# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

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

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2259636'
loop_
_audit_author_name
_audit_author_address
'Peihua Ma'
;Guizhou University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(Cd1 Cl4), C40 H44 N24 O12, 10(H2 O), 2(C3.83 H3.33 N0.99), 2(C3.18 H2.82 N0.99)'
_chemical_formula_sum            'C54.02 H76.29 Cd2 Cl8 N27.98 O22'
_chemical_formula_weight         1978.01
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9500(6)
_cell_length_b                   20.3971(11)
_cell_length_c                   15.0471(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.3790(10)
_cell_angle_gamma                90
_cell_volume                     3909.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8621
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4269
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1611 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.5727.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19359
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6380
_reflns_number_total             7858
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         7858
_refine_ls_number_restraints     595
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1173P)²+12.5307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N14-C26 = N2-C26A
 1.3 with sigma of 0.01
 C28A-C27A = C28-C27
 1.5 with sigma of 0.01
 N1-C21A \\sim N13-C21
 with sigma of 0.02
 N2-C27A \\sim N14-C27
 with sigma of 0.02
 N13-C27 \\sim N1-C27A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N13 \\sim C26 \\sim C25 \\sim C21 \\sim C27 \\sim N14 \\sim C24 \\sim C22 \\sim
C28 \\sim C23 \\sim C29 \\sim N15 \\sim C30 \\sim C32 \\sim C31 \\sim N2 \\sim
C29A \\sim C28A \\sim C30A \\sim C27A \\sim N3 \\sim C31A \\sim C26A \\sim N1
\\sim C32A \\sim C25A \\sim C21A \\sim C24A \\sim C22A \\sim C23A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Cd1A \\sim Cl2A \\sim Cl3 \\sim Cl3A \\sim Cl4 \\sim Cl2 \\sim Cd1 \\sim Cl1
\\sim Cl0A \\sim Cl1A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(Cl2A)=Sof(Cd1A)=Sof(Cl3)=Sof(Cl3A)=Sof(Cl4)=1-FVAR(1)
 Sof(Cd1)=Sof(Cl1)=Sof(Cl0A)=Sof(Cl1A)=Sof(Cl2)=FVAR(1)
 Sof(C22)=Sof(H22)=FVAR(2)
 Sof(C23)=Sof(H23)=FVAR(3)
 Sof(C24)=Sof(H24)=FVAR(4)
 Sof(C25)=Sof(H25)=FVAR(5)
 Sof(C22A)=Sof(H22A)=FVAR(6)
 Sof(C23A)=Sof(H23A)=FVAR(7)
 Sof(C24A)=Sof(H24A)=FVAR(8)
 Sof(C25A)=Sof(H25A)=FVAR(9)
 Sof(C32)=Sof(H32)=FVAR(10)
 Sof(C31)=Sof(H31)=FVAR(11)
 Sof(C30)=Sof(H30)=FVAR(12)
 Sof(C29)=Sof(H29)=FVAR(13)
 Sof(C32A)=Sof(H32A)=FVAR(14)
 Sof(C31A)=Sof(H31A)=FVAR(15)
 Sof(C30A)=Sof(H30A)=FVAR(16)
 Sof(C29A)=Sof(H29A)=FVAR(17)
 Sof(N14)=Sof(H14A)=FVAR(18)
 Sof(N2)=Sof(H2)=FVAR(19)
 Sof(N1)=Sof(H1)=FVAR(20)
 Sof(N13)=Sof(H13A)=FVAR(21)
5.a Riding coordinates:
 O8(H8D,H8E), O11(H11A,H11B), O9(H9A,H9B), O10(H10D,H10E), O7(H7A,H7B)
5.b Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C13(H13)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C18(H18A,H18B), C4(H4A,H4B), C20(H20A,H20B), C16(H16A,H16B),
 C6(H6A,H6B)
5.d Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C23(H23), C22(H22), C29(H29), C30(H30), C31(H31),
 C32(H32), N13(H13A), N14(H14A), C25A(H25A), C24A(H24A), C23A(H23A), C22A(H22A),
  N2(H2), N1(H1), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A)
5.e Fitted hexagon refined as free rotating group:
 C26(C25,C24,C23,C22,C21), C28(C29,C30,C31,C32,N15), C26A(C25A,C24A,C23A,C22A,
 C21A), C28A(C29A,C30A,C31A,C32A,N3)
5.f Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.9012(6) 0.3996(4) 1.0532(6) 0.0461(10) Uani 0.46(4) 1 d . U P A 1
Cl1 Cl 0.7457(16) 0.4683(11) 1.0554(12) 0.077(5) Uani 0.46(4) 1 d . U P A 1
Cl0A Cl 0.8774(11) 0.3105(9) 1.1662(12) 0.049(2) Uani 0.46(4) 1 d . U P A 1
Cl1A Cl 0.871(2) 0.3426(9) 0.9076(12) 0.087(5) Uani 0.46(4) 1 d . U P A 1
Cl2 Cl 1.0604(15) 0.4554(10) 1.1234(15) 0.092(4) Uani 0.46(4) 1 d . U P A 1
O2 O 0.7646(4) 0.6108(2) 0.6582(3) 0.0507(11) Uani 1 1 d . . . . .
O6 O 0.6431(3) 0.2862(2) 0.5144(3) 0.0483(10) Uani 1 1 d . . . . .
O3 O 0.8604(4) 0.5430(2) 0.4680(3) 0.0507(11) Uani 1 1 d . . . . .
O1 O 0.5121(4) 0.6991(2) 0.6672(3) 0.0525(11) Uani 1 1 d . . . . .
O4 O 0.3080(4) 0.4352(2) 0.7198(4) 0.0588(12) Uani 1 1 d . . . . .
N2AA N 0.7934(4) 0.5010(2) 0.6860(3) 0.0400(10) Uani 1 1 d . . . . .
O5 O 0.5469(4) 0.3500(3) 0.7131(4) 0.0638(13) Uani 1 1 d . . . . .
N4 N 0.6785(4) 0.5528(2) 0.7540(3) 0.0409(11) Uani 1 1 d . . . . .
N7 N 0.7615(4) 0.3322(2) 0.4353(3) 0.0405(11) Uani 1 1 d . . . . .
N6 N 0.3629(4) 0.6539(3) 0.7046(4) 0.0456(11) Uani 1 1 d . . . . .
N0AA N 0.8470(4) 0.4368(3) 0.4172(3) 0.0434(11) Uani 1 1 d . . . . .
N10 N 0.5983(4) 0.4483(3) 0.7830(3) 0.0444(11) Uani 1 1 d . . . . .
N9 N 0.7065(4) 0.3976(2) 0.7081(4) 0.0424(11) Uani 1 1 d . . . . .
N11 N 0.4356(4) 0.5067(3) 0.7897(4) 0.0462(12) Uani 1 1 d . . . . .
N5 N 0.5176(4) 0.6110(3) 0.7632(4) 0.0468(12) Uani 1 1 d . . . . .
N12 N 0.2839(4) 0.5471(3) 0.7187(3) 0.0440(11) Uani 1 1 d . . . . .
N1AA N 0.8701(4) 0.4550(2) 0.5643(3) 0.0406(11) Uani 1 1 d . . . . .
N8 N 0.7768(4) 0.3535(2) 0.5823(3) 0.0410(11) Uani 1 1 d . . . . .
C3 C 0.7474(4) 0.5600(3) 0.6945(4) 0.0374(12) Uani 1 1 d . . . . .
C11 C 0.7677(4) 0.4528(3) 0.7497(4) 0.0382(12) Uani 1 1 d . . . . .
H11 H 0.8302 0.4384 0.7919 0.046 Uiso 1 1 calc R . . . .
C15 C 0.7194(4) 0.3204(3) 0.5111(4) 0.0390(12) Uani 1 1 d . . . . .
C17 C 0.6096(5) 0.3942(3) 0.7321(4) 0.0462(14) Uani 1 1 d . . . . .
C1 C 0.8581(4) 0.4842(3) 0.4818(4) 0.0422(13) Uani 1 1 d . . . . .
C5 C 0.4686(5) 0.6590(3) 0.7069(4) 0.0417(13) Uani 1 1 d . . . . .
C12 C 0.6900(5) 0.4898(3) 0.7986(4) 0.0410(13) Uani 1 1 d . . . . .
H12 H 0.7180 0.4944 0.8633 0.049 Uiso 1 1 calc R . . . .
C9 C 0.8715(5) 0.3834(3) 0.5597(4) 0.0396(12) Uani 1 1 d . . . . .
C7 C 0.8580(4) 0.3706(3) 0.4543(4) 0.0393(12) Uani 1 1 d . . . . .
C14 C 0.3369(5) 0.6034(3) 0.7635(4) 0.0429(13) Uani 1 1 d . . . . .
H14 H 0.2982 0.6214 0.8083 0.052 Uiso 1 1 calc R . . . .
C19 C 0.3387(5) 0.4898(3) 0.7395(4) 0.0446(14) Uani 1 1 d . . . . .
C13 C 0.4444(5) 0.5762(3) 0.8091(4) 0.0456(14) Uani 1 1 d . . . . .
H13 H 0.4584 0.5848 0.8742 0.055 Uiso 1 1 calc R . . . .
C2 C 0.8864(5) 0.4938(3) 0.6462(4) 0.0430(13) Uani 1 1 d . . . . .
H2A H 0.9411 0.4735 0.6901 0.052 Uiso 1 1 calc R . . . .
H2B H 0.9109 0.5370 0.6328 0.052 Uiso 1 1 calc R . . . .
C18 C 0.5102(5) 0.4572(4) 0.8293(4) 0.0504(15) Uani 1 1 d . . . . .
H18A H 0.4736 0.4158 0.8296 0.060 Uiso 1 1 calc R . . . .
H18B H 0.5371 0.4691 0.8916 0.060 Uiso 1 1 calc R . . . .
C4 C 0.6308(5) 0.6076(3) 0.7900(5) 0.0487(15) Uani 1 1 d . . . . .
H4A H 0.6610 0.6476 0.7709 0.058 Uiso 1 1 calc R . . . .
H4B H 0.6480 0.6059 0.8555 0.058 Uiso 1 1 calc R . . . .
C20 C 0.1734(5) 0.5466(3) 0.6781(4) 0.0472(14) Uani 1 1 d . . . . .
H20A H 0.1366 0.5775 0.7102 0.057 Uiso 1 1 calc R . . . .
H20B H 0.1452 0.5033 0.6856 0.057 Uiso 1 1 calc R . . . .
C16 C 0.7556(5) 0.3423(3) 0.6723(4) 0.0469(14) Uani 1 1 d . . . . .
H16A H 0.7102 0.3043 0.6711 0.056 Uiso 1 1 calc R . . . .
H16B H 0.8210 0.3324 0.7125 0.056 Uiso 1 1 calc R . . . .
C8 C 0.9487(5) 0.3347(4) 0.4239(5) 0.0552(16) Uani 1 1 d . . . . .
H8A H 0.9478 0.2894 0.4412 0.083 Uiso 1 1 calc GR . . . .
H8B H 1.0139 0.3543 0.4519 0.083 Uiso 1 1 calc GR . . . .
H8C H 0.9415 0.3378 0.3594 0.083 Uiso 1 1 calc GR . . . .
C6 C 0.2863(5) 0.6965(3) 0.6500(4) 0.0443(13) Uani 1 1 d . . . . .
H6A H 0.2317 0.7072 0.6841 0.053 Uiso 1 1 calc R . . . .
H6B H 0.3207 0.7371 0.6385 0.053 Uiso 1 1 calc R . . . .
C10 C 0.9712(5) 0.3552(3) 0.6169(5) 0.0498(15) Uani 1 1 d . . . . .
H10A H 1.0314 0.3776 0.6027 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.9760 0.3093 0.6043 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.9687 0.3611 0.6798 0.075 Uiso 1 1 calc GR . . . .
O8 O 1.0950(7) 0.4165(4) 0.8309(6) 0.106(2) Uani 1 1 d . . . . .
H8D H 1.1369 0.4457 0.8565 0.158 Uiso 1 1 d R . . . .
H8E H 1.1346 0.3844 0.8236 0.158 Uiso 1 1 d R . . . .
O11 O 0.1072(6) 0.2111(4) 0.7686(8) 0.132(4) Uani 1 1 d . . . . .
H11A H 0.0444 0.2033 0.7430 0.198 Uiso 1 1 d R . . . .
H11B H 0.1320 0.1737 0.7855 0.198 Uiso 1 1 d R . . . .
O9 O 1.1862(6) 0.3197(4) 0.7630(7) 0.115(3) Uani 1 1 d . . . . .
H9A H 1.1831 0.2784 0.7557 0.172 Uiso 1 1 d R . . . .
H9B H 1.2469 0.3301 0.7535 0.172 Uiso 1 1 d R . . . .
O10 O 0.3702(7) 0.3019(4) 0.7665(10) 0.162(5) Uani 1 1 d . . . . .
H10D H 0.4204 0.3228 0.7503 0.244 Uiso 1 1 d R . . . .
H10E H 0.3973 0.2658 0.7871 0.244 Uiso 1 1 d R . . . .
C26 C 0.512(3) 0.5751(10) 0.507(2) 0.060(3) Uani 0.25(3) 1 d D U . B -1
C25 C 0.430(2) 0.5396(14) 0.533(2) 0.060(4) Uani 0.36(8) 1 d G U P B -1
H25 H 0.3781 0.5612 0.5570 0.073 Uiso 0.36(8) 1 calc R . P B -1
C24 C 0.426(2) 0.4719(13) 0.5217(19) 0.059(4) Uani 0.34(3) 1 d G U P B -1
H24 H 0.3710 0.4482 0.5386 0.071 Uiso 0.34(3) 1 calc R . P B -1
C23 C 0.503(3) 0.4397(10) 0.485(2) 0.059(4) Uani 0.18(6) 1 d G U P B -1
H23 H 0.5002 0.3945 0.4781 0.070 Uiso 0.18(6) 1 calc R . P B -1
C22 C 0.585(2) 0.4752(19) 0.460(2) 0.060(4) Uani 0.30(5) 1 d G U P B -1
H22 H 0.6365 0.4536 0.4359 0.072 Uiso 0.30(5) 1 calc R . P B -1
C21 C 0.589(3) 0.5429(19) 0.471(2) 0.062(3) Uani 0.29(3) 1 d DG U . B -1
O7 O 0.5971(11) 0.3488(6) 0.9855(13) 0.209(7) Uani 1 1 d . . . . .
H7A H 0.6425 0.3780 1.0048 0.313 Uiso 1 1 d R . . . .
H7B H 0.6268 0.3128 1.0030 0.313 Uiso 1 1 d R . . . .
C27 C 0.632(3) 0.6444(12) 0.479(3) 0.067(3) Uani 0.32(4) 1 d D U . B -1
C28 C 0.6844(18) 0.7093(9) 0.4803(14) 0.071(3) Uani 0.30(3) 1 d D U . B -1
C29 C 0.7794(19) 0.7138(9) 0.4500(13) 0.077(3) Uani 0.39(3) 1 d G U P B -1
H29 H 0.8083 0.6767 0.4281 0.093 Uiso 0.39(3) 1 calc R . P B -1
C30 C 0.8312(11) 0.7736(14) 0.4525(13) 0.079(4) Uani 0.40(3) 1 d G U P B -1
H30 H 0.8948 0.7766 0.4322 0.094 Uiso 0.40(3) 1 calc R . P B -1
C31 C 0.788(2) 0.8290(8) 0.4853(14) 0.077(4) Uani 0.38(3) 1 d G U P B -1
H31 H 0.8227 0.8690 0.4869 0.093 Uiso 0.38(3) 1 calc R . P B -1
C32 C 0.693(2) 0.8246(9) 0.5156(13) 0.076(3) Uani 0.32(3) 1 d G U P B -1
H32 H 0.6641 0.8616 0.5375 0.091 Uiso 0.32(3) 1 calc R . P B -1
N15 N 0.6412(11) 0.7647(14) 0.5131(14) 0.073(3) Uani 0.33(2) 1 d G U . B -1
N13 N 0.6655(15) 0.5890(9) 0.4569(13) 0.064(3) Uani 0.338(17) 1 d D U P B -1
H13A H 0.7230 0.5814 0.4376 0.076 Uiso 0.338(17) 1 calc R . P B -1
N14 N 0.5386(14) 0.6369(9) 0.5116(13) 0.062(3) Uani 0.327(17) 1 d D U P B -1
H14A H 0.5043 0.6681 0.5315 0.075 Uiso 0.327(17) 1 calc R . P B -1
Cl2A Cl 1.0628(13) 0.4521(10) 1.0995(14) 0.103(4) Uani 0.54(4) 1 d . U P A 2
Cd1A Cd 0.8930(5) 0.4047(4) 1.0450(5) 0.0617(15) Uani 0.54(4) 1 d . U P A 2
Cl3 Cl 0.9101(10) 0.3452(7) 0.9081(9) 0.060(2) Uani 0.54(4) 1 d . U P A 2
Cl3A Cl 0.7431(10) 0.4796(8) 1.0488(8) 0.053(2) Uani 0.54(4) 1 d . U P A 2
Cl4 Cl 0.8802(14) 0.3155(10) 1.1509(14) 0.080(4) Uani 0.54(4) 1 d . U P A 2
C26A C 0.723(2) 0.7069(6) 0.4669(18) 0.074(3) Uani 0.33(3) 1 d D U . C -2
C25A C 0.8114(17) 0.7424(14) 0.4557(16) 0.077(3) Uani 0.22(3) 1 d G U P C -2
H25A H 0.8677 0.7213 0.4374 0.092 Uiso 0.22(3) 1 calc R . P C -2
C24A C 0.8157(14) 0.8095(13) 0.4718(15) 0.081(4) Uani 0.48(3) 1 d G U P C -2
H24A H 0.8748 0.8333 0.4643 0.097 Uiso 0.48(3) 1 calc R . P C -2
C23A C 0.732(2) 0.8411(6) 0.4991(17) 0.077(4) Uani 0.25(2) 1 d G U P C -2
H23A H 0.7344 0.8861 0.5099 0.092 Uiso 0.25(2) 1 calc R . P C -2
C22A C 0.6432(17) 0.8056(15) 0.5104(17) 0.074(4) Uani 0.27(2) 1 d G U P C -2
H22A H 0.5870 0.8268 0.5287 0.088 Uiso 0.27(2) 1 calc R . P C -2
C21A C 0.6390(16) 0.7385(14) 0.4943(18) 0.071(3) Uani 0.29(3) 1 d DG U . C -2
C27A C 0.612(3) 0.6330(13) 0.479(3) 0.064(3) Uani 0.31(4) 1 d D U . C -2
N2 N 0.7171(12) 0.6445(6) 0.4632(10) 0.076(3) Uani 0.514(19) 1 d D U P C -2
H2 H 0.7638 0.6166 0.4539 0.091 Uiso 0.514(19) 1 calc R . P C -2
N1 N 0.5682(19) 0.6858(11) 0.4985(17) 0.067(3) Uani 0.268(17) 1 d D U P C -2
H1 H 0.5067 0.6890 0.5120 0.081 Uiso 0.268(17) 1 calc R . P C -2
C28A C 0.557(3) 0.5676(13) 0.4798(19) 0.062(3) Uani 0.23(3) 1 d D U . C -2
C29A C 0.466(3) 0.5637(15) 0.5154(17) 0.061(3) Uani 0.37(5) 1 d G U P C -2
H29A H 0.4345 0.6017 0.5323 0.073 Uiso 0.37(5) 1 calc R . P C -2
C30A C 0.420(2) 0.503(2) 0.5257(18) 0.059(4) Uani 0.14(3) 1 d G U P C -2
H30A H 0.3590 0.5004 0.5495 0.071 Uiso 0.14(3) 1 calc R . P C -2
C31A C 0.467(3) 0.4462(13) 0.500(3) 0.059(4) Uani 0.22(3) 1 d G U P C -2
H31A H 0.4366 0.4056 0.5073 0.070 Uiso 0.22(3) 1 calc R . P C -2
C32A C 0.559(3) 0.4501(15) 0.465(3) 0.060(4) Uani 0.08(7) 1 d G U P C -2
H32A H 0.5896 0.4121 0.4480 0.073 Uiso 0.08(7) 1 calc R . P C -2
N3 N 0.604(2) 0.511(2) 0.455(2) 0.062(4) Uani 0.21(2) 1 d G U . C -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
Cd1 Cl1 2.46(2) . ?
Cd1 Cl0A 2.55(2) . ?
Cd1 Cl1A 2.449(17) . ?
Cd1 Cl2 2.424(19) . ?
O2 C3 1.211(7) . ?
O6 C15 1.218(7) . ?
O3 C1 1.220(7) . ?
O1 C5 1.210(8) . ?
O4 C19 1.201(8) . ?
N2AA C3 1.359(8) . ?
N2AA C11 1.453(7) . ?
N2AA C2 1.446(8) . ?
O5 C17 1.212(8) . ?
N4 C3 1.381(8) . ?
N4 C12 1.446(8) . ?
N4 C4 1.431(8) . ?
N7 C15 1.371(7) . ?
N7 C7 1.458(7) . ?
N7 C6 1.445(8) 3_666 ?
N6 C5 1.367(8) . ?
N6 C14 1.437(8) . ?
N6 C6 1.456(8) . ?
N0AA C1 1.358(8) . ?
N0AA C7 1.459(8) . ?
N0AA C20 1.451(8) 3_666 ?
N10 C17 1.366(9) . ?
N10 C12 1.443(8) . ?
N10 C18 1.451(8) . ?
N9 C11 1.453(7) . ?
N9 C17 1.367(8) . ?
N9 C16 1.445(8) . ?
N11 C19 1.388(8) . ?
N11 C13 1.446(9) . ?
N11 C18 1.449(9) . ?
N5 C5 1.375(8) . ?
N5 C13 1.453(8) . ?
N5 C4 1.450(8) . ?
N12 C14 1.440(8) . ?
N12 C19 1.375(8) . ?
N12 C20 1.450(8) . ?
N1AA C1 1.360(8) . ?
N1AA C9 1.463(8) . ?
N1AA C2 1.448(8) . ?
N8 C15 1.367(8) . ?
N8 C9 1.464(7) . ?
N8 C16 1.449(7) . ?
C11 H11 0.9800 . ?
C11 C12 1.545(9) . ?
C12 H12 0.9800 . ?
C9 C7 1.586(8) . ?
C9 C10 1.529(9) . ?
C7 C8 1.522(9) . ?
C14 H14 0.9800 . ?
C14 C13 1.541(9) . ?
C13 H13 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 N0AA 1.451(8) 3_666 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 N7 1.445(8) 3_666 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O8 H8D 0.8505 . ?
O8 H8E 0.8502 . ?
O11 H11A 0.8499 . ?
O11 H11B 0.8499 . ?
O9 H9A 0.8498 . ?
O9 H9B 0.8501 . ?
O10 H10D 0.8500 . ?
O10 H10E 0.8497 . ?
C26 C25 1.3900 . ?
C26 C21 1.3900 . ?
C26 N14 1.308(10) . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 N13 1.41(3) . ?
O7 H7A 0.8502 . ?
O7 H7B 0.8488 . ?
