA(0.25) H1PB(0.25) C1Q(0.25) H1QA(0.25) H1QB(0.25)
 Fixed Uiso: C1B(0.125) C1C(0.125) H1C(0.125) C1D(0.125) H1D(0.125) C1E(0.125)
 H1EA(0.125) H1EB(0.125) C1F(0.125) H1F(0.125) C1G(0.125) H1G(0.125) N19(0.125)
 C1H(0.125) H1H(0.125) C1I(0.125) H1I(0.125) C1J(0.125) H1J(0.125) C1K(0.125)
 H1K(0.125) C1L(0.125) H1L(0.125) C1M(0.125) N26(0.125) C1N(0.125) H1NA(0.125)
 H1NB(0.125) C1O(0.125) H1O(0.125) C1P(0.125) H1PA(0.125) H1PB(0.125)
 C1Q(0.125) H1QA(0.125) H1QB(0.125)
4.a Free rotating group:
 C1B(C1C,C1D,C1E,C1F,C1G,N19,C1H,C1I,C1J,C1K,C1L,C1M,N26,C1N,C1O,C1P,C1Q)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C9(H9), C13(H13), C15(H15), C19(H19), C21(H21), C25(H25)
4.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B), C16(H16A,H16B),
 C17(H17A,H17B), C22(H22A,H22B), C23(H23A,H23B), C1E(H1EA,H1EB), C1N(H1NA,H1NB),
  C1P(H1PA,H1PB), C1Q(H1QA,H1QB)
4.d Aromatic/amide H refined with riding coordinates:
 C1C(H1C), C1D(H1D), C1F(H1F), C1G(H1G), C1H(H1H), C1I(H1I), C1J(H1J),
 C1K(H1K), C1L(H1L), C1O(H1O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.500000 1.30778(19) 0.56679(14) 0.0280(9) Uani 1 2 d S T P . .
C2 C 0.52417(10) 1.40150(12) 0.54048(10) 0.0233(6) Uani 1 1 d . . . . .
H2 H 0.535438 1.432153 0.562871 0.028 Uiso 1 1 calc R . . . .
C3 C 0.500000 1.42783(18) 0.46402(15) 0.0239(8) Uani 1 2 d S T P . .
C4 C 0.57647(11) 1.32145(15) 0.56861(11) 0.0296(6) Uani 1 1 d . . . . .
H4A H 0.591016 1.355587 0.583676 0.036 Uiso 1 1 calc R . . . .
H4B H 0.574402 1.288770 0.592213 0.036 Uiso 1 1 calc R . . . .
C5 C 0.57683(10) 1.42674(13) 0.47418(11) 0.0266(6) Uani 1 1 d . . . . .
H5A H 0.575550 1.452443 0.445689 0.032 Uiso 1 1 calc R . . . .
H5B H 0.592448 1.448965 0.498654 0.032 Uiso 1 1 calc R . . . .
C6 C 0.60932(11) 1.24077(14) 0.52021(11) 0.0296(6) Uani 1 1 d . . . . .
C7 C 0.65117(11) 1.29661(14) 0.46778(11) 0.0277(6) Uani 1 1 d . . . . .
H7 H 0.681357 1.301410 0.474410 0.033 Uiso 1 1 calc R . . . .
C8 C 0.61169(10) 1.35894(13) 0.41720(11) 0.0268(6) Uani 1 1 d . . . . .
C9 C 0.62429(10) 1.34062(13) 0.49811(10) 0.0252(6) Uani 1 1 d . . . . .
H9 H 0.641801 1.369135 0.516690 0.030 Uiso 1 1 calc R . . . .
C10 C 0.65796(13) 1.18210(15) 0.47120(11) 0.0336(7) Uani 1 1 d . . . . .
H10A H 0.687685 1.188058 0.478051 0.040 Uiso 1 1 calc R . . . .
H10B H 0.647779 1.149779 0.492227 0.040 Uiso 1 1 calc R . . . .
C11 C 0.66792(12) 1.30023(14) 0.37936(12) 0.0328(7) Uani 1 1 d . . . . .
H11A H 0.662413 1.329470 0.353776 0.039 Uiso 1 1 calc R . . . .
H11B H 0.697022 1.305358 0.389396 0.039 Uiso 1 1 calc R . . . .
C12 C 0.64248(12) 0.89635(15) 0.58789(11) 0.0318(7) Uani 1 1 d . . . . .
C13 C 0.67988(10) 0.86198(14) 0.65359(11) 0.0275(6) Uani 1 1 d . . . . .
H13 H 0.708553 0.875978 0.660912 0.033 Uiso 1 1 calc R . . . .
C14 C 0.65446(12) 0.77188(16) 0.68572(12) 0.0334(7) Uani 1 1 d . . . . .
C15 C 0.68003(11) 0.81258(13) 0.61500(11) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.708614 0.804210 0.603258 0.034 Uiso 1 1 calc R . . . .
C16 C 0.65997(12) 0.97261(14) 0.64846(12) 0.0330(7) Uani 1 1 d . . . . .
H16A H 0.650179 0.999491 0.622945 0.040 Uiso 1 1 calc R . . . .
H16B H 0.689734 0.980790 0.653462 0.040 Uiso 1 1 calc R . . . .
C17 C 0.66728(14) 0.85583(16) 0.74187(11) 0.0375(8) Uani 1 1 d . . . . .
H17A H 0.661470 0.823528 0.764974 0.045 Uiso 1 1 calc R . . . .
H17B H 0.696550 0.867889 0.745683 0.045 Uiso 1 1 calc R . . . .
C18 C 0.61052(10) 1.03513(14) 0.69411(12) 0.0284(6) Uani 1 1 d . . . . .
C19 C 0.62532(10) 1.00853(14) 0.77304(11) 0.0279(6) Uani 1 1 d . . . . .
H19 H 0.643071 1.033440 0.794327 0.034 Uiso 1 1 calc R . . . .
C20 C 0.61211(12) 0.90577(15) 0.78799(11) 0.0324(7) Uani 1 1 d . . . . .
C21 C 0.65179(11) 0.96878(14) 0.73877(11) 0.0296(6) Uani 1 1 d . . . . .
H21 H 0.682052 0.976377 0.742810 0.036 Uiso 1 1 calc R . . . .
C22 C 0.57672(10) 1.09774(14) 0.75593(12) 0.0299(6) Uani 1 1 d . . . . .
H22A H 0.591049 1.117359 0.782695 0.036 Uiso 1 1 calc R . . . .
H22B H 0.575484 1.127027 0.729656 0.036 Uiso 1 1 calc R . . . .
C23 C 0.57594(12) 0.97902(17) 0.83981(11) 0.0336(7) Uani 1 1 d . . . . .
H23A H 0.589659 1.011170 0.858212 0.040 Uiso 1 1 calc R . . . .
H23B H 0.573729 0.943183 0.860378 0.040 Uiso 1 1 calc R . . . .
C24 C 0.500000 1.09583(19) 0.74406(16) 0.0276(8) Uani 1 2 d S T P . .
C25 C 0.52428(10) 1.06179(14) 0.81776(10) 0.0268(6) Uani 1 1 d . . . . .
H25 H 0.535717 1.088974 0.842667 0.032 Uiso 1 1 calc R . . . .
C26 C 0.500000 0.9647(2) 0.83557(14) 0.0324(10) Uani 1 2 d S T P . .
Cl1 Cl 0.65129(3) 1.47057(5) 0.57469(4) 0.0478(3) Uani 1 1 d . . . . .
Cl2 Cl 0.72549(4) 1.45394(10) 0.67758(4) 0.0797(5) Uani 1 1 d . . . . .
Cl3 Cl 0.75977(4) 1.42128(8) 0.55512(4) 0.0682(4) Uani 1 1 d . . . . .
Cl4 Cl 0.68438(7) 1.31876(9) 0.61606(9) 0.0999(6) Uani 1 1 d . . . . .
N1 N 0.53465(9) 1.34070(11) 0.55539(9) 0.0267(5) Uani 1 1 d . . . . .
N2 N 0.53455(9) 1.41631(12) 0.49136(9) 0.0262(5) Uani 1 1 d . . . . .
N3 N 0.60083(9) 1.30040(12) 0.52875(9) 0.0287(6) Uani 1 1 d . . . . .
N4 N 0.59916(9) 1.37205(11) 0.46267(9) 0.0262(5) Uani 1 1 d . . . . .
N5 N 0.63589(10) 1.23742(12) 0.48236(10) 0.0313(6) Uani 1 1 d . . . . .
N6 N 0.64082(10) 1.31346(12) 0.41925(9) 0.0298(6) Uani 1 1 d . . . . .
N7 N 0.65359(10) 1.16242(12) 0.42236(9) 0.0303(6) Uani 1 1 d . . . . .
N8 N 0.66239(10) 1.23939(12) 0.36095(9) 0.0317(6) Uani 1 1 d . . . . .
N9 N 0.65497(10) 0.91026(12) 0.63333(10) 0.0301(6) Uani 1 1 d . . . . .
N10 N 0.66114(11) 0.83241(12) 0.69407(10) 0.0333(6) Uani 1 1 d . . . . .
N11 N 0.63743(10) 0.98677(12) 0.69193(10) 0.0308(6) Uani 1 1 d . . . . .
N12 N 0.64070(11) 0.90753(13) 0.75217(10) 0.0340(6) Uani 1 1 d . . . . .
N13 N 0.60086(9) 1.04575(13) 0.74084(10) 0.0316(6) Uani 1 1 d . . . . .
N14 N 0.60153(10) 0.96425(13) 0.79920(10) 0.0321(6) Uani 1 1 d . . . . .
N15 N 0.53469(9) 1.08277(12) 0.77034(10) 0.0290(6) Uani 1 1 d . . . . .
N16 N 0.53446(9) 0.99890(13) 0.82698(9) 0.0304(6) Uani 1 1 d . . . . .
O1 O 0.500000 1.25694(16) 0.58450(14) 0.0404(8) Uani 1 2 d S T P A .
O2 O 0.500000 1.44680(17) 0.42334(12) 0.0340(7) Uani 1 2 d S T P . .
O3 O 0.59574(10) 1.19767(11) 0.54277(10) 0.0435(7) Uani 1 1 d . . . . .
O4 O 0.59955(8) 1.38386(12) 0.38088(9) 0.0365(5) Uani 1 1 d . . . . .
O5 O 0.62410(10) 0.93072(12) 0.56075(10) 0.0451(7) Uani 1 1 d . . . . .
O6 O 0.64291(11) 0.73435(13) 0.71537(9) 0.0467(7) Uani 1 1 d . . . . .
O7 O 0.59749(9) 1.06356(12) 0.66006(9) 0.0403(6) Uani 1 1 d . . . . .
O8 O 0.59873(11) 0.86058(12) 0.80755(10) 0.0459(7) Uani 1 1 d . . . . .
O9 O 0.500000 1.11721(18) 0.70359(13) 0.0409(8) Uani 1 2 d S T P A .
O10 O 0.500000 0.91167(18) 0.84997(15) 0.0469(10) Uani 1 2 d S T P . .
O11 O 0.5483(6) 1.1539(5) 0.6197(4) 0.103(4) Uani 0.5 1 d . . . A 1
O12 O 0.5618(6) 1.1787(5) 0.6364(4) 0.103(4) Uani 0.5 1 d . . . A 2
O13 O 0.5617(4) 1.2488(5) 0.6952(5) 0.114(3) Uani 0.5 1 d . . . A 1
O14 O 0.5163(4) 1.3029(4) 0.6938(5) 0.114(3) Uani 0.5 1 d . . . A 2
Na1 Na 0.500000 1.20903(10) 0.66225(9) 0.0514(6) Uani 1 2 d S T P . .
Zn2 Zn 0.70526(2) 1.41769(3) 0.60634(2) 0.05009(18) Uani 1 1 d . . . . .
C1B C 0.5044(6) 0.9000(6) 0.5663(4) 0.125 Uiso 0.25 1 d . . . B -2
C1C C 0.5487(6) 0.9033(7) 0.5797(5) 0.125 Uiso 0.25 1 d G . . B -2
H1C H 0.568909 0.883762 0.560806 0.125 Uiso 0.25 1 calc R . . B -2
C1D C 0.4778(6) 0.9284(7) 0.5942(4) 0.125 Uiso 0.25 1 d G . . B -2
H1D H 0.449004 0.927593 0.587701 0.125 Uiso 0.25 1 calc R . . B -2
C1E C 0.4954(7) 0.8674(5) 0.5214(4) 0.125 Uiso 0.25 1 d G . . B -2
H1EA H 0.468165 0.847303 0.524032 0.125 Uiso 0.25 1 calc R . . B -2
H1EB H 0.516586 0.835951 0.516395 0.125 Uiso 0.25 1 calc R . . B -2
C1F C 0.5605(7) 0.9348(9) 0.6196(5) 0.125 Uiso 0.25 1 d G . . B -2
H1F H 0.588880 0.936638 0.628270 0.125 Uiso 0.25 1 calc R . . B -2
C1G C 0.4938(7) 0.9609(7) 0.6349(4) 0.125 Uiso 0.25 1 d G . . B -2
H1G H 0.474478 0.982019 0.653889 0.125 Uiso 0.25 1 calc R . . B -2
N19 N 0.4950(5) 0.9089(5) 0.4800(4) 0.125 Uiso 0.25 1 d G . . B -2
C1H C 0.5312(8) 0.9633(8) 0.6469(4) 0.125 Uiso 0.25 1 d G . . B -2
H1H H 0.539178 0.984648 0.674469 0.125 Uiso 0.25 1 calc R . . B -2
C1I C 0.4601(5) 0.9411(7) 0.4694(4) 0.125 Uiso 0.25 1 d G . . B -2
H1I H 0.435724 0.934261 0.487226 0.125 Uiso 0.25 1 calc R . . B -2
C1J C 0.5297(5) 0.9191(6) 0.4542(4) 0.125 Uiso 0.25 1 d G . . B -2
H1J H 0.553857 0.896481 0.461076 0.125 Uiso 0.25 1 calc R . . B -2
C1K C 0.4594(4) 0.9823(7) 0.4343(4) 0.125 Uiso 0.25 1 d G . . B -2
H1K H 0.434498 1.003395 0.427845 0.125 Uiso 0.25 1 calc R . . B -2
C1L C 0.5312(5) 0.9602(6) 0.4190(4) 0.125 Uiso 0.25 1 d G . . B -2
H1L H 0.556303 0.966267 0.402268 0.125 Uiso 0.25 1 calc R . . B -2
C1M C 0.4955(5) 0.9945(5) 0.4069(4) 0.125 Uiso 0.25 1 d G . . B -2
N26 N 0.5000(6) 1.0365(6) 0.3731(4) 0.125 Uiso 0.25 1 d GS T P B -2
C1N C 0.4597(6) 1.0737(7) 0.3606(5) 0.125 Uiso 0.25 1 d G . . B -2
H1NA H 0.439047 1.048695 0.343935 0.125 Uiso 0.25 1 calc R . . B -2
H1NB H 0.446994 1.091394 0.389188 0.125 Uiso 0.25 1 calc R . . B -2
C1O C 0.5326(6) 1.0509(7) 0.3442(4) 0.125 Uiso 0.25 1 d G . . B -2
H1O H 0.560492 1.038494 0.347643 0.125 Uiso 0.25 1 calc R . . B -2
C1P C 0.4777(8) 1.1220(7) 0.3284(5) 0.125 Uiso 0.25 1 d G . . B -2
H1PA H 0.486558 1.157545 0.346791 0.125 Uiso 0.25 1 calc R . . B -2
H1PB H 0.457270 1.134749 0.304388 0.125 Uiso 0.25 1 calc R . . B -2
C1Q C 0.5149(8) 1.0912(7) 0.3051(4) 0.125 Uiso 0.25 1 d G . . B -2
H1QA H 0.535526 1.121245 0.294649 0.125 Uiso 0.25 1 calc R . . B -2
H1QB H 0.506085 1.067030 0.277543 0.125 Uiso 0.25 1 calc R . . B -2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.363(4) 10_655 ?
C1 N1 1.363(4) . ?
C1 O1 1.225(5) . ?
C2 C2 1.548(6) 10_655 ?
