# 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 
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data_t_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2133586'
loop_
_audit_author_name
_audit_author_address
'jun zhao'
;Southwest University of Science and Technology
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-04-24
_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         'C45 H51 Co3 N6 O24'
_chemical_formula_sum            'C45 H51 Co3 N6 O24'
_chemical_formula_weight         1236.71
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.6590(6)
_cell_length_b                   14.1439(5)
_cell_length_c                   28.8454(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0070(10)
_cell_angle_gamma                90
_cell_volume                     6796.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5012
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.329
_cell_measurement_theta_min      2.924
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 91227 reflections, Rint = 0.1000
 (31349 with I > 3sig(I), Rint = 0.0720)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.868
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9187
_reflns_number_total             12434
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         1.857
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         12434
_refine_ls_number_restraints     900
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.1353
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²+107.7526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3346
_refine_ls_wR_factor_ref         0.3494
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.656(3)
 0.344(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-C2
 1.45 with sigma of 0.001
 C41-N6
 1.45 with sigma of 0.001
 N4-C28 \\sim N4-C29
 with sigma of 0.02
 N2-C6 \\sim N2-C4
 with sigma of 0.02
 N5-C43 \\sim N5-C44
 with sigma of 0.02
 N1-C2 \\sim N1-C3
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O21) \\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C22(H22), C24(H24), C20(H20), C32(H32), C34(H34), C014(H014),
 C11(H11), C9(H9), C42(H42), C15(H15), C5(H5), C27(H27), C39(H39), C1(H1)
6.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C28(H28A,H28B,H28C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C29(H29A,H29B,H29C), C17(H17A,H17B,H17C), C6(H6A,H6B,
 H6C), C2(H2A,H2B,H2C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C16(H16A,H16B,
 H16C)
;
_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
Co2 Co 0.58886(11) 0.72529(16) 0.75578(6) 0.0405(5) Uani 1 1 d . . . . .
Co1 Co 0.07182(10) 0.73759(12) 0.91522(6) 0.0284(4) Uani 1 1 d . . . . .
Co3 Co 1.09003(10) 0.73177(15) 0.57683(5) 0.0338(5) Uani 1 1 d . . . . .
O23 O 0.6444(6) 0.7673(8) 0.4742(3) 0.046(3) Uani 1 1 d . . . . .
C36 C 0.6704(7) 0.7451(7) 0.5689(4) 0.020(2) Uani 1 1 d . U . . .
H36 H 0.617222 0.748214 0.559180 0.024 Uiso 1 1 calc R U . . .
C23 C 0.8316(7) 0.7436(9) 0.9158(5) 0.029(2) Uani 1 1 d . U . . .
O12 O 0.7030(6) 0.7680(8) 1.0393(3) 0.043(2) Uani 1 1 d . . . . .
O13 O 0.9600(6) 0.7518(5) 0.9536(3) 0.0289(18) Uani 1 1 d . U . . .
C22 C 0.7919(8) 0.7510(8) 0.9568(5) 0.027(2) Uani 1 1 d . U . . .
H22 H 0.820116 0.759198 0.984277 0.033 Uiso 1 1 calc R U . . .
O19 O 0.6401(6) 0.7266(11) 0.6911(3) 0.069(4) Uani 1 1 d . . . . .
O15 O 0.9599(5) 0.7430(5) 0.8786(3) 0.0273(18) Uani 1 1 d . U . . .
O21 O 0.9669(6) 0.7319(10) 0.5836(4) 0.064(3) Uani 1 1 d . U . . .
C24 C 0.7931(8) 0.7349(9) 0.8745(4) 0.029(2) Uani 1 1 d . U . . .
H24 H 0.821607 0.736864 0.846815 0.035 Uiso 1 1 calc R U . . .
O18 O 0.5499(6) 0.7384(9) 0.6349(3) 0.061(4) Uani 1 1 d . . . . .
O10 O 0.5883(5) 0.7241(9) 0.8303(3) 0.050(3) Uani 1 1 d . . . . .
C20 C 0.6676(6) 0.7341(9) 0.9176(4) 0.028(2) Uani 1 1 d . U . . .
H20 H 0.611762 0.733140 0.918232 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7678(7) 0.7349(9) 0.6294(4) 0.027(2) Uani 1 1 d . U . . .
H32 H 0.779440 0.731243 0.660853 0.033 Uiso 1 1 calc R U . . .
O11 O 0.5896(6) 0.7427(8) 1.0039(3) 0.050(3) Uani 1 1 d . . . . .
C21 C 0.7081(7) 0.7461(8) 0.9571(4) 0.024(2) Uani 1 1 d . U . . .
C30 C 0.6234(8) 0.7328(10) 0.6507(4) 0.034(3) Uani 1 1 d . U . . .
O5 O 0.4686(6) 0.7388(10) 0.7473(4) 0.071(4) Uani 1 1 d . . . . .
O20 O 0.9263(6) 0.7279(10) 0.6564(3) 0.061(3) Uani 1 1 d . U . . .
O7 O 0.1373(6) 0.7046(9) 0.6417(3) 0.055(3) Uani 1 1 d . U . . .
C31 C 0.6886(8) 0.7382(9) 0.6148(4) 0.026(2) Uani 1 1 d . U . . .
C34 C 0.8134(7) 0.7428(8) 0.5511(4) 0.025(2) Uani 1 1 d . U . . .
H34 H 0.855278 0.743687 0.529735 0.029 Uiso 1 1 calc R U . . .
O9 O 0.7008(5) 0.7172(11) 0.7930(3) 0.065(3) Uani 1 1 d . . . . .
C33 C 0.8293(7) 0.7369(9) 0.5977(4) 0.029(2) Uani 1 1 d . U . . .
C38 C 0.9166(7) 0.7342(10) 0.6141(4) 0.033(2) Uani 1 1 d . U . . .
C19 C 0.7086(8) 0.7227(10) 0.8744(4) 0.034(3) Uani 1 1 d . U . . .
C8 C 0.2323(9) 0.7306(10) 0.7968(4) 0.037(3) Uani 1 1 d . U . . .
O22 O 0.7717(6) 0.7444(8) 0.4578(3) 0.051(3) Uani 1 1 d . . . . .
C25 C 0.6624(8) 0.7517(7) 1.0040(4) 0.024(2) Uani 1 1 d . U . . .
O4 O 0.2723(6) 0.7451(9) 0.8756(3) 0.059(4) Uani 1 1 d . . . . .
O6 O 0.4270(6) 0.7239(10) 0.6765(3) 0.068(4) Uani 1 1 d . . . . .
C35 C 0.7341(8) 0.7474(7) 0.5360(4) 0.023(2) Uani 1 1 d . U . . .
C37 C 0.7135(8) 0.7523(7) 0.4849(4) 0.023(2) Uani 1 1 d . U . . .
O2 O 0.0569(7) 0.5871(9) 0.9221(5) 0.071(3) Uani 1 1 d . . . . .
C26 C 0.9248(7) 0.7466(8) 0.9163(5) 0.029(2) Uani 1 1 d . U . . .
O8 O 0.0529(6) 0.7347(9) 0.6977(4) 0.058(3) Uani 1 1 d . . . . .
C014 C 0.3114(8) 0.7279(10) 0.7817(4) 0.036(3) Uani 1 1 d . U . . .
H014 H 0.352930 0.723776 0.803150 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3292(8) 0.7316(10) 0.7339(4) 0.032(2) Uani 1 1 d . U . . .
C11 C 0.2672(8) 0.7254(10) 0.7020(4) 0.033(3) Uani 1 1 d . U . . .
H11 H 0.278047 0.727272 0.670385 0.039 Uiso 1 1 calc R U . . .
O25 O 1.0828(7) 0.5803(7) 0.5656(3) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.6645(8) 0.7209(10) 0.8298(4) 0.035(2) Uani 1 1 d . U . . .
O1 O 0.0983(8) 0.8789(10) 0.9102(5) 0.079(4) Uani 1 1 d . . . . .
O17 O 0.5690(8) 0.5742(8) 0.7481(5) 0.074(3) Uani 1 1 d . U . . .
C9 C 0.1723(8) 0.7275(10) 0.7653(4) 0.036(3) Uani 1 1 d . U . . .
H9 H 0.119360 0.732753 0.775152 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1892(8) 0.7164(10) 0.7175(4) 0.034(3) Uani 1 1 d . U . . .
O3 O 0.1447(6) 0.7151(11) 0.8594(3) 0.069(4) Uani 1 1 d . . . . .
O24 O 1.0906(11) 0.8702(9) 0.5953(5) 0.091(5) Uani 1 1 d . . . . .
C7 C 0.2147(8) 0.7279(11) 0.8475(5) 0.040(3) Uani 1 1 d . U . . .
C13 C 0.4143(8) 0.7320(10) 0.7190(4) 0.035(2) Uani 1 1 d . U . . .
C14 C 0.1211(8) 0.7243(11) 0.6822(4) 0.039(3) Uani 1 1 d . U . . .
O16 O 0.6053(9) 0.8691(10) 0.7568(6) 0.095(4) Uani 1 1 d . . . . .
N2 N 0.1019(8) 0.4413(9) 0.9236(5) 0.060(3) Uani 1 1 d D . . . .
N4 N 0.6065(10) 0.4285(11) 0.7422(6) 0.080(4) Uani 1 1 d D . . . .
N3 N 0.5806(10) 1.0196(11) 0.7335(5) 0.067(3) Uani 1 1 d . . . . .
N6 N 1.0546(9) 0.4324(10) 0.5888(5) 0.071(4) Uani 1 1 d D . . . .
N1 N 0.0926(9) 1.0306(11) 0.9301(4) 0.070(4) Uani 1 1 d D . . . .
C42 C 1.0876(13) 0.9306(16) 0.5711(8) 0.080(5) Uani 1 1 d . U . . .
H42 H 1.100153 0.920960 0.540089 0.096 Uiso 1 1 calc R U . . .
C40 C 1.0469(16) 0.3695(16) 0.6278(8) 0.105(7) Uani 1 1 d . U . . .
H40A H 0.994199 0.342108 0.627923 0.158 Uiso 1 1 calc R U . . .
H40B H 1.055104 0.404250 0.655999 0.158 Uiso 1 1 calc R U . . .
H40C H 1.086355 0.320230 0.625494 0.158 Uiso 1 1 calc R U . . .
C41 C 1.0506(14) 0.3873(14) 0.5437(5) 0.089(6) Uani 1 1 d D U . . .
H41A H 1.092880 0.341502 0.541093 0.134 Uiso 1 1 calc R U . . .
H41B H 1.056640 0.434200 0.519886 0.134 Uiso 1 1 calc R U . . .
H41C H 0.999642 0.356409 0.540257 0.134 Uiso 1 1 calc R U . . .
C15 C 0.5661(11) 0.9247(12) 0.7378(6) 0.059(4) Uani 1 1 d . U . . .
H15 H 0.519507 0.902200 0.723818 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6646(15) 0.3592(18) 0.7571(10) 0.114(8) Uani 1 1 d D U . . .
H28A H 0.692519 0.334593 0.730661 0.170 Uiso 1 1 calc R U . . .
H28B H 0.637601 0.308635 0.772915 0.170 Uiso 1 1 calc R U . . .
H28C H 0.702345 0.388446 0.777823 0.170 Uiso 1 1 calc R U . . .
C5 C 0.1086(10) 0.5267(12) 0.9136(5) 0.054(3) Uani 1 1 d . U . . .
H5 H 0.155406 0.546128 0.898793 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6080(13) 0.5148(14) 0.7574(7) 0.076(5) Uani 1 1 d . U . . .
H27 H 0.647543 0.528013 0.779181 0.091 Uiso 1 1 calc R U . . .
C3 C 0.0417(15) 1.0935(15) 0.9548(8) 0.106(7) Uani 1 1 d D U . . .
H3A H -0.009931 1.064571 0.959123 0.159 Uiso 1 1 calc R U . . .
H3B H 0.035596 1.151052 0.937582 0.159 Uiso 1 1 calc R U . . .
H3C H 0.065000 1.107180 0.984515 0.159 Uiso 1 1 calc R U . . .
N5 N 1.0655(12) 1.0215(15) 0.5858(7) 0.106(6) Uani 1 1 d D . . . .
C39 C 1.0676(9) 0.5182(11) 0.5938(5) 0.050(3) Uani 1 1 d . U . . .
H39 H 1.065559 0.538909 0.624391 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0398(14) 0.4041(16) 0.9539(8) 0.095(7) Uani 1 1 d D U . . .
H4A H 0.061333 0.395337 0.984514 0.143 Uiso 1 1 calc R U . . .
H4B H 0.021262 0.344480 0.942129 0.143 Uiso 1 1 calc R U . . .
H4C H -0.004253 0.447771 0.955219 0.143 Uiso 1 1 calc R U . . .
C29 C 0.5454(14) 0.3903(13) 0.7124(9) 0.096(7) Uani 1 1 d D U . . .
H29A H 0.565570 0.334861 0.697172 0.144 Uiso 1 1 calc R U . . .
H29B H 0.530636 0.436639 0.689683 0.144 Uiso 1 1 calc R U . . .
H29C H 0.499199 0.373843 0.730619 0.144 Uiso 1 1 calc R U . . .
C17 C 0.5248(15) 1.0897(16) 0.7135(9) 0.105(7) Uani 1 1 d . U . . .
H17A H 0.552130 1.125841 0.690202 0.158 Uiso 1 1 calc R U . . .
H17B H 0.506132 1.131242 0.737537 0.158 Uiso 1 1 calc R U . . .
H17C H 0.479912 1.057568 0.699861 0.158 Uiso 1 1 calc R U . . .
C6 C 0.1620(14) 0.3697(14) 0.9086(8) 0.096(7) Uani 1 1 d D U . . .
H6A H 0.146601 0.344411 0.878987 0.143 Uiso 1 1 calc R U . . .
H6B H 0.164222 0.319516 0.930960 0.143 Uiso 1 1 calc R U . . .
H6C H 0.213785 0.398908 0.906086 0.143 Uiso 1 1 calc R U . . .
C1 C 0.0633(14) 0.9443(15) 0.9251(7) 0.076(5) Uani 1 1 d . U . . .
H1 H 0.010374 0.934498 0.934134 0.092 Uiso 1 1 calc R U . . .
C2 C 0.1767(10) 1.052(2) 0.9221(12) 0.162(11) Uani 1 1 d D U . . .
H2A H 0.181950 1.115298 0.911037 0.242 Uiso 1 1 calc R U . . .
H2B H 0.197895 1.008657 0.899436 0.242 Uiso 1 1 calc R U . . .
H2C H 0.205888 1.044757 0.950613 0.242 Uiso 1 1 calc R U . . .
C43 C 1.051(2) 1.098(2) 0.5522(10) 0.140(10) Uani 1 1 d D U . . .
H43A H 1.084574 1.151396 0.559809 0.210 Uiso 1 1 calc R U . . .
H43B H 0.995845 1.116873 0.553384 0.210 Uiso 1 1 calc R U . . .
H43C H 1.063985 1.076451 0.521574 0.210 Uiso 1 1 calc R U . . .
C44 C 1.042(2) 1.062(2) 0.6295(10) 0.151(10) Uani 1 1 d D U . . .
H44A H 0.985854 1.074793 0.629278 0.226 Uiso 1 1 calc R U . . .
H44B H 1.071407 1.119807 0.634303 0.226 Uiso 1 1 calc R U . . .
H44C H 1.054663 1.018380 0.653968 0.226 Uiso 1 1 calc R U . . .
C16 C 0.6507(13) 1.0654(14) 0.7509(9) 0.092(6) Uani 1 1 d . U . . .
H16A H 0.635741 1.123253 0.765978 0.138 Uiso 1 1 calc R U . . .
H16B H 0.686445 1.079028 0.725659 0.138 Uiso 1 1 calc R U . . .
H16C H 0.677112 1.024651 0.772708 0.138 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
Co2 O19 2.053(10) . ?
Co2 O10 2.151(8) . ?
Co2 O5 2.028(11) . ?
Co2 O9 2.154(9) . ?
Co2 C18 2.480(13) . ?
Co2 O17 2.174(12) . ?
Co2 O16 2.053(15) . ?
Co1 O23 2.088(10) 4_576 ?
Co1 O13 2.177(9) 1_455 ?
Co1 O15 2.144(9) 1_455 ?
Co1 O2 2.151(13) . ?
Co1 C26 2.452(12) 1_455 ?
Co1 O1 2.052(15) . ?
Co1 O3 2.041(10) . ?
Co3 O12 2.172(9) 4_675 ?
Co3 O21 2.061(10) . ?
Co3 O11 2.135(10) 4_675 ?
Co3 O7 2.066(9) 1_655 ?
Co3 C25 2.433(13) 4_675 ?
Co3 O25 2.170(10) . ?
Co3 O24 2.030(12) . ?
O23 C37 1.210(16) . ?
C36 H36 0.9300 . ?
C36 C31 1.361(17) . ?
C36 C35 1.425(16) . ?
C23 C22 1.359(19) . ?
C23 C24 1.358(18) . ?
C23 C26 1.554(16) . ?
O12 C25 1.245(15) . ?
O13 C26 1.228(16) . ?
C22 H22 0.9300 . ?
C22 C21 1.396(17) . ?
O19 C30 1.199(17) . ?
O15 C26 1.236(15) . ?
O21 C38 1.216(17) . ?
C24 H24 0.9300 . ?
C24 C19 1.418(17) . ?
O18 C30 1.310(16) . ?
O10 C18 1.271(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.335(18) . ?
C20 C19 1.431(17) . ?
C32 H32 0.9300 . ?
C32 C31 1.387(17) . ?
C32 C33 1.373(17) . ?
O11 C25 1.219(16) . ?
C21 C25 1.554(18) . ?
C30 C31 1.504(17) . ?
O5 C13 1.221(17) . ?
O20 C38 1.234(15) . ?
O7 C14 1.231(17) . ?
C34 H34 0.9300 . ?
C34 C33 1.373(17) . ?
C34 C35 1.392(18) . ?
O9 C18 1.223(15) . ?
C33 C38 1.529(17) . ?
C19 C18 1.480(18) . ?
C8 C014 1.390(19) . ?
C8 C9 1.350(19) . ?
C8 C7 1.492(19) . ?
O22 C37 1.251(16) . ?
O4 C7 1.278(17) . ?
O6 C13 1.250(16) . ?
C35 C37 1.516(17) . ?
O2 C5 1.238(19) . ?
O8 C14 1.230(17) . ?
C014 H014 0.9300 . ?
C014 C12 1.411(17) . ?
C12 C11 1.385(18) . ?
C12 C13 1.481(18) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(18) . ?
O25 C39 1.223(17) . ?
O1 C1 1.17(2) . ?
O17 C27 1.10(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.416(17) . ?
C10 C14 1.529(18) . ?
O3 C7 1.230(17) . ?
O24 C42 1.10(2) . ?
O16 C15 1.16(2) . ?
N2 C5 1.25(2) . ?
N2 C4 1.454(19) . ?
N2 C6 1.489(18) . ?
N4 C28 1.44(2) . ?
N4 C27 1.30(2) . ?
N4 C29 1.436(19) . ?
N3 C15 1.37(2) . ?
N3 C17 1.48(2) . ?
N3 C16 1.43(2) . ?
N6 C40 1.44(2) . ?
N6 C41 1.4500(10) . ?
N6 C39 1.24(2) . ?
N1 C3 1.422(16) . ?
N1 C1 1.32(2) . ?
N1 C2 1.4498(11) . ?
C42 H42 0.9300 . ?
C42 N5 1.40(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C15 H15 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N5 C43 1.47(2) . ?
N5 C44 1.43(2) . ?
C39 H39 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
O19 Co2 O10 155.7(4) . . ?
O19 Co2 O9 95.3(4) . . ?
O19 Co2 C18 124.9(4) . . ?
O19 Co2 O17 88.8(6) . . ?
O10 Co2 O9 60.4(3) . . ?