C27 C28 1.488(10) . ?
C27 N13 1.28(4) . ?
C27 N14 1.39(4) . ?
C28 C29 1.3900 . ?
C28 N15 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 N15 1.3900 . ?
N13 H13A 0.8600 . ?
N14 H14A 0.8600 . ?
Cl2A Cd1A 2.408(16) . ?
Cd1A Cl3 2.434(14) . ?
Cd1A Cl3A 2.479(16) . ?
Cd1A Cl4 2.44(2) . ?
C26A C25A 1.3900 . ?
C26A C21A 1.3900 . ?
C26A N2 1.274(9) . ?
C25A H25A 0.9300 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.3900 . ?
C21A N1 1.42(3) . ?
C27A N2 1.44(4) . ?
C27A N1 1.28(4) . ?
C27A C28A 1.511(10) . ?
N2 H2 0.8600 . ?
N1 H1 0.8600 . ?
C28A C29A 1.3900 . ?
C28A N3 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A N3 1.3900 . ?

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
Cl1 Cd1 Cl0A 101.5(7) . . ?
Cl1A Cd1 Cl1 106.5(10) . . ?
Cl1A Cd1 Cl0A 103.9(6) . . ?
Cl2 Cd1 Cl1 111.1(7) . . ?
Cl2 Cd1 Cl0A 103.8(7) . . ?
Cl2 Cd1 Cl1A 126.8(12) . . ?
C3 N2AA C11 112.4(5) . . ?
C3 N2AA C2 122.8(5) . . ?
C2 N2AA C11 120.8(5) . . ?
C3 N4 C12 111.7(5) . . ?
C3 N4 C4 122.5(5) . . ?
C4 N4 C12 122.3(5) . . ?
C15 N7 C7 112.7(5) . . ?
C15 N7 C6 119.8(5) . 3_666 ?
C6 N7 C7 127.3(5) 3_666 . ?
C5 N6 C14 112.6(5) . . ?
C5 N6 C6 123.0(5) . . ?
C14 N6 C6 124.4(5) . . ?
C1 N0AA C7 113.3(5) . . ?
C1 N0AA C20 121.2(5) . 3_666 ?
C20 N0AA C7 125.5(5) 3_666 . ?
C17 N10 C12 113.3(5) . . ?
C17 N10 C18 123.0(5) . . ?
C12 N10 C18 122.9(5) . . ?
C17 N9 C11 112.4(5) . . ?
C17 N9 C16 123.0(5) . . ?
C16 N9 C11 121.6(5) . . ?
C19 N11 C13 112.6(5) . . ?
C19 N11 C18 121.4(6) . . ?
C13 N11 C18 125.3(5) . . ?
C5 N5 C13 111.9(5) . . ?
C5 N5 C4 122.4(5) . . ?
C4 N5 C13 123.9(6) . . ?
C14 N12 C20 123.6(5) . . ?
C19 N12 C14 112.9(5) . . ?
C19 N12 C20 121.2(5) . . ?
C1 N1AA C9 113.2(5) . . ?
C1 N1AA C2 120.9(5) . . ?
C2 N1AA C9 125.8(5) . . ?
C15 N8 C9 112.6(5) . . ?
C15 N8 C16 119.2(5) . . ?
C16 N8 C9 126.2(5) . . ?
O2 C3 N2AA 126.5(6) . . ?
O2 C3 N4 125.2(6) . . ?
N2AA C3 N4 108.2(5) . . ?
N2AA C11 N9 114.4(5) . . ?
N2AA C11 H11 111.7 . . ?
N2AA C11 C12 103.3(5) . . ?
N9 C11 H11 111.7 . . ?
N9 C11 C12 103.4(5) . . ?
C12 C11 H11 111.7 . . ?
O6 C15 N7 125.5(5) . . ?
O6 C15 N8 125.6(5) . . ?
N8 C15 N7 108.9(5) . . ?
O5 C17 N10 126.6(6) . . ?
O5 C17 N9 125.7(6) . . ?
N10 C17 N9 107.7(5) . . ?
O3 C1 N0AA 125.6(6) . . ?
O3 C1 N1AA 125.6(6) . . ?
N0AA C1 N1AA 108.8(5) . . ?
O1 C5 N6 126.4(6) . . ?
O1 C5 N5 125.6(6) . . ?
N6 C5 N5 108.0(5) . . ?
N4 C12 C11 103.5(4) . . ?
N4 C12 H12 111.4 . . ?
N10 C12 N4 115.7(5) . . ?
N10 C12 C11 102.9(5) . . ?
N10 C12 H12 111.4 . . ?
C11 C12 H12 111.4 . . ?
N1AA C9 N8 112.8(5) . . ?
N1AA C9 C7 102.3(4) . . ?
N1AA C9 C10 111.4(5) . . ?
N8 C9 C7 102.6(4) . . ?
N8 C9 C10 111.7(5) . . ?
C10 C9 C7 115.5(5) . . ?
N7 C7 N0AA 113.7(5) . . ?
N7 C7 C9 102.7(4) . . ?
N7 C7 C8 111.3(5) . . ?
N0AA C7 C9 102.4(5) . . ?
N0AA C7 C8 111.0(5) . . ?
C8 C7 C9 115.3(5) . . ?
N6 C14 N12 115.3(5) . . ?
N6 C14 H14 111.2 . . ?
N6 C14 C13 103.8(5) . . ?
N12 C14 H14 111.2 . . ?
N12 C14 C13 103.8(5) . . ?
C13 C14 H14 111.2 . . ?
O4 C19 N11 126.3(6) . . ?
O4 C19 N12 126.8(6) . . ?
N12 C19 N11 106.9(5) . . ?
N11 C13 N5 114.6(5) . . ?
N11 C13 C14 103.3(5) . . ?
N11 C13 H13 111.7 . . ?
N5 C13 C14 103.1(5) . . ?
N5 C13 H13 111.7 . . ?
C14 C13 H13 111.7 . . ?
N2AA C2 N1AA 113.8(5) . . ?
N2AA C2 H2A 108.8 . . ?
N2AA C2 H2B 108.8 . . ?
N1AA C2 H2A 108.8 . . ?
N1AA C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N10 C18 H18A 108.6 . . ?
N10 C18 H18B 108.6 . . ?
N11 C18 N10 114.5(5) . . ?
N11 C18 H18A 108.6 . . ?
N11 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
N4 C4 N5 114.5(5) . . ?
N4 C4 H4A 108.6 . . ?
N4 C4 H4B 108.6 . . ?
N5 C4 H4A 108.6 . . ?
N5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N0AA C20 H20A 108.8 3_666 . ?
N0AA C20 H20B 108.8 3_666 . ?
N12 C20 N0AA 113.9(5) . 3_666 ?
N12 C20 H20A 108.8 . . ?
N12 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N9 C16 N8 113.3(5) . . ?
N9 C16 H16A 108.9 . . ?
N9 C16 H16B 108.9 . . ?
N8 C16 H16A 108.9 . . ?
N8 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C6 N6 113.5(5) 3_666 . ?
N7 C6 H6A 108.9 3_666 . ?
N7 C6 H6B 108.9 3_666 . ?
N6 C6 H6A 108.9 . . ?
N6 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H8D O8 H8E 104.4 . . ?
H11A O11 H11B 104.3 . . ?
H9A O9 H9B 104.5 . . ?
H10D O10 H10E 104.6 . . ?
C25 C26 C21 120.0 . . ?
N14 C26 C25 134(3) . . ?
N14 C26 C21 106(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C26 C21 N13 109(3) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 N13 131(3) . . ?
H7A O7 H7B 104.6 . . ?
N13 C27 C28 128(3) . . ?
N13 C27 N14 110.7(16) . . ?
N14 C27 C28 121(3) . . ?
C29 C28 C27 119(3) . . ?
C29 C28 N15 120.0 . . ?
N15 C28 C27 121(3) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
N15 C32 C31 120.0 . . ?
N15 C32 H32 120.0 . . ?
C32 N15 C28 120.0 . . ?
C21 N13 H13A 127.2 . . ?
C27 N13 C21 106(3) . . ?
C27 N13 H13A 127.2 . . ?
C26 N14 C27 109(3) . . ?
C26 N14 H14A 125.4 . . ?
C27 N14 H14A 125.4 . . ?
Cl2A Cd1A Cl3 105.8(8) . . ?
Cl2A Cd1A Cl3A 114.5(6) . . ?
Cl2A Cd1A Cl4 104.0(7) . . ?
Cl3 Cd1A Cl3A 121.2(6) . . ?
Cl3 Cd1A Cl4 102.0(6) . . ?
Cl4 Cd1A Cl3A 107.4(6) . . ?
C25A C26A C21A 120.0 . . ?
N2 C26A C25A 124(3) . . ?
N2 C26A C21A 116(3) . . ?
C26A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C26A C21A N1 102(3) . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A N1 138(3) . . ?
N2 C27A C28A 127(3) . . ?
N1 C27A N2 111.8(18) . . ?
N1 C27A C28A 121(4) . . ?
C26A N2 C27A 102(2) . . ?
C26A N2 H2 129.0 . . ?
C27A N2 H2 129.0 . . ?
C21A N1 H1 125.9 . . ?
C27A N1 C21A 108(3) . . ?
C27A N1 H1 125.9 . . ?
C29A C28A C27A 119(4) . . ?
C29A C28A N3 120.0 . . ?
N3 C28A C27A 120(4) . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A N3 120.0 . . ?
N3 C32A H32A 120.0 . . ?
C32A N3 C28A 120.0 . . ?

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
N2AA C11 C12 N4 2.3(5) . . . . ?
N2AA C11 C12 N10 123.1(5) . . . . ?
N6 C14 C13 N11 -125.0(5) . . . . ?
N6 C14 C13 N5 -5.3(6) . . . . ?
N9 C11 C12 N4 -117.3(5) . . . . ?
N9 C11 C12 N10 3.6(5) . . . . ?
N12 C14 C13 N11 -4.1(6) . . . . ?
N12 C14 C13 N5 115.6(5) . . . . ?
N1AA C9 C7 N7 -120.3(5) . . . . ?
N1AA C9 C7 N0AA -2.2(5) . . . . ?
N1AA C9 C7 C8 118.4(6) . . . . ?
N8 C9 C7 N7 -3.2(6) . . . . ?
N8 C9 C7 N0AA 114.9(5) . . . . ?
N8 C9 C7 C8 -124.6(5) . . . . ?
C3 N2AA C11 N9 114.9(5) . . . . ?
C3 N2AA C11 C12 3.2(6) . . . . ?
C3 N2AA C2 N1AA -116.7(6) . . . . ?
C3 N4 C12 N10 -118.9(5) . . . . ?
C3 N4 C12 C11 -7.2(6) . . . . ?
C3 N4 C4 N5 115.5(6) . . . . ?
C11 N2AA C3 O2 170.7(5) . . . . ?
C11 N2AA C3 N4 -7.8(6) . . . . ?
C11 N2AA C2 N1AA 87.8(6) . . . . ?
C11 N9 C17 O5 -173.3(6) . . . . ?
C11 N9 C17 N10 4.8(7) . . . . ?
C11 N9 C16 N8 -82.1(7) . . . . ?
C15 N7 C7 N0AA -110.8(6) . . . . ?
C15 N7 C7 C9 -1.0(6) . . . . ?
C15 N7 C7 C8 123.0(6) . . . . ?
C15 N8 C9 N1AA 115.9(5) . . . . ?
C15 N8 C9 C7 6.7(6) . . . . ?
C15 N8 C9 C10 -117.7(6) . . . . ?
C15 N8 C16 N9 -109.8(6) . . . . ?
C17 N10 C12 N4 111.2(6) . . . . ?
C17 N10 C12 C11 -1.0(6) . . . . ?
C17 N10 C18 N11 -108.1(7) . . . . ?
C17 N9 C11 N2AA -116.9(6) . . . . ?
C17 N9 C11 C12 -5.3(6) . . . . ?
C17 N9 C16 N8 119.3(6) . . . . ?
C1 N0AA C7 N7 113.8(6) . . . . ?
C1 N0AA C7 C9 3.7(6) . . . . ?
C1 N0AA C7 C8 -119.9(6) . . . . ?
C1 N1AA C9 N8 -109.3(6) . . . . ?
C1 N1AA C9 C7 0.2(6) . . . . ?
C1 N1AA C9 C10 124.2(6) . . . . ?
C1 N1AA C2 N2AA 101.8(6) . . . . ?
C5 N6 C14 N12 -110.9(6) . . . . ?
C5 N6 C14 C13 1.8(7) . . . . ?
C5 N6 C6 N7 97.7(7) . . . 3_666 ?
C5 N5 C13 N11 118.9(6) . . . . ?
C5 N5 C13 C14 7.3(7) . . . . ?
C5 N5 C4 N4 -111.7(7) . . . . ?
C12 N4 C3 O2 -169.0(5) . . . . ?
C12 N4 C3 N2AA 9.5(6) . . . . ?
C12 N4 C4 N5 -87.3(7) . . . . ?
C12 N10 C17 O5 175.9(6) . . . . ?
C12 N10 C17 N9 -2.2(7) . . . . ?
C12 N10 C18 N11 82.6(7) . . . . ?
C9 N1AA C1 O3 -175.6(6) . . . . ?
C9 N1AA C1 N0AA 2.1(7) . . . . ?
C9 N1AA C2 N2AA -82.5(7) . . . . ?
C9 N8 C15 O6 172.6(6) . . . . ?
C9 N8 C15 N7 -7.6(7) . . . . ?
C9 N8 C16 N9 87.7(7) . . . . ?
C7 N7 C15 O6 -175.1(6) . . . . ?
C7 N7 C15 N8 5.2(7) . . . . ?
C7 N0AA C1 O3 174.0(6) . . . . ?
C7 N0AA C1 N1AA -3.8(7) . . . . ?
C14 N6 C5 O1 -176.6(6) . . . . ?
C14 N6 C5 N5 2.7(7) . . . . ?
C14 N6 C6 N7 -84.0(7) . . . 3_666 ?
C14 N12 C19 O4 171.4(6) . . . . ?
C14 N12 C19 N11 -7.3(7) . . . . ?
C14 N12 C20 N0AA 93.0(7) . . . 3_666 ?
C19 N11 C13 N5 -111.4(6) . . . . ?
C19 N11 C13 C14 0.1(6) . . . . ?
C19 N11 C18 N10 105.2(7) . . . . ?
C19 N12 C14 N6 119.9(6) . . . . ?
C19 N12 C14 C13 7.1(6) . . . . ?
C19 N12 C20 N0AA -105.5(7) . . . 3_666 ?
C13 N11 C19 O4 -174.4(6) . . . . ?
C13 N11 C19 N12 4.2(7) . . . . ?
C13 N11 C18 N10 -85.4(8) . . . . ?
C13 N5 C5 O1 172.7(6) . . . . ?
C13 N5 C5 N6 -6.5(7) . . . . ?
C13 N5 C4 N4 84.7(8) . . . . ?
C2 N2AA C3 O2 13.3(9) . . . . ?
C2 N2AA C3 N4 -165.2(5) . . . . ?
C2 N2AA C11 N9 -87.2(6) . . . . ?
C2 N2AA C11 C12 161.1(5) . . . . ?
C2 N1AA C1 O3 0.6(9) . . . . ?
C2 N1AA C1 N0AA 178.3(5) . . . . ?
C2 N1AA C9 N8 74.8(7) . . . . ?
C2 N1AA C9 C7 -175.8(5) . . . . ?
C2 N1AA C9 C10 -51.8(7) . . . . ?
C18 N10 C17 O5 5.7(10) . . . . ?
C18 N10 C17 N9 -172.4(5) . . . . ?
C18 N10 C12 N4 -78.7(7) . . . . ?
C18 N10 C12 C11 169.2(5) . . . . ?
C18 N11 C19 O4 -3.7(9) . . . . ?
C18 N11 C19 N12 174.9(5) . . . . ?
C18 N11 C13 N5 78.4(7) . . . . ?
C18 N11 C13 C14 -170.1(5) . . . . ?
C4 N4 C3 O2 -9.7(9) . . . . ?
C4 N4 C3 N2AA 168.9(5) . . . . ?
C4 N4 C12 N10 81.6(7) . . . . ?
C4 N4 C12 C11 -166.6(5) . . . . ?
C4 N5 C5 O1 7.4(10) . . . . ?
C4 N5 C5 N6 -171.9(6) . . . . ?
C4 N5 C13 N11 -76.0(7) . . . . ?
C4 N5 C13 C14 172.5(5) . . . . ?
C20 N0AA C1 O3 -6.0(9) 3_666 . . . ?
C20 N0AA C1 N1AA 176.3(5) 3_666 . . . ?
C20 N0AA C7 N7 -66.3(7) 3_666 . . . ?
C20 N0AA C7 C9 -176.3(5) 3_666 . . . ?
C20 N0AA C7 C8 60.1(7) 3_666 . . . ?
C20 N12 C14 N6 -77.1(7) . . . . ?
C20 N12 C14 C13 170.1(5) . . . . ?
C20 N12 C19 O4 8.0(10) . . . . ?
C20 N12 C19 N11 -170.6(5) . . . . ?
C16 N9 C11 N2AA 82.4(7) . . . . ?
C16 N9 C11 C12 -166.0(5) . . . . ?
C16 N9 C17 O5 -13.0(10) . . . . ?
C16 N9 C17 N10 165.2(5) . . . . ?
C16 N8 C15 O6 7.8(9) . . . . ?
C16 N8 C15 N7 -172.4(5) . . . . ?
C16 N8 C9 N1AA -80.6(7) . . . . ?
C16 N8 C9 C7 170.2(5) . . . . ?
C16 N8 C9 C10 45.8(8) . . . . ?
C6 N7 C15 O6 0.8(9) 3_666 . . . ?
C6 N7 C15 N8 -179.0(5) 3_666 . . . ?
C6 N7 C7 N0AA 73.8(7) 3_666 . . . ?
C6 N7 C7 C9 -176.4(5) 3_666 . . . ?
C6 N7 C7 C8 -52.4(8) 3_666 . . . ?
C6 N6 C5 O1 1.9(10) . . . . ?
C6 N6 C5 N5 -178.8(5) . . . . ?
C6 N6 C14 N12 70.6(7) . . . . ?
C6 N6 C14 C13 -176.6(5) . . . . ?
C10 C9 C7 N7 118.5(5) . . . . ?
C10 C9 C7 N0AA -123.4(5) . . . . ?
C10 C9 C7 C8 -2.8(7) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C21 N13 C27 -3(3) . . . . ?
C25 C26 C21 C22 0.0 . . . . ?
C25 C26 C21 N13 -176(2) . . . . ?
C25 C26 N14 C27 178(2) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C23 C22 C21 N13 175(3) . . . . ?
C22 C21 N13 C27 -179(2) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C26 N14 C27 0(3) . . . . ?
C27 C28 C29 C30 -179(3) . . . . ?
C27 C28 N15 C32 179(3) . . . . ?
C28 C27 N13 C21 177(3) . . . . ?
C28 C27 N14 C26 -176(3) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 N15 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 N15 0.0 . . . . ?
C31 C32 N15 C28 0.0 . . . . ?
N15 C28 C29 C30 0.0 . . . . ?
N13 C27 C28 C29 4(5) . . . . ?
N13 C27 C28 N15 -174(3) . . . . ?
N13 C27 N14 C26 -2(4) . . . . ?
N14 C26 C25 C24 -178(3) . . . . ?
N14 C26 C21 C22 178(2) . . . . ?
N14 C26 C21 N13 2.0(16) . . . . ?
N14 C27 C28 C29 177(2) . . . . ?
N14 C27 C28 N15 -1(4) . . . . ?
N14 C27 N13 C21 3(4) . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C26A C21A N1 C27A 2(3) . . . . ?
C25A C26A C21A C22A 0.0 . . . . ?
C25A C26A C21A N1 -179(2) . . . . ?
C25A C26A N2 C27A -180(2) . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C22A C21A C26A 0.0 . . . . ?
C23A C22A C21A N1 179(3) . . . . ?
C22A C21A N1 C27A -177(3) . . . . ?
C21A C26A C25A C24A 0.0 . . . . ?
C21A C26A N2 C27A 8(3) . . . . ?
C27A C28A C29A C30A -173(3) . . . . ?
C27A C28A N3 C32A 173(3) . . . . ?
N2 C26A C25A C24A -172(2) . . . . ?
N2 C26A C21A C22A 173(2) . . . . ?
N2 C26A C21A N1 -7(2) . . . . ?
N2 C27A N1 C21A 2(4) . . . . ?
N2 C27A C28A C29A 166(3) . . . . ?
N2 C27A C28A N3 -8(5) . . . . ?
N1 C27A N2 C26A -6(4) . . . . ?
N1 C27A C28A C29A -9(5) . . . . ?
N1 C27A C28A N3 177(3) . . . . ?
C28A C27A N2 C26A 178(4) . . . . ?
C28A C27A N1 C21A 178(3) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C28A N3 C32A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A N3 0.0 . . . . ?
C31A C32A N3 C28A 0.0 . . . . ?
N3 C28A C29A C30A 0.0 . . . . ?

_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_aaa_c_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2280674'
loop_
_audit_author_name
_audit_author_address
'Peihua Ma'
;Guizhou University
China
;
_audit_update_record             
;
2023-10-19 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 N24 O12, C12 H6 N3'
_chemical_formula_sum            'C52 H54 N27 O12'
_chemical_formula_weight         1249.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   23.088(6)
_cell_length_b                   11.877(3)
_cell_length_c                   15.998(7)
_cell_angle_alpha                90
_cell_angle_beta                 131.526(6)
_cell_angle_gamma                90
_cell_volume                     3284.4(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6396
_cell_measurement_temperature    290.00
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5061
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1845 before and 0.0995 after correction.
The Ratio of minimum to maximum transmission is 0.6787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5061
_diffrn_reflns_av_R_equivalents  0.1517
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36752
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_temperature      290.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3339
_reflns_number_total             5767
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 1083 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5767
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.1868
_refine_ls_R_factor_gt           0.1215
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3162
_refine_ls_wR_factor_ref         0.3638
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N10-C16 = N12-C20
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: N14(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C15(H15), C16(H16)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C17(H17A,H17B), C18(H18A,H18B),
 C20(H20A,H20B)
5.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C27(H27)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.1457(6) 0.3419(15) 0.3739(10) 0.046(3) Uani 1 1 d . U . . .
H1A H 0.1279 0.4149 0.3740 0.069 Uiso 1 1 calc R U . . .
H1B H 0.1415 0.2903 0.4159 0.069 Uiso 1 1 calc R U . . .
H1C H 0.1146 0.3155 0.2985 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2298(6) 0.3498(12) 0.4268(9) 0.035(2) Uani 1 1 d . U . . .
C3 C 0.3055(9) 0.5022(13) 0.4859(12) 0.043(4) Uani 1 1 d . U . . .
C5 C 0.2926(6) 0.3377(14) 0.5597(8) 0.035(2) Uani 1 1 d . U . . .
C6 C 0.3095(7) 0.1819(10) 0.4930(10) 0.024(3) Uani 1 1 d . U . . .
C7 C 0.3978(8) 0.4909(12) 0.6903(13) 0.043(4) Uani 1 1 d . U . . .