C2 H2 0.9900 . ?
C2 N1 1.442(3) . ?
C2 N2 1.454(4) . ?
C3 N2 1.370(4) . ?
C3 N2 1.370(4) 10_655 ?
C3 O2 1.215(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 N1 1.453(4) . ?
C4 N3 1.440(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 N2 1.455(4) . ?
C5 N4 1.437(4) . ?
C6 N3 1.362(4) . ?
C6 N5 1.362(4) . ?
C6 O3 1.221(4) . ?
C7 H7 0.9900 . ?
C7 C9 1.550(4) . ?
C7 N5 1.451(4) . ?
C7 N6 1.449(4) . ?
C8 N4 1.367(4) . ?
C8 N6 1.370(4) . ?
C8 O4 1.220(4) . ?
C9 H9 0.9900 . ?
C9 N3 1.445(4) . ?
C9 N4 1.454(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 N5 1.443(4) . ?
C10 N7 1.443(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 N6 1.445(4) . ?
C11 N8 1.447(4) . ?
C12 N7 1.373(4) 2_576 ?
C12 N9 1.370(4) . ?
C12 O5 1.224(4) . ?
C13 H13 0.9900 . ?
C13 C15 1.534(4) . ?
C13 N9 1.446(4) . ?
C13 N10 1.439(4) . ?
C14 N8 1.356(4) 2_576 ?
C14 N10 1.371(4) . ?
C14 O6 1.229(4) . ?
C15 H15 0.9900 . ?
C15 N7 1.455(4) 2_576 ?
C15 N8 1.444(4) 2_576 ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 N9 1.446(4) . ?
C16 N11 1.450(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 N10 1.449(4) . ?
C17 N12 1.451(4) . ?
C18 N11 1.371(4) . ?
C18 N13 1.366(4) . ?
C18 O7 1.216(4) . ?
C19 H19 0.9900 . ?
C19 C21 1.552(4) . ?
C19 N13 1.449(4) . ?
C19 N14 1.439(4) . ?
C20 N12 1.359(5) . ?
C20 N14 1.368(4) . ?
C20 O8 1.215(4) . ?
C21 H21 0.9900 . ?
C21 N11 1.447(4) . ?
C21 N12 1.445(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 N13 1.445(4) . ?
C22 N15 1.443(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 N14 1.440(4) . ?
C23 N16 1.444(4) . ?
C24 N15 1.364(4) 10_655 ?
C24 N15 1.364(4) . ?
C24 O9 1.228(5) . ?
C25 C25 1.555(6) 10_655 ?
C25 H25 0.9900 . ?
C25 N15 1.446(4) . ?
C25 N16 1.446(4) . ?
C26 N16 1.358(4) . ?
C26 N16 1.358(4) 10_655 ?
C26 O10 1.236(6) . ?
Cl1 Zn2 2.2650(11) . ?
Cl2 Zn2 2.2464(15) . ?
Cl3 Zn2 2.2616(13) . ?
Cl4 Zn2 2.295(2) . ?
O1 Na1 2.422(4) . ?
O9 Na1 2.331(4) . ?
O11 Na1 2.300(16) . ?
O12 Na1 2.210(18) . ?
O13 Na1 2.351(11) . ?
O14 O14 1.05(2) 10_655 ?
O14 Na1 2.308(10) . ?
C1B C1C 1.4675 . ?
C1B C1D 1.3148 . ?
C1B C1E 1.4779 . ?
C1C H1C 0.9400 . ?
C1C C1F 1.3716 . ?
C1D H1D 0.9400 . ?
C1D C1G 1.4413 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E N19 1.4781 . ?
C1F H1F 0.9400 . ?
C1F C1H 1.3643 . ?
C1G H1G 0.9400 . ?
C1G C1H 1.2450 . ?
N19 C1I 1.3550 . ?
N19 C1J 1.3465 . ?
C1H H1H 0.9400 . ?
C1I H1I 0.9400 . ?
C1I C1K 1.3377 . ?
C1J H1J 0.9400 . ?
C1J C1L 1.3384 . ?
C1K H1K 0.9400 . ?
C1K C1M 1.4151 . ?
C1L H1L 0.9400 . ?
C1L C1M 1.4131 . ?
C1M N26 1.3322 . ?
N26 C1N 1.5665 . ?
N26 C1O 1.3596 . ?
C1N H1NA 0.9800 . ?
C1N H1NB 0.9800 . ?
C1N C1P 1.5100 . ?
C1O H1O 0.9400 . ?
C1O C1Q 1.5195 . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P C1Q 1.5157 . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N1 108.9(4) 10_655 . ?
O1 C1 N1 125.53(18) . . ?
O1 C1 N1 125.54(18) . 10_655 ?
C2 C2 H2 111.4 10_655 . ?
N1 C2 C2 103.45(17) . 10_655 ?
N1 C2 H2 111.4 . . ?
N1 C2 N2 115.5(2) . . ?
N2 C2 C2 103.21(16) . 10_655 ?
N2 C2 H2 111.4 . . ?
N2 C3 N2 107.8(4) . 10_655 ?
O2 C3 N2 126.10(18) . 10_655 ?
O2 C3 N2 126.10(18) . . ?
H4A C4 H4B 107.7 . . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
N3 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
N3 C4 N1 113.3(3) . . ?
H5A C5 H5B 107.7 . . ?
N2 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
N4 C5 H5A 108.8 . . ?
N4 C5 H5B 108.8 . . ?
N4 C5 N2 113.9(2) . . ?
N5 C6 N3 108.3(3) . . ?
O3 C6 N3 126.0(3) . . ?
O3 C6 N5 125.7(3) . . ?
C9 C7 H7 111.9 . . ?
N5 C7 H7 111.9 . . ?
N5 C7 C9 102.7(2) . . ?
N6 C7 H7 111.9 . . ?
N6 C7 C9 103.2(2) . . ?
N6 C7 N5 114.7(3) . . ?
N4 C8 N6 108.4(3) . . ?
O4 C8 N4 126.1(3) . . ?
O4 C8 N6 125.5(3) . . ?
C7 C9 H9 111.8 . . ?
N3 C9 C7 103.4(2) . . ?
N3 C9 H9 111.8 . . ?
N3 C9 N4 114.2(3) . . ?
N4 C9 C7 103.3(2) . . ?
N4 C9 H9 111.8 . . ?
H10A C10 H10B 107.6 . . ?
N5 C10 H10A 108.7 . . ?
N5 C10 H10B 108.7 . . ?
N7 C10 H10A 108.7 . . ?
N7 C10 H10B 108.7 . . ?
N7 C10 N5 114.3(3) . . ?
H11A C11 H11B 107.8 . . ?
N6 C11 H11A 109.0 . . ?
N6 C11 H11B 109.0 . . ?
N8 C11 H11A 109.0 . . ?
N8 C11 H11B 109.0 . . ?
N8 C11 N6 112.9(3) . . ?
N9 C12 N7 109.3(3) . 2_576 ?
O5 C12 N7 125.3(3) . 2_576 ?
O5 C12 N9 125.5(3) . . ?
C15 C13 H13 111.4 . . ?
N9 C13 H13 111.4 . . ?
N9 C13 C15 104.3(2) . . ?
N10 C13 H13 111.4 . . ?
N10 C13 C15 103.7(2) . . ?
N10 C13 N9 114.4(3) . . ?
N8 C14 N10 108.3(3) 2_576 . ?
O6 C14 N8 125.9(3) . 2_576 ?
O6 C14 N10 125.8(3) . . ?
C13 C15 H15 111.7 . . ?
N7 C15 C13 103.7(2) 2_576 . ?
N7 C15 H15 111.7 2_576 . ?
N8 C15 C13 103.4(2) 2_576 . ?
N8 C15 H15 111.7 2_576 . ?
N8 C15 N7 114.1(3) 2_576 2_576 ?
H16A C16 H16B 107.7 . . ?
N9 C16 H16A 108.9 . . ?
N9 C16 H16B 108.9 . . ?
N9 C16 N11 113.3(3) . . ?
N11 C16 H16A 108.9 . . ?
N11 C16 H16B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
N10 C17 H17A 109.1 . . ?
N10 C17 H17B 109.1 . . ?
N12 C17 H17A 109.1 . . ?
N12 C17 H17B 109.1 . . ?
N12 C17 N10 112.6(3) . . ?
N13 C18 N11 108.5(3) . . ?
O7 C18 N11 125.5(3) . . ?
O7 C18 N13 125.9(3) . . ?
C21 C19 H19 111.9 . . ?
N13 C19 H19 111.9 . . ?
N13 C19 C21 103.2(2) . . ?
N14 C19 H19 111.9 . . ?
N14 C19 C21 102.8(2) . . ?
N14 C19 N13 114.5(3) . . ?
N12 C20 N14 108.0(3) . . ?
O8 C20 N12 126.5(3) . . ?
O8 C20 N14 125.5(3) . . ?
C19 C21 H21 111.6 . . ?
N11 C21 C19 103.5(2) . . ?
N11 C21 H21 111.6 . . ?
N12 C21 C19 103.4(3) . . ?
N12 C21 H21 111.6 . . ?
N12 C21 N11 114.4(3) . . ?
H22A C22 H22B 107.7 . . ?
N13 C22 H22A 108.9 . . ?
N13 C22 H22B 108.9 . . ?
N15 C22 H22A 108.9 . . ?
N15 C22 H22B 108.9 . . ?
N15 C22 N13 113.6(3) . . ?
H23A C23 H23B 107.7 . . ?
N14 C23 H23A 108.9 . . ?
N14 C23 H23B 108.9 . . ?
N14 C23 N16 113.3(3) . . ?
N16 C23 H23A 108.9 . . ?
N16 C23 H23B 108.9 . . ?
N15 C24 N15 109.1(4) 10_655 . ?
O9 C24 N15 125.45(19) . 10_655 ?
O9 C24 N15 125.45(19) . . ?
C25 C25 H25 111.7 10_655 . ?
N15 C25 C25 103.32(17) . 10_655 ?
N15 C25 H25 111.7 . . ?
N16 C25 C25 103.02(18) . 10_655 ?
N16 C25 H25 111.7 . . ?
N16 C25 N15 114.7(2) . . ?
N16 C26 N16 108.7(4) 10_655 . ?
O10 C26 N16 125.6(2) . . ?
O10 C26 N16 125.6(2) . 10_655 ?
C1 N1 C2 111.9(3) . . ?
C1 N1 C4 122.4(3) . . ?
C2 N1 C4 124.0(3) . . ?
C2 N2 C5 124.2(3) . . ?
C3 N2 C2 112.8(3) . . ?
C3 N2 C5 122.5(3) . . ?
C4 N3 C9 123.1(3) . . ?
C6 N3 C4 123.7(3) . . ?
C6 N3 C9 112.5(3) . . ?
C5 N4 C9 121.4(2) . . ?
C8 N4 C5 122.2(2) . . ?
C8 N4 C9 112.0(3) . . ?
C6 N5 C7 112.4(3) . . ?
C6 N5 C10 121.4(3) . . ?
C10 N5 C7 122.2(3) . . ?
C8 N6 C7 112.5(3) . . ?
C8 N6 C11 121.6(3) . . ?
C11 N6 C7 122.5(3) . . ?
C10 N7 C15 120.9(3) . 2_576 ?
C12 N7 C10 120.5(3) 2_576 . ?
C12 N7 C15 110.9(3) 2_576 2_576 ?
C11 N8 C15 121.3(3) . 2_576 ?
C14 N8 C11 122.5(3) 2_576 . ?
C14 N8 C15 112.3(3) 2_576 2_576 ?
C12 N9 C13 111.2(3) . . ?
C12 N9 C16 121.2(3) . . ?
C13 N9 C16 121.5(3) . . ?
C13 N10 C17 120.8(3) . . ?
C14 N10 C13 111.7(3) . . ?
C14 N10 C17 121.7(3) . . ?
C18 N11 C16 121.1(3) . . ?
C18 N11 C21 111.8(3) . . ?
C21 N11 C16 123.1(3) . . ?
C20 N12 C17 121.3(3) . . ?
C20 N12 C21 112.6(3) . . ?
C21 N12 C17 122.5(3) . . ?
C18 N13 C19 112.2(3) . . ?
C18 N13 C22 122.5(3) . . ?
C22 N13 C19 123.7(3) . . ?
C19 N14 C23 123.5(3) . . ?
C20 N14 C19 112.9(3) . . ?
C20 N14 C23 122.4(3) . . ?
C22 N15 C25 123.0(3) . . ?
C24 N15 C22 124.1(3) . . ?
C24 N15 C25 112.1(3) . . ?
C23 N16 C25 122.8(3) . . ?
C26 N16 C23 122.3(3) . . ?
C26 N16 C25 112.3(3) . . ?
C1 O1 Na1 139.8(3) . . ?
C24 O9 Na1 142.4(4) . . ?
O14 O14 Na1 76.9(3) 10_655 . ?
O9 Na1 O1 145.65(18) . . ?
O9 Na1 O13 97.3(3) . 10_655 ?
O9 Na1 O13 97.3(3) . . ?
O11 Na1 O1 76.3(3) . . ?
O11 Na1 O1 76.3(3) 10_655 . ?
O11 Na1 O9 78.4(3) 10_655 . ?
O11 Na1 O9 78.4(3) . . ?
O11 Na1 O11 84.5(8) . 10_655 ?
O11 Na1 O13 165.0(5) 10_655 . ?
O11 Na1 O13 165.0(5) . 10_655 ?
O11 Na1 O13 80.5(5) 10_655 10_655 ?
O11 Na1 O13 80.5(5) . . ?
O11 Na1 O14 145.5(4) . 10_655 ?
O11 Na1 O14 121.2(5) 10_655 10_655 ?
O12 Na1 O1 80.6(3) . . ?
O12 Na1 O1 80.6(3) 10_655 . ?
O12 Na1 O9 84.3(3) . . ?
O12 Na1 O9 84.3(3) 10_655 . ?
O12 Na1 O12 127.0(7) 10_655 . ?
O12 Na1 O14 126.8(4) . 10_655 ?
O12 Na1 O14 101.2(5) . . ?
O12 Na1 O14 101.2(5) 10_655 10_655 ?
O12 Na1 O14 126.8(4) 10_655 . ?
O13 Na1 O1 101.0(3) 10_655 . ?
O13 Na1 O1 101.0(3) . . ?
O13 Na1 O13 114.5(7) . 10_655 ?
O14 Na1 O1 87.4(3) 10_655 . ?
O14 Na1 O1 87.4(3) . . ?
O14 Na1 O9 125.9(3) 10_655 . ?
O14 Na1 O9 125.9(3) . . ?
O14 Na1 O14 26.2(6) 10_655 . ?
Cl1 Zn2 Cl4 108.20(7) . . ?
Cl2 Zn2 Cl1 112.68(5) . . ?
Cl2 Zn2 Cl3 109.24(6) . . ?
Cl2 Zn2 Cl4 108.41(9) . . ?
Cl3 Zn2 Cl1 108.80(5) . . ?
Cl3 Zn2 Cl4 109.47(7) . . ?
C1C C1B C1E 115.5 . . ?
C1D C1B C1C 116.8 . . ?
C1D C1B C1E 127.6 . . ?
C1B C1C H1C 120.0 . . ?
C1F C1C C1B 120.0 . . ?
C1F C1C H1C 120.0 . . ?
C1B C1D H1D 120.8 . . ?
C1B C1D C1G 118.4 . . ?
C1G C1D H1D 120.8 . . ?
C1B C1E H1EA 109.3 . . ?
C1B C1E H1EB 109.3 . . ?
C1B C1E N19 111.7 . . ?
H1EA C1E H1EB 107.9 . . ?
N19 C1E H1EA 109.3 . . ?
N19 C1E H1EB 109.3 . . ?
C1C C1F H1F 120.0 . . ?
C1H C1F C1C 120.0 . . ?
C1H C1F H1F 120.0 . . ?
C1D C1G H1G 117.4 . . ?
C1H C1G C1D 125.3 . . ?
C1H C1G H1G 117.4 . . ?
C1I N19 C1E 120.2 . . ?
C1J N19 C1E 121.2 . . ?
C1J N19 C1I 118.3 . . ?
