# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_p21c_a
_database_code_depnum_ccdc_archive 'CCDC 2176492'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2022-06-02 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C90 H54 N12 Zn2, 4[ClO4], 7.5[CH3CN], 6[H2O]'
_chemical_formula_sum            'C210 H178 Cl8 N39 O44 Zn4'
_chemical_formula_weight         4496.98
_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'
Zn Zn 0.2839 1.4301 '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'
Cl Cl 0.1484 0.1585 '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.
;
# start Validation Reply Form
_vrf_PLAT029_p21c_a              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.929 Why?  
RESPONSE: crystals were too small and poor diffraction. data collected using Australaian synchrotron MX2 beamline. 
;
_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                   32.060(6)
_cell_length_b                   15.235(3)
_cell_length_c                   45.929(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.67(3)
_cell_angle_gamma                90
_cell_volume                     22432(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    311386
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.097
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             9276
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   26.372
_exptl_transmission_factor_min   1.097
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            275661
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.220
_diffrn_reflns_theta_max         25.220
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28889
_reflns_number_total             37610
_reflns_special_details          
;
 A solvent mask was calculated and 3366 electrons were found in a volume of 11111Å³ in 2 voids per unit cell. 
 This is consistent with the presence of 8[ClO4], 15[CH3CN], 12[H2O] per Asymmetric Unit which account for 2888 electrons per unit cell. 
 however, these were included in the refined formula unit.
 
 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       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1873
_refine_ls_number_reflns         37610
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.1482
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3990
_refine_ls_wR_factor_ref         0.4126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N10) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.00005
3.a Aromatic/amide H refined with riding coordinates:
 C167(H167), C27(H27), C100(H100), C23(H23), C70(H70), C143(H143), C78(H78),
 C40(H40), C157(H157), C158(H158), C160(H160), C37(H37), C24(H24), C22(H22),
 C83(H83), C144(H144), C17(H17), C172(H172), C135(H135), C75(H75), C84(H84),
 C62(H62), C53(H53), C7(H7), C52(H52), C112(H112), C31(H31), C114(H114),
 C107(H107), C38(H38), C32(H32), C102(H102), C61(H61), C68(H68), C54(H54),
 C94(H94), C12(H12), C45(H45), C162(H162), C113(H113), C64(H64), C82(H82),
 C147(H147), C91(H91), C67(H67), C142(H142), C98(H98), C127(H127), C97(H97),
 C10(H10), C150(H150), C4(H4), C63(H63), C130(H130), C138(H138), C8(H8),
 C120(H120), C48(H48), C0AA(H0AA), C92(H92), C128(H128), C173(H173), C90(H90),
 C154(H154), C28(H28), C149(H149), C151(H151), C152(H152), C119(H119), C60(H60),
  C148(H148), C177(H177), C124(H124), C1(H1), C34(H34), C174(H174), C123(H123),
 C59(H59), C93(H93), C57(H57), C33(H33), C118(H118), C2(H2), C121(H121),
 C153(H153), C30(H30), C3(H3), C89(H89), C58(H58), C122(H122), C87(H87),
 C117(H117), C180(H180), C179(H179), C88(H88), C178(H178)
3.b :
 C110(H110), C165(H165), C170(H170), C80(H80), C15(H15), C74(H74), C105(H105),
 C44(H44), C134(H134), C140(H140), C20(H20), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn3 Zn 0.90993(3) 0.10466(7) 0.79119(2) 0.0400(3) Uani 1 1 d . . . . .
Zn1 Zn 0.58727(3) 1.20465(6) 0.79356(2) 0.0409(3) Uani 1 1 d . . . . .
Zn4 Zn 0.90143(3) 0.30035(7) 0.53440(2) 0.0434(3) Uani 1 1 d . . . . .
Zn2 Zn 0.61898(3) 0.98024(7) 0.54116(2) 0.0441(3) Uani 1 1 d . . . . .
N6 N 0.5945(2) 1.0697(4) 0.77934(15) 0.0328(15) Uani 1 1 d . . . . .
N2 N 0.5380(2) 1.2282(4) 0.76111(16) 0.0381(16) Uani 1 1 d . . . . .
N19 N 0.9368(2) 0.3687(5) 0.56916(15) 0.0441(18) Uani 1 1 d . . . . .
N12 N 0.5821(2) 0.9099(4) 0.57283(17) 0.0384(16) Uani 1 1 d . . . . .
N13 N 0.9678(2) 0.1198(5) 0.81611(17) 0.0433(18) Uani 1 1 d . . . . .
N16 N 0.9606(2) 0.0740(5) 0.76006(16) 0.0423(17) Uani 1 1 d . . . . .
N14 N 0.8683(2) 0.1655(5) 0.82191(15) 0.0421(17) Uani 1 1 d . . . . .
N3 N 0.6361(3) 1.2449(5) 0.76445(17) 0.0470(19) Uani 1 1 d . . . . .
N9 N 0.5935(3) 1.1064(5) 0.55587(16) 0.0442(18) Uani 1 1 d . . . . .
N21 N 0.8471(2) 0.2984(5) 0.56205(15) 0.0429(17) Uani 1 1 d . . . . .
N17 N 0.8641(3) 0.0569(5) 0.76001(16) 0.0494(19) Uani 1 1 d . . . . .
N4 N 0.6282(3) 1.1509(5) 0.82702(18) 0.050(2) Uani 1 1 d . . . . .
N8 N 0.5660(2) 0.9375(5) 0.51705(17) 0.0441(17) Uani 1 1 d . . . . .
N15 N 0.9068(2) 0.2388(5) 0.77653(16) 0.0408(17) Uani 1 1 d . . . . .
N10 N 0.6723(2) 0.9892(5) 0.57058(15) 0.0383(13) Uani 1 1 d . U . . .
N11 N 0.6596(2) 0.8732(5) 0.52791(17) 0.0431(17) Uani 1 1 d . . . . .
N5 N 0.5293(3) 1.1873(5) 0.81691(17) 0.050(2) Uani 1 1 d . . . . .
N1 N 0.6007(2) 1.3388(5) 0.80556(18) 0.0449(18) Uani 1 1 d . . . . .
C168 C 0.9646(3) 0.3554(5) 0.69868(19) 0.0386(19) Uani 1 1 d . . . . .
C145 C 0.9994(3) 0.0819(6) 0.7700(2) 0.042(2) Uani 1 1 d . . . . .
N18 N 0.8975(3) -0.0258(5) 0.80525(17) 0.0467(18) Uani 1 1 d . . . . .
C18 C 0.5164(2) 1.1643(5) 0.63291(17) 0.0317(17) Uani 1 1 d . . . . .
N23 N 0.8834(3) 0.2085(6) 0.50070(17) 0.057(2) Uani 1 1 d . . . . .
N24 N 0.9207(2) 0.1712(5) 0.55092(15) 0.0412(17) Uani 1 1 d . . . . .
C167 C 0.9728(3) 0.3703(6) 0.66932(19) 0.042(2) Uani 1 1 d . . . . .
H167 H 1.000040 0.358475 0.662369 0.050 Uiso 1 1 calc R U . . .
C26 C 0.4933(4) 1.1975(6) 0.8012(2) 0.054(3) Uani 1 1 d . . . . .
C161 C 0.9244(3) 0.3745(5) 0.70955(18) 0.0356(18) Uani 1 1 d . . . . .
C159 C 0.9118(3) 0.3510(6) 0.7397(2) 0.045(2) Uani 1 1 d . . . . .
N20 N 0.8648(2) 0.4090(5) 0.52006(18) 0.0469(18) Uani 1 1 d . . . . .
C141 C 0.9874(3) 0.0549(5) 0.71123(19) 0.0363(18) Uani 1 1 d . . . . .
C77 C 0.5413(3) 0.9408(5) 0.7019(2) 0.0395(19) Uani 1 1 d . . . . .
C25 C 0.5000(3) 1.2199(5) 0.77004(19) 0.0367(19) Uani 1 1 d . . . . .
C27 C 0.4554(3) 1.1810(6) 0.8136(2) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.430591 1.184411 0.802089 0.052 Uiso 1 1 calc R U . . .
C100 C 0.8494(3) 0.1017(6) 0.73654(19) 0.042(2) Uani 1 1 d . . . . .
H100 H 0.855582 0.162511 0.735331 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4729(3) 1.2365(6) 0.7207(2) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.450582 1.238707 0.706983 0.056 Uiso 1 1 calc R U . . .
C70 C 0.5895(3) 0.9117(5) 0.60223(18) 0.0372(19) Uani 1 1 d . . . . .
H70 H 0.615269 0.934882 0.609217 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6073(3) 1.1772(5) 0.53943(18) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.5145(3) 1.2419(5) 0.71194(19) 0.041(2) Uani 1 1 d . . . . .
C143 C 1.0280(3) 0.0610(6) 0.7229(2) 0.050(2) Uani 1 1 d . . . . .
H143 H 1.051326 0.057998 0.710427 0.060 Uiso 1 1 calc R U . . .
C69 C 0.5606(3) 0.8806(6) 0.62247(19) 0.045(2) Uani 1 1 d . . . . .
C146 C 1.0040(3) 0.1021(5) 0.8023(2) 0.044(2) Uani 1 1 d . . . . .
C169 C 0.9978(3) 0.3240(6) 0.71692(19) 0.0405(19) Uani 1 1 d . . . . .
C76 C 0.5806(3) 0.9262(5) 0.7148(2) 0.042(2) Uani 1 1 d . . . . .
C78 C 0.5364(3) 0.9237(6) 0.67166(19) 0.0397(19) Uani 1 1 d . . . . .
H78 H 0.510047 0.936541 0.663023 0.048 Uiso 1 1 calc R U . . .
C66 C 0.5454(3) 0.8805(5) 0.5628(2) 0.042(2) Uani 1 1 d . . . . .
C111 C 0.8119(3) 0.2584(6) 0.60538(19) 0.041(2) Uani 1 1 d . . . . .
C81 C 0.5909(3) 0.9503(5) 0.74475(18) 0.0352(18) Uani 1 1 d . . . . .
C40 C 0.6518(3) 1.2001(5) 0.7426(2) 0.047(2) Uani 1 1 d . . . . .
H40 H 0.644957 1.139560 0.741256 0.056 Uiso 1 1 calc R U . . .
C71 C 0.5661(3) 0.8906(5) 0.65412(18) 0.042(2) Uani 1 1 d . . . . .
N7 N 0.6427(3) 1.0737(6) 0.50927(17) 0.054(2) Uani 1 1 d . . . . .
C108 C 0.8082(3) 0.2037(7) 0.68652(19) 0.047(2) Uani 1 1 d . . . . .
C156 C 0.8819(3) 0.2959(7) 0.79259(19) 0.044(2) Uani 1 1 d . . . . .
N22 N 0.9576(3) 0.3402(7) 0.51364(17) 0.056(2) Uani 1 1 d . . . . .
C11 C 0.5483(3) 1.2142(5) 0.6209(2) 0.042(2) Uani 1 1 d . . . . .
C157 C 0.8718(3) 0.3792(7) 0.7831(2) 0.050(2) Uani 1 1 d . . . . .
H157 H 0.854461 0.416058 0.794423 0.060 Uiso 1 1 calc R U . . .
C155 C 0.8627(3) 0.2535(6) 0.81843(19) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.4921(3) 1.0991(6) 0.6158(2) 0.042(2) Uani 1 1 d . . . . .
C158 C 0.8869(3) 0.4077(6) 0.75739(19) 0.043(2) Uani 1 1 d . . . . .
H158 H 0.880902 0.465627 0.750969 0.052 Uiso 1 1 calc R U . . .
C160 C 0.9211(3) 0.2693(6) 0.75181(17) 0.0358(18) Uani 1 1 d . . . . .
H160 H 0.939310 0.232312 0.741220 0.043 Uiso 1 1 calc R U . . .
C106 C 0.8115(3) 0.2028(7) 0.63348(19) 0.043(2) Uani 1 1 d . . . . .
C37 C 0.6763(3) 1.3697(5) 0.7487(2) 0.044(2) Uani 1 1 d . . . . .
H37 H 0.685429 1.428232 0.751941 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4658(3) 1.2279(6) 0.74972(19) 0.0396(19) Uani 1 1 d . . . . .
H24 H 0.437985 1.227191 0.756601 0.048 Uiso 1 1 calc R U . . .
C136 C 0.9789(3) 0.0543(5) 0.67966(19) 0.0371(18) Uani 1 1 d . . . . .
C171 C 0.9536(3) 0.4058(6) 0.6187(2) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.5461(3) 1.2419(5) 0.73240(19) 0.042(2) Uani 1 1 d . . . . .
H22 H 0.574046 1.251620 0.726446 0.051 Uiso 1 1 calc R U . . .
C51 C 0.7043(3) 1.0329(6) 0.6165(2) 0.047(2) Uani 1 1 d . . . . .
C83 C 0.6159(3) 0.9029(5) 0.7629(2) 0.044(2) Uani 1 1 d . . . . .
H83 H 0.623223 0.845012 0.757125 0.053 Uiso 1 1 calc R U . . .
C46 C 0.7005(3) 1.0867(6) 0.6427(3) 0.053(3) Uani 1 1 d . . . . .
C115 C 0.8185(3) 0.3629(7) 0.55753(18) 0.043(2) Uani 1 1 d . . . . .
C166 C 0.9436(3) 0.4011(6) 0.6502(2) 0.046(2) Uani 1 1 d . . . . .
C116 C 0.8288(3) 0.4253(5) 0.53318(19) 0.044(2) Uani 1 1 d . . . . .
C144 C 1.0342(3) 0.0713(7) 0.7530(2) 0.049(2) Uani 1 1 d . . . . .
H144 H 1.061442 0.071025 0.761430 0.059 Uiso 1 1 calc R U . . .
C96 C 0.8523(3) -0.0303(7) 0.7628(2) 0.045(2) Uani 1 1 d . . . . .
C17 C 0.5056(3) 1.1769(6) 0.6625(2) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.483753 1.143030 0.670699 0.053 Uiso 1 1 calc R U . . .
C172 C 0.9267(3) 0.3771(5) 0.59685(19) 0.0370(18) Uani 1 1 d . . . . .
H172 H 0.899033 0.362436 0.602157 0.044 Uiso 1 1 calc R U . . .
C135 C 1.0031(3) 0.1106(6) 0.6607(2) 0.046(2) Uani 1 1 d . . . . .
H135 H 1.026097 0.142843 0.668306 0.055 Uiso 1 1 calc R U . . .
C129 C 0.9461(3) 0.0759(6) 0.58865(19) 0.0388(19) Uani 1 1 d . . . . .
C164 C 0.8705(3) 0.4640(6) 0.6438(2) 0.049(2) Uani 1 1 d . . . . .
C47 C 0.6898(3) 1.1758(5) 0.6416(2) 0.045(2) Uani 1 1 d . . . . .
C104 C 0.8272(3) 0.0578(8) 0.6083(2) 0.057(3) Uani 1 1 d . . . . .
C75 C 0.6124(3) 0.8885(5) 0.69790(19) 0.0392(19) Uani 1 1 d . . . . .
H75 H 0.638680 0.875530 0.706677 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6333(3) 1.1605(6) 0.5140(2) 0.044(2) Uani 1 1 d . . . . .
C84 C 0.6315(3) 0.9335(6) 0.7892(2) 0.053(3) Uani 1 1 d . . . . .
H84 H 0.647950 0.897433 0.801747 0.064 Uiso 1 1 calc R U . . .
C62 C 0.5276(3) 0.9128(7) 0.47265(18) 0.048(2) Uani 1 1 d . . . . .
H62 H 0.522676 0.925229 0.452634 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6998(3) 1.0921(7) 0.6957(2) 0.047(2) Uani 1 1 d . . . . .
C53 C 0.7343(3) 0.9677(7) 0.6127(3) 0.060(3) Uani 1 1 d . . . . .
H53 H 0.756152 0.961288 0.626683 0.072 Uiso 1 1 calc R U . . .
C72 C 0.6059(3) 0.8703(5) 0.66867(18) 0.0367(18) Uani 1 1 d . . . . .
C163 C 0.9038(3) 0.4225(6) 0.66048(17) 0.0359(18) Uani 1 1 d . . . . .
C36 C 0.6485(3) 1.3338(5) 0.7674(2) 0.043(2) Uani 1 1 d . . . . .
C110 C 0.7932(4) 0.3005(7) 0.7333(2) 0.060(3) Uani 1 1 d . . . . .
H110 H 0.787938 0.337732 0.749460 0.072 Uiso 1 1 calc R U . . .
C7 C 0.5948(3) 1.2599(6) 0.5474(2) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.599999 1.308174 0.534891 0.059 Uiso 1 1 calc R U . . .
C79 C 0.5062(3) 0.9719(5) 0.7179(2) 0.040(2) Uani 1 1 d . . . . .
C132 C 0.9925(3) 0.1168(6) 0.6320(2) 0.046(2) Uani 1 1 d . . . . .
C101 C 0.8187(3) 0.1133(6) 0.6870(2) 0.0397(19) Uani 1 1 d . . . . .
C39 C 0.6774(3) 1.2344(6) 0.7214(2) 0.044(2) Uani 1 1 d . . . . .
C41 C 0.6888(3) 1.1823(6) 0.6946(2) 0.042(2) Uani 1 1 d . . . . .
C52 C 0.6741(3) 1.0419(7) 0.5944(2) 0.047(2) Uani 1 1 d . . . . .
H52 H 0.653974 1.087250 0.596126 0.057 Uiso 1 1 calc R U . . .
C112 C 0.8416(3) 0.2440(6) 0.58558(18) 0.0394(19) Uani 1 1 d . . . . .
H112 H 0.859404 0.194590 0.587916 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5797(3) 1.3802(6) 0.82733(19) 0.043(2) Uani 1 1 d . . . . .
H31 H 0.556811 1.352146 0.836452 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7072(3) 1.0476(7) 0.7225(2) 0.057(3) Uani 1 1 d . . . . .
C73 C 0.6403(3) 0.8290(6) 0.6531(2) 0.052(2) Uani 1 1 d . . . . .
C65 C 0.5380(3) 0.8869(6) 0.5314(2) 0.044(2) Uani 1 1 d . . . . .
C114 C 0.7874(3) 0.3801(6) 0.5776(2) 0.048(2) Uani 1 1 d . . . . .
H114 H 0.769235 0.428801 0.574841 0.058 Uiso 1 1 calc R U . . .
C107 C 0.8044(3) 0.2452(7) 0.65914(19) 0.045(2) Uani 1 1 d . . . . .
H107 H 0.796432 0.305232 0.658526 0.054 Uiso 1 1 calc R U . . .
C38 C 0.6923(3) 1.3223(5) 0.7244(2) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.711438 1.347551 0.711171 0.059 Uiso 1 1 calc R U . . .
C165 C 0.8437(3) 0.4954(7) 0.6301(2) 0.053(2) Uani 1 1 d . . . . .
H165 H 0.821833 0.521149 0.618883 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5266(3) 1.2381(6) 0.67949(18) 0.045(2) Uani 1 1 d . . . . .
C86 C 0.6405(3) 1.0679(6) 0.8226(2) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.5920(4) 1.4631(8) 0.8359(3) 0.068(3) Uani 1 1 d . . . . .
H32 H 0.578969 1.489252 0.852250 0.082 Uiso 1 1 calc R U . . .
C102 C 0.8256(3) 0.0714(8) 0.66055(19) 0.051(2) Uani 1 1 d . . . . .
H102 H 0.833556 0.011392 0.660669 0.062 Uiso 1 1 calc R U . . .
C61 C 0.5605(3) 0.9499(7) 0.4883(2) 0.049(2) Uani 1 1 d . . . . .
H61 H 0.579850 0.985715 0.478281 0.058 Uiso 1 1 calc R U . . .
C103 C 0.8213(3) 0.1136(6) 0.63443(19) 0.041(2) Uani 1 1 d . . . . .
C68 C 0.5232(3) 0.8455(6) 0.6109(2) 0.047(2) Uani 1 1 d . . . . .
H68 H 0.503022 0.822342 0.623747 0.056 Uiso 1 1 calc R U . . .
C54 C 0.7327(3) 0.9119(7) 0.5887(2) 0.057(3) Uani 1 1 d . . . . .
H54 H 0.752002 0.865012 0.586695 0.068 Uiso 1 1 calc R U . . .
C175 C 0.9758(3) 0.3947(7) 0.5604(2) 0.049(2) Uani 1 1 d . . . . .
C133 C 1.0185(3) 0.1701(7) 0.6136(2) 0.052(2) Uani 1 1 d . . . . .