H7A H 0.3876 0.4770 0.7393 0.052 Uiso 1 1 calc R U . . .
H7B H 0.3985 0.5718 0.6826 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4013(9) 0.1955(12) 0.6962(13) 0.048(4) Uani 1 1 d . U . . .
H8A H 0.3915 0.2109 0.7455 0.057 Uiso 1 1 calc R U . . .
H8B H 0.4039 0.1144 0.6919 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5288(9) 0.5071(14) 0.7604(13) 0.045(4) Uani 1 1 d . U . . .
C10 C 0.5040(6) 0.3431(15) 0.8082(9) 0.047(3) Uani 1 1 d . U . . .
H10 H 0.4975 0.3429 0.8629 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5900(6) 0.3439(17) 0.8659(9) 0.044(3) Uani 1 1 d . U . . .
H11 H 0.6240 0.3440 0.9475 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5336(8) 0.1805(13) 0.7590(13) 0.042(4) Uani 1 1 d . U . . .
C13 C 0.6736(11) 0.4977(18) 0.8766(16) 0.064(5) Uani 1 1 d . U . . .
H13A H 0.6665 0.5774 0.8590 0.077 Uiso 1 1 calc R U . . .
H13B H 0.7088 0.4899 0.9571 0.077 Uiso 1 1 calc R U . . .
C14 C 0.7180(10) 0.5082(17) 0.7768(14) 0.056(4) Uani 1 1 d . U . . .
C15 C 0.7516(7) 0.3460(18) 0.8786(10) 0.052(3) Uani 1 1 d . U . . .
H15 H 0.7902 0.3489 0.9603 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7914(6) 0.3474(14) 0.8300(9) 0.047(3) Uani 1 1 d D U . . .
H16 H 0.8480 0.3478 0.8879 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7925(10) 0.4902(13) 0.7104(14) 0.052(4) Uani 1 1 d . U . . .
H17A H 0.7886 0.5717 0.7080 0.062 Uiso 1 1 calc R U . . .
H17B H 0.8468 0.4708 0.7570 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2076(8) 0.2002(12) 0.2819(13) 0.039(3) Uani 1 1 d . U . . .
H18A H 0.2092 0.1186 0.2836 0.047 Uiso 1 1 calc R U . . .
H18B H 0.1538 0.2230 0.2322 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2821(8) 0.1800(13) 0.2252(14) 0.047(4) Uani 1 1 d . U . . .
C20 C 0.3293(8) 0.1942(13) 0.1231(13) 0.044(4) Uani 1 1 d D U . . .
H20A H 0.3352 0.1136 0.1364 0.052 Uiso 1 1 calc R U . . .
H20B H 0.2960 0.2054 0.0431 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2611(6) 0.3550(12) 0.6177(9) 0.034(2) Uani 1 1 d . U . . .
H23A H 0.2324 0.2895 0.6070 0.051 Uiso 1 1 calc R U . . .
H23B H 0.2278 0.4196 0.5865 0.051 Uiso 1 1 calc R U . . .
H23C H 0.3034 0.3666 0.6961 0.051 Uiso 1 1 calc R U . . .
N1 N 0.2483(6) 0.4487(8) 0.3996(9) 0.033(3) Uani 1 1 d . U . . .
N2 N 0.3385(7) 0.4452(9) 0.5867(10) 0.039(3) Uani 1 1 d . U . . .
N3 N 0.2482(7) 0.2436(11) 0.3975(11) 0.046(3) Uani 1 1 d . U . . .
N4 N 0.3358(6) 0.2393(9) 0.5834(10) 0.038(3) Uani 1 1 d . U . . .
N5 N 0.4728(6) 0.4458(9) 0.7413(11) 0.044(3) Uani 1 1 d . U . . .
N6 N 0.5971(6) 0.4452(10) 0.8250(10) 0.041(3) Uani 1 1 d . U . . .
N7 N 0.4747(7) 0.2432(11) 0.7438(10) 0.043(3) Uani 1 1 d . U . . .
N8 N 0.5969(8) 0.2405(11) 0.8247(12) 0.052(3) Uani 1 1 d . U . . .
N9 N 0.7064(7) 0.4443(12) 0.8351(10) 0.050(3) Uani 1 1 d . U . . .
N10 N 0.7618(7) 0.4431(11) 0.7620(11) 0.052(3) Uani 1 1 d D U . . .
N11 N 0.2405(7) 0.2393(10) 0.2394(11) 0.047(3) Uani 1 1 d . U . . .
N12 N 0.2902(7) 0.2399(11) 0.1592(11) 0.052(3) Uani 1 1 d D U . . .
O1 O 0.3314(5) 0.0900(7) 0.4876(7) 0.040(2) Uani 1 1 d . U . . .
O2 O 0.5254(6) 0.0843(8) 0.7226(10) 0.054(3) Uani 1 1 d . U . . .
O3 O 0.3340(6) 0.5931(9) 0.4924(8) 0.056(3) Uani 1 1 d . U . . .
O4 O 0.5231(7) 0.6004(10) 0.7271(11) 0.069(3) Uani 1 1 d . U . . .
O5 O 0.6980(7) 0.6033(11) 0.7448(10) 0.067(3) Uani 1 1 d . U . . .
O6 O 0.3089(6) 0.0847(7) 0.2621(9) 0.057(3) Uani 1 1 d . U . . .
C21 C 0.4636(7) 0.2426(13) 0.4868(11) 0.038(3) Uani 1 1 d . U . . .
H21 H 0.4391 0.1744 0.4741 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4315(7) 0.3347(15) 0.4804(12) 0.054(3) Uani 1 1 d . U . . .
H22 H 0.3860 0.3334 0.4677 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4683(8) 0.4406(13) 0.4936(11) 0.038(3) Uani 1 1 d . U . . .
C25 C 0.5000 0.6185(16) 0.5000 0.049(5) Uani 1 2 d S TU P . .
C26 C 0.5000 0.743(3) 0.5000 0.107(10) Uani 1 2 d S TU P . .
C27 C 0.5552(12) 0.7838(17) 0.5051(16) 0.074(5) Uani 1 1 d . U . . .
H27 H 0.5823 0.7422 0.4913 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5691(12) 0.9107(18) 0.537(2) 0.081(6) Uani 1 1 d . U . . .
N13 N 0.4469(6) 0.5518(9) 0.4846(8) 0.045(3) Uani 1 1 d . U . . .
N14 N 0.5318(14) 0.9536(18) 0.580(2) 0.057(6) Uani 0.5 1 d . U P . .


_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 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.524(14) . ?
C2 C5 1.599(15) . ?
C2 N1 1.414(16) . ?
C2 N3 1.501(18) . ?
C3 N1 1.279(17) . ?
C3 N2 1.418(18) . ?
C3 O3 1.232(17) . ?
C5 C23 1.524(13) . ?
C5 N2 1.528(19) . ?
C5 N4 1.415(18) . ?
C6 N3 1.416(17) . ?
C6 N4 1.328(16) . ?
C6 O1 1.230(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.381(18) . ?
C7 N5 1.443(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N4 1.482(18) . ?
C8 N7 1.435(18) . ?
C9 N5 1.33(2) . ?
C9 N6 1.392(18) . ?
C9 O4 1.198(19) . ?
C10 H10 0.9800 . ?
C10 C11 1.538(15) . ?
C10 N5 1.46(2) . ?
C10 N7 1.42(2) . ?
C11 H11 0.9800 . ?
C11 N6 1.43(2) . ?
C11 N8 1.45(2) . ?
C12 N7 1.422(17) . ?
C12 N8 1.31(2) . ?
C12 O2 1.239(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N6 1.50(2) . ?
C13 N9 1.44(2) . ?
C14 N9 1.36(2) . ?
C14 N10 1.41(2) . ?
C14 O5 1.20(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.548(15) . ?
C15 N9 1.40(2) . ?
C15 N12 1.45(2) 2_656 ?
C16 H16 0.9800 . ?
C16 N10 1.399(17) . ?
C16 N11 1.530(18) 2_656 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N1 1.424(19) 2_656 ?
C17 N10 1.51(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N3 1.506(19) . ?
C18 N11 1.392(18) . ?
C19 N11 1.327(19) . ?
C19 N12 1.38(2) . ?
C19 O6 1.235(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 N8 1.421(18) 2_656 ?
C20 N12 1.461(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N1 C17 1.424(19) 2_656 ?
N8 C20 1.421(18) 2_656 ?
N11 C16 1.530(18) 2_656 ?
N12 C15 1.45(2) 2_656 ?
C21 C21 1.44(3) 2_656 ?
C21 H21 0.9300 . ?
C21 C22 1.29(2) . ?
C22 H22 0.9300 . ?
C22 C24 1.45(2) . ?
C24 C24 1.34(3) 2_656 ?
C24 N13 1.384(19) . ?
C25 C26 1.48(4) . ?
C25 N13 1.339(15) . ?
C25 N13 1.339(15) 2_656 ?
C26 C27 1.31(2) 2_656 ?
C26 C27 1.31(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.56(2) . ?
C28 N14 1.85(3) 2_656 ?
C28 N14 1.50(3) . ?
N14 C28 1.85(3) 2_656 ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C5 115.5(8) . . ?
N1 C2 C1 114.5(11) . . ?
N1 C2 C5 107.0(10) . . ?
N1 C2 N3 113.4(7) . . ?
N3 C2 C1 107.2(10) . . ?
N3 C2 C5 98.3(10) . . ?
N1 C3 N2 112.5(13) . . ?
O3 C3 N1 129.6(14) . . ?
O3 C3 N2 117.9(13) . . ?
C23 C5 C2 114.9(8) . . ?
C23 C5 N2 103.7(11) . . ?
N2 C5 C2 98.5(10) . . ?
N4 C5 C2 106.7(10) . . ?
N4 C5 C23 118.9(11) . . ?
N4 C5 N2 112.4(8) . . ?
N4 C6 N3 108.5(11) . . ?
O1 C6 N3 123.2(12) . . ?
O1 C6 N4 128.3(12) . . ?
H7A C7 H7B 107.7 . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
N2 C7 N5 113.3(11) . . ?
N5 C7 H7A 108.9 . . ?
N5 C7 H7B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N4 C8 H8A 108.8 . . ?
N4 C8 H8B 108.8 . . ?
N7 C8 H8A 108.8 . . ?
N7 C8 H8B 108.8 . . ?
N7 C8 N4 113.6(12) . . ?
N5 C9 N6 109.3(14) . . ?
O4 C9 N5 126.9(15) . . ?
O4 C9 N6 123.7(15) . . ?
C11 C10 H10 111.4 . . ?
N5 C10 H10 111.4 . . ?
N5 C10 C11 104.3(13) . . ?
N7 C10 H10 111.4 . . ?
N7 C10 C11 104.2(11) . . ?
N7 C10 N5 113.6(9) . . ?
C10 C11 H11 112.0 . . ?
N6 C11 C10 103.0(12) . . ?
N6 C11 H11 112.0 . . ?
N6 C11 N8 115.1(8) . . ?
N8 C11 C10 102.1(12) . . ?
N8 C11 H11 112.0 . . ?
N8 C12 N7 106.6(14) . . ?
O2 C12 N7 124.8(14) . . ?
O2 C12 N8 128.4(12) . . ?
H13A C13 H13B 108.1 . . ?
N6 C13 H13A 109.6 . . ?
N6 C13 H13B 109.6 . . ?
N9 C13 H13A 109.6 . . ?
N9 C13 H13B 109.6 . . ?
N9 C13 N6 110.4(13) . . ?
N9 C14 N10 107.3(16) . . ?
O5 C14 N9 128.6(17) . . ?
O5 C14 N10 124.1(16) . . ?
C16 C15 H15 110.6 . . ?
N9 C15 H15 110.6 . . ?
N9 C15 C16 103.6(12) . . ?
N9 C15 N12 116.4(10) . 2_656 ?
N12 C15 H15 110.6 2_656 . ?
N12 C15 C16 104.6(13) 2_656 . ?
C15 C16 H16 112.9 . . ?
N10 C16 C15 104.7(11) . . ?
N10 C16 H16 112.9 . . ?
N10 C16 N11 111.5(9) . 2_656 ?
N11 C16 C15 101.2(12) 2_656 . ?
N11 C16 H16 112.9 2_656 . ?
H17A C17 H17B 107.9 . . ?
N1 C17 H17A 109.1 2_656 . ?
N1 C17 H17B 109.1 2_656 . ?
N1 C17 N10 112.4(12) 2_656 . ?
N10 C17 H17A 109.1 . . ?
N10 C17 H17B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N3 C18 H18A 109.0 . . ?
N3 C18 H18B 109.0 . . ?
N11 C18 H18A 109.0 . . ?
N11 C18 H18B 109.0 . . ?
N11 C18 N3 112.9(11) . . ?
N11 C19 N12 109.6(13) . . ?
O6 C19 N11 126.4(15) . . ?
O6 C19 N12 124.0(14) . . ?
H20A C20 H20B 107.4 . . ?
N8 C20 H20A 108.3 2_656 . ?
N8 C20 H20B 108.3 2_656 . ?
N8 C20 N12 116.0(12) 2_656 . ?
N12 C20 H20A 108.3 . . ?
N12 C20 H20B 108.3 . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 N1 C17 125.4(11) . 2_656 ?
C3 N1 C2 112.7(11) . . ?
C3 N1 C17 121.8(12) . 2_656 ?
C3 N2 C5 109.2(10) . . ?
C7 N2 C3 122.4(12) . . ?
C7 N2 C5 128.2(11) . . ?
C2 N3 C18 126.6(11) . . ?
C6 N3 C2 112.7(10) . . ?
C6 N3 C18 120.7(12) . . ?
C5 N4 C8 125.9(11) . . ?
C6 N4 C5 113.6(10) . . ?
C6 N4 C8 120.4(11) . . ?
C7 N5 C10 123.2(12) . . ?
C9 N5 C7 123.1(13) . . ?
C9 N5 C10 111.0(12) . . ?
C9 N6 C11 111.5(11) . . ?
C9 N6 C13 122.0(15) . . ?
C11 N6 C13 123.2(13) . . ?
C10 N7 C8 122.9(11) . . ?
C10 N7 C12 111.9(11) . . ?
C12 N7 C8 122.9(13) . . ?
C12 N8 C11 115.2(12) . . ?
C12 N8 C20 121.8(13) . 2_656 ?
C20 N8 C11 120.7(12) 2_656 . ?
C14 N9 C13 118.1(16) . . ?
C14 N9 C15 112.6(12) . . ?
C15 N9 C13 125.6(14) . . ?
C14 N10 C17 122.5(14) . . ?
C16 N10 C14 110.4(12) . . ?
C16 N10 C17 124.3(12) . . ?
C18 N11 C16 118.6(12) . 2_656 ?
C19 N11 C16 112.1(12) . 2_656 ?
C19 N11 C18 126.7(13) . . ?
C15 N12 C20 124.9(12) 2_656 . ?
C19 N12 C15 112.1(11) . 2_656 ?
C19 N12 C20 122.7(13) . . ?
C21 C21 H21 119.2 2_656 . ?
C22 C21 C21 121.6(8) . 2_656 ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C24 118.3(10) . . ?
C24 C22 H22 120.8 . . ?
C24 C24 C22 119.8(8) 2_656 . ?
C24 C24 N13 107.2(7) 2_656 . ?
N13 C24 C22 132.7(12) . . ?
N13 C25 C26 126.3(8) . . ?
N13 C25 C26 126.3(8) 2_656 . ?
N13 C25 N13 107.4(16) . 2_656 ?
C27 C26 C25 111.4(18) . . ?
C27 C26 C25 111.4(18) 2_656 . ?
C27 C26 C27 137(4) 2_656 . ?
C26 C27 H27 124.6 . . ?
C26 C27 C28 111(2) . . ?
C28 C27 H27 124.6 . . ?
C27 C28 N14 95.0(16) . 2_656 ?
N14 C28 C27 115.1(19) . . ?
N14 C28 N14 69.5(18) . 2_656 ?
C25 N13 C24 109.0(12) . . ?
C28 N14 C28 99.4(17) . 2_656 ?

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 C5 C23 -17.4(19) . . . . ?
C1 C2 C5 N2 -126.9(12) . . . . ?
C1 C2 C5 N4 116.6(12) . . . . ?
C1 C2 N1 C3 126.0(12) . . . . ?
C1 C2 N1 C17 -51.5(16) . . . 2_656 ?
C1 C2 N3 C6 -120.5(11) . . . . ?
C1 C2 N3 C18 58.2(15) . . . . ?
C2 C5 N2 C3 -0.2(13) . . . . ?
C2 C5 N2 C7 173.4(12) . . . . ?
C2 C5 N4 C6 -4.9(13) . . . . ?
C2 C5 N4 C8 178.9(11) . . . . ?
C5 C2 N1 C3 -3.3(14) . . . . ?
C5 C2 N1 C17 179.2(12) . . . 2_656 ?
C5 C2 N3 C6 -0.5(12) . . . . ?
C5 C2 N3 C18 178.2(10) . . . . ?
C10 C11 N6 C9 5.6(14) . . . . ?
C10 C11 N6 C13 165.4(12) . . . . ?
C10 C11 N8 C12 -2.0(16) . . . . ?
C10 C11 N8 C20 -165.1(12) . . . 2_656 ?
C11 C10 N5 C7 -167.3(11) . . . . ?
C11 C10 N5 C9 -5.5(14) . . . . ?
C11 C10 N7 C8 165.4(12) . . . . ?
C11 C10 N7 C12 2.4(15) . . . . ?
C15 C16 N10 C14 8.7(16) . . . . ?
C15 C16 N10 C17 170.2(13) . . . . ?
C16 C15 N9 C13 -163.0(14) . . . . ?
C16 C15 N9 C14 -5.3(16) . . . . ?
C23 C5 N2 C3 -118.5(11) . . . . ?
C23 C5 N2 C7 55.1(15) . . . . ?
C23 C5 N4 C6 126.9(11) . . . . ?
C23 C5 N4 C8 -49.3(17) . . . . ?
N1 C2 C5 C23 111.4(12) . . . . ?
N1 C2 C5 N2 1.9(11) . . . . ?
N1 C2 C5 N4 -114.7(11) . . . . ?
N1 C2 N3 C6 112.1(11) . . . . ?
N1 C2 N3 C18 -69.2(13) . . . . ?
N1 C3 N2 C5 -1.8(16) . . . . ?
N1 C3 N2 C7 -175.9(12) . . . . ?
N1 C17 N10 C14 -107.2(16) 2_656 . . . ?
N1 C17 N10 C16 93.5(17) 2_656 . . . ?
N2 C3 N1 C2 3.3(17) . . . . ?
N2 C3 N1 C17 -179.1(12) . . . 2_656 ?
N2 C5 N4 C6 -111.8(11) . . . . ?
N2 C5 N4 C8 72.0(13) . . . . ?
N2 C7 N5 C9 114.1(15) . . . . ?
N2 C7 N5 C10 -86.3(17) . . . . ?
N3 C2 C5 C23 -131.0(12) . . . . ?
N3 C2 C5 N2 119.5(9) . . . . ?
N3 C2 C5 N4 3.0(11) . . . . ?
N3 C2 N1 C3 -110.5(12) . . . . ?
N3 C2 N1 C17 71.9(14) . . . 2_656 ?
N3 C6 N4 C5 4.6(14) . . . . ?
N3 C6 N4 C8 -179.0(11) . . . . ?
N3 C18 N11 C16 -91.9(16) . . . 2_656 ?
N3 C18 N11 C19 108.0(17) . . . . ?
N4 C5 N2 C3 111.9(12) . . . . ?
N4 C5 N2 C7 -74.5(14) . . . . ?
N4 C6 N3 C2 -2.4(13) . . . . ?
N4 C6 N3 C18 178.8(10) . . . . ?
N4 C8 N7 C10 88.8(16) . . . . ?
N4 C8 N7 C12 -110.0(15) . . . . ?
N5 C7 N2 C3 -100.8(16) . . . . ?
N5 C7 N2 C5 86.3(17) . . . . ?
N5 C9 N6 C11 -9.5(16) . . . . ?
N5 C9 N6 C13 -169.6(13) . . . . ?
N5 C10 C11 N6 -0.2(13) . . . . ?
N5 C10 C11 N8 -119.8(12) . . . . ?
N5 C10 N7 C8 -81.7(15) . . . . ?
N5 C10 N7 C12 115.3(12) . . . . ?
N6 C9 N5 C7 171.0(13) . . . . ?
N6 C9 N5 C10 9.2(16) . . . . ?
N6 C11 N8 C12 -112.7(14) . . . . ?
N6 C11 N8 C20 84.3(15) . . . 2_656 ?
N6 C13 N9 C14 117.8(17) . . . . ?
N6 C13 N9 C15 -85.6(19) . . . . ?
N7 C8 N4 C5 -86.6(15) . . . . ?
N7 C8 N4 C6 97.5(14) . . . . ?
N7 C10 C11 N6 119.3(13) . . . . ?
N7 C10 C11 N8 -0.3(14) . . . . ?
N7 C10 N5 C7 79.9(14) . . . . ?
N7 C10 N5 C9 -118.4(13) . . . . ?
N7 C12 N8 C11 3.5(17) . . . . ?
N7 C12 N8 C20 166.3(13) . . . 2_656 ?
N8 C11 N6 C9 115.7(13) . . . . ?
N8 C11 N6 C13 -84.4(14) . . . . ?
N8 C12 N7 C8 -166.7(13) . . . . ?
N8 C12 N7 C10 -3.7(16) . . . . ?
N8 C20 N12 C15 79.3(19) 2_656 . . 2_656 ?
N8 C20 N12 C19 -107.6(17) 2_656 . . . ?
N9 C13 N6 C9 -119.2(17) . . . . ?
N9 C13 N6 C11 83.0(18) . . . . ?
N9 C14 N10 C16 -12.2(18) . . . . ?
N9 C14 N10 C17 -174.0(13) . . . . ?
N9 C15 C16 N10 -2.3(14) . . . . ?
N9 C15 C16 N11 -118.2(12) . . . 2_656 ?
N10 C14 N9 C13 170.3(14) . . . . ?
N10 C14 N9 C15 10.7(18) . . . . ?
N11 C16 N10 C14 117.3(13) 2_656 . . . ?
N11 C16 N10 C17 -81.2(15) 2_656 . . . ?
N11 C18 N3 C2 89.8(15) . . . . ?
N11 C18 N3 C6 -91.5(15) . . . . ?
N11 C19 N12 C15 -2.5(19) . . . 2_656 ?
N11 C19 N12 C20 -176.4(13) . . . . ?
N12 C15 C16 N10 120.2(13) 2_656 . . . ?
N12 C15 C16 N11 4.3(13) 2_656 . . 2_656 ?
N12 C15 N9 C13 82.8(17) 2_656 . . . ?
N12 C15 N9 C14 -119.5(14) 2_656 . . . ?
N12 C19 N11 C16 5.6(17) . . . 2_656 ?
N12 C19 N11 C18 166.9(13) . . . . ?
O1 C6 N3 C2 176.7(10) . . . . ?
O1 C6 N3 C18 -2.1(18) . . . . ?