C1F C1H H1H 120.3 . . ?
C1G C1H C1F 119.4 . . ?
C1G C1H H1H 120.3 . . ?
N19 C1I H1I 119.0 . . ?
C1K C1I N19 122.1 . . ?
C1K C1I H1I 119.0 . . ?
N19 C1J H1J 118.7 . . ?
C1L C1J N19 122.6 . . ?
C1L C1J H1J 118.7 . . ?
C1I C1K H1K 119.6 . . ?
C1I C1K C1M 120.9 . . ?
C1M C1K H1K 119.6 . . ?
C1J C1L H1L 119.7 . . ?
C1J C1L C1M 120.6 . . ?
C1M C1L H1L 119.7 . . ?
C1L C1M C1K 115.4 . . ?
N26 C1M C1K 127.4 . . ?
N26 C1M C1L 117.1 . . ?
C1M N26 C1N 115.7 . . ?
C1M N26 C1O 132.0 . . ?
C1O N26 C1N 112.1 . . ?
N26 C1N H1NA 111.6 . . ?
N26 C1N H1NB 111.6 . . ?
H1NA C1N H1NB 109.4 . . ?
C1P C1N N26 100.8 . . ?
C1P C1N H1NA 111.6 . . ?
C1P C1N H1NB 111.6 . . ?
N26 C1O H1O 126.9 . . ?
N26 C1O C1Q 106.2 . . ?
C1Q C1O H1O 126.9 . . ?
C1N C1P H1PA 110.9 . . ?
C1N C1P H1PB 110.9 . . ?
C1N C1P C1Q 104.0 . . ?
H1PA C1P H1PB 109.0 . . ?
C1Q C1P H1PA 110.9 . . ?
C1Q C1P H1PB 110.9 . . ?
C1O C1Q H1QA 110.9 . . ?
C1O C1Q H1QB 110.9 . . ?
C1P C1Q C1O 104.1 . . ?
C1P C1Q H1QA 110.9 . . ?
C1P C1Q H1QB 110.9 . . ?
H1QA C1Q H1QB 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C2 N1 C1 -4.0(3) 10_655 . . . ?
C2 C2 N1 C4 -169.1(2) 10_655 . . . ?
C2 C2 N2 C3 3.2(3) 10_655 . . . ?
C2 C2 N2 C5 174.6(2) 10_655 . . . ?
C7 C9 N3 C4 169.6(3) . . . . ?
C7 C9 N3 C6 -1.2(3) . . . . ?
C7 C9 N4 C5 -165.3(3) . . . . ?
C7 C9 N4 C8 -8.5(3) . . . . ?
C9 C7 N5 C6 -8.5(4) . . . . ?
C9 C7 N5 C10 -166.1(3) . . . . ?
C9 C7 N6 C8 -1.4(4) . . . . ?
C9 C7 N6 C11 158.0(3) . . . . ?
C15 C13 N9 C12 -2.6(4) . . . . ?
C15 C13 N9 C16 -155.3(3) . . . . ?
C15 C13 N10 C14 6.1(4) . . . . ?
C15 C13 N10 C17 159.7(3) . . . . ?
C19 C21 N11 C16 164.7(3) . . . . ?
C19 C21 N11 C18 6.9(4) . . . . ?
C19 C21 N12 C17 -158.2(3) . . . . ?
C19 C21 N12 C20 0.6(4) . . . . ?
C21 C19 N13 C18 -2.5(4) . . . . ?
C21 C19 N13 C22 -168.6(3) . . . . ?
C21 C19 N14 C20 4.3(4) . . . . ?
C21 C19 N14 C23 171.9(3) . . . . ?
C25 C25 N15 C22 171.5(2) 10_655 . . . ?
C25 C25 N15 C24 1.3(3) 10_655 . . . ?
C25 C25 N16 C23 -167.0(2) 10_655 . . . ?
C25 C25 N16 C26 -4.5(3) 10_655 . . . ?
N1 C1 N1 C2 6.7(5) 10_655 . . . ?
N1 C1 N1 C4 172.1(2) 10_655 . . . ?
N1 C1 O1 Na1 89.9(4) . . . . ?
N1 C1 O1 Na1 -89.9(4) 10_655 . . . ?
N1 C2 N2 C3 115.3(3) . . . . ?
N1 C2 N2 C5 -73.2(4) . . . . ?
N1 C4 N3 C6 -105.2(4) . . . . ?
N1 C4 N3 C9 85.0(4) . . . . ?
N2 C2 N1 C1 -116.0(3) . . . . ?
N2 C2 N1 C4 78.9(4) . . . . ?
N2 C3 N2 C2 -5.3(4) 10_655 . . . ?
N2 C3 N2 C5 -176.89(19) 10_655 . . . ?
N2 C5 N4 C8 115.5(3) . . . . ?
N2 C5 N4 C9 -90.2(3) . . . . ?
N3 C4 N1 C1 108.0(4) . . . . ?
N3 C4 N1 C2 -88.4(4) . . . . ?
N3 C6 N5 C7 8.1(4) . . . . ?
N3 C6 N5 C10 166.0(3) . . . . ?
N3 C9 N4 C5 83.2(3) . . . . ?
N3 C9 N4 C8 -120.1(3) . . . . ?
N4 C5 N2 C2 83.2(4) . . . . ?
N4 C5 N2 C3 -106.1(3) . . . . ?
N4 C8 N6 C7 -3.8(4) . . . . ?
N4 C8 N6 C11 -163.5(3) . . . . ?
N4 C9 N3 C4 -78.9(4) . . . . ?
N4 C9 N3 C6 110.3(3) . . . . ?
N5 C6 N3 C4 -174.8(3) . . . . ?
N5 C6 N3 C9 -4.0(4) . . . . ?
N5 C7 C9 N3 5.5(3) . . . . ?
N5 C7 C9 N4 -113.8(3) . . . . ?
N5 C7 N6 C8 109.4(3) . . . . ?
N5 C7 N6 C11 -91.1(4) . . . . ?
N5 C10 N7 C12 -130.1(3) . . . 2_576 ?
N5 C10 N7 C15 83.4(4) . . . 2_576 ?
N6 C7 C9 N3 125.0(3) . . . . ?
N6 C7 C9 N4 5.7(3) . . . . ?
N6 C7 N5 C6 -119.6(3) . . . . ?
N6 C7 N5 C10 82.7(4) . . . . ?
N6 C8 N4 C5 164.5(3) . . . . ?
N6 C8 N4 C9 8.0(4) . . . . ?
N6 C11 N8 C14 126.5(3) . . . 2_576 ?
N6 C11 N8 C15 -77.6(4) . . . 2_576 ?
N7 C10 N5 C6 128.1(3) . . . . ?
N7 C10 N5 C7 -76.2(4) . . . . ?
N7 C12 N9 C13 6.8(4) 2_576 . . . ?
N7 C12 N9 C16 159.6(3) 2_576 . . . ?
N8 C11 N6 C7 83.8(4) . . . . ?
N8 C11 N6 C8 -118.5(3) . . . . ?
N8 C14 N10 C13 -8.4(4) 2_576 . . . ?
N8 C14 N10 C17 -161.7(3) 2_576 . . . ?
N9 C13 C15 N7 -2.2(3) . . . 2_576 ?
N9 C13 C15 N8 -121.6(3) . . . 2_576 ?
N9 C13 N10 C14 118.9(3) . . . . ?
N9 C13 N10 C17 -87.5(4) . . . . ?
N9 C16 N11 C18 -127.3(3) . . . . ?
N9 C16 N11 C21 76.9(4) . . . . ?
N10 C13 C15 N7 117.8(3) . . . 2_576 ?
N10 C13 C15 N8 -1.6(3) . . . 2_576 ?
N10 C13 N9 C12 -115.2(3) . . . . ?
N10 C13 N9 C16 92.2(4) . . . . ?
N10 C17 N12 C20 119.0(4) . . . . ?
N10 C17 N12 C21 -84.1(4) . . . . ?
N11 C16 N9 C12 127.6(3) . . . . ?
N11 C16 N9 C13 -82.4(4) . . . . ?
N11 C18 N13 C19 6.9(4) . . . . ?
N11 C18 N13 C22 173.2(3) . . . . ?
N11 C21 N12 C17 89.9(4) . . . . ?
N11 C21 N12 C20 -111.3(3) . . . . ?
N12 C17 N10 C13 79.1(4) . . . . ?
N12 C17 N10 C14 -129.9(4) . . . . ?
N12 C20 N14 C19 -4.2(4) . . . . ?
N12 C20 N14 C23 -171.9(3) . . . . ?
N12 C21 N11 C16 -83.6(4) . . . . ?
N12 C21 N11 C18 118.7(3) . . . . ?
N13 C18 N11 C16 -167.0(3) . . . . ?
N13 C18 N11 C21 -8.8(4) . . . . ?
N13 C19 C21 N11 -2.5(3) . . . . ?
N13 C19 C21 N12 -122.2(3) . . . . ?
N13 C19 N14 C20 115.5(3) . . . . ?
N13 C19 N14 C23 -76.9(4) . . . . ?
N13 C22 N15 C24 -106.9(4) . . . . ?
N13 C22 N15 C25 84.1(4) . . . . ?
N14 C19 C21 N11 116.9(3) . . . . ?
N14 C19 C21 N12 -2.8(3) . . . . ?
N14 C19 N13 C18 -113.5(3) . . . . ?
N14 C19 N13 C22 80.4(4) . . . . ?
N14 C20 N12 C17 161.2(3) . . . . ?
N14 C20 N12 C21 2.1(4) . . . . ?
N14 C23 N16 C25 -89.2(4) . . . . ?
N14 C23 N16 C26 110.1(4) . . . . ?
N15 C22 N13 C18 107.0(4) . . . . ?
N15 C22 N13 C19 -88.4(4) . . . . ?
N15 C24 N15 C22 -172.3(2) 10_655 . . . ?
N15 C24 N15 C25 -2.3(5) 10_655 . . . ?
N15 C24 O9 Na1 89.1(4) 10_655 . . . ?
N15 C24 O9 Na1 -89.1(4) . . . . ?
N15 C25 N16 C23 81.5(4) . . . . ?
N15 C25 N16 C26 -116.0(3) . . . . ?
N16 C23 N14 C19 85.3(4) . . . . ?
N16 C23 N14 C20 -108.4(4) . . . . ?
N16 C25 N15 C22 -77.1(4) . . . . ?
N16 C25 N15 C24 112.7(3) . . . . ?
N16 C26 N16 C23 170.1(2) 10_655 . . . ?
N16 C26 N16 C25 7.5(5) 10_655 . . . ?
O1 C1 N1 C2 -173.1(4) . . . . ?
O1 C1 N1 C4 -7.7(6) . . . . ?
O2 C3 N2 C2 172.5(4) . . . . ?
O2 C3 N2 C5 0.9(6) . . . . ?
O3 C6 N3 C4 4.7(6) . . . . ?
O3 C6 N3 C9 175.4(3) . . . . ?
O3 C6 N5 C7 -171.3(4) . . . . ?
O3 C6 N5 C10 -13.5(6) . . . . ?
O4 C8 N4 C5 -14.6(5) . . . . ?
O4 C8 N4 C9 -171.1(3) . . . . ?
O4 C8 N6 C7 175.3(3) . . . . ?
O4 C8 N6 C11 15.6(5) . . . . ?
O5 C12 N9 C13 -173.5(4) . . . . ?
O5 C12 N9 C16 -20.7(6) . . . . ?
O6 C14 N10 C13 172.1(4) . . . . ?
O6 C14 N10 C17 18.8(6) . . . . ?
O7 C18 N11 C16 13.1(5) . . . . ?
O7 C18 N11 C21 171.4(3) . . . . ?
O7 C18 N13 C19 -173.2(3) . . . . ?
O7 C18 N13 C22 -6.9(5) . . . . ?
O8 C20 N12 C17 -17.4(6) . . . . ?
O8 C20 N12 C21 -176.5(4) . . . . ?
O8 C20 N14 C19 174.4(3) . . . . ?
O8 C20 N14 C23 6.7(6) . . . . ?
O9 C24 N15 C22 6.2(7) . . . . ?
O9 C24 N15 C25 176.2(4) . . . . ?
O10 C26 N16 C23 -8.2(6) . . . . ?
O10 C26 N16 C25 -170.8(4) . . . . ?
C1B C1C C1F C1H -0.4 . . . . ?
C1B C1D C1G C1H -1.8 . . . . ?
C1B C1E N19 C1I -83.5 . . . . ?
C1B C1E N19 C1J 91.7 . . . . ?
C1C C1B C1D C1G 0.8 . . . . ?
C1C C1B C1E N19 -91.3 . . . . ?
C1C C1F C1H C1G -0.6 . . . . ?
C1D C1B C1C C1F 0.2 . . . . ?
C1D C1B C1E N19 85.4 . . . . ?
C1D C1G C1H C1F 1.7 . . . . ?
C1E C1B C1C C1F 177.2 . . . . ?
C1E C1B C1D C1G -175.9 . . . . ?
C1E N19 C1I C1K 175.2 . . . . ?
C1E N19 C1J C1L -174.3 . . . . ?
N19 C1I C1K C1M -0.7 . . . . ?
N19 C1J C1L C1M -1.1 . . . . ?
C1I N19 C1J C1L 1.0 . . . . ?
C1I C1K C1M C1L 0.6 . . . . ?
C1I C1K C1M N26 -175.8 . . . . ?
C1J N19 C1I C1K -0.1 . . . . ?
C1J C1L C1M C1K 0.3 . . . . ?
C1J C1L C1M N26 177.0 . . . . ?
C1K C1M N26 C1N -3.6 . . . . ?
C1K C1M N26 C1O -178.3 . . . . ?
C1L C1M N26 C1N -179.9 . . . . ?
C1L C1M N26 C1O 5.4 . . . . ?
C1M N26 C1N C1P 171.0 . . . . ?
C1M N26 C1O C1Q 165.8 . . . . ?
N26 C1N C1P C1Q 29.6 . . . . ?
N26 C1O C1Q C1P 28.0 . . . . ?
C1N N26 C1O C1Q -9.0 . . . . ?
C1N C1P C1Q C1O -36.2 . . . . ?
C1O N26 C1N C1P -13.3 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.234 0.628 145.6 31.3 ?
2 0.000 0.266 0.128 145.6 30.7 ?
3 0.000 0.734 0.872 145.6 31.4 ?
4 0.000 0.766 0.372 145.6 30.9 ?
5 0.250 -0.186 -0.896 2065.9 449.9 ?
6 0.500 0.266 0.372 145.6 30.9 ?
7 0.500 0.234 0.872 145.6 31.4 ?
8 0.500 0.766 0.128 145.6 30.7 ?
9 0.500 0.734 0.628 145.6 31.3 ?
10 0.750 -0.299 -0.431 2065.9 449.9 ?