C170 C 1.0289(3) 0.2974(7) 0.7306(2) 0.053(3) Uani 1 1 d . . . . .
H170 H 1.052769 0.277037 0.741028 0.064 Uiso 1 1 calc R U . . .
C94 C 0.8594(4) -0.1608(8) 0.7963(2) 0.068(3) Uani 1 1 d . . . . .
H94 H 0.839084 -0.191063 0.784916 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5674(3) 1.2781(4) 0.6389(2) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.588696 1.313897 0.630949 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5636(3) 1.2056(5) 0.5914(2) 0.0403(19) Uani 1 1 d . . . . .
C13 C 0.5566(3) 1.2909(5) 0.6677(2) 0.043(2) Uani 1 1 d . . . . .
C139 C 0.9262(3) -0.0646(7) 0.6837(2) 0.052(2) Uani 1 1 d . . . . .
C45 C 0.7073(3) 1.0481(6) 0.6697(2) 0.050(2) Uani 1 1 d . . . . .
H45 H 0.717396 0.989478 0.670489 0.060 Uiso 1 1 calc R U . . .
C80 C 0.4754(3) 0.9959(6) 0.7299(2) 0.045(2) Uani 1 1 d . . . . .
H80 H 0.450877 1.014940 0.739475 0.053 Uiso 1 1 calc R U . . .
C162 C 0.8942(3) 0.4074(6) 0.69117(19) 0.043(2) Uani 1 1 d . . . . .
H162 H 0.867215 0.420218 0.698309 0.051 Uiso 1 1 calc R U . . .
C113 C 0.7829(3) 0.3253(7) 0.60169(19) 0.047(2) Uani 1 1 d . . . . .
H113 H 0.760833 0.333426 0.615062 0.057 Uiso 1 1 calc R U . . .
C64 C 0.5050(3) 0.8418(7) 0.5166(2) 0.050(2) Uani 1 1 d . . . . .
H64 H 0.486036 0.804060 0.526231 0.061 Uiso 1 1 calc R U . . .
C82 C 0.5797(3) 1.0336(5) 0.75542(19) 0.0395(19) Uani 1 1 d . . . . .
H82 H 0.559785 1.066336 0.744412 0.047 Uiso 1 1 calc R U . . .
C137 C 0.9472(3) 0.0006(6) 0.6666(2) 0.047(2) Uani 1 1 d . . . . .
C147 C 1.0400(3) 0.1098(6) 0.8171(2) 0.047(2) Uani 1 1 d . . . . .
H147 H 1.065419 0.101501 0.807067 0.056 Uiso 1 1 calc R U . . .
C91 C 0.9134(3) -0.0641(8) 0.8296(2) 0.058(3) Uani 1 1 d . . . . .
H91 H 0.930895 -0.030475 0.842171 0.070 Uiso 1 1 calc R U . . .
C67 C 0.5152(4) 0.8440(7) 0.5809(2) 0.055(2) Uani 1 1 d . . . . .
H67 H 0.490329 0.819097 0.573068 0.066 Uiso 1 1 calc R U . . .
C109 C 0.8002(3) 0.2507(6) 0.7117(2) 0.050(2) Uani 1 1 d . . . . .
C142 C 0.9558(3) 0.0604(7) 0.7312(2) 0.052(2) Uani 1 1 d . . . . .
H142 H 0.928077 0.054044 0.724004 0.062 Uiso 1 1 calc R U . . .
C95 C 0.8703(3) -0.0749(6) 0.78937(19) 0.044(2) Uani 1 1 d . . . . .
C98 C 0.8146(3) -0.0217(7) 0.7180(2) 0.053(2) Uani 1 1 d . . . . .
H98 H 0.798353 -0.048975 0.703091 0.064 Uiso 1 1 calc R U . . .
C55 C 0.7017(4) 0.9272(7) 0.5677(2) 0.057(3) Uani 1 1 d . . . . .
C127 C 0.9164(4) 0.0172(7) 0.5424(2) 0.057(3) Uani 1 1 d . . . . .
H127 H 0.908580 -0.030715 0.530285 0.069 Uiso 1 1 calc R U . . .
C97 C 0.8264(3) -0.0677(7) 0.7425(2) 0.056(3) Uani 1 1 d . . . . .
H97 H 0.816503 -0.125800 0.745384 0.068 Uiso 1 1 calc R U . . .
C10 C 0.5732(3) 1.1199(6) 0.57978(19) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.564018 1.070047 0.590327 0.049 Uiso 1 1 calc R U . . .
C150 C 0.9694(4) 0.1397(6) 0.8438(2) 0.052(2) Uani 1 1 d . . . . .
H150 H 0.943725 0.150439 0.853305 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5766(3) 1.3599(6) 0.6835(2) 0.051(2) Uani 1 1 d . . . . .
C4 C 0.6489(4) 1.2209(7) 0.4972(2) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.642031 1.280642 0.500596 0.064 Uiso 1 1 calc R U . . .
C63 C 0.5029(3) 0.8571(7) 0.4882(2) 0.054(3) Uani 1 1 d . . . . .
H63 H 0.482052 0.826043 0.477530 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5930(4) 1.4190(7) 0.6960(3) 0.070(3) Uani 1 1 d . . . . .
H15 H 0.606137 1.466306 0.705967 0.084 Uiso 1 1 calc R U . . .
C130 C 0.9392(3) 0.1603(6) 0.57658(18) 0.043(2) Uani 1 1 d . . . . .
H130 H 0.948120 0.210594 0.587198 0.051 Uiso 1 1 calc R U . . .
C138 C 0.9389(3) 0.0049(7) 0.6369(2) 0.051(2) Uani 1 1 d . . . . .
H138 H 0.918627 -0.033456 0.628601 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5750(3) 1.2734(6) 0.5734(2) 0.054(3) Uani 1 1 d . . . . .
H8 H 0.568954 1.331874 0.579191 0.065 Uiso 1 1 calc R U . . .
C120 C 0.8760(3) 0.4636(8) 0.4984(2) 0.056(3) Uani 1 1 d . . . . .
H120 H 0.901872 0.453142 0.489105 0.067 Uiso 1 1 calc R U . . .
C48 C 0.6837(3) 1.2256(6) 0.6674(2) 0.051(3) Uani 1 1 d . . . . .
H48 H 0.676341 1.285954 0.666396 0.061 Uiso 1 1 calc R U . . .
C176 C 0.9871(3) 0.3820(8) 0.5310(2) 0.057(3) Uani 1 1 d . . . . .
C0AA C 0.4917(4) 1.1477(7) 0.8590(2) 0.066(3) Uani 1 1 d . . . . .
H0AA H 0.491645 1.129333 0.878815 0.079 Uiso 1 1 calc R U . . .
C92 C 0.9047(3) -0.1544(8) 0.8369(2) 0.062(3) Uani 1 1 d . . . . .
H92 H 0.917373 -0.180448 0.853587 0.074 Uiso 1 1 calc R U . . .
C128 C 0.9355(3) 0.0060(7) 0.5713(2) 0.054(2) Uani 1 1 d . . . . .
H128 H 0.940685 -0.051687 0.578324 0.065 Uiso 1 1 calc R U . . .
C173 C 0.9923(3) 0.4378(7) 0.6099(2) 0.052(2) Uani 1 1 d . . . . .
H173 H 1.011020 0.463724 0.623580 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6304(3) 1.3812(5) 0.7915(2) 0.045(2) Uani 1 1 d . . . . .
C74 C 0.6683(4) 0.7936(8) 0.6407(2) 0.066(3) Uani 1 1 d . . . . .
H74 H 0.690485 0.765464 0.630895 0.080 Uiso 1 1 calc R U . . .
C99 C 0.8271(3) 0.0667(6) 0.7154(2) 0.047(2) Uani 1 1 d . . . . .
C90 C 0.6428(4) 1.1979(9) 0.8497(3) 0.075(4) Uani 1 1 d . . . . .
H90 H 0.630717 1.253160 0.854061 0.090 Uiso 1 1 calc R U . . .
C85 C 0.6218(3) 1.0212(6) 0.7966(2) 0.049(2) Uani 1 1 d . . . . .
C125 C 0.8891(3) 0.1232(7) 0.5053(2) 0.050(2) Uani 1 1 d . . . . .
C105 C 0.8333(4) 0.0124(9) 0.5885(2) 0.074(4) Uani 1 1 d . . . . .
H105 H 0.838205 -0.024709 0.572247 0.089 Uiso 1 1 calc R U . . .
C154 C 0.8369(4) 0.2968(9) 0.8368(2) 0.071(4) Uani 1 1 d . . . . .
H154 H 0.832454 0.357738 0.833652 0.086 Uiso 1 1 calc R U . . .
C126 C 0.9110(3) 0.1003(7) 0.5348(2) 0.050(2) Uani 1 1 d . . . . .
C131 C 0.9597(3) 0.0645(7) 0.6190(2) 0.049(2) Uani 1 1 d . . . . .
C44 C 0.7147(4) 1.0070(9) 0.7445(3) 0.065(3) Uani 1 1 d . . . . .
H44 H 0.720630 0.974971 0.761844 0.079 Uiso 1 1 calc R U . . .
C28 C 0.4532(4) 1.1596(6) 0.8423(2) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.426859 1.152541 0.851359 0.065 Uiso 1 1 calc R U . . .
C149 C 1.0043(4) 0.1460(8) 0.8599(2) 0.064(3) Uani 1 1 d . . . . .
H149 H 1.003741 0.161393 0.879886 0.077 Uiso 1 1 calc R U . . .
C151 C 0.8483(3) 0.1227(8) 0.8437(2) 0.055(3) Uani 1 1 d . . . . .
H151 H 0.851187 0.060844 0.845362 0.066 Uiso 1 1 calc R U . . .
C152 C 0.8242(4) 0.1663(9) 0.8632(2) 0.066(3) Uani 1 1 d . . . . .
H152 H 0.812263 0.135587 0.879027 0.079 Uiso 1 1 calc R U . . .
C134 C 1.0406(4) 0.2218(10) 0.5989(3) 0.075(4) Uani 1 1 d . . . . .
H134 H 1.057222 0.260738 0.587775 0.090 Uiso 1 1 calc R U . . .
C49 C 0.6852(3) 1.2279(7) 0.6141(3) 0.061(3) Uani 1 1 d . . . . .
C119 C 0.8529(4) 0.5316(8) 0.4894(3) 0.071(3) Uani 1 1 d . . . . .
H119 H 0.861778 0.566095 0.473381 0.085 Uiso 1 1 calc R U . . .
C140 C 0.9095(4) -0.1239(8) 0.6961(3) 0.068(3) Uani 1 1 d . . . . .
H140 H 0.896249 -0.170875 0.705950 0.081 Uiso 1 1 calc R U . . .
C60 C 0.6533(4) 0.8226(7) 0.5035(2) 0.067(3) Uani 1 1 d . . . . .
H60 H 0.627493 0.828220 0.493222 0.080 Uiso 1 1 calc R U . . .
C56 C 0.6958(3) 0.8671(6) 0.5407(3) 0.056(3) Uani 1 1 d . . . . .
C148 C 1.0414(4) 0.1288(9) 0.8456(3) 0.070(3) Uani 1 1 d . . . . .
H148 H 1.067305 0.130422 0.855901 0.084 Uiso 1 1 calc R U . . .
C20 C 0.4732(4) 1.0462(8) 0.6040(2) 0.062(3) Uani 1 1 d . . . . .
H20 H 0.457502 1.002172 0.594194 0.074 Uiso 1 1 calc R U . . .
C177 C 1.0262(5) 0.4079(12) 0.5176(3) 0.098(6) Uani 1 1 d . . . . .
H177 H 1.046340 0.438829 0.528944 0.117 Uiso 1 1 calc R U . . .
C124 C 0.8810(4) 0.0591(8) 0.4853(2) 0.063(3) Uani 1 1 d . . . . .
H124 H 0.887054 -0.000986 0.488882 0.075 Uiso 1 1 calc R U . . .
C1 C 0.6694(3) 1.0510(9) 0.4876(2) 0.063(3) Uani 1 1 d . . . . .
H1 H 0.676336 0.990860 0.485159 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6418(4) 1.4682(6) 0.7988(3) 0.067(3) Uani 1 1 d . . . . .
H34 H 0.662512 1.498708 0.788107 0.080 Uiso 1 1 calc R U . . .
C174 C 1.0026(3) 0.4311(8) 0.5814(2) 0.055(3) Uani 1 1 d . . . . .
H174 H 1.029121 0.451971 0.575514 0.067 Uiso 1 1 calc R U . . .
C123 C 0.8628(8) 0.0885(11) 0.4589(3) 0.126(8) Uani 1 1 d . . . . .
H123 H 0.852585 0.047122 0.445102 0.151 Uiso 1 1 calc R U . . .
C59 C 0.6806(4) 0.7679(8) 0.4937(4) 0.084(4) Uani 1 1 d . . . . .
H59 H 0.674617 0.732472 0.477148 0.101 Uiso 1 1 calc R U . . .
C93 C 0.8782(4) -0.2018(8) 0.8197(3) 0.071(3) Uani 1 1 d . . . . .
H93 H 0.872844 -0.261844 0.823785 0.085 Uiso 1 1 calc R U . . .
C57 C 0.7281(5) 0.8153(10) 0.5319(3) 0.091(5) Uani 1 1 d . . . . .
H57 H 0.754760 0.814917 0.541052 0.109 Uiso 1 1 calc R U . . .
C50 C 0.6818(4) 1.2730(7) 0.5940(3) 0.061(3) Uani 1 1 d . . . . .
H50 H 0.678898 1.310155 0.577495 0.073 Uiso 1 1 calc R U . . .
C33 C 0.6217(4) 1.5078(7) 0.8220(3) 0.066(3) Uani 1 1 d . . . . .
H33 H 0.628899 1.565668 0.827918 0.079 Uiso 1 1 calc R U . . .
C118 C 0.8155(4) 0.5520(8) 0.5035(3) 0.065(3) Uani 1 1 d . . . . .
H118 H 0.799514 0.602205 0.498356 0.078 Uiso 1 1 calc R U . . .
C2 C 0.6855(4) 1.1084(8) 0.4702(2) 0.063(3) Uani 1 1 d . . . . .
H2 H 0.703581 1.090452 0.455002 0.076 Uiso 1 1 calc R U . . .
C121 C 0.8676(5) 0.2409(10) 0.4738(2) 0.080(4) Uani 1 1 d . . . . .
H121 H 0.862670 0.301285 0.469945 0.096 Uiso 1 1 calc R U . . .
C153 C 0.8169(4) 0.2574(8) 0.8598(2) 0.064(3) Uani 1 1 d . . . . .
H153 H 0.799384 0.289274 0.872546 0.077 Uiso 1 1 calc R U . . .
C30 C 0.5284(4) 1.1647(7) 0.8444(2) 0.058(3) Uani 1 1 d . . . . .
H30 H 0.554090 1.159835 0.854819 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6756(4) 1.1995(9) 0.4742(2) 0.076(4) Uani 1 1 d . . . . .
H3 H 0.686694 1.243511 0.461852 0.091 Uiso 1 1 calc R U . . .
C89 C 0.6762(4) 1.1654(9) 0.8670(3) 0.074(4) Uani 1 1 d . . . . .
H89 H 0.689699 1.200561 0.881379 0.089 Uiso 1 1 calc R U . . .
C58 C 0.7175(5) 0.7623(11) 0.5076(3) 0.099(5) Uani 1 1 d . . . . .
H58 H 0.737389 0.721054 0.500810 0.119 Uiso 1 1 calc R U . . .
C122 C 0.8601(6) 0.1728(10) 0.4534(2) 0.092(5) Uani 1 1 d . . . . .
H122 H 0.852361 0.189539 0.434191 0.111 Uiso 1 1 calc R U . . .
C87 C 0.6721(3) 1.0312(8) 0.8393(2) 0.060(3) Uani 1 1 d . . . . .
H87 H 0.682569 0.974139 0.835370 0.072 Uiso 1 1 calc R U . . .
C117 C 0.8033(5) 0.4952(9) 0.5252(3) 0.075(4) Uani 1 1 d . . . . .
H117 H 0.777436 0.503900 0.534650 0.091 Uiso 1 1 calc R U . . .
C180 C 0.9680(4) 0.3237(10) 0.4852(2) 0.076(4) Uani 1 1 d . . . . .
H180 H 0.948991 0.291215 0.473398 0.092 Uiso 1 1 calc R U . . .
C179 C 1.0042(4) 0.3516(13) 0.4732(3) 0.102(6) Uani 1 1 d . . . . .
H179 H 1.008644 0.344738 0.452883 0.122 Uiso 1 1 calc R U . . .
C88 C 0.6876(6) 1.0815(7) 0.8620(3) 0.099(6) Uani 1 1 d . . . . .
H88 H 0.707577 1.055509 0.874800 0.119 Uiso 1 1 calc R U . . .
C178 C 1.0344(5) 0.3901(14) 0.4907(3) 0.117(8) Uani 1 1 d . . . . .
H178 H 1.061126 0.403354 0.483104 0.140 Uiso 1 1 calc R U . . .


_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
Zn3 N13 2.182(8) . ?
Zn3 N16 2.225(8) . ?
Zn3 N14 2.162(7) . ?
Zn3 N17 2.165(8) . ?
Zn3 N15 2.153(7) . ?
Zn3 N18 2.129(8) . ?
Zn1 N6 2.170(6) . ?
Zn1 N2 2.189(7) . ?
Zn1 N3 2.161(8) . ?
Zn1 N4 2.170(8) . ?
Zn1 N5 2.173(9) . ?
Zn1 N1 2.159(7) . ?
Zn4 N19 2.208(8) . ?
Zn4 N21 2.168(7) . ?
Zn4 N23 2.161(9) . ?
Zn4 N24 2.195(8) . ?
Zn4 N20 2.130(8) . ?
Zn4 N22 2.135(8) . ?
Zn2 N12 2.168(8) . ?
Zn2 N9 2.198(7) . ?
Zn2 N8 2.119(8) . ?
Zn2 N10 2.172(7) . ?
Zn2 N11 2.179(7) . ?
Zn2 N7 2.185(9) . ?
N6 C82 1.312(11) . ?
N6 C85 1.388(10) . ?
N2 C25 1.296(12) . ?
N2 C22 1.363(11) . ?
N19 C172 1.322(11) . ?
N19 C175 1.377(12) . ?
N12 C70 1.369(11) . ?
N12 C66 1.335(11) . ?
N13 C146 1.354(12) . ?
N13 C150 1.310(12) . ?
N16 C145 1.327(12) . ?
N16 C142 1.347(12) . ?
N14 C155 1.363(12) . ?
N14 C151 1.361(13) . ?
N3 C40 1.319(11) . ?
N3 C36 1.418(11) . ?
N9 C6 1.392(10) . ?
N9 C10 1.299(12) . ?
N21 C115 1.359(12) . ?
N21 C112 1.375(11) . ?
N17 C100 1.356(11) . ?
N17 C96 1.387(13) . ?
N4 C86 1.341(11) . ?
N4 C90 1.342(14) . ?
N8 C65 1.361(12) . ?
N8 C61 1.343(12) . ?
N15 C156 1.397(12) . ?
N15 C160 1.314(11) . ?
N10 C52 1.358(11) . ?
N10 C55 1.342(13) . ?
N11 C60 1.375(12) . ?
N11 C56 1.297(13) . ?
N5 C26 1.365(13) . ?
N5 C30 1.310(13) . ?
N1 C31 1.367(11) . ?
N1 C35 1.325(13) . ?
C168 C167 1.396(13) . ?
C168 C161 1.417(13) . ?
C168 C169 1.428(12) . ?
C145 C146 1.523(13) . ?
C145 C144 1.376(13) . ?
N18 C91 1.355(12) . ?
N18 C95 1.355(12) . ?
C18 C11 1.394(12) . ?
C18 C19 1.482(12) . ?
C18 C17 1.419(13) . ?
N23 C125 1.329(14) . ?
N23 C121 1.417(14) . ?
N24 C130 1.324(11) . ?
N24 C126 1.344(12) . ?
C167 H167 0.9500 . ?
C167 C166 1.359(13) . ?
C26 C25 1.489(13) . ?
C26 C27 1.371(15) . ?
C161 C159 1.492(13) . ?
C161 C162 1.372(12) . ?
C159 C158 1.434(12) . ?
C159 C160 1.394(12) . ?
N20 C116 1.331(12) . ?
N20 C120 1.348(13) . ?
C141 C143 1.405(13) . ?
C141 C136 1.472(12) . ?