O10 Co2 C18 30.8(4) . . ?
O10 Co2 O17 95.4(5) . . ?
O5 Co2 O19 107.5(4) . . ?
O5 Co2 O10 96.7(4) . . ?
O5 Co2 O9 157.0(4) . . ?
O5 Co2 C18 127.5(4) . . ?
O5 Co2 O17 86.0(5) . . ?
O5 Co2 O16 92.3(6) . . ?
O9 Co2 C18 29.6(4) . . ?
O9 Co2 O17 97.5(6) . . ?
O17 Co2 C18 98.1(5) . . ?
O16 Co2 O19 87.0(6) . . ?
O16 Co2 O10 89.7(6) . . ?
O16 Co2 O9 86.0(6) . . ?
O16 Co2 C18 86.9(6) . . ?
O16 Co2 O17 174.8(6) . . ?
O23 Co1 O13 94.8(4) 4_576 1_455 ?
O23 Co1 O15 155.0(4) 4_576 1_455 ?
O23 Co1 O2 87.7(5) 4_576 . ?
O23 Co1 C26 124.7(4) 4_576 1_455 ?
O13 Co1 C26 30.0(4) 1_455 1_455 ?
O15 Co1 O13 60.2(3) 1_455 1_455 ?
O15 Co1 O2 88.9(4) 1_455 . ?
O15 Co1 C26 30.3(4) 1_455 1_455 ?
O2 Co1 O13 86.9(4) . 1_455 ?
O2 Co1 C26 86.3(4) . 1_455 ?
O1 Co1 O23 88.0(5) . 4_576 ?
O1 Co1 O13 97.4(4) . 1_455 ?
O1 Co1 O15 96.7(4) . 1_455 ?
O1 Co1 O2 174.1(5) . . ?
O1 Co1 C26 99.5(5) . 1_455 ?
O3 Co1 O23 107.0(4) . 4_576 ?
O3 Co1 O13 157.7(4) . 1_455 ?
O3 Co1 O15 97.7(4) . 1_455 ?
O3 Co1 O2 89.2(6) . . ?
O3 Co1 C26 127.8(4) . 1_455 ?
O3 Co1 O1 88.2(6) . . ?
O12 Co3 C25 30.7(4) 4_675 4_675 ?
O21 Co3 O12 155.5(4) . 4_675 ?
O21 Co3 O11 95.2(5) . 4_675 ?
O21 Co3 O7 107.1(5) . 1_655 ?
O21 Co3 C25 125.1(5) . 4_675 ?
O21 Co3 O25 87.7(5) . . ?
O11 Co3 O12 60.7(4) 4_675 4_675 ?
O11 Co3 C25 30.0(4) 4_675 4_675 ?
O11 Co3 O25 91.1(4) 4_675 . ?
O7 Co3 O12 97.0(4) 1_655 4_675 ?
O7 Co3 O11 157.7(4) 1_655 4_675 ?
O7 Co3 C25 127.7(4) 1_655 4_675 ?
O7 Co3 O25 88.4(4) 1_655 . ?
O25 Co3 O12 88.6(4) . 4_675 ?
O25 Co3 C25 89.6(4) . 4_675 ?
O24 Co3 O12 97.2(6) . 4_675 ?
O24 Co3 O21 88.8(7) . . ?
O24 Co3 O11 95.5(5) . 4_675 ?
O24 Co3 O7 86.5(6) . 1_655 ?
O24 Co3 C25 97.6(5) . 4_675 ?
O24 Co3 O25 172.7(5) . . ?
C37 O23 Co1 138.8(9) . 4_675 ?
C31 C36 H36 120.5 . . ?
C31 C36 C35 118.9(11) . . ?
C35 C36 H36 120.5 . . ?
C22 C23 C26 118.4(12) . . ?
C24 C23 C22 122.6(11) . . ?
C24 C23 C26 118.9(12) . . ?
C25 O12 Co3 86.3(8) . 4_576 ?
C26 O13 Co1 87.5(8) . 1_655 ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.3(12) . . ?
C21 C22 H22 120.3 . . ?
C30 O19 Co2 141.8(9) . . ?
C26 O15 Co1 88.8(7) . 1_655 ?
C38 O21 Co3 139.0(11) . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C19 118.8(12) . . ?
C19 C24 H24 120.6 . . ?
C18 O10 Co2 89.1(7) . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 121.1(10) . . ?
C19 C20 H20 119.5 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.5(11) . . ?
C25 O11 Co3 88.6(8) . 4_576 ?
C22 C21 C25 119.6(11) . . ?
C20 C21 C22 120.3(12) . . ?
C20 C21 C25 120.0(11) . . ?
O19 C30 O18 124.0(12) . . ?
O19 C30 C31 120.4(12) . . ?
O18 C30 C31 115.6(11) . . ?
C13 O5 Co2 143.6(10) . . ?
C14 O7 Co3 137.3(11) . 1_455 ?
C36 C31 C32 120.6(12) . . ?
C36 C31 C30 121.0(11) . . ?
C32 C31 C30 118.4(11) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(12) . . ?
C35 C34 H34 120.3 . . ?
C18 O9 Co2 90.2(8) . . ?
C32 C33 C34 120.6(12) . . ?
C32 C33 C38 120.2(11) . . ?
C34 C33 C38 119.2(11) . . ?
O21 C38 O20 128.6(13) . . ?
O21 C38 C33 115.5(12) . . ?
O20 C38 C33 115.6(11) . . ?
C24 C19 C20 117.2(11) . . ?
C24 C19 C18 119.7(11) . . ?
C20 C19 C18 121.5(11) . . ?
C014 C8 C7 119.5(12) . . ?
C9 C8 C014 119.3(12) . . ?
C9 C8 C7 120.9(12) . . ?
O12 C25 Co3 63.0(7) . 4_576 ?
O12 C25 C21 117.0(11) . . ?
O11 C25 Co3 61.3(7) . 4_576 ?
O11 C25 O12 124.3(13) . . ?
O11 C25 C21 118.7(11) . . ?
C21 C25 Co3 177.4(8) . 4_576 ?
C36 C35 C37 118.7(11) . . ?
C34 C35 C36 119.8(11) . . ?
C34 C35 C37 121.4(11) . . ?
O23 C37 O22 126.5(12) . . ?
O23 C37 C35 118.1(11) . . ?
O22 C37 C35 115.3(11) . . ?
C5 O2 Co1 125.8(12) . . ?
C23 C26 Co1 175.3(9) . 1_655 ?
O13 C26 Co1 62.5(7) . 1_655 ?
O13 C26 C23 119.1(12) . . ?
O13 C26 O15 123.3(11) . . ?
O15 C26 Co1 61.0(6) . 1_655 ?
O15 C26 C23 117.5(12) . . ?
C8 C014 H014 119.8 . . ?
C8 C014 C12 120.3(13) . . ?
C12 C014 H014 119.8 . . ?
C014 C12 C13 118.9(12) . . ?
C11 C12 C014 119.3(12) . . ?
C11 C12 C13 121.5(11) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.5(11) . . ?
C10 C11 H11 120.3 . . ?
C39 O25 Co3 128.4(10) . . ?
O10 C18 Co2 60.1(7) . . ?
O10 C18 C19 118.9(11) . . ?
O9 C18 Co2 60.3(7) . . ?
O9 C18 O10 120.4(12) . . ?
O9 C18 C19 120.7(12) . . ?
C19 C18 Co2 177.4(11) . . ?
C1 O1 Co1 129.4(16) . . ?
C27 O17 Co2 129.7(15) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(13) . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 119.5(12) . . ?
C11 C10 C14 118.4(11) . . ?
C9 C10 C14 119.5(12) . . ?
C7 O3 Co1 139.7(11) . . ?
C42 O24 Co3 125.4(16) . . ?
O4 C7 C8 118.0(12) . . ?
O3 C7 C8 117.7(12) . . ?
O3 C7 O4 124.2(13) . . ?
O5 C13 O6 122.5(13) . . ?
O5 C13 C12 121.1(12) . . ?
O6 C13 C12 116.4(11) . . ?
O7 C14 C10 116.9(13) . . ?
O8 C14 O7 125.0(13) . . ?
O8 C14 C10 117.0(11) . . ?
C15 O16 Co2 126.2(15) . . ?
C5 N2 C4 123.7(16) . . ?
C5 N2 C6 122.0(16) . . ?
C4 N2 C6 114.0(16) . . ?
C27 N4 C28 122(2) . . ?
C27 N4 C29 124.7(17) . . ?
C29 N4 C28 113.5(17) . . ?
C15 N3 C17 125.6(18) . . ?
C15 N3 C16 123.9(17) . . ?
C16 N3 C17 110.4(17) . . ?
C40 N6 C41 115.2(16) . . ?
C39 N6 C40 121.9(17) . . ?
C39 N6 C41 122.9(16) . . ?
C3 N1 C2 122(2) . . ?
C1 N1 C3 114.3(17) . . ?
C1 N1 C2 122(2) . . ?
O24 C42 H42 119.0 . . ?
O24 C42 N5 122(2) . . ?
N5 C42 H42 119.0 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O16 C15 N3 127(2) . . ?
O16 C15 H15 116.3 . . ?
N3 C15 H15 116.3 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C5 N2 124.1(17) . . ?
O2 C5 H5 118.0 . . ?
N2 C5 H5 118.0 . . ?
O17 C27 N4 129(2) . . ?
O17 C27 H27 115.5 . . ?
N4 C27 H27 115.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C42 N5 C43 121(2) . . ?
C42 N5 C44 134(2) . . ?
C44 N5 C43 104(2) . . ?
O25 C39 N6 131.3(16) . . ?
O25 C39 H39 114.3 . . ?
N6 C39 H39 114.3 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C1 N1 126(2) . . ?
O1 C1 H1 117.2 . . ?
N1 C1 H1 117.2 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 O19 C30 O18 -3(3) . . . . ?
Co2 O19 C30 C31 174.6(13) . . . . ?
Co2 O10 C18 O9 -2.0(16) . . . . ?
Co2 O10 C18 C19 177.2(12) . . . . ?
Co2 O5 C13 O6 -12(3) . . . . ?
Co2 O5 C13 C12 167.0(13) . . . . ?
Co2 O9 C18 O10 2.0(16) . . . . ?
Co2 O9 C18 C19 -177.2(13) . . . . ?
Co2 O17 C27 N4 -159.6(17) . . . . ?
Co2 O16 C15 N3 -172.1(13) . . . . ?
Co1 O23 C37 O22 16(2) 4_675 . . . ?
Co1 O23 C37 C35 -167.7(10) 4_675 . . . ?
Co1 O13 C26 C23 175.0(10) 1_655 . . . ?
Co1 O13 C26 O15 -4.6(11) 1_655 . . . ?
Co1 O15 C26 C23 -174.9(10) 1_655 . . . ?
Co1 O15 C26 O13 4.7(12) 1_655 . . . ?
Co1 O2 C5 N2 170.1(12) . . . . ?
Co1 O1 C1 N1 163.1(14) . . . . ?
Co1 O3 C7 C8 -158.0(14) . . . . ?
Co1 O3 C7 O4 17(3) . . . . ?
Co3 O12 C25 O11 -0.8(13) 4_576 . . . ?
Co3 O12 C25 C21 177.1(8) 4_576 . . . ?
Co3 O21 C38 O20 -8(3) . . . . ?
Co3 O21 C38 C33 177.5(12) . . . . ?
Co3 O11 C25 O12 0.8(13) 4_576 . . . ?
Co3 O11 C25 C21 -177.0(9) 4_576 . . . ?
Co3 O7 C14 O8 33(3) 1_455 . . . ?
Co3 O7 C14 C10 -159.5(11) 1_455 . . . ?
Co3 O25 C39 N6 171.5(15) . . . . ?
Co3 O24 C42 N5 161.4(16) . . . . ?
C36 C35 C37 O23 10.2(15) . . . . ?
C36 C35 C37 O22 -173.0(10) . . . . ?
C23 C22 C21 C20 0.2(18) . . . . ?
C23 C22 C21 C25 178.3(10) . . . . ?
C23 C24 C19 C20 9(2) . . . . ?
C23 C24 C19 C18 175.1(13) . . . . ?
C22 C23 C24 C19 -7(2) . . . . ?
C22 C23 C26 O13 2.8(18) . . . . ?
C22 C23 C26 O15 -177.6(11) . . . . ?
C22 C21 C25 O12 5.6(16) . . . . ?
C22 C21 C25 O11 -176.4(11) . . . . ?
O19 C30 C31 C36 179.9(14) . . . . ?
O19 C30 C31 C32 1(2) . . . . ?
C24 C23 C22 C21 2(2) . . . . ?
C24 C23 C26 O13 -178.0(11) . . . . ?
C24 C23 C26 O15 1.6(18) . . . . ?
C24 C19 C18 O10 -169.6(14) . . . . ?
C24 C19 C18 O9 10(2) . . . . ?
O18 C30 C31 C36 -2.2(19) . . . . ?
O18 C30 C31 C32 178.6(13) . . . . ?
C20 C21 C25 O12 -176.3(11) . . . . ?
C20 C21 C25 O11 1.7(17) . . . . ?
C20 C19 C18 O10 -4(2) . . . . ?
C20 C19 C18 O9 175.2(15) . . . . ?
C32 C33 C38 O21 176.8(14) . . . . ?
C32 C33 C38 O20 2(2) . . . . ?
C21 C20 C19 C24 -7(2) . . . . ?
C21 C20 C19 C18 -172.6(12) . . . . ?
C31 C36 C35 C34 -0.1(16) . . . . ?
C31 C36 C35 C37 178.3(10) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C31 C32 C33 C38 179.4(12) . . . . ?
C34 C33 C38 O21 -4(2) . . . . ?
C34 C33 C38 O20 -179.3(13) . . . . ?
C34 C35 C37 O23 -171.5(11) . . . . ?
C34 C35 C37 O22 5.4(16) . . . . ?
C33 C32 C31 C36 -1.1(19) . . . . ?
C33 C32 C31 C30 178.2(12) . . . . ?
C33 C34 C35 C36 -0.6(17) . . . . ?
C33 C34 C35 C37 -178.9(10) . . . . ?
C19 C20 C21 C22 2.1(19) . . . . ?
C19 C20 C21 C25 -176.0(11) . . . . ?
C8 C014 C12 C11 -8(2) . . . . ?
C8 C014 C12 C13 177.9(13) . . . . ?
C8 C9 C10 C11 -11(2) . . . . ?
C8 C9 C10 C14 -173.2(13) . . . . ?
C35 C36 C31 C32 0.9(17) . . . . ?
C35 C36 C31 C30 -178.3(11) . . . . ?
C35 C34 C33 C32 0.4(19) . . . . ?
C35 C34 C33 C38 -178.6(11) . . . . ?
C26 C23 C22 C21 -178.5(10) . . . . ?
C26 C23 C24 C19 173.8(12) . . . . ?
C014 C8 C9 C10 4(2) . . . . ?
C014 C8 C7 O4 16(2) . . . . ?
C014 C8 C7 O3 -168.6(15) . . . . ?
C014 C12 C11 C10 0(2) . . . . ?
C014 C12 C13 O5 -7(2) . . . . ?
C014 C12 C13 O6 171.8(14) . . . . ?
C12 C11 C10 C9 9(2) . . . . ?
C12 C11 C10 C14 171.2(13) . . . . ?
C11 C12 C13 O5 179.0(15) . . . . ?
C11 C12 C13 O6 -2(2) . . . . ?
C11 C10 C14 O7 25(2) . . . . ?
C11 C10 C14 O8 -166.0(14) . . . . ?
C9 C8 C014 C12 6(2) . . . . ?
C9 C8 C7 O4 -169.8(15) . . . . ?
C9 C8 C7 O3 6(2) . . . . ?
C9 C10 C14 O7 -172.8(14) . . . . ?
C9 C10 C14 O8 -4(2) . . . . ?
O24 C42 N5 C43 -172(3) . . . . ?
O24 C42 N5 C44 0(5) . . . . ?
C7 C8 C014 C12 -179.2(13) . . . . ?
C7 C8 C9 C10 -170.9(14) . . . . ?
C13 C12 C11 C10 174.0(13) . . . . ?
C40 N6 C39 O25 173(2) . . . . ?
C41 N6 C39 O25 -4(3) . . . . ?
C28 N4 C27 O17 178(2) . . . . ?
C3 N1 C1 O1 -172(2) . . . . ?
C4 N2 C5 O2 -12(3) . . . . ?
C29 N4 C27 O17 -7(4) . . . . ?
C17 N3 C15 O16 -173(2) . . . . ?
C6 N2 C5 O2 173.8(17) . . . . ?
C2 N1 C1 O1 -7(3) . . . . ?
C16 N3 C15 O16 3(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.257 0.008 0.092 144 44 ' '
2 0.760 0.020 0.248 151 41 ' '
3 0.253 0.015 0.424 156 44 ' '
4 0.747 -0.016 0.576 156 44 ' '
5 0.240 -0.021 0.752 151 41 ' '
6 0.743 -0.008 0.908 143 44 ' '
7 0.260 0.479 0.748 151 41 ' '
8 0.757 0.492 0.592 144 44 ' '
9 0.753 0.484 0.924 156 44 ' '
10 0.247 0.515 0.076 156 44 ' '
11 0.740 0.520 0.252 151 41 ' '
12 0.243 0.508 0.408 143 44 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.656(3)
2 0.344(3)

####################################################################### 
# 
# 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_b_sq
_database_code_depnum_ccdc_archive 'CCDC 2133588'
loop_
_audit_author_name
_audit_author_address
'jun zhao'
;Southwest University of Science and Technology
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_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         
'C84 H62 N4 O59 Zn12, C9 H27 N3 O6 Zn, 0.5(H6 O2)'
_chemical_formula_sum            'C93 H92 N7 O66 Zn13'
_chemical_formula_weight         3213.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   29.577(8)
_cell_length_b                   28.974(8)
_cell_length_c                   17.758(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15218(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    193
_cell_measurement_theta_max      26.936
_cell_measurement_theta_min      2.278
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1416 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.7220.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6468
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53549
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         1.511
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                14814
_reflns_number_total             17753
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.058(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         17753
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      0.832
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1475P)²+44.6568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.942(18)
 0.058(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
3. Restrained distances
 C11-N1
 1.4 with sigma of 0.02
 N2-C54
 1.46 with sigma of 0.02
 N2-C53
 1.45 with sigma of 0.02
 C52-N2
 1.36 with sigma of 0.02
 C52-O13
 1.22 with sigma of 0.02
 C52-C53
 2.46 with sigma of 0.04
 C52-C54
 2.45 with sigma of 0.04
 N3-C23 \\sim N3-C22
 with sigma of 0.02
 O22A-C39 \\sim O22-C39
 with sigma of 0.02
 N5-C27 \\sim N5-C26
 with sigma of 0.02
 N2-C53 \\sim N2-C54
 with sigma of 0.02
 Zn8-H34B \\sim Zn8-H34A
 with sigma of 0.02
 N4-C30 \\sim N4-C29
 with sigma of 0.02
4. Restrained planarity
 C52, O13, N2, C53, C54
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
O1 \\sim C10 \\sim N1 \\sim C12 \\sim C11: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 2A
O22A \\sim O22: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O31 \\sim C49 \\sim N01J \\sim C50 \\sim C51: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C52 \\sim O13 \\sim N2 \\sim C53 \\sim C54: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O35 \\sim C28 \\sim C29 \\sim N4 \\sim C30: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
O37 \\sim C24 \\sim N3 \\sim C22 \\sim C23: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C52 \\sim C54 \\sim N2 \\sim C53 \\sim O13: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C25 \\sim N5 \\sim C27 \\sim C26 \\sim O33: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
O27 \\sim C48 \\sim O26: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O27) \\sim Ueq, Uanis(O32) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O22) \\sim Ueq, Uanis(O22A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Rigid body (RIGU) restrains
 C52, O13, N2, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(Zn6A)=1-FVAR(1)
 Sof(H30A)=0.5*(1-FVAR(2))
 Sof(H30)=0.5*FVAR(2)
 Sof(Zn6)=FVAR(1)
 Sof(O22A)=1-FVAR(2)
 Sof(O22)=FVAR(2)
 Sof(Zn2A)=Sof(H3B)=1-FVAR(3)
 Sof(Zn2)=Sof(H3A)=FVAR(3)
 Fixed Sof: Zn8(0.5) O38(0.5) H38A(0.5) H38B(0.5) O36(0.5) H36A(0.5) H36B(0.5)
 O37(0.5) O34(0.5) H34A(0.5) H34B(0.5) O33(0.5) N5(0.5) N3(0.5) O35(0.5)
 C25(0.5) H25(0.5) N4(0.5) C24(0.5) H24(0.5) H50A(0.5) H50B(0.5) H50C(0.5)
 H51A(0.5) H51B(0.5) H51C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C28(0.5) H28(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C30(0.5) H30B(0.5) H30C(0.5) H30D(0.5) H32B(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) H53C(0.5) H54A(0.5) H54B(0.5) H54C(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
8.a Riding coordinates:
 O38(H38A,H38B), O2(H2A,H2B), O36(H36A,H36B), O34(H34A,H34B), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C12(H12A,H12B,H12C), C30(H30B,H30C,H30D), O32(H32A,
 H32B), C53(H53A,H53B,H53C), O39(H39A,H39B,H39C)
8.b Ternary CH refined with riding coordinates:
 O10(H10), O30(H30), O30(H30A), O3(H3A), O3(H3B)
8.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C33(H33), C3(H3), C19(H19), C15(H15), C46(H46), C17(H17), C44(H44),
 C5(H5), C7(H7), C42(H42), C35(H35), C49(H49), C25(H25), C24(H24), C10(H10A),
 C28(H28), C52(H52)
8.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn7 Zn 0.500000 0.40322(4) 0.06325(6) 0.0229(2) Uani 1 2 d S T P B .