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

data_Q8GCd
_database_code_depnum_ccdc_archive 'CCDC 1954808'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_audit_creation_date             2020-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H24 N16 O8), C12 H12 N, Cd3 Cl11'
_chemical_formula_sum            'C60 H79 Cd3 Cl11 N34 O20'
_chemical_formula_weight         2323.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.6911(4)
_cell_length_b                   32.6874(6)
_cell_length_c                   20.6631(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.9000(10)
_cell_angle_gamma                90
_cell_volume                     13723.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.34
_cell_measurement_theta_min      3.47
_shelx_estimated_absorpt_T_max   0.345
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    6.137
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
Data were corrected for decay and absorption using the program SADABS
 based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            228968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.122
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24210
_reflns_number_total             26957
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex III'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.143
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         26957
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. Discrepancy between 
 calculated and reported formulae arose due to the inability to fully model
 the guest cations in addition to removal of diffuse density associated 
 with water of crystallisation and hdyronium ions relating to charge 
 balance under acidic conditions. One part of each guest cation protrudes
 into a region of diffuse density so could not be modelled appropriately. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C52-C51 = C51-C50 = C50-C49 = C54-C49 = C53-C52 = C54-C53
 1.39 with sigma of 0.02
 N33-C60 = N33-C56 = C57-C56 = C59-C58 = C58-C57 = C60-C59
 1.39 with sigma of 0.02
 C55-C49 = N33-C55
 1.45 with sigma of 0.02
 C50-C55 \\sim C55-C54
 with sigma of 0.001
3. Restrained planarity
 C56, C57, C58, C59, C60, N33
 with sigma of 0.1
 C49, C50, C51, C52, C53, C54
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(N33) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C49, C50, C54, C55, C51, C53, N33, C52, C56, C60, C57, C59, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5) H52(0.5)
 C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5)
 H56(0.5) C57(0.5) H57(0.5) C58(0.5) H58(0.5) C59(0.5) H59(0.5) C60(0.5)
 H60(0.5) N33(0.5) C1A(0.5) C1B(0.5) H1BA(0.5) C1C(0.5) H1C(0.5) C1D(0.5)
 H1DA(0.5) H1DB(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) N1A(0.5) C1G(0.5)
 H1G(0.5) C1H(0.5) H1H(0.5) C1I(0.5) H1I(0.5) C1J(0.5) H1J(0.5) C1K(0.5)
 H1K(0.5) C1L(0.5) H1L(0.5)
 Fixed Uiso: C1A(0.2) C1B(0.2) C1C(0.2) C1D(0.2) C1E(0.2) C1F(0.2) N1A(0.2)
 C1G(0.2) C1H(0.2) C1I(0.2) C1J(0.2) C1K(0.2) C1L(0.2)
7.a Free rotating group:
 C1A(C1B,C1C,C1D,C1E,C1F,N1A,C1G,C1H,C1I,C1J,C1K,C1L)
7.b Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C13(H13), C14(H14), C19(H19), C20(H20), C24(H24),
 C27(H27), C28(H28), C33(H33), C34(H34), C39(H39), C40(H40), C45(H45), C46(H46)
7.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B),
 C16(H16A,H16B), C17(H17A,H17B), C22(H22A,H22B), C25(H25A,H25B), C30(H30A,H30B),
  C31(H31A,H31B), C36(H36A,H36B), C37(H37A,H37B), C42(H42A,H42B), C43(H43A,
 H43B), C48(H48A,H48B), C55(H55A,H55B), C1D(H1DA,H1DB)
7.d Aromatic/amide H refined with riding coordinates:
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C1B(H1BA), C1C(H1C), C1E(H1E), C1F(H1F),
 C1G(H1G), C1H(H1H), C1I(H1I), C1J(H1J), C1K(H1K), C1L(H1L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C0AA C 0.4810(3) 0.68598(15) 1.0110(3) 0.0722(14) Uani 1 1 d . . . . .
C1 C -0.0086(3) 0.29851(12) 0.4078(2) 0.0614(11) Uani 1 1 d . . . . .
H1A H -0.027972 0.272862 0.387205 0.074 Uiso 1 1 calc R . . . .
H1B H 0.038802 0.293525 0.424592 0.074 Uiso 1 1 calc R . . . .
C2 C -0.0734(3) 0.33401(13) 0.3056(2) 0.0622(11) Uani 1 1 d . . . . .
H2 H -0.085097 0.307475 0.282239 0.075 Uiso 1 1 calc R . . . .
C3 C 0.0361(3) 0.35204(12) 0.3445(2) 0.0569(10) Uani 1 1 d . . . . .
C4 C 0.0610(3) 0.39491(14) 0.2546(3) 0.0661(12) Uani 1 1 d . . . . .
H4A H 0.053559 0.385755 0.208142 0.079 Uiso 1 1 calc R . . . .
H4B H 0.106558 0.387305 0.275363 0.079 Uiso 1 1 calc R . . . .
C5 C -0.1072(2) 0.43337(13) 0.2160(2) 0.0568(9) Uani 1 1 d . . . . .
H5A H -0.107457 0.421746 0.171704 0.068 Uiso 1 1 calc R . . . .
H5B H -0.150858 0.445852 0.215580 0.068 Uiso 1 1 calc R . . . .
C6 C 0.1071(3) 0.46372(14) 0.2810(2) 0.0612(10) Uani 1 1 d . . . . .
C7 C 0.0052(2) 0.46001(12) 0.20843(19) 0.0529(9) Uani 1 1 d . . . . .
H7 H 0.000277 0.447436 0.163642 0.064 Uiso 1 1 calc R . . . .
C8 C 0.0319(2) 0.50461(12) 0.20955(19) 0.0520(9) Uani 1 1 d . . . . .
H8 H 0.040965 0.512840 0.165511 0.062 Uiso 1 1 calc R . . . .
C9 C -0.0733(2) 0.50522(12) 0.23493(18) 0.0506(8) Uani 1 1 d . . . . .
C10 C 0.1405(2) 0.53463(15) 0.2642(2) 0.0607(10) Uani 1 1 d . . . . .
H10A H 0.146042 0.542675 0.219398 0.073 Uiso 1 1 calc R . . . .
H10B H 0.183116 0.523688 0.287726 0.073 Uiso 1 1 calc R . . . .
C11 C -0.0273(2) 0.57206(12) 0.2127(2) 0.0544(9) Uani 1 1 d . . . . .
H11A H -0.014821 0.577333 0.169540 0.065 Uiso 1 1 calc R . . . .
H11B H -0.074025 0.580066 0.209235 0.065 Uiso 1 1 calc R . . . .
C12 C 0.1662(2) 0.58481(16) 0.3536(2) 0.0637(11) Uani 1 1 d . . . . .
C13 C 0.0829(2) 0.60286(13) 0.2649(2) 0.0536(9) Uani 1 1 d . . . . .
H13 H 0.093058 0.608380 0.220254 0.064 Uiso 1 1 calc R . . . .
C14 C 0.1005(2) 0.63969(14) 0.3119(2) 0.0575(10) Uani 1 1 d . . . . .
H14 H 0.117638 0.663257 0.289228 0.069 Uiso 1 1 calc R . . . .
C15 C -0.0133(2) 0.62541(12) 0.2978(2) 0.0532(9) Uani 1 1 d . . . . .
C16 C 0.1886(2) 0.65120(17) 0.4105(2) 0.0674(12) Uani 1 1 d . . . . .
H16A H 0.197521 0.676435 0.387133 0.081 Uiso 1 1 calc R . . . .
H16B H 0.231412 0.637854 0.427474 0.081 Uiso 1 1 calc R . . . .
C17 C 0.0245(3) 0.68738(12) 0.3609(2) 0.0612(11) Uani 1 1 d . . . . .
H17A H -0.023352 0.693121 0.350846 0.073 Uiso 1 1 calc R . . . .
H17B H 0.047087 0.709764 0.341795 0.073 Uiso 1 1 calc R . . . .
C18 C 0.1852(2) 0.65032(13) 0.5286(2) 0.0596(10) Uani 1 1 d . . . . .
C19 C 0.1126(3) 0.69582(12) 0.4635(2) 0.0588(10) Uani 1 1 d . . . . .
H19 H 0.129480 0.721112 0.445110 0.071 Uiso 1 1 calc R . . . .
C20 C 0.1073(3) 0.70162(12) 0.5373(2) 0.0587(10) Uani 1 1 d . . . . .
H20 H 0.118182 0.730200 0.552845 0.070 Uiso 1 1 calc R . . . .
C21 C 0.0043(3) 0.68576(11) 0.4755(2) 0.0563(10) Uani 1 1 d . . . . .
C22 C 0.1746(3) 0.66989(16) 0.6420(2) 0.0675(12) Uani 1 1 d . . . . .
H22A H 0.218448 0.656776 0.652985 0.081 Uiso 1 1 calc R . . . .
H22B H 0.178816 0.698010 0.660122 0.081 Uiso 1 1 calc R . . . .
C23 C 0.1438(2) 0.60921(13) 0.6996(2) 0.0574(10) Uani 1 1 d . . . . .
C24 C 0.0519(3) 0.63287(13) 0.7402(2) 0.0590(10) Uani 1 1 d . . . . .
H24 H 0.056813 0.643088 0.786509 0.071 Uiso 1 1 calc R . . . .
C25 C 0.7859(2) 0.42725(15) 1.0282(3) 0.0627(10) Uani 1 1 d . . . . .
H25A H 0.828906 0.421625 1.015657 0.075 Uiso 1 1 calc R . . . .
H25B H 0.788945 0.418736 1.074647 0.075 Uiso 1 1 calc R . . . .
C26 C 0.76675(19) 0.49407(14) 1.0771(2) 0.0574(10) Uani 1 1 d . . . . .
C27 C 0.7916(2) 0.49540(15) 0.9720(2) 0.0610(10) Uani 1 1 d . . . . .
H27 H 0.835745 0.487273 0.963071 0.073 Uiso 1 1 calc R . . . .
C28 C 0.7922(2) 0.53923(15) 0.9985(2) 0.0611(10) Uani 1 1 d . . . . .
H28 H 0.836750 0.552001 1.003025 0.073 Uiso 1 1 calc R . . . .
C29 C 0.7201(3) 0.53738(19) 0.8974(3) 0.0743(13) Uani 1 1 d . . . . .
C30 C 0.7877(2) 0.56532(15) 1.1129(3) 0.0632(11) Uani 1 1 d . . . . .
H30A H 0.832144 0.576563 1.112893 0.076 Uiso 1 1 calc R . . . .
H30B H 0.788338 0.552404 1.156365 0.076 Uiso 1 1 calc R . . . .
C31 C 0.7455(3) 0.60496(17) 0.9451(3) 0.0756(14) Uani 1 1 d . . . . .
H31A H 0.791951 0.613992 0.952518 0.091 Uiso 1 1 calc R . . . .
H31B H 0.724440 0.613179 0.899886 0.091 Uiso 1 1 calc R . . . .
C32 C 0.7042(2) 0.60777(17) 1.1515(3) 0.0670(12) Uani 1 1 d . . . . .
C33 C 0.7438(2) 0.63219(16) 1.0594(3) 0.0675(12) Uani 1 1 d . . . . .
H33 H 0.789813 0.642508 1.063078 0.081 Uiso 1 1 calc R . . . .
C34 C 0.6985(2) 0.66451(16) 1.0826(3) 0.0714(13) Uani 1 1 d . . . . .
H34 H 0.722783 0.690518 1.096015 0.086 Uiso 1 1 calc R . . . .
C35 C 0.6579(3) 0.64895(16) 0.9725(3) 0.0732(13) Uani 1 1 d . . . . .
C36 C 0.6440(2) 0.6665(2) 1.1837(3) 0.0804(15) Uani 1 1 d . . . . .
H36A H 0.661912 0.694625 1.190701 0.096 Uiso 1 1 calc R . . . .
H36B H 0.653750 0.652072 1.226548 0.096 Uiso 1 1 calc R . . . .
C37 C 0.5984(3) 0.70275(18) 1.0173(4) 0.0856(18) Uani 1 1 d . . . . .
H37A H 0.582371 0.707886 0.969726 0.103 Uiso 1 1 calc R . . . .
H37B H 0.619028 0.728246 1.037188 0.103 Uiso 1 1 calc R . . . .
C38 C 0.5308(2) 0.64711(19) 1.1915(3) 0.0748(14) Uani 1 1 d . . . . .
C39 C 0.5409(2) 0.69997(17) 1.1170(3) 0.0746(14) Uani 1 1 d . . . . .
H39 H 0.556350 0.728123 1.131220 0.089 Uiso 1 1 calc R . . . .
C40 C 0.4668(2) 0.69316(16) 1.1206(3) 0.0736(14) Uani 1 1 d . . . . .
H40 H 0.447409 0.718294 1.136850 0.088 Uiso 1 1 calc R . . . .
C42 C 0.4124(3) 0.6480(2) 1.1936(3) 0.0818(16) Uani 1 1 d . . . . .
H42A H 0.388879 0.672752 1.204070 0.098 Uiso 1 1 calc R . . . .
H42B H 0.428553 0.633328 1.235521 0.098 Uiso 1 1 calc R . . . .
C43 C 0.3674(2) 0.68590(15) 1.0278(3) 0.0708(13) Uani 1 1 d . . . . .
H43A H 0.359574 0.691465 0.979811 0.085 Uiso 1 1 calc R . . . .
H43B H 0.347801 0.708648 1.049136 0.085 Uiso 1 1 calc R . . . .
C44 C 0.3537(2) 0.5828(2) 1.1681(3) 0.0741(14) Uani 1 1 d . . . . .
C45 C 0.3143(2) 0.63834(17) 1.1015(3) 0.0676(12) Uani 1 1 d . . . . .
H45 H 0.292372 0.662176 1.118737 0.081 Uiso 1 1 calc R . . . .
C46 C 0.2671(2) 0.60246(17) 1.0837(3) 0.0662(12) Uani 1 1 d . . . . .
H46 H 0.222671 0.608846 1.093382 0.079 Uiso 1 1 calc R . . . .
C47 C 0.3019(2) 0.62453(15) 0.9885(3) 0.0622(11) Uani 1 1 d . . . . .
C48 C 0.2629(3) 0.53344(19) 1.1395(3) 0.0730(13) Uani 1 1 d . . . . .
H48A H 0.218087 0.541596 1.144774 0.088 Uiso 1 1 calc R . . . .
H48B H 0.285702 0.521699 1.181829 0.088 Uiso 1 1 calc R . . . .
C49 C 0.5656(9) 0.5324(6) 1.0885(10) 0.153(5) Uani 0.5 1 d D U P . .
C50 C 0.5933(10) 0.5398(6) 1.0330(7) 0.143(4) Uani 0.5 1 d D U P . .
H50 H 0.633698 0.525795 1.033667 0.171 Uiso 0.5 1 calc R . P . .
C51 C 0.5743(9) 0.5627(5) 0.9792(10) 0.132(4) Uani 0.5 1 d D U P . .
H51 H 0.596345 0.565514 0.943053 0.159 Uiso 0.5 1 calc R . P . .
C52 C 0.5172(9) 0.5812(6) 0.9863(10) 0.124(4) Uani 0.5 1 d D U P . .
H52 H 0.500940 0.600670 0.953045 0.149 Uiso 0.5 1 calc R . P . .
C53 C 0.4788(10) 0.5764(5) 1.0335(8) 0.123(4) Uani 0.5 1 d D U P . .
H53 H 0.435925 0.587726 1.028902 0.148 Uiso 0.5 1 calc R . P . .
C54 C 0.5075(9) 0.5538(6) 1.0884(10) 0.140(5) Uani 0.5 1 d D U P . .
H54 H 0.487381 0.552934 1.126056 0.168 Uiso 0.5 1 calc R . P . .
C55 C 0.5935(9) 0.5035(7) 1.1399(10) 0.159(4) Uani 0.5 1 d D U P . .
H55A H 0.594382 0.476084 1.119603 0.191 Uiso 0.5 1 calc R . P . .
H55B H 0.639686 0.511501 1.157143 0.191 Uiso 0.5 1 calc R . P . .
C56 C 0.5183(13) 0.4661(8) 1.1836(15) 0.189(6) Uani 0.5 1 d D U P . .
H56 H 0.518986 0.446740 1.149436 0.226 Uiso 0.5 1 calc R . P . .
C57 C 0.4761(15) 0.4641(9) 1.2284(14) 0.204(7) Uani 0.5 1 d D U P . .
H57 H 0.442311 0.444112 1.225660 0.245 Uiso 0.5 1 calc R . P . .
C58 C 0.4872(15) 0.4938(8) 1.2774(16) 0.197(7) Uani 0.5 1 d D U P . .
H58 H 0.459442 0.494777 1.309068 0.236 Uiso 0.5 1 calc R . P . .
C59 C 0.5383(15) 0.5221(10) 1.2812(17) 0.206(7) Uani 0.5 1 d D U P . .
H59 H 0.541938 0.540460 1.317421 0.247 Uiso 0.5 1 calc R . P . .
C60 C 0.5848(14) 0.5283(8) 1.2414(13) 0.179(6) Uani 0.5 1 d D U P . .
H60 H 0.621516 0.546169 1.245292 0.215 Uiso 0.5 1 calc R . P . .
Cd1 Cd 0.18022(2) 0.80272(2) 0.67836(2) 0.05629(9) Uani 1 1 d . . . . .
Cd2 Cd 0.04222(2) 0.84808(2) 0.54270(2) 0.04790(8) Uani 1 1 d . . . . .