C141 C142 1.378(14) . ?
C77 C76 1.407(12) . ?
C77 C78 1.419(13) . ?
C77 C79 1.434(13) . ?
C25 C24 1.437(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.363(14) . ?
C100 H100 0.9500 . ?
C100 C99 1.313(13) . ?
C23 H23 0.9500 . ?
C23 C21 1.398(14) . ?
C23 C24 1.360(13) . ?
C70 H70 0.9500 . ?
C70 C69 1.404(13) . ?
C6 C5 1.466(13) . ?
C6 C7 1.373(13) . ?
C21 C22 1.376(13) . ?
C21 C16 1.546(12) . ?
C143 H143 0.9500 . ?
C143 C144 1.404(13) . ?
C69 C71 1.470(12) . ?
C69 C68 1.409(12) . ?
C146 C147 1.338(14) . ?
C169 C170 1.242(13) . ?
C76 C81 1.456(12) . ?
C76 C75 1.412(13) . ?
C78 H78 0.9500 . ?
C78 C71 1.350(13) . ?
C66 C65 1.463(13) . ?
C66 C67 1.397(14) . ?
C111 C106 1.544(12) . ?
C111 C112 1.343(13) . ?
C111 C113 1.388(14) . ?
C81 C83 1.358(12) . ?
C81 C82 1.409(11) . ?
C40 H40 0.9500 . ?
C40 C39 1.383(14) . ?
C71 C72 1.468(12) . ?
N7 C5 1.374(13) . ?
N7 C1 1.364(13) . ?
C108 C101 1.419(13) . ?
C108 C107 1.411(13) . ?
C108 C109 1.387(13) . ?
C156 C157 1.379(13) . ?
C156 C155 1.492(13) . ?
N22 C176 1.387(13) . ?
N22 C180 1.375(12) . ?
C11 C12 1.414(12) . ?
C11 C9 1.450(13) . ?
C157 H157 0.9500 . ?
C157 C158 1.352(14) . ?
C155 C154 1.358(13) . ?
C19 C20 1.140(14) . ?
C158 H158 0.9500 . ?
C160 H160 0.9500 . ?
C106 C107 1.366(14) . ?
C106 C103 1.395(14) . ?
C37 H37 0.9500 . ?
C37 C36 1.359(14) . ?
C37 C38 1.431(14) . ?
C24 H24 0.9500 . ?
C136 C135 1.451(12) . ?
C136 C137 1.433(13) . ?
C171 C166 1.490(14) . ?
C171 C172 1.384(13) . ?
C171 C173 1.398(12) . ?
C22 H22 0.9500 . ?
C51 C46 1.461(13) . ?
C51 C53 1.396(14) . ?
C51 C52 1.400(14) . ?
C83 H83 0.9500 . ?
C83 C84 1.386(13) . ?
C46 C47 1.400(13) . ?
C46 C45 1.389(15) . ?
C115 C116 1.507(13) . ?
C115 C114 1.389(13) . ?
C166 C163 1.403(14) . ?
C116 C117 1.389(15) . ?
C144 H144 0.9500 . ?
C96 C95 1.505(13) . ?
C96 C97 1.365(14) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(13) . ?
C172 H172 0.9500 . ?
C135 H135 0.9500 . ?
C135 C132 1.364(13) . ?
C129 C130 1.417(13) . ?
C129 C128 1.369(13) . ?
C129 C131 1.468(13) . ?
C164 C163 1.454(13) . ?
C164 C165 1.160(14) . ?
C47 C48 1.419(13) . ?
C47 C49 1.501(17) . ?
C104 C103 1.484(15) . ?
C104 C105 1.162(16) . ?
C75 H75 0.9500 . ?
C75 C72 1.384(12) . ?
C5 C4 1.303(14) . ?
C84 H84 0.9500 . ?
C84 C85 1.413(12) . ?
C62 H62 0.9500 . ?
C62 C61 1.389(13) . ?
C62 C63 1.369(15) . ?
C42 C41 1.419(13) . ?
C42 C43 1.424(15) . ?
C42 C45 1.393(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(14) . ?
C72 C73 1.465(13) . ?
C163 C162 1.465(12) . ?
C36 C35 1.445(12) . ?
C110 H110 0.9500 . ?
C110 C109 1.271(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(15) . ?
C79 C80 1.192(13) . ?
C132 C133 1.444(13) . ?
C132 C131 1.441(14) . ?
C101 C102 1.392(13) . ?
C101 C99 1.506(13) . ?
C39 C41 1.511(12) . ?
C39 C38 1.428(12) . ?
C41 C48 1.424(15) . ?
C52 H52 0.9500 . ?
C112 H112 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.379(15) . ?
C43 C44 1.207(16) . ?
C73 C74 1.194(15) . ?
C65 C64 1.428(13) . ?
C114 H114 0.9500 . ?
C114 C113 1.396(14) . ?
C107 H107 0.9500 . ?
C38 H38 0.9500 . ?
C165 H165 0.9500 . ?
C16 C13 1.370(14) . ?
C86 C85 1.507(13) . ?
C86 C87 1.382(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.340(18) . ?
C102 H102 0.9500 . ?
C102 C103 1.366(13) . ?
C61 H61 0.9500 . ?
C68 H68 0.9500 . ?
C68 C67 1.400(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.397(16) . ?
C175 C176 1.415(15) . ?
C175 C174 1.399(13) . ?
C133 C134 1.261(15) . ?
C170 H170 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.393(15) . ?
C94 C93 1.377(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(13) . ?
C9 C10 1.446(12) . ?
C9 C8 1.375(13) . ?
C13 C14 1.425(12) . ?
C139 C137 1.435(13) . ?
C139 C140 1.199(15) . ?
C45 H45 0.9500 . ?
C80 H80 0.9500 . ?
C162 H162 0.9500 . ?
C113 H113 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.324(14) . ?
C82 H82 0.9500 . ?
C137 C138 1.388(13) . ?
C147 H147 0.9500 . ?
C147 C148 1.342(15) . ?
C91 H91 0.9500 . ?
C91 C92 1.445(16) . ?
C67 H67 0.9500 . ?
C142 H142 0.9500 . ?
C98 H98 0.9500 . ?
C98 C97 1.377(14) . ?
C98 C99 1.410(13) . ?
C55 C56 1.550(14) . ?
C127 H127 0.9500 . ?
C127 C128 1.467(15) . ?
C127 C126 1.324(14) . ?
C97 H97 0.9500 . ?
C10 H10 0.9500 . ?
C150 H150 0.9500 . ?
C150 C149 1.334(15) . ?
C14 C15 1.187(15) . ?
C4 H4 0.9500 . ?
C4 C3 1.407(16) . ?
C63 H63 0.9500 . ?
C15 H15 0.9500 . ?
C130 H130 0.9500 . ?
C138 H138 0.9500 . ?
C138 C131 1.400(14) . ?
C8 H8 0.9500 . ?
C120 H120 0.9500 . ?
C120 C119 1.338(15) . ?
C48 H48 0.9500 . ?
C176 C177 1.458(16) . ?
C0AA H0AA 0.9500 . ?
C0AA C28 1.458(16) . ?
C0AA C30 1.387(17) . ?
C92 H92 0.9500 . ?
C92 C93 1.360(17) . ?
C128 H128 0.9500 . ?
C173 H173 0.9500 . ?
C173 C174 1.356(14) . ?
C35 C34 1.415(13) . ?
C74 H74 0.9500 . ?
C90 H90 0.9500 . ?
C90 C89 1.416(16) . ?
C125 C126 1.558(14) . ?
C125 C124 1.363(14) . ?
C105 H105 0.9500 . ?
C154 H154 0.9500 . ?
C154 C153 1.380(16) . ?
C44 H44 0.9500 . ?
C28 H28 0.9500 . ?
C149 H149 0.9500 . ?
C149 C148 1.390(17) . ?
C151 H151 0.9500 . ?
C151 C152 1.361(15) . ?
C152 H152 0.9500 . ?
C152 C153 1.415(17) . ?
C134 H134 0.9500 . ?
C49 C50 1.153(16) . ?
C119 H119 0.9500 . ?
C119 C118 1.403(17) . ?
C140 H140 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.294(16) . ?
C56 C57 1.366(16) . ?
C148 H148 0.9500 . ?
C20 H20 0.9500 . ?
C177 H177 0.9500 . ?
C177 C178 1.292(18) . ?
C124 H124 0.9500 . ?
C124 C123 1.411(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.298(16) . ?
C34 H34 0.9500 . ?
C34 C33 1.392(16) . ?
C174 H174 0.9500 . ?
C123 H123 0.9500 . ?
C123 C122 1.31(2) . ?
C59 H59 0.9500 . ?
C59 C58 1.340(19) . ?
C93 H93 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.415(18) . ?
C50 H50 0.9500 . ?
C33 H33 0.9500 . ?
C118 H118 0.9500 . ?
C118 C117 1.380(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.437(18) . ?
C121 H121 0.9500 . ?
C121 C122 1.417(17) . ?
C153 H153 0.9500 . ?
C30 H30 0.9500 . ?
C3 H3 0.9500 . ?
C89 H89 0.9500 . ?
C89 C88 1.351(17) . ?
C58 H58 0.9500 . ?
C122 H122 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.383(15) . ?
C117 H117 0.9500 . ?
C180 H180 0.9500 . ?
C180 C179 1.358(17) . ?
C179 H179 0.9500 . ?
C179 C178 1.39(2) . ?
C88 H88 0.9500 . ?
C178 H178 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N13 Zn3 N16 74.7(3) . . ?
N14 Zn3 N13 98.1(3) . . ?
N14 Zn3 N16 165.9(3) . . ?
N14 Zn3 N17 99.0(3) . . ?
N17 Zn3 N13 161.6(3) . . ?
N17 Zn3 N16 89.9(3) . . ?
N15 Zn3 N13 95.7(3) . . ?
N15 Zn3 N16 91.8(3) . . ?
N15 Zn3 N14 76.7(3) . . ?
N15 Zn3 N17 94.8(3) . . ?
N18 Zn3 N13 95.8(3) . . ?
N18 Zn3 N16 98.0(3) . . ?
N18 Zn3 N14 94.7(3) . . ?
N18 Zn3 N17 76.0(3) . . ?
N18 Zn3 N15 166.5(3) . . ?
N6 Zn1 N2 91.7(2) . . ?
N6 Zn1 N5 97.4(3) . . ?
N3 Zn1 N6 90.1(3) . . ?
N3 Zn1 N2 93.1(3) . . ?
N3 Zn1 N4 96.2(3) . . ?
N3 Zn1 N5 166.1(3) . . ?
N4 Zn1 N6 77.9(2) . . ?
N4 Zn1 N2 166.0(3) . . ?
N4 Zn1 N5 96.8(3) . . ?
N5 Zn1 N2 75.0(3) . . ?
N1 Zn1 N6 162.1(3) . . ?
N1 Zn1 N2 99.1(3) . . ?
N1 Zn1 N3 75.2(3) . . ?
N1 Zn1 N4 93.4(3) . . ?
N1 Zn1 N5 99.1(3) . . ?
N21 Zn4 N19 89.6(3) . . ?
N21 Zn4 N24 90.5(3) . . ?
N23 Zn4 N19 162.6(3) . . ?
N23 Zn4 N21 101.6(3) . . ?
N23 Zn4 N24 74.9(3) . . ?
N24 Zn4 N19 91.9(3) . . ?
N20 Zn4 N19 97.7(3) . . ?
N20 Zn4 N21 75.4(3) . . ?
N20 Zn4 N23 98.0(3) . . ?
N20 Zn4 N24 162.8(3) . . ?
N20 Zn4 N22 96.1(3) . . ?
N22 Zn4 N19 76.1(3) . . ?
N22 Zn4 N21 162.4(3) . . ?
N22 Zn4 N23 94.8(3) . . ?
N22 Zn4 N24 100.0(3) . . ?
N12 Zn2 N9 91.0(3) . . ?
N12 Zn2 N10 92.6(3) . . ?
N12 Zn2 N11 98.6(3) . . ?
N12 Zn2 N7 165.5(3) . . ?
N8 Zn2 N12 76.1(3) . . ?
N8 Zn2 N9 97.5(3) . . ?
N8 Zn2 N10 164.8(3) . . ?
N8 Zn2 N11 95.9(3) . . ?
N8 Zn2 N7 97.6(3) . . ?
N10 Zn2 N9 92.7(3) . . ?
N10 Zn2 N11 75.6(3) . . ?
N10 Zn2 N7 95.6(3) . . ?
N11 Zn2 N9 165.0(3) . . ?
N11 Zn2 N7 95.0(3) . . ?
N7 Zn2 N9 76.7(3) . . ?
C82 N6 Zn1 127.6(5) . . ?
C82 N6 C85 118.4(7) . . ?
C85 N6 Zn1 113.6(5) . . ?
C25 N2 Zn1 116.2(6) . . ?
C25 N2 C22 120.8(8) . . ?
C22 N2 Zn1 122.6(6) . . ?
C172 N19 Zn4 127.7(6) . . ?
C172 N19 C175 119.1(8) . . ?
C175 N19 Zn4 112.7(6) . . ?
C70 N12 Zn2 124.2(5) . . ?
C66 N12 Zn2 114.9(6) . . ?
C66 N12 C70 119.2(8) . . ?
C146 N13 Zn3 117.5(6) . . ?
C150 N13 Zn3 123.9(6) . . ?
C150 N13 C146 118.5(8) . . ?
C145 N16 Zn3 116.7(6) . . ?
C145 N16 C142 116.5(8) . . ?
C142 N16 Zn3 126.1(6) . . ?
C155 N14 Zn3 115.3(6) . . ?
C151 N14 Zn3 125.1(7) . . ?
C151 N14 C155 119.6(8) . . ?
C40 N3 Zn1 127.6(7) . . ?
C40 N3 C36 117.4(8) . . ?
C36 N3 Zn1 114.5(6) . . ?
C6 N9 Zn2 112.9(6) . . ?
C10 N9 Zn2 126.2(6) . . ?
C10 N9 C6 120.0(8) . . ?
C115 N21 Zn4 116.5(6) . . ?
C115 N21 C112 117.6(7) . . ?
C112 N21 Zn4 125.5(6) . . ?
C100 N17 Zn3 125.7(7) . . ?
C100 N17 C96 117.5(8) . . ?
C96 N17 Zn3 116.4(6) . . ?
C86 N4 Zn1 115.1(6) . . ?
C86 N4 C90 121.3(9) . . ?
C90 N4 Zn1 123.4(7) . . ?
C65 N8 Zn2 116.8(6) . . ?
C61 N8 Zn2 124.5(6) . . ?
C61 N8 C65 118.4(8) . . ?
C156 N15 Zn3 116.9(6) . . ?
C160 N15 Zn3 126.2(6) . . ?
C160 N15 C156 116.2(7) . . ?
C52 N10 Zn2 124.3(6) . . ?
C55 N10 Zn2 116.3(6) . . ?
C55 N10 C52 118.3(8) . . ?
C60 N11 Zn2 124.3(7) . . ?
C56 N11 Zn2 117.5(6) . . ?
C56 N11 C60 116.9(9) . . ?
C26 N5 Zn1 116.7(7) . . ?
C30 N5 Zn1 122.4(7) . . ?
C30 N5 C26 120.9(10) . . ?
C31 N1 Zn1 121.6(7) . . ?
C35 N1 Zn1 118.6(6) . . ?
C35 N1 C31 119.8(8) . . ?
C167 C168 C161 119.3(8) . . ?
C167 C168 C169 118.3(8) . . ?
C161 C168 C169 122.4(8) . . ?
N16 C145 C146 115.6(8) . . ?
N16 C145 C144 124.0(9) . . ?
C144 C145 C146 120.4(8) . . ?
C91 N18 Zn3 125.5(7) . . ?
C95 N18 Zn3 118.3(6) . . ?
C95 N18 C91 116.2(9) . . ?
C11 C18 C19 122.7(8) . . ?
C11 C18 C17 119.6(7) . . ?
C17 C18 C19 117.6(7) . . ?
C125 N23 Zn4 119.0(7) . . ?
C125 N23 C121 121.7(10) . . ?
C121 N23 Zn4 119.2(8) . . ?
C130 N24 Zn4 122.7(6) . . ?
C130 N24 C126 119.3(8) . . ?
C126 N24 Zn4 117.9(6) . . ?
C168 C167 H167 118.5 . . ?
C166 C167 C168 122.9(9) . . ?
C166 C167 H167 118.5 . . ?
N5 C26 C25 113.8(9) . . ?
N5 C26 C27 120.5(9) . . ?
C27 C26 C25 125.5(9) . . ?
C168 C161 C159 122.4(7) . . ?
C162 C161 C168 119.8(8) . . ?
C162 C161 C159 117.5(8) . . ?
C158 C159 C161 122.7(8) . . ?
C160 C159 C161 121.6(7) . . ?
C160 C159 C158 115.5(8) . . ?
C116 N20 Zn4 118.9(6) . . ?
C116 N20 C120 117.4(8) . . ?
C120 N20 Zn4 123.7(7) . . ?
C143 C141 C136 122.5(8) . . ?
C142 C141 C143 115.2(8) . . ?
C142 C141 C136 121.9(8) . . ?
C76 C77 C78 118.2(8) . . ?
C76 C77 C79 122.7(8) . . ?
C78 C77 C79 119.1(8) . . ?
N2 C25 C26 118.3(8) . . ?
N2 C25 C24 119.9(8) . . ?
C24 C25 C26 121.6(9) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(9) . . ?
C28 C27 H27 119.9 . . ?
N17 C100 H100 117.8 . . ?
C99 C100 N17 124.5(9) . . ?
C99 C100 H100 117.8 . . ?
C21 C23 H23 121.3 . . ?
C24 C23 H23 121.3 . . ?
C24 C23 C21 117.4(8) . . ?
N12 C70 H70 118.7 . . ?
N12 C70 C69 122.5(8) . . ?
C69 C70 H70 118.7 . . ?
N9 C6 C5 119.1(8) . . ?
C7 C6 N9 118.1(8) . . ?
C7 C6 C5 122.8(8) . . ?
C23 C21 C16 121.8(8) . . ?
C22 C21 C23 120.1(8) . . ?
C22 C21 C16 117.9(9) . . ?
C141 C143 H143 119.8 . . ?
C144 C143 C141 120.3(9) . . ?
C144 C143 H143 119.8 . . ?
C70 C69 C71 123.2(8) . . ?
C70 C69 C68 116.3(8) . . ?
C68 C69 C71 120.3(8) . . ?
N13 C146 C145 115.1(8) . . ?
C147 C146 N13 118.9(9) . . ?
C147 C146 C145 125.8(9) . . ?
C170 C169 C168 174.2(10) . . ?
C77 C76 C81 123.5(8) . . ?
C77 C76 C75 118.7(9) . . ?
C75 C76 C81 117.7(8) . . ?
C77 C78 H78 117.2 . . ?
C71 C78 C77 125.6(8) . . ?
C71 C78 H78 117.2 . . ?
N12 C66 C65 116.7(8) . . ?
N12 C66 C67 123.0(9) . . ?
C67 C66 C65 120.3(8) . . ?
C112 C111 C106 119.2(8) . . ?
C112 C111 C113 121.1(9) . . ?
C113 C111 C106 119.6(8) . . ?
C83 C81 C76 124.7(7) . . ?
C83 C81 C82 114.7(8) . . ?
C82 C81 C76 119.9(7) . . ?
N3 C40 H40 117.4 . . ?
N3 C40 C39 125.1(8) . . ?
C39 C40 H40 117.4 . . ?
C78 C71 C69 123.4(9) . . ?
C78 C71 C72 115.0(7) . . ?
C72 C71 C69 121.5(9) . . ?
C5 N7 Zn2 116.3(6) . . ?
C1 N7 Zn2 123.4(8) . . ?
C1 N7 C5 119.9(10) . . ?
C107 C108 C101 117.8(9) . . ?
C109 C108 C101 122.3(9) . . ?
C109 C108 C107 119.9(9) . . ?
N15 C156 C155 113.2(8) . . ?
C157 C156 N15 122.7(8) . . ?
C157 C156 C155 123.5(9) . . ?
C176 N22 Zn4 116.6(6) . . ?
C180 N22 Zn4 126.0(8) . . ?
C180 N22 C176 117.3(9) . . ?
C18 C11 C12 117.3(8) . . ?
C18 C11 C9 125.3(8) . . ?
C12 C11 C9 117.4(8) . . ?
C156 C157 H157 120.5 . . ?
C158 C157 C156 119.1(9) . . ?