O1 C6 N4 C5 -174.4(12) . . . . ?
O1 C6 N4 C8 2.0(19) . . . . ?
O2 C12 N7 C8 8(2) . . . . ?
O2 C12 N7 C10 171.4(14) . . . . ?
O2 C12 N8 C11 -171.3(14) . . . . ?
O2 C12 N8 C20 -8(2) . . . 2_656 ?
O3 C3 N1 C2 -176.1(15) . . . . ?
O3 C3 N1 C17 2(3) . . . 2_656 ?
O3 C3 N2 C5 177.6(12) . . . . ?
O3 C3 N2 C7 4(2) . . . . ?
O4 C9 N5 C7 -10(2) . . . . ?
O4 C9 N5 C10 -172.0(15) . . . . ?
O4 C9 N6 C11 171.7(14) . . . . ?
O4 C9 N6 C13 12(2) . . . . ?
O5 C14 N9 C13 -8(3) . . . . ?
O5 C14 N9 C15 -167.3(18) . . . . ?
O5 C14 N10 C16 166.0(17) . . . . ?
O5 C14 N10 C17 4(3) . . . . ?
O6 C19 N11 C16 -172.8(13) . . . 2_656 ?
O6 C19 N11 C18 -12(3) . . . . ?
O6 C19 N12 C15 176.0(14) . . . 2_656 ?
O6 C19 N12 C20 2(2) . . . . ?
C21 C21 C22 C24 4(2) 2_656 . . . ?
C21 C22 C24 C24 3(2) . . . 2_656 ?
C21 C22 C24 N13 175.4(17) . . . . ?
C22 C24 N13 C25 -177.3(13) . . . . ?
C24 C24 N13 C25 -4.4(18) 2_656 . . . ?
C25 C26 C27 C28 -164.7(13) . . . . ?
C26 C25 N13 C24 -178.4(7) . . . . ?
C26 C27 C28 N14 -56.6(18) . . . 2_656 ?
C26 C27 C28 N14 13(3) . . . . ?
C27 C26 C27 C28 15.3(13) 2_656 . . . ?
C27 C28 N14 C28 -55(2) . . . 2_656 ?
N13 C25 C26 C27 7.0(10) . . . 2_656 ?
N13 C25 C26 C27 -173.0(10) 2_656 . . 2_656 ?
N13 C25 C26 C27 -173.0(10) . . . . ?
N13 C25 C26 C27 7.0(10) 2_656 . . . ?
N13 C25 N13 C24 1.6(7) 2_656 . . . ?
N14 C28 N14 C28 31.2(16) 2_656 . . 2_656 ?

_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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2278652'
loop_
_audit_author_name
_audit_author_address
'Peihua Ma'
;Guizhou University
China
;
_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(Cl4 Zn), 2(C40 H44 N24 O12), 2(C13 H10 N2)'
_chemical_formula_sum            'C106 H108 Cl12 N52 O24 Zn3'
_chemical_formula_weight         3115.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5914(10)
_cell_length_b                   17.2592(12)
_cell_length_c                   33.599(2)
_cell_angle_alpha                82.721(2)
_cell_angle_beta                 79.158(2)
_cell_angle_gamma                72.244(2)
_cell_volume                     7351.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4773
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.6401.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3188
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            73865
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14978
_reflns_number_total             25601
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1751
_refine_ls_number_reflns         25601
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1082
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1628P)²+24.5446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3069
_refine_ls_wR_factor_ref         0.3315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Zn0A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Zn0A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Zn2) \\sim Ueq, Uanis(Zn0A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: Zn02(0.5) Zn1(0.5) Zn0A(0.5) Zn2(0.5)
5.a Riding coordinates:
 C71(H71A,H71B,H71C)
5.b Ternary CH refined with riding coordinates:
 C76(H76), C77(H77), C16(H16), C36(H36), C83(H83), C10(H10), C11(H11),
 C82(H82), C37(H37), C96(H96), C31(H31), C17(H17), C30(H30), C103(H103),
 C97(H97), C102(H102)
5.c Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C74(H74A,H74B), C8(H8A,H8B), C80(H80A,H80B), C14(H14A,H14B),
 C7(H7A,H7B), C33(H33A,H33B), C79(H79A,H79B), C73(H73A,H73B), C39(H39A,H39B),
 C93(H93A,H93B), C13(H13A,H13B), C04D(H04A,H04B), C19(H19A,H19B), C28(H28A,
 H28B), C20(H20A,H20B), C99(H99A,H99B), C34(H34A,H34B), C40(H40A,H40B),
 C106(H10A,H10B), C27(H27A,H27B), C105(H10C,H10D), C94(H94A,H94B), C100(H10E,
 H10F)
5.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C58(H58), C59(H59), C54(H54), C55(H55), N3(H3), C45(H45), C04P(H04P),
 C41(H41), C42(H42), C51(H51), C52(H52), C48(H48), C49(H49), C50(H50), C66(H66),
  C62(H62), C63(H63), C64(H64), C65(H65)
5.e Fitted hexagon refined as free rotating group:
 C56(C57,C58,C59,C54,C55), C45(C04P,C41,C42,C43,C44), C51(C52,C53,C48,C49,C50),
  C66(C61,C62,C63,C64,C65)
5.f Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C5(H5A,H5B,H5C), C24(H24A,H24B,H24C), C88(H88A,H88B,
 H88C), C91(H91A,H91B,H91C), C4(H4A,H4B,H4C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Zn01 Zn 0.94013(9) 0.66280(7) 0.14824(4) 0.0721(3) Uani 1 1 d . . . . .
Zn02 Zn 0.4789(2) -0.1796(2) 0.10775(12) 0.0404(7) Uani 0.5 1 d . . P A 1
Cl07 Cl 0.9717(3) 0.59462(19) 0.09244(8) 0.0923(9) Uani 1 1 d . . . . .
Cl08 Cl 0.9866(3) 0.77639(16) 0.13997(10) 0.1026(10) Uani 1 1 d . . . . .
Cl09 Cl 0.5153(3) -0.11856(19) 0.04375(8) 0.1001(10) Uani 1 1 d . . . . .
Cl0A Cl 1.0080(3) 0.3880(2) 0.39685(9) 0.1099(11) Uani 1 1 d . . . . .
Cl0B Cl 1.0098(3) 0.5785(2) 0.20019(10) 0.1074(10) Uani 1 1 d . . . . .
Cl0D Cl 0.8049(3) 0.3256(2) 0.36205(8) 0.1002(9) Uani 1 1 d . . . . .
Cl0E Cl 0.3065(3) -0.1668(3) 0.11697(8) 0.1135(12) Uani 1 1 d . . . . .
Cl0F Cl 1.0298(3) 0.3521(3) 0.28748(9) 0.1258(14) Uani 1 1 d . . . . .
Cl0G Cl 0.5129(4) -0.1210(3) 0.15650(10) 0.1365(17) Uani 1 1 d . . . . .
Cl0H Cl 0.5594(4) -0.31305(19) 0.10422(13) 0.1485(18) Uani 1 1 d . . . . .
Cl0I Cl 1.0504(4) 0.17762(19) 0.36470(12) 0.1325(15) Uani 1 1 d . . . . .
O1 O 0.5101(4) 0.3878(3) 0.03826(14) 0.0491(13) Uani 1 1 d . . . . .
O4 O 0.9873(4) 0.0896(3) 0.02008(15) 0.0469(12) Uani 1 1 d . . . . .
Cl00 Cl 0.7689(4) 0.6918(4) 0.16816(17) 0.1636(18) Uani 1 1 d . . . . .
O18 O 0.4843(4) 0.5861(3) 0.47082(16) 0.0528(13) Uani 1 1 d . . . . .
O2 O 0.9775(4) 0.2787(3) 0.00007(16) 0.0514(13) Uani 1 1 d . . . . .
O6 O 0.9998(4) -0.0144(3) 0.12808(16) 0.0526(13) Uani 1 1 d . . . . .
O11 O 0.5185(4) 0.4777(3) 0.12074(16) 0.0550(14) Uani 1 1 d . . . . .
O19 O 0.0052(4) 0.8789(3) 0.47901(16) 0.0512(13) Uani 1 1 d . . . . .
O13 O 0.0426(4) 0.6817(3) 0.28853(17) 0.0574(15) Uani 1 1 d . . . . .
O16 O 0.5031(4) 0.4863(4) 0.37187(17) 0.0558(14) Uani 1 1 d . . . . .
O3 O 0.5041(4) 0.1965(4) 0.06029(18) 0.0586(14) Uani 1 1 d . . . . .
O15 O 0.0224(4) 0.5936(4) 0.39247(17) 0.0579(14) Uani 1 1 d . . . . .
O9 O 0.5382(4) 0.3697(3) 0.22806(17) 0.0589(15) Uani 1 1 d . . . . .
O00Z O 0.0366(5) 0.8667(4) 0.28233(17) 0.0612(15) Uani 1 1 d . . . . .
O7 O 0.5461(4) 0.1789(4) 0.24891(15) 0.0590(15) Uani 1 1 d . . . . .
O17 O 0.0051(5) 0.6872(4) 0.48575(18) 0.0632(15) Uani 1 1 d . . . . .
O14 O 0.5143(4) 0.5708(4) 0.27193(17) 0.0617(15) Uani 1 1 d . . . . .
O8 O 1.0161(4) 0.0643(4) 0.21166(17) 0.0581(14) Uani 1 1 d . . . . .
O10 O 1.0150(4) 0.2515(4) 0.18483(19) 0.0618(15) Uani 1 1 d . . . . .
O21 O 0.0130(4) 0.9693(3) 0.37912(18) 0.0595(15) Uani 1 1 d . . . . .
O12 O 1.0027(4) 0.3625(4) 0.0783(2) 0.0639(16) Uani 1 1 d . . . . .
N42 N 0.3404(5) 0.5397(4) 0.47659(17) 0.0455(15) Uani 1 1 d . . . . .
O20 O 0.4749(4) 0.7693(4) 0.46314(18) 0.0609(15) Uani 1 1 d . . . . .
N23 N 0.8512(4) -0.0243(4) 0.10788(18) 0.0425(14) Uani 1 1 d . . . . .
N39 N 0.1620(4) 0.5144(4) 0.42339(18) 0.0422(14) Uani 1 1 d . . . . .
O5 O 0.5187(4) 0.0897(4) 0.16754(19) 0.0639(15) Uani 1 1 d . . . . .
N41 N 0.3512(5) 0.4767(4) 0.41477(18) 0.0471(15) Uani 1 1 d . . . . .
N24 N 0.8587(5) -0.0341(4) 0.17376(18) 0.0469(15) Uani 1 1 d . . . . .
N22 N 0.8397(5) 0.0437(4) 0.04023(17) 0.0437(14) Uani 1 1 d . . . . .
N30 N 0.8556(4) 0.4510(4) 0.0565(2) 0.0510(16) Uani 1 1 d . . . . .
N38 N 0.3626(5) 0.4675(4) 0.34953(18) 0.0447(14) Uani 1 1 d . . . . .
N17 N 0.6637(4) 0.4895(4) 0.07364(19) 0.0433(14) Uani 1 1 d . . . . .
N32 N 0.8306(4) 0.2833(4) -0.02714(17) 0.0435(15) Uani 1 1 d . . . . .
N18 N 0.6467(4) 0.4403(4) 0.01226(18) 0.0457(15) Uani 1 1 d . . . . .
N46 N 0.3281(4) 0.7802(4) 0.51165(18) 0.0453(15) Uani 1 1 d . . . . .
N37 N 0.1730(5) 0.5133(4) 0.35715(18) 0.0463(15) Uani 1 1 d . . . . .
N43 N 0.1446(5) 0.6834(4) 0.51675(19) 0.0518(16) Uani 1 1 d . . . . .
N31 N 0.8374(4) 0.3940(4) -0.00250(18) 0.0458(15) Uani 1 1 d . . . . .
N11 N 0.6703(5) 0.0062(4) 0.18977(19) 0.0505(16) Uani 1 1 d . . . . .
N10 N 0.6604(5) 0.0192(4) 0.1234(2) 0.0470(15) Uani 1 1 d . . . . .
N16 N 0.6724(5) 0.4809(4) 0.13973(18) 0.0449(15) Uani 1 1 d . . . . .
N15 N 0.6841(5) 0.4148(4) 0.2076(2) 0.0511(16) Uani 1 1 d . . . . .
N47 N 0.1440(4) 0.9314(4) 0.4741(2) 0.0505(16) Uani 1 1 d . . . . .
N36 N 0.3747(5) 0.5194(4) 0.27882(18) 0.0468(16) Uani 1 1 d . . . . .
N8 N 0.6466(5) 0.1872(4) 0.00945(19) 0.0491(15) Uani 1 1 d . . . . .
N13 N 0.6921(5) 0.1748(4) 0.27520(18) 0.0485(16) Uani 1 1 d . . . . .
N33 N 0.1912(5) 0.6716(4) 0.24179(18) 0.0511(17) Uani 1 1 d . . . . .
N21 N 0.8366(5) 0.1414(4) -0.00914(19) 0.0489(15) Uani 1 1 d . . . . .
N35 N 0.3819(5) 0.6252(4) 0.23438(19) 0.0529(17) Uani 1 1 d . . . . .
N45 N 0.1364(5) 0.8252(4) 0.51705(19) 0.0483(15) Uani 1 1 d . . . . .
N44 N 0.3337(5) 0.6383(4) 0.51524(18) 0.0515(16) Uani 1 1 d . . . . .
N12 N 0.6842(5) 0.0628(4) 0.25052(18) 0.0522(17) Uani 1 1 d . . . . .
N29 N 0.8643(4) 0.4325(4) 0.1226(2) 0.0469(15) Uani 1 1 d . . . . .
N26 N 0.8828(5) 0.1275(4) 0.26113(19) 0.0543(17) Uani 1 1 d . . . . .
N40 N 0.1487(5) 0.5747(4) 0.48614(19) 0.0516(16) Uani 1 1 d . . . . .
N25 N 0.8751(5) 0.0163(4) 0.23599(18) 0.0511(17) Uani 1 1 d . . . . .
N7 N 0.6421(5) 0.3288(4) -0.01234(17) 0.0491(16) Uani 1 1 d . . . . .
N34 N 0.1820(5) 0.5647(4) 0.28578(18) 0.0486(16) Uani 1 1 d . . . . .
N51 N 0.1664(5) 0.9755(4) 0.3369(2) 0.0528(16) Uani 1 1 d . . . . .
O24 O 0.5143(5) 0.7586(4) 0.2676(2) 0.0764(18) Uani 1 1 d . . . . .
N48 N 0.3340(5) 0.8851(4) 0.4663(2) 0.0566(17) Uani 1 1 d . . . . .
N49 N 0.1550(5) 0.9816(4) 0.4030(2) 0.0530(16) Uani 1 1 d . . . . .
N9 N 0.6496(5) 0.0827(4) 0.0547(2) 0.0511(16) Uani 1 1 d . . . . .
N27 N 0.8776(5) 0.2675(4) 0.2377(2) 0.0553(17) Uani 1 1 d . . . . .
N14 N 0.6901(6) 0.3167(4) 0.2563(2) 0.0574(18) Uani 1 1 d . . . . .
N52 N 0.3567(5) 0.9329(5) 0.3299(2) 0.0629(19) Uani 1 1 d . . . . .
O22 O 0.4938(5) 0.8498(4) 0.3605(2) 0.084(2) Uani 1 1 d . . . . .
N28 N 0.8749(5) 0.3691(4) 0.1905(2) 0.0545(17) Uani 1 1 d . . . . .
C84 C 0.3938(6) 0.5876(5) 0.4855(2) 0.048(2) Uani 1 1 d . . . . .
N53 N 0.1786(6) 0.9136(4) 0.2754(2) 0.0602(18) Uani 1 1 d . . . . .
C1 C 0.5918(6) 0.3858(5) 0.0153(2) 0.0451(18) Uani 1 1 d . . . . .
N2 N 0.5634(5) 0.2986(4) 0.11021(19) 0.0554(17) Uani 1 1 d . . . . .
H2 H 0.537267 0.324007 0.089159 0.067 Uiso 1 1 calc R U . . .
C18 C 0.9118(6) -0.0230(4) 0.1355(2) 0.0434(18) Uani 1 1 d . . . . .
N56 N 0.3751(5) 0.7683(5) 0.2350(2) 0.0614(19) Uani 1 1 d . . . . .
C6 C 0.8912(5) 0.3139(4) -0.0090(2) 0.0404(17) Uani 1 1 d . . . . .
C12 C 0.8971(6) 0.0904(4) 0.0179(2) 0.0422(17) Uani 1 1 d . . . . .
N50 N 0.3445(5) 0.9354(4) 0.3960(2) 0.0604(19) Uani 1 1 d . . . . .
N55 N 0.1852(6) 0.8133(5) 0.2381(2) 0.065(2) Uani 1 1 d . . . . .
C35 C 0.6082(6) 0.4815(4) 0.1124(2) 0.0454(18) Uani 1 1 d . . . . .
N1 N 0.5740(5) 0.2439(4) 0.1705(2) 0.0582(18) Uani 1 1 d . . . . .
N54 N 0.3738(6) 0.8719(5) 0.2672(2) 0.070(2) Uani 1 1 d . . . . .
C75 C 0.1097(6) 0.5463(4) 0.3911(2) 0.0449(17) Uani 1 1 d . . . . .
C67 C 0.1300(5) 0.6428(5) 0.2735(2) 0.0463(19) Uani 1 1 d . . . . .
C38 C 0.9165(5) 0.4106(5) 0.0849(3) 0.0496(19) Uani 1 1 d . . . . .
C87 C 0.0891(6) 0.8780(5) 0.4894(2) 0.0481(19) Uani 1 1 d . . . . .
C26 C 0.9316(7) 0.0698(5) 0.2337(2) 0.0505(19) Uani 1 1 d . . . . .
C32 C 0.9300(7) 0.2926(5) 0.2025(3) 0.054(2) Uani 1 1 d . . . . .
C56 C 0.1740(3) 0.7371(4) 0.35960(15) 0.054(2) Uani 1 1 d G . . . .
C57 C 0.1680(3) 0.7559(3) 0.39917(14) 0.0498(19) Uani 1 1 d G . . . .
C58 C 0.2590(4) 0.7420(4) 0.41559(12) 0.069(3) Uani 1 1 d G . . . .
H58 H 0.254988 0.754581 0.442063 0.083 Uiso 1 1 calc R U . . .
C59 C 0.3560(3) 0.7093(4) 0.39243(17) 0.065(2) Uani 1 1 d G . . . .
H59 H 0.416808 0.700051 0.403409 0.078 Uiso 1 1 calc R U . . .
C54 C 0.3620(3) 0.6905(4) 0.35285(16) 0.063(2) Uani 1 1 d G . . . .
H54 H 0.426821 0.668691 0.337358 0.076 Uiso 1 1 calc R U . . .
C55 C 0.2710(4) 0.7044(4) 0.33644(13) 0.082(3) Uani 1 1 d G . . . .
H55 H 0.275013 0.691861 0.309961 0.098 Uiso 1 1 calc R U . . .
C9 C 0.5922(6) 0.1587(5) 0.0441(2) 0.053(2) Uani 1 1 d . . . . .
C85 C 0.0974(6) 0.7581(5) 0.5368(2) 0.052(2) Uani 1 1 d . . . . .
H85A H 0.110590 0.748597 0.564665 0.063 Uiso 1 1 calc R U . . .
H85B H 0.022229 0.773497 0.537533 0.063 Uiso 1 1 calc R U . . .
C76 C 0.2667(6) 0.4509(5) 0.3663(2) 0.0472(18) Uani 1 1 d . . . . .
H76 H 0.266931 0.397326 0.359419 0.057 Uiso 1 1 calc R U . . .
C78 C 0.4138(6) 0.4773(4) 0.3784(2) 0.0473(19) Uani 1 1 d . . . . .
C21 C 0.6324(7) 0.1423(5) 0.2581(2) 0.054(2) Uani 1 1 d . . . . .
C89 C 0.2304(6) 0.8431(5) 0.5248(2) 0.0475(19) Uani 1 1 d . . . . .
C77 C 0.2603(6) 0.4527(4) 0.4119(2) 0.0473(18) Uani 1 1 d . . . . .
H77 H 0.261575 0.399499 0.426393 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7557(6) -0.0453(4) 0.1268(2) 0.0483(19) Uani 1 1 d . . . . .
H16 H 0.753399 -0.096318 0.117627 0.058 Uiso 1 1 calc R U . . .
C2 C 0.7424(5) 0.4224(5) -0.0192(2) 0.0427(17) Uani 1 1 d . . . . .
C36 C 0.7663(6) 0.4989(4) 0.1196(3) 0.0482(19) Uani 1 1 d . . . . .
H36 H 0.770818 0.549111 0.128880 0.058 Uiso 1 1 calc R U . . .
C74 C 0.4129(6) 0.4534(5) 0.3072(2) 0.0465(18) Uani 1 1 d . . . . .
H74A H 0.487652 0.443792 0.305463 0.056 Uiso 1 1 calc R U . . .
H74B H 0.401852 0.404561 0.299756 0.056 Uiso 1 1 calc R U . . .
C83 C 0.2351(6) 0.6212(5) 0.5291(2) 0.0493(19) Uani 1 1 d . . . . .
H83 H 0.224819 0.606711 0.558401 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6274(7) 0.3666(5) 0.2301(2) 0.054(2) Uani 1 1 d . . . . .
C72 C 0.4316(6) 0.5721(5) 0.2628(2) 0.0467(19) Uani 1 1 d . . . . .
C8 C 0.8728(6) 0.1997(4) -0.0388(2) 0.0452(18) Uani 1 1 d . . . . .
H8A H 0.853052 0.196655 -0.064702 0.054 Uiso 1 1 calc R U . . .
H8B H 0.948592 0.184719 -0.042370 0.054 Uiso 1 1 calc R U . . .
C95 C 0.1037(6) 0.9751(5) 0.3739(3) 0.0509(19) Uani 1 1 d . . . . .
C10 C 0.7384(6) 0.1235(5) -0.0065(2) 0.0486(18) Uani 1 1 d . . . . .
H10 H 0.730855 0.107457 -0.032431 0.058 Uiso 1 1 calc R U . . .
C69 C 0.2807(6) 0.5329(5) 0.2587(2) 0.051(2) Uani 1 1 d . . . . .
C80 C 0.3918(6) 0.4696(4) 0.4531(2) 0.0440(17) Uani 1 1 d . . . . .
H80A H 0.382114 0.420950 0.469206 0.053 Uiso 1 1 calc R U . . .
H80B H 0.466270 0.463695 0.447151 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8895(6) -0.0277(4) 0.0652(2) 0.0464(18) Uani 1 1 d . . . . .
H14A H 0.879573 -0.075573 0.056214 0.056 Uiso 1 1 calc R U . . .
H14B H 0.964143 -0.034257 0.060865 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6016(6) 0.2611(5) -0.0150(2) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.614827 0.248535 -0.043217 0.068 Uiso 1 1 calc R U . . .
H7B H 0.526423 0.278133 -0.006546 0.068 Uiso 1 1 calc R U . . .