Cd3 Cd -0.01408(2) 0.94306(2) 0.48635(2) 0.04247(8) Uani 1 1 d . . . . .
Cl1 Cl 0.28189(8) 0.76046(4) 0.66194(11) 0.0979(5) Uani 1 1 d . . . . .
Cl2 Cl 0.16194(6) 0.75690(3) 0.77023(6) 0.0663(3) Uani 1 1 d . . . . .
Cl3 Cl 0.23018(6) 0.86703(3) 0.72981(6) 0.0616(2) Uani 1 1 d . . . . .
Cl4 Cl 0.16045(6) 0.81612(4) 0.55216(6) 0.0642(2) Uani 1 1 d . . . . .
Cl5 Cl 0.05012(6) 0.81705(3) 0.65966(5) 0.0639(2) Uani 1 1 d . . . . .
Cl6 Cl -0.01540(6) 0.78555(3) 0.48383(6) 0.0656(3) Uani 1 1 d . . . . .
Cl7 Cl -0.07335(5) 0.88348(3) 0.54233(5) 0.0511(2) Uani 1 1 d . . . . .
Cl8 Cl 0.04178(5) 0.88367(3) 0.42700(4) 0.04969(19) Uani 1 1 d . . . . .
Cl9 Cl 0.08575(4) 0.92159(3) 0.58535(4) 0.04607(18) Uani 1 1 d . . . . .
Cl10 Cl -0.11226(5) 0.94603(3) 0.38927(5) 0.0523(2) Uani 1 1 d . . . . .
Cl11 Cl -0.05585(4) 1.00005(2) 0.55711(4) 0.04451(17) Uani 1 1 d . . . . .
N1 N -0.0156(2) 0.33052(11) 0.35773(18) 0.0614(9) Uani 1 1 d . . . . .
N2 N 0.0155(2) 0.37380(11) 0.28823(18) 0.0592(8) Uani 1 1 d . . . . .
N3 N 0.0545(2) 0.43907(11) 0.25624(18) 0.0577(8) Uani 1 1 d . . . . .
N4 N 0.09207(18) 0.50310(11) 0.25891(18) 0.0556(8) Uani 1 1 d . . . . .
N5 N -0.05775(19) 0.46474(10) 0.22885(17) 0.0549(8) Uani 1 1 d . . . . .
N6 N -0.02056(18) 0.52870(10) 0.22745(16) 0.0519(7) Uani 1 1 d . . . . .
N7 N 0.12380(18) 0.57075(11) 0.29880(17) 0.0555(8) Uani 1 1 d . . . . .
N8 N 0.14908(19) 0.62413(12) 0.36411(18) 0.0600(8) Uani 1 1 d . . . . .
N9 N 0.01300(18) 0.59692(10) 0.26238(17) 0.0533(7) Uani 1 1 d . . . . .
N10 N 0.03687(19) 0.64932(11) 0.33015(17) 0.0551(8) Uani 1 1 d . . . . .
N11 N 0.1583(2) 0.66229(12) 0.46556(18) 0.0614(9) Uani 1 1 d . . . . .
N12 N 0.1549(2) 0.67213(11) 0.57077(17) 0.0590(8) Uani 1 1 d . . . . .
N13 N 0.0467(2) 0.68714(10) 0.43222(17) 0.0554(8) Uani 1 1 d . . . . .
N14 N 0.0397(2) 0.69145(10) 0.53788(17) 0.0567(8) Uani 1 1 d . . . . .
N15 N 0.1291(2) 0.64733(12) 0.67341(18) 0.0603(9) Uani 1 1 d . . . . .
N16 N 0.09707(19) 0.59955(10) 0.73582(17) 0.0555(8) Uani 1 1 d . . . . .
N17 N 0.77290(18) 0.47079(12) 1.0229(2) 0.0599(8) Uani 1 1 d . . . . .
N18 N 0.77291(18) 0.53434(12) 1.0618(2) 0.0605(9) Uani 1 1 d . . . . .
N19 N 0.74216(19) 0.49735(13) 0.9111(2) 0.0657(9) Uani 1 1 d . . . . .
N20 N 0.7434(2) 0.56087(13) 0.9503(2) 0.0662(10) Uani 1 1 d . . . . .
N21 N 0.74026(18) 0.59866(12) 1.1040(2) 0.0625(9) Uani 1 1 d . . . . .
N22 N 0.67687(19) 0.64555(14) 1.1371(2) 0.0724(11) Uani 1 1 d . . . . .
N23 N 0.7126(2) 0.62523(14) 0.9916(2) 0.0729(11) Uani 1 1 d . . . . .
N24 N 0.6476(2) 0.67044(14) 1.0250(3) 0.0743(11) Uani 1 1 d . . . . .
N25 N 0.57265(19) 0.66882(14) 1.1616(2) 0.0719(11) Uani 1 1 d . . . . .
N26 N 0.46799(19) 0.66027(15) 1.1658(2) 0.0724(11) Uani 1 1 d . . . . .
N27 N 0.54241(19) 0.69243(14) 1.0481(3) 0.0729(11) Uani 1 1 d . . . . .
N28 N 0.43771(18) 0.68489(13) 1.0529(2) 0.0701(11) Uani 1 1 d . . . . .
N29 N 0.36605(19) 0.62161(15) 1.1505(2) 0.0685(10) Uani 1 1 d . . . . .
N30 N 0.2981(2) 0.56911(14) 1.1245(2) 0.0672(10) Uani 1 1 d . . . . .
N31 N 0.33448(19) 0.64782(12) 1.0392(2) 0.0643(9) Uani 1 1 d . . . . .
N32 N 0.26426(18) 0.59677(12) 1.0130(2) 0.0606(8) Uani 1 1 d . . . . .
N33 N 0.5597(10) 0.5000(6) 1.1952(9) 0.162(4) Uani 0.5 1 d D U P . .
O1 O 0.09243(19) 0.35128(10) 0.37689(18) 0.0684(8) Uani 1 1 d . . . . .
O2 O 0.15782(19) 0.45345(11) 0.3159(2) 0.0757(9) Uani 1 1 d . . . . .
O3 O -0.12597(15) 0.51864(9) 0.24529(15) 0.0581(7) Uani 1 1 d . . . . .
O4 O 0.21160(18) 0.56626(12) 0.38656(18) 0.0747(9) Uani 1 1 d . . . . .
O5 O -0.07092(16) 0.62925(10) 0.29956(16) 0.0619(7) Uani 1 1 d . . . . .
O6 O 0.22768(17) 0.62490(12) 0.54434(18) 0.0710(8) Uani 1 1 d . . . . .
O7 O -0.05532(17) 0.68090(10) 0.46060(17) 0.0651(8) Uani 1 1 d . . . . .
O8 O 0.19117(18) 0.58897(11) 0.69334(17) 0.0686(8) Uani 1 1 d . . . . .
O9 O 0.75654(16) 0.48020(11) 1.12904(17) 0.0651(8) Uani 1 1 d . . . . .
O10 O 0.6849(2) 0.54829(15) 0.8466(2) 0.0906(12) Uani 1 1 d . . . . .
O11 O 0.69675(18) 0.58595(14) 1.1970(2) 0.0791(10) Uani 1 1 d . . . . .
O12 O 0.6248(2) 0.64959(14) 0.9170(2) 0.0900(12) Uani 1 1 d . . . . .
O13 O 0.5452(2) 0.62088(15) 1.2338(2) 0.0857(11) Uani 1 1 d . . . . .
O14 O 0.46888(19) 0.68180(12) 0.9521(2) 0.0795(10) Uani 1 1 d . . . . .
O15 O 0.3854(2) 0.56265(15) 1.2126(2) 0.0874(11) Uani 1 1 d . . . . .
O16 O 0.30497(17) 0.62834(11) 0.93021(19) 0.0722(9) Uani 1 1 d . . . . .
C1A C 0.0856(6) 0.5351(4) 0.5658(6) 0.200 Uiso 0.5 1 d . . P A -1
C1B C 0.0329(7) 0.5426(5) 0.5963(7) 0.200 Uiso 0.5 1 d G . P A -1
H1BA H 0.033008 0.531603 0.638875 0.240 Uiso 0.5 1 calc R . P A -1
C1C C 0.0860(5) 0.5512(4) 0.5037(6) 0.200 Uiso 0.5 1 d G . P A -1
H1C H 0.121414 0.545382 0.481863 0.240 Uiso 0.5 1 calc R . P A -1
C1D C 0.1395(7) 0.5090(4) 0.5972(6) 0.200 Uiso 0.5 1 d G . P A -1
H1DA H 0.157590 0.520575 0.641160 0.240 Uiso 0.5 1 calc R . P A -1
H1DB H 0.121101 0.481753 0.604313 0.240 Uiso 0.5 1 calc R . P A -1
C1E C -0.0194(6) 0.5656(5) 0.5664(9) 0.200 Uiso 0.5 1 d G . P A -1
H1E H -0.055210 0.570639 0.588072 0.240 Uiso 0.5 1 calc R . P A -1
C1F C 0.0339(6) 0.5760(5) 0.4733(8) 0.200 Uiso 0.5 1 d G . P A -1
H1F H 0.035153 0.588914 0.432404 0.240 Uiso 0.5 1 calc R . P A -1
N1A N 0.1923(6) 0.5034(4) 0.5632(6) 0.200 Uiso 0.5 1 d G . P A -1
C1G C -0.0198(6) 0.5815(5) 0.5040(9) 0.200 Uiso 0.5 1 d G . P A -1
H1G H -0.057146 0.596222 0.481990 0.240 Uiso 0.5 1 calc R . P A -1
C1H C 0.2387(5) 0.5340(4) 0.5726(7) 0.200 Uiso 0.5 1 d G . P A -1
H1H H 0.238222 0.554071 0.605770 0.240 Uiso 0.5 1 calc R . P A -1
C1I C 0.1940(7) 0.4730(4) 0.5173(8) 0.200 Uiso 0.5 1 d G . P A -1
H1I H 0.162008 0.451796 0.511323 0.240 Uiso 0.5 1 calc R . P A -1
C1J C 0.2862(5) 0.5356(5) 0.5335(9) 0.200 Uiso 0.5 1 d G . P A -1
H1J H 0.317651 0.557087 0.538804 0.240 Uiso 0.5 1 calc R . P A -1
C1K C 0.2432(7) 0.4737(5) 0.4800(8) 0.200 Uiso 0.5 1 d G . P A -1
H1K H 0.246355 0.452183 0.449957 0.240 Uiso 0.5 1 calc R . P A -1
C1L C 0.2871(6) 0.5055(6) 0.4865(9) 0.200 Uiso 0.5 1 d G . P A -1
H1L H 0.318539 0.506945 0.458541 0.240 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C0AA N27 1.372(7) . ?
C0AA N28 1.358(7) . ?
C0AA O14 1.202(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N1 1.459(5) . ?
C1 N14 1.434(6) 3_566 ?
C2 H2 1.0000 . ?
C2 C24 1.558(6) 3_566 ?
C2 N1 1.456(7) . ?
C2 N15 1.441(7) 3_566 ?
C3 N1 1.350(6) . ?
C3 N2 1.361(6) . ?
C3 O1 1.229(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 N2 1.446(6) . ?
C4 N3 1.451(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N5 1.437(6) . ?
C5 N16 1.454(5) 3_566 ?
C6 N3 1.372(7) . ?
C6 N4 1.381(6) . ?
C6 O2 1.204(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.558(6) . ?
C7 N3 1.450(6) . ?
C7 N5 1.452(6) . ?
C8 H8 1.0000 . ?
C8 N4 1.453(6) . ?
C8 N6 1.445(5) . ?
C9 N5 1.373(5) . ?
C9 N6 1.367(5) . ?
C9 O3 1.230(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N4 1.427(6) . ?
C10 N7 1.455(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N6 1.451(5) . ?
C11 N9 1.444(5) . ?
C12 N7 1.374(6) . ?
C12 N8 1.362(7) . ?
C12 O4 1.213(6) . ?
C13 H13 1.0000 . ?
C13 C14 1.546(6) . ?
C13 N7 1.444(6) . ?
C13 N9 1.451(6) . ?
C14 H14 1.0000 . ?
C14 N8 1.423(6) . ?
C14 N10 1.471(6) . ?
C15 N9 1.359(5) . ?
C15 N10 1.368(6) . ?
C15 O5 1.207(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N8 1.440(6) . ?
C16 N11 1.446(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 N10 1.442(6) . ?
C17 N13 1.458(6) . ?
C18 N11 1.373(6) . ?
C18 N12 1.366(6) . ?
C18 O6 1.209(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.561(6) . ?
C19 N11 1.443(6) . ?
C19 N13 1.423(6) . ?
C20 H20 1.0000 . ?
C20 N12 1.456(6) . ?
C20 N14 1.439(6) . ?
C21 N13 1.368(6) . ?
C21 N14 1.369(6) . ?
C21 O7 1.223(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 N12 1.454(6) . ?
C22 N15 1.442(6) . ?
C23 N15 1.369(6) . ?
C23 N16 1.368(6) . ?
C23 O8 1.209(6) . ?
C24 H24 1.0000 . ?
C24 N2 1.424(7) 3_566 ?
C24 N16 1.449(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 N17 1.449(6) . ?
C25 N32 1.444(6) 3_667 ?
C26 N17 1.379(6) . ?
C26 N18 1.365(6) . ?
C26 O9 1.220(6) . ?
C27 H27 1.0000 . ?
C27 C28 1.533(7) . ?
C27 N17 1.436(6) . ?
C27 N19 1.464(6) . ?
C28 H28 1.0000 . ?
C28 N18 1.447(6) . ?
C28 N20 1.459(6) . ?
C29 N19 1.398(7) . ?
C29 N20 1.349(8) . ?
C29 O10 1.211(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 N18 1.453(6) . ?
C30 N21 1.455(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N20 1.446(7) . ?
C31 N23 1.440(7) . ?
C32 N21 1.374(7) . ?
C32 N22 1.367(7) . ?
C32 O11 1.212(7) . ?
C33 H33 1.0000 . ?
C33 C34 1.546(7) . ?
C33 N21 1.443(7) . ?
C33 N23 1.445(8) . ?
C34 H34 1.0000 . ?
C34 N22 1.430(8) . ?
C34 N24 1.445(8) . ?
C35 N23 1.368(6) . ?
C35 N24 1.342(8) . ?
C35 O12 1.220(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 N22 1.452(7) . ?
C36 N25 1.463(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 N24 1.454(6) . ?
C37 N27 1.463(7) . ?
C38 N25 1.355(8) . ?
C38 N26 1.377(7) . ?
C38 O13 1.220(8) . ?
C39 H39 1.0000 . ?
C39 C40 1.563(7) . ?
C39 N25 1.446(8) . ?
C39 N27 1.451(8) . ?
C40 H40 1.0000 . ?
C40 N26 1.421(8) . ?
C40 N28 1.441(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 N26 1.437(7) . ?
C42 N29 1.461(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 N28 1.450(6) . ?
C43 N31 1.459(6) . ?
C44 N29 1.356(8) . ?
C44 N30 1.394(7) . ?
C44 O15 1.218(7) . ?
C45 H45 1.0000 . ?
C45 C46 1.525(8) . ?
C45 N29 1.436(7) . ?
C45 N31 1.461(7) . ?
C46 H46 1.0000 . ?
C46 N30 1.451(7) . ?
C46 N32 1.462(6) . ?
C47 N31 1.365(7) . ?
C47 N32 1.355(6) . ?
C47 O16 1.224(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 N19 1.441(7) 3_667 ?
C48 N30 1.439(7) . ?
C49 C50 1.397(17) . ?
C49 C54 1.390(17) . ?
C49 C55 1.457(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.337(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.360(16) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(16) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(16) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 N33 1.453(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(18) . ?
C56 N33 1.394(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.390(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.396(18) . ?
C59 H59 0.9500 . ?
C59 C60 1.394(18) . ?
C60 H60 0.9500 . ?
C60 N33 1.360(18) . ?
Cd1 Cl1 2.5920(14) . ?
Cd1 Cl2 2.5024(11) . ?
Cd1 Cl3 2.4904(11) . ?
Cd1 Cl4 2.5990(12) . ?