Zn1 Zn 0.83708(3) 0.75509(3) 0.57013(5) 0.02308(19) Uani 1 1 d . . . . .
Zn4 Zn 1.000000 0.41418(4) 0.58175(6) 0.0272(3) Uani 1 2 d S T P . .
Zn5 Zn 0.68408(3) 0.31958(3) 0.71379(5) 0.0278(2) Uani 1 1 d . . . . .
Zn3 Zn 0.93801(3) 0.43829(3) 0.72672(5) 0.0324(2) Uani 1 1 d . . . . .
Zn2 Zn 0.87396(4) 0.71977(4) 0.74347(6) 0.0308(4) Uani 0.797(4) 1 d . . P A 1
Zn8 Zn 0.71321(6) 0.61409(7) 0.82830(9) 0.0277(4) Uani 0.5 1 d D . P . .
Zn6 Zn 0.55854(5) 0.42819(6) 0.20989(8) 0.0250(5) Uani 0.552(3) 1 d . . P B 1
Zn6A Zn 0.53552(6) 0.36682(7) 0.23754(10) 0.0275(6) Uani 0.448(3) 1 d . . P B 2
O10 O 1.000000 0.4170(3) 0.7019(4) 0.0273(15) Uani 1 2 d S T P . .
H10 H 1.000000 0.383773 0.717428 0.041 Uiso 1 2 calc R U P . .
O30 O 0.500000 0.4125(3) 0.1799(4) 0.0248(15) Uani 1 2 d S T P . .
H30 H 0.500001 0.379330 0.195648 0.037 Uiso 0.552(3) 2 calc R U P B 1
H30A H 0.500000 0.444954 0.198897 0.037 Uiso 0.448(3) 2 calc R U P B 2
Zn2A Zn 0.81586(14) 0.69352(17) 0.7171(3) 0.0316(14) Uani 0.203(4) 1 d . . P A
2
O31 O 0.500000 0.3897(3) -0.0505(5) 0.048(2) Uani 1 2 d S TU P . .
O17 O 0.7151(2) 0.3071(3) 0.5564(3) 0.0422(15) Uani 1 1 d . . . . .
O3 O 0.8293(2) 0.75534(19) 0.6876(3) 0.0273(11) Uani 1 1 d . . . . .
H3A H 0.800232 0.738647 0.696403 0.041 Uiso 0.797(4) 1 calc R U P A 1
H3B H 0.862132 0.755399 0.701337 0.041 Uiso 0.203(4) 1 calc R U P A 2
O5 O 0.8869(2) 0.7042(2) 0.5737(3) 0.0375(13) Uani 1 1 d . . . . .
O7 O 0.9309(2) 0.5527(2) 0.3347(3) 0.0432(16) Uani 1 1 d . . . . .
O8 O 0.9327(2) 0.5001(2) 0.6789(3) 0.0419(15) Uani 1 1 d . . . . .
O25 O 0.6167(2) 0.3087(2) 0.5771(4) 0.0431(15) Uani 1 1 d . . . . .
O12 O 0.9474(2) 0.3674(2) 0.5871(4) 0.0406(15) Uani 1 1 d . . . . .
O20 O 0.7851(2) 0.2918(3) 1.0535(3) 0.0452(16) Uani 1 1 d . . . . .
O9 O 0.9524(3) 0.4681(2) 0.5713(4) 0.0463(16) Uani 1 1 d . . . . .
O19 O 0.6981(2) 0.3303(2) 0.8197(3) 0.0413(15) Uani 1 1 d . . . . .
O24 O 0.6427(3) 0.3607(2) 0.6615(3) 0.0457(16) Uani 1 1 d . . . . .
O11 O 0.8972(2) 0.3975(3) 0.6701(3) 0.0426(15) Uani 1 1 d . . . . .
O16 O 0.7440(2) 0.3300(3) 0.6656(3) 0.0441(16) Uani 1 1 d . . . . .
O23 O 0.5528(2) 0.3550(2) 1.0747(4) 0.0384(13) Uani 1 1 d . . . . .
O6 O 0.9382(3) 0.6282(3) 0.3364(4) 0.058(2) Uani 1 1 d . . . . .
O26 O 0.5574(3) 0.3701(3) 0.3357(4) 0.0560(18) Uani 1 1 d . U . . .
O28 O 0.5484(3) 0.5439(2) 0.5469(4) 0.0510(18) Uani 1 1 d . . . . .
O14 O 0.8884(3) 0.3076(4) 0.3469(4) 0.070(3) Uani 1 1 d . . . . .
O1 O 0.8489(5) 0.7583(5) 0.4566(6) 0.094(3) Uani 1 1 d . U . . .
C37 C 0.6280(3) 0.3380(3) 0.9840(5) 0.0332(17) Uani 1 1 d . . . . .
H37 H 0.600295 0.344875 0.959390 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7051(3) 0.3140(3) 0.9769(4) 0.0299(16) Uani 1 1 d . . . . .
H33 H 0.730720 0.305796 0.947595 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9159(3) 0.6283(3) 0.4917(4) 0.0327(17) Uani 1 1 d . . . . .
H3 H 0.911492 0.656622 0.465755 0.039 Uiso 1 1 calc R U . . .
C19 C 0.8273(3) 0.3474(3) 0.6014(4) 0.0303(16) Uani 1 1 d . . . . .
H19 H 0.821996 0.358105 0.651166 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5979(3) 0.3874(3) 0.5596(4) 0.0334(17) Uani 1 1 d . . . . .
C9 C 0.9328(3) 0.5911(3) 0.3688(4) 0.0354(19) Uani 1 1 d . . . . .
C15 C 0.8775(3) 0.3378(3) 0.4951(5) 0.0362(18) Uani 1 1 d . . . . .
H15 H 0.906703 0.340787 0.473187 0.043 Uiso 1 1 calc R U . . .
O18 O 0.6249(3) 0.3200(4) 0.8280(4) 0.072(3) Uani 1 1 d . . . . .
C45 C 0.5687(3) 0.4156(3) 0.4426(4) 0.0320(17) Uani 1 1 d . . . . .
C13 C 0.9081(3) 0.3741(3) 0.6128(5) 0.0349(18) Uani 1 1 d . . . . .
C46 C 0.5865(3) 0.3802(3) 0.4851(5) 0.0315(16) Uani 1 1 d . . . . .
H46 H 0.590999 0.350667 0.462979 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7925(3) 0.3269(3) 0.5612(5) 0.0323(16) Uani 1 1 d . . . . .
O21 O 0.7489(3) 0.2896(4) 1.1637(4) 0.068(3) Uani 1 1 d . . . . .
C17 C 0.8001(3) 0.3133(3) 0.4872(5) 0.0378(19) Uani 1 1 d . . . . .
H17 H 0.776122 0.300007 0.458964 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6616(3) 0.3257(3) 0.8569(5) 0.039(2) Uani 1 1 d . . . . .
C44 C 0.5614(3) 0.4590(3) 0.4759(5) 0.0369(19) Uani 1 1 d . . . . .
H44 H 0.549200 0.483529 0.446816 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8699(3) 0.3525(3) 0.5693(5) 0.0313(16) Uani 1 1 d . . . . .
C32 C 0.6652(3) 0.3260(3) 0.9418(4) 0.0337(18) Uani 1 1 d . . . . .
O29 O 0.5652(4) 0.5139(3) 0.6586(4) 0.073(3) Uani 1 1 d . . . . .
C4 C 0.9289(3) 0.5890(3) 0.4525(4) 0.0319(17) Uani 1 1 d . . . . .
C5 C 0.9368(3) 0.5485(3) 0.4918(4) 0.0292(16) Uani 1 1 d . . . . .
H5 H 0.946511 0.521782 0.465219 0.035 Uiso 1 1 calc R U . . .
N01J N 0.500000 0.4142(5) -0.1723(7) 0.062(3) Uani 1 2 d S TU P . .
C16 C 0.8424(3) 0.3189(3) 0.4541(4) 0.0373(19) Uani 1 1 d . . . . .
C40 C 0.6203(3) 0.3494(3) 0.6039(5) 0.0340(17) Uani 1 1 d . . . . .
C6 C 0.9306(3) 0.5461(3) 0.5693(4) 0.0326(16) Uani 1 1 d . . . . .
O38 O 0.7369(4) 0.6798(4) 0.8072(6) 0.033(3) Uani 0.5 1 d . . P . .
H38A H 0.761755 0.686203 0.836850 0.050 Uiso 0.5 1 d R U P . .
H38B H 0.748025 0.687523 0.760370 0.050 Uiso 0.5 1 d R U P . .
C48 C 0.5592(4) 0.4086(4) 0.3608(6) 0.051(2) Uani 1 1 d . U . . .
C43 C 0.5719(3) 0.4661(3) 0.5512(4) 0.0349(18) Uani 1 1 d . . . . .
O4 O 0.8858(4) 0.6644(3) 0.6820(4) 0.070(2) Uani 1 1 d . U . . .
O15 O 0.8201(3) 0.2911(4) 0.3363(5) 0.075(3) Uani 1 1 d . U . . .
C34 C 0.7080(3) 0.3141(3) 1.0553(4) 0.0347(18) Uani 1 1 d . . . . .
C2 C 0.9091(3) 0.6259(3) 0.5703(4) 0.0340(17) Uani 1 1 d . . . . .
C8 C 0.9393(3) 0.5008(3) 0.6094(5) 0.0361(18) Uani 1 1 d . . . . .
C7 C 0.9169(3) 0.5846(3) 0.6078(4) 0.0352(19) Uani 1 1 d . . . . .
H7 H 0.912687 0.582996 0.660789 0.042 Uiso 1 1 calc R U . . .
C38 C 0.7508(3) 0.2981(4) 1.0957(5) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.9274(4) 0.7613(5) 0.7375(7) 0.102(4) Uani 1 1 d . . . . .
H2A H 0.941639 0.764887 0.696291 0.153 Uiso 1 1 d R U . A 2
H2B H 0.946079 0.755767 0.772671 0.153 Uiso 1 1 d R U . A 2
O27 O 0.5642(4) 0.4425(3) 0.3144(5) 0.075(2) Uani 1 1 d . U . . .
C42 C 0.5895(3) 0.4297(3) 0.5932(4) 0.0351(18) Uani 1 1 d . . . . .
H42 H 0.595777 0.433915 0.645201 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7473(3) 0.3208(3) 0.5966(4) 0.0317(17) Uani 1 1 d . . . . .
C35 C 0.6699(3) 0.3265(4) 1.0977(5) 0.041(2) Uani 1 1 d . . . . .
H35 H 0.671082 0.325582 1.151110 0.049 Uiso 1 1 calc R U . . .
O36 O 0.6998(4) 0.6291(4) 0.9394(5) 0.031(2) Uani 0.5 1 d . . P . .
H36A H 0.710658 0.657785 0.955126 0.046 Uiso 0.5 1 d R U P . .
H36B H 0.714728 0.609935 0.973276 0.046 Uiso 0.5 1 d R U P . .
C21 C 0.8501(4) 0.3052(4) 0.3742(6) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.8932(4) 0.6686(4) 0.6102(5) 0.048(3) Uani 1 1 d . . . . .
O22 O 0.6003(4) 0.3819(5) 1.1662(6) 0.040(3) Uani 0.593(19) 1 d D U P C 1
C49 C 0.500000 0.4199(5) -0.0968(8) 0.052(2) Uani 1 2 d S TU P B .
H49 H 0.500000 0.450716 -0.078552 0.063 Uiso 1 2 calc R U P . .
C36 C 0.6304(3) 0.3401(3) 1.0618(5) 0.0360(18) Uani 1 1 d . . . . .
C39 C 0.5900(3) 0.3572(4) 1.1047(5) 0.047(3) Uani 1 1 d D . . . .
O37 O 0.7801(5) 0.5939(5) 0.8423(8) 0.050(3) Uani 0.5 1 d . U P . .
O34 O 0.6499(4) 0.6384(6) 0.7957(6) 0.049(4) Uani 0.5 1 d . . P . .
H34A H 0.636042 0.657357 0.824005 0.073 Uiso 0.5 1 d DR U P . .
H34B H 0.651872 0.652087 0.753575 0.073 Uiso 0.5 1 d DR U P . .
O33 O 0.7181(5) 0.5938(5) 0.7135(8) 0.051(3) Uani 0.5 1 d . U P . .
N5 N 0.7527(6) 0.5823(7) 0.6038(10) 0.059(3) Uani 0.5 1 d D U P . .
N3 N 0.8434(6) 0.5611(7) 0.8862(10) 0.058(3) Uani 0.5 1 d D U P . .
O35 O 0.6916(6) 0.5500(6) 0.8559(9) 0.062(3) Uani 0.5 1 d . U P . .
C25 C 0.7505(8) 0.5971(8) 0.6748(11) 0.053(3) Uani 0.5 1 d . U P . .
H25 H 0.776668 0.611261 0.695664 0.064 Uiso 0.5 1 calc R U P . .
N4 N 0.6448(8) 0.4865(8) 0.8514(12) 0.072(4) Uani 0.5 1 d D U P . .
C24 C 0.7980(7) 0.5743(8) 0.8917(13) 0.051(3) Uani 0.5 1 d . U P . .
H24 H 0.781423 0.567323 0.936065 0.061 Uiso 0.5 1 calc R U P . .
C47 C 0.5611(3) 0.5116(3) 0.5870(5) 0.041(2) Uani 1 1 d . . . . .
C50 C 0.500000 0.3692(8) -0.2039(11) 0.093(5) Uani 1 2 d S TU P B .
H50A H 0.515480 0.348846 -0.169890 0.140 Uiso 0.5 1 d R U P D -1
H50B H 0.515110 0.369156 -0.251740 0.140 Uiso 0.5 1 d R U P D -1
H50C H 0.469400 0.358886 -0.210330 0.140 Uiso 0.5 1 d R U P D -1
C51 C 0.500000 0.4507(8) -0.2224(11) 0.083(5) Uani 1 2 d S TU P B .
H51A H 0.505870 0.477956 -0.193378 0.124 Uiso 0.5 1 d R U P E -1
H51B H 0.523080 0.447046 -0.259918 0.124 Uiso 0.5 1 d R U P E -1
H51C H 0.471060 0.453316 -0.246418 0.124 Uiso 0.5 1 d R U P E -1
N1 N 0.8488(6) 0.7316(7) 0.3423(9) 0.106(3) Uani 1 1 d D U . . .
C10 C 0.8306(8) 0.7401(7) 0.4087(10) 0.100(3) Uani 1 1 d . U . . .
H10A H 0.800351 0.730489 0.417009 0.120 Uiso 1 1 calc R U . . .
C12 C 0.8072(8) 0.7273(9) 0.3000(12) 0.116(4) Uani 1 1 d . U . . .
H12A H 0.787777 0.753660 0.312300 0.173 Uiso 1 1 d R U . . .
H12B H 0.791516 0.698560 0.312990 0.173 Uiso 1 1 d R U . . .
H12C H 0.813956 0.727520 0.245970 0.173 Uiso 1 1 d R U . . .
C11 C 0.8929(7) 0.7442(8) 0.3145(13) 0.115(4) Uani 1 1 d D U . . .
H11A H 0.899621 0.776076 0.328948 0.172 Uiso 1 1 calc R U . . .
H11B H 0.893287 0.741507 0.259459 0.172 Uiso 1 1 calc R U . . .
H11C H 0.915684 0.723513 0.336060 0.172 Uiso 1 1 calc R U . . .
C27 C 0.7157(9) 0.5597(10) 0.5715(16) 0.072(5) Uani 0.5 1 d D U P . .
H27A H 0.700626 0.580481 0.535939 0.108 Uiso 0.5 1 calc R U P . .
H27B H 0.694408 0.550727 0.611154 0.108 Uiso 0.5 1 calc R U P . .
H27C H 0.726164 0.532093 0.544826 0.108 Uiso 0.5 1 calc R U P . .
C26 C 0.7924(10) 0.5883(10) 0.5591(17) 0.074(6) Uani 0.5 1 d D U P . .
H26A H 0.807676 0.558578 0.552967 0.112 Uiso 0.5 1 calc R U P . .
H26B H 0.812787 0.610122 0.584212 0.112 Uiso 0.5 1 calc R U P . .
H26C H 0.783946 0.600500 0.509598 0.112 Uiso 0.5 1 calc R U P . .
C22 C 0.8619(10) 0.5397(11) 0.9575(17) 0.081(6) Uani 0.5 1 d D U P . .
H22A H 0.836861 0.528835 0.988871 0.121 Uiso 0.5 1 calc R U P . .
H22B H 0.879487 0.562783 0.985270 0.121 Uiso 0.5 1 calc R U P . .
H22C H 0.881508 0.513579 0.944466 0.121 Uiso 0.5 1 calc R U P . .
C23 C 0.8692(9) 0.5743(10) 0.8153(16) 0.070(5) Uani 0.5 1 d D U P . .
H23A H 0.868962 0.607878 0.809341 0.106 Uiso 0.5 1 calc R U P . .
H23B H 0.854848 0.559892 0.771411 0.106 Uiso 0.5 1 calc R U P . .
H23C H 0.900542 0.563448 0.819321 0.106 Uiso 0.5 1 calc R U P . .
C28 C 0.6602(9) 0.5242(9) 0.8252(15) 0.064(4) Uani 0.5 1 d . U P . .
H28 H 0.647696 0.534627 0.778981 0.077 Uiso 0.5 1 calc R U P . .
C29 C 0.6659(12) 0.4689(11) 0.9163(19) 0.090(6) Uani 0.5 1 d D U P . .
H29A H 0.643638 0.465950 0.956775 0.134 Uiso 0.5 1 calc R U P . .
H29B H 0.690041 0.490007 0.932131 0.134 Uiso 0.5 1 calc R U P . .
H29C H 0.678911 0.438562 0.905075 0.134 Uiso 0.5 1 calc R U P . .
C30 C 0.6080(12) 0.4624(12) 0.817(2) 0.092(7) Uani 0.5 1 d D U P . .
H30B H 0.579361 0.472221 0.837096 0.139 Uiso 0.5 1 d R U P . .