C158 C157 H157 120.5 . . ?
N14 C155 C156 117.7(8) . . ?
C154 C155 N14 119.1(9) . . ?
C154 C155 C156 123.0(9) . . ?
C20 C19 C18 176.2(10) . . ?
C159 C158 H158 119.7 . . ?
C157 C158 C159 120.5(8) . . ?
C157 C158 H158 119.7 . . ?
N15 C160 C159 125.8(8) . . ?
N15 C160 H160 117.1 . . ?
C159 C160 H160 117.1 . . ?
C107 C106 C111 117.7(9) . . ?
C107 C106 C103 118.3(8) . . ?
C103 C106 C111 123.9(8) . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.3(8) . . ?
C38 C37 H37 118.8 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(8) . . ?
C23 C24 H24 119.7 . . ?
C135 C136 C141 119.6(7) . . ?
C137 C136 C141 122.5(7) . . ?
C137 C136 C135 118.0(8) . . ?
C172 C171 C166 123.4(8) . . ?
C172 C171 C173 116.7(9) . . ?
C173 C171 C166 119.9(8) . . ?
N2 C22 C21 120.8(9) . . ?
N2 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C53 C51 C46 124.5(9) . . ?
C53 C51 C52 116.8(9) . . ?
C52 C51 C46 118.6(9) . . ?
C81 C83 H83 117.9 . . ?
C81 C83 C84 124.1(8) . . ?
C84 C83 H83 117.9 . . ?
C47 C46 C51 122.6(10) . . ?
C45 C46 C51 118.9(9) . . ?
C45 C46 C47 118.5(9) . . ?
N21 C115 C116 114.6(7) . . ?
N21 C115 C114 121.6(8) . . ?
C114 C115 C116 122.5(9) . . ?
C167 C166 C171 119.3(9) . . ?
C167 C166 C163 119.1(9) . . ?
C163 C166 C171 121.4(8) . . ?
N20 C116 C115 114.7(8) . . ?
N20 C116 C117 122.2(10) . . ?
C117 C116 C115 123.1(10) . . ?
C145 C144 C143 117.6(8) . . ?
C145 C144 H144 121.2 . . ?
C143 C144 H144 121.2 . . ?
N17 C96 C95 113.9(8) . . ?
C97 C96 N17 120.1(8) . . ?
C97 C96 C95 126.0(9) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.5(8) . . ?
C16 C17 H17 119.8 . . ?
N19 C172 C171 124.7(9) . . ?
N19 C172 H172 117.6 . . ?
C171 C172 H172 117.6 . . ?
C136 C135 H135 120.2 . . ?
C132 C135 C136 119.6(8) . . ?
C132 C135 H135 120.2 . . ?
C130 C129 C131 121.5(8) . . ?
C128 C129 C130 116.2(8) . . ?
C128 C129 C131 121.9(9) . . ?
C165 C164 C163 178.5(11) . . ?
C46 C47 C48 121.8(10) . . ?
C46 C47 C49 124.2(9) . . ?
C48 C47 C49 114.0(8) . . ?
C105 C104 C103 177.1(14) . . ?
C76 C75 H75 119.5 . . ?
C72 C75 C76 121.0(8) . . ?
C72 C75 H75 119.5 . . ?
N7 C5 C6 114.8(8) . . ?
C4 C5 C6 125.1(9) . . ?
C4 C5 N7 120.0(9) . . ?
C83 C84 H84 121.6 . . ?
C83 C84 C85 116.7(8) . . ?
C85 C84 H84 121.6 . . ?
C61 C62 H62 122.5 . . ?
C63 C62 H62 122.5 . . ?
C63 C62 C61 115.0(8) . . ?
C41 C42 C43 122.0(8) . . ?
C45 C42 C41 118.8(9) . . ?
C45 C42 C43 118.9(9) . . ?
C51 C53 H53 119.5 . . ?
C54 C53 C51 120.9(11) . . ?
C54 C53 H53 119.5 . . ?
C75 C72 C71 121.3(8) . . ?
C75 C72 C73 117.0(8) . . ?
C73 C72 C71 121.6(8) . . ?
C166 C163 C164 126.2(8) . . ?
C166 C163 C162 119.2(8) . . ?
C164 C163 C162 114.5(8) . . ?
N3 C36 C35 115.9(9) . . ?
C37 C36 N3 120.5(8) . . ?
C37 C36 C35 123.7(8) . . ?
C109 C110 H110 180.0 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(8) . . ?
C8 C7 H7 119.7 . . ?
C80 C79 C77 175.9(9) . . ?
C135 C132 C133 117.7(8) . . ?
C135 C132 C131 122.1(8) . . ?
C131 C132 C133 119.7(9) . . ?
C108 C101 C99 120.8(8) . . ?
C102 C101 C108 118.1(9) . . ?
C102 C101 C99 120.7(9) . . ?
C40 C39 C41 121.7(8) . . ?
C40 C39 C38 119.1(9) . . ?
C38 C39 C41 119.2(9) . . ?
C42 C41 C39 122.9(9) . . ?
C42 C41 C48 120.3(8) . . ?
C48 C41 C39 116.4(8) . . ?
N10 C52 C51 123.3(9) . . ?
N10 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
N21 C112 H112 118.9 . . ?
C111 C112 N21 122.2(8) . . ?
C111 C112 H112 118.9 . . ?
N1 C31 H31 120.3 . . ?
N1 C31 C32 119.3(10) . . ?
C32 C31 H31 120.3 . . ?
C44 C43 C42 176.7(10) . . ?
C74 C73 C72 178.5(13) . . ?
N8 C65 C66 114.5(8) . . ?
N8 C65 C64 122.0(9) . . ?
C64 C65 C66 123.4(9) . . ?
C115 C114 H114 120.2 . . ?
C115 C114 C113 119.6(9) . . ?
C113 C114 H114 120.2 . . ?
C108 C107 H107 118.5 . . ?
C106 C107 C108 122.9(10) . . ?
C106 C107 H107 118.5 . . ?
C37 C38 H38 122.4 . . ?
C39 C38 C37 115.3(10) . . ?
C39 C38 H38 122.4 . . ?
C164 C165 H165 180.0 . . ?
C17 C16 C21 116.3(9) . . ?
C13 C16 C21 122.9(8) . . ?
C13 C16 C17 120.8(8) . . ?
N4 C86 C85 116.8(8) . . ?
N4 C86 C87 120.8(9) . . ?
C87 C86 C85 122.0(8) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.1(10) . . ?
C33 C32 H32 118.9 . . ?
C101 C102 H102 118.8 . . ?
C103 C102 C101 122.4(11) . . ?
C103 C102 H102 118.8 . . ?
N8 C61 C62 122.9(9) . . ?
N8 C61 H61 118.6 . . ?
C62 C61 H61 118.6 . . ?
C106 C103 C104 124.3(9) . . ?
C102 C103 C106 120.3(9) . . ?
C102 C103 C104 115.4(9) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 C69 121.6(9) . . ?
C67 C68 H68 119.2 . . ?
C53 C54 H54 121.2 . . ?
C53 C54 C55 117.7(10) . . ?
C55 C54 H54 121.2 . . ?
N19 C175 C176 118.8(8) . . ?
N19 C175 C174 117.8(9) . . ?
C174 C175 C176 123.4(9) . . ?
C134 C133 C132 175.4(13) . . ?
C169 C170 H170 180.0 . . ?
C95 C94 H94 120.1 . . ?
C93 C94 H94 120.1 . . ?
C93 C94 C95 119.8(11) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.0(8) . . ?
C13 C12 H12 118.5 . . ?
C10 C9 C11 120.2(8) . . ?
C8 C9 C11 126.1(8) . . ?
C8 C9 C10 113.3(9) . . ?
C16 C13 C12 118.6(8) . . ?
C16 C13 C14 123.1(9) . . ?
C12 C13 C14 118.2(8) . . ?
C140 C139 C137 174.6(13) . . ?
C46 C45 C42 122.3(9) . . ?
C46 C45 H45 118.8 . . ?
C42 C45 H45 118.8 . . ?
C79 C80 H80 180.0 . . ?
C161 C162 C163 119.7(9) . . ?
C161 C162 H162 120.2 . . ?
C163 C162 H162 120.2 . . ?
C111 C113 C114 117.5(9) . . ?
C111 C113 H113 121.3 . . ?
C114 C113 H113 121.3 . . ?
C65 C64 H64 122.8 . . ?
C63 C64 C65 114.5(9) . . ?
C63 C64 H64 122.8 . . ?
N6 C82 C81 125.2(8) . . ?
N6 C82 H82 117.4 . . ?
C81 C82 H82 117.4 . . ?
C136 C137 C139 120.2(9) . . ?
C138 C137 C136 120.7(8) . . ?
C138 C137 C139 118.9(9) . . ?
C146 C147 H147 118.9 . . ?
C146 C147 C148 122.3(10) . . ?
C148 C147 H147 118.9 . . ?
N18 C91 H91 119.0 . . ?
N18 C91 C92 122.0(10) . . ?
C92 C91 H91 119.0 . . ?
C66 C67 C68 117.2(9) . . ?
C66 C67 H67 121.4 . . ?
C68 C67 H67 121.4 . . ?
C110 C109 C108 174.4(11) . . ?
N16 C142 C141 126.1(9) . . ?
N16 C142 H142 117.0 . . ?
C141 C142 H142 117.0 . . ?
N18 C95 C96 115.2(8) . . ?
N18 C95 C94 123.8(9) . . ?
C94 C95 C96 121.0(9) . . ?
C97 C98 H98 120.7 . . ?
C97 C98 C99 118.6(9) . . ?
C99 C98 H98 120.7 . . ?
N10 C55 C54 122.9(9) . . ?
N10 C55 C56 114.6(9) . . ?
C54 C55 C56 122.2(9) . . ?
C128 C127 H127 123.1 . . ?
C126 C127 H127 123.1 . . ?
C126 C127 C128 113.7(10) . . ?
C96 C97 C98 120.4(10) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 H97 119.8 . . ?
N9 C10 C9 124.6(8) . . ?
N9 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
N13 C150 H150 117.4 . . ?
N13 C150 C149 125.1(10) . . ?
C149 C150 H150 117.4 . . ?
C15 C14 C13 178.1(13) . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C3 121.4(10) . . ?
C3 C4 H4 119.3 . . ?
C62 C63 H63 116.6 . . ?
C64 C63 C62 126.8(9) . . ?
C64 C63 H63 116.6 . . ?
C14 C15 H15 180.0 . . ?
N24 C130 C129 121.9(8) . . ?
N24 C130 H130 119.1 . . ?
C129 C130 H130 119.1 . . ?
C137 C138 H138 119.3 . . ?
C137 C138 C131 121.4(9) . . ?
C131 C138 H138 119.3 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.6(9) . . ?
C9 C8 H8 118.7 . . ?
N20 C120 H120 118.2 . . ?
C119 C120 N20 123.6(11) . . ?
C119 C120 H120 118.2 . . ?
C47 C48 C41 117.9(8) . . ?
C47 C48 H48 121.0 . . ?
C41 C48 H48 121.0 . . ?
N22 C176 C175 115.5(8) . . ?
N22 C176 C177 117.7(10) . . ?
C175 C176 C177 126.7(9) . . ?
C28 C0AA H0AA 121.9 . . ?
C30 C0AA H0AA 121.9 . . ?
C30 C0AA C28 116.1(10) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 C91 119.5(9) . . ?
C93 C92 H92 120.3 . . ?
C129 C128 C127 122.3(9) . . ?
C129 C128 H128 118.9 . . ?
C127 C128 H128 118.9 . . ?
C171 C173 H173 120.7 . . ?
C174 C173 C171 118.6(9) . . ?
C174 C173 H173 120.7 . . ?
N1 C35 C36 115.3(8) . . ?
N1 C35 C34 121.7(9) . . ?
C34 C35 C36 122.9(10) . . ?
C73 C74 H74 180.0 . . ?
C100 C99 C101 122.7(8) . . ?
C100 C99 C98 118.5(9) . . ?
C98 C99 C101 118.4(9) . . ?
N4 C90 H90 119.8 . . ?
N4 C90 C89 120.3(11) . . ?
C89 C90 H90 119.8 . . ?
N6 C85 C84 120.4(8) . . ?
N6 C85 C86 116.3(7) . . ?
C84 C85 C86 123.3(8) . . ?
N23 C125 C126 114.6(8) . . ?
N23 C125 C124 124.7(10) . . ?
C124 C125 C126 120.4(10) . . ?
C104 C105 H105 180.0 . . ?
C155 C154 H154 118.1 . . ?
C155 C154 C153 123.7(11) . . ?
C153 C154 H154 118.1 . . ?
N24 C126 C125 113.5(9) . . ?
C127 C126 N24 126.4(10) . . ?
C127 C126 C125 120.0(9) . . ?
C132 C131 C129 122.1(8) . . ?
C138 C131 C129 119.9(9) . . ?
C138 C131 C132 117.9(9) . . ?
C43 C44 H44 180.0 . . ?
C27 C28 C0AA 119.1(10) . . ?
C27 C28 H28 120.4 . . ?
C0AA C28 H28 120.4 . . ?
C150 C149 H149 121.8 . . ?
C150 C149 C148 116.4(10) . . ?
C148 C149 H149 121.8 . . ?
N14 C151 H151 119.2 . . ?
N14 C151 C152 121.7(11) . . ?
C152 C151 H151 119.2 . . ?
C151 C152 H152 120.0 . . ?
C151 C152 C153 120.1(10) . . ?
C153 C152 H152 120.0 . . ?
C133 C134 H134 180.0 . . ?
C50 C49 C47 175.4(11) . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C118 120.1(11) . . ?
C118 C119 H119 120.0 . . ?
C139 C140 H140 180.0 . . ?
N11 C60 H60 118.3 . . ?
C59 C60 N11 123.3(12) . . ?
C59 C60 H60 118.3 . . ?
N11 C56 C55 114.8(9) . . ?
N11 C56 C57 125.6(10) . . ?
C57 C56 C55 119.5(10) . . ?
C147 C148 C149 118.7(10) . . ?
C147 C148 H148 120.7 . . ?
C149 C148 H148 120.7 . . ?
C19 C20 H20 180.0 . . ?
C176 C177 H177 118.9 . . ?
C178 C177 C176 122.2(12) . . ?
C178 C177 H177 118.9 . . ?
C125 C124 H124 122.4 . . ?
C125 C124 C123 115.1(12) . . ?
C123 C124 H124 122.4 . . ?
N7 C1 H1 118.7 . . ?
C2 C1 N7 122.6(12) . . ?
C2 C1 H1 118.7 . . ?
C35 C34 H34 121.1 . . ?
C33 C34 C35 117.8(12) . . ?
C33 C34 H34 121.1 . . ?
C175 C174 H174 118.6 . . ?
C173 C174 C175 122.7(9) . . ?
C173 C174 H174 118.6 . . ?
C124 C123 H123 119.9 . . ?
C122 C123 C124 120.1(13) . . ?
C122 C123 H123 119.9 . . ?
C60 C59 H59 120.9 . . ?
C60 C59 C58 118.3(13) . . ?
C58 C59 H59 120.9 . . ?
C94 C93 H93 120.7 . . ?
C92 C93 C94 118.5(10) . . ?
C92 C93 H93 120.7 . . ?
C56 C57 H57 123.6 . . ?
C56 C57 C58 112.9(12) . . ?
C58 C57 H57 123.6 . . ?
C49 C50 H50 180.0 . . ?
C32 C33 C34 119.0(11) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C119 C118 H118 121.8 . . ?
C117 C118 C119 116.5(11) . . ?
C117 C118 H118 121.8 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(11) . . ?
C3 C2 H2 120.7 . . ?
N23 C121 H121 123.9 . . ?
N23 C121 C122 112.1(12) . . ?
C122 C121 H121 123.9 . . ?
C154 C153 C152 115.7(10) . . ?
C154 C153 H153 122.2 . . ?
C152 C153 H153 122.2 . . ?
N5 C30 C0AA 123.0(10) . . ?
N5 C30 H30 118.5 . . ?
C0AA C30 H30 118.5 . . ?
C4 C3 C2 117.3(10) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C90 C89 H89 122.0 . . ?
C88 C89 C90 116.1(11) . . ?
C88 C89 H89 122.0 . . ?
C59 C58 C57 122.7(13) . . ?
C59 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C123 C122 C121 125.4(12) . . ?
C123 C122 H122 117.3 . . ?
C121 C122 H122 117.3 . . ?
C86 C87 H87 121.6 . . ?
C86 C87 C88 116.8(10) . . ?
C88 C87 H87 121.6 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 C116 120.0(12) . . ?
C118 C117 H117 120.0 . . ?
N22 C180 H180 118.4 . . ?
C179 C180 N22 123.2(12) . . ?
C179 C180 H180 118.4 . . ?
C180 C179 H179 120.3 . . ?
C180 C179 C178 119.4(13) . . ?
C178 C179 H179 120.3 . . ?
C89 C88 C87 123.9(12) . . ?
C89 C88 H88 118.1 . . ?
C87 C88 H88 118.1 . . ?
C177 C178 C179 119.7(13) . . ?
C177 C178 H178 120.2 . . ?
C179 C178 H178 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn3 N13 C146 C145 5.6(9) . . . . ?
Zn3 N13 C146 C147 -179.2(6) . . . . ?
Zn3 N13 C150 C149 177.2(9) . . . . ?
Zn3 N16 C145 C146 6.0(10) . . . . ?
Zn3 N16 C145 C144 -175.3(8) . . . . ?
Zn3 N16 C142 C141 169.2(7) . . . . ?
Zn3 N14 C155 C156 5.9(10) . . . . ?
Zn3 N14 C155 C154 179.9(9) . . . . ?
Zn3 N14 C151 C152 176.5(8) . . . . ?
Zn3 N17 C100 C99 168.1(8) . . . . ?
Zn3 N17 C96 C95 6.2(10) . . . . ?
Zn3 N17 C96 C97 -174.2(8) . . . . ?
Zn3 N15 C156 C157 -169.3(7) . . . . ?
Zn3 N15 C156 C155 2.1(10) . . . . ?
Zn3 N15 C160 C159 166.3(7) . . . . ?
Zn3 N18 C91 C92 -177.4(8) . . . . ?
Zn3 N18 C95 C96 0.9(11) . . . . ?
Zn3 N18 C95 C94 -179.8(9) . . . . ?
Zn1 N6 C82 C81 168.7(7) . . . . ?
Zn1 N6 C85 C84 -176.6(8) . . . . ?
Zn1 N6 C85 C86 2.2(12) . . . . ?
Zn1 N2 C25 C26 1.4(9) . . . . ?
Zn1 N2 C25 C24 -175.5(6) . . . . ?
Zn1 N2 C22 C21 169.0(6) . . . . ?
Zn1 N3 C40 C39 167.4(7) . . . . ?
Zn1 N3 C36 C37 -174.1(7) . . . . ?
Zn1 N3 C36 C35 6.9(10) . . . . ?
Zn1 N4 C86 C85 -4.7(13) . . . . ?
Zn1 N4 C86 C87 168.6(9) . . . . ?
Zn1 N4 C90 C89 -166.1(10) . . . . ?
Zn1 N5 C26 C25 -0.4(10) . . . . ?
Zn1 N5 C26 C27 174.8(7) . . . . ?
Zn1 N5 C30 C0AA -175.5(8) . . . . ?
Zn1 N1 C31 C32 174.2(7) . . . . ?
Zn1 N1 C35 C36 5.1(10) . . . . ?
Zn1 N1 C35 C34 -178.1(8) . . . . ?
Zn4 N19 C172 C171 167.0(6) . . . . ?
Zn4 N19 C175 C176 5.0(12) . . . . ?
Zn4 N19 C175 C174 -174.0(8) . . . . ?
Zn4 N21 C115 C116 1.3(10) . . . . ?
Zn4 N21 C115 C114 -165.9(7) . . . . ?
Zn4 N21 C112 C111 165.3(7) . . . . ?
Zn4 N23 C125 C126 -3.1(12) . . . . ?
Zn4 N23 C125 C124 -176.6(9) . . . . ?
Zn4 N23 C121 C122 175.8(10) . . . . ?
Zn4 N24 C130 C129 171.0(6) . . . . ?
Zn4 N24 C126 C127 -173.1(9) . . . . ?
Zn4 N24 C126 C125 3.3(11) . . . . ?
Zn4 N20 C116 C115 0.5(10) . . . . ?
Zn4 N20 C116 C117 179.6(8) . . . . ?
Zn4 N20 C120 C119 179.7(10) . . . . ?