Cd1 Cl5 2.6874(12) . ?
Cd2 Cd3 3.4407(3) . ?
Cd2 Cl4 2.6330(11) . ?
Cd2 Cl5 2.5974(11) . ?
Cd2 Cl6 2.5556(11) . ?
Cd2 Cl7 2.6552(10) . ?
Cd2 Cl8 2.6573(9) . ?
Cd2 Cl9 2.6571(9) . ?
Cd3 Cl7 2.6777(9) . ?
Cd3 Cl8 2.6730(9) . ?
Cd3 Cl9 2.7104(9) . ?
Cd3 Cl10 2.5727(10) . ?
Cd3 Cl11 2.6139(8) . ?
Cd3 Cl11 2.6172(8) 3_576 ?
C1A C1B 1.3817 . ?
C1A C1C 1.3883 . ?
C1A C1D 1.4552 . ?
C1B H1BA 0.9500 . ?
C1B C1E 1.3647 . ?
C1C H1C 0.9500 . ?
C1C C1F 1.3989 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D N1A 1.4191 . ?
C1E H1E 0.9500 . ?
C1E C1G 1.3893 . ?
C1F H1F 0.9500 . ?
C1F C1G 1.3900 . ?
N1A C1H 1.3762 . ?
N1A C1I 1.3782 . ?
C1G H1G 0.9500 . ?
C1H H1H 0.9500 . ?
C1H C1J 1.3851 . ?
C1I H1I 0.9500 . ?
C1I C1K 1.3867 . ?
C1J H1J 0.9500 . ?
C1J C1L 1.3833 . ?
C1K H1K 0.9500 . ?
C1K C1L 1.3711 . ?
C1L H1L 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N28 C0AA N27 107.4(6) . . ?
O14 C0AA N27 125.3(5) . . ?
O14 C0AA N28 127.3(5) . . ?
H1A C1 H1B 107.8 . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N14 C1 H1A 109.0 3_566 . ?
N14 C1 H1B 109.0 3_566 . ?
N14 C1 N1 113.1(4) 3_566 . ?
C24 C2 H2 112.3 3_566 . ?
N1 C2 H2 112.3 . . ?
N1 C2 C24 102.3(4) . 3_566 ?
N15 C2 H2 112.3 3_566 . ?
N15 C2 C24 103.1(4) 3_566 3_566 ?
N15 C2 N1 113.8(4) 3_566 . ?
N1 C3 N2 108.3(4) . . ?
O1 C3 N1 125.8(4) . . ?
O1 C3 N2 126.0(4) . . ?
H4A C4 H4B 107.8 . . ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
N2 C4 N3 113.1(4) . . ?
N3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
H5A C5 H5B 107.7 . . ?
N5 C5 H5A 108.9 . . ?
N5 C5 H5B 108.9 . . ?
N5 C5 N16 113.3(4) . 3_566 ?
N16 C5 H5A 108.9 3_566 . ?
N16 C5 H5B 108.9 3_566 . ?
N3 C6 N4 108.2(4) . . ?
O2 C6 N3 126.8(4) . . ?
O2 C6 N4 125.0(5) . . ?
C8 C7 H7 111.9 . . ?
N3 C7 H7 111.9 . . ?
N3 C7 C8 103.3(3) . . ?
N3 C7 N5 114.0(3) . . ?
N5 C7 H7 111.9 . . ?
N5 C7 C8 103.4(3) . . ?
C7 C8 H8 111.4 . . ?
N4 C8 C7 103.5(3) . . ?
N4 C8 H8 111.4 . . ?
N6 C8 C7 103.4(3) . . ?
N6 C8 H8 111.4 . . ?
N6 C8 N4 115.1(3) . . ?
N6 C9 N5 108.9(4) . . ?
O3 C9 N5 126.2(4) . . ?
O3 C9 N6 124.9(4) . . ?
H10A C10 H10B 107.7 . . ?
N4 C10 H10A 108.9 . . ?
N4 C10 H10B 108.9 . . ?
N4 C10 N7 113.3(4) . . ?
N7 C10 H10A 108.9 . . ?
N7 C10 H10B 108.9 . . ?
H11A C11 H11B 107.9 . . ?
N6 C11 H11A 109.1 . . ?
N6 C11 H11B 109.1 . . ?
N9 C11 H11A 109.1 . . ?
N9 C11 H11B 109.1 . . ?
N9 C11 N6 112.4(3) . . ?
N8 C12 N7 107.6(4) . . ?
O4 C12 N7 127.0(5) . . ?
O4 C12 N8 125.4(5) . . ?
C14 C13 H13 111.9 . . ?
N7 C13 H13 111.9 . . ?
N7 C13 C14 102.4(3) . . ?
N7 C13 N9 114.1(3) . . ?
N9 C13 H13 111.9 . . ?
N9 C13 C14 104.0(3) . . ?
C13 C14 H14 111.6 . . ?
N8 C14 C13 104.3(4) . . ?
N8 C14 H14 111.6 . . ?
N8 C14 N10 114.8(3) . . ?
N10 C14 C13 102.2(3) . . ?
N10 C14 H14 111.6 . . ?
N9 C15 N10 108.2(4) . . ?
O5 C15 N9 125.8(4) . . ?
O5 C15 N10 126.0(4) . . ?
H16A C16 H16B 107.7 . . ?
N8 C16 H16A 108.8 . . ?
N8 C16 H16B 108.8 . . ?
N8 C16 N11 113.7(4) . . ?
N11 C16 H16A 108.8 . . ?
N11 C16 H16B 108.8 . . ?
H17A C17 H17B 107.8 . . ?
N10 C17 H17A 109.0 . . ?
N10 C17 H17B 109.0 . . ?
N10 C17 N13 113.1(3) . . ?
N13 C17 H17A 109.0 . . ?
N13 C17 H17B 109.0 . . ?
N12 C18 N11 107.7(4) . . ?
O6 C18 N11 126.4(5) . . ?
O6 C18 N12 125.9(4) . . ?
C20 C19 H19 111.4 . . ?
N11 C19 H19 111.4 . . ?
N11 C19 C20 103.3(3) . . ?
N13 C19 H19 111.4 . . ?
N13 C19 C20 103.2(4) . . ?
N13 C19 N11 115.4(3) . . ?
C19 C20 H20 112.0 . . ?
N12 C20 C19 102.5(4) . . ?
N12 C20 H20 112.0 . . ?
N14 C20 C19 103.2(4) . . ?
N14 C20 H20 112.0 . . ?
N14 C20 N12 114.4(3) . . ?
N13 C21 N14 108.4(4) . . ?
O7 C21 N13 125.5(4) . . ?
O7 C21 N14 126.2(4) . . ?
H22A C22 H22B 107.7 . . ?
N12 C22 H22A 108.9 . . ?
N12 C22 H22B 108.9 . . ?
N15 C22 H22A 108.9 . . ?
N15 C22 H22B 108.9 . . ?
N15 C22 N12 113.5(4) . . ?
N16 C23 N15 107.4(4) . . ?
O8 C23 N15 125.5(4) . . ?
O8 C23 N16 127.1(4) . . ?
C2 C24 H24 111.1 3_566 . ?
N2 C24 C2 103.1(4) 3_566 3_566 ?
N2 C24 H24 111.1 3_566 . ?
N2 C24 N16 116.9(4) 3_566 . ?
N16 C24 C2 102.8(4) . 3_566 ?
N16 C24 H24 111.1 . . ?
H25A C25 H25B 107.8 . . ?
N17 C25 H25A 109.0 . . ?
N17 C25 H25B 109.0 . . ?
N32 C25 H25A 109.0 3_667 . ?
N32 C25 H25B 109.0 3_667 . ?
N32 C25 N17 112.8(4) 3_667 . ?
N18 C26 N17 108.5(4) . . ?
O9 C26 N17 124.5(4) . . ?
O9 C26 N18 126.9(4) . . ?
C28 C27 H27 111.6 . . ?
N17 C27 H27 111.6 . . ?
N17 C27 C28 104.2(4) . . ?
N17 C27 N19 114.3(4) . . ?
N19 C27 H27 111.6 . . ?
N19 C27 C28 102.9(4) . . ?
C27 C28 H28 111.6 . . ?
N18 C28 C27 103.6(4) . . ?
N18 C28 H28 111.6 . . ?
N18 C28 N20 113.4(3) . . ?
N20 C28 C27 104.6(4) . . ?
N20 C28 H28 111.6 . . ?
N20 C29 N19 108.3(5) . . ?
O10 C29 N19 124.9(6) . . ?
O10 C29 N20 126.8(6) . . ?
H30A C30 H30B 107.8 . . ?
N18 C30 H30A 109.1 . . ?
N18 C30 H30B 109.1 . . ?
N18 C30 N21 112.7(4) . . ?
N21 C30 H30A 109.1 . . ?
N21 C30 H30B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N20 C31 H31A 109.1 . . ?
N20 C31 H31B 109.1 . . ?
N23 C31 H31A 109.1 . . ?
N23 C31 H31B 109.1 . . ?
N23 C31 N20 112.6(4) . . ?
N22 C32 N21 107.3(5) . . ?
O11 C32 N21 126.3(5) . . ?
O11 C32 N22 126.4(5) . . ?
C34 C33 H33 111.7 . . ?
N21 C33 H33 111.7 . . ?
N21 C33 C34 102.4(4) . . ?
N21 C33 N23 115.7(4) . . ?
N23 C33 H33 111.7 . . ?
N23 C33 C34 102.8(4) . . ?
C33 C34 H34 111.4 . . ?
N22 C34 C33 104.2(4) . . ?
N22 C34 H34 111.4 . . ?
N22 C34 N24 114.7(4) . . ?
N24 C34 C33 103.1(5) . . ?
N24 C34 H34 111.4 . . ?
N24 C35 N23 108.3(5) . . ?
O12 C35 N23 124.6(6) . . ?
O12 C35 N24 127.1(5) . . ?
H36A C36 H36B 107.8 . . ?
N22 C36 H36A 109.0 . . ?
N22 C36 H36B 109.0 . . ?
N22 C36 N25 112.9(4) . . ?
N25 C36 H36A 109.0 . . ?
N25 C36 H36B 109.0 . . ?
H37A C37 H37B 107.9 . . ?
N24 C37 H37A 109.1 . . ?
N24 C37 H37B 109.1 . . ?
N24 C37 N27 112.3(5) . . ?
N27 C37 H37A 109.1 . . ?
N27 C37 H37B 109.1 . . ?
N25 C38 N26 107.4(6) . . ?
O13 C38 N25 127.2(5) . . ?
O13 C38 N26 125.5(6) . . ?
C40 C39 H39 112.3 . . ?
N25 C39 H39 112.3 . . ?
N25 C39 C40 101.6(5) . . ?
N25 C39 N27 114.5(4) . . ?
N27 C39 H39 112.3 . . ?
N27 C39 C40 103.1(4) . . ?
C39 C40 H40 111.0 . . ?
N26 C40 C39 104.1(4) . . ?
N26 C40 H40 111.0 . . ?
N26 C40 N28 116.6(4) . . ?
N28 C40 C39 102.4(4) . . ?
N28 C40 H40 111.0 . . ?
H42A C42 H42B 107.7 . . ?
N26 C42 H42A 108.8 . . ?
N26 C42 H42B 108.8 . . ?
N26 C42 N29 113.8(5) . . ?
N29 C42 H42A 108.8 . . ?
N29 C42 H42B 108.8 . . ?
H43A C43 H43B 107.8 . . ?
N28 C43 H43A 109.0 . . ?
N28 C43 H43B 109.0 . . ?
N28 C43 N31 113.0(4) . . ?
N31 C43 H43A 109.0 . . ?
N31 C43 H43B 109.0 . . ?
N29 C44 N30 107.6(5) . . ?
O15 C44 N29 127.3(5) . . ?
O15 C44 N30 125.1(6) . . ?
C46 C45 H45 111.9 . . ?
N29 C45 H45 111.9 . . ?
N29 C45 C46 103.6(4) . . ?
N29 C45 N31 113.8(4) . . ?
N31 C45 H45 111.9 . . ?
N31 C45 C46 103.1(4) . . ?
C45 C46 H46 111.2 . . ?
N30 C46 C45 104.2(4) . . ?
N30 C46 H46 111.2 . . ?
N30 C46 N32 114.5(4) . . ?
N32 C46 C45 104.0(4) . . ?
N32 C46 H46 111.2 . . ?
N32 C47 N31 108.8(4) . . ?
O16 C47 N31 126.0(5) . . ?
O16 C47 N32 125.2(5) . . ?
H48A C48 H48B 107.9 . . ?
N19 C48 H48A 109.1 3_667 . ?
N19 C48 H48B 109.1 3_667 . ?
N30 C48 H48A 109.1 . . ?
N30 C48 H48B 109.1 . . ?
N30 C48 N19 112.3(4) . 3_667 ?
C50 C49 C55 122.9(13) . . ?
C54 C49 C50 113.6(18) . . ?
C54 C49 C55 123.4(13) . . ?
C49 C50 H50 113.7 . . ?
C51 C50 C49 133(2) . . ?
C51 C50 H50 113.7 . . ?
C50 C51 H51 126.7 . . ?
C50 C51 C52 106.5(19) . . ?
C52 C51 H51 126.7 . . ?
C51 C52 H52 114.6 . . ?
C51 C52 C53 130.9(19) . . ?
C53 C52 H52 114.6 . . ?
C52 C53 H53 122.4 . . ?
C52 C53 C54 115.1(18) . . ?
C54 C53 H53 122.4 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.3(19) . . ?
C53 C54 H54 119.9 . . ?
C49 C55 H55A 108.2 . . ?
C49 C55 H55B 108.2 . . ?
H55A C55 H55B 107.4 . . ?
N33 C55 C49 116.2(14) . . ?
N33 C55 H55A 108.2 . . ?
N33 C55 H55B 108.2 . . ?
C57 C56 H56 124.3 . . ?
C57 C56 N33 111(3) . . ?
N33 C56 H56 124.3 . . ?
C56 C57 H57 122.8 . . ?
C56 C57 C58 114(3) . . ?
C58 C57 H57 122.8 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 122(4) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 114.3 . . ?
C60 C59 C58 131(3) . . ?
C60 C59 H59 114.3 . . ?
C59 C60 H60 132.1 . . ?
N33 C60 C59 96(3) . . ?
N33 C60 H60 132.1 . . ?
Cl1 Cd1 Cl4 86.34(5) . . ?
Cl1 Cd1 Cl5 152.85(5) . . ?
Cl2 Cd1 Cl1 91.33(5) . . ?
Cl2 Cd1 Cl4 147.60(4) . . ?
Cl2 Cd1 Cl5 85.55(4) . . ?
Cl3 Cd1 Cl1 102.95(5) . . ?
Cl3 Cd1 Cl2 106.94(4) . . ?
Cl3 Cd1 Cl4 105.06(4) . . ?
Cl3 Cd1 Cl5 103.76(4) . . ?
Cl4 Cd1 Cl5 82.13(3) . . ?
Cl4 Cd2 Cd3 129.31(3) . . ?
Cl4 Cd2 Cl7 175.33(4) . . ?
Cl4 Cd2 Cl8 94.91(3) . . ?
Cl4 Cd2 Cl9 94.72(3) . . ?
Cl5 Cd2 Cd3 128.68(3) . . ?
Cl5 Cd2 Cl4 83.22(4) . . ?
Cl5 Cd2 Cl7 94.08(3) . . ?
Cl5 Cd2 Cl8 175.56(4) . . ?
Cl5 Cd2 Cl9 94.99(3) . . ?
Cl6 Cd2 Cd3 117.58(3) . . ?
Cl6 Cd2 Cl4 93.51(4) . . ?
Cl6 Cd2 Cl5 94.13(4) . . ?
Cl6 Cd2 Cl7 90.48(4) . . ?
Cl6 Cd2 Cl8 90.00(3) . . ?
Cl6 Cd2 Cl9 168.37(3) . . ?
Cl7 Cd2 Cd3 50.109(19) . . ?
Cl7 Cd2 Cl8 87.52(3) . . ?
Cl7 Cd2 Cl9 81.69(3) . . ?