H30C H 0.611351 0.429791 0.824826 0.139 Uiso 0.5 1 d R U P . .
H30D H 0.609351 0.469201 0.764496 0.139 Uiso 0.5 1 d R U P . .
O32 O 0.500000 0.3015(5) 0.2317(10) 0.099(5) Uani 1 2 d S TU P . .
H32A H 0.500000 0.282981 0.268840 0.148 Uiso 1 2 d R U P B 1
H32B H 0.482190 0.289681 0.199570 0.148 Uiso 0.5 1 d R U P B 1
C52 C 1.000000 0.3903(9) 0.4139(8) 0.087(4) Uani 1 2 d DS TU P . .
H52 H 1.000000 0.358118 0.423824 0.105 Uiso 1 2 calc R U P . .
O13 O 1.000000 0.4111(7) 0.4652(7) 0.088(4) Uani 1 2 d DS TU P . .
N2 N 1.000000 0.3997(7) 0.3427(8) 0.081(4) Uani 1 2 d DS TU P . .
C53 C 1.0095(10) 0.3612(10) 0.2930(15) 0.096(7) Uani 0.5 1 d D U P . .
H53A H 0.986251 0.337609 0.300613 0.144 Uiso 0.5 1 d R U P . .
H53B H 1.038981 0.348989 0.308303 0.144 Uiso 0.5 1 d R U P . .
H53C H 1.010491 0.369909 0.239703 0.144 Uiso 0.5 1 d R U P . .
C54 C 1.000000 0.4431(8) 0.3034(12) 0.094(5) Uani 1 2 d DS TU P . .
H54A H 0.969609 0.449344 0.283993 0.141 Uiso 0.5 1 calc R U P F -1
H54B H 1.021455 0.441674 0.261456 0.141 Uiso 0.5 1 calc R U P F -1
H54C H 1.008936 0.467758 0.338106 0.141 Uiso 0.5 1 calc R U P F -1
O22A O 0.5915(6) 0.3542(8) 1.1767(7) 0.038(3) Uani 0.407(19) 1 d D U P C 2
O39 O 1.000000 0.7559(6) 0.8231(12) 0.105(6) Uani 1 2 d S T P . .
H39A H 0.970660 0.760443 0.839215 0.158 Uiso 0.5 1 d R U P . .
H39B H 1.008910 0.779383 0.796455 0.158 Uiso 0.5 1 d R U P . .
H39C H 1.024810 0.744183 0.841215 0.158 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn7 O30 2.089(7) . ?
Zn7 O31 2.058(9) . ?
Zn7 O23 2.105(6) 4_654 ?
Zn7 O23 2.105(6) 1_554 ?
Zn7 O28 2.118(7) 3_564 ?
Zn7 O28 2.118(6) 2_664 ?
Zn1 O17 2.171(6) 8_655 ?
Zn1 O3 2.098(5) . ?
Zn1 O5 2.087(6) . ?
Zn1 O25 2.074(6) 8_655 ?
Zn1 O20 2.073(6) 3_564 ?
Zn1 O1 2.048(11) . ?
Zn4 O10 2.136(7) . ?
Zn4 O12 2.064(6) . ?
Zn4 O12 2.064(6) 4_755 ?
Zn4 O9 2.111(6) 4_755 ?
Zn4 O9 2.111(6) . ?
Zn4 O13 2.072(12) . ?
Zn5 O3 1.959(6) 8_645 ?
Zn5 O19 1.952(6) . ?
Zn5 O24 1.945(6) . ?
Zn5 O16 1.991(6) . ?
Zn3 O10 1.984(3) . ?
Zn3 O7 1.947(6) 3_565 ?
Zn3 O8 1.988(6) . ?
Zn3 O11 1.966(6) . ?
Zn2 O3 1.946(6) . ?
Zn2 O14 2.046(8) 3_565 ?
Zn2 O4 1.972(9) . ?
Zn2 O15 2.315(9) 3_565 ?
Zn2 O2 1.989(11) . ?
Zn2 C21 2.532(9) 3_565 ?
Zn8 O38 2.062(12) . ?
Zn8 O36 2.059(10) . ?
Zn8 O37 2.078(13) . ?
Zn8 O34 2.082(12) . ?
Zn8 O33 2.127(13) . ?
Zn8 O35 2.023(17) . ?
Zn6 O30 1.868(3) . ?
Zn6 O29 1.919(8) 3_564 ?
Zn6 O27 1.908(9) . ?
Zn6 O22 1.981(11) 1_554 ?
Zn6A Zn6A 2.101(4) 4_655 ?
Zn6A O30 1.975(7) . ?
Zn6A O26 1.862(8) . ?
Zn6A O32 2.167(14) . ?
Zn6A O22A 2.010(15) 1_554 ?
O10 H10 1.0000 . ?
O30 H30 1.0000 . ?
O30 H30A 1.0000 . ?
Zn2A O3 1.909(7) . ?
Zn2A O21 2.251(10) 3_564 ?
Zn2A O4 2.319(11) . ?
Zn2A O15 2.167(11) 3_565 ?
O31 C49 1.199(17) . ?
O17 C20 1.255(10) . ?
O3 H3A 1.0000 . ?
O3 H3B 1.0000 . ?
O5 C1 1.230(11) . ?
O7 C9 1.270(11) . ?
O8 C8 1.248(10) . ?
O25 C40 1.276(11) . ?
O12 C13 1.265(11) . ?
O20 C38 1.274(10) . ?
O9 C8 1.227(11) . ?
O19 C31 1.272(11) . ?
O24 C40 1.261(11) . ?
O11 C13 1.263(11) . ?
O16 C20 1.259(9) . ?
O23 C39 1.224(11) . ?
O6 C9 1.228(12) . ?
O26 C48 1.204(13) . ?
O28 C47 1.233(11) . ?
O14 C21 1.234(14) . ?
O1 C10 1.14(2) . ?
C37 H37 0.9500 . ?
C37 C32 1.376(11) . ?
C37 C36 1.384(12) . ?
C33 H33 0.9500 . ?
C33 C32 1.379(11) . ?
C33 C34 1.394(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(11) . ?
C3 C2 1.412(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(11) . ?
C19 C14 1.389(11) . ?
C41 C46 1.381(11) . ?
C41 C40 1.508(11) . ?
C41 C42 1.386(12) . ?
C9 C4 1.492(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.404(11) . ?
C15 C16 1.381(13) . ?
O18 C31 1.213(12) . ?
C45 C46 1.378(12) . ?
C45 C44 1.407(12) . ?
C45 C48 1.493(12) . ?
C13 C14 1.505(11) . ?
C46 H46 0.9500 . ?
C18 C17 1.389(12) . ?
C18 C20 1.488(11) . ?
O21 C38 1.233(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(12) . ?
C31 C32 1.512(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.389(11) . ?
O29 C47 1.279(11) . ?
C4 C5 1.386(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(11) . ?
N01J C49 1.351(18) . ?
N01J C50 1.42(3) . ?
N01J C51 1.38(2) . ?
C16 C21 1.491(12) . ?
C6 C8 1.515(11) . ?
C6 C7 1.369(12) . ?
O38 H38A 0.9239 . ?
O38 H38B 0.9227 . ?
C48 O27 1.290(15) . ?
C43 C42 1.391(12) . ?
C43 C47 1.499(12) . ?
O4 C1 1.299(12) . ?
O15 C21 1.186(14) . ?
C34 C38 1.527(11) . ?
C34 C35 1.404(11) . ?
C2 C7 1.390(12) . ?
C2 C1 1.501(12) . ?
C7 H7 0.9500 . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8502 . ?
C42 H42 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.387(11) . ?
O36 H36A 0.9329 . ?
O36 H36B 0.9309 . ?
O22 C39 1.341(14) . ?
C49 H49 0.9500 . ?
C36 C39 1.501(11) . ?
C39 O22A 1.282(15) . ?
O37 C24 1.17(3) . ?
O34 H34A 0.8504 . ?
O34 H34B 0.8498 . ?
O33 C25 1.18(3) . ?
N5 C25 1.33(3) . ?
N5 C27 1.40(3) . ?
N5 C26 1.43(2) . ?
N3 C24 1.40(3) . ?
N3 C22 1.51(3) . ?
N3 C23 1.52(3) . ?
O35 C28 1.31(3) . ?
C25 H25 0.9500 . ?
N4 C28 1.27(3) . ?
N4 C29 1.41(3) . ?
N4 C30 1.43(3) . ?
C24 H24 0.9500 . ?
C50 H50A 0.9603 . ?
C50 H50B 0.9601 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9596 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9597 . ?
N1 C10 1.32(2) . ?
N1 C12 1.45(3) . ?
N1 C11 1.44(2) . ?
C10 H10A 0.9500 . ?
C12 H12A 0.9799 . ?
C12 H12B 0.9799 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30B 0.9597 . ?
C30 H30C 0.9598 . ?
C30 H30D 0.9599 . ?
O32 H32A 0.8501 . ?
O32 H32B 0.8494 . ?
O32 H32B 0.8495 4_655 ?
C52 H52 0.9500 . ?
C52 O13 1.092(19) . ?
C52 N2 1.293(18) . ?
N2 C53 1.449(19) . ?
N2 C53 1.449(19) 4_755 ?
N2 C54 1.437(18) . ?
C53 H53A 0.709(11) 4_755 ?
C53 H53A 0.9797 . ?
C53 H53B 0.9802 . ?
C53 H53C 0.9798 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O39 H39A 0.9235 . ?
O39 H39B 0.8699 . ?
O39 H39B 0.8699 4_755 ?
O39 H39C 0.8701 4_755 ?
O39 H39C 0.8701 . ?

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
O30 Zn7 O23 89.4(2) . 1_554 ?
O30 Zn7 O23 89.4(2) . 4_654 ?
O30 Zn7 O28 92.5(2) . 2_664 ?
O30 Zn7 O28 92.5(2) . 3_564 ?
O31 Zn7 O30 176.4(4) . . ?
O31 Zn7 O23 88.2(3) . 4_654 ?
O31 Zn7 O23 88.2(3) . 1_554 ?
O31 Zn7 O28 90.2(3) . 3_564 ?
O31 Zn7 O28 90.2(3) . 2_664 ?
O23 Zn7 O23 95.9(4) 4_654 1_554 ?
O23 Zn7 O28 174.4(3) 1_554 2_664 ?
O23 Zn7 O28 89.5(3) 4_654 2_664 ?
O23 Zn7 O28 89.5(3) 1_554 3_564 ?
O23 Zn7 O28 174.4(3) 4_654 3_564 ?
O28 Zn7 O28 85.1(5) 3_564 2_664 ?
O3 Zn1 O17 91.8(2) . 8_655 ?
O5 Zn1 O17 175.2(2) . 8_655 ?
O5 Zn1 O3 92.8(2) . . ?
O25 Zn1 O17 87.5(3) 8_655 8_655 ?
O25 Zn1 O3 90.6(3) 8_655 . ?
O25 Zn1 O5 93.6(3) 8_655 . ?
O20 Zn1 O17 84.9(3) 3_564 8_655 ?
O20 Zn1 O3 93.6(2) 3_564 . ?
O20 Zn1 O5 93.8(3) 3_564 . ?
O20 Zn1 O25 171.4(3) 3_564 8_655 ?
O1 Zn1 O17 88.8(4) . 8_655 ?
O1 Zn1 O3 175.5(5) . . ?
O1 Zn1 O5 86.7(4) . . ?
O1 Zn1 O25 85.0(5) . 8_655 ?
O1 Zn1 O20 90.9(5) . 3_564 ?
O12 Zn4 O10 88.8(2) 4_755 . ?
O12 Zn4 O10 88.8(2) . . ?
O12 Zn4 O12 97.7(4) 4_755 . ?
O12 Zn4 O9 172.7(3) 4_755 . ?
O12 Zn4 O9 89.3(3) . . ?
O12 Zn4 O9 172.7(3) . 4_755 ?
O12 Zn4 O9 89.3(3) 4_755 4_755 ?
O12 Zn4 O13 91.0(4) 4_755 . ?
O12 Zn4 O13 91.0(4) . . ?
O9 Zn4 O10 93.5(2) . . ?
O9 Zn4 O10 93.5(2) 4_755 . ?
O9 Zn4 O9 83.6(4) 4_755 . ?
O13 Zn4 O10 179.7(6) . . ?
O13 Zn4 O9 86.8(4) . 4_755 ?
O13 Zn4 O9 86.8(4) . . ?
O3 Zn5 O16 102.8(3) 8_645 . ?
O19 Zn5 O3 115.1(3) . 8_645 ?
O19 Zn5 O16 101.6(3) . . ?
O24 Zn5 O3 110.0(3) . 8_645 ?
O24 Zn5 O19 119.8(3) . . ?
O24 Zn5 O16 105.2(3) . . ?
O10 Zn3 O8 105.0(3) . . ?
O7 Zn3 O10 111.1(3) 3_565 . ?
O7 Zn3 O8 107.0(3) 3_565 . ?
O7 Zn3 O11 121.2(3) 3_565 . ?
O11 Zn3 O10 105.4(3) . . ?
O11 Zn3 O8 106.0(3) . . ?
O3 Zn2 O14 143.5(3) . 3_565 ?
O3 Zn2 O4 105.6(3) . . ?
O3 Zn2 O15 88.2(3) . 3_565 ?
O3 Zn2 O2 101.0(4) . . ?
O3 Zn2 C21 115.4(3) . 3_565 ?
O14 Zn2 O15 56.7(3) 3_565 3_565 ?
O14 Zn2 C21 28.9(4) 3_565 3_565 ?
O4 Zn2 O14 98.3(4) . 3_565 ?
O4 Zn2 O15 114.0(4) . 3_565 ?
O4 Zn2 O2 108.8(5) . . ?
O4 Zn2 C21 109.0(4) . 3_565 ?
O15 Zn2 C21 27.9(3) 3_565 3_565 ?
O2 Zn2 O14 96.7(4) . 3_565 ?
O2 Zn2 O15 131.9(5) . 3_565 ?
O2 Zn2 C21 116.3(5) . 3_565 ?
O38 Zn8 O37 87.6(6) . . ?
O38 Zn8 O34 86.7(5) . . ?
O38 Zn8 O33 93.3(5) . . ?
O36 Zn8 O38 92.5(4) . . ?
O36 Zn8 O37 97.4(5) . . ?
O36 Zn8 O34 91.2(5) . . ?
O36 Zn8 O33 171.9(5) . . ?
O37 Zn8 O34 169.9(6) . . ?
O37 Zn8 O33 88.4(6) . . ?
O34 Zn8 O33 83.6(5) . . ?
O35 Zn8 O38 176.3(5) . . ?
O35 Zn8 O36 84.4(6) . . ?
O35 Zn8 O37 90.8(7) . . ?
O35 Zn8 O34 95.3(7) . . ?
O35 Zn8 O33 90.0(6) . . ?
O30 Zn6 O29 99.9(4) . 3_564 ?
O30 Zn6 O27 114.3(4) . . ?
O30 Zn6 O22 107.6(4) . 1_554 ?
O29 Zn6 O22 110.0(5) 3_564 1_554 ?
O27 Zn6 O29 105.2(4) . 3_564 ?
O27 Zn6 O22 118.2(4) . 1_554 ?
Zn6A Zn6A O32 61.0(2) 4_655 . ?
O30 Zn6A Zn6A 57.86(13) . 4_655 ?
O30 Zn6A O32 107.6(4) . . ?
O30 Zn6A O22A 106.3(5) . 1_554 ?
O26 Zn6A Zn6A 110.3(3) . 4_655 ?
O26 Zn6A O30 129.5(3) . . ?
O26 Zn6A O32 104.9(5) . . ?
O26 Zn6A O22A 103.1(5) . 1_554 ?
O22A Zn6A O32 102.4(7) 1_554 . ?
Zn4 O10 H10 103.8 . . ?
Zn3 O10 Zn4 103.5(2) 4_755 . ?
Zn3 O10 Zn4 103.5(2) . . ?
Zn3 O10 Zn3 135.0(4) 4_755 . ?
Zn3 O10 H10 103.8 . . ?
Zn3 O10 H10 103.8 4_755 . ?
Zn7 O30 H30 98.9 . . ?
Zn7 O30 H30A 117.1 . . ?
Zn6 O30 Zn7 108.3(2) . . ?
Zn6 O30 Zn7 108.3(2) 4_655 . ?
Zn6 O30 Zn6 135.9(4) 4_655 . ?
Zn6 O30 Zn6A 120.6(3) . 4_655 ?
Zn6 O30 Zn6A 61.47(15) 4_655 4_655 ?
Zn6 O30 H30 98.9 . . ?
Zn6 O30 H30 98.9 4_655 . ?
Zn6A O30 Zn7 115.4(3) . . ?
Zn6A O30 Zn7 115.4(3) 4_655 . ?
Zn6A O30 Zn6A 64.3(3) 4_655 . ?
Zn6A O30 H30A 117.1 4_655 . ?
Zn6A O30 H30A 117.1 . . ?
O3 Zn2A O21 82.2(4) . 3_564 ?
O3 Zn2A O4 94.7(4) . . ?
O3 Zn2A O15 93.6(4) . 3_565 ?
O21 Zn2A O4 138.6(4) 3_564 . ?
O15 Zn2A O21 114.7(4) 3_565 3_564 ?
O15 Zn2A O4 106.7(4) 3_565 . ?
C49 O31 Zn7 122.3(9) . . ?
C20 O17 Zn1 134.1(6) . 8_645 ?
Zn1 O3 H3A 104.3 . . ?
Zn1 O3 H3B 97.9 . . ?
Zn5 O3 Zn1 105.2(2) 8_655 . ?
Zn5 O3 H3A 104.3 8_655 . ?
Zn5 O3 H3B 97.9 8_655 . ?
Zn2 O3 Zn1 115.5(3) . . ?
Zn2 O3 Zn5 121.3(3) . 8_655 ?
Zn2 O3 H3A 104.3 . . ?
Zn2A O3 Zn1 107.0(3) . . ?
Zn2A O3 H3B 97.9 . . ?
C1 O5 Zn1 135.6(7) . . ?
C9 O7 Zn3 110.3(5) . 3_564 ?
C8 O8 Zn3 115.2(6) . . ?
C40 O25 Zn1 131.2(5) . 8_645 ?
C13 O12 Zn4 127.6(6) . . ?
C38 O20 Zn1 126.9(6) . 3_565 ?
C8 O9 Zn4 137.1(6) . . ?
C31 O19 Zn5 107.6(5) . . ?
C40 O24 Zn5 123.9(6) . . ?
C13 O11 Zn3 125.4(6) . . ?
C20 O16 Zn5 117.1(5) . . ?
C39 O23 Zn7 132.5(7) . 1_556 ?
C48 O26 Zn6A 114.2(7) . . ?
C47 O28 Zn7 132.4(6) . 2_665 ?
C21 O14 Zn2 98.0(7) . 3_564 ?
C10 O1 Zn1 129.4(14) . . ?
C32 C37 H37 119.6 . . ?
C32 C37 C36 120.9(7) . . ?
C36 C37 H37 119.6 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.7(7) . . ?
C2 C3 H3 120.2 . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C14 C19 C18 120.5(7) . . ?
C46 C41 C40 119.8(8) . . ?
C42 C41 C46 120.2(8) . . ?
C42 C41 C40 120.0(7) . . ?
O7 C9 C4 115.8(8) . . ?
O6 C9 O7 123.3(7) . . ?
O6 C9 C4 120.8(8) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.6(8) . . ?
C46 C45 C44 119.6(7) . . ?
C46 C45 C48 120.2(8) . . ?
C44 C45 C48 120.1(8) . . ?
O12 C13 C14 116.3(8) . . ?
O11 C13 O12 127.3(8) . . ?
O11 C13 C14 116.4(8) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.3(8) . . ?
C45 C46 H46 119.9 . . ?
C19 C18 C20 120.0(7) . . ?
C17 C18 C19 119.3(7) . . ?