Zn4 N22 C176 C175 -1.3(14) . . . . ?
Zn4 N22 C176 C177 178.4(11) . . . . ?
Zn4 N22 C180 C179 179.4(13) . . . . ?
Zn2 N12 C70 C69 166.7(7) . . . . ?
Zn2 N12 C66 C65 9.4(9) . . . . ?
Zn2 N12 C66 C67 -171.5(7) . . . . ?
Zn2 N9 C6 C5 4.4(10) . . . . ?
Zn2 N9 C6 C7 -177.1(7) . . . . ?
Zn2 N9 C10 C9 168.0(7) . . . . ?
Zn2 N8 C65 C66 8.9(10) . . . . ?
Zn2 N8 C65 C64 -169.2(7) . . . . ?
Zn2 N8 C61 C62 172.8(8) . . . . ?
Zn2 N10 C52 C51 165.1(7) . . . . ?
Zn2 N10 C55 C54 -165.2(8) . . . . ?
Zn2 N10 C55 C56 8.6(11) . . . . ?
Zn2 N11 C60 C59 169.9(11) . . . . ?
Zn2 N11 C56 C55 10.7(12) . . . . ?
Zn2 N11 C56 C57 -167.4(12) . . . . ?
Zn2 N7 C5 C6 -2.2(10) . . . . ?
Zn2 N7 C5 C4 174.9(8) . . . . ?
Zn2 N7 C1 C2 -174.8(9) . . . . ?
N2 C25 C24 C23 5.8(12) . . . . ?
N19 C175 C176 N22 -2.6(16) . . . . ?
N19 C175 C176 C177 177.7(13) . . . . ?
N19 C175 C174 C173 3.1(18) . . . . ?
N12 C70 C69 C71 -173.3(8) . . . . ?
N12 C70 C69 C68 1.1(13) . . . . ?
N12 C66 C65 N8 -12.1(11) . . . . ?
N12 C66 C65 C64 165.9(8) . . . . ?
N12 C66 C67 C68 5.2(14) . . . . ?
N13 C146 C147 C148 4.6(14) . . . . ?
N13 C150 C149 C148 -0.9(17) . . . . ?
N16 C145 C146 N13 -7.7(11) . . . . ?
N16 C145 C146 C147 177.6(8) . . . . ?
N16 C145 C144 C143 7.2(15) . . . . ?
N14 C155 C154 C153 2.4(19) . . . . ?
N14 C151 C152 C153 4.7(18) . . . . ?
N3 C40 C39 C41 -170.8(9) . . . . ?
N3 C40 C39 C38 7.2(15) . . . . ?
N3 C36 C35 N1 -7.9(12) . . . . ?
N3 C36 C35 C34 175.3(9) . . . . ?
N9 C6 C5 N7 -1.6(12) . . . . ?
N9 C6 C5 C4 -178.5(10) . . . . ?
N9 C6 C7 C8 10.1(15) . . . . ?
N21 C115 C116 N20 -1.2(12) . . . . ?
N21 C115 C116 C117 179.7(10) . . . . ?
N21 C115 C114 C113 -5.7(14) . . . . ?
N17 C100 C99 C101 -167.3(9) . . . . ?
N17 C100 C99 C98 5.2(16) . . . . ?
N17 C96 C95 N18 -4.7(12) . . . . ?
N17 C96 C95 C94 176.0(10) . . . . ?
N17 C96 C97 C98 5.4(16) . . . . ?
N4 C86 C85 N6 1.7(15) . . . . ?
N4 C86 C85 C84 -179.5(11) . . . . ?
N4 C86 C87 C88 5.0(19) . . . . ?
N4 C90 C89 C88 -9(2) . . . . ?
N8 C65 C64 C63 -3.2(13) . . . . ?
N15 C156 C157 C158 -1.0(15) . . . . ?
N15 C156 C155 N14 -5.3(12) . . . . ?
N15 C156 C155 C154 -179.1(10) . . . . ?
N10 C55 C56 N11 -12.8(14) . . . . ?
N10 C55 C56 C57 165.4(12) . . . . ?
N11 C60 C59 C58 -2(2) . . . . ?
N11 C56 C57 C58 -4(2) . . . . ?
N5 C26 C25 N2 -0.7(11) . . . . ?
N5 C26 C25 C24 176.2(7) . . . . ?
N5 C26 C27 C28 4.3(13) . . . . ?
N1 C31 C32 C33 5.8(17) . . . . ?
N1 C35 C34 C33 2.1(16) . . . . ?
C168 C167 C166 C171 -173.2(8) . . . . ?
C168 C167 C166 C163 2.8(14) . . . . ?
C168 C161 C159 C158 140.5(9) . . . . ?
C168 C161 C159 C160 -44.4(13) . . . . ?
C168 C161 C162 C163 -0.1(12) . . . . ?
C145 N16 C142 C141 -0.7(14) . . . . ?
C145 C146 C147 C148 179.2(10) . . . . ?
N18 C91 C92 C93 -3.0(17) . . . . ?
C18 C11 C12 C13 1.8(13) . . . . ?
C18 C11 C9 C10 -47.6(13) . . . . ?
C18 C11 C9 C8 140.5(10) . . . . ?
C18 C17 C16 C21 -175.8(8) . . . . ?
C18 C17 C16 C13 3.5(14) . . . . ?
N23 C125 C126 N24 -0.1(13) . . . . ?
N23 C125 C126 C127 176.5(10) . . . . ?
N23 C125 C124 C123 -4.1(19) . . . . ?
N23 C121 C122 C123 7(3) . . . . ?
C167 C168 C161 C159 173.0(8) . . . . ?
C167 C168 C161 C162 -0.1(12) . . . . ?
C167 C166 C163 C164 173.6(9) . . . . ?
C167 C166 C163 C162 -2.9(13) . . . . ?
C26 N5 C30 C0AA 1.7(15) . . . . ?
C26 C25 C24 C23 -171.0(8) . . . . ?
C26 C27 C28 C0AA -4.9(14) . . . . ?
C161 C168 C167 C166 -1.3(13) . . . . ?
C161 C159 C158 C157 171.5(9) . . . . ?
C161 C159 C160 N15 -170.7(9) . . . . ?
C159 C161 C162 C163 -173.5(8) . . . . ?
N20 C116 C117 C118 -1.8(18) . . . . ?
N20 C120 C119 C118 3(2) . . . . ?
C141 C143 C144 C145 -4.8(14) . . . . ?
C141 C136 C135 C132 -173.3(9) . . . . ?
C141 C136 C137 C139 -9.0(14) . . . . ?
C141 C136 C137 C138 177.0(9) . . . . ?
C77 C76 C81 C83 143.4(9) . . . . ?
C77 C76 C81 C82 -45.9(12) . . . . ?
C77 C76 C75 C72 3.2(12) . . . . ?
C77 C78 C71 C69 -174.9(8) . . . . ?
C77 C78 C71 C72 1.1(12) . . . . ?
C25 N2 C22 C21 -4.0(12) . . . . ?
C25 C26 C27 C28 178.8(8) . . . . ?
C27 C26 C25 N2 -175.6(8) . . . . ?
C27 C26 C25 C24 1.3(13) . . . . ?
C100 N17 C96 C95 179.7(8) . . . . ?
C100 N17 C96 C97 -0.7(14) . . . . ?
C23 C21 C22 N2 6.4(13) . . . . ?
C23 C21 C16 C17 -41.8(12) . . . . ?
C23 C21 C16 C13 139.0(10) . . . . ?
C70 N12 C66 C65 175.1(7) . . . . ?
C70 N12 C66 C67 -5.7(12) . . . . ?
C70 C69 C71 C78 129.3(10) . . . . ?
C70 C69 C71 C72 -46.4(13) . . . . ?
C70 C69 C68 C67 -1.5(14) . . . . ?
C6 N9 C10 C9 -0.6(15) . . . . ?
C6 C5 C4 C3 176.3(10) . . . . ?
C6 C7 C8 C9 -5.4(17) . . . . ?
C21 C23 C24 C25 -3.4(13) . . . . ?
C21 C16 C13 C12 175.2(8) . . . . ?
C21 C16 C13 C14 -6.4(14) . . . . ?
C143 C141 C136 C135 -38.8(12) . . . . ?
C143 C141 C136 C137 141.8(9) . . . . ?
C143 C141 C142 N16 2.6(14) . . . . ?
C69 C71 C72 C75 173.0(8) . . . . ?
C69 C71 C72 C73 -7.8(12) . . . . ?
C69 C68 C67 C66 -1.4(15) . . . . ?
C146 N13 C150 C149 1.6(15) . . . . ?
C146 C145 C144 C143 -174.2(8) . . . . ?
C146 C147 C148 C149 -3.8(18) . . . . ?
C169 C168 C167 C166 -179.2(9) . . . . ?
C169 C168 C161 C159 -9.2(13) . . . . ?
C169 C168 C161 C162 177.7(8) . . . . ?
C76 C77 C78 C71 3.0(12) . . . . ?
C76 C81 C83 C84 167.9(10) . . . . ?
C76 C81 C82 N6 -164.9(9) . . . . ?
C76 C75 C72 C71 0.9(12) . . . . ?
C76 C75 C72 C73 -178.3(8) . . . . ?
C78 C77 C76 C81 173.0(7) . . . . ?
C78 C77 C76 C75 -5.1(11) . . . . ?
C78 C71 C72 C75 -3.1(12) . . . . ?
C78 C71 C72 C73 176.1(8) . . . . ?
C66 N12 C70 C69 2.4(12) . . . . ?
C66 C65 C64 C63 178.9(9) . . . . ?
C111 C106 C107 C108 -172.2(8) . . . . ?
C111 C106 C103 C104 -9.3(14) . . . . ?
C111 C106 C103 C102 171.5(8) . . . . ?
C81 C76 C75 C72 -174.9(8) . . . . ?
C81 C83 C84 C85 -2.9(17) . . . . ?
C40 N3 C36 C37 -1.6(14) . . . . ?
C40 N3 C36 C35 179.4(9) . . . . ?
C40 C39 C41 C42 -42.6(13) . . . . ?
C40 C39 C41 C48 130.8(9) . . . . ?
C40 C39 C38 C37 -4.5(13) . . . . ?
C71 C69 C68 C67 173.0(9) . . . . ?
N7 C5 C4 C3 -0.5(17) . . . . ?
N7 C1 C2 C3 1.3(19) . . . . ?
C108 C101 C102 C103 -2.2(13) . . . . ?
C108 C101 C99 C100 -42.6(13) . . . . ?
C108 C101 C99 C98 144.9(10) . . . . ?
C156 N15 C160 C159 -3.6(13) . . . . ?
C156 C157 C158 C159 2.2(15) . . . . ?
C156 C155 C154 C153 176.1(11) . . . . ?
N22 C176 C177 C178 -3(3) . . . . ?
N22 C180 C179 C178 7(3) . . . . ?
C11 C18 C17 C16 -0.2(13) . . . . ?
C11 C12 C13 C16 1.3(14) . . . . ?
C11 C12 C13 C14 -177.1(9) . . . . ?
C11 C9 C10 N9 -167.7(9) . . . . ?
C11 C9 C8 C7 170.3(10) . . . . ?
C157 C156 C155 N14 166.0(9) . . . . ?
C157 C156 C155 C154 -7.7(16) . . . . ?
C155 N14 C151 C152 -3.3(16) . . . . ?
C155 C156 C157 C158 -171.6(9) . . . . ?
C155 C154 C153 C152 -1(2) . . . . ?
C19 C18 C11 C12 176.1(8) . . . . ?
C19 C18 C11 C9 -4.2(13) . . . . ?
C19 C18 C17 C16 -178.7(8) . . . . ?
C158 C159 C160 N15 4.7(14) . . . . ?
C160 N15 C156 C157 1.5(13) . . . . ?
C160 N15 C156 C155 173.0(8) . . . . ?
C160 C159 C158 C157 -3.8(14) . . . . ?
C106 C111 C112 N21 -171.2(8) . . . . ?
C106 C111 C113 C114 172.9(8) . . . . ?
C37 C36 C35 N1 173.2(9) . . . . ?
C37 C36 C35 C34 -3.6(15) . . . . ?
C24 C23 C21 C22 -2.5(13) . . . . ?
C24 C23 C21 C16 170.9(8) . . . . ?
C136 C141 C143 C144 172.7(9) . . . . ?
C136 C141 C142 N16 -169.9(8) . . . . ?
C136 C135 C132 C133 -177.0(9) . . . . ?
C136 C135 C132 C131 -4.5(15) . . . . ?
C136 C137 C138 C131 -3.1(15) . . . . ?
C171 C166 C163 C164 -10.4(14) . . . . ?
C171 C166 C163 C162 173.1(8) . . . . ?
C171 C173 C174 C175 1.0(18) . . . . ?
C22 N2 C25 C26 174.9(7) . . . . ?
C22 N2 C25 C24 -2.0(11) . . . . ?
C22 C21 C16 C17 131.8(9) . . . . ?
C22 C21 C16 C13 -47.5(12) . . . . ?
C51 C46 C47 C48 175.8(9) . . . . ?
C51 C46 C47 C49 -6.1(15) . . . . ?
C51 C46 C45 C42 -172.7(9) . . . . ?
C51 C53 C54 C55 4.2(16) . . . . ?
C83 C81 C82 N6 6.7(14) . . . . ?
C83 C84 C85 N6 6.4(16) . . . . ?
C83 C84 C85 C86 -172.4(10) . . . . ?
C46 C51 C53 C54 171.9(10) . . . . ?
C46 C51 C52 N10 -173.2(9) . . . . ?
C46 C47 C48 C41 0.3(13) . . . . ?
C115 N21 C112 C111 -6.9(13) . . . . ?
C115 C116 C117 C118 177.2(11) . . . . ?
C115 C114 C113 C111 3.8(13) . . . . ?
C166 C171 C172 N19 -169.9(8) . . . . ?
C166 C171 C173 C174 171.8(10) . . . . ?
C166 C163 C162 C161 1.5(12) . . . . ?
C116 N20 C120 C119 -1.0(17) . . . . ?
C116 C115 C114 C113 -171.9(9) . . . . ?
C144 C145 C146 N13 173.6(9) . . . . ?
C144 C145 C146 C147 -1.2(14) . . . . ?
C96 N17 C100 C99 -4.8(14) . . . . ?
C17 C18 C11 C12 -2.4(12) . . . . ?
C17 C18 C11 C9 177.4(8) . . . . ?
C17 C16 C13 C12 -4.0(14) . . . . ?
C17 C16 C13 C14 174.4(9) . . . . ?
C172 N19 C175 C176 177.3(9) . . . . ?
C172 N19 C175 C174 -1.7(14) . . . . ?
C172 C171 C166 C167 134.2(9) . . . . ?
C172 C171 C166 C163 -41.8(13) . . . . ?
C172 C171 C173 C174 -6.2(15) . . . . ?
C135 C136 C137 C139 171.7(9) . . . . ?
C135 C136 C137 C138 -2.3(14) . . . . ?
C135 C132 C131 C129 175.3(9) . . . . ?
C135 C132 C131 C138 -0.9(15) . . . . ?
C164 C163 C162 C161 -175.3(8) . . . . ?
C47 C46 C45 C42 6.6(14) . . . . ?
C75 C76 C81 C83 -38.5(13) . . . . ?
C75 C76 C81 C82 132.1(9) . . . . ?
C5 C6 C7 C8 -171.6(10) . . . . ?
C5 N7 C1 C2 -2.6(17) . . . . ?
C5 C4 C3 C2 -0.7(18) . . . . ?
C42 C41 C48 C47 0.1(13) . . . . ?
C53 C51 C46 C47 142.2(11) . . . . ?
C53 C51 C46 C45 -38.5(15) . . . . ?
C53 C51 C52 N10 2.3(15) . . . . ?
C53 C54 C55 N10 -4.2(16) . . . . ?
C53 C54 C55 C56 -177.5(10) . . . . ?
C36 N3 C40 C39 -4.0(15) . . . . ?
C36 C37 C38 C39 -0.8(14) . . . . ?
C36 C35 C34 C33 178.7(10) . . . . ?
C7 C6 C5 N7 -179.9(9) . . . . ?
C7 C6 C5 C4 3.1(16) . . . . ?
C79 C77 C76 C81 -7.3(12) . . . . ?
C79 C77 C76 C75 174.7(7) . . . . ?
C79 C77 C78 C71 -176.8(8) . . . . ?
C101 C108 C107 C106 -2.1(14) . . . . ?
C101 C102 C103 C106 3.0(13) . . . . ?
C101 C102 C103 C104 -176.2(8) . . . . ?
C39 C41 C48 C47 -173.5(8) . . . . ?
C41 C42 C45 C46 -6.3(14) . . . . ?
C41 C39 C38 C37 173.6(8) . . . . ?
C52 N10 C55 C54 3.2(15) . . . . ?
C52 N10 C55 C56 177.0(8) . . . . ?
C52 C51 C46 C47 -42.7(14) . . . . ?
C52 C51 C46 C45 136.6(10) . . . . ?
C52 C51 C53 C54 -3.2(16) . . . . ?
C112 N21 C115 C116 174.3(8) . . . . ?
C112 N21 C115 C114 7.0(13) . . . . ?
C112 C111 C106 C107 136.7(9) . . . . ?
C112 C111 C106 C103 -38.1(13) . . . . ?
C112 C111 C113 C114 -3.7(13) . . . . ?
C31 N1 C35 C36 -175.5(8) . . . . ?
C31 N1 C35 C34 1.4(14) . . . . ?
C31 C32 C33 C34 -2.3(19) . . . . ?
C43 C42 C41 C39 -9.9(14) . . . . ?
C43 C42 C41 C48 177.0(9) . . . . ?
C43 C42 C45 C46 179.3(9) . . . . ?
C65 N8 C61 C62 -0.6(14) . . . . ?
C65 C66 C67 C68 -175.7(9) . . . . ?
C65 C64 C63 C62 -2.8(16) . . . . ?
C114 C115 C116 N20 165.9(9) . . . . ?
C114 C115 C116 C117 -13.2(15) . . . . ?
C107 C108 C101 C102 1.6(13) . . . . ?
C107 C108 C101 C99 174.5(8) . . . . ?
C107 C106 C103 C104 175.9(8) . . . . ?
C107 C106 C103 C102 -3.2(13) . . . . ?
C38 C37 C36 N3 3.9(14) . . . . ?
C38 C37 C36 C35 -177.2(9) . . . . ?
C38 C39 C41 C42 139.4(9) . . . . ?
C38 C39 C41 C48 -47.2(12) . . . . ?
C16 C21 C22 N2 -167.3(7) . . . . ?
C86 N4 C90 C89 9(2) . . . . ?
C86 C87 C88 C89 -6(2) . . . . ?
C102 C101 C99 C100 130.0(11) . . . . ?
C102 C101 C99 C98 -42.4(13) . . . . ?
C61 N8 C65 C66 -177.2(8) . . . . ?
C61 N8 C65 C64 4.8(13) . . . . ?
C61 C62 C63 C64 6.5(16) . . . . ?
C103 C106 C107 C108 2.9(13) . . . . ?
C68 C69 C71 C78 -44.8(13) . . . . ?
C68 C69 C71 C72 139.5(9) . . . . ?
C54 C55 C56 N11 161.0(10) . . . . ?
C54 C55 C56 C57 -20.8(17) . . . . ?
C175 N19 C172 C171 -4.0(13) . . . . ?
C175 C176 C177 C178 177.0(18) . . . . ?
C133 C132 C131 C129 -12.4(15) . . . . ?
C133 C132 C131 C138 171.5(10) . . . . ?
C12 C11 C9 C10 132.2(9) . . . . ?
C12 C11 C9 C8 -39.8(14) . . . . ?
C9 C11 C12 C13 -177.9(8) . . . . ?
C139 C137 C138 C131 -177.2(10) . . . . ?
C45 C46 C47 C48 -3.5(14) . . . . ?
C45 C46 C47 C49 174.5(9) . . . . ?
C45 C42 C41 C39 175.9(8) . . . . ?
C45 C42 C41 C48 2.8(13) . . . . ?
C162 C161 C159 C158 -46.2(13) . . . . ?
C162 C161 C159 C160 128.9(9) . . . . ?
C113 C111 C106 C107 -39.9(12) . . . . ?
C113 C111 C106 C103 145.3(9) . . . . ?
C113 C111 C112 N21 5.4(13) . . . . ?
C82 N6 C85 C84 -3.4(15) . . . . ?
C82 N6 C85 C86 175.5(9) . . . . ?
C82 C81 C83 C84 -3.2(15) . . . . ?