C81 C 0.0908(6) 0.6524(5) 0.4952(2) 0.0478(18) Uani 1 1 d . . . . .
C22 C 0.7818(6) 0.0338(5) 0.2671(2) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.7445(6) 0.0530(5) 0.0264(2) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.745250 0.003127 0.015177 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6056(6) 0.0434(5) 0.1610(3) 0.055(2) Uani 1 1 d . . . . .
C82 C 0.2431(6) 0.5486(5) 0.5043(2) 0.0510(19) Uani 1 1 d . . . . .
H82 H 0.245367 0.498842 0.522191 0.061 Uiso 1 1 calc R U . . .
C33 C 0.6339(6) 0.4863(5) 0.1828(2) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.559141 0.493392 0.187451 0.065 Uiso 1 1 calc R U . . .
H33B H 0.645016 0.534106 0.191356 0.065 Uiso 1 1 calc R U . . .
C104 C 0.4275(7) 0.7961(6) 0.2570(2) 0.057(2) Uani 1 1 d . . . . .
C37 C 0.7589(6) 0.5097(5) 0.0750(2) 0.0478(18) Uani 1 1 d . . . . .
H37 H 0.754814 0.565775 0.063918 0.057 Uiso 1 1 calc R U . . .
C101 C 0.1264(7) 0.8639(6) 0.2672(2) 0.059(2) Uani 1 1 d . . . . .
C68 C 0.2875(6) 0.6091(5) 0.2277(2) 0.051(2) Uani 1 1 d . . . . .
C47 C 0.5095(6) 0.2861(4) 0.1451(2) 0.0422(17) Uani 1 1 d . . . . .
C79 C 0.1104(7) 0.5252(5) 0.4647(2) 0.055(2) Uani 1 1 d . . . . .
H79A H 0.118999 0.471981 0.479292 0.066 Uiso 1 1 calc R U . . .
H79B H 0.036074 0.550263 0.464566 0.066 Uiso 1 1 calc R U . . .
C96 C 0.2535(6) 0.9992(5) 0.3865(2) 0.0512(19) Uani 1 1 d . . . . .
H96 H 0.253833 1.052698 0.393256 0.061 Uiso 1 1 calc R U . . .
C31 C 0.7852(7) 0.4015(5) 0.2205(3) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.789498 0.450688 0.230978 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7370(6) 0.3427(5) -0.0365(2) 0.0469(19) Uani 1 1 d . . . . .
C73 C 0.1347(6) 0.5183(5) 0.3185(2) 0.054(2) Uani 1 1 d . . . . .
H73A H 0.148284 0.463447 0.310522 0.065 Uiso 1 1 calc R U . . .
H73B H 0.059536 0.543004 0.322653 0.065 Uiso 1 1 calc R U . . .
C39 C 0.6127(6) 0.5070(5) 0.0383(2) 0.052(2) Uani 1 1 d . . . . .
H39A H 0.626873 0.554989 0.022836 0.062 Uiso 1 1 calc R U . . .
H39B H 0.537723 0.519465 0.046907 0.062 Uiso 1 1 calc R U . . .
C93 C 0.1056(6) 0.9978(5) 0.4443(3) 0.056(2) Uani 1 1 d . . . . .
H93A H 0.030732 1.007857 0.446077 0.067 Uiso 1 1 calc R U . . .
H93B H 0.117288 1.047040 0.450959 0.067 Uiso 1 1 calc R U . . .
C13 C 0.6096(6) 0.0325(5) 0.0888(3) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.535619 0.058630 0.096965 0.066 Uiso 1 1 calc R U . . .
H13B H 0.616454 -0.020001 0.079349 0.066 Uiso 1 1 calc R U . . .
C92 C 0.3853(6) 0.8075(5) 0.4790(2) 0.053(2) Uani 1 1 d . . . . .
C04D C 0.3635(6) 0.6990(5) 0.5302(2) 0.058(2) Uani 1 1 d . . . . .
H04A H 0.439240 0.683235 0.526809 0.070 Uiso 1 1 calc R U . . .
H04B H 0.337494 0.700187 0.559080 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6362(6) 0.0136(6) 0.2338(3) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.560862 0.037207 0.238937 0.074 Uiso 1 1 calc R U . . .
H19B H 0.652492 -0.040457 0.247709 0.074 Uiso 1 1 calc R U . . .
C90 C 0.2350(6) 0.9176(5) 0.4932(3) 0.056(2) Uani 1 1 d . . . . .
C23 C 0.7880(7) 0.1132(5) 0.2849(2) 0.055(2) Uani 1 1 d . . . . .
C17 C 0.7644(6) -0.0535(4) 0.1730(2) 0.0499(19) Uani 1 1 d . . . . .
H17 H 0.767095 -0.108582 0.185177 0.060 Uiso 1 1 calc R U . . .
C28 C 0.9224(7) 0.1956(5) 0.2630(3) 0.061(2) Uani 1 1 d . . . . .
H28A H 0.997717 0.178717 0.254698 0.073 Uiso 1 1 calc R U . . .
H28B H 0.908543 0.209726 0.290933 0.073 Uiso 1 1 calc R U . . .
C20 C 0.9078(6) -0.0505(5) 0.2097(2) 0.053(2) Uani 1 1 d . . . . .
H20A H 0.983047 -0.063911 0.201442 0.064 Uiso 1 1 calc R U . . .
H20B H 0.892577 -0.098041 0.225218 0.064 Uiso 1 1 calc R U . . .
C99 C 0.1297(7) 0.9835(5) 0.2988(3) 0.060(2) Uani 1 1 d . . . . .
H99A H 0.142736 1.031397 0.282958 0.072 Uiso 1 1 calc R U . . .
H99B H 0.054619 0.991865 0.303924 0.072 Uiso 1 1 calc R U . . .
C34 C 0.9167(6) 0.4151(5) 0.1575(3) 0.056(2) Uani 1 1 d . . . . .
H34A H 0.989496 0.385640 0.149023 0.067 Uiso 1 1 calc R U . . .
H34B H 0.915202 0.466350 0.166880 0.067 Uiso 1 1 calc R U . . .
C40 C 0.8851(6) 0.4451(5) 0.0144(3) 0.052(2) Uani 1 1 d . . . . .
H40A H 0.960546 0.423186 0.008391 0.063 Uiso 1 1 calc R U . . .
H40B H 0.866078 0.499445 0.000876 0.063 Uiso 1 1 calc R U . . .
C106 C 0.4210(7) 0.6920(6) 0.2146(2) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.406796 0.701926 0.186925 0.074 Uiso 1 1 calc R U . . .
H10B H 0.496295 0.676036 0.213503 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6540(7) 0.2588(6) 0.2864(3) 0.067(3) Uani 1 1 d . . . . .
H27A H 0.578158 0.275225 0.290918 0.081 Uiso 1 1 calc R U . . .
H27B H 0.676327 0.261244 0.311929 0.081 Uiso 1 1 calc R U . . .
N4 N 0.0672(6) 0.7862(6) 0.4134(2) 0.081(2) Uani 1 1 d . . . . .
C30 C 0.7882(7) 0.3327(5) 0.2537(3) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.796753 0.348531 0.279582 0.069 Uiso 1 1 calc R U . . .
C103 C 0.2837(7) 0.8303(5) 0.2238(2) 0.062(2) Uani 1 1 d . . . . .
H103 H 0.292555 0.844861 0.194451 0.074 Uiso 1 1 calc R U . . .
C105 C 0.1551(7) 0.7535(5) 0.2226(2) 0.059(2) Uani 1 1 d . . . . .
H10C H 0.181832 0.752214 0.193723 0.070 Uiso 1 1 calc R U . . .
H10D H 0.079378 0.769338 0.225736 0.070 Uiso 1 1 calc R U . . .
C97 C 0.2584(7) 0.9956(5) 0.3402(3) 0.060(2) Uani 1 1 d . . . . .
H97 H 0.259855 1.048039 0.325388 0.071 Uiso 1 1 calc R U . . .
C98 C 0.4073(6) 0.9019(6) 0.3610(3) 0.064(2) Uani 1 1 d . . . . .
N3 N 0.0763(7) 0.7519(6) 0.3531(2) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.058202 0.742715 0.331406 0.102 Uiso 1 1 calc R U . . .
C45 C 0.7700(4) 0.1916(4) 0.16226(11) 0.065(2) Uani 1 1 d G . . . .
H45 H 0.774380 0.168260 0.188615 0.078 Uiso 1 1 calc R U . . .
C04P C 0.8606(3) 0.1868(3) 0.13423(15) 0.055(2) Uani 1 1 d G . . . .
H04P H 0.925638 0.160286 0.141835 0.066 Uiso 1 1 calc R U . . .
C41 C 0.8540(3) 0.2217(3) 0.09484(14) 0.053(2) Uani 1 1 d G . . . .
H41 H 0.914639 0.218514 0.076088 0.064 Uiso 1 1 calc R U . . .
C42 C 0.7568(4) 0.2614(3) 0.08348(11) 0.065(2) Uani 1 1 d G . . . .
H42 H 0.752382 0.284717 0.057120 0.078 Uiso 1 1 calc R U . . .
C43 C 0.6662(3) 0.2662(3) 0.11150(14) 0.0441(17) Uani 1 1 d G . . . .
C44 C 0.6728(3) 0.2313(3) 0.15089(13) 0.0483(18) Uani 1 1 d G . . . .
C94 C 0.3831(6) 0.9289(6) 0.4335(3) 0.065(2) Uani 1 1 d . . . . .
H94A H 0.372984 0.983378 0.441239 0.078 Uiso 1 1 calc R U . . .
H94B H 0.457701 0.901854 0.429137 0.078 Uiso 1 1 calc R U . . .
C70 C 0.2811(7) 0.4581(5) 0.2406(3) 0.063(2) Uani 1 1 d . . . . .
H70A H 0.342653 0.441987 0.220619 0.094 Uiso 1 1 calc R U . . .
H70B H 0.219997 0.469408 0.227962 0.094 Uiso 1 1 calc R U . . .
H70C H 0.281031 0.414836 0.261582 0.094 Uiso 1 1 calc R U . . .
C60 C 0.0118(6) 0.7828(6) 0.3853(3) 0.057(2) Uani 1 1 d . . . . .
C100 C 0.4086(8) 0.9229(6) 0.2884(3) 0.075(3) Uani 1 1 d . . . . .
H10E H 0.397422 0.976268 0.273705 0.091 Uiso 1 1 calc R U . . .
H10F H 0.483223 0.899930 0.288321 0.091 Uiso 1 1 calc R U . . .
C71 C 0.2938(8) 0.5948(7) 0.1833(2) 0.077(3) Uani 1 1 d . . . . .
H71A H 0.225839 0.597214 0.178055 0.115 Uiso 1 1 d R U . . .
H71B H 0.341419 0.542054 0.177695 0.115 Uiso 1 1 d R U . . .
H71C H 0.318649 0.636074 0.166185 0.115 Uiso 1 1 d R U . . .
C5 C 0.7297(7) 0.3494(7) -0.0825(2) 0.079(3) Uani 1 1 d . . . . .
H5A H 0.791886 0.359504 -0.098180 0.119 Uiso 1 1 calc R U . . .
H5B H 0.669783 0.393423 -0.088122 0.119 Uiso 1 1 calc R U . . .
H5C H 0.723008 0.299241 -0.089573 0.119 Uiso 1 1 calc R U . . .
C102 C 0.2792(7) 0.9026(6) 0.2478(3) 0.068(3) Uani 1 1 d . . . . .
H102 H 0.280201 0.951688 0.229696 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7821(7) -0.0393(6) 0.2976(3) 0.071(3) Uani 1 1 d . . . . .
H24A H 0.725603 -0.024000 0.319702 0.107 Uiso 1 1 calc R U . . .
H24B H 0.847366 -0.057442 0.307909 0.107 Uiso 1 1 calc R U . . .
H24C H 0.773686 -0.082661 0.284532 0.107 Uiso 1 1 calc R U . . .
C88 C 0.2193(8) 0.8592(6) 0.5694(3) 0.075(3) Uani 1 1 d . . . . .
H88A H 0.209943 0.812003 0.586361 0.112 Uiso 1 1 calc R U . . .
H88B H 0.159641 0.905261 0.575895 0.112 Uiso 1 1 calc R U . . .
H88C H 0.281162 0.870261 0.573917 0.112 Uiso 1 1 calc R U . . .
C91 C 0.2354(7) 0.9955(6) 0.5109(3) 0.075(3) Uani 1 1 d . . . . .
H91A H 0.230951 1.038942 0.489787 0.113 Uiso 1 1 calc R U . . .
H91B H 0.298999 0.985620 0.521722 0.113 Uiso 1 1 calc R U . . .
H91C H 0.176598 1.010522 0.532111 0.113 Uiso 1 1 calc R U . . .
C4 C 0.7382(7) 0.4948(6) -0.0495(3) 0.074(3) Uani 1 1 d . . . . .
H4A H 0.671644 0.512052 -0.058772 0.111 Uiso 1 1 calc R U . . .
H4B H 0.793030 0.480031 -0.072179 0.111 Uiso 1 1 calc R U . . .
H4C H 0.747098 0.538559 -0.036875 0.111 Uiso 1 1 calc R U . . .
C25 C 0.7865(9) 0.1077(7) 0.3303(3) 0.088(3) Uani 1 1 d . . . . .
H25A H 0.789673 0.158501 0.338050 0.132 Uiso 1 1 calc R U . . .
H25B H 0.845727 0.064581 0.337466 0.132 Uiso 1 1 calc R U . . .
H25C H 0.723226 0.096689 0.344268 0.132 Uiso 1 1 calc R U . . .
C51 C 0.2417(4) 0.3004(4) 0.20272(17) 0.083(3) Uani 1 1 d G . . . .
H51 H 0.210770 0.276129 0.225999 0.100 Uiso 1 1 calc R U . . .
C52 C 0.3495(4) 0.2745(4) 0.19083(18) 0.076(3) Uani 1 1 d G . . . .
H52 H 0.390720 0.232899 0.206166 0.091 Uiso 1 1 calc R U . . .
C53 C 0.3957(3) 0.3108(4) 0.15604(18) 0.058(2) Uani 1 1 d G . . . .
C48 C 0.3340(4) 0.3731(5) 0.13312(18) 0.103(4) Uani 1 1 d G . . . .
H48 H 0.364939 0.397358 0.109837 0.124 Uiso 1 1 calc R U . . .
C49 C 0.2262(4) 0.3990(5) 0.1450(2) 0.127(6) Uani 1 1 d G . . . .
H49 H 0.184989 0.440589 0.129669 0.152 Uiso 1 1 calc R U . . .
C50 C 0.1800(3) 0.3626(4) 0.1798(2) 0.071(3) Uani 1 1 d G . . . .
H50 H 0.107903 0.379976 0.187750 0.085 Uiso 1 1 calc R U . . .
C66 C -0.1612(7) 0.8586(6) 0.4192(3) 0.165(7) Uani 1 1 d G U . . .
H66 H -0.129703 0.876939 0.436923 0.198 Uiso 1 1 calc R U . . .
C61 C -0.1000(5) 0.8078(5) 0.3893(2) 0.072(3) Uani 1 1 d G . . . .
C62 C -0.1471(6) 0.7804(6) 0.3628(2) 0.120(5) Uani 1 1 d G . . . .
H62 H -0.106169 0.746442 0.342862 0.144 Uiso 1 1 calc R U . . .
C63 C -0.2555(7) 0.8039(7) 0.3662(3) 0.110(4) Uani 1 1 d G U . . .
H63 H -0.287079 0.785536 0.348487 0.132 Uiso 1 1 calc R U . . .
C64 C -0.3168(5) 0.8547(7) 0.3961(3) 0.130(5) Uani 1 1 d G U . . .
H64 H -0.389303 0.870332 0.398331 0.156 Uiso 1 1 calc R U . . .
C65 C -0.2696(7) 0.8820(7) 0.4226(3) 0.205(9) Uani 1 1 d G U . . .
H65 H -0.310617 0.916034 0.442549 0.246 Uiso 1 1 calc R U . . .
Zn1 Zn 0.97670(18) 0.3115(2) 0.35344(10) 0.0515(6) Uani 0.5 1 d . . P B 1
Zn0A Zn 1.0276(6) 0.3033(4) 0.34884(18) 0.167(2) Uani 0.5 1 d . U P B 1
Zn2 Zn 0.5022(6) -0.1833(4) 0.1043(2) 0.137(3) Uani 0.5 1 d . U P A 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
Zn01 Cl07 2.243(3) . ?
Zn01 Cl08 2.207(3) . ?
Zn01 Cl0B 2.280(3) . ?
Zn01 Cl00 2.215(5) . ?
Zn02 Cl09 2.307(5) . ?
Zn02 Cl0E 2.250(4) . ?
Zn02 Cl0G 2.215(5) . ?
Zn02 Cl0H 2.237(5) . ?
Cl09 Zn2 2.196(7) . ?
Cl0A Zn1 2.262(5) . ?
Cl0A Zn0A 2.238(7) . ?
Cl0D Zn1 2.238(4) . ?
Cl0E Zn2 2.545(8) . ?
Cl0F Zn1 2.288(4) . ?
Cl0F Zn0A 2.124(6) . ?
Cl0G Zn2 2.221(8) . ?
Cl0H Zn2 2.135(8) . ?
Cl0I Zn1 2.236(5) . ?
Cl0I Zn0A 2.108(6) . ?
O1 C1 1.220(8) . ?
O4 C12 1.238(9) . ?
O18 C84 1.229(9) . ?
O2 C6 1.221(8) . ?
O6 C18 1.226(9) . ?
O11 C35 1.219(9) . ?
O19 C87 1.249(9) . ?
O13 C67 1.221(8) . ?
O16 C78 1.245(9) . ?
O3 C9 1.235(9) . ?
O15 C75 1.215(9) . ?
O9 C29 1.211(10) . ?
O00Z C101 1.219(10) . ?
O7 C21 1.227(10) . ?
O17 C81 1.218(9) . ?
O14 C72 1.213(9) . ?
O8 C26 1.227(9) . ?
O10 C32 1.240(10) . ?
O21 C95 1.245(9) . ?
O12 C38 1.211(9) . ?
N42 C84 1.347(11) . ?
N42 C80 1.446(9) . ?
N42 C82 1.444(10) . ?
O20 C92 1.248(9) . ?
N23 C18 1.357(10) . ?
N23 C16 1.462(9) . ?
N23 C14 1.431(9) . ?
N39 C75 1.373(10) . ?
N39 C77 1.453(9) . ?
N39 C79 1.438(9) . ?
O5 C15 1.205(9) . ?
N41 C78 1.353(10) . ?
N41 C77 1.439(10) . ?
N41 C80 1.472(9) . ?
N24 C18 1.373(9) . ?
N24 C17 1.425(10) . ?
N24 C20 1.445(10) . ?
N22 C12 1.354(10) . ?
N22 C14 1.458(10) . ?
N22 C11 1.413(10) . ?
N30 C38 1.364(10) . ?
N30 C37 1.477(9) . ?
N30 C40 1.405(10) . ?
N38 C76 1.417(10) . ?
N38 C78 1.350(10) . ?
N38 C74 1.473(9) . ?
N17 C35 1.391(10) . ?
N17 C37 1.448(10) . ?
N17 C39 1.441(9) . ?
N32 C6 1.365(10) . ?
N32 C8 1.456(9) . ?
N32 C3 1.429(9) . ?
N18 C1 1.351(10) . ?
N18 C2 1.492(8) . ?
N18 C39 1.444(10) . ?
N46 C89 1.469(9) . ?
N46 C92 1.342(10) . ?
N46 C04D 1.436(11) . ?
N37 C75 1.365(9) . ?
N37 C76 1.450(9) . ?
N37 C73 1.471(10) . ?
N43 C85 1.443(10) . ?
N43 C83 1.452(10) . ?
N43 C81 1.372(10) . ?
N31 C6 1.376(9) . ?
N31 C2 1.429(9) . ?
N31 C40 1.459(10) . ?
N11 C15 1.391(11) . ?
N11 C19 1.475(10) . ?
N11 C17 1.445(9) . ?
N10 C16 1.439(9) . ?
N10 C15 1.385(10) . ?
N10 C13 1.421(10) . ?
N16 C35 1.377(10) . ?
N16 C36 1.430(9) . ?
N16 C33 1.447(10) . ?
N15 C29 1.368(11) . ?
N15 C33 1.457(10) . ?
N15 C31 1.462(10) . ?
N47 C87 1.351(10) . ?
N47 C93 1.460(10) . ?
N47 C90 1.441(10) . ?
N36 C74 1.424(10) . ?
N36 C72 1.364(11) . ?
N36 C69 1.500(9) . ?
N8 C9 1.377(10) . ?
N8 C10 1.454(10) . ?
N8 C7 1.458(10) . ?
N13 C21 1.355(11) . ?
N13 C23 1.471(9) . ?
N13 C27 1.457(11) . ?
N33 C67 1.364(10) . ?
N33 C68 1.461(9) . ?
N33 C105 1.455(11) . ?
N21 C12 1.383(10) . ?
N21 C8 1.453(10) . ?
N21 C10 1.444(10) . ?
N35 C72 1.361(10) . ?
N35 C68 1.454(11) . ?
N35 C106 1.449(11) . ?
N45 C87 1.327(10) . ?
N45 C85 1.453(10) . ?
N45 C89 1.477(10) . ?
N44 C84 1.382(9) . ?
N44 C83 1.439(10) . ?
N44 C04D 1.407(11) . ?
N12 C21 1.370(10) . ?
N12 C22 1.458(10) . ?
N12 C19 1.433(11) . ?
N29 C38 1.368(10) . ?
N29 C36 1.479(9) . ?
N29 C34 1.436(10) . ?
N26 C26 1.372(10) . ?
N26 C23 1.455(11) . ?
N26 C28 1.445(11) . ?
N40 C81 1.371(10) . ?
N40 C82 1.446(10) . ?
N40 C79 1.447(10) . ?
N25 C26 1.357(11) . ?
N25 C22 1.464(9) . ?
N25 C20 1.450(10) . ?
N7 C1 1.372(10) . ?
N7 C7 1.453(11) . ?
N7 C3 1.459(10) . ?
N34 C67 1.368(10) . ?
N34 C69 1.465(9) . ?
N34 C73 1.446(10) . ?
N51 C95 1.367(10) . ?
N51 C99 1.438(10) . ?
N51 C97 1.422(11) . ?
O24 C104 1.254(11) . ?
N48 C92 1.364(11) . ?
N48 C90 1.468(10) . ?
N48 C94 1.431(11) . ?
N49 C95 1.337(10) . ?
N49 C96 1.455(10) . ?
N49 C93 1.445(10) . ?
N9 C9 1.348(11) . ?
N9 C11 1.444(10) . ?
N9 C13 1.469(10) . ?
N27 C32 1.355(11) . ?
N27 C28 1.448(10) . ?
N27 C30 1.451(10) . ?
N14 C29 1.374(10) . ?
N14 C27 1.455(11) . ?
N14 C30 1.428(11) . ?
N52 C97 1.454(11) . ?
N52 C98 1.325(12) . ?
N52 C100 1.447(11) . ?
O22 C98 1.242(10) . ?