C17 C18 C20 120.7(7) . . ?
C38 O21 Zn2A 109.2(7) . 3_565 ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.7(8) . . ?
C16 C17 H17 119.6 . . ?
O19 C31 C32 117.2(8) . . ?
O18 C31 O19 123.8(8) . . ?
O18 C31 C32 119.0(8) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.2(8) . . ?
C43 C44 H44 119.9 . . ?
C19 C14 C15 119.9(7) . . ?
C19 C14 C13 121.0(7) . . ?
C15 C14 C13 119.1(7) . . ?
C37 C32 C33 120.1(7) . . ?
C37 C32 C31 119.2(7) . . ?
C33 C32 C31 120.7(7) . . ?
C47 O29 Zn6 120.5(7) . 3_565 ?
C3 C4 C9 119.1(7) . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 C9 121.6(7) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C49 N01J C50 120.3(15) . . ?
C49 N01J C51 123.1(15) . . ?
C51 N01J C50 116.6(15) . . ?
C15 C16 C17 120.0(7) . . ?
C15 C16 C21 119.6(9) . . ?
C17 C16 C21 120.5(9) . . ?
O25 C40 C41 116.3(8) . . ?
O24 C40 O25 126.0(8) . . ?
O24 C40 C41 117.6(8) . . ?
C5 C6 C8 119.1(7) . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 C8 121.4(7) . . ?
Zn8 O38 H38A 110.7 . . ?
Zn8 O38 H38B 120.7 . . ?
H38A O38 H38B 100.3 . . ?
O26 C48 C45 119.6(9) . . ?
O26 C48 O27 118.2(10) . . ?
O27 C48 C45 119.8(10) . . ?
C44 C43 C42 119.1(8) . . ?
C44 C43 C47 119.4(8) . . ?
C42 C43 C47 121.3(7) . . ?
C1 O4 Zn2 119.8(7) . . ?
C1 O4 Zn2A 112.3(8) . . ?
C21 O15 Zn2 86.3(7) . 3_564 ?
C21 O15 Zn2A 121.7(9) . 3_564 ?
C33 C34 C38 121.4(7) . . ?
C33 C34 C35 119.1(7) . . ?
C35 C34 C38 119.5(7) . . ?
C3 C2 C1 118.1(7) . . ?
C7 C2 C3 119.5(7) . . ?
C7 C2 C1 122.4(7) . . ?
O8 C8 C6 116.9(8) . . ?
O9 C8 O8 125.6(8) . . ?
O9 C8 C6 117.5(7) . . ?
C6 C7 C2 120.8(7) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O20 C38 C34 115.2(7) . . ?
O21 C38 O20 125.8(8) . . ?
O21 C38 C34 118.8(8) . . ?
H2A O2 H2B 109.4 . . ?
C48 O27 Zn6 116.5(8) . . ?
C41 C42 C43 120.4(8) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
O17 C20 O16 124.2(8) . . ?
O17 C20 C18 118.6(7) . . ?
O16 C20 C18 117.1(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(7) . . ?
C36 C35 H35 119.9 . . ?
Zn8 O36 H36A 114.2 . . ?
Zn8 O36 H36B 113.7 . . ?
H36A O36 H36B 100.1 . . ?
O14 C21 Zn2 53.2(5) . 3_564 ?
O14 C21 C16 119.8(10) . . ?
C16 C21 Zn2 172.4(8) . 3_564 ?
O15 C21 Zn2 65.8(6) . 3_564 ?
O15 C21 O14 119.0(10) . . ?
O15 C21 C16 121.2(10) . . ?
O5 C1 O4 124.8(9) . . ?
O5 C1 C2 119.2(7) . . ?
O4 C1 C2 116.0(8) . . ?
C39 O22 Zn6 122.6(8) . 1_556 ?
O31 C49 N01J 126.2(14) . . ?
O31 C49 H49 116.9 . . ?
N01J C49 H49 116.9 . . ?
C37 C36 C35 119.3(7) . . ?
C37 C36 C39 118.7(7) . . ?
C35 C36 C39 122.0(7) . . ?
O23 C39 O22 125.9(9) . . ?
O23 C39 C36 118.5(8) . . ?
O23 C39 O22A 117.4(11) . . ?
O22 C39 C36 114.2(9) . . ?
O22A C39 C36 117.2(10) . . ?
C24 O37 Zn8 131.0(15) . . ?
Zn8 O34 H34A 119.2 . . ?
Zn8 O34 H34B 109.9 . . ?
H34A O34 H34B 104.5 . . ?
C25 O33 Zn8 126.0(14) . . ?
C25 N5 C27 120(2) . . ?
C25 N5 C26 122(2) . . ?
C27 N5 C26 118(2) . . ?
C24 N3 C22 113.7(19) . . ?
C24 N3 C23 118.1(18) . . ?
C22 N3 C23 128(2) . . ?
C28 O35 Zn8 130.3(18) . . ?
O33 C25 N5 124(2) . . ?
O33 C25 H25 117.9 . . ?
N5 C25 H25 117.9 . . ?
C28 N4 C29 117(2) . . ?
C28 N4 C30 123(3) . . ?
C29 N4 C30 121(3) . . ?
O37 C24 N3 121(2) . . ?
O37 C24 H24 119.5 . . ?
N3 C24 H24 119.5 . . ?
O28 C47 O29 124.4(9) . . ?
O28 C47 C43 119.1(8) . . ?
O29 C47 C43 116.5(8) . . ?
N01J C50 H50A 108.4 . . ?
N01J C50 H50B 110.6 . . ?
N01J C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.4 . . ?
N01J C51 H51A 106.5 . . ?
N01J C51 H51B 111.4 . . ?
N01J C51 H51C 110.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C10 N1 C12 97.7(17) . . ?
C10 N1 C11 129(2) . . ?
C12 N1 C11 127.8(17) . . ?
O1 C10 N1 124(2) . . ?
O1 C10 H10A 117.9 . . ?
N1 C10 H10A 117.9 . . ?
N1 C12 H12A 108.4 . . ?
N1 C12 H12B 110.6 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O35 C28 H28 116.8 . . ?
N4 C28 O35 126(3) . . ?
N4 C28 H28 116.8 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.4 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30B 111.9 . . ?
N4 C30 H30C 110.1 . . ?
N4 C30 H30D 106.4 . . ?
H30B C30 H30C 109.4 . . ?
H30B C30 H30D 109.5 . . ?
H30C C30 H30D 109.4 . . ?
H32A O32 H32B 105.4 . 4_655 ?
H32A O32 H32B 105.4 . . ?
H32B O32 H32B 76.6 . 4_655 ?
O13 C52 H52 112.8 . . ?
O13 C52 N2 134(3) . . ?
N2 C52 H52 112.8 . . ?
C52 O13 Zn4 148.9(19) . . ?
C52 N2 C53 116(2) . 4_755 ?
C52 N2 C53 116(2) . . ?
C52 N2 C54 131(2) . . ?
C53 N2 C53 22(2) 4_755 . ?
C54 N2 C53 112.1(19) . 4_755 ?
C54 N2 C53 112.1(19) . . ?
N2 C53 H53A 131.4(15) . 4_755 ?
N2 C53 H53A 108.5 . . ?
N2 C53 H53B 106.4 . . ?
N2 C53 H53C 113.4 . . ?
H53A C53 H53A 54.8 . 4_755 ?
H53A C53 H53B 109.4 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53A 55.9 . 4_755 ?
H53B C53 H53C 109.5 . . ?
H53C C53 H53A 115.2 . 4_755 ?
N2 C54 H54A 109.5 . . ?
N2 C54 H54B 109.5 . . ?
N2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C39 O22A Zn6A 119.8(11) . 1_556 ?
H39A O39 H39B 76.8 . 4_755 ?
H39A O39 H39B 109.9 . . ?
H39A O39 H39C 137.2 . . ?
H39A O39 H39C 31.6 . 4_755 ?
H39B O39 H39B 35.3 . 4_755 ?
H39B O39 H39C 104.5 4_755 4_755 ?
H39B O39 H39C 104.5 . . ?
H39B O39 H39C 139.6 . 4_755 ?
H39C O39 H39B 139.6 . 4_755 ?
H39C O39 H39C 115.0 . 4_755 ?

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
Zn7 O31 C49 N01J 180.000(2) . . . . ?
Zn7 O23 C39 O22 32.9(17) 1_556 . . . ?
Zn7 O23 C39 C36 -132.6(8) 1_556 . . . ?
Zn7 O23 C39 O22A 77.3(17) 1_556 . . . ?
Zn7 O28 C47 O29 -36.6(18) 2_665 . . . ?
Zn7 O28 C47 C43 142.5(8) 2_665 . . . ?
Zn1 O17 C20 O16 -46.3(15) 8_645 . . . ?
Zn1 O17 C20 C18 133.7(7) 8_645 . . . ?
Zn1 O5 C1 O4 -41.7(19) . . . . ?
Zn1 O5 C1 C2 136.3(8) . . . . ?
Zn1 O25 C40 O24 -36.5(14) 8_645 . . . ?
Zn1 O25 C40 C41 139.8(7) 8_645 . . . ?
Zn1 O20 C38 O21 25.3(17) 3_565 . . . ?
Zn1 O20 C38 C34 -149.8(7) 3_565 . . . ?
Zn1 O1 C10 N1 -155.9(16) . . . . ?
Zn4 O12 C13 O11 -38.6(13) . . . . ?
Zn4 O12 C13 C14 140.0(6) . . . . ?
Zn4 O9 C8 O8 -40.4(16) . . . . ?
Zn4 O9 C8 C6 139.3(8) . . . . ?
Zn5 O19 C31 O18 -6.4(13) . . . . ?
Zn5 O19 C31 C32 171.8(7) . . . . ?
Zn5 O24 C40 O25 9.5(13) . . . . ?
Zn5 O24 C40 C41 -166.7(6) . . . . ?
Zn5 O16 C20 O17 2.2(13) . . . . ?
Zn5 O16 C20 C18 -177.7(6) . . . . ?
Zn3 O7 C9 O6 0.2(13) 3_564 . . . ?
Zn3 O7 C9 C4 -178.5(7) 3_564 . . . ?
Zn3 O8 C8 O9 -6.9(13) . . . . ?
Zn3 O8 C8 C6 173.4(6) . . . . ?
Zn3 O11 C13 O12 10.1(14) . . . . ?
Zn3 O11 C13 C14 -168.5(6) . . . . ?
Zn2 O14 C21 C16 176.4(9) 3_564 . . . ?
Zn2 O14 C21 O15 -2.3(14) 3_564 . . . ?
Zn2 O4 C1 O5 -11.4(18) . . . . ?
Zn2 O4 C1 C2 170.6(8) . . . . ?
Zn2 O15 C21 O14 2.0(13) 3_564 . . . ?
Zn2 O15 C21 C16 -176.6(11) 3_564 . . . ?
Zn8 O37 C24 N3 175.0(15) . . . . ?
Zn8 O33 C25 N5 177.3(17) . . . . ?
Zn8 O35 C28 N4 -171(2) . . . . ?
Zn6 O29 C47 O28 -7.6(17) 3_565 . . . ?
Zn6 O29 C47 C43 173.3(7) 3_565 . . . ?
Zn6 O22 C39 O23 -10.7(19) 1_556 . . . ?
Zn6 O22 C39 C36 155.2(9) 1_556 . . . ?
Zn6A Zn6A O26 C48 -83.4(9) 4_655 . . . ?
Zn6A O26 C48 C45 169.9(8) . . . . ?
Zn6A O26 C48 O27 -27.3(15) . . . . ?
O30 Zn6A O26 C48 -18.9(11) . . . . ?
Zn2A O21 C38 O20 36.8(15) 3_565 . . . ?
Zn2A O21 C38 C34 -148.2(8) 3_565 . . . ?
Zn2A O4 C1 O5 47.5(16) . . . . ?
Zn2A O4 C1 C2 -130.5(9) . . . . ?
Zn2A O15 C21 O14 -36.7(17) 3_564 . . . ?
Zn2A O15 C21 C16 144.7(9) 3_564 . . . ?
O7 C9 C4 C3 -159.0(9) . . . . ?
O7 C9 C4 C5 19.0(14) . . . . ?
O12 C13 C14 C19 163.6(8) . . . . ?
O12 C13 C14 C15 -16.9(12) . . . . ?
O19 C31 C32 C37 156.3(9) . . . . ?
O19 C31 C32 C33 -24.1(14) . . . . ?
O11 C13 C14 C19 -17.7(12) . . . . ?
O11 C13 C14 C15 161.8(8) . . . . ?
O23 C39 O22A Zn6A -20(2) . . . 1_556 ?
O6 C9 C4 C3 22.2(15) . . . . ?
O6 C9 C4 C5 -159.8(9) . . . . ?
O26 C48 O27 Zn6 9.7(16) . . . . ?
C37 C36 C39 O23 22.6(16) . . . . ?
C37 C36 C39 O22 -144.5(11) . . . . ?
C37 C36 C39 O22A 172.8(14) . . . . ?
C33 C34 C38 O20 10.3(15) . . . . ?
C33 C34 C38 O21 -165.2(11) . . . . ?
C33 C34 C35 C36 -2.2(15) . . . . ?
C3 C4 C5 C6 1.7(14) . . . . ?
C3 C2 C7 C6 -0.7(14) . . . . ?
C3 C2 C1 O5 -0.6(16) . . . . ?
C3 C2 C1 O4 177.5(10) . . . . ?
C19 C18 C17 C16 1.8(14) . . . . ?
C19 C18 C20 O17 171.9(9) . . . . ?
C19 C18 C20 O16 -8.1(13) . . . . ?
C9 C4 C5 C6 -176.3(9) . . . . ?
C15 C16 C21 O14 5.3(17) . . . . ?
C15 C16 C21 O15 -176.1(12) . . . . ?
O18 C31 C32 C37 -25.4(15) . . . . ?
O18 C31 C32 C33 154.2(10) . . . . ?
C45 C44 C43 C42 -0.4(14) . . . . ?
C45 C44 C43 C47 -176.0(9) . . . . ?
C45 C48 O27 Zn6 172.4(8) . . . . ?
C46 C41 C40 O25 -18.6(12) . . . . ?
C46 C41 C40 O24 158.0(9) . . . . ?
C46 C41 C42 C43 -3.6(14) . . . . ?
C46 C45 C44 C43 -0.1(14) . . . . ?
C46 C45 C48 O26 16.5(17) . . . . ?
C46 C45 C48 O27 -146.1(11) . . . . ?
C18 C19 C14 C15 1.5(13) . . . . ?
C18 C19 C14 C13 -179.0(8) . . . . ?
C18 C17 C16 C15 0.6(15) . . . . ?
C18 C17 C16 C21 -178.7(9) . . . . ?
C17 C18 C20 O17 -6.3(13) . . . . ?
C17 C18 C20 O16 173.7(9) . . . . ?
C17 C16 C21 O14 -175.5(11) . . . . ?
C17 C16 C21 O15 3.2(18) . . . . ?
C44 C45 C46 C41 -1.2(13) . . . . ?
C44 C45 C48 O26 -166.2(10) . . . . ?
C44 C45 C48 O27 31.2(16) . . . . ?
C44 C43 C42 C41 2.3(14) . . . . ?
C44 C43 C47 O28 -9.3(15) . . . . ?
C44 C43 C47 O29 169.8(10) . . . . ?
C14 C19 C18 C17 -2.9(13) . . . . ?
C14 C19 C18 C20 178.9(8) . . . . ?
C14 C15 C16 C17 -2.0(14) . . . . ?
C14 C15 C16 C21 177.3(9) . . . . ?
C32 C37 C36 C35 -5.0(15) . . . . ?
C32 C37 C36 C39 174.9(9) . . . . ?
C32 C33 C34 C38 176.0(9) . . . . ?
C32 C33 C34 C35 -0.2(14) . . . . ?
O29 Zn6 O30 Zn7 63.8(4) 3_564 . . . ?
O29 Zn6 O30 Zn6 -81.0(6) 3_564 . . 4_655 ?
C4 C3 C2 C7 1.9(14) . . . . ?
C4 C3 C2 C1 -177.6(9) . . . . ?
C4 C5 C6 C8 179.6(8) . . . . ?
C4 C5 C6 C7 -0.5(14) . . . . ?
C5 C6 C8 O8 -178.9(9) . . . . ?
C5 C6 C8 O9 1.4(13) . . . . ?
C5 C6 C7 C2 0.0(14) . . . . ?
C16 C15 C14 C19 0.9(13) . . . . ?
C16 C15 C14 C13 -178.6(8) . . . . ?
C40 C41 C46 C45 -175.7(8) . . . . ?
C40 C41 C42 C43 175.1(8) . . . . ?
C48 C45 C46 C41 176.1(9) . . . . ?
C48 C45 C44 C43 -177.4(10) . . . . ?
C34 C33 C32 C37 0.0(14) . . . . ?
C34 C33 C32 C31 -179.5(9) . . . . ?
C34 C35 C36 C37 4.8(16) . . . . ?
C34 C35 C36 C39 -175.1(10) . . . . ?
C2 C3 C4 C9 175.7(9) . . . . ?
C2 C3 C4 C5 -2.4(14) . . . . ?
C8 C6 C7 C2 179.9(9) . . . . ?
C7 C6 C8 O8 1.1(14) . . . . ?
C7 C6 C8 O9 -178.6(9) . . . . ?
C7 C2 C1 O5 179.9(10) . . . . ?
C7 C2 C1 O4 -1.9(17) . . . . ?
C38 C34 C35 C36 -178.5(10) . . . . ?
O27 Zn6 O30 Zn7 175.6(4) . . . . ?
O27 Zn6 O30 Zn6 30.8(8) . . . 4_655 ?
C42 C41 C46 C45 3.0(14) . . . . ?
C42 C41 C40 O25 162.7(8) . . . . ?
C42 C41 C40 O24 -20.7(13) . . . . ?
C42 C43 C47 O28 175.2(10) . . . . ?
C42 C43 C47 O29 -5.7(15) . . . . ?
C20 C18 C17 C16 -179.9(9) . . . . ?
C35 C34 C38 O20 -173.5(10) . . . . ?
C35 C34 C38 O21 11.0(16) . . . . ?
C35 C36 C39 O23 -157.6(10) . . . . ?
C35 C36 C39 O22 35.3(16) . . . . ?
C35 C36 C39 O22A -7.4(19) . . . . ?
C1 C2 C7 C6 178.8(10) . . . . ?
O22 Zn6 O30 Zn7 -51.0(6) 1_554 . . . ?
O22 Zn6 O30 Zn6 164.2(7) 1_554 . . 4_655 ?
C36 C37 C32 C33 2.6(15) . . . . ?
C36 C37 C32 C31 -177.8(9) . . . . ?
C36 C39 O22A Zn6A -170.3(11) . . . 1_556 ?
C47 C43 C42 C41 177.8(9) . . . . ?
C50 N01J C49 O31 0.000(2) . . . . ?
C51 N01J C49 O31 180.000(2) . . . . ?
C12 N1 C10 O1 -157(2) . . . . ?
C11 N1 C10 O1 -3(4) . . . . ?
C27 N5 C25 O33 -2(4) . . . . ?
C26 N5 C25 O33 178(2) . . . . ?
C22 N3 C24 O37 175(2) . . . . ?
C23 N3 C24 O37 2(3) . . . . ?
C29 N4 C28 O35 -5(5) . . . . ?
C30 N4 C28 O35 175(3) . . . . ?
O32 Zn6A O26 C48 -147.6(9) . . . . ?
O13 C52 N2 C53 167.6(13) . . . . ?
O13 C52 N2 C53 -167.6(13) . . . 4_755 ?
O13 C52 N2 C54 0.000(10) . . . . ?
N2 C52 O13 Zn4 180.000(6) . . . . ?
O22A Zn6A O26 C48 105.6(11) 1_554 . . . ?