C137 C136 C135 C132 6.0(14) . . . . ?
C137 C138 C131 C129 -171.5(9) . . . . ?
C137 C138 C131 C132 4.8(15) . . . . ?
C91 N18 C95 C96 178.8(8) . . . . ?
C91 N18 C95 C94 -1.9(15) . . . . ?
C91 C92 C93 C94 -2.2(19) . . . . ?
C67 C66 C65 N8 168.7(9) . . . . ?
C67 C66 C65 C64 -13.3(13) . . . . ?
C109 C108 C101 C102 179.2(9) . . . . ?
C109 C108 C101 C99 -8.0(14) . . . . ?
C109 C108 C107 C106 -179.7(9) . . . . ?
C142 N16 C145 C146 176.8(8) . . . . ?
C142 N16 C145 C144 -4.5(14) . . . . ?
C142 C141 C143 C144 0.3(13) . . . . ?
C142 C141 C136 C135 133.1(9) . . . . ?
C142 C141 C136 C137 -46.2(13) . . . . ?
C95 N18 C91 C92 4.9(15) . . . . ?
C95 C96 C97 C98 -175.1(10) . . . . ?
C95 C94 C93 C92 5(2) . . . . ?
C55 N10 C52 C51 -2.2(14) . . . . ?
C55 C56 C57 C58 178.1(13) . . . . ?
C97 C96 C95 N18 175.8(10) . . . . ?
C97 C96 C95 C94 -3.5(16) . . . . ?
C97 C98 C99 C100 -0.2(16) . . . . ?
C97 C98 C99 C101 172.6(9) . . . . ?
C10 N9 C6 C5 174.5(9) . . . . ?
C10 N9 C6 C7 -7.1(14) . . . . ?
C10 C9 C8 C7 -2.1(15) . . . . ?
C150 N13 C146 C145 -178.5(8) . . . . ?
C150 N13 C146 C147 -3.4(12) . . . . ?
C150 C149 C148 C147 1.8(18) . . . . ?
C63 C62 C61 N8 -4.6(15) . . . . ?
C130 N24 C126 C127 3.3(16) . . . . ?
C130 N24 C126 C125 179.7(8) . . . . ?
C130 C129 C128 C127 -2.5(14) . . . . ?
C130 C129 C131 C132 -45.1(13) . . . . ?
C130 C129 C131 C138 131.0(10) . . . . ?
C8 C9 C10 N9 5.2(14) . . . . ?
C120 N20 C116 C115 -178.8(9) . . . . ?
C120 N20 C116 C117 0.3(14) . . . . ?
C120 C119 C118 C117 -4(2) . . . . ?
C176 N22 C180 C179 -5(2) . . . . ?
C176 C175 C174 C173 -175.8(12) . . . . ?
C176 C177 C178 C179 5(3) . . . . ?
C128 C129 C130 N24 4.8(13) . . . . ?
C128 C129 C131 C132 141.6(10) . . . . ?
C128 C129 C131 C138 -42.3(14) . . . . ?
C128 C127 C126 N24 -1.0(16) . . . . ?
C128 C127 C126 C125 -177.1(9) . . . . ?
C173 C171 C166 C167 -43.7(13) . . . . ?
C173 C171 C166 C163 140.3(10) . . . . ?
C173 C171 C172 N19 8.1(13) . . . . ?
C35 N1 C31 C32 -5.2(14) . . . . ?
C35 C34 C33 C32 -1.6(18) . . . . ?
C99 C101 C102 C103 -175.0(8) . . . . ?
C99 C98 C97 C96 -4.9(17) . . . . ?
C90 N4 C86 C85 179.5(11) . . . . ?
C90 N4 C86 C87 -7.2(18) . . . . ?
C90 C89 C88 C87 7(3) . . . . ?
C85 N6 C82 C81 -3.5(14) . . . . ?
C85 C86 C87 C88 177.9(13) . . . . ?
C125 N23 C121 C122 -1.2(18) . . . . ?
C125 C124 C123 C122 9(3) . . . . ?
C126 N24 C130 C129 -5.2(13) . . . . ?
C126 C127 C128 C129 0.7(16) . . . . ?
C126 C125 C124 C123 -177.2(14) . . . . ?
C131 C129 C130 N24 -168.8(8) . . . . ?
C131 C129 C128 C127 171.1(10) . . . . ?
C28 C0AA C30 N5 -2.3(15) . . . . ?
C151 N14 C155 C156 -174.3(9) . . . . ?
C151 N14 C155 C154 -0.3(15) . . . . ?
C151 C152 C153 C154 -2.5(19) . . . . ?
C49 C47 C48 C41 -178.0(8) . . . . ?
C119 C118 C117 C116 3.7(19) . . . . ?
C60 N11 C56 C55 178.5(9) . . . . ?
C60 N11 C56 C57 0.4(18) . . . . ?
C60 C59 C58 C57 -2(3) . . . . ?
C56 N11 C60 C59 3.0(18) . . . . ?
C56 C57 C58 C59 4(3) . . . . ?
C124 C125 C126 N24 173.7(10) . . . . ?
C124 C125 C126 C127 -9.7(16) . . . . ?
C124 C123 C122 C121 -11(3) . . . . ?
C1 N7 C5 C6 -175.0(9) . . . . ?
C1 N7 C5 C4 2.1(15) . . . . ?
C1 C2 C3 C4 0.4(19) . . . . ?
C174 C175 C176 N22 176.3(11) . . . . ?
C174 C175 C176 C177 -3(2) . . . . ?
C93 C94 C95 N18 -3.2(19) . . . . ?
C93 C94 C95 C96 176.1(11) . . . . ?
C121 N23 C125 C126 173.9(10) . . . . ?
C121 N23 C125 C124 0.4(17) . . . . ?
C30 N5 C26 C25 -177.8(8) . . . . ?
C30 N5 C26 C27 -2.6(13) . . . . ?
C30 C0AA C28 C27 3.9(14) . . . . ?
C87 C86 C85 N6 -171.5(10) . . . . ?
C87 C86 C85 C84 7.3(18) . . . . ?
C180 N22 C176 C175 -177.6(11) . . . . ?
C180 N22 C176 C177 2.1(18) . . . . ?
C180 C179 C178 C177 -8(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 3366 electrons were 
found in a volume of 11111Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
8[ClO4], 15[CH3CN], 12[H2O] per Asymmetric Unit 
which account for 2888 electrons 
per unit cell.
;
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 -0.564 -0.119 -0.391 10871.0 3309.6 '32 ClO4'
2 0.093 0.703 0.835 30.1 7.3 '7.5 CH3CN'
3 0.093 0.797 0.335 30.1 7.3 '7.5 CH3CN'
4 0.398 0.591 0.831 30.2 0.0 '7.5 CH3CN'
5 0.398 0.909 0.331 30.2 0.0 '7.5 CH3CN'
6 0.602 0.091 0.669 30.2 0.0 '7.5 CH3CN'
7 0.602 0.409 0.169 30.2 0.0 '7.5 CH3CN'
8 0.907 0.203 0.665 30.1 7.4 '7.5 CH3CN'
9 0.907 0.297 0.165 30.1 7.4 '7.5 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pbcn_a
_database_code_depnum_ccdc_archive 'CCDC 2176491'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C90 H54 Co2 N12, 4[C2H3N], 4[ClO4]'
_chemical_formula_sum            'C98 H66 Cl4 Co2 N16 O16'
_chemical_formula_weight         1983.32
_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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.876(3)
_cell_length_b                   40.319(8)
_cell_length_c                   33.407(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18690(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.219
_cell_measurement_theta_min      2.089
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             8128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            199521
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.219
_diffrn_reflns_theta_max         25.219
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   Synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6920
_reflns_number_total             16797
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         16797
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.1468
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+95.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3449
_refine_ls_wR_factor_ref         0.3880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C33-C34
 1.45 with sigma of 0.02
 C75-C72
 1.45 with sigma of 0.02
 C19-C20
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.0005
Uanis(N10) = Uanis(C86) = Uanis(C87) = Uanis(C88) = Uanis(C90) = Uanis(C89)
Uanis(C27) = Uanis(C56) = Uanis(C57) = Uanis(C58) = Uanis(C59) = Uanis(C60) =
Uanis(N4)
Uanis(C15) = Uanis(C14)
4.a Aromatic/amide H refined with riding coordinates:
 C55(H55), C50(H50), C45(H45), C85(H85), C70(H70), C67(H67), C12(H12),
 C22(H22), C80(H80), C38(H38), C10(H10), C52(H52), C64(H64), C7(H7), C40(H40),
 C68(H68), C82(H82), C87(H87), C88(H88), C89(H89), C90(H90), C83(H83), C2(H2),
 C17(H17), C53(H53), C37(H37), C3(H3), C60(H60), C75(H75), C63(H63), C61(H61),
 C1(H1), C8(H8), C62(H62), C31(H31), C27(H27), C25(H25), C34(H34), C4(H4),
 C24(H24), C28(H28), C29(H29), C30(H30), C59(H59), C32(H32), C57(H57), C33(H33),
  C58(H58)
4.b Fitted hexagon refined as free rotating group:
 C86(C87,C88,C89,C90,N10)
4.c :
 C49(H49), C44(H44), C79(H79), C20(H20), C15(H15), C74(H74)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.43805(13) 0.78890(4) 0.40690(5) 0.1376(6) Uani 1 1 d . . . . .
Co2 Co 0.65793(15) 0.50061(4) 0.38972(5) 0.1487(7) Uani 1 1 d . . . . .
N3 N 0.3919(8) 0.7550(3) 0.3613(3) 0.138(3) Uani 1 1 d . . . . .
N6 N 0.4113(7) 0.7542(3) 0.4539(3) 0.126(3) Uani 1 1 d . . . . .
N2 N 0.5807(8) 0.7721(2) 0.3979(3) 0.135(3) Uani 1 1 d . . . . .
N11 N 0.7422(8) 0.5360(2) 0.4203(3) 0.150(4) Uani 1 1 d . . . . .
N8 N 0.6466(9) 0.5333(3) 0.3379(3) 0.144(3) Uani 1 1 d . . . . .
N9 N 0.5226(8) 0.5176(3) 0.4129(3) 0.145(4) Uani 1 1 d . . . . .
N5 N 0.4650(8) 0.8166(3) 0.4597(3) 0.156(4) Uani 1 1 d . . . . .
N1 N 0.4955(10) 0.8237(2) 0.3633(3) 0.142(3) Uani 1 1 d . . . . .
N7 N 0.7794(8) 0.4843(3) 0.3544(3) 0.146(3) Uani 1 1 d . . . . .
C47 C 0.5348(10) 0.6755(3) 0.3026(3) 0.130(4) Uani 1 1 d . . . . .
N12 N 0.7084(9) 0.4737(3) 0.4400(3) 0.156(4) Uani 1 1 d . . . . .
C51 C 0.3957(10) 0.7054(4) 0.3261(4) 0.135(4) Uani 1 1 d . . . . .
C54 C 0.3022(14) 0.7606(3) 0.3523(4) 0.141(4) Uani 1 1 d . . . . .
C46 C 0.4370(9) 0.6753(3) 0.3149(3) 0.124(3) Uani 1 1 d . . . . .
C55 C 0.4349(10) 0.7297(3) 0.3483(4) 0.126(4) Uani 1 1 d . . . . .
H55 H 0.501299 0.727583 0.354772 0.151 Uiso 1 1 calc R U . . .
C50 C 0.5838(9) 0.6417(3) 0.2958(3) 0.120(3) Uani 1 1 d . . . . .
H50 H 0.647215 0.641434 0.285124 0.144 Uiso 1 1 calc R U . . .
C11 C 0.7360(10) 0.6947(3) 0.4165(4) 0.136(4) Uani 1 1 d . . . . .
C6 C 0.6401(12) 0.7874(3) 0.3722(4) 0.131(4) Uani 1 1 d . . . . .
N4 N 0.2872(9) 0.8058(3) 0.4003(3) 0.1660(19) Uani 1 1 d . . . . .
C71 C 0.3884(12) 0.6652(3) 0.4740(4) 0.136(4) Uani 1 1 d . . . . .
C42 C 0.4409(12) 0.6144(3) 0.3166(3) 0.129(4) Uani 1 1 d . . . . .
C16 C 0.7725(10) 0.6268(4) 0.4333(4) 0.140(4) Uani 1 1 d . . . . .
C21 C 0.7808(9) 0.5920(3) 0.4402(4) 0.140(4) Uani 1 1 d . . . . .
C41 C 0.5411(10) 0.6120(3) 0.3043(3) 0.118(3) Uani 1 1 d . . . . .
C73 C 0.2515(13) 0.6700(3) 0.4244(5) 0.153(5) Uani 1 1 d . . . . .
C5 C 0.5894(12) 0.8195(3) 0.3530(5) 0.149(5) Uani 1 1 d . . . . .
C36 C 0.7189(13) 0.5288(3) 0.3114(4) 0.153(5) Uani 1 1 d . . . . .
C45 C 0.3947(8) 0.6435(3) 0.3205(3) 0.116(3) Uani 1 1 d . . . . .
H45 H 0.328322 0.642792 0.327432 0.139 Uiso 1 1 calc R U . . .
C9 C 0.7076(11) 0.7303(3) 0.4021(4) 0.138(4) Uani 1 1 d . . . . .
C48 C 0.5900(9) 0.7035(3) 0.2934(4) 0.135(4) Uani 1 1 d . . . . .
C85 C 0.5084(11) 0.5492(3) 0.4321(4) 0.134(4) Uani 1 1 d . . . . .
H85 H 0.563446 0.561235 0.440771 0.161 Uiso 1 1 calc R U . . .
C69 C 0.3878(9) 0.7006(3) 0.4812(4) 0.133(4) Uani 1 1 d . . . . .
C65 C 0.4543(10) 0.8012(4) 0.4954(4) 0.140(4) Uani 1 1 d . . . . .
C81 C 0.4233(11) 0.5619(3) 0.4382(4) 0.128(4) Uani 1 1 d . . . . .
C70 C 0.3927(9) 0.7234(3) 0.4499(4) 0.144(4) Uani 1 1 d . . . . .
H70 H 0.381247 0.715434 0.423596 0.172 Uiso 1 1 calc R U . . .
C67 C 0.4190(10) 0.7464(4) 0.5237(4) 0.159(5) Uani 1 1 d . . . . .
H67 H 0.430102 0.755850 0.549333 0.191 Uiso 1 1 calc R U . . .
C18 C 0.7184(10) 0.6845(3) 0.4548(5) 0.143(4) Uani 1 1 d . . . . .
C12 C 0.7680(9) 0.6763(3) 0.3857(5) 0.147(4) Uani 1 1 d . . . . .
H12 H 0.778605 0.684987 0.359599 0.176 Uiso 1 1 calc R U . . .
C22 C 0.7439(9) 0.5698(3) 0.4149(4) 0.140(4) Uani 1 1 d . . . . .
H22 H 0.716128 0.578060 0.390887 0.168 Uiso 1 1 calc R U . . .
C72 C 0.3261(11) 0.6509(3) 0.4456(5) 0.158(5) Uani 1 1 d D . . . .
C39 C 0.6008(10) 0.5809(3) 0.3045(4) 0.136(4) Uani 1 1 d . . . . .
C43 C 0.3766(11) 0.5814(4) 0.3236(4) 0.148(4) Uani 1 1 d . . . . .
C66 C 0.4191(11) 0.7667(3) 0.4912(5) 0.164(5) Uani 1 1 d . . . . .
C80 C 0.4575(9) 0.6431(3) 0.4923(4) 0.132(4) Uani 1 1 d . . . . .
H80 H 0.499535 0.652125 0.511995 0.159 Uiso 1 1 calc R U . . .
C38 C 0.6699(11) 0.5776(3) 0.2769(4) 0.153(5) Uani 1 1 d . . . . .
H38 H 0.679832 0.593964 0.256890 0.184 Uiso 1 1 calc R U . . .
C76 C 0.4108(12) 0.5951(4) 0.4530(4) 0.151(5) Uani 1 1 d . . . . .
C78 C 0.5399(12) 0.5900(3) 0.5052(4) 0.141(4) Uani 1 1 d . . . . .
C35 C 0.7935(13) 0.4994(4) 0.3200(4) 0.156(5) Uani 1 1 d . . . . .
C10 C 0.6133(11) 0.7456(3) 0.4145(4) 0.149(4) Uani 1 1 d . . . . .
H10 H 0.576857 0.735401 0.435170 0.179 Uiso 1 1 calc R U . . .
C77 C 0.4668(10) 0.6089(3) 0.4830(4) 0.133(4) Uani 1 1 d . . . . .
C52 C 0.2996(13) 0.7086(3) 0.3149(4) 0.151(5) Uani 1 1 d . . . . .
H52 H 0.270019 0.691910 0.299024 0.181 Uiso 1 1 calc R U . . .
C64 C 0.4767(10) 0.8173(4) 0.5305(5) 0.146(5) Uani 1 1 d . . . . .
H64 H 0.467932 0.806106 0.555314 0.175 Uiso 1 1 calc R U . . .
C7 C 0.7252(11) 0.7777(3) 0.3623(4) 0.140(4) Uani 1 1 d . . . . .
H7 H 0.761791 0.790759 0.344108 0.169 Uiso 1 1 calc R U . . .
C19 C 0.6893(11) 0.7018(3) 0.4887(4) 0.147(5) Uani 1 1 d D . . . .
C40 C 0.5852(9) 0.5580(3) 0.3348(4) 0.135(4) Uani 1 1 d . . . . .
H40 H 0.532198 0.560151 0.352561 0.162 Uiso 1 1 calc R U . . .
C26 C 0.7709(11) 0.4887(3) 0.4656(4) 0.145(4) Uani 1 1 d . . . . .
C23 C 0.7832(10) 0.5269(3) 0.4543(5) 0.140(4) Uani 1 1 d . . . . .
C68 C 0.4034(9) 0.7126(3) 0.5212(4) 0.143(4) Uani 1 1 d . . . . .
H68 H 0.403010 0.698502 0.543967 0.171 Uiso 1 1 calc R U . . .
C84 C 0.4454(13) 0.4998(3) 0.4031(4) 0.140(4) Uani 1 1 d . . . . .
C82 C 0.3376(12) 0.5427(4) 0.4266(3) 0.159(5) Uani 1 1 d . . . . .
H82 H 0.274506 0.551474 0.429711 0.191 Uiso 1 1 calc R U . . .
C49 C 0.6394(10) 0.7254(3) 0.2850(4) 0.140(4) Uani 1 1 d . . . . .
H49 H 0.680213 0.743374 0.278028 0.168 Uiso 1 1 calc R U . . .
C86 C 0.4627(8) 0.46783(18) 0.3807(3) 0.192(3) Uani 1 1 d G . . . .
C87 C 0.3935(6) 0.4450(2) 0.3685(3) 0.192(3) Uani 1 1 d G . . . .
H87 H 0.328511 0.447479 0.376885 0.231 Uiso 1 1 calc R U . . .
C88 C 0.4195(7) 0.4186(2) 0.3440(3) 0.192(3) Uani 1 1 d G . . . .
H88 H 0.372242 0.403006 0.335710 0.231 Uiso 1 1 calc R U . . .
C89 C 0.5146(8) 0.41500(18) 0.3317(3) 0.192(3) Uani 1 1 d G . . . .
H89 H 0.532385 0.396940 0.315019 0.231 Uiso 1 1 calc R U . . .
C90 C 0.5838(6) 0.4378(2) 0.3439(3) 0.192(3) Uani 1 1 d G . . . .
H90 H 0.648799 0.435346 0.335503 0.231 Uiso 1 1 calc R U . . .
N10 N 0.5578(7) 0.46423(18) 0.3684(3) 0.192(3) Uani 1 1 d G . . . .
C13 C 0.7845(9) 0.6419(4) 0.3963(5) 0.165(5) Uani 1 1 d . . . . .
C83 C 0.3527(11) 0.5103(3) 0.4105(4) 0.144(4) Uani 1 1 d . . . . .
H83 H 0.299517 0.496199 0.405035 0.172 Uiso 1 1 calc R U . . .
C56 C 0.2423(12) 0.7896(3) 0.3684(5) 0.1660(19) Uani 1 1 d . . . . .
C2 C 0.4845(14) 0.8686(4) 0.3188(5) 0.163(5) Uani 1 1 d . . . . .
H2 H 0.450056 0.886419 0.306872 0.195 Uiso 1 1 calc R U . . .
C17 C 0.7390(9) 0.6507(5) 0.4588(4) 0.151(5) Uani 1 1 d . . . . .