N28 C32 1.358(11) . ?
N28 C31 1.442(11) . ?
N28 C34 1.414(11) . ?
N53 C101 1.349(12) . ?
N53 C99 1.439(10) . ?
N53 C102 1.474(11) . ?
N2 H2 0.8600 . ?
N2 C47 1.289(9) . ?
N2 C43 1.344(7) . ?
N56 C104 1.335(11) . ?
N56 C106 1.469(11) . ?
N56 C103 1.447(11) . ?
N50 C96 1.440(10) . ?
N50 C98 1.393(11) . ?
N50 C94 1.430(11) . ?
N55 C101 1.363(11) . ?
N55 C103 1.439(11) . ?
N55 C105 1.406(11) . ?
N1 C47 1.329(9) . ?
N1 C44 1.345(7) . ?
N54 C104 1.341(12) . ?
N54 C100 1.430(12) . ?
N54 C102 1.474(12) . ?
C56 C57 1.3900 . ?
C56 C55 1.3900 . ?
C56 N3 1.328(9) . ?
C57 C58 1.3900 . ?
C57 N4 1.326(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C55 H55 0.9300 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C76 H76 0.9800 . ?
C76 C77 1.523(10) . ?
C89 C90 1.568(12) . ?
C89 C88 1.530(10) . ?
C77 H77 0.9800 . ?
C16 H16 0.9800 . ?
C16 C17 1.565(11) . ?
C2 C3 1.586(11) . ?
C2 C4 1.501(11) . ?
C36 H36 0.9800 . ?
C36 C37 1.507(11) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C83 H83 0.9800 . ?
C83 C82 1.557(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10 0.9800 . ?
C10 C11 1.530(11) . ?
C69 C68 1.585(12) . ?
C69 C70 1.493(11) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C22 C23 1.591(12) . ?
C22 C24 1.521(11) . ?
C11 H11 0.9800 . ?
C82 H82 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C37 H37 0.9800 . ?
C68 C71 1.525(10) . ?
C47 C53 1.461(8) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C96 H96 0.9800 . ?
C96 C97 1.552(12) . ?
C31 H31 0.9800 . ?
C31 C30 1.518(12) . ?
C3 C5 1.553(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C04D H04A 0.9700 . ?
C04D H04B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C90 C91 1.539(12) . ?
C23 C25 1.515(11) . ?
C17 H17 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C106 H10A 0.9700 . ?
C106 H10B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
N4 C60 1.330(11) . ?
C30 H30 0.9800 . ?
C103 H103 0.9800 . ?
C103 C102 1.548(13) . ?
C105 H10C 0.9700 . ?
C105 H10D 0.9700 . ?
C97 H97 0.9800 . ?
N3 H3 0.8600 . ?
N3 C60 1.314(11) . ?
C45 H45 0.9300 . ?
C45 C04P 1.3900 . ?
C45 C44 1.3900 . ?
C04P H04P 0.9300 . ?
C04P C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C60 C61 1.433(10) . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C71 H71A 0.9601 . ?
C71 H71B 0.9601 . ?
C71 H71C 0.9602 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C102 H102 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C51 C50 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C50 H50 0.9300 . ?
C66 H66 0.9300 . ?
C66 C61 1.3900 . ?
C66 C65 1.3900 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
Zn1 Zn0A 0.654(8) . ?

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
Cl07 Zn01 Cl0B 110.50(13) . . ?
Cl08 Zn01 Cl07 115.79(12) . . ?
Cl08 Zn01 Cl0B 111.12(14) . . ?
Cl08 Zn01 Cl00 109.35(18) . . ?
Cl00 Zn01 Cl07 105.00(17) . . ?
Cl00 Zn01 Cl0B 104.27(18) . . ?
Cl0E Zn02 Cl09 105.1(2) . . ?
Cl0G Zn02 Cl09 113.3(2) . . ?
Cl0G Zn02 Cl0E 109.4(2) . . ?
Cl0G Zn02 Cl0H 116.0(3) . . ?
Cl0H Zn02 Cl09 106.52(19) . . ?
Cl0H Zn02 Cl0E 105.7(2) . . ?
Zn0A Cl0A Zn1 16.7(2) . . ?
Zn0A Cl0F Zn1 16.5(2) . . ?
Zn0A Cl0I Zn1 17.0(2) . . ?
C84 N42 C80 121.5(6) . . ?
C84 N42 C82 111.1(6) . . ?
C82 N42 C80 123.8(7) . . ?
C18 N23 C16 112.5(6) . . ?
C18 N23 C14 122.9(6) . . ?
C14 N23 C16 122.5(6) . . ?
C75 N39 C77 112.5(6) . . ?
C75 N39 C79 121.5(6) . . ?
C79 N39 C77 123.8(6) . . ?
C78 N41 C77 111.6(6) . . ?
C78 N41 C80 121.4(6) . . ?
C77 N41 C80 123.0(6) . . ?
C18 N24 C17 112.3(7) . . ?
C18 N24 C20 122.7(6) . . ?
C17 N24 C20 122.1(6) . . ?
C12 N22 C14 120.2(6) . . ?
C12 N22 C11 113.4(6) . . ?
C11 N22 C14 122.9(6) . . ?
C38 N30 C37 111.4(6) . . ?
C38 N30 C40 124.9(6) . . ?
C40 N30 C37 123.3(6) . . ?
C76 N38 C74 122.8(6) . . ?
C78 N38 C76 112.3(6) . . ?
C78 N38 C74 123.0(6) . . ?
C35 N17 C37 111.4(6) . . ?
C35 N17 C39 121.2(6) . . ?
C39 N17 C37 123.3(6) . . ?
C6 N32 C8 117.9(6) . . ?
C6 N32 C3 113.6(6) . . ?
C3 N32 C8 128.0(7) . . ?
C1 N18 C2 113.3(6) . . ?
C1 N18 C39 120.8(6) . . ?
C39 N18 C2 125.8(7) . . ?
C92 N46 C89 111.5(6) . . ?
C92 N46 C04D 121.5(6) . . ?
C04D N46 C89 126.9(6) . . ?
C75 N37 C76 112.7(6) . . ?
C75 N37 C73 122.6(6) . . ?
C76 N37 C73 121.4(6) . . ?
C85 N43 C83 122.3(6) . . ?
C81 N43 C85 122.4(6) . . ?
C81 N43 C83 111.8(6) . . ?
C6 N31 C2 113.5(7) . . ?
C6 N31 C40 120.5(6) . . ?
C2 N31 C40 125.3(6) . . ?
C15 N11 C19 123.1(6) . . ?
C15 N11 C17 112.6(6) . . ?
C17 N11 C19 123.0(7) . . ?
C15 N10 C16 112.0(7) . . ?
C15 N10 C13 121.4(7) . . ?
C13 N10 C16 122.1(7) . . ?
C35 N16 C36 111.3(6) . . ?
C35 N16 C33 121.9(6) . . ?
C36 N16 C33 124.3(7) . . ?
C29 N15 C33 120.7(7) . . ?
C29 N15 C31 112.6(7) . . ?
C33 N15 C31 124.2(7) . . ?
C87 N47 C93 120.9(7) . . ?
C87 N47 C90 111.9(7) . . ?
C90 N47 C93 126.9(7) . . ?
C74 N36 C69 126.2(7) . . ?
C72 N36 C74 121.0(6) . . ?
C72 N36 C69 112.2(6) . . ?
C9 N8 C10 111.2(7) . . ?
C9 N8 C7 123.6(7) . . ?
C10 N8 C7 122.5(6) . . ?
C21 N13 C23 111.9(6) . . ?
C21 N13 C27 121.0(7) . . ?
C27 N13 C23 126.7(7) . . ?
C67 N33 C68 112.4(7) . . ?
C67 N33 C105 121.4(6) . . ?
C105 N33 C68 125.9(7) . . ?
C12 N21 C8 123.5(6) . . ?
C12 N21 C10 111.2(6) . . ?
C10 N21 C8 125.1(6) . . ?
C72 N35 C68 113.5(7) . . ?
C72 N35 C106 121.0(7) . . ?
C106 N35 C68 125.5(7) . . ?
C87 N45 C85 122.1(7) . . ?
C87 N45 C89 112.4(7) . . ?
C85 N45 C89 125.4(6) . . ?
C84 N44 C83 110.9(7) . . ?
C84 N44 C04D 125.2(7) . . ?
C04D N44 C83 123.9(6) . . ?
C21 N12 C22 111.8(7) . . ?
C21 N12 C19 121.4(7) . . ?
C19 N12 C22 126.1(7) . . ?
C38 N29 C36 111.0(6) . . ?
C38 N29 C34 121.7(6) . . ?
C34 N29 C36 123.6(7) . . ?
C26 N26 C23 112.1(7) . . ?
C26 N26 C28 121.2(7) . . ?
C28 N26 C23 126.7(7) . . ?
C81 N40 C82 111.5(6) . . ?
C81 N40 C79 121.7(7) . . ?
C82 N40 C79 126.5(7) . . ?
C26 N25 C22 112.9(7) . . ?
C26 N25 C20 121.4(6) . . ?
C20 N25 C22 125.7(7) . . ?
C1 N7 C7 120.5(6) . . ?
C1 N7 C3 113.8(7) . . ?
C7 N7 C3 125.7(6) . . ?
C67 N34 C69 112.1(6) . . ?
C67 N34 C73 121.6(6) . . ?
C73 N34 C69 125.8(7) . . ?
C95 N51 C99 123.7(7) . . ?
C95 N51 C97 111.0(7) . . ?
C97 N51 C99 122.0(7) . . ?
C92 N48 C90 111.8(7) . . ?
C92 N48 C94 120.6(7) . . ?
C94 N48 C90 127.1(7) . . ?
C95 N49 C96 112.3(7) . . ?
C95 N49 C93 123.6(7) . . ?
C93 N49 C96 120.8(7) . . ?
C9 N9 C11 113.7(7) . . ?
C9 N9 C13 121.5(7) . . ?
C11 N9 C13 124.3(7) . . ?
C32 N27 C28 123.6(7) . . ?
C32 N27 C30 111.7(7) . . ?
C28 N27 C30 121.9(7) . . ?
C29 N14 C27 122.1(8) . . ?
C29 N14 C30 113.7(7) . . ?
C30 N14 C27 123.9(7) . . ?
C98 N52 C97 114.2(7) . . ?
C98 N52 C100 121.6(8) . . ?
C100 N52 C97 121.8(8) . . ?
C32 N28 C31 111.5(7) . . ?
C32 N28 C34 121.5(7) . . ?
C34 N28 C31 125.5(7) . . ?
O18 C84 N42 126.2(7) . . ?
O18 C84 N44 123.5(8) . . ?
N42 C84 N44 110.3(7) . . ?
C101 N53 C99 123.2(8) . . ?
C101 N53 C102 110.9(7) . . ?
C99 N53 C102 123.4(8) . . ?
O1 C1 N18 125.8(7) . . ?
O1 C1 N7 125.6(8) . . ?
N18 C1 N7 108.5(6) . . ?
C47 N2 H2 124.9 . . ?
C47 N2 C43 110.3(6) . . ?
C43 N2 H2 124.9 . . ?
O6 C18 N23 126.6(7) . . ?
O6 C18 N24 124.8(8) . . ?
N23 C18 N24 108.6(6) . . ?
C104 N56 C106 122.7(8) . . ?
C104 N56 C103 112.7(8) . . ?
C103 N56 C106 122.4(8) . . ?
O2 C6 N32 127.8(7) . . ?
O2 C6 N31 124.7(7) . . ?
N32 C6 N31 107.4(6) . . ?
O4 C12 N22 128.1(7) . . ?
O4 C12 N21 124.4(7) . . ?
N22 C12 N21 107.5(7) . . ?
C98 N50 C96 111.3(7) . . ?
C98 N50 C94 122.8(7) . . ?
C94 N50 C96 122.3(7) . . ?
C101 N55 C103 110.8(8) . . ?
C101 N55 C105 125.9(8) . . ?
C105 N55 C103 123.3(7) . . ?
O11 C35 N17 126.4(7) . . ?
O11 C35 N16 126.2(7) . . ?
N16 C35 N17 107.3(6) . . ?
C47 N1 C44 108.2(6) . . ?
C104 N54 C100 126.1(9) . . ?
C104 N54 C102 110.7(8) . . ?
C100 N54 C102 122.5(8) . . ?
O15 C75 N39 126.6(7) . . ?
O15 C75 N37 126.1(7) . . ?
N37 C75 N39 107.3(6) . . ?
O13 C67 N33 124.5(7) . . ?
O13 C67 N34 125.9(8) . . ?
N33 C67 N34 109.6(6) . . ?
O12 C38 N30 126.1(8) . . ?
O12 C38 N29 124.8(8) . . ?
N30 C38 N29 109.1(6) . . ?
O19 C87 N47 124.5(8) . . ?
O19 C87 N45 125.1(8) . . ?
N45 C87 N47 110.5(7) . . ?
O8 C26 N26 125.7(8) . . ?
O8 C26 N25 124.5(7) . . ?
N25 C26 N26 109.7(7) . . ?
O10 C32 N27 124.6(8) . . ?
O10 C32 N28 126.5(8) . . ?
N27 C32 N28 108.9(8) . . ?
C57 C56 C55 120.0 . . ?
N3 C56 C57 106.7(5) . . ?
N3 C56 C55 133.2(5) . . ?
C56 C57 C58 120.0 . . ?
N4 C57 C56 106.6(5) . . ?
N4 C57 C58 133.4(5) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C54 120.0 . . ?
C54 C59 H59 120.0 . . ?
C59 C54 H54 120.0 . . ?
C59 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
O3 C9 N8 124.1(8) . . ?
O3 C9 N9 127.9(8) . . ?
N9 C9 N8 107.8(7) . . ?
N43 C85 N45 113.1(6) . . ?
N43 C85 H85A 109.0 . . ?
N43 C85 H85B 109.0 . . ?
N45 C85 H85A 109.0 . . ?
N45 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
N38 C76 N37 115.7(6) . . ?
N38 C76 H76 111.0 . . ?
N38 C76 C77 104.1(6) . . ?
N37 C76 H76 111.0 . . ?
N37 C76 C77 103.7(6) . . ?
C77 C76 H76 111.0 . . ?
O16 C78 N41 126.7(7) . . ?
O16 C78 N38 124.9(7) . . ?
N38 C78 N41 108.3(7) . . ?
O7 C21 N13 125.6(8) . . ?
O7 C21 N12 124.0(9) . . ?
N13 C21 N12 110.4(7) . . ?
N46 C89 N45 113.1(6) . . ?
N46 C89 C90 103.6(6) . . ?
N46 C89 C88 111.8(7) . . ?
N45 C89 C90 101.4(6) . . ?
N45 C89 C88 110.6(7) . . ?
C88 C89 C90 115.8(7) . . ?
N39 C77 C76 103.5(6) . . ?
N39 C77 H77 112.0 . . ?
N41 C77 N39 113.7(6) . . ?
N41 C77 C76 102.9(6) . . ?
N41 C77 H77 112.0 . . ?
C76 C77 H77 112.0 . . ?
N23 C16 H16 111.8 . . ?
N23 C16 C17 102.0(6) . . ?
N10 C16 N23 114.6(6) . . ?
N10 C16 H16 111.8 . . ?
N10 C16 C17 104.1(6) . . ?
C17 C16 H16 111.8 . . ?
N18 C2 C3 101.8(6) . . ?
N18 C2 C4 109.6(6) . . ?
N31 C2 N18 113.4(6) . . ?
N31 C2 C3 102.4(6) . . ?
N31 C2 C4 113.6(7) . . ?
C4 C2 C3 115.4(7) . . ?
N16 C36 N29 115.7(6) . . ?
N16 C36 H36 110.3 . . ?
N16 C36 C37 105.7(6) . . ?
N29 C36 H36 110.3 . . ?
N29 C36 C37 104.2(6) . . ?
C37 C36 H36 110.3 . . ?
N38 C74 H74A 108.8 . . ?
N38 C74 H74B 108.8 . . ?
N36 C74 N38 113.7(6) . . ?
N36 C74 H74A 108.8 . . ?
N36 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
N43 C83 H83 111.7 . . ?
N43 C83 C82 102.5(6) . . ?
N44 C83 N43 115.1(7) . . ?
N44 C83 H83 111.7 . . ?
N44 C83 C82 103.3(6) . . ?
C82 C83 H83 111.7 . . ?
O9 C29 N15 126.4(7) . . ?
O9 C29 N14 127.2(9) . . ?
N15 C29 N14 106.4(8) . . ?
O14 C72 N36 125.3(7) . . ?
O14 C72 N35 125.4(8) . . ?
N35 C72 N36 109.3(7) . . ?
N32 C8 H8A 109.0 . . ?
N32 C8 H8B 109.0 . . ?
N21 C8 N32 113.1(6) . . ?
N21 C8 H8A 109.0 . . ?
N21 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O21 C95 N51 124.6(8) . . ?
O21 C95 N49 125.9(8) . . ?
N49 C95 N51 109.5(7) . . ?
N8 C10 H10 111.3 . . ?
N8 C10 C11 104.0(6) . . ?
N21 C10 N8 114.7(6) . . ?
N21 C10 H10 111.3 . . ?
N21 C10 C11 103.6(6) . . ?
C11 C10 H10 111.3 . . ?
N36 C69 C68 101.7(6) . . ?
N34 C69 N36 112.7(6) . . ?
N34 C69 C68 102.8(6) . . ?
N34 C69 C70 110.9(7) . . ?
C70 C69 N36 112.2(6) . . ?
C70 C69 C68 116.1(7) . . ?
N42 C80 N41 112.4(5) . . ?
N42 C80 H80A 109.1 . . ?
N42 C80 H80B 109.1 . . ?
N41 C80 H80A 109.1 . . ?
N41 C80 H80B 109.1 . . ?
H80A C80 H80B 107.9 . . ?
N23 C14 N22 114.6(5) . . ?
N23 C14 H14A 108.6 . . ?
N23 C14 H14B 108.6 . . ?
N22 C14 H14A 108.6 . . ?
N22 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N8 C7 H7A 108.7 . . ?
N8 C7 H7B 108.7 . . ?
N7 C7 N8 114.3(6) . . ?
N7 C7 H7A 108.7 . . ?
N7 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O17 C81 N43 126.1(7) . . ?
O17 C81 N40 124.9(8) . . ?
N40 C81 N43 109.0(7) . . ?
N12 C22 N25 113.5(6) . . ?
N12 C22 C23 102.9(6) . . ?
N12 C22 C24 111.1(8) . . ?
N25 C22 C23 102.1(7) . . ?
N25 C22 C24 111.1(6) . . ?
C24 C22 C23 115.7(7) . . ?
N22 C11 N9 116.7(6) . . ?
N22 C11 C10 103.7(6) . . ?
N22 C11 H11 111.0 . . ?
N9 C11 C10 102.6(6) . . ?
N9 C11 H11 111.0 . . ?
C10 C11 H11 111.0 . . ?
O5 C15 N11 126.3(8) . . ?
O5 C15 N10 126.2(9) . . ?
N10 C15 N11 107.5(7) . . ?
N42 C82 N40 116.3(6) . . ?
N42 C82 C83 103.8(6) . . ?
N42 C82 H82 110.7 . . ?
N40 C82 C83 104.0(6) . . ?
N40 C82 H82 110.7 . . ?
C83 C82 H82 110.7 . . ?
N16 C33 N15 113.5(6) . . ?
N16 C33 H33A 108.9 . . ?
N16 C33 H33B 108.9 . . ?
N15 C33 H33A 108.9 . . ?
N15 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
O24 C104 N56 126.6(9) . . ?
O24 C104 N54 123.0(9) . . ?
N56 C104 N54 110.5(8) . . ?
N30 C37 C36 103.9(6) . . ?
N30 C37 H37 111.6 . . ?
N17 C37 N30 114.4(6) . . ?
N17 C37 C36 103.2(6) . . ?
N17 C37 H37 111.6 . . ?
C36 C37 H37 111.6 . . ?
O00Z C101 N53 124.6(8) . . ?
O00Z C101 N55 124.5(9) . . ?
N53 C101 N55 110.9(8) . . ?
N33 C68 C69 102.8(6) . . ?
N33 C68 C71 111.1(6) . . ?
N35 C68 N33 113.7(6) . . ?
N35 C68 C69 103.2(6) . . ?
N35 C68 C71 111.1(7) . . ?
C71 C68 C69 114.6(7) . . ?
N2 C47 N1 109.3(7) . . ?
N2 C47 C53 127.3(6) . . ?
N1 C47 C53 123.4(6) . . ?
N39 C79 N40 114.0(6) . . ?
N39 C79 H79A 108.7 . . ?
N39 C79 H79B 108.7 . . ?
N40 C79 H79A 108.7 . . ?
N40 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
N49 C96 H96 112.2 . . ?
N49 C96 C97 101.7(6) . . ?
N50 C96 N49 113.9(7) . . ?
N50 C96 H96 112.2 . . ?
N50 C96 C97 103.9(7) . . ?
C97 C96 H96 112.2 . . ?
N15 C31 H31 111.4 . . ?
N15 C31 C30 103.2(7) . . ?
N28 C31 N15 114.8(6) . . ?
N28 C31 H31 111.4 . . ?
N28 C31 C30 104.2(7) . . ?
C30 C31 H31 111.4 . . ?
N32 C3 N7 113.3(6) . . ?
N32 C3 C2 102.8(6) . . ?
N32 C3 C5 111.8(6) . . ?
N7 C3 C2 102.6(5) . . ?
N7 C3 C5 110.0(7) . . ?
C5 C3 C2 116.0(7) . . ?
N37 C73 H73A 108.8 . . ?
N37 C73 H73B 108.8 . . ?
N34 C73 N37 113.8(6) . . ?
N34 C73 H73A 108.8 . . ?
N34 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
N17 C39 N18 112.8(6) . . ?
N17 C39 H39A 109.0 . . ?
N17 C39 H39B 109.0 . . ?
N18 C39 H39A 109.0 . . ?
N18 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N47 C93 H93A 108.9 . . ?
N47 C93 H93B 108.9 . . ?
N49 C93 N47 113.5(6) . . ?
N49 C93 H93A 108.9 . . ?
N49 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
N10 C13 N9 114.9(6) . . ?
N10 C13 H13A 108.5 . . ?
N10 C13 H13B 108.5 . . ?
N9 C13 H13A 108.5 . . ?
N9 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
O20 C92 N46 125.4(8) . . ?
O20 C92 N48 123.9(8) . . ?
N46 C92 N48 110.6(7) . . ?
N46 C04D H04A 108.2 . . ?
N46 C04D H04B 108.2 . . ?
N44 C04D N46 116.3(6) . . ?
N44 C04D H04A 108.2 . . ?
N44 C04D H04B 108.2 . . ?
H04A C04D H04B 107.4 . . ?
N11 C19 H19A 108.9 . . ?
N11 C19 H19B 108.9 . . ?
N12 C19 N11 113.5(6) . . ?
N12 C19 H19A 108.9 . . ?
N12 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N47 C90 N48 113.4(6) . . ?
N47 C90 C89 103.7(7) . . ?
N47 C90 C91 111.2(7) . . ?