_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.942(18)
2 0.058(18)

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2133587'
loop_
_audit_author_name
_audit_author_address
'jun zhao'
;Southwest University of Science and Technology
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_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         'C84 H63 N4 O62 Zn12, 2(C9 H27 Co N3 O6)'
_chemical_formula_sum            'C102 H117 Co2 N10 O74 Zn12'
_chemical_formula_weight         3569.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   29.4994(10)
_cell_length_b                   28.8734(9)
_cell_length_c                   17.7149(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15088.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9536
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1059 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7676.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7220
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69616
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                14348
_reflns_number_total             17235
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.093(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         17235
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0798P)²+19.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1393
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.907(16)
 0.093(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 O32-C37
 1.28 with sigma of 0.002
 N2-C48 \\sim N2-C47
 with sigma of 0.02
 Zn7-H30A \\sim Zn7-H30B
 with sigma of 0.02
 O11A-C10 \\sim O11-C10
 with sigma of 0.02
 O6A-C9 \\sim O6-C9
 with sigma of 0.02
 Co1-H35A \\sim Co1-H35B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N1 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
O32 \\sim N5 \\sim C37 \\sim C38 \\sim C39: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
O32A \\sim N5A \\sim C37A \\sim C38A \\sim C39A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
O38 \\sim N2 \\sim C46 \\sim C47 \\sim C48: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
O7: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
O34 \\sim N3 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
Uanis(O32A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O11A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6A) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O11A) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O32A)=Sof(N5A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(O32)=Sof(N5)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
 Sof(O6A)=Sof(O11)=1-FVAR(2)
 Sof(O6)=Sof(O11A)=FVAR(2)
 Sof(Zn1A)=1-FVAR(3)
 Sof(Zn1)=FVAR(3)
 Fixed Sof: H50A(0.5) H50B(0.5) H50C(0.5) C51(0.5) H51A(0.5) H51B(0.5)
 H51C(0.5) H53A(0.5) H53B(0.5) H53C(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
6.a Riding coordinates:
 O00G(H00G), O8(H8), O30(H30A,H30B), C53(H53A,H53B,H53C)
6.b Free rotating group:
 O35(H35A,H35B)
6.c Rotating group:
 O31(H31A,H31B), O36(H36A,H36B), O37(H37B,H37C)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C15(H15), C17(H17), C21(H21), C23(H23),
 C25(H25), C30(H30), C32(H32), C34(H34), C37(H37), C37A(H37A), C49(H49),
 C52(H52), C40(H40), C43(H43), C46(H46)
6.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F), C39(H39A,H39B,H39C), C39A(H39D,
 H39E,H39F), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C54(H54A,H54B,H54C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.03574(6) 0.36530(6) 0.24932(10) 0.0170(5) Uani 0.441(3) 1 d . . P A 1
Zn1A Zn 0.05720(5) 0.42653(5) 0.27778(8) 0.0194(4) Uani 0.559(3) 1 d . . P A 2
Zn2 Zn 0.000000 0.40111(4) 0.42549(7) 0.0198(3) Uani 1 2 d S T P A .
Zn3 Zn 0.18413(3) 0.32147(3) 0.77242(5) 0.01806(17) Uani 1 1 d . . . . .
Zn4 Zn 0.500000 0.41702(4) 0.90346(7) 0.0227(3) Uani 1 2 d S T P . .
Zn5 Zn 0.43794(3) 0.43986(3) 0.75771(5) 0.0249(2) Uani 1 1 d . . . . .
Zn6 Zn 0.33706(3) 0.24320(3) 0.41574(5) 0.01902(18) Uani 1 1 d . . . . .
Zn7 Zn 0.37507(4) 0.27672(4) 0.24156(5) 0.0316(2) Uani 1 1 d D . . . .
O00G O 0.32875(18) 0.24351(17) 0.2979(3) 0.0174(10) Uani 1 1 d . . . . .
H00G H 0.328569 0.210733 0.283537 0.026 Uiso 1 1 d R U . . .
O1 O 0.0475(3) 0.5457(2) -0.0576(4) 0.0396(16) Uani 1 1 d . . . . .
O2 O 0.0652(3) 0.5166(2) -0.1693(4) 0.056(2) Uani 1 1 d . . . . .
O3 O 0.1430(2) 0.3632(2) -0.1748(3) 0.0298(13) Uani 1 1 d . . . . .
O4 O 0.11704(19) 0.31083(18) -0.0932(4) 0.0313(14) Uani 1 1 d . . . . .
O5 O 0.0542(3) 0.3703(2) 0.1512(4) 0.055(2) Uani 1 1 d . . . . .
O6 O 0.0648(6) 0.4433(4) 0.1721(5) 0.030(4) Uani 0.57(3) 1 d D U P B 1
O6A O 0.0371(8) 0.4424(6) 0.1571(10) 0.040(5) Uani 0.43(3) 1 d D U P A 2
O7 O 0.0166(3) 0.2970(3) 0.2571(5) 0.083(4) Uani 1 1 d . . . . .
O8 O 0.000000 0.4109(3) 0.3090(4) 0.0246(17) Uani 1 2 d S T P . .
H8 H 0.000000 0.442956 0.290952 0.037 Uiso 1 2 d R U P A .
O9 O 0.000000 0.3879(3) 0.5393(4) 0.034(2) Uani 1 2 d S T P . .
O10 O 0.05298(18) 0.35395(19) 0.4138(3) 0.0258(12) Uani 1 1 d . . . . .
O11 O 0.0910(5) 0.3540(7) 0.3087(7) 0.026(4) Uani 0.43(3) 1 d D U P A 1
O11A O 0.1001(4) 0.3791(6) 0.3191(6) 0.027(4) Uani 0.57(3) 1 d D U P A 2
O12 O 0.2489(2) 0.2884(3) 0.3221(3) 0.0426(17) Uani 1 1 d . . . . .
O13 O 0.28551(18) 0.2916(2) 0.4298(3) 0.0300(13) Uani 1 1 d . . . . .
O14 O 0.1270(3) 0.3169(4) 0.6599(4) 0.073(3) Uani 1 1 d . . . . .
O15 O 0.1994(2) 0.3317(2) 0.6661(3) 0.0304(13) Uani 1 1 d . . . . .
O16 O 0.24409(19) 0.3322(2) 0.8201(3) 0.0241(12) Uani 1 1 d . . . . .
O17 O 0.21576(18) 0.3065(2) 0.9294(3) 0.0273(12) Uani 1 1 d . . . . .
O18 O 0.3193(3) 0.2886(3) 1.1496(4) 0.054(2) Uani 1 1 d . . . . .
O19 O 0.3899(3) 0.3033(3) 1.1371(4) 0.051(2) Uani 1 1 d . . . . .
O20 O 0.44799(18) 0.36957(18) 0.9006(3) 0.0268(13) Uani 1 1 d . . . . .
O21 O 0.3983(2) 0.3981(2) 0.8159(3) 0.0315(14) Uani 1 1 d . . . . .
O22 O 0.500000 0.4168(4) 1.0210(5) 0.049(3) Uani 1 2 d S T P . .
O23 O 0.500000 0.4188(2) 0.7825(4) 0.0207(15) Uani 1 2 d S T P . .
O24 O 0.4319(2) 0.4473(2) 0.6495(3) 0.0316(14) Uani 1 1 d . . . . .
O25 O 0.4384(2) 0.3713(2) 0.6496(3) 0.0376(15) Uani 1 1 d . . . . .
O26 O 0.4516(2) 0.53078(19) 0.4121(3) 0.0315(13) Uani 1 1 d . . . . .
O27 O 0.4321(2) 0.49744(19) 0.3026(3) 0.0265(12) Uani 1 1 d . . . . .
O28 O 0.38787(19) 0.29255(18) 0.4117(3) 0.0256(12) Uani 1 1 d . . . . .
O29 O 0.3871(3) 0.3326(2) 0.3031(4) 0.0447(18) Uani 1 1 d . . . . .
O30 O 0.3160(3) 0.3033(3) 0.2673(5) 0.063(2) Uani 1 1 d . . . . .
H30A H 0.318947 0.327710 0.293624 0.095 Uiso 1 1 d DR U . . .
H30B H 0.296467 0.287250 0.290934 0.095 Uiso 1 1 d DR U . . .
O31 O 0.4311(3) 0.2388(3) 0.2542(7) 0.083(3) Uani 1 1 d . . . . .
H31A H 0.439364 0.223285 0.292869 0.125 Uiso 1 1 d R U . . .
H31B H 0.452265 0.234448 0.222014 0.125 Uiso 1 1 d R U . . .
O32 O 0.3505(4) 0.2372(4) 0.5283(5) 0.030(3) Uani 0.609(13) 1 d D U P C 1
O32A O 0.3353(6) 0.2523(7) 0.5391(12) 0.028(4) Uani 0.391(13) 1 d . U P C 2
N1 N 0.000000 0.4129(4) 0.6628(7) 0.045(2) Uani 1 2 d S TU P . .
N5 N 0.3483(5) 0.2686(6) 0.6436(8) 0.045(3) Uani 0.609(13) 1 d . U P C 1
N5A N 0.3201(7) 0.3053(8) 0.6288(11) 0.035(4) Uani 0.391(13) 1 d . U P C 2
N6 N 0.500000 0.3962(5) 1.1411(6) 0.046(3) Uani 1 2 d S T P . .
C1 C 0.0616(3) 0.5133(3) -0.0993(5) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.0712(3) 0.4678(3) -0.0633(4) 0.0243(16) Uani 1 1 d . . . . .
C3 C 0.0902(3) 0.4323(3) -0.1049(4) 0.0260(17) Uani 1 1 d . . . . .
H3 H 0.098017 0.437521 -0.154997 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0979(3) 0.3888(3) -0.0735(5) 0.0247(16) Uani 1 1 d . . . . .
C5 C 0.0864(3) 0.3813(3) 0.0012(4) 0.0225(16) Uani 1 1 d . . . . .
H5 H 0.090607 0.352163 0.022455 0.027 Uiso 1 1 calc R U . . .
C6 C 0.0685(3) 0.4170(3) 0.0449(4) 0.0236(16) Uani 1 1 d . . . . .
C7 C 0.0611(3) 0.4600(3) 0.0113(5) 0.0258(17) Uani 1 1 d . . . . .
H7 H 0.049096 0.483908 0.040148 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1210(3) 0.3508(3) -0.1175(5) 0.0238(16) Uani 1 1 d . . . . .
C9 C 0.0577(3) 0.4096(3) 0.1254(5) 0.0281(18) Uani 1 1 d D . . . .
C10 C 0.0903(3) 0.3554(4) 0.3823(4) 0.034(2) Uani 1 1 d D . . . .
C11 C 0.1307(3) 0.3383(3) 0.4245(4) 0.0231(15) Uani 1 1 d . . . . .
C12 C 0.1705(3) 0.3253(3) 0.3889(5) 0.0310(19) Uani 1 1 d . . . . .
H12 H 0.171838 0.325060 0.336493 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2080(3) 0.3128(3) 0.4298(4) 0.0225(16) Uani 1 1 d . . . . .
C14 C 0.2510(3) 0.2965(3) 0.3901(4) 0.0245(16) Uani 1 1 d . . . . .
C15 C 0.2067(3) 0.3138(3) 0.5081(4) 0.0255(17) Uani 1 1 d . . . . .
H15 H 0.232418 0.306459 0.536022 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1667(3) 0.3260(3) 0.5447(4) 0.0211(15) Uani 1 1 d . . . . .
C17 C 0.1277(3) 0.3363(3) 0.5024(4) 0.0246(16) Uani 1 1 d . . . . .
H17 H 0.100255 0.341841 0.526468 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1633(3) 0.3239(3) 0.6290(5) 0.0296(18) Uani 1 1 d . . . . .
C19 C 0.2478(3) 0.3226(3) 0.8891(4) 0.0235(16) Uani 1 1 d . . . . .
C20 C 0.2930(3) 0.3281(3) 0.9242(4) 0.0214(15) Uani 1 1 d . . . . .
C21 C 0.3286(2) 0.3491(3) 0.8843(4) 0.0186(14) Uani 1 1 d . . . . .
H21 H 0.323670 0.360252 0.835716 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3701(2) 0.3532(3) 0.9165(4) 0.0211(15) Uani 1 1 d . . . . .
C23 C 0.3779(3) 0.3374(3) 0.9912(4) 0.0235(16) Uani 1 1 d . . . . .
H23 H 0.406526 0.340392 1.012711 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3433(3) 0.3177(3) 1.0317(4) 0.0233(16) Uani 1 1 d . . . . .
C25 C 0.3005(3) 0.3137(3) 0.9990(4) 0.0231(16) Uani 1 1 d . . . . .
H25 H 0.276638 0.301311 1.026821 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3516(4) 0.3028(4) 1.1103(5) 0.040(2) Uani 1 1 d . . . . .
C27 C 0.4089(3) 0.3756(3) 0.8740(5) 0.0232(16) Uani 1 1 d . . . . .
C28 C 0.4341(3) 0.4077(3) 0.6158(4) 0.0228(16) Uani 1 1 d . . . . .
C29 C 0.4301(3) 0.4096(3) 0.5316(4) 0.0232(16) Uani 1 1 d . . . . .
C30 C 0.4379(3) 0.4500(3) 0.4916(4) 0.0202(15) Uani 1 1 d . . . . .
H30 H 0.447274 0.476592 0.516830 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4318(2) 0.4511(2) 0.4143(4) 0.0215(15) Uani 1 1 d . . . . .
C32 C 0.4179(3) 0.4127(3) 0.3763(4) 0.0228(16) Uani 1 1 d . . . . .
H32 H 0.413075 0.414034 0.324418 0.027 Uiso 1 1 calc R U . . .
C33 C 0.4107(3) 0.3703(3) 0.4159(4) 0.0234(15) Uani 1 1 d . . . . .
C34 C 0.4171(3) 0.3689(3) 0.4918(4) 0.0250(17) Uani 1 1 d . . . . .
H34 H 0.412890 0.341226 0.517891 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4395(3) 0.4962(3) 0.3729(5) 0.0246(16) Uani 1 1 d . . . . .
C36 C 0.3945(3) 0.3288(3) 0.3729(4) 0.0272(17) Uani 1 1 d . . . . .
C37 C 0.3303(5) 0.2578(6) 0.5826(8) 0.036(3) Uani 0.609(13) 1 d D U P C 1
H37 H 0.299871 0.265386 0.575916 0.043 Uiso 0.609(13) 1 calc R U P C 1
C37A C 0.3364(8) 0.2929(9) 0.5610(12) 0.032(4) Uani 0.391(13) 1 d . U P C 2
H37A H 0.348746 0.315441 0.529727 0.039 Uiso 0.391(13) 1 calc R U P C 2
C38 C 0.3904(7) 0.2518(7) 0.6694(11) 0.056(5) Uani 0.609(13) 1 d . U P C 1
H38A H 0.394741 0.220683 0.651584 0.085 Uiso 0.609(13) 1 calc R U P C 1
H38B H 0.390793 0.251959 0.723622 0.085 Uiso 0.609(13) 1 calc R U P C 1
H38C H 0.414285 0.271170 0.650679 0.085 Uiso 0.609(13) 1 calc R U P C 1
C38A C 0.3005(10) 0.2725(11) 0.6785(16) 0.046(6) Uani 0.391(13) 1 d . U P C 2
H38D H 0.323749 0.259010 0.709344 0.069 Uiso 0.391(13) 1 calc R U P C 2
H38E H 0.285809 0.248699 0.649699 0.069 Uiso 0.391(13) 1 calc R U P C 2
H38F H 0.278627 0.287689 0.710112 0.069 Uiso 0.391(13) 1 calc R U P C 2
C39 C 0.3204(9) 0.2922(10) 0.6998(12) 0.070(5) Uani 0.609(13) 1 d . U P C 1
H39A H 0.302759 0.315865 0.675506 0.104 Uiso 0.609(13) 1 calc R U P C 1
H39B H 0.339588 0.306067 0.737272 0.104 Uiso 0.609(13) 1 calc R U P C 1
H39C H 0.300506 0.270273 0.723413 0.104 Uiso 0.609(13) 1 calc R U P C 1
C39A C 0.3176(9) 0.3515(10) 0.6508(15) 0.046(6) Uani 0.391(13) 1 d . U P C 2
H39D H 0.347389 0.364941 0.650151 0.070 Uiso 0.391(13) 1 calc R U P C 2
H39E H 0.305348 0.353423 0.700922 0.070 Uiso 0.391(13) 1 calc R U P C 2
H39F H 0.298326 0.368150 0.616551 0.070 Uiso 0.391(13) 1 calc R U P C 2
C49 C 0.000000 0.4185(4) 0.5878(7) 0.035(2) Uani 1 2 d S TU P A .
H49 H 0.000000 0.448850 0.570323 0.042 Uiso 1 2 calc R U P . .
C50 C 0.000000 0.4517(5) 0.7107(8) 0.053(4) Uani 1 2 d S TU P A .
H50A H 0.030545 0.458749 0.725399 0.080 Uiso 0.5 1 calc R U P D -1
H50B H -0.017778 0.445112 0.754758 0.080 Uiso 0.5 1 calc R U P D -1
H50C H -0.012767 0.477738 0.684517 0.080 Uiso 0.5 1 calc R U P D -1
C51 C 0.0166(7) 0.3705(6) 0.6919(9) 0.045(5) Uani 0.5 1 d . U P A .
H51A H -0.005748 0.346681 0.684715 0.067 Uiso 0.5 1 calc R U P . .
H51B H 0.022776 0.373855 0.744828 0.067 Uiso 0.5 1 calc R U P . .
H51C H 0.043946 0.362099 0.665953 0.067 Uiso 0.5 1 calc R U P . .
C52 C 0.500000 0.3874(5) 1.0684(7) 0.037(3) Uani 1 2 d S T P . .
H52 H 0.500000 0.356636 1.053004 0.044 Uiso 1 2 calc R U P . .
C53 C 0.500000 0.3559(8) 1.1944(13) 0.087(7) Uani 1 2 d S T P . .
H53A H 0.470450 0.352591 1.216497 0.130 Uiso 0.5 1 d R U P E -1
H53B H 0.521930 0.361051 1.233597 0.130 Uiso 0.5 1 d R U P E -1
H53C H 0.507620 0.328221 1.167267 0.130 Uiso 0.5 1 d R U P E -1
C54 C 0.500000 0.4411(7) 1.1773(10) 0.062(5) Uani 1 2 d S T P . .
H54A H 0.494529 0.464743 1.140259 0.093 Uiso 0.5 1 calc R U P F -1
H54B H 0.528881 0.446377 1.200781 0.093 Uiso 0.5 1 calc R U P F -1
H54C H 0.476590 0.442085 1.214925 0.093 Uiso 0.5 1 calc R U P F -1
Co1 Co 0.21389(5) 0.38600(5) 0.15808(8) 0.0436(3) Uani 1 1 d D . . . .
O33 O 0.2187(3) 0.4058(4) 0.2710(6) 0.076(3) Uani 1 1 d . . . . .
O34 O 0.2814(3) 0.4052(3) 0.1431(6) 0.070(2) Uani 1 1 d . U . . .
O35 O 0.1505(3) 0.3631(4) 0.1917(5) 0.071(3) Uani 1 1 d G . . . .
H35A H 0.139626 0.383211 0.221641 0.106 Uiso 1 1 d DG U . . .
H35B H 0.154154 0.339111 0.218838 0.106 Uiso 1 1 d DG U . . .
O36 O 0.2001(3) 0.3726(3) 0.0471(4) 0.055(2) Uani 1 1 d . . . . .
H36A H 0.216715 0.350338 0.031400 0.082 Uiso 1 1 d R U . . .
H36B H 0.208117 0.395767 0.020133 0.082 Uiso 1 1 d R U . . .
O37 O 0.2374(3) 0.3202(3) 0.1784(4) 0.056(2) Uani 1 1 d . . . . .
H37B H 0.233229 0.301387 0.138616 0.084 Uiso 1 1 d R U . . .