Cl8 Cd2 Cd3 49.997(19) . . ?
Cl8 Cd2 Cl9 81.13(3) . . ?
Cl9 Cd2 Cd3 50.82(2) . . ?
Cl7 Cd3 Cd2 49.54(2) . . ?
Cl7 Cd3 Cl9 80.30(3) . . ?
Cl8 Cd3 Cd2 49.599(19) . . ?
Cl8 Cd3 Cl7 86.74(3) . . ?
Cl8 Cd3 Cl9 79.88(3) . . ?
Cl9 Cd3 Cd2 49.455(19) . . ?
Cl10 Cd3 Cd2 117.70(2) . . ?
Cl10 Cd3 Cl7 90.33(3) . . ?
Cl10 Cd3 Cl8 90.91(3) . . ?
Cl10 Cd3 Cl9 167.15(3) . . ?
Cl10 Cd3 Cl11 96.51(3) . . ?
Cl10 Cd3 Cl11 96.42(3) . 3_576 ?
Cl11 Cd3 Cd2 125.69(2) 3_576 . ?
Cl11 Cd3 Cd2 125.47(2) . . ?
Cl11 Cd3 Cl7 92.85(3) . . ?
Cl11 Cd3 Cl7 173.22(3) 3_576 . ?
Cl11 Cd3 Cl8 92.49(3) 3_576 . ?
Cl11 Cd3 Cl8 172.57(3) . . ?
Cl11 Cd3 Cl9 92.93(3) 3_576 . ?
Cl11 Cd3 Cl9 92.74(3) . . ?
Cl11 Cd3 Cl11 87.04(3) . 3_576 ?
Cd1 Cl4 Cd2 96.27(4) . . ?
Cd2 Cl5 Cd1 94.98(4) . . ?
Cd2 Cl7 Cd3 80.36(3) . . ?
Cd2 Cl8 Cd3 80.40(2) . . ?
Cd2 Cl9 Cd3 79.73(3) . . ?
Cd3 Cl11 Cd3 92.96(3) . 3_576 ?
C2 N1 C1 122.5(4) . . ?
C3 N1 C1 122.8(4) . . ?
C3 N1 C2 112.4(4) . . ?
C3 N2 C4 122.2(4) . . ?
C3 N2 C24 113.4(4) . 3_566 ?
C24 N2 C4 123.4(4) 3_566 . ?
C6 N3 C4 121.5(4) . . ?
C6 N3 C7 112.5(3) . . ?
C7 N3 C4 120.7(4) . . ?
C6 N4 C8 111.9(4) . . ?
C6 N4 C10 122.5(4) . . ?
C10 N4 C8 121.7(4) . . ?
C5 N5 C7 121.1(4) . . ?
C9 N5 C5 122.2(4) . . ?
C9 N5 C7 111.6(3) . . ?
C8 N6 C11 121.8(3) . . ?
C9 N6 C8 112.2(3) . . ?
C9 N6 C11 121.6(4) . . ?
C12 N7 C10 120.1(4) . . ?
C12 N7 C13 112.4(4) . . ?
C13 N7 C10 121.5(4) . . ?
C12 N8 C14 112.6(4) . . ?
C12 N8 C16 123.6(4) . . ?
C14 N8 C16 121.1(4) . . ?
C11 N9 C13 122.6(3) . . ?
C15 N9 C11 122.1(4) . . ?
C15 N9 C13 112.7(3) . . ?
C15 N10 C14 112.6(3) . . ?
C15 N10 C17 121.8(4) . . ?
C17 N10 C14 122.7(4) . . ?
C18 N11 C16 121.2(4) . . ?
C18 N11 C19 112.9(4) . . ?
C19 N11 C16 123.1(4) . . ?
C18 N12 C20 113.2(3) . . ?
C18 N12 C22 123.0(4) . . ?
C22 N12 C20 123.4(4) . . ?
C19 N13 C17 123.4(4) . . ?
C21 N13 C17 122.9(4) . . ?
C21 N13 C19 112.8(4) . . ?
C1 N14 C20 122.3(4) 3_566 . ?
C21 N14 C1 121.8(4) . 3_566 ?
C21 N14 C20 111.8(4) . . ?
C2 N15 C22 123.1(4) 3_566 . ?
C23 N15 C2 113.4(4) . 3_566 ?
C23 N15 C22 121.8(4) . . ?
C23 N16 C5 121.4(4) . 3_566 ?
C23 N16 C24 113.1(3) . . ?
C24 N16 C5 121.6(4) . 3_566 ?
C26 N17 C25 121.7(4) . . ?
C26 N17 C27 111.4(4) . . ?
C27 N17 C25 122.2(4) . . ?
C26 N18 C28 111.7(4) . . ?
C26 N18 C30 121.3(4) . . ?
C28 N18 C30 121.6(4) . . ?
C29 N19 C27 111.4(4) . . ?
C29 N19 C48 122.0(5) . 3_667 ?
C48 N19 C27 122.4(4) 3_667 . ?
C29 N20 C28 111.9(4) . . ?
C29 N20 C31 121.2(5) . . ?
C31 N20 C28 120.5(5) . . ?
C32 N21 C30 121.1(4) . . ?
C32 N21 C33 113.1(4) . . ?
C33 N21 C30 122.3(4) . . ?
C32 N22 C34 112.7(4) . . ?
C32 N22 C36 120.5(5) . . ?
C34 N22 C36 125.0(5) . . ?
C31 N23 C33 122.7(4) . . ?
C35 N23 C31 122.5(5) . . ?
C35 N23 C33 112.6(5) . . ?
C34 N24 C37 125.0(5) . . ?
C35 N24 C34 113.1(4) . . ?
C35 N24 C37 120.4(5) . . ?
C38 N25 C36 121.7(5) . . ?
C38 N25 C39 114.0(4) . . ?
C39 N25 C36 123.1(5) . . ?
C38 N26 C40 112.8(5) . . ?
C38 N26 C42 121.8(5) . . ?
C40 N26 C42 124.0(4) . . ?
C0AA N27 C37 121.2(6) . . ?
C0AA N27 C39 112.7(4) . . ?
C39 N27 C37 123.7(5) . . ?
C0AA N28 C40 114.2(4) . . ?
C0AA N28 C43 120.6(5) . . ?
C40 N28 C43 123.4(4) . . ?
C44 N29 C42 121.6(5) . . ?
C44 N29 C45 113.0(4) . . ?
C45 N29 C42 121.5(5) . . ?
C44 N30 C46 110.7(5) . . ?
C44 N30 C48 120.7(5) . . ?
C48 N30 C46 123.3(4) . . ?
C43 N31 C45 122.9(4) . . ?
C47 N31 C43 122.0(5) . . ?
C47 N31 C45 112.1(4) . . ?
C25 N32 C46 123.2(4) 3_667 . ?
C47 N32 C25 122.9(4) . 3_667 ?
C47 N32 C46 111.8(4) . . ?
C56 N33 C55 107(2) . . ?
C60 N33 C55 109(2) . . ?
C60 N33 C56 143(2) . . ?
C1B C1A C1C 119.8 . . ?
C1B C1A C1D 120.3 . . ?
C1C C1A C1D 119.8 . . ?
C1A C1B H1BA 119.4 . . ?
C1E C1B C1A 121.2 . . ?
C1E C1B H1BA 119.4 . . ?
C1A C1C H1C 120.1 . . ?
C1A C1C C1F 119.7 . . ?
C1F C1C H1C 120.1 . . ?
C1A C1D H1DA 108.1 . . ?
C1A C1D H1DB 108.1 . . ?
H1DA C1D H1DB 107.3 . . ?
N1A C1D C1A 116.9 . . ?
N1A C1D H1DA 108.1 . . ?
N1A C1D H1DB 108.1 . . ?
C1B C1E H1E 120.3 . . ?
C1B C1E C1G 119.4 . . ?
C1G C1E H1E 120.3 . . ?
C1C C1F H1F 120.5 . . ?
C1G C1F C1C 119.0 . . ?
C1G C1F H1F 120.5 . . ?
C1H N1A C1D 114.7 . . ?
C1H N1A C1I 120.9 . . ?
C1I N1A C1D 123.8 . . ?
C1E C1G C1F 120.6 . . ?
C1E C1G H1G 119.7 . . ?
C1F C1G H1G 119.7 . . ?
N1A C1H H1H 120.1 . . ?
N1A C1H C1J 119.8 . . ?
C1J C1H H1H 120.1 . . ?
N1A C1I H1I 120.5 . . ?
N1A C1I C1K 119.1 . . ?
C1K C1I H1I 120.5 . . ?
C1H C1J H1J 120.4 . . ?
C1L C1J C1H 119.2 . . ?
C1L C1J H1J 120.4 . . ?
C1I C1K H1K 120.0 . . ?
C1L C1K C1I 120.1 . . ?
C1L C1K H1K 120.0 . . ?
C1J C1L H1L 119.7 . . ?
C1K C1L C1J 120.7 . . ?
C1K C1L H1L 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C24 N16 C5 162.9(4) 3_566 . . 3_566 ?
C2 C24 N16 C23 4.9(5) 3_566 . . . ?
C7 C8 N4 C6 6.2(4) . . . . ?
C7 C8 N4 C10 164.3(3) . . . . ?
C7 C8 N6 C9 -1.6(4) . . . . ?
C7 C8 N6 C11 -158.4(3) . . . . ?
C8 C7 N3 C4 -158.8(4) . . . . ?
C8 C7 N3 C6 -4.2(4) . . . . ?
C8 C7 N5 C5 161.3(3) . . . . ?
C8 C7 N5 C9 5.9(4) . . . . ?
C13 C14 N8 C12 4.0(5) . . . . ?
C13 C14 N8 C16 166.0(4) . . . . ?
C13 C14 N10 C15 -3.7(4) . . . . ?
C13 C14 N10 C17 -164.8(4) . . . . ?
C14 C13 N7 C10 -159.2(4) . . . . ?
C14 C13 N7 C12 -6.3(5) . . . . ?
C14 C13 N9 C11 165.1(3) . . . . ?
C14 C13 N9 C15 2.8(4) . . . . ?
C19 C20 N12 C18 -1.1(5) . . . . ?
C19 C20 N12 C22 171.2(4) . . . . ?
C19 C20 N14 C1 -165.2(3) . . . 3_566 ?
C19 C20 N14 C21 -7.4(4) . . . . ?
C20 C19 N11 C16 -167.3(4) . . . . ?
C20 C19 N11 C18 -5.9(5) . . . . ?
C20 C19 N13 C17 167.4(3) . . . . ?
C20 C19 N13 C21 -1.7(4) . . . . ?
C24 C2 N1 C1 -170.7(4) 3_566 . . . ?
C24 C2 N1 C3 -7.4(5) 3_566 . . . ?
C27 C28 N18 C26 4.9(5) . . . . ?
C27 C28 N18 C30 159.2(4) . . . . ?
C27 C28 N20 C29 -6.2(5) . . . . ?
C27 C28 N20 C31 -158.4(4) . . . . ?
C28 C27 N17 C25 -160.2(4) . . . . ?
C28 C27 N17 C26 -4.0(5) . . . . ?
C28 C27 N19 C29 5.8(5) . . . . ?
C28 C27 N19 C48 163.0(4) . . . 3_667 ?
C33 C34 N22 C32 2.4(6) . . . . ?
C33 C34 N22 C36 167.1(5) . . . . ?
C33 C34 N24 C35 -3.4(6) . . . . ?
C33 C34 N24 C37 -169.4(5) . . . . ?
C34 C33 N21 C30 -163.6(4) . . . . ?
C34 C33 N21 C32 -4.3(5) . . . . ?
C34 C33 N23 C31 164.5(5) . . . . ?
C34 C33 N23 C35 1.1(6) . . . . ?
C39 C40 N26 C38 1.9(6) . . . . ?
C39 C40 N26 C42 168.5(5) . . . . ?
C39 C40 N28 C0AA -0.5(6) . . . . ?
C39 C40 N28 C43 -165.0(4) . . . . ?
C40 C39 N25 C36 -170.0(5) . . . . ?
C40 C39 N25 C38 -2.6(6) . . . . ?
C40 C39 N27 C0AA 5.3(6) . . . . ?
C40 C39 N27 C37 167.5(4) . . . . ?
C45 C46 N30 C44 6.0(5) . . . . ?
C45 C46 N30 C48 160.2(4) . . . . ?
C45 C46 N32 C25 -164.7(4) . . . 3_667 ?
C45 C46 N32 C47 -1.0(5) . . . . ?
C46 C45 N29 C42 -163.4(4) . . . . ?
C46 C45 N29 C44 -5.4(5) . . . . ?
C46 C45 N31 C43 165.2(4) . . . . ?
C46 C45 N31 C47 4.5(5) . . . . ?
C49 C50 C51 C52 1.3(17) . . . . ?
C49 C55 N33 C56 98(2) . . . . ?
C49 C55 N33 C60 -88(3) . . . . ?
C50 C49 C54 C53 6(3) . . . . ?
C50 C49 C55 N33 178.5(18) . . . . ?
C50 C51 C52 C53 -6(3) . . . . ?
C51 C52 C53 C54 11(3) . . . . ?
C52 C53 C54 C49 -10(3) . . . . ?
C54 C49 C50 C51 -1.8(19) . . . . ?
C54 C49 C55 N33 -4(3) . . . . ?
C55 C49 C50 C51 176(2) . . . . ?
C55 C49 C54 C53 -171(2) . . . . ?
C56 C57 C58 C59 -2(2) . . . . ?
C57 C56 N33 C55 -170.3(17) . . . . ?
C57 C56 N33 C60 19(4) . . . . ?
C57 C58 C59 C60 2(5) . . . . ?
C58 C59 C60 N33 5(4) . . . . ?
C59 C60 N33 C55 172(2) . . . . ?
C59 C60 N33 C56 -18(4) . . . . ?
N1 C3 N2 C4 -169.8(4) . . . . ?
N1 C3 N2 C24 -1.3(5) . . . 3_566 ?
N2 C3 N1 C1 169.0(4) . . . . ?
N2 C3 N1 C2 5.8(5) . . . . ?
N2 C4 N3 C6 124.0(5) . . . . ?
N2 C4 N3 C7 -83.8(5) . . . . ?
N2 C24 N16 C5 -85.1(5) 3_566 . . 3_566 ?
N2 C24 N16 C23 116.9(4) 3_566 . . . ?
N3 C4 N2 C3 -113.2(5) . . . . ?
N3 C4 N2 C24 79.3(6) . . . 3_566 ?
N3 C6 N4 C8 -9.0(5) . . . . ?
N3 C6 N4 C10 -166.9(4) . . . . ?
N3 C7 C8 N4 -1.2(4) . . . . ?
N3 C7 C8 N6 -121.5(3) . . . . ?
N3 C7 N5 C5 -87.3(5) . . . . ?
N3 C7 N5 C9 117.3(4) . . . . ?
N4 C6 N3 C4 162.5(4) . . . . ?
N4 C6 N3 C7 8.2(5) . . . . ?
N4 C8 N6 C9 -113.7(4) . . . . ?
N4 C8 N6 C11 89.5(4) . . . . ?
N4 C10 N7 C12 123.3(4) . . . . ?
N4 C10 N7 C13 -85.8(5) . . . . ?
N5 C7 C8 N4 117.9(3) . . . . ?
N5 C7 C8 N6 -2.5(4) . . . . ?
N5 C7 N3 C4 89.8(5) . . . . ?
N5 C7 N3 C6 -115.6(4) . . . . ?
N5 C9 N6 C8 5.5(4) . . . . ?
N5 C9 N6 C11 162.2(3) . . . . ?
N6 C8 N4 C6 118.3(4) . . . . ?
N6 C8 N4 C10 -83.6(5) . . . . ?
N6 C9 N5 C5 -162.3(3) . . . . ?
N6 C9 N5 C7 -7.3(4) . . . . ?
N6 C11 N9 C13 79.8(5) . . . . ?
N6 C11 N9 C15 -119.6(4) . . . . ?
N7 C10 N4 C6 -124.7(4) . . . . ?
N7 C10 N4 C8 79.6(5) . . . . ?
N7 C12 N8 C14 -8.1(5) . . . . ?