N48 C90 C89 102.3(6) . . ?
N48 C90 C91 110.1(7) . . ?
C91 C90 C89 115.8(7) . . ?
N13 C23 C22 102.5(7) . . ?
N13 C23 C25 108.4(7) . . ?
N26 C23 N13 113.1(6) . . ?
N26 C23 C22 103.2(6) . . ?
N26 C23 C25 113.4(8) . . ?
C25 C23 C22 115.8(7) . . ?
N24 C17 N11 114.4(6) . . ?
N24 C17 C16 104.1(6) . . ?
N24 C17 H17 111.6 . . ?
N11 C17 C16 102.9(6) . . ?
N11 C17 H17 111.6 . . ?
C16 C17 H17 111.6 . . ?
N26 C28 N27 114.1(7) . . ?
N26 C28 H28A 108.7 . . ?
N26 C28 H28B 108.7 . . ?
N27 C28 H28A 108.7 . . ?
N27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N24 C20 N25 114.5(6) . . ?
N24 C20 H20A 108.6 . . ?
N24 C20 H20B 108.6 . . ?
N25 C20 H20A 108.6 . . ?
N25 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
N51 C99 N53 113.3(6) . . ?
N51 C99 H99A 108.9 . . ?
N51 C99 H99B 108.9 . . ?
N53 C99 H99A 108.9 . . ?
N53 C99 H99B 108.9 . . ?
H99A C99 H99B 107.7 . . ?
N29 C34 H34A 108.4 . . ?
N29 C34 H34B 108.4 . . ?
N28 C34 N29 115.6(6) . . ?
N28 C34 H34A 108.4 . . ?
N28 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
N30 C40 N31 114.2(6) . . ?
N30 C40 H40A 108.7 . . ?
N30 C40 H40B 108.7 . . ?
N31 C40 H40A 108.7 . . ?
N31 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
N35 C106 N56 113.9(6) . . ?
N35 C106 H10A 108.8 . . ?
N35 C106 H10B 108.8 . . ?
N56 C106 H10A 108.8 . . ?
N56 C106 H10B 108.8 . . ?
H10A C106 H10B 107.7 . . ?
N13 C27 H27A 108.7 . . ?
N13 C27 H27B 108.7 . . ?
N14 C27 N13 114.2(6) . . ?
N14 C27 H27A 108.7 . . ?
N14 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C57 N4 C60 108.7(7) . . ?
N27 C30 C31 103.3(7) . . ?
N27 C30 H30 111.7 . . ?
N14 C30 N27 113.9(7) . . ?
N14 C30 C31 103.9(6) . . ?
N14 C30 H30 111.7 . . ?
C31 C30 H30 111.7 . . ?
N56 C103 H103 111.2 . . ?
N56 C103 C102 102.4(8) . . ?
N55 C103 N56 115.7(7) . . ?
N55 C103 H103 111.2 . . ?
N55 C103 C102 104.6(7) . . ?
C102 C103 H103 111.2 . . ?
N33 C105 H10C 108.6 . . ?
N33 C105 H10D 108.6 . . ?
N55 C105 N33 114.7(7) . . ?
N55 C105 H10C 108.6 . . ?
N55 C105 H10D 108.6 . . ?
H10C C105 H10D 107.6 . . ?
N51 C97 N52 115.9(7) . . ?
N51 C97 C96 104.7(7) . . ?
N51 C97 H97 111.2 . . ?
N52 C97 C96 101.9(7) . . ?
N52 C97 H97 111.2 . . ?
C96 C97 H97 111.2 . . ?
N52 C98 N50 108.1(7) . . ?
O22 C98 N52 127.4(9) . . ?
O22 C98 N50 124.4(9) . . ?
C56 N3 H3 125.5 . . ?
C60 N3 C56 109.0(7) . . ?
C60 N3 H3 125.5 . . ?
C04P C45 H45 120.0 . . ?
C04P C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C04P H04P 120.0 . . ?
C41 C04P C45 120.0 . . ?
C41 C04P H04P 120.0 . . ?
C04P C41 H41 120.0 . . ?
C42 C41 C04P 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
N2 C43 C42 134.5(4) . . ?
N2 C43 C44 105.5(4) . . ?
C44 C43 C42 120.0 . . ?
N1 C44 C45 133.3(4) . . ?
N1 C44 C43 106.7(4) . . ?
C43 C44 C45 120.0 . . ?
N48 C94 H94A 108.7 . . ?
N48 C94 H94B 108.7 . . ?
N50 C94 N48 114.2(7) . . ?
N50 C94 H94A 108.7 . . ?
N50 C94 H94B 108.7 . . ?
H94A C94 H94B 107.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C60 C61 125.9(8) . . ?
N3 C60 N4 108.9(8) . . ?
N3 C60 C61 125.1(8) . . ?
N52 C100 H10E 108.7 . . ?
N52 C100 H10F 108.7 . . ?
N54 C100 N52 114.2(8) . . ?
N54 C100 H10E 108.7 . . ?
N54 C100 H10F 108.7 . . ?
H10E C100 H10F 107.6 . . ?
C68 C71 H71A 109.9 . . ?
C68 C71 H71B 109.2 . . ?
C68 C71 H71C 109.3 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N53 C102 C103 102.5(7) . . ?
N53 C102 H102 111.5 . . ?
N54 C102 N53 115.8(7) . . ?
N54 C102 C103 103.2(8) . . ?
N54 C102 H102 111.5 . . ?
C103 C102 H102 111.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C47 119.5(5) . . ?
C52 C53 C48 120.0 . . ?
C48 C53 C47 120.4(5) . . ?
C53 C48 H48 120.0 . . ?
C53 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C61 C66 H66 120.0 . . ?
C61 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C61 C60 121.0(7) . . ?
C62 C61 C60 119.0(7) . . ?
C62 C61 C66 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
Cl0A Zn1 Cl0F 110.86(18) . . ?
Cl0D Zn1 Cl0A 109.41(17) . . ?
Cl0D Zn1 Cl0F 108.6(2) . . ?
Cl0I Zn1 Cl0A 113.6(2) . . ?
Cl0I Zn1 Cl0D 104.5(2) . . ?
Cl0I Zn1 Cl0F 109.55(18) . . ?
Zn0A Zn1 Cl0A 79.6(8) . . ?
Zn0A Zn1 Cl0D 171.0(8) . . ?
Zn0A Zn1 Cl0F 67.4(7) . . ?
Zn0A Zn1 Cl0I 70.4(7) . . ?
Cl0F Zn0A Cl0A 118.3(3) . . ?
Cl0I Zn0A Cl0A 120.0(3) . . ?
Cl0I Zn0A Cl0F 121.6(3) . . ?
Zn1 Zn0A Cl0A 83.7(8) . . ?
Zn1 Zn0A Cl0F 96.1(8) . . ?
Zn1 Zn0A Cl0I 92.6(8) . . ?
Cl09 Zn2 Cl0E 99.2(3) . . ?
Cl09 Zn2 Cl0G 117.6(3) . . ?
Cl0G Zn2 Cl0E 99.5(3) . . ?
Cl0H Zn2 Cl09 114.4(3) . . ?
Cl0H Zn2 Cl0E 99.3(3) . . ?
Cl0H Zn2 Cl0G 120.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl0A Zn1 Zn0A Cl0F -117.9(3) . . . . ?
Cl0A Zn1 Zn0A Cl0I 119.9(3) . . . . ?
Cl0F Zn1 Zn0A Cl0A 117.9(3) . . . . ?
Cl0F Zn1 Zn0A Cl0I -122.2(4) . . . . ?
Cl0I Zn1 Zn0A Cl0A -119.9(3) . . . . ?
Cl0I Zn1 Zn0A Cl0F 122.2(4) . . . . ?
N23 C16 C17 N24 1.7(7) . . . . ?
N23 C16 C17 N11 121.3(6) . . . . ?
N38 C76 C77 N39 122.9(6) . . . . ?
N38 C76 C77 N41 4.3(7) . . . . ?
N18 C2 C3 N32 -118.2(5) . . . . ?
N18 C2 C3 N7 -0.5(6) . . . . ?
N18 C2 C3 C5 119.5(7) . . . . ?
N46 C89 C90 N47 119.2(6) . . . . ?
N46 C89 C90 N48 1.1(7) . . . . ?
N46 C89 C90 C91 -118.7(7) . . . . ?
N37 C76 C77 N39 1.6(8) . . . . ?
N37 C76 C77 N41 -117.0(6) . . . . ?
N43 C83 C82 N42 114.1(6) . . . . ?
N43 C83 C82 N40 -8.0(7) . . . . ?
N31 C2 C3 N32 -0.8(7) . . . . ?
N31 C2 C3 N7 117.0(6) . . . . ?
N31 C2 C3 C5 -123.1(7) . . . . ?
N10 C16 C17 N24 -117.8(6) . . . . ?
N10 C16 C17 N11 1.8(7) . . . . ?
N16 C36 C37 N30 -124.6(6) . . . . ?
N16 C36 C37 N17 -4.9(7) . . . . ?
N15 C31 C30 N27 117.9(7) . . . . ?
N15 C31 C30 N14 -1.3(8) . . . . ?
N36 C69 C68 N33 -117.5(6) . . . . ?
N36 C69 C68 N35 1.0(6) . . . . ?
N36 C69 C68 C71 121.9(7) . . . . ?
N8 C10 C11 N22 -116.2(6) . . . . ?
N8 C10 C11 N9 5.7(7) . . . . ?
N21 C10 C11 N22 4.0(7) . . . . ?
N21 C10 C11 N9 126.0(6) . . . . ?
N45 C89 C90 N47 1.8(7) . . . . ?
N45 C89 C90 N48 -116.4(6) . . . . ?
N45 C89 C90 C91 123.9(7) . . . . ?
N44 C83 C82 N42 -5.9(7) . . . . ?
N44 C83 C82 N40 -128.0(6) . . . . ?
N12 C22 C23 N13 -0.2(7) . . . . ?
N12 C22 C23 N26 -117.9(6) . . . . ?
N12 C22 C23 C25 117.6(8) . . . . ?
N29 C36 C37 N30 -2.2(7) . . . . ?
N29 C36 C37 N17 117.5(6) . . . . ?
N25 C22 C23 N13 117.7(6) . . . . ?
N25 C22 C23 N26 0.0(7) . . . . ?
N25 C22 C23 C25 -124.5(8) . . . . ?
N34 C69 C68 N33 -0.7(7) . . . . ?
N34 C69 C68 N35 117.8(6) . . . . ?
N34 C69 C68 C71 -121.3(7) . . . . ?
N49 C96 C97 N51 -1.1(8) . . . . ?
N49 C96 C97 N52 -122.2(7) . . . . ?
N28 C31 C30 N27 -2.3(8) . . . . ?
N28 C31 C30 N14 -121.5(7) . . . . ?
C84 N42 C80 N41 -118.3(7) . . . . ?
C84 N42 C82 N40 121.7(7) . . . . ?
C84 N42 C82 C83 8.2(8) . . . . ?
C84 N44 C83 N43 -109.0(7) . . . . ?
C84 N44 C83 C82 2.0(8) . . . . ?
C84 N44 C04D N46 95.0(9) . . . . ?
C1 N18 C2 N31 -108.9(7) . . . . ?
C1 N18 C2 C3 0.4(7) . . . . ?
C1 N18 C2 C4 123.0(8) . . . . ?
C1 N18 C39 N17 95.6(8) . . . . ?
C1 N7 C7 N8 -93.2(8) . . . . ?
C1 N7 C3 N32 110.5(7) . . . . ?
C1 N7 C3 C2 0.4(7) . . . . ?
C1 N7 C3 C5 -123.6(7) . . . . ?
N2 C47 C53 C52 162.8(7) . . . . ?
N2 C47 C53 C48 -20.5(10) . . . . ?
N2 C43 C44 N1 0.8(6) . . . . ?
N2 C43 C44 C45 179.6(5) . . . . ?
C18 N23 C16 N10 114.4(7) . . . . ?
C18 N23 C16 C17 2.5(7) . . . . ?
C18 N23 C14 N22 -116.0(7) . . . . ?
C18 N24 C17 N11 -116.9(7) . . . . ?
C18 N24 C17 C16 -5.4(8) . . . . ?
C18 N24 C20 N25 109.1(8) . . . . ?
N56 C103 C102 N53 -117.2(7) . . . . ?
N56 C103 C102 N54 3.5(8) . . . . ?
C6 N32 C8 N21 97.5(7) . . . . ?
C6 N32 C3 N7 -112.2(7) . . . . ?
C6 N32 C3 C2 -2.2(7) . . . . ?
C6 N32 C3 C5 122.8(8) . . . . ?
C6 N31 C2 N18 112.5(7) . . . . ?
C6 N31 C2 C3 3.6(7) . . . . ?
C6 N31 C2 C4 -121.5(8) . . . . ?
C6 N31 C40 N30 -97.2(8) . . . . ?
C12 N22 C14 N23 118.2(7) . . . . ?
C12 N22 C11 N9 -119.3(7) . . . . ?
C12 N22 C11 C10 -7.2(8) . . . . ?
C12 N21 C8 N32 -103.2(8) . . . . ?
C12 N21 C10 N8 112.8(7) . . . . ?
C12 N21 C10 C11 0.1(8) . . . . ?
N50 C96 C97 N51 117.4(7) . . . . ?
N50 C96 C97 N52 -3.7(8) . . . . ?
N55 C103 C102 N53 3.9(9) . . . . ?
N55 C103 C102 N54 124.6(7) . . . . ?
C35 N17 C37 N30 121.9(7) . . . . ?
C35 N17 C37 C36 9.6(7) . . . . ?
C35 N17 C39 N18 -112.8(7) . . . . ?
C35 N16 C36 N29 -116.0(7) . . . . ?
C35 N16 C36 C37 -1.3(8) . . . . ?
C35 N16 C33 N15 117.9(8) . . . . ?
N1 C47 C53 C52 -15.1(10) . . . . ?
N1 C47 C53 C48 161.6(7) . . . . ?
C75 N39 C77 N41 112.8(7) . . . . ?
C75 N39 C77 C76 2.0(8) . . . . ?
C75 N39 C79 N40 -114.0(8) . . . . ?
C75 N37 C76 N38 -118.0(7) . . . . ?
C75 N37 C76 C77 -4.8(8) . . . . ?
C75 N37 C73 N34 116.1(8) . . . . ?
C67 N33 C68 N35 -114.0(7) . . . . ?
C67 N33 C68 C69 -3.1(8) . . . . ?
C67 N33 C68 C71 119.8(8) . . . . ?
C67 N33 C105 N55 93.8(9) . . . . ?
C67 N34 C69 N36 113.0(7) . . . . ?
C67 N34 C69 C68 4.3(8) . . . . ?
C67 N34 C69 C70 -120.4(7) . . . . ?
C67 N34 C73 N37 -102.8(8) . . . . ?
C38 N30 C37 N17 -113.3(7) . . . . ?
C38 N30 C37 C36 -1.5(8) . . . . ?
C38 N30 C40 N31 103.3(8) . . . . ?
C38 N29 C36 N16 121.0(7) . . . . ?
C38 N29 C36 C37 5.4(8) . . . . ?
C38 N29 C34 N28 -123.5(8) . . . . ?
C87 N47 C93 N49 -100.3(8) . . . . ?
C87 N47 C90 N48 110.1(8) . . . . ?
C87 N47 C90 C89 0.0(8) . . . . ?
C87 N47 C90 C91 -125.0(8) . . . . ?
C87 N45 C85 N43 93.3(8) . . . . ?
C87 N45 C89 N46 -113.5(7) . . . . ?
C87 N45 C89 C90 -3.2(7) . . . . ?
C87 N45 C89 C88 120.2(7) . . . . ?
C26 N26 C23 N13 -110.9(7) . . . . ?
C26 N26 C23 C22 -0.8(8) . . . . ?
C26 N26 C23 C25 125.2(8) . . . . ?
C26 N26 C28 N27 91.5(9) . . . . ?
C26 N25 C22 N12 110.8(8) . . . . ?
C26 N25 C22 C23 0.8(8) . . . . ?
C26 N25 C22 C24 -123.1(8) . . . . ?
C26 N25 C20 N24 -96.1(8) . . . . ?
C32 N27 C28 N26 -106.3(9) . . . . ?
C32 N27 C30 N14 117.8(8) . . . . ?
C32 N27 C30 C31 5.8(9) . . . . ?
C32 N28 C31 N15 -113.9(8) . . . . ?
C32 N28 C31 C30 -1.8(8) . . . . ?
C32 N28 C34 N29 114.3(8) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C56 C57 N4 C60 3.2(9) . . . . ?
C56 N3 C60 N4 -1.7(12) . . . . ?
C56 N3 C60 C61 178.8(8) . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C57 C56 N3 C60 3.6(9) . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C57 N4 C60 N3 -1.0(12) . . . . ?
C57 N4 C60 C61 178.4(8) . . . . ?
C58 C57 N4 C60 -177.4(6) . . . . ?
C58 C59 C54 C55 0.0 . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C56 C57 N4 179.5(6) . . . . ?
C55 C56 N3 C60 179.2(6) . . . . ?
C9 N8 C10 N21 -120.6(7) . . . . ?
C9 N8 C10 C11 -8.1(8) . . . . ?
C9 N8 C7 N7 108.9(8) . . . . ?
C9 N9 C11 N22 110.9(8) . . . . ?
C9 N9 C11 C10 -1.8(8) . . . . ?
C9 N9 C13 N10 -110.3(8) . . . . ?
C85 N43 C83 N44 -78.4(9) . . . . ?
C85 N43 C83 C82 170.2(7) . . . . ?
C85 N43 C81 O17 10.5(12) . . . . ?
C85 N43 C81 N40 -169.1(7) . . . . ?
C85 N45 C87 O19 4.0(11) . . . . ?
C85 N45 C87 N47 -176.6(6) . . . . ?
C85 N45 C89 N46 66.6(8) . . . . ?
C85 N45 C89 C90 176.9(6) . . . . ?
C85 N45 C89 C88 -59.8(9) . . . . ?
C76 N38 C78 O16 174.4(7) . . . . ?
C76 N38 C78 N41 -6.5(8) . . . . ?
C76 N38 C74 N36 84.9(9) . . . . ?
C76 N37 C75 O15 -172.4(7) . . . . ?
C76 N37 C75 N39 6.1(8) . . . . ?
C76 N37 C73 N34 -86.0(9) . . . . ?
C78 N41 C77 N39 -119.7(7) . . . . ?
C78 N41 C77 C76 -8.6(8) . . . . ?
C78 N41 C80 N42 118.9(7) . . . . ?
C78 N38 C76 N37 114.0(7) . . . . ?
C78 N38 C76 C77 1.1(8) . . . . ?
C78 N38 C74 N36 -112.2(8) . . . . ?
C21 N13 C23 N26 114.5(7) . . . . ?
C21 N13 C23 C22 4.0(8) . . . . ?
C21 N13 C23 C25 -118.9(8) . . . . ?
C21 N13 C27 N14 -97.1(9) . . . . ?
C21 N12 C22 N25 -113.2(7) . . . . ?
C21 N12 C22 C23 -3.7(8) . . . . ?
C21 N12 C22 C24 120.7(7) . . . . ?
C21 N12 C19 N11 100.2(8) . . . . ?
C89 N46 C92 O20 174.8(7) . . . . ?
C89 N46 C92 N48 -2.7(9) . . . . ?
C89 N46 C04D N44 90.7(9) . . . . ?
C89 N45 C87 O19 -175.9(6) . . . . ?
C89 N45 C87 N47 3.4(8) . . . . ?
C89 N45 C85 N43 -86.8(8) . . . . ?
C77 N39 C75 O15 173.6(7) . . . . ?
C77 N39 C75 N37 -4.9(8) . . . . ?
C77 N39 C79 N40 84.0(9) . . . . ?
C77 N41 C78 O16 -171.3(7) . . . . ?
C77 N41 C78 N38 9.6(8) . . . . ?
C77 N41 C80 N42 -85.6(8) . . . . ?
C16 N23 C18 O6 173.1(7) . . . . ?
C16 N23 C18 N24 -6.0(8) . . . . ?
C16 N23 C14 N22 82.0(8) . . . . ?
C16 N10 C15 O5 -171.8(7) . . . . ?
C16 N10 C15 N11 10.0(8) . . . . ?
C16 N10 C13 N9 -84.8(9) . . . . ?
C2 N18 C1 O1 -178.8(6) . . . . ?
C2 N18 C1 N7 -0.1(7) . . . . ?
C2 N18 C39 N17 -83.3(8) . . . . ?
C2 N31 C6 O2 174.7(6) . . . . ?
C2 N31 C6 N32 -5.1(8) . . . . ?
C2 N31 C40 N30 92.8(8) . . . . ?
C36 N16 C35 O11 -171.0(7) . . . . ?
C36 N16 C35 N17 7.3(8) . . . . ?
C36 N16 C33 N15 -81.6(9) . . . . ?
C36 N29 C38 O12 173.8(7) . . . . ?
C36 N29 C38 N30 -6.5(8) . . . . ?
C36 N29 C34 N28 80.2(10) . . . . ?
C74 N38 C76 N37 -81.4(8) . . . . ?
C74 N38 C76 C77 165.6(6) . . . . ?
C74 N38 C78 O16 9.9(11) . . . . ?
C74 N38 C78 N41 -171.0(6) . . . . ?
C74 N36 C72 O14 -3.5(11) . . . . ?
C74 N36 C72 N35 175.3(6) . . . . ?
C74 N36 C69 N34 76.6(9) . . . . ?
C74 N36 C69 C68 -174.0(6) . . . . ?
C74 N36 C69 C70 -49.3(10) . . . . ?
C83 N43 C85 N45 94.3(9) . . . . ?
C83 N43 C81 O17 169.7(7) . . . . ?
C83 N43 C81 N40 -9.9(9) . . . . ?
C83 N44 C84 O18 -174.7(7) . . . . ?
C83 N44 C84 N42 3.1(8) . . . . ?
C83 N44 C04D N46 -84.6(9) . . . . ?
C29 N15 C33 N16 -116.7(8) . . . . ?
C29 N15 C31 N28 116.1(8) . . . . ?
C29 N15 C31 C30 3.3(8) . . . . ?
C29 N14 C27 N13 101.7(9) . . . . ?
C29 N14 C30 N27 -112.7(7) . . . . ?
C29 N14 C30 C31 -1.1(9) . . . . ?
C72 N36 C74 N38 103.5(8) . . . . ?
C72 N36 C69 N34 -112.1(7) . . . . ?
C72 N36 C69 C68 -2.8(7) . . . . ?
C72 N36 C69 C70 121.9(8) . . . . ?
C72 N35 C68 N33 111.6(7) . . . . ?
C72 N35 C68 C69 1.0(7) . . . . ?
C72 N35 C68 C71 -122.2(8) . . . . ?
C72 N35 C106 N56 -92.1(9) . . . . ?
C8 N32 C6 O2 -2.4(10) . . . . ?
C8 N32 C6 N31 177.4(5) . . . . ?
C8 N32 C3 N7 75.8(9) . . . . ?
C8 N32 C3 C2 -174.3(6) . . . . ?