H37C H 0.267740 0.319037 0.183833 0.084 Uiso 1 1 d R U . . .
O38 O 0.1921(4) 0.4506(3) 0.1307(6) 0.078(3) Uani 1 1 d . U . . .
N2 N 0.1481(5) 0.5141(5) 0.1396(8) 0.092(3) Uani 1 1 d D U . . .
N3 N 0.3436(4) 0.4383(5) 0.0974(9) 0.088(3) Uani 1 1 d . U . . .
N4 N 0.2562(4) 0.4148(4) 0.3824(6) 0.068(3) Uani 1 1 d . . . . .
C40 C 0.2525(5) 0.4021(5) 0.3117(8) 0.067(4) Uani 1 1 d . . . . .
H40 H 0.278087 0.388847 0.289735 0.080 Uiso 1 1 calc R U . . .
C41 C 0.2193(5) 0.4349(5) 0.4175(10) 0.082(4) Uani 1 1 d . . . . .
H41A H 0.225717 0.466883 0.427496 0.123 Uiso 1 1 calc R U . . .
H41B H 0.213333 0.419101 0.464111 0.123 Uiso 1 1 calc R U . . .
H41C H 0.193309 0.432587 0.385140 0.123 Uiso 1 1 calc R U . . .
C42 C 0.2942(7) 0.4109(7) 0.4274(13) 0.133(9) Uani 1 1 d . . . . .
H42A H 0.293952 0.435013 0.464783 0.200 Uiso 1 1 calc R U . . .
H42B H 0.320913 0.413799 0.396812 0.200 Uiso 1 1 calc R U . . .
H42C H 0.294193 0.381289 0.451982 0.200 Uiso 1 1 calc R U . . .
C43 C 0.3004(5) 0.4246(6) 0.0951(10) 0.078(3) Uani 1 1 d . U . . .
H43 H 0.284139 0.431056 0.051335 0.094 Uiso 1 1 calc R U . . .
C44 C 0.3646(6) 0.4609(6) 0.0346(12) 0.110(5) Uani 1 1 d . U . . .
H44A H 0.367811 0.493341 0.045379 0.165 Uiso 1 1 calc R U . . .
H44B H 0.346103 0.457022 -0.009579 0.165 Uiso 1 1 calc R U . . .
H44C H 0.393937 0.447614 0.025791 0.165 Uiso 1 1 calc R U . . .
C45 C 0.3734(6) 0.4239(7) 0.1664(12) 0.110(5) Uani 1 1 d . U . . .
H45A H 0.389876 0.396225 0.154407 0.164 Uiso 1 1 calc R U . . .
H45B H 0.354279 0.418390 0.209293 0.164 Uiso 1 1 calc R U . . .
H45C H 0.394345 0.448384 0.177829 0.164 Uiso 1 1 calc R U . . .
C46 C 0.1640(6) 0.4748(5) 0.1618(10) 0.085(3) Uani 1 1 d . U . . .
H46 H 0.152549 0.463621 0.207175 0.102 Uiso 1 1 calc R U . . .
C47 C 0.1126(7) 0.5400(6) 0.1780(11) 0.109(5) Uani 1 1 d D U . . .
H47A H 0.113284 0.571620 0.161519 0.163 Uiso 1 1 calc R U . . .
H47B H 0.117616 0.538697 0.231518 0.163 Uiso 1 1 calc R U . . .
H47C H 0.083656 0.526644 0.166347 0.163 Uiso 1 1 calc R U . . .
C48 C 0.1601(7) 0.5309(6) 0.0704(11) 0.110(5) Uani 1 1 d D U . . .
H48A H 0.133860 0.543538 0.045825 0.165 Uiso 1 1 calc R U . . .
H48B H 0.172341 0.506247 0.040282 0.165 Uiso 1 1 calc R U . . .
H48C H 0.182500 0.554689 0.076494 0.165 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
Zn1 Zn1 2.109(4) 4 ?
Zn1 O5 1.827(7) . ?
Zn1 O7 2.055(8) . ?
Zn1 O8 1.990(7) . ?
Zn1 O11 1.968(14) . ?
Zn1A O2 1.907(7) 3_565 ?
Zn1A O6A 2.27(2) . ?
Zn1A O8 1.832(3) . ?
Zn1A H8 1.7683 . ?
Zn1A O11A 2.005(11) . ?
Zn2 O1 2.099(6) 3_565 ?
Zn2 O1 2.099(6) 2_565 ?
Zn2 O8 2.083(7) . ?
Zn2 O9 2.053(8) . ?
Zn2 O10 2.083(5) 4 ?
Zn2 O10 2.083(5) . ?
Zn3 O00G 1.967(5) 6 ?
Zn3 H00G 1.022(5) 6 ?
Zn3 O3 1.949(5) 1_556 ?
Zn3 O15 1.959(6) . ?
Zn3 O16 1.985(5) . ?
Zn4 O20 2.058(5) 4_655 ?
Zn4 O20 2.058(5) . ?
Zn4 O22 2.082(10) . ?
Zn4 O23 2.144(8) . ?
Zn4 O26 2.082(5) 3_565 ?
Zn4 O26 2.082(5) 2_665 ?
Zn5 O21 1.971(6) . ?
Zn5 O23 1.978(3) . ?
Zn5 O24 1.938(6) . ?
Zn5 O27 1.985(6) 3_565 ?
Zn6 O00G 2.102(5) . ?
Zn6 O4 2.072(5) 6 ?
Zn6 O13 2.080(5) . ?
Zn6 O17 2.133(5) 6_554 ?
Zn6 O28 2.069(5) . ?
Zn6 O32 2.040(10) . ?
Zn6 O32A 2.20(2) . ?
Zn7 O00G 1.945(5) . ?
Zn7 O18 2.340(8) 1_554 ?
Zn7 O19 2.051(7) 1_554 ?
Zn7 O29 1.979(6) . ?
Zn7 O30 1.958(8) . ?
Zn7 O31 1.995(9) . ?
Zn7 C26 2.540(9) 1_554 ?
O00G H00G 0.9802 . ?
O1 C1 1.263(11) . ?
O2 C1 1.248(11) . ?
O3 C8 1.258(10) . ?
O4 C8 1.236(10) . ?
O5 C9 1.226(10) . ?
O6 C9 1.295(13) . ?
O6A C9 1.257(17) . ?
O7 O7 0.980(19) 4 ?
O8 H8 0.9800 . ?
O9 C49 1.231(15) . ?
O10 C10 1.234(10) . ?
O11 C10 1.305(14) . ?
O11A C10 1.343(13) . ?
O12 C14 1.229(10) . ?
O13 C14 1.245(10) . ?
O14 C18 1.218(11) . ?
O15 C18 1.272(10) . ?
O16 C19 1.258(9) . ?
O17 C19 1.272(9) . ?
O18 C26 1.247(13) . ?
O19 C26 1.225(12) . ?
O20 C27 1.258(10) . ?
O21 C27 1.255(10) . ?
O22 C52 1.195(16) . ?
O24 C28 1.290(9) . ?
O25 C28 1.218(10) . ?
O26 C35 1.267(10) . ?
O27 C35 1.265(10) . ?
O28 C36 1.266(10) . ?
O29 C36 1.260(10) . ?
O30 H30A 0.8503 . ?
O30 H30B 0.8499 . ?
O31 H31A 0.8547 . ?
O31 H31B 0.8544 . ?
O32 C37 1.279(3) . ?
O32A C37A 1.24(3) . ?
N1 C49 1.338(17) . ?
N1 C50 1.405(17) . ?
N1 C51 1.42(2) . ?
N1 C51 1.42(2) 4 ?
N5 C37 1.25(2) . ?
N5 C38 1.41(2) . ?
N5 C39 1.46(2) . ?
N5A C37A 1.34(3) . ?
N5A C38A 1.42(3) . ?
N5A C39A 1.39(4) . ?
N6 C52 1.311(17) . ?
N6 C53 1.50(2) . ?
N6 C54 1.45(2) . ?
C1 C2 1.487(11) . ?
C2 C3 1.381(11) . ?
C2 C7 1.375(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(11) . ?
C4 C5 1.384(11) . ?
C4 C8 1.508(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(10) . ?
C6 C7 1.392(11) . ?
C6 C9 1.476(11) . ?
C7 H7 0.9300 . ?
C10 C11 1.492(11) . ?
C11 C12 1.385(11) . ?
C11 C17 1.384(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(11) . ?
C13 C14 1.523(10) . ?
C13 C15 1.389(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(11) . ?
C16 C17 1.404(11) . ?
C16 C18 1.498(10) . ?
C17 H17 0.9300 . ?
C19 C20 1.482(10) . ?
C20 C21 1.403(10) . ?
C20 C25 1.405(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.356(10) . ?
C22 C23 1.419(11) . ?
C22 C27 1.515(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(11) . ?
C24 C25 1.395(11) . ?
C24 C26 1.478(11) . ?
C25 H25 0.9300 . ?
C28 C29 1.498(10) . ?
C29 C30 1.385(11) . ?
C29 C34 1.423(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(11) . ?
C31 C32 1.361(11) . ?
C31 C35 1.513(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.425(10) . ?
C33 C34 1.360(10) . ?
C33 C36 1.500(11) . ?
C34 H34 0.9300 . ?
C37 H37 0.9300 . ?
C37A H37A 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51A 0.77(7) 4 ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
Co1 O33 2.086(10) . ?
Co1 O34 2.083(9) . ?
Co1 O35 2.071(10) . ?
Co1 O36 2.044(7) . ?
Co1 O37 2.055(8) . ?
Co1 O38 2.033(10) . ?
O33 C40 1.236(16) . ?
O34 C43 1.163(17) . ?
O35 H35A 0.8502 . ?
O35 H35B 0.8497 . ?
O36 H36A 0.8562 . ?
O36 H36B 0.8558 . ?
O37 H37B 0.8981 . ?
O37 H37C 0.8997 . ?
O38 C46 1.216(17) . ?
N2 C46 1.288(19) . ?
N2 C47 1.454(17) . ?
N2 C48 1.365(18) . ?
N3 C43 1.335(18) . ?
N3 C44 1.43(2) . ?
N3 C45 1.56(2) . ?
N4 C40 1.311(17) . ?
N4 C41 1.380(18) . ?
N4 C42 1.380(19) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
O5 Zn1 Zn1 107.4(3) . 4 ?
O5 Zn1 O7 102.8(3) . . ?
O5 Zn1 O8 127.7(3) . . ?
O5 Zn1 O11 105.9(5) . . ?
O7 Zn1 Zn1 74.1(3) . 4 ?
O8 Zn1 Zn1 58.01(13) . 4 ?
O8 Zn1 O7 116.9(3) . . ?
O11 Zn1 Zn1 146.0(4) . 4 ?
O11 Zn1 O7 91.8(7) . . ?
O11 Zn1 O8 105.4(5) . . ?
O2 Zn1A O6A 108.8(5) 3_565 . ?
O2 Zn1A H8 79.8 3_565 . ?
O2 Zn1A O11A 109.3(6) 3_565 . ?
O6A Zn1A H8 79.7 . . ?
O8 Zn1A O2 100.3(4) . 3_565 ?
O8 Zn1A O6A 95.4(6) . . ?
O8 Zn1A H8 31.5 . . ?
O8 Zn1A O11A 107.6(4) . . ?
O11A Zn1A O6A 130.4(5) . . ?
O11A Zn1A H8 137.6 . . ?
O1 Zn2 O1 83.7(4) 3_565 2_565 ?
O8 Zn2 O1 92.4(2) . 2_565 ?
O8 Zn2 O1 92.4(2) . 3_565 ?
O8 Zn2 O10 89.4(2) . 4 ?
O8 Zn2 O10 89.4(2) . . ?
O9 Zn2 O1 89.8(2) . 3_565 ?
O9 Zn2 O1 89.8(2) . 2_565 ?
O9 Zn2 O8 177.1(3) . . ?
O9 Zn2 O10 88.6(2) . . ?
O9 Zn2 O10 88.6(2) . 4 ?
O10 Zn2 O1 173.0(3) 4 3_565 ?
O10 Zn2 O1 89.5(3) 4 2_565 ?
O10 Zn2 O1 89.5(3) . 3_565 ?
O10 Zn2 O1 173.0(3) . 2_565 ?
O10 Zn2 O10 97.2(3) 4 . ?
O00G Zn3 H00G 10.47(15) 6 6 ?
O00G Zn3 O16 102.9(2) 6 . ?
O3 Zn3 O00G 111.1(2) 1_556 6 ?
O3 Zn3 H00G 104.0(3) 1_556 6 ?
O3 Zn3 O15 120.7(3) 1_556 . ?
O3 Zn3 O16 104.7(2) 1_556 . ?
O15 Zn3 O00G 114.2(2) . 6 ?
O15 Zn3 H00G 114.0(3) . 6 ?
O15 Zn3 O16 100.4(2) . . ?
O16 Zn3 H00G 112.8(3) . 6 ?
O20 Zn4 O20 96.4(3) . 4_655 ?
O20 Zn4 O22 91.3(3) 4_655 . ?
O20 Zn4 O22 91.3(3) . . ?
O20 Zn4 O23 89.5(2) 4_655 . ?
O20 Zn4 O23 89.5(2) . . ?
O20 Zn4 O26 88.4(2) 4_655 2_665 ?
O20 Zn4 O26 174.5(2) . 2_665 ?
O20 Zn4 O26 88.4(2) . 3_565 ?
O20 Zn4 O26 174.5(2) 4_655 3_565 ?
O22 Zn4 O23 178.7(4) . . ?
O22 Zn4 O26 85.9(3) . 2_665 ?
O22 Zn4 O26 85.9(3) . 3_565 ?
O26 Zn4 O23 93.2(2) 3_565 . ?
O26 Zn4 O23 93.2(2) 2_665 . ?
O26 Zn4 O26 86.6(4) 2_665 3_565 ?
O21 Zn5 O23 104.1(3) . . ?
O21 Zn5 O27 107.3(2) . 3_565 ?
O23 Zn5 O27 105.8(3) . 3_565 ?
O24 Zn5 O21 122.0(3) . . ?
O24 Zn5 O23 109.8(3) . . ?
O24 Zn5 O27 106.7(2) . 3_565 ?
O00G Zn6 O17 91.8(2) . 6_554 ?
O00G Zn6 O32A 169.3(5) . . ?
O4 Zn6 O00G 90.2(2) 6 . ?
O4 Zn6 O13 173.1(2) 6 . ?
O4 Zn6 O17 88.8(2) 6 6_554 ?
O4 Zn6 O32A 100.4(6) 6 . ?
O13 Zn6 O00G 91.8(2) . . ?
O13 Zn6 O17 84.5(3) . 6_554 ?
O13 Zn6 O32A 77.5(6) . . ?
O17 Zn6 O32A 87.1(5) 6_554 . ?
O28 Zn6 O00G 92.7(2) . . ?
O28 Zn6 O4 92.4(2) . 6 ?
O28 Zn6 O13 94.1(2) . . ?
O28 Zn6 O17 175.4(2) . 6_554 ?
O28 Zn6 O32A 88.3(5) . . ?
O32 Zn6 O00G 173.5(4) . . ?
O32 Zn6 O4 83.4(4) . 6 ?
O32 Zn6 O13 94.7(4) . . ?
O32 Zn6 O17 88.5(4) . 6_554 ?
O32 Zn6 O28 87.2(4) . . ?
O00G Zn7 O18 86.3(2) . 1_554 ?
O00G Zn7 O19 142.9(3) . 1_554 ?
O00G Zn7 O29 104.2(3) . . ?
O00G Zn7 O30 56.5(3) . . ?
O00G Zn7 O31 104.7(3) . . ?
O00G Zn7 C26 115.1(3) . 1_554 ?
O18 Zn7 C26 29.2(3) 1_554 1_554 ?
O19 Zn7 O18 57.7(3) 1_554 1_554 ?
O19 Zn7 C26 28.5(3) 1_554 1_554 ?
O29 Zn7 O18 113.0(3) . 1_554 ?
O29 Zn7 O19 98.9(3) . 1_554 ?
O29 Zn7 O31 103.7(4) . . ?
O29 Zn7 C26 108.2(3) . 1_554 ?
O30 Zn7 O18 58.6(3) . 1_554 ?
O30 Zn7 O19 104.6(3) . 1_554 ?
O30 Zn7 O29 73.3(3) . . ?
O30 Zn7 O31 157.9(4) . . ?
O30 Zn7 C26 81.6(3) . 1_554 ?
O31 Zn7 O18 137.8(4) . 1_554 ?
O31 Zn7 O19 97.5(4) . 1_554 ?
O31 Zn7 C26 119.4(4) . 1_554 ?
Zn3 O00G Zn6 104.3(2) 6_554 . ?
Zn3 O00G H00G 10.9 6_554 . ?
Zn6 O00G H00G 104.7 . . ?
Zn7 O00G Zn3 119.2(3) . 6_554 ?
Zn7 O00G Zn6 115.5(3) . . ?
Zn7 O00G H00G 110.3 . . ?
C1 O1 Zn2 132.8(6) . 2_564 ?
C1 O2 Zn1A 122.9(6) . 3_564 ?
C8 O3 Zn3 122.2(5) . 1_554 ?
C8 O4 Zn6 131.9(5) . 6_554 ?
C9 O5 Zn1 117.0(7) . . ?
C9 O6A Zn1A 98.3(12) . . ?
O7 O7 Zn1 105.9(3) 4 . ?
Zn1 O8 Zn1 64.0(3) 4 . ?
Zn1 O8 Zn2 115.9(3) 4 . ?
Zn1 O8 Zn2 115.9(3) . . ?
Zn1 O8 H8 116.8 4 . ?
Zn1 O8 H8 116.8 . . ?
Zn1A O8 Zn1A 134.1(4) 4 . ?
Zn1A O8 Zn2 109.4(2) 4 . ?
Zn1A O8 Zn2 109.4(2) . . ?
Zn1A O8 H8 70.6 . . ?
Zn1A O8 H8 70.6 4 . ?
Zn2 O8 H8 116.8 . . ?
C49 O9 Zn2 123.5(8) . . ?
C10 O10 Zn2 133.7(6) . . ?
C10 O11 Zn1 121.0(10) . . ?
C10 O11A Zn1A 121.0(7) . . ?
C14 O13 Zn6 127.3(5) . . ?
C18 O15 Zn3 106.1(5) . . ?
C19 O16 Zn3 117.1(5) . . ?
C19 O17 Zn6 136.3(5) . 6 ?
C26 O18 Zn7 84.3(6) . 1_556 ?
C26 O19 Zn7 98.5(7) . 1_556 ?
C27 O20 Zn4 126.9(5) . . ?
C27 O21 Zn5 126.7(5) . . ?
C52 O22 Zn4 134.9(11) . . ?
Zn5 O23 Zn4 103.3(2) . . ?
Zn5 O23 Zn4 103.3(2) 4_655 . ?
Zn5 O23 Zn5 135.5(4) 4_655 . ?
C28 O24 Zn5 110.8(5) . . ?
C35 O26 Zn4 136.3(6) . 2_664 ?
C35 O27 Zn5 113.9(5) . 3_564 ?
C36 O28 Zn6 134.3(5) . . ?
C36 O29 Zn7 120.0(6) . . ?
Zn7 O30 H30A 111.2 . . ?
Zn7 O30 H30B 120.3 . . ?
H30A O30 H30B 104.5 . . ?
Zn7 O31 H31A 127.9 . . ?
Zn7 O31 H31B 127.7 . . ?
H31A O31 H31B 104.4 . . ?
C37 O32 Zn6 127.2(12) . . ?
C37A O32A Zn6 115.1(17) . . ?
C49 N1 C50 120.2(12) . . ?
C49 N1 C51 117.8(12) . 4 ?
C49 N1 C51 117.8(12) . . ?
C50 N1 C51 118.0(13) . 4 ?
C50 N1 C51 118.0(13) . . ?
C51 N1 C51 40.4(18) 4 . ?