N7 C12 N8 C16 -169.5(4) . . . . ?
N7 C13 C14 N8 1.3(4) . . . . ?
N7 C13 C14 N10 -118.5(3) . . . . ?
N7 C13 N9 C11 -84.2(5) . . . . ?
N7 C13 N9 C15 113.6(4) . . . . ?
N8 C12 N7 C10 162.4(4) . . . . ?
N8 C12 N7 C13 9.1(5) . . . . ?
N8 C14 N10 C15 -116.0(4) . . . . ?
N8 C14 N10 C17 82.9(5) . . . . ?
N8 C16 N11 C18 114.5(5) . . . . ?
N8 C16 N11 C19 -85.6(6) . . . . ?
N9 C11 N6 C8 -84.7(5) . . . . ?
N9 C11 N6 C9 120.8(4) . . . . ?
N9 C13 C14 N8 120.4(4) . . . . ?
N9 C13 C14 N10 0.5(4) . . . . ?
N9 C13 N7 C10 89.1(5) . . . . ?
N9 C13 N7 C12 -118.0(4) . . . . ?
N9 C15 N10 C14 5.7(5) . . . . ?
N9 C15 N10 C17 166.9(4) . . . . ?
N10 C14 N8 C12 115.1(4) . . . . ?
N10 C14 N8 C16 -83.0(5) . . . . ?
N10 C15 N9 C11 -167.6(3) . . . . ?
N10 C15 N9 C13 -5.3(5) . . . . ?
N10 C17 N13 C19 84.1(5) . . . . ?
N10 C17 N13 C21 -107.8(5) . . . . ?
N11 C16 N8 C12 -113.6(5) . . . . ?
N11 C16 N8 C14 86.5(5) . . . . ?
N11 C18 N12 C20 -2.5(5) . . . . ?
N11 C18 N12 C22 -174.8(4) . . . . ?
N11 C19 C20 N12 4.0(4) . . . . ?
N11 C19 C20 N14 -115.2(4) . . . . ?
N11 C19 N13 C17 -80.7(5) . . . . ?
N11 C19 N13 C21 110.2(4) . . . . ?
N12 C18 N11 C16 167.3(4) . . . . ?
N12 C18 N11 C19 5.5(5) . . . . ?
N12 C20 N14 C1 84.2(5) . . . 3_566 ?
N12 C20 N14 C21 -118.1(4) . . . . ?
N12 C22 N15 C2 -88.3(6) . . . 3_566 ?
N12 C22 N15 C23 107.5(5) . . . . ?
N13 C17 N10 C14 -84.1(5) . . . . ?
N13 C17 N10 C15 116.5(5) . . . . ?
N13 C19 C20 N12 124.5(3) . . . . ?
N13 C19 C20 N14 5.3(4) . . . . ?
N13 C19 N11 C16 80.8(5) . . . . ?
N13 C19 N11 C18 -117.8(4) . . . . ?
N13 C21 N14 C1 164.6(3) . . . 3_566 ?
N13 C21 N14 C20 6.7(4) . . . . ?
N14 C1 N1 C2 -84.2(5) 3_566 . . . ?
N14 C1 N1 C3 114.2(5) 3_566 . . . ?
N14 C20 N12 C18 110.0(4) . . . . ?
N14 C20 N12 C22 -77.8(5) . . . . ?
N14 C21 N13 C17 -172.0(3) . . . . ?
N14 C21 N13 C19 -2.8(4) . . . . ?
N15 C2 N1 C1 78.8(5) 3_566 . . . ?
N15 C2 N1 C3 -117.9(4) 3_566 . . . ?
N15 C22 N12 C18 -106.6(5) . . . . ?
N15 C22 N12 C20 81.9(6) . . . . ?
N15 C23 N16 C5 -163.3(4) . . . 3_566 ?
N15 C23 N16 C24 -5.3(5) . . . . ?
N16 C5 N5 C7 82.3(5) 3_566 . . . ?
N16 C5 N5 C9 -125.0(4) 3_566 . . . ?
N16 C23 N15 C2 3.4(5) . . . 3_566 ?
N16 C23 N15 C22 169.0(4) . . . . ?
N17 C26 N18 C28 -7.5(5) . . . . ?
N17 C26 N18 C30 -161.9(4) . . . . ?
N17 C27 C28 N18 -0.5(4) . . . . ?
N17 C27 C28 N20 -119.5(4) . . . . ?
N17 C27 N19 C29 118.2(4) . . . . ?
N17 C27 N19 C48 -84.7(5) . . . 3_667 ?
N18 C26 N17 C25 163.5(4) . . . . ?
N18 C26 N17 C27 7.2(5) . . . . ?
N18 C28 N20 C29 -118.3(5) . . . . ?
N18 C28 N20 C31 89.5(5) . . . . ?
N18 C30 N21 C32 120.6(5) . . . . ?
N18 C30 N21 C33 -81.7(6) . . . . ?
N19 C27 C28 N18 119.1(4) . . . . ?
N19 C27 C28 N20 0.1(4) . . . . ?
N19 C27 N17 C25 88.3(5) . . . . ?
N19 C27 N17 C26 -115.5(4) . . . . ?
N19 C29 N20 C28 10.0(5) . . . . ?
N19 C29 N20 C31 162.0(4) . . . . ?
N19 C48 N30 C44 -123.3(5) 3_667 . . . ?
N19 C48 N30 C46 84.9(6) 3_667 . . . ?
N20 C28 N18 C26 117.6(4) . . . . ?
N20 C28 N18 C30 -88.1(5) . . . . ?
N20 C29 N19 C27 -10.0(5) . . . . ?
N20 C29 N19 C48 -167.2(4) . . . 3_667 ?
N20 C31 N23 C33 81.9(7) . . . . ?
N20 C31 N23 C35 -116.3(6) . . . . ?
N21 C30 N18 C26 -125.8(4) . . . . ?
N21 C30 N18 C28 82.4(5) . . . . ?
N21 C32 N22 C34 -5.1(6) . . . . ?
N21 C32 N22 C36 -170.5(4) . . . . ?
N21 C33 C34 N22 1.1(5) . . . . ?
N21 C33 C34 N24 -119.1(4) . . . . ?
N21 C33 N23 C31 -84.8(6) . . . . ?
N21 C33 N23 C35 111.8(5) . . . . ?
N22 C32 N21 C30 165.5(4) . . . . ?
N22 C32 N21 C33 5.9(6) . . . . ?
N22 C34 N24 C35 -116.1(5) . . . . ?
N22 C34 N24 C37 77.9(6) . . . . ?
N22 C36 N25 C38 110.2(6) . . . . ?
N22 C36 N25 C39 -83.4(7) . . . . ?
N23 C31 N20 C28 -84.6(6) . . . . ?
N23 C31 N20 C29 125.8(5) . . . . ?
N23 C33 C34 N22 121.4(4) . . . . ?
N23 C33 C34 N24 1.2(5) . . . . ?
N23 C33 N21 C30 85.4(5) . . . . ?
N23 C33 N21 C32 -115.3(5) . . . . ?
N23 C35 N24 C34 4.2(6) . . . . ?
N23 C35 N24 C37 171.0(5) . . . . ?
N24 C34 N22 C32 114.4(5) . . . . ?
N24 C34 N22 C36 -80.9(6) . . . . ?
N24 C35 N23 C31 -166.7(5) . . . . ?
N24 C35 N23 C33 -3.3(6) . . . . ?
N24 C37 N27 C0AA -112.9(6) . . . . ?
N24 C37 N27 C39 86.3(7) . . . . ?
N25 C36 N22 C32 -109.7(6) . . . . ?
N25 C36 N22 C34 86.7(7) . . . . ?
N25 C38 N26 C40 -3.6(6) . . . . ?
N25 C38 N26 C42 -170.5(5) . . . . ?
N25 C39 C40 N26 0.4(5) . . . . ?
N25 C39 C40 N28 -121.5(4) . . . . ?
N25 C39 N27 C0AA 114.7(5) . . . . ?
N25 C39 N27 C37 -83.1(6) . . . . ?
N26 C38 N25 C36 171.5(4) . . . . ?
N26 C38 N25 C39 3.9(6) . . . . ?
N26 C40 N28 C0AA -113.4(5) . . . . ?
N26 C40 N28 C43 82.0(6) . . . . ?
N26 C42 N29 C44 117.8(6) . . . . ?
N26 C42 N29 C45 -86.1(6) . . . . ?
N27 C0AA N28 C40 3.8(6) . . . . ?
N27 C0AA N28 C43 168.8(4) . . . . ?
N27 C37 N24 C34 -82.9(7) . . . . ?
N27 C37 N24 C35 112.0(6) . . . . ?
N27 C39 C40 N26 119.1(5) . . . . ?
N27 C39 C40 N28 -2.8(5) . . . . ?
N27 C39 N25 C36 79.7(6) . . . . ?
N27 C39 N25 C38 -112.9(5) . . . . ?
N28 C0AA N27 C37 -168.5(4) . . . . ?
N28 C0AA N27 C39 -5.8(6) . . . . ?
N28 C40 N26 C38 113.9(5) . . . . ?
N28 C40 N26 C42 -79.6(6) . . . . ?
N28 C43 N31 C45 82.8(6) . . . . ?
N28 C43 N31 C47 -118.4(5) . . . . ?
N29 C42 N26 C38 -112.8(6) . . . . ?
N29 C42 N26 C40 81.8(7) . . . . ?
N29 C44 N30 C46 -9.5(5) . . . . ?
N29 C44 N30 C48 -164.4(4) . . . . ?
N29 C45 C46 N30 -0.5(5) . . . . ?
N29 C45 C46 N32 -120.8(4) . . . . ?
N29 C45 N31 C43 -83.3(6) . . . . ?
N29 C45 N31 C47 116.0(5) . . . . ?
N30 C44 N29 C42 167.3(4) . . . . ?
N30 C44 N29 C45 9.3(6) . . . . ?
N30 C46 N32 C25 82.1(5) . . . 3_667 ?
N30 C46 N32 C47 -114.1(5) . . . . ?
N31 C43 N28 C0AA 113.1(6) . . . . ?
N31 C43 N28 C40 -83.3(6) . . . . ?
N31 C45 C46 N30 118.3(4) . . . . ?
N31 C45 C46 N32 -2.0(5) . . . . ?
N31 C45 N29 C42 85.4(6) . . . . ?
N31 C45 N29 C44 -116.6(5) . . . . ?
N31 C47 N32 C25 167.7(4) . . . 3_667 ?
N31 C47 N32 C46 3.9(5) . . . . ?
N32 C25 N17 C26 121.4(5) 3_667 . . . ?
N32 C25 N17 C27 -84.8(5) 3_667 . . . ?
N32 C46 N30 C44 119.0(5) . . . . ?
N32 C46 N30 C48 -86.8(5) . . . . ?
N32 C47 N31 C43 -166.2(4) . . . . ?
N32 C47 N31 C45 -5.3(5) . . . . ?
N33 C56 C57 C58 -4.9(16) . . . . ?
O1 C3 N1 C1 -9.4(7) . . . . ?
O1 C3 N1 C2 -172.6(4) . . . . ?
O1 C3 N2 C4 8.6(7) . . . . ?
O1 C3 N2 C24 177.1(4) . . . 3_566 ?
O2 C6 N3 C4 -17.4(7) . . . . ?
O2 C6 N3 C7 -171.7(4) . . . . ?
O2 C6 N4 C8 170.9(4) . . . . ?
O2 C6 N4 C10 13.0(7) . . . . ?
O3 C9 N5 C5 17.6(6) . . . . ?
O3 C9 N5 C7 172.6(4) . . . . ?
O3 C9 N6 C8 -174.4(4) . . . . ?
O3 C9 N6 C11 -17.6(6) . . . . ?
O4 C12 N7 C10 -16.5(7) . . . . ?
O4 C12 N7 C13 -169.9(5) . . . . ?
O4 C12 N8 C14 170.9(5) . . . . ?
O4 C12 N8 C16 9.5(7) . . . . ?
O5 C15 N9 C11 11.5(6) . . . . ?
O5 C15 N9 C13 173.9(4) . . . . ?
O5 C15 N10 C14 -173.5(4) . . . . ?
O5 C15 N10 C17 -12.2(6) . . . . ?
O6 C18 N11 C16 -13.2(7) . . . . ?
O6 C18 N11 C19 -174.9(4) . . . . ?
O6 C18 N12 C20 177.9(4) . . . . ?
O6 C18 N12 C22 5.6(7) . . . . ?
O7 C21 N13 C17 7.0(6) . . . . ?
O7 C21 N13 C19 176.1(4) . . . . ?
O7 C21 N14 C1 -14.4(6) . . . 3_566 ?
O7 C21 N14 C20 -172.3(4) . . . . ?
O8 C23 N15 C2 -174.0(4) . . . 3_566 ?
O8 C23 N15 C22 -8.4(7) . . . . ?
O8 C23 N16 C5 14.0(7) . . . 3_566 ?
O8 C23 N16 C24 172.0(4) . . . . ?
O9 C26 N17 C25 -17.5(6) . . . . ?
O9 C26 N17 C27 -173.8(4) . . . . ?
O9 C26 N18 C28 173.5(4) . . . . ?
O9 C26 N18 C30 19.1(7) . . . . ?
O10 C29 N19 C27 171.2(5) . . . . ?
O10 C29 N19 C48 14.0(8) . . . 3_667 ?
O10 C29 N20 C28 -171.2(5) . . . . ?
O10 C29 N20 C31 -19.2(8) . . . . ?
O11 C32 N21 C30 -16.0(8) . . . . ?
O11 C32 N21 C33 -175.5(5) . . . . ?
O11 C32 N22 C34 176.4(5) . . . . ?
O11 C32 N22 C36 10.9(8) . . . . ?
O12 C35 N23 C31 13.8(9) . . . . ?
O12 C35 N23 C33 177.2(5) . . . . ?
O12 C35 N24 C34 -176.3(6) . . . . ?
O12 C35 N24 C37 -9.5(9) . . . . ?
O13 C38 N25 C36 -8.0(8) . . . . ?
O13 C38 N25 C39 -175.5(5) . . . . ?
O13 C38 N26 C40 175.9(5) . . . . ?
O13 C38 N26 C42 9.0(8) . . . . ?
O14 C0AA N27 C37 12.1(8) . . . . ?
O14 C0AA N27 C39 174.8(5) . . . . ?
O14 C0AA N28 C40 -176.8(5) . . . . ?
O14 C0AA N28 C43 -11.8(8) . . . . ?
O15 C44 N29 C42 -14.4(8) . . . . ?
O15 C44 N29 C45 -172.3(5) . . . . ?
O15 C44 N30 C46 172.1(5) . . . . ?
O15 C44 N30 C48 17.1(8) . . . . ?
O16 C47 N31 C43 12.6(7) . . . . ?
O16 C47 N31 C45 173.5(4) . . . . ?
O16 C47 N32 C25 -11.2(7) . . . 3_667 ?
O16 C47 N32 C46 -175.0(4) . . . . ?
C1A C1B C1E C1G 0.4 . . . . ?
C1A C1C C1F C1G -4.9 . . . . ?
C1A C1D N1A C1H 83.0 . . . . ?
C1A C1D N1A C1I -88.6 . . . . ?
C1B C1A C1C C1F 2.0 . . . . ?
C1B C1A C1D N1A -178.9 . . . . ?
C1B C1E C1G C1F -3.4 . . . . ?
C1C C1A C1B C1E 0.2 . . . . ?
C1C C1A C1D N1A 3.6 . . . . ?
C1C C1F C1G C1E 5.6 . . . . ?
C1D C1A C1B C1E -177.2 . . . . ?
C1D C1A C1C C1F 179.5 . . . . ?
C1D N1A C1H C1J -168.9 . . . . ?
C1D N1A C1I C1K 170.7 . . . . ?
N1A C1H C1J C1L -1.7 . . . . ?
N1A C1I C1K C1L -3.4 . . . . ?
C1H N1A C1I C1K -0.4 . . . . ?
C1H C1J C1L C1K -2.1 . . . . ?
C1I N1A C1H C1J 3.0 . . . . ?
C1I C1K C1L C1J 4.7 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.511 -0.674 -0.848 5805.8 1303.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