H17 H 0.727001 0.642525 0.485019 0.181 Uiso 1 1 calc R U . . .
C14 C 0.8285(12) 0.6204(4) 0.3604(5) 0.170(4) Uani 1 1 d . . . . .
C53 C 0.2459(10) 0.7367(4) 0.3270(4) 0.149(4) Uani 1 1 d . . . . .
H53 H 0.180440 0.740087 0.319729 0.179 Uiso 1 1 calc R U . . .
C37 C 0.7239(11) 0.5505(3) 0.2787(4) 0.160(5) Uani 1 1 d . . . . .
H37 H 0.767019 0.545768 0.257367 0.192 Uiso 1 1 calc R U . . .
C44 C 0.3301(12) 0.5580(3) 0.3271(4) 0.160(5) Uani 1 1 d . . . . .
H44 H 0.291777 0.538618 0.330012 0.192 Uiso 1 1 calc R U . . .
C3 C 0.5767(15) 0.8626(4) 0.3081(5) 0.174(6) Uani 1 1 d . . . . .
H3 H 0.603569 0.875143 0.286763 0.208 Uiso 1 1 calc R U . . .
C79 C 0.5978(11) 0.5754(3) 0.5242(4) 0.144(5) Uani 1 1 d . . . . .
H79 H 0.644305 0.563725 0.539546 0.173 Uiso 1 1 calc R U . . .
C60 C 0.2526(11) 0.8323(3) 0.4157(4) 0.1660(19) Uani 1 1 d . . . . .
H60 H 0.291248 0.845260 0.433218 0.199 Uiso 1 1 calc R U . . .
C75 C 0.3399(11) 0.6137(3) 0.4343(4) 0.159(5) Uani 1 1 d D . . . .
H75 H 0.299801 0.603781 0.414548 0.191 Uiso 1 1 calc R U . . .
C63 C 0.5089(11) 0.8467(5) 0.5304(4) 0.164(5) Uani 1 1 d . . . . .
H63 H 0.526832 0.856340 0.555235 0.196 Uiso 1 1 calc R U . . .
C61 C 0.4974(11) 0.8491(4) 0.4588(4) 0.170(5) Uani 1 1 d . . . . .
H61 H 0.504998 0.859933 0.433790 0.204 Uiso 1 1 calc R U . . .
C1 C 0.4410(12) 0.8489(3) 0.3466(4) 0.151(5) Uani 1 1 d . . . . .
H1 H 0.375872 0.852441 0.354345 0.181 Uiso 1 1 calc R U . . .
C20 C 0.6620(12) 0.7187(3) 0.5144(4) 0.167(5) Uani 1 1 d D . . . .
H20 H 0.639685 0.732571 0.535376 0.200 Uiso 1 1 calc R U . . .
C8 C 0.7643(11) 0.7493(4) 0.3773(4) 0.163(5) Uani 1 1 d . . . . .
H8 H 0.828248 0.742806 0.370834 0.195 Uiso 1 1 calc R U . . .
C62 C 0.5198(11) 0.8665(4) 0.4948(6) 0.183(6) Uani 1 1 d . . . . .
H62 H 0.539973 0.888964 0.495288 0.219 Uiso 1 1 calc R U . . .
C31 C 0.8452(12) 0.4627(4) 0.3632(4) 0.153(5) Uani 1 1 d . . . . .
H31 H 0.842081 0.453368 0.389305 0.184 Uiso 1 1 calc R U . . .
C27 C 0.8274(11) 0.4708(4) 0.4934(5) 0.1660(19) Uani 1 1 d . . . . .
H27 H 0.874666 0.482023 0.508887 0.199 Uiso 1 1 calc R U . . .
C25 C 0.8251(11) 0.5814(3) 0.4746(4) 0.164(5) Uani 1 1 d . . . . .
H25 H 0.853301 0.596698 0.492776 0.197 Uiso 1 1 calc R U . . .
C34 C 0.8664(13) 0.4915(4) 0.2944(5) 0.180(6) Uani 1 1 d D . . . .
H34 H 0.866636 0.500212 0.268008 0.216 Uiso 1 1 calc R U . . .
C15 C 0.8602(12) 0.6066(3) 0.3317(5) 0.170(4) Uani 1 1 d . . . . .
H15 H 0.885499 0.595637 0.308827 0.204 Uiso 1 1 calc R U . . .
C4 C 0.6330(11) 0.8396(3) 0.3265(5) 0.162(5) Uani 1 1 d . . . . .
H4 H 0.699934 0.837793 0.320807 0.195 Uiso 1 1 calc R U . . .
C74 C 0.1903(10) 0.6850(4) 0.4069(5) 0.165(5) Uani 1 1 d . . . . .
H74 H 0.141575 0.696840 0.392975 0.198 Uiso 1 1 calc R U . . .
C24 C 0.8272(10) 0.5463(3) 0.4819(4) 0.151(4) Uani 1 1 d . . . . .
H24 H 0.857722 0.537175 0.504851 0.182 Uiso 1 1 calc R U . . .
C28 C 0.8150(13) 0.4386(5) 0.4979(5) 0.167(6) Uani 1 1 d . . . . .
H28 H 0.850544 0.426536 0.517351 0.200 Uiso 1 1 calc R U . . .
C29 C 0.7527(13) 0.4239(4) 0.4750(5) 0.171(6) Uani 1 1 d . . . . .
H29 H 0.748156 0.400591 0.478680 0.206 Uiso 1 1 calc R U . . .
C30 C 0.6879(10) 0.4375(3) 0.4443(4) 0.151(4) Uani 1 1 d . U . . .
H30 H 0.640994 0.425354 0.429628 0.182 Uiso 1 1 calc R U . . .
C59 C 0.1635(11) 0.8418(3) 0.4075(4) 0.1660(19) Uani 1 1 d . . . . .
H59 H 0.134623 0.859183 0.422457 0.199 Uiso 1 1 calc R U . . .
C32 C 0.9142(13) 0.4526(4) 0.3407(5) 0.175(6) Uani 1 1 d . . . . .
H32 H 0.949024 0.432940 0.346852 0.210 Uiso 1 1 calc R U . . .
C57 C 0.1546(11) 0.8021(3) 0.3565(4) 0.1660(19) Uani 1 1 d . . . . .
H57 H 0.121824 0.793819 0.333655 0.199 Uiso 1 1 calc R U . . .
C33 C 0.9368(12) 0.4717(4) 0.3062(6) 0.209(7) Uani 1 1 d D . . . .
H33 H 0.997073 0.470378 0.292869 0.251 Uiso 1 1 calc R U . . .
C58 C 0.1165(11) 0.8276(3) 0.3796(4) 0.1660(19) Uani 1 1 d . . . . .
H58 H 0.052575 0.834800 0.374341 0.199 Uiso 1 1 calc R U . . .


_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
Co1 N3 2.146(11) . ?
Co1 N6 2.135(9) . ?
Co1 N2 2.114(11) . ?
Co1 N5 2.121(11) . ?
Co1 N1 2.175(10) . ?
Co1 N4 2.213(12) . ?
Co2 N11 2.109(10) . ?
Co2 N8 2.181(10) . ?
Co2 N9 2.143(12) . ?
Co2 N7 2.160(12) . ?
Co2 N12 2.119(11) . ?
Co2 N10 2.143(7) . ?
N3 C54 1.300(16) . ?
N3 C55 1.259(13) . ?
N6 C70 1.273(13) . ?
N6 C66 1.349(16) . ?
N2 C6 1.341(14) . ?
N2 C10 1.284(14) . ?
N11 C22 1.374(13) . ?
N11 C23 1.322(15) . ?
N8 C36 1.351(16) . ?
N8 C40 1.315(13) . ?
N9 C85 1.440(14) . ?
N9 C84 1.330(15) . ?
N5 C65 1.351(13) . ?
N5 C61 1.384(15) . ?
N1 C5 1.358(15) . ?
N1 C1 1.384(14) . ?
N7 C35 1.313(14) . ?
N7 C31 1.297(15) . ?
C47 C46 1.418(15) . ?
C47 C50 1.541(14) . ?
C47 C48 1.399(15) . ?
N12 C26 1.361(15) . ?
N12 C30 1.492(15) . ?
C51 C46 1.392(15) . ?
C51 C55 1.343(16) . ?
C51 C52 1.392(17) . ?
C54 C56 1.529(18) . ?
C54 C53 1.504(17) . ?
C46 C45 1.423(14) . ?
C55 H55 0.9500 . ?
C50 H50 0.9500 . ?
C50 C41 1.364(13) . ?
C11 C9 1.564(17) . ?
C11 C18 1.367(16) . ?
C11 C12 1.343(16) . ?
C6 C5 1.609(18) . ?
C6 C7 1.288(15) . ?
N4 C56 1.400(16) . ?
N4 C60 1.277(14) . ?
C71 C69 1.451(15) . ?
C71 C72 1.406(17) . ?
C71 C80 1.444(16) . ?
C42 C41 1.453(15) . ?
C42 C45 1.345(14) . ?
C42 C43 1.618(18) . ?
C16 C21 1.427(16) . ?
C16 C13 1.388(18) . ?
C16 C17 1.368(17) . ?
C21 C22 1.335(14) . ?
C21 C25 1.369(15) . ?
C41 C39 1.505(15) . ?
C73 C72 1.473(19) . ?
C73 C74 1.194(18) . ?
C5 C4 1.344(16) . ?
C36 C35 1.60(2) . ?
C36 C37 1.403(16) . ?
C45 H45 0.9500 . ?
C9 C10 1.504(17) . ?
C9 C8 1.375(15) . ?
C48 C49 1.151(14) . ?
C85 H85 0.9500 . ?
C85 C81 1.305(15) . ?
C69 C70 1.394(14) . ?
C69 C68 1.437(15) . ?
C65 C66 1.481(17) . ?
C65 C64 1.376(16) . ?
C81 C76 1.434(17) . ?
C81 C82 1.473(17) . ?
C70 H70 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.361(16) . ?
C67 C68 1.381(15) . ?
C18 C19 1.390(18) . ?
C18 C17 1.399(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.450(18) . ?
C22 H22 0.9500 . ?
C72 C75 1.559(14) . ?
C39 C38 1.336(15) . ?
C39 C40 1.383(16) . ?
C43 C44 1.149(16) . ?
C80 H80 0.9500 . ?
C80 C77 1.423(15) . ?
C38 H38 0.9500 . ?
C38 C37 1.325(15) . ?
C76 C77 1.384(17) . ?
C76 C75 1.387(17) . ?
C78 C77 1.469(19) . ?
C78 C79 1.180(17) . ?
C35 C34 1.362(18) . ?
C10 H10 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.414(16) . ?
C64 H64 0.9500 . ?
C64 C63 1.270(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(16) . ?
C19 C20 1.158(13) . ?
C40 H40 0.9500 . ?
C26 C23 1.595(16) . ?
C26 C27 1.414(17) . ?
C23 C24 1.353(15) . ?
C68 H68 0.9500 . ?
C84 C86 1.512(14) . ?
C84 C83 1.377(16) . ?
C82 H82 0.9500 . ?
C82 C83 1.426(16) . ?
C49 H49 0.9500 . ?
C86 C87 1.3900 . ?
C86 N10 1.3900 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 N10 1.3900 . ?
C13 C14 1.602(19) . ?
C83 H83 0.9500 . ?
C56 C57 1.377(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(19) . ?
C2 C1 1.364(16) . ?
C17 H17 0.9500 . ?
C14 C15 1.192(18) . ?
C53 H53 0.9500 . ?
C37 H37 0.9500 . ?
C44 H44 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.360(18) . ?
C79 H79 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.323(17) . ?
C75 H75 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.436(18) . ?
C61 H61 0.9500 . ?
C61 C62 1.427(18) . ?
C1 H1 0.9500 . ?
C20 H20 0.9500 . ?
C8 H8 0.9500 . ?
C62 H62 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.286(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.318(18) . ?
C25 H25 0.9500 . ?
C25 C24 1.439(15) . ?
C34 H34 0.9500 . ?
C34 C33 1.321(13) . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C74 H74 0.9500 . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.298(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.471(19) . ?
C30 H30 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.273(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.420(19) . ?
C57 H57 0.9500 . ?
C57 C58 1.390(16) . ?
C33 H33 0.9500 . ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N1 92.6(4) . . ?
N3 Co1 N4 81.0(5) . . ?
N6 Co1 N3 93.0(4) . . ?
N6 Co1 N1 168.3(5) . . ?
N6 Co1 N4 96.3(4) . . ?
N2 Co1 N3 88.5(4) . . ?
N2 Co1 N6 93.2(4) . . ?
N2 Co1 N5 97.0(4) . . ?
N2 Co1 N1 76.7(5) . . ?
N2 Co1 N4 166.1(4) . . ?
N5 Co1 N3 168.2(5) . . ?
N5 Co1 N6 76.4(5) . . ?
N5 Co1 N1 98.8(4) . . ?
N5 Co1 N4 95.0(4) . . ?
N1 Co1 N4 94.7(5) . . ?
N11 Co2 N8 90.9(4) . . ?
N11 Co2 N9 95.4(5) . . ?
N11 Co2 N7 92.2(4) . . ?
N11 Co2 N12 77.3(4) . . ?
N11 Co2 N10 169.8(4) . . ?
N9 Co2 N8 91.7(4) . . ?
N9 Co2 N7 168.0(4) . . ?
N7 Co2 N8 78.8(5) . . ?
N12 Co2 N8 164.3(5) . . ?
N12 Co2 N9 99.6(4) . . ?
N12 Co2 N7 91.1(4) . . ?
N12 Co2 N10 97.3(4) . . ?
N10 Co2 N8 95.9(3) . . ?
N10 Co2 N9 76.8(4) . . ?
N10 Co2 N7 96.7(4) . . ?
C54 N3 Co1 109.7(10) . . ?
C55 N3 Co1 128.3(10) . . ?
C55 N3 C54 121.1(13) . . ?
C70 N6 Co1 126.7(9) . . ?
C70 N6 C66 118.5(10) . . ?
C66 N6 Co1 114.8(8) . . ?
C6 N2 Co1 121.2(9) . . ?
C10 N2 Co1 122.4(11) . . ?
C10 N2 C6 116.2(13) . . ?
C22 N11 Co2 128.0(8) . . ?
C23 N11 Co2 117.9(8) . . ?
C23 N11 C22 112.4(10) . . ?
C36 N8 Co2 112.6(10) . . ?
C40 N8 Co2 124.7(11) . . ?
C40 N8 C36 122.0(13) . . ?
C85 N9 Co2 124.3(9) . . ?
C84 N9 Co2 116.4(10) . . ?
C84 N9 C85 118.4(12) . . ?
C65 N5 Co1 118.2(10) . . ?
C65 N5 C61 119.3(12) . . ?
C61 N5 Co1 122.5(10) . . ?
C5 N1 Co1 116.2(10) . . ?
C5 N1 C1 120.9(12) . . ?
C1 N1 Co1 122.9(11) . . ?
C35 N7 Co2 117.0(11) . . ?
C31 N7 Co2 128.9(11) . . ?
C31 N7 C35 113.9(14) . . ?
C46 C47 C50 117.4(11) . . ?
C48 C47 C46 126.2(12) . . ?
C48 C47 C50 116.2(12) . . ?
C26 N12 Co2 118.7(9) . . ?
C26 N12 C30 119.8(11) . . ?
C30 N12 Co2 120.9(9) . . ?
C55 C51 C46 128.1(14) . . ?
C55 C51 C52 118.0(12) . . ?
C52 C51 C46 113.8(16) . . ?
N3 C54 C56 125.0(15) . . ?
N3 C54 C53 121.0(12) . . ?
C53 C54 C56 113.9(16) . . ?
C47 C46 C45 115.9(11) . . ?
C51 C46 C47 117.9(12) . . ?
C51 C46 C45 125.5(12) . . ?
N3 C55 C51 126.1(13) . . ?
N3 C55 H55 117.0 . . ?
C51 C55 H55 117.0 . . ?
C47 C50 H50 118.2 . . ?
C41 C50 C47 123.6(11) . . ?
C41 C50 H50 118.2 . . ?
C18 C11 C9 121.3(12) . . ?
C12 C11 C9 110.8(12) . . ?
C12 C11 C18 127.6(13) . . ?
N2 C6 C5 111.0(13) . . ?
C7 C6 N2 126.1(13) . . ?
C7 C6 C5 122.8(13) . . ?
C56 N4 Co1 110.6(10) . . ?
C60 N4 Co1 125.0(11) . . ?
C60 N4 C56 122.1(14) . . ?
C72 C71 C69 120.8(14) . . ?
C72 C71 C80 116.3(12) . . ?
C80 C71 C69 122.7(13) . . ?
C41 C42 C43 121.0(11) . . ?
C45 C42 C41 122.8(12) . . ?
C45 C42 C43 116.1(13) . . ?
C13 C16 C21 124.5(14) . . ?
C17 C16 C21 128.3(14) . . ?
C17 C16 C13 106.6(13) . . ?
C22 C21 C16 121.8(12) . . ?
C22 C21 C25 119.7(12) . . ?
C25 C21 C16 118.5(13) . . ?
C50 C41 C42 114.6(11) . . ?
C50 C41 C39 119.6(12) . . ?
C42 C41 C39 125.5(11) . . ?
C74 C73 C72 178.7(18) . . ?
N1 C5 C6 114.7(13) . . ?
C4 C5 N1 121.7(14) . . ?
C4 C5 C6 123.5(15) . . ?
N8 C36 C35 117.6(13) . . ?
N8 C36 C37 117.6(14) . . ?
C37 C36 C35 124.8(15) . . ?
C46 C45 H45 117.4 . . ?
C42 C45 C46 125.3(12) . . ?
C42 C45 H45 117.4 . . ?
C10 C9 C11 120.7(13) . . ?
C8 C9 C11 123.4(14) . . ?
C8 C9 C10 115.8(13) . . ?
C49 C48 C47 176.0(15) . . ?
N9 C85 H85 118.6 . . ?
C81 C85 N9 122.9(13) . . ?
C81 C85 H85 118.6 . . ?
C70 C69 C71 121.7(12) . . ?
C70 C69 C68 117.9(11) . . ?
C68 C69 C71 119.0(11) . . ?
N5 C65 C66 112.5(13) . . ?
N5 C65 C64 120.8(14) . . ?
C64 C65 C66 126.7(13) . . ?
C85 C81 C76 122.1(13) . . ?
C85 C81 C82 118.8(13) . . ?
C76 C81 C82 119.0(15) . . ?
N6 C70 C69 125.1(12) . . ?
N6 C70 H70 117.5 . . ?
C69 C70 H70 117.5 . . ?
C66 C67 H67 118.5 . . ?
C66 C67 C68 123.0(13) . . ?
C68 C67 H67 118.5 . . ?
C11 C18 C19 131.6(12) . . ?
C11 C18 C17 110.3(14) . . ?
C19 C18 C17 118.0(14) . . ?
C11 C12 H12 123.4 . . ?
C11 C12 C13 113.1(13) . . ?
C13 C12 H12 123.4 . . ?
N11 C22 H22 117.0 . . ?
C21 C22 N11 126.0(11) . . ?
C21 C22 H22 117.0 . . ?
C71 C72 C73 122.9(14) . . ?
C71 C72 C75 118.8(13) . . ?
C73 C72 C75 118.2(15) . . ?
C38 C39 C41 118.3(13) . . ?
C38 C39 C40 123.4(11) . . ?
C40 C39 C41 118.2(12) . . ?
C44 C43 C42 177.6(15) . . ?
N6 C66 C65 117.8(12) . . ?
N6 C66 C67 120.8(12) . . ?
C67 C66 C65 119.4(15) . . ?
C71 C80 H80 117.8 . . ?
C77 C80 C71 124.3(12) . . ?
C77 C80 H80 117.8 . . ?
C39 C38 H38 121.4 . . ?
C37 C38 C39 117.1(12) . . ?
C37 C38 H38 121.4 . . ?
C77 C76 C81 123.7(14) . . ?
C77 C76 C75 120.5(14) . . ?
C75 C76 C81 115.7(15) . . ?
C79 C78 C77 177.6(14) . . ?
N7 C35 C36 113.8(14) . . ?
N7 C35 C34 123.4(16) . . ?
C34 C35 C36 122.8(14) . . ?
N2 C10 C9 121.9(13) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C80 C77 C78 117.1(12) . . ?
C76 C77 C80 119.9(14) . . ?
C76 C77 C78 123.0(13) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(13) . . ?
C53 C52 H52 119.9 . . ?
C65 C64 H64 119.5 . . ?