C37 N5 C38 124.9(15) . . ?
C37 N5 C39 117.8(16) . . ?
C38 N5 C39 115.9(16) . . ?
C37A N5A C38A 122(2) . . ?
C37A N5A C39A 122(2) . . ?
C39A N5A C38A 116(2) . . ?
C52 N6 C53 118.1(15) . . ?
C52 N6 C54 127.4(15) . . ?
C54 N6 C53 114.5(14) . . ?
O1 C1 C2 117.9(8) . . ?
O2 C1 O1 123.6(8) . . ?
O2 C1 C2 118.4(8) . . ?
C3 C2 C1 120.4(7) . . ?
C7 C2 C1 121.1(7) . . ?
C7 C2 C3 118.5(7) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(7) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C8 121.6(7) . . ?
C5 C4 C3 118.9(7) . . ?
C5 C4 C8 119.4(7) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(7) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C9 120.7(7) . . ?
C7 C6 C5 118.8(7) . . ?
C7 C6 C9 120.5(7) . . ?
C2 C7 C6 121.6(7) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O3 C8 C4 116.2(7) . . ?
O4 C8 O3 126.5(7) . . ?
O4 C8 C4 117.2(8) . . ?
O5 C9 O6 117.9(9) . . ?
O5 C9 O6A 119.3(11) . . ?
O5 C9 C6 120.9(8) . . ?
O6 C9 C6 118.2(8) . . ?
O6A C9 C6 115.2(11) . . ?
O10 C10 O11 117.8(10) . . ?
O10 C10 O11A 126.0(9) . . ?
O10 C10 C11 118.3(7) . . ?
O11 C10 C11 118.4(9) . . ?
O11A C10 C11 114.4(8) . . ?
C12 C11 C10 122.7(7) . . ?
C17 C11 C10 117.6(7) . . ?
C17 C11 C12 119.7(7) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(7) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 120.6(7) . . ?
C12 C13 C15 119.9(7) . . ?
C15 C13 C14 119.5(7) . . ?
O12 C14 O13 124.9(7) . . ?
O12 C14 C13 118.1(7) . . ?
O13 C14 C13 117.0(7) . . ?
C13 C15 H15 120.2 . . ?
C13 C15 C16 119.7(7) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 C18 120.7(7) . . ?
C17 C16 C18 119.1(7) . . ?
C11 C17 C16 119.3(7) . . ?
C11 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
O14 C18 O15 122.3(8) . . ?
O14 C18 C16 120.8(8) . . ?
O15 C18 C16 116.8(7) . . ?
O16 C19 O17 124.2(7) . . ?
O16 C19 C20 117.6(7) . . ?
O17 C19 C20 118.1(7) . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 C25 119.1(7) . . ?
C25 C20 C19 120.3(7) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.8(7) . . ?
C21 C22 C27 120.7(7) . . ?
C23 C22 C27 118.5(7) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 119.5(7) . . ?
C23 C24 C26 119.4(8) . . ?
C25 C24 C26 121.1(8) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.5(7) . . ?
C24 C25 H25 119.7 . . ?
O18 C26 Zn7 66.4(5) . 1_556 ?
O18 C26 C24 119.7(9) . . ?
O19 C26 Zn7 53.0(5) . 1_556 ?
O19 C26 O18 119.4(9) . . ?
O19 C26 C24 120.9(9) . . ?
C24 C26 Zn7 173.6(7) . 1_556 ?
O20 C27 C22 116.6(7) . . ?
O21 C27 O20 127.3(7) . . ?
O21 C27 C22 116.1(7) . . ?
O24 C28 C29 115.1(7) . . ?
O25 C28 O24 122.9(7) . . ?
O25 C28 C29 122.0(7) . . ?
C30 C29 C28 121.8(7) . . ?
C30 C29 C34 119.2(7) . . ?
C34 C29 C28 119.0(7) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(7) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C35 118.7(7) . . ?
C32 C31 C30 120.9(7) . . ?
C32 C31 C35 120.5(7) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C36 118.9(7) . . ?
C34 C33 C32 119.6(7) . . ?
C34 C33 C36 121.4(7) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.1(7) . . ?
C33 C34 H34 120.0 . . ?
O26 C35 C31 117.1(7) . . ?
O27 C35 O26 124.4(7) . . ?
O27 C35 C31 118.4(7) . . ?
O28 C36 C33 115.7(7) . . ?
O29 C36 O28 125.3(8) . . ?
O29 C36 C33 118.9(7) . . ?
O32 C37 H37 117.6 . . ?
N5 C37 O32 124.7(15) . . ?
N5 C37 H37 117.6 . . ?
O32A C37A N5A 122(2) . . ?
O32A C37A H37A 119.1 . . ?
N5A C37A H37A 119.1 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5A C38A H38D 109.5 . . ?
N5A C38A H38E 109.5 . . ?
N5A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5A C39A H39D 109.5 . . ?
N5A C39A H39E 109.5 . . ?
N5A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
O9 C49 N1 127.3(12) . . ?
O9 C49 H49 116.4 . . ?
N1 C49 H49 116.4 . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51A 125(9) . 4 ?
N1 C51 H51B 109.5 . . ?
N1 C51 H51C 109.5 . . ?
H51A C51 H51A 18.7 . 4 ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51A 109.4 . 4 ?
H51B C51 H51C 109.5 . . ?
H51C C51 H51A 92.6 . 4 ?
O22 C52 N6 123.6(15) . . ?
O22 C52 H52 118.2 . . ?
N6 C52 H52 118.2 . . ?
N6 C53 H53A 109.5 . . ?
N6 C53 H53B 109.6 . . ?
N6 C53 H53C 109.2 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N6 C54 H54A 109.5 . . ?
N6 C54 H54B 109.5 . . ?
N6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O34 Co1 O33 89.1(4) . . ?
O35 Co1 O33 82.7(4) . . ?
O35 Co1 O34 169.9(4) . . ?
O36 Co1 O33 171.0(4) . . ?
O36 Co1 O34 96.8(4) . . ?
O36 Co1 O35 92.0(4) . . ?
O36 Co1 O37 93.5(3) . . ?
O37 Co1 O33 93.6(4) . . ?
O37 Co1 O34 86.9(4) . . ?
O37 Co1 O35 87.7(4) . . ?
O38 Co1 O33 89.9(4) . . ?
O38 Co1 O34 91.6(4) . . ?
O38 Co1 O35 94.3(4) . . ?
O38 Co1 O36 83.2(4) . . ?
O38 Co1 O37 176.1(4) . . ?
C40 O33 Co1 126.1(9) . . ?
C43 O34 Co1 133.0(12) . . ?
Co1 O35 H35A 107.6 . . ?
Co1 O35 H35B 108.0 . . ?
H35A O35 H35B 104.5 . . ?
Co1 O36 H36A 109.9 . . ?
Co1 O36 H36B 109.5 . . ?
H36A O36 H36B 104.2 . . ?
Co1 O37 H37B 112.0 . . ?
Co1 O37 H37C 112.9 . . ?
H37B O37 H37C 101.5 . . ?
C46 O38 Co1 129.5(11) . . ?
C46 N2 C47 124.8(15) . . ?
C46 N2 C48 119.5(15) . . ?
C48 N2 C47 115.1(15) . . ?
C43 N3 C44 121.7(16) . . ?
C43 N3 C45 118.9(14) . . ?
C44 N3 C45 119.0(14) . . ?
C40 N4 C41 118.9(13) . . ?
C40 N4 C42 126.7(17) . . ?
C41 N4 C42 114.5(16) . . ?
O33 C40 N4 126.8(13) . . ?
O33 C40 H40 116.6 . . ?
N4 C40 H40 116.6 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O34 C43 N3 125.5(17) . . ?
O34 C43 H43 117.2 . . ?
N3 C43 H43 117.2 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O38 C46 N2 128.0(17) . . ?
O38 C46 H46 116.0 . . ?
N2 C46 H46 116.0 . . ?
N2 C47 H47A 109.5 . . ?
N2 C47 H47B 109.5 . . ?
N2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 C48 H48A 109.5 . . ?
N2 C48 H48B 109.5 . . ?
N2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 Zn1 O5 C9 86.4(8) 4 . . . ?
Zn1 O5 C9 O6 25.3(14) . . . . ?
Zn1 O5 C9 C6 -174.7(6) . . . . ?
Zn1 O11 C10 O10 16(2) . . . . ?
Zn1 O11 C10 C11 169.1(10) . . . . ?
Zn1A O2 C1 O1 8.2(16) 3_564 . . . ?
Zn1A O2 C1 C2 -176.5(7) 3_564 . . . ?
Zn1A O6A C9 O5 47.0(16) . . . . ?
Zn1A O6A C9 C6 -156.7(7) . . . . ?
Zn1A O11A C10 O10 12.6(19) . . . . ?
Zn1A O11A C10 C11 -154.1(9) . . . . ?
Zn2 O1 C1 O2 32.6(16) 2_564 . . . ?
Zn2 O1 C1 C2 -142.7(7) 2_564 . . . ?
Zn2 O9 C49 N1 180.000(3) . . . . ?
Zn2 O10 C10 O11 -72.9(15) . . . . ?
Zn2 O10 C10 O11A -32.6(16) . . . . ?
Zn2 O10 C10 C11 133.6(7) . . . . ?
Zn3 O3 C8 O4 -10.6(12) 1_554 . . . ?
Zn3 O3 C8 C4 168.2(5) 1_554 . . . ?
Zn3 O15 C18 O14 7.4(12) . . . . ?
Zn3 O15 C18 C16 -175.7(6) . . . . ?
Zn3 O16 C19 O17 0.0(11) . . . . ?
Zn3 O16 C19 C20 176.8(5) . . . . ?
Zn4 O20 C27 O21 37.9(11) . . . . ?
Zn4 O20 C27 C22 -142.5(6) . . . . ?
Zn4 O22 C52 N6 180.000(5) . . . . ?
Zn4 O26 C35 O27 -47.8(13) 2_664 . . . ?
Zn4 O26 C35 C31 134.7(7) 2_664 . . . ?
Zn5 O21 C27 O20 -11.5(12) . . . . ?
Zn5 O21 C27 C22 168.8(5) . . . . ?
Zn5 O24 C28 O25 1.6(10) . . . . ?
Zn5 O24 C28 C29 -179.5(5) . . . . ?
Zn5 O27 C35 O26 -3.0(11) 3_564 . . . ?
Zn5 O27 C35 C31 174.5(5) 3_564 . . . ?
Zn6 O4 C8 O3 40.1(13) 6_554 . . . ?
Zn6 O4 C8 C4 -138.8(6) 6_554 . . . ?
Zn6 O13 C14 O12 -31.7(13) . . . . ?
Zn6 O13 C14 C13 147.2(6) . . . . ?
Zn6 O17 C19 O16 40.9(13) 6 . . . ?
Zn6 O17 C19 C20 -135.9(7) 6 . . . ?
Zn6 O28 C36 O29 -41.8(14) . . . . ?
Zn6 O28 C36 C33 135.7(6) . . . . ?
Zn6 O32 C37 N5 -149.9(15) . . . . ?
Zn6 O32A C37A N5A 156.4(18) . . . . ?
Zn7 O18 C26 O19 -0.7(10) 1_556 . . . ?
Zn7 O18 C26 C24 178.1(8) 1_556 . . . ?
Zn7 O19 C26 O18 0.8(11) 1_556 . . . ?
Zn7 O19 C26 C24 -178.0(8) 1_556 . . . ?
Zn7 O29 C36 O28 -12.2(14) . . . . ?
Zn7 O29 C36 C33 170.4(6) . . . . ?
O1 C1 C2 C3 -174.7(9) . . . . ?
O1 C1 C2 C7 5.8(14) . . . . ?
O2 Zn1A O8 Zn1A 84.0(6) 3_565 . . 4 ?
O2 Zn1A O8 Zn2 -62.4(4) 3_565 . . . ?
O2 C1 C2 C3 9.7(14) . . . . ?
O2 C1 C2 C7 -169.8(9) . . . . ?
O6A Zn1A O8 Zn1A -26.3(7) . . . 4 ?
O6A Zn1A O8 Zn2 -172.7(5) . . . . ?
O7 Zn1 O5 C9 163.5(8) . . . . ?
O8 Zn1 O5 C9 23.8(9) . . . . ?
O10 C10 C11 C12 160.0(9) . . . . ?
O10 C10 C11 C17 -21.2(13) . . . . ?
O11 Zn1 O5 C9 -100.8(10) . . . . ?
O11 C10 C11 C12 6.7(17) . . . . ?
O11 C10 C11 C17 -174.5(13) . . . . ?
O11A Zn1A O8 Zn1A -161.8(7) . . . 4 ?
O11A Zn1A O8 Zn2 51.9(6) . . . . ?
O11A C10 C11 C12 -32.2(15) . . . . ?
O11A C10 C11 C17 146.7(11) . . . . ?
O16 C19 C20 C21 8.3(11) . . . . ?
O16 C19 C20 C25 -173.9(7) . . . . ?
O17 C19 C20 C21 -174.7(7) . . . . ?
O17 C19 C20 C25 3.1(11) . . . . ?
O24 C28 C29 C30 19.5(12) . . . . ?
O24 C28 C29 C34 -159.2(8) . . . . ?
O25 C28 C29 C30 -161.6(8) . . . . ?
O25 C28 C29 C34 19.8(12) . . . . ?
C1 C2 C3 C4 -177.5(8) . . . . ?
C1 C2 C7 C6 177.8(8) . . . . ?
C2 C3 C4 C5 -0.3(13) . . . . ?
C2 C3 C4 C8 -176.6(7) . . . . ?
C3 C2 C7 C6 -1.7(13) . . . . ?
C3 C4 C5 C6 -1.8(12) . . . . ?
C3 C4 C8 O3 17.8(11) . . . . ?
C3 C4 C8 O4 -163.3(8) . . . . ?
C4 C5 C6 C7 2.1(12) . . . . ?
C4 C5 C6 C9 -177.9(8) . . . . ?
C5 C4 C8 O3 -158.4(8) . . . . ?
C5 C4 C8 O4 20.5(11) . . . . ?
C5 C6 C7 C2 -0.3(13) . . . . ?
C5 C6 C9 O5 -16.5(14) . . . . ?
C5 C6 C9 O6 143.4(11) . . . . ?
C5 C6 C9 O6A -172.4(15) . . . . ?
C7 C2 C3 C4 2.0(13) . . . . ?
C7 C6 C9 O5 163.5(9) . . . . ?
C7 C6 C9 O6 -36.6(14) . . . . ?
C7 C6 C9 O6A 7.6(17) . . . . ?
C8 C4 C5 C6 174.6(7) . . . . ?
C9 C6 C7 C2 179.7(8) . . . . ?
C10 C11 C12 C13 175.4(9) . . . . ?
C10 C11 C17 C16 -172.1(8) . . . . ?
C11 C12 C13 C14 177.2(8) . . . . ?
C11 C12 C13 C15 -1.2(13) . . . . ?
C12 C11 C17 C16 6.8(13) . . . . ?
C12 C13 C14 O12 -10.4(13) . . . . ?
C12 C13 C14 O13 170.7(8) . . . . ?
C12 C13 C15 C16 2.3(13) . . . . ?
C13 C15 C16 C17 1.1(12) . . . . ?
C13 C15 C16 C18 175.3(8) . . . . ?
C14 C13 C15 C16 -176.0(7) . . . . ?
C15 C13 C14 O12 167.9(8) . . . . ?
C15 C13 C14 O13 -11.0(12) . . . . ?
C15 C16 C17 C11 -5.6(12) . . . . ?
C15 C16 C18 O14 -151.7(10) . . . . ?
C15 C16 C18 O15 31.3(12) . . . . ?
C17 C11 C12 C13 -3.4(13) . . . . ?
C17 C16 C18 O14 22.5(14) . . . . ?
C17 C16 C18 O15 -154.5(8) . . . . ?
C18 C16 C17 C11 -179.9(8) . . . . ?
C19 C20 C21 C22 -178.8(7) . . . . ?
C19 C20 C25 C24 178.4(7) . . . . ?
C20 C21 C22 C23 -1.6(11) . . . . ?
C20 C21 C22 C27 179.7(7) . . . . ?
C21 C20 C25 C24 -3.7(12) . . . . ?
C21 C22 C23 C24 0.0(12) . . . . ?
C21 C22 C27 O20 -165.6(7) . . . . ?
C21 C22 C27 O21 14.1(11) . . . . ?
C22 C23 C24 C25 -0.3(12) . . . . ?
C22 C23 C24 C26 -178.1(8) . . . . ?
C23 C22 C27 O20 15.7(10) . . . . ?
C23 C22 C27 O21 -164.7(7) . . . . ?
C23 C24 C25 C20 2.2(12) . . . . ?
C23 C24 C26 O18 173.8(9) . . . . ?
C23 C24 C26 O19 -7.5(14) . . . . ?
C25 C20 C21 C22 3.3(11) . . . . ?
C25 C24 C26 O18 -4.0(14) . . . . ?
C25 C24 C26 O19 174.8(9) . . . . ?
C26 C24 C25 C20 179.9(8) . . . . ?
C27 C22 C23 C24 178.8(7) . . . . ?
C28 C29 C30 C31 -176.8(7) . . . . ?
C28 C29 C34 C33 176.2(8) . . . . ?
C29 C30 C31 C32 0.3(12) . . . . ?
C29 C30 C31 C35 178.5(7) . . . . ?
C30 C29 C34 C33 -2.4(12) . . . . ?
C30 C31 C32 C33 -1.8(12) . . . . ?
C30 C31 C35 O26 0.5(11) . . . . ?
C30 C31 C35 O27 -177.2(7) . . . . ?
C31 C32 C33 C34 1.2(12) . . . . ?
C31 C32 C33 C36 178.8(8) . . . . ?
C32 C31 C35 O26 178.7(8) . . . . ?
C32 C31 C35 O27 1.1(12) . . . . ?
C32 C33 C34 C29 1.0(12) . . . . ?
C32 C33 C36 O28 -178.6(8) . . . . ?
C32 C33 C36 O29 -0.9(13) . . . . ?
C34 C29 C30 C31 1.8(12) . . . . ?
C34 C33 C36 O28 -1.0(13) . . . . ?
C34 C33 C36 O29 176.7(9) . . . . ?
C35 C31 C32 C33 -180.0(7) . . . . ?
C36 C33 C34 C29 -176.6(8) . . . . ?
C38 N5 C37 O32 -14(3) . . . . ?
C38A N5A C37A O32A -1(4) . . . . ?
C39 N5 C37 O32 179.9(19) . . . . ?
C39A N5A C37A O32A -174(2) . . . . ?
C50 N1 C49 O9 180.000(4) . . . . ?
C51 N1 C49 O9 23.0(10) . . . . ?
C51 N1 C49 O9 -23.0(10) 4 . . . ?
C53 N6 C52 O22 180.000(6) . . . . ?
C54 N6 C52 O22 0.000(9) . . . . ?
Co1 O33 C40 N4 179.3(11) . . . . ?
Co1 O34 C43 N3 173.1(11) . . . . ?
Co1 O38 C46 N2 -173.6(14) . . . . ?
C41 N4 C40 O33 0(2) . . . . ?
C42 N4 C40 O33 -179.4(16) . . . . ?
C44 N3 C43 O34 178.4(17) . . . . ?
C45 N3 C43 O34 6(3) . . . . ?
C47 N2 C46 O38 176.7(18) . . . . ?
C48 N2 C46 O38 6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.252 0.219 361.8 94.6 ?
2 0.000 0.748 0.719 361.8 93.6 ?
3 0.235 0.000 -0.919 415.2 59.3 ?
4 0.265 0.500 -0.008 415.2 59.4 ?
5 0.500 0.248 0.719 361.8 93.6 ?
6 0.500 0.752 0.219 361.8 94.6 ?
7 0.735 0.500 -0.900 415.2 59.3 ?
8 0.765 0.000 -0.523 415.2 59.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.907(16)
2 0.093(16)