C8 N32 C3 C5 -49.2(11) . . . . ?
C8 N21 C12 O4 1.1(11) . . . . ?
C8 N21 C12 N22 -178.9(6) . . . . ?
C8 N21 C10 N8 -72.9(9) . . . . ?
C8 N21 C10 C11 174.4(6) . . . . ?
C95 N51 C99 N53 -117.7(9) . . . . ?
C95 N51 C97 N52 117.6(8) . . . . ?
C95 N51 C97 C96 6.2(8) . . . . ?
C95 N49 C96 N50 -115.6(8) . . . . ?
C95 N49 C96 C97 -4.4(8) . . . . ?
C95 N49 C93 N47 116.3(8) . . . . ?
C10 N8 C9 O3 -169.2(7) . . . . ?
C10 N8 C9 N9 7.2(8) . . . . ?
C10 N8 C7 N7 -91.6(8) . . . . ?
C10 N21 C12 O4 175.6(6) . . . . ?
C10 N21 C12 N22 -4.4(8) . . . . ?
C10 N21 C8 N32 83.2(9) . . . . ?
C69 N36 C74 N38 -85.9(8) . . . . ?
C69 N36 C72 O14 -175.3(7) . . . . ?
C69 N36 C72 N35 3.6(8) . . . . ?
C69 N34 C67 O13 174.0(7) . . . . ?
C69 N34 C67 N33 -6.6(8) . . . . ?
C69 N34 C73 N37 86.2(9) . . . . ?
C80 N42 C84 O18 11.1(11) . . . . ?
C80 N42 C84 N44 -166.6(6) . . . . ?
C80 N42 C82 N40 -79.6(9) . . . . ?
C80 N42 C82 C83 166.8(6) . . . . ?
C80 N41 C78 O16 -13.3(11) . . . . ?
C80 N41 C78 N38 167.6(6) . . . . ?
C80 N41 C77 N39 82.7(8) . . . . ?
C80 N41 C77 C76 -166.2(6) . . . . ?
C14 N23 C18 O6 9.6(11) . . . . ?
C14 N23 C18 N24 -169.5(6) . . . . ?
C14 N23 C16 N10 -82.0(8) . . . . ?
C14 N23 C16 C17 166.1(6) . . . . ?
C14 N22 C12 O4 -13.0(11) . . . . ?
C14 N22 C12 N21 166.9(6) . . . . ?
C14 N22 C11 N9 81.9(9) . . . . ?
C14 N22 C11 C10 -166.0(6) . . . . ?
C7 N8 C9 O3 -7.6(12) . . . . ?
C7 N8 C9 N9 168.8(7) . . . . ?
C7 N8 C10 N21 77.6(9) . . . . ?
C7 N8 C10 C11 -169.9(7) . . . . ?
C7 N7 C1 O1 -3.0(10) . . . . ?
C7 N7 C1 N18 178.4(6) . . . . ?
C7 N7 C3 N32 -68.1(9) . . . . ?
C7 N7 C3 C2 -178.1(6) . . . . ?
C7 N7 C3 C5 57.9(9) . . . . ?
C81 N43 C85 N45 -108.7(8) . . . . ?
C81 N43 C83 N44 122.4(7) . . . . ?
C81 N43 C83 C82 11.0(8) . . . . ?
C81 N40 C82 N42 -110.6(8) . . . . ?
C81 N40 C82 C83 2.8(8) . . . . ?
C81 N40 C79 N39 107.8(8) . . . . ?
C22 N12 C21 O7 -176.2(7) . . . . ?
C22 N12 C21 N13 6.6(8) . . . . ?
C22 N12 C19 N11 -90.0(9) . . . . ?
C22 N25 C26 O8 175.2(7) . . . . ?
C22 N25 C26 N26 -1.4(8) . . . . ?
C22 N25 C20 N24 84.2(9) . . . . ?
C11 N22 C12 O4 -172.5(7) . . . . ?
C11 N22 C12 N21 7.5(8) . . . . ?
C11 N22 C14 N23 -84.4(8) . . . . ?
C11 N9 C9 O3 173.1(8) . . . . ?
C11 N9 C9 N8 -3.2(9) . . . . ?
C11 N9 C13 N10 78.6(9) . . . . ?
C15 N11 C19 N12 -109.4(8) . . . . ?
C15 N11 C17 N24 116.3(7) . . . . ?
C15 N11 C17 C16 4.2(8) . . . . ?
C15 N10 C16 N23 -117.9(7) . . . . ?
C15 N10 C16 C17 -7.3(8) . . . . ?
C15 N10 C13 N9 120.8(8) . . . . ?
C82 N42 C84 O18 170.3(7) . . . . ?
C82 N42 C84 N44 -7.4(8) . . . . ?
C82 N42 C80 N41 85.2(8) . . . . ?
C82 N40 C81 O17 -175.6(7) . . . . ?
C82 N40 C81 N43 4.0(9) . . . . ?
C82 N40 C79 N39 -79.3(10) . . . . ?
C33 N16 C35 O11 -8.3(11) . . . . ?
C33 N16 C35 N17 170.1(6) . . . . ?
C33 N16 C36 N29 81.7(9) . . . . ?
C33 N16 C36 C37 -163.6(6) . . . . ?
C33 N15 C29 O9 10.7(12) . . . . ?
C33 N15 C29 N14 -167.0(6) . . . . ?
C33 N15 C31 N28 -81.6(9) . . . . ?
C33 N15 C31 C30 165.6(7) . . . . ?
C104 N56 C106 N35 105.6(9) . . . . ?
C104 N56 C103 N55 -120.0(8) . . . . ?
C104 N56 C103 C102 -6.8(8) . . . . ?
C104 N54 C100 N52 -107.5(10) . . . . ?
C104 N54 C102 N53 111.8(9) . . . . ?
C104 N54 C102 C103 0.6(9) . . . . ?
C37 N30 C38 O12 -175.4(8) . . . . ?
C37 N30 C38 N29 5.0(9) . . . . ?
C37 N30 C40 N31 -84.3(9) . . . . ?
C37 N17 C35 O11 167.6(7) . . . . ?
C37 N17 C35 N16 -10.8(8) . . . . ?
C37 N17 C39 N18 92.1(9) . . . . ?
C101 N53 C99 N51 113.8(9) . . . . ?
C101 N53 C102 N54 -117.0(9) . . . . ?
C101 N53 C102 C103 -5.4(9) . . . . ?
C101 N55 C103 N56 110.5(8) . . . . ?
C101 N55 C103 C102 -1.4(9) . . . . ?
C101 N55 C105 N33 -95.7(10) . . . . ?
C68 N33 C67 O13 -174.5(7) . . . . ?
C68 N33 C67 N34 6.1(8) . . . . ?
C68 N33 C105 N55 -93.2(9) . . . . ?
C68 N35 C72 O14 176.0(7) . . . . ?
C68 N35 C72 N36 -2.9(8) . . . . ?
C68 N35 C106 N56 85.7(9) . . . . ?
C47 N2 C43 C42 179.7(5) . . . . ?
C47 N2 C43 C44 0.2(7) . . . . ?
C47 N1 C44 C45 180.0(5) . . . . ?
C47 N1 C44 C43 -1.5(7) . . . . ?
C47 C53 C48 C49 -176.7(6) . . . . ?
C79 N39 C75 O15 9.7(12) . . . . ?
C79 N39 C75 N37 -168.8(6) . . . . ?
C79 N39 C77 N41 -83.8(9) . . . . ?
C79 N39 C77 C76 165.4(7) . . . . ?
C79 N40 C81 O17 -1.6(12) . . . . ?
C79 N40 C81 N43 177.9(6) . . . . ?
C79 N40 C82 N42 75.8(10) . . . . ?
C79 N40 C82 C83 -170.7(7) . . . . ?
C96 N49 C95 O21 -171.6(7) . . . . ?
C96 N49 C95 N51 8.6(9) . . . . ?
C96 N49 C93 N47 -85.7(9) . . . . ?
C96 N50 C98 N52 -7.4(10) . . . . ?
C96 N50 C98 O22 174.9(9) . . . . ?
C96 N50 C94 N48 85.7(10) . . . . ?
C31 N15 C29 O9 173.7(7) . . . . ?
C31 N15 C29 N14 -4.0(8) . . . . ?
C31 N15 C33 N16 82.3(9) . . . . ?
C31 N28 C32 O10 -174.0(8) . . . . ?
C31 N28 C32 N27 5.5(9) . . . . ?
C31 N28 C34 N29 -81.2(10) . . . . ?
C3 N32 C6 O2 -175.3(7) . . . . ?
C3 N32 C6 N31 4.5(8) . . . . ?
C3 N32 C8 N21 -90.8(8) . . . . ?
C3 N7 C1 O1 178.4(6) . . . . ?
C3 N7 C1 N18 -0.2(8) . . . . ?
C3 N7 C7 N8 85.3(9) . . . . ?
C73 N37 C75 O15 -12.8(12) . . . . ?
C73 N37 C75 N39 165.7(7) . . . . ?
C73 N37 C76 N38 82.1(9) . . . . ?
C73 N37 C76 C77 -164.7(7) . . . . ?
C73 N34 C67 O13 1.8(11) . . . . ?
C73 N34 C67 N33 -178.7(6) . . . . ?
C73 N34 C69 N36 -75.3(9) . . . . ?
C73 N34 C69 C68 176.1(6) . . . . ?
C73 N34 C69 C70 51.4(9) . . . . ?
C39 N17 C35 O11 9.8(12) . . . . ?
C39 N17 C35 N16 -168.6(6) . . . . ?
C39 N17 C37 N30 -80.9(9) . . . . ?
C39 N17 C37 C36 166.9(6) . . . . ?
C39 N18 C1 O1 2.2(10) . . . . ?
C39 N18 C1 N7 -179.2(6) . . . . ?
C39 N18 C2 N31 70.1(9) . . . . ?
C39 N18 C2 C3 179.4(6) . . . . ?
C39 N18 C2 C4 -58.0(9) . . . . ?
C93 N47 C87 O19 1.9(11) . . . . ?
C93 N47 C87 N45 -177.5(6) . . . . ?
C93 N47 C90 N48 -74.8(10) . . . . ?
C93 N47 C90 C89 175.1(6) . . . . ?
C93 N47 C90 C91 50.0(10) . . . . ?
C93 N49 C95 O21 -11.9(12) . . . . ?
C93 N49 C95 N51 168.4(7) . . . . ?
C93 N49 C96 N50 84.1(9) . . . . ?
C93 N49 C96 C97 -164.8(7) . . . . ?
C13 N10 C16 N23 85.5(8) . . . . ?
C13 N10 C16 C17 -163.9(6) . . . . ?
C13 N10 C15 O5 -15.0(12) . . . . ?
C13 N10 C15 N11 166.8(6) . . . . ?
C13 N9 C9 O3 1.1(12) . . . . ?
C13 N9 C9 N8 -175.2(6) . . . . ?
C13 N9 C11 N22 -77.4(9) . . . . ?
C13 N9 C11 C10 169.9(7) . . . . ?
C92 N46 C89 N45 109.8(7) . . . . ?
C92 N46 C89 C90 0.9(8) . . . . ?
C92 N46 C89 C88 -124.5(8) . . . . ?
C92 N46 C04D N44 -90.1(9) . . . . ?
C92 N48 C90 N47 -113.7(8) . . . . ?
C92 N48 C90 C89 -2.7(8) . . . . ?
C92 N48 C90 C91 120.9(8) . . . . ?
C92 N48 C94 N50 105.1(9) . . . . ?
C04D N46 C89 N45 -70.9(9) . . . . ?
C04D N46 C89 C90 -179.9(7) . . . . ?
C04D N46 C89 C88 54.7(10) . . . . ?
C04D N46 C92 O20 -4.5(12) . . . . ?
C04D N46 C92 N48 178.0(7) . . . . ?
C04D N44 C84 O18 5.7(12) . . . . ?
C04D N44 C84 N42 -176.5(7) . . . . ?
C04D N44 C83 N43 70.6(9) . . . . ?
C04D N44 C83 C82 -178.4(7) . . . . ?
C19 N11 C15 O5 5.7(12) . . . . ?
C19 N11 C15 N10 -176.1(7) . . . . ?
C19 N11 C17 N24 -76.3(9) . . . . ?
C19 N11 C17 C16 171.5(7) . . . . ?
C19 N12 C21 O7 -5.1(11) . . . . ?
C19 N12 C21 N13 177.6(6) . . . . ?
C19 N12 C22 N25 76.2(10) . . . . ?
C19 N12 C22 C23 -174.3(7) . . . . ?
C19 N12 C22 C24 -49.9(9) . . . . ?
C90 N47 C87 O19 177.3(6) . . . . ?
C90 N47 C87 N45 -2.1(8) . . . . ?
C90 N47 C93 N49 85.1(10) . . . . ?
C90 N48 C92 O20 -174.0(7) . . . . ?
C90 N48 C92 N46 3.5(9) . . . . ?
C90 N48 C94 N50 -83.8(11) . . . . ?
C23 N13 C21 O7 176.2(7) . . . . ?
C23 N13 C21 N12 -6.7(8) . . . . ?
C23 N13 C27 N14 91.2(10) . . . . ?
C23 N26 C26 O8 -175.2(7) . . . . ?
C23 N26 C26 N25 1.4(8) . . . . ?
C23 N26 C28 N27 -84.9(10) . . . . ?
C17 N24 C18 O6 -171.9(7) . . . . ?
C17 N24 C18 N23 7.2(8) . . . . ?
C17 N24 C20 N25 -91.4(9) . . . . ?
C17 N11 C15 O5 173.0(8) . . . . ?
C17 N11 C15 N10 -8.8(8) . . . . ?
C17 N11 C19 N12 84.6(9) . . . . ?
C28 N26 C26 O8 8.0(11) . . . . ?
C28 N26 C26 N25 -175.4(6) . . . . ?
C28 N26 C23 N13 65.8(10) . . . . ?
C28 N26 C23 C22 175.8(7) . . . . ?
C28 N26 C23 C25 -58.1(10) . . . . ?
C28 N27 C32 O10 11.4(13) . . . . ?
C28 N27 C32 N28 -168.2(7) . . . . ?
C28 N27 C30 N14 -80.8(9) . . . . ?
C28 N27 C30 C31 167.2(7) . . . . ?
C20 N24 C18 O6 -10.6(11) . . . . ?
C20 N24 C18 N23 168.6(6) . . . . ?
C20 N24 C17 N11 81.7(9) . . . . ?
C20 N24 C17 C16 -166.9(6) . . . . ?
C20 N25 C26 O8 -4.5(11) . . . . ?
C20 N25 C26 N26 178.9(6) . . . . ?
C20 N25 C22 N12 -69.5(9) . . . . ?
C20 N25 C22 C23 -179.5(6) . . . . ?
C20 N25 C22 C24 56.6(10) . . . . ?
C99 N51 C95 O21 11.3(12) . . . . ?
C99 N51 C95 N49 -169.0(7) . . . . ?
C99 N51 C97 N52 -82.4(9) . . . . ?
C99 N51 C97 C96 166.2(6) . . . . ?
C99 N53 C101 O00Z -8.9(13) . . . . ?
C99 N53 C101 N55 167.6(7) . . . . ?
C99 N53 C102 N54 80.4(10) . . . . ?
C99 N53 C102 C103 -168.0(7) . . . . ?
C34 N29 C38 O12 14.8(12) . . . . ?
C34 N29 C38 N30 -165.5(7) . . . . ?
C34 N29 C36 N16 -80.5(9) . . . . ?
C34 N29 C36 C37 163.9(7) . . . . ?
C34 N28 C32 O10 -7.6(12) . . . . ?
C34 N28 C32 N27 172.0(7) . . . . ?
C34 N28 C31 N15 80.3(10) . . . . ?
C34 N28 C31 C30 -167.6(7) . . . . ?
C40 N30 C38 O12 -2.2(13) . . . . ?
C40 N30 C38 N29 178.2(7) . . . . ?
C40 N30 C37 N17 73.4(9) . . . . ?
C40 N30 C37 C36 -174.8(7) . . . . ?
C40 N31 C6 O2 3.5(10) . . . . ?
C40 N31 C6 N32 -176.2(6) . . . . ?
C40 N31 C2 N18 -76.9(9) . . . . ?
C40 N31 C2 C3 174.2(6) . . . . ?
C40 N31 C2 C4 49.1(10) . . . . ?
C106 N35 C72 O14 -5.9(11) . . . . ?
C106 N35 C72 N36 175.2(6) . . . . ?
C106 N35 C68 N33 -66.4(9) . . . . ?
C106 N35 C68 C69 -177.0(6) . . . . ?
C106 N35 C68 C71 59.8(10) . . . . ?
C106 N56 C104 O24 -9.4(13) . . . . ?
C106 N56 C104 N54 171.0(7) . . . . ?
C106 N56 C103 N55 76.7(9) . . . . ?
C106 N56 C103 C102 -170.1(7) . . . . ?
C27 N13 C21 O7 3.3(11) . . . . ?
C27 N13 C21 N12 -179.6(6) . . . . ?
C27 N13 C23 N26 -73.1(9) . . . . ?
C27 N13 C23 C22 176.4(7) . . . . ?
C27 N13 C23 C25 53.5(11) . . . . ?
C27 N14 C29 O9 -0.3(12) . . . . ?
C27 N14 C29 N15 177.5(6) . . . . ?
C27 N14 C30 N27 73.1(10) . . . . ?
C27 N14 C30 C31 -175.3(7) . . . . ?
N4 C57 C58 C59 -179.4(8) . . . . ?
N4 C60 C61 C66 17.6(13) . . . . ?
N4 C60 C61 C62 -162.3(9) . . . . ?
C30 N27 C32 O10 172.4(7) . . . . ?
C30 N27 C32 N28 -7.2(9) . . . . ?
C30 N27 C28 N26 94.5(9) . . . . ?
C30 N14 C29 O9 -174.6(7) . . . . ?
C30 N14 C29 N15 3.1(8) . . . . ?
C30 N14 C27 N13 -84.6(10) . . . . ?
C103 N56 C104 O24 -172.6(8) . . . . ?
C103 N56 C104 N54 7.7(9) . . . . ?
C103 N56 C106 N35 -92.8(9) . . . . ?
C103 N55 C101 O00Z 174.4(8) . . . . ?
C103 N55 C101 N53 -2.1(10) . . . . ?
C103 N55 C105 N33 86.1(10) . . . . ?
C105 N33 C67 O13 -0.6(11) . . . . ?
C105 N33 C67 N34 179.9(6) . . . . ?
C105 N33 C68 N35 72.5(9) . . . . ?
C105 N33 C68 C69 -176.6(7) . . . . ?
C105 N33 C68 C71 -53.7(11) . . . . ?
C105 N55 C101 O00Z -4.0(13) . . . . ?
C105 N55 C101 N53 179.4(7) . . . . ?
C105 N55 C103 N56 -71.0(10) . . . . ?
C105 N55 C103 C102 177.1(7) . . . . ?
C97 N51 C95 O21 170.9(7) . . . . ?
C97 N51 C95 N49 -9.4(9) . . . . ?
C97 N51 C99 N53 84.8(10) . . . . ?
C97 N52 C98 O22 -177.6(9) . . . . ?
C97 N52 C98 N50 4.8(10) . . . . ?
C97 N52 C100 N54 -86.5(11) . . . . ?
C98 N52 C97 N51 -113.5(9) . . . . ?
C98 N52 C97 C96 -0.6(9) . . . . ?
C98 N52 C100 N54 111.9(10) . . . . ?
C98 N50 C96 N49 116.6(8) . . . . ?
C98 N50 C96 C97 6.8(9) . . . . ?
C98 N50 C94 N48 -117.6(9) . . . . ?
N3 C56 C57 C58 176.3(7) . . . . ?
N3 C56 C57 N4 -4.2(7) . . . . ?
N3 C56 C55 C54 -175.1(9) . . . . ?
N3 C60 C61 C66 -163.0(9) . . . . ?
N3 C60 C61 C62 17.1(13) . . . . ?
C45 C04P C41 C42 0.0 . . . . ?
C04P C45 C44 N1 178.4(7) . . . . ?
C04P C45 C44 C43 0.0 . . . . ?
C04P C41 C42 C43 0.0 . . . . ?
C41 C42 C43 N2 -179.4(7) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 N1 -178.8(5) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 N2 C47 N1 -1.1(9) . . . . ?
C43 N2 C47 C53 -179.2(7) . . . . ?
C44 N1 C47 N2 1.6(9) . . . . ?
C44 N1 C47 C53 179.9(6) . . . . ?
C44 C45 C04P C41 0.0 . . . . ?
C94 N48 C92 O20 -1.6(12) . . . . ?
C94 N48 C92 N46 175.9(7) . . . . ?
C94 N48 C90 N47 74.5(10) . . . . ?
C94 N48 C90 C89 -174.5(7) . . . . ?
C94 N48 C90 C91 -50.9(11) . . . . ?
C94 N50 C96 N49 -84.3(9) . . . . ?
C94 N50 C96 C97 165.9(7) . . . . ?
C94 N50 C98 N52 -166.4(8) . . . . ?
C94 N50 C98 O22 15.9(14) . . . . ?
C70 C69 C68 N33 120.5(7) . . . . ?
C70 C69 C68 N35 -121.0(7) . . . . ?
C70 C69 C68 C71 -0.1(10) . . . . ?
C60 C61 C62 C63 179.9(8) . . . . ?
C100 N52 C97 N51 83.6(10) . . . . ?
C100 N52 C97 C96 -163.4(7) . . . . ?
C100 N52 C98 O22 -14.7(15) . . . . ?
C100 N52 C98 N50 167.7(8) . . . . ?
C100 N54 C104 O24 4.7(13) . . . . ?
C100 N54 C104 N56 -175.7(8) . . . . ?
C100 N54 C102 N53 -77.2(11) . . . . ?
C100 N54 C102 C103 171.7(7) . . . . ?
C102 N53 C101 O00Z -171.6(8) . . . . ?
C102 N53 C101 N55 5.0(10) . . . . ?
C102 N53 C99 N51 -85.7(10) . . . . ?
C102 N54 C104 O24 175.3(7) . . . . ?
C102 N54 C104 N56 -5.0(9) . . . . ?
C102 N54 C100 N52 82.9(11) . . . . ?
C24 C22 C23 N13 -121.6(7) . . . . ?
C24 C22 C23 N26 120.8(7) . . . . ?
C24 C22 C23 C25 -3.8(11) . . . . ?
C88 C89 C90 N47 -117.9(8) . . . . ?
C88 C89 C90 N48 123.9(7) . . . . ?
C88 C89 C90 C91 4.1(10) . . . . ?
C4 C2 C3 N32 123.2(6) . . . . ?
C4 C2 C3 N7 -119.0(7) . . . . ?
C4 C2 C3 C5 0.9(9) . . . . ?
C51 C52 C53 C47 176.7(6) . . . . ?
C51 C52 C53 C48 0.0 . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C52 C53 C48 C49 0.0 . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C66 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C65 C66 C61 C60 -179.9(8) . . . . ?
C65 C66 C61 C62 0.0 . . . . ?

_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 0.500 0.000 0.500 1861.9 512.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