C63 C64 C65 121.0(15) . . ?
C63 C64 H64 119.5 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(13) . . ?
C8 C7 H7 119.2 . . ?
C20 C19 C18 173.0(15) . . ?
N8 C40 C39 117.5(13) . . ?
N8 C40 H40 121.3 . . ?
C39 C40 H40 121.3 . . ?
N12 C26 C23 110.5(13) . . ?
N12 C26 C27 122.6(13) . . ?
C27 C26 C23 126.1(15) . . ?
N11 C23 C26 115.1(12) . . ?
N11 C23 C24 128.2(12) . . ?
C24 C23 C26 116.4(13) . . ?
C69 C68 H68 122.8 . . ?
C67 C68 C69 114.3(11) . . ?
C67 C68 H68 122.8 . . ?
N9 C84 C86 117.0(14) . . ?
N9 C84 C83 122.9(12) . . ?
C83 C84 C86 120.0(14) . . ?
C81 C82 H82 121.2 . . ?
C83 C82 C81 117.6(14) . . ?
C83 C82 H82 121.2 . . ?
C48 C49 H49 180.0 . . ?
C87 C86 C84 126.9(10) . . ?
C87 C86 N10 120.0 . . ?
N10 C86 C84 112.7(10) . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
N10 C90 C89 120.0 . . ?
N10 C90 H90 120.0 . . ?
C86 N10 Co2 116.5(6) . . ?
C90 N10 Co2 123.5(6) . . ?
C90 N10 C86 120.0 . . ?
C16 C13 C12 128.3(14) . . ?
C16 C13 C14 118.3(15) . . ?
C12 C13 C14 113.3(15) . . ?
C84 C83 C82 119.1(13) . . ?
C84 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
N4 C56 C54 112.6(14) . . ?
C57 C56 C54 131.3(16) . . ?
C57 C56 N4 116.1(14) . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.7(16) . . ?
C1 C2 H2 120.1 . . ?
C16 C17 C18 134.1(13) . . ?
C16 C17 H17 112.9 . . ?
C18 C17 H17 112.9 . . ?
C15 C14 C13 174.6(18) . . ?
C54 C53 H53 123.2 . . ?
C52 C53 C54 113.6(13) . . ?
C52 C53 H53 123.2 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(13) . . ?
C38 C37 H37 119.3 . . ?
C43 C44 H44 180.0 . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.3(16) . . ?
C4 C3 H3 118.4 . . ?
C78 C79 H79 180.0 . . ?
N4 C60 H60 119.7 . . ?
N4 C60 C59 120.6(16) . . ?
C59 C60 H60 119.7 . . ?
C72 C75 H75 120.1 . . ?
C76 C75 C72 119.9(14) . . ?
C76 C75 H75 120.1 . . ?
C64 C63 H63 118.0 . . ?
C64 C63 C62 124.0(16) . . ?
C62 C63 H63 118.0 . . ?
N5 C61 H61 119.4 . . ?
N5 C61 C62 121.1(14) . . ?
C62 C61 H61 119.4 . . ?
N1 C1 H1 121.3 . . ?
C2 C1 N1 117.3(15) . . ?
C2 C1 H1 121.3 . . ?
C19 C20 H20 180.0 . . ?
C9 C8 H8 121.3 . . ?
C7 C8 C9 117.5(15) . . ?
C7 C8 H8 121.3 . . ?
C63 C62 H62 123.2 . . ?
C61 C62 C63 113.7(15) . . ?
C61 C62 H62 123.2 . . ?
N7 C31 H31 116.4 . . ?
C32 C31 N7 127.2(13) . . ?
C32 C31 H31 116.4 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(16) . . ?
C28 C27 H27 119.8 . . ?
C21 C25 H25 121.4 . . ?
C21 C25 C24 117.3(12) . . ?
C24 C25 H25 121.4 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(17) . . ?
C33 C34 H34 119.9 . . ?
C14 C15 H15 180.0 . . ?
C5 C4 C3 116.7(15) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
C73 C74 H74 180.0 . . ?
C23 C24 C25 116.3(12) . . ?
C23 C24 H24 121.8 . . ?
C25 C24 H24 121.8 . . ?
C27 C28 H28 121.0 . . ?
C29 C28 C27 118.0(18) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 H29 114.8 . . ?
C28 C29 C30 130.4(17) . . ?
C30 C29 H29 114.8 . . ?
N12 C30 H30 125.8 . . ?
C29 C30 N12 108.3(12) . . ?
C29 C30 H30 125.8 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.1(16) . . ?
C58 C59 H59 120.0 . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.8(14) . . ?
C33 C32 H32 121.1 . . ?
C56 C57 H57 121.7 . . ?
C56 C57 C58 116.7(15) . . ?
C58 C57 H57 121.7 . . ?
C34 C33 C32 114.0(16) . . ?
C34 C33 H33 123.0 . . ?
C32 C33 H33 123.0 . . ?
C59 C58 C57 122.9(16) . . ?
C59 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C54 C56 6.5(15) . . . . ?
Co1 N3 C54 C53 -168.6(8) . . . . ?
Co1 N3 C55 C51 165.0(10) . . . . ?
Co1 N6 C70 C69 171.3(9) . . . . ?
Co1 N6 C66 C65 -6.0(17) . . . . ?
Co1 N6 C66 C67 -169.6(12) . . . . ?
Co1 N2 C6 C5 3.1(13) . . . . ?
Co1 N2 C6 C7 -174.4(11) . . . . ?
Co1 N2 C10 C9 168.3(8) . . . . ?
Co1 N5 C65 C66 -3.1(15) . . . . ?
Co1 N5 C65 C64 175.8(10) . . . . ?
Co1 N5 C61 C62 -176.6(11) . . . . ?
Co1 N1 C5 C6 4.9(14) . . . . ?
Co1 N1 C5 C4 -179.7(11) . . . . ?
Co1 N1 C1 C2 -178.2(9) . . . . ?
Co1 N4 C56 C54 10.7(14) . . . . ?
Co1 N4 C56 C57 -168.5(10) . . . . ?
Co1 N4 C60 C59 174.5(10) . . . . ?
Co2 N11 C22 C21 163.9(11) . . . . ?
Co2 N11 C23 C26 5.6(15) . . . . ?
Co2 N11 C23 C24 -168.8(12) . . . . ?
Co2 N8 C36 C35 4.7(14) . . . . ?
Co2 N8 C36 C37 -174.3(9) . . . . ?
Co2 N8 C40 C39 165.8(8) . . . . ?
Co2 N9 C85 C81 164.9(10) . . . . ?
Co2 N9 C84 C86 6.3(13) . . . . ?
Co2 N9 C84 C83 -169.8(10) . . . . ?
Co2 N7 C35 C36 2.5(15) . . . . ?
Co2 N7 C35 C34 -179.2(12) . . . . ?
Co2 N7 C31 C32 176.7(13) . . . . ?
Co2 N12 C26 C23 7.2(14) . . . . ?
Co2 N12 C26 C27 -163.0(10) . . . . ?
Co2 N12 C30 C29 164.5(8) . . . . ?
N3 C54 C56 N4 -12.5(19) . . . . ?
N3 C54 C56 C57 166.5(15) . . . . ?
N3 C54 C53 C52 0.4(16) . . . . ?
N2 C6 C5 N1 -5.1(16) . . . . ?
N2 C6 C5 C4 179.5(13) . . . . ?
N2 C6 C7 C8 1(2) . . . . ?
N11 C23 C24 C25 4(2) . . . . ?
N8 C36 C35 N7 -5.0(18) . . . . ?
N8 C36 C35 C34 176.7(14) . . . . ?
N8 C36 C37 C38 10(2) . . . . ?
N9 C85 C81 C76 -172.3(11) . . . . ?
N9 C85 C81 C82 2.8(18) . . . . ?
N9 C84 C86 C87 178.0(8) . . . . ?
N9 C84 C86 N10 -8.9(13) . . . . ?
N9 C84 C83 C82 5(2) . . . . ?
N5 C65 C66 N6 6.0(19) . . . . ?
N5 C65 C66 C67 169.9(13) . . . . ?
N5 C65 C64 C63 -1(2) . . . . ?
N5 C61 C62 C63 2(2) . . . . ?
N1 C5 C4 C3 -5(2) . . . . ?
N7 C35 C34 C33 -11(3) . . . . ?
N7 C31 C32 C33 16(3) . . . . ?
C47 C46 C45 C42 2.9(16) . . . . ?
C47 C50 C41 C42 6.1(15) . . . . ?
C47 C50 C41 C39 -167.8(10) . . . . ?
N12 C26 C23 N11 -8.2(16) . . . . ?
N12 C26 C23 C24 166.9(12) . . . . ?
N12 C26 C27 C28 -6(2) . . . . ?
C51 C46 C45 C42 -167.0(12) . . . . ?
C51 C52 C53 C54 -0.8(16) . . . . ?
C54 N3 C55 C51 -3(2) . . . . ?
C54 C56 C57 C58 175.6(13) . . . . ?
C46 C47 C50 C41 -6.0(15) . . . . ?
C46 C51 C55 N3 -172.0(12) . . . . ?
C46 C51 C52 C53 174.9(10) . . . . ?
C55 N3 C54 C56 176.6(11) . . . . ?
C55 N3 C54 C53 1.5(18) . . . . ?
C55 C51 C46 C47 -41.7(18) . . . . ?
C55 C51 C46 C45 128.0(14) . . . . ?
C55 C51 C52 C53 -0.4(18) . . . . ?
C50 C47 C46 C51 171.9(10) . . . . ?
C50 C47 C46 C45 1.2(14) . . . . ?
C50 C41 C39 C38 -38.2(16) . . . . ?
C50 C41 C39 C40 138.0(12) . . . . ?
C11 C9 C10 N2 -167.9(11) . . . . ?
C11 C9 C8 C7 170.6(12) . . . . ?
C11 C18 C17 C16 1(2) . . . . ?
C11 C12 C13 C16 -1(2) . . . . ?
C11 C12 C13 C14 -176.6(12) . . . . ?
C6 N2 C10 C9 -7.3(17) . . . . ?
C6 C5 C4 C3 170.0(13) . . . . ?
C6 C7 C8 C9 3(2) . . . . ?
N4 C56 C57 C58 -5(2) . . . . ?
N4 C60 C59 C58 -11(2) . . . . ?
C71 C69 C70 N6 -165.5(14) . . . . ?
C71 C69 C68 C67 168.7(13) . . . . ?
C71 C72 C75 C76 2.0(17) . . . . ?
C71 C80 C77 C76 3.6(18) . . . . ?
C71 C80 C77 C78 -178.9(10) . . . . ?
C42 C41 C39 C38 148.7(12) . . . . ?
C42 C41 C39 C40 -35.1(16) . . . . ?
C16 C21 C22 N11 -175.2(13) . . . . ?
C16 C21 C25 C24 176.3(13) . . . . ?
C21 C16 C13 C12 173.1(13) . . . . ?
C21 C16 C13 C14 -11(2) . . . . ?
C21 C16 C17 C18 -172.7(14) . . . . ?
C21 C25 C24 C23 -1(2) . . . . ?
C41 C42 C45 C46 -2.9(16) . . . . ?
C41 C39 C38 C37 177.4(12) . . . . ?
C41 C39 C40 N8 -170.7(10) . . . . ?
C73 C72 C75 C76 178.7(11) . . . . ?
C5 N1 C1 C2 2.0(17) . . . . ?
C5 C6 C7 C8 -176.0(12) . . . . ?
C36 N8 C40 C39 -4.1(18) . . . . ?
C36 C35 C34 C33 166.6(15) . . . . ?
C45 C42 C41 C50 -1.8(15) . . . . ?
C45 C42 C41 C39 171.6(10) . . . . ?
C9 C11 C18 C19 -11(2) . . . . ?
C9 C11 C18 C17 172.5(11) . . . . ?
C9 C11 C12 C13 -173.1(11) . . . . ?
C48 C47 C46 C51 -12.7(18) . . . . ?
C48 C47 C46 C45 176.6(11) . . . . ?
C48 C47 C50 C41 178.2(11) . . . . ?
C85 N9 C84 C86 176.3(9) . . . . ?
C85 N9 C84 C83 0.1(18) . . . . ?
C85 C81 C76 C77 -41.1(19) . . . . ?
C85 C81 C76 C75 136.6(14) . . . . ?
C85 C81 C82 C83 2.3(17) . . . . ?
C69 C71 C72 C73 -5.6(19) . . . . ?
C69 C71 C72 C75 171.0(10) . . . . ?
C69 C71 C80 C77 -173.4(11) . . . . ?
C65 N5 C61 C62 0(2) . . . . ?
C65 C64 C63 C62 4(3) . . . . ?
C81 C76 C77 C80 172.1(11) . . . . ?
C81 C76 C77 C78 -5(2) . . . . ?
C81 C76 C75 C72 -175.0(11) . . . . ?
C81 C82 C83 C84 -6.0(18) . . . . ?
C70 N6 C66 C65 171.5(12) . . . . ?
C70 N6 C66 C67 8(2) . . . . ?
C70 C69 C68 C67 1.8(18) . . . . ?
C18 C11 C9 C10 -41.0(17) . . . . ?
C18 C11 C9 C8 140.2(14) . . . . ?
C18 C11 C12 C13 0(2) . . . . ?
C12 C11 C9 C10 132.5(13) . . . . ?
C12 C11 C9 C8 -46.3(17) . . . . ?
C12 C11 C18 C19 177.1(15) . . . . ?
C12 C11 C18 C17 0(2) . . . . ?
C22 N11 C23 C26 171.7(11) . . . . ?
C22 N11 C23 C24 -3(2) . . . . ?
C22 C21 C25 C24 -1(2) . . . . ?
C72 C71 C69 C70 -49.5(19) . . . . ?
C72 C71 C69 C68 144.1(13) . . . . ?
C72 C71 C80 C77 1.2(18) . . . . ?
C39 C38 C37 C36 -9(2) . . . . ?
C43 C42 C41 C50 174.0(9) . . . . ?
C43 C42 C41 C39 -12.6(16) . . . . ?
C43 C42 C45 C46 -178.8(9) . . . . ?
C66 N6 C70 C69 -6(2) . . . . ?
C66 C65 C64 C63 178.0(15) . . . . ?
C66 C67 C68 C69 0(2) . . . . ?
C80 C71 C69 C70 124.8(14) . . . . ?
C80 C71 C69 C68 -41.5(18) . . . . ?
C80 C71 C72 C73 179.7(11) . . . . ?
C80 C71 C72 C75 -3.7(17) . . . . ?
C38 C39 C40 N8 5.2(19) . . . . ?
C76 C81 C82 C83 177.6(11) . . . . ?
C35 N7 C31 C32 -8(2) . . . . ?
C35 C36 C37 C38 -168.5(13) . . . . ?
C35 C34 C33 C32 18(2) . . . . ?
C10 N2 C6 C5 178.6(10) . . . . ?
C10 N2 C6 C7 1(2) . . . . ?
C10 C9 C8 C7 -8.2(18) . . . . ?
C77 C76 C75 C72 2.8(18) . . . . ?
C52 C51 C46 C47 143.5(11) . . . . ?
C52 C51 C46 C45 -46.8(17) . . . . ?
C52 C51 C55 N3 3(2) . . . . ?
C64 C65 C66 N6 -172.8(13) . . . . ?
C64 C65 C66 C67 -9(2) . . . . ?
C64 C63 C62 C61 -4(2) . . . . ?
C7 C6 C5 N1 172.4(13) . . . . ?
C7 C6 C5 C4 -3(2) . . . . ?
C19 C18 C17 C16 -176.7(15) . . . . ?
C40 N8 C36 C35 175.8(11) . . . . ?
C40 N8 C36 C37 -3.3(19) . . . . ?
C40 C39 C38 C37 2(2) . . . . ?
C26 N12 C30 C29 -6.6(16) . . . . ?
C26 C23 C24 C25 -170.8(12) . . . . ?
C26 C27 C28 C29 3(2) . . . . ?
C23 N11 C22 C21 -1(2) . . . . ?
C23 C26 C27 C28 -174.8(13) . . . . ?
C68 C69 C70 N6 1(2) . . . . ?
C68 C67 C66 N6 -5(2) . . . . ?
C68 C67 C66 C65 -168.6(13) . . . . ?
C84 N9 C85 C81 -4.2(18) . . . . ?
C84 C86 C87 C88 172.6(10) . . . . ?
C84 C86 N10 Co2 7.2(8) . . . . ?
C84 C86 N10 C90 -173.6(8) . . . . ?
C82 C81 C76 C77 143.8(13) . . . . ?
C82 C81 C76 C75 -38.5(16) . . . . ?
C86 C84 C83 C82 -171.1(10) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C86 N10 Co2 -179.2(6) . . . . ?
C87 C86 N10 C90 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 N10 0.0 . . . . ?
C89 C90 N10 Co2 179.2(6) . . . . ?
C89 C90 N10 C86 0.0 . . . . ?
N10 C86 C87 C88 0.0 . . . . ?
C13 C16 C21 C22 -42(2) . . . . ?
C13 C16 C21 C25 140.4(15) . . . . ?
C13 C16 C17 C18 -1(2) . . . . ?
C83 C84 C86 C87 -5.7(15) . . . . ?
C83 C84 C86 N10 167.4(10) . . . . ?
C56 C54 C53 C52 -175.2(10) . . . . ?
C56 N4 C60 C59 14(2) . . . . ?
C56 C57 C58 C59 8(2) . . . . ?
C2 C3 C4 C5 8(2) . . . . ?
C17 C16 C21 C22 128.0(16) . . . . ?
C17 C16 C21 C25 -50(2) . . . . ?
C17 C16 C13 C12 1(2) . . . . ?
C17 C16 C13 C14 177.0(11) . . . . ?
C53 C54 C56 N4 162.9(11) . . . . ?
C53 C54 C56 C57 -18(2) . . . . ?
C37 C36 C35 N7 174.0(13) . . . . ?
C37 C36 C35 C34 -4(2) . . . . ?
C3 C2 C1 N1 1(2) . . . . ?
C60 N4 C56 C54 174.1(12) . . . . ?
C60 N4 C56 C57 -5(2) . . . . ?
C60 C59 C58 C57 0(2) . . . . ?
C75 C76 C77 C80 -5.4(19) . . . . ?
C75 C76 C77 C78 177.2(11) . . . . ?
C61 N5 C65 C66 -179.9(13) . . . . ?
C61 N5 C65 C64 -1(2) . . . . ?
C1 N1 C5 C6 -175.3(9) . . . . ?
C1 N1 C5 C4 0(2) . . . . ?
C1 C2 C3 C4 -6(3) . . . . ?
C8 C9 C10 N2 11.0(18) . . . . ?
C31 N7 C35 C36 -173.6(11) . . . . ?
C31 N7 C35 C34 5(2) . . . . ?
C31 C32 C33 C34 -20(3) . . . . ?
C27 C26 C23 N11 161.5(13) . . . . ?
C27 C26 C23 C24 -23.3(19) . . . . ?
C27 C28 C29 C30 -2(3) . . . . ?
C25 C21 C22 N11 3(2) . . . . ?
C28 C29 C30 N12 4(2) . . . . ?
C30 N12 C26 C23 178.4(10) . . . . ?
C30 N12 C26 C27 8.2(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 2444 electrons were 
found in a volume of 6984Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
4.0[C2H3N], 4[ClO4] per Asymmetric Unit 
which account for 2272 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 30.4 0.0 '2.667 acetonitrile'
2 -0.801 -0.434 0.250 3312.1 1221.8 '16 ClO4'
3 0.000 0.000 0.500 30.4 0.0 '2.667 acetonitrile'
4 -0.474 -0.902 0.750 3312.1 1220.6 '16 ClO4'
5 0.046 0.146 0.101 30.5 0.0 '2.667 acetonitrile'
6 -0.046 0.146 0.399 30.5 0.0 '2.667 acetonitrile'
7 0.046 0.854 0.601 30.5 0.0 '2.667 acetonitrile'
8 -0.046 0.854 0.899 30.5 0.0 '2.667 acetonitrile'
9 0.454 0.354 0.601 30.5 0.0 '2.667 acetonitrile'
10 0.500 0.500 0.500 30.4 0.0 '2.667 acetonitrile'
11 0.500 0.500 0.000 30.4 0.0 '2.667 acetonitrile'
12 0.454 0.646 0.101 30.5 0.0 '2.667 acetonitrile'
13 0.546 0.354 0.899 30.5 0.0 '2.667 acetonitrile'
14 0.546 0.646 0.399 30.5 0.0 '2.667 acetonitrile'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
