# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_0826jsy10521_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2535288'
loop_
_audit_author_name
_audit_author_address
'Jian Su'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2026-05-25 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H31 N4 O4 Zn1, 1[C2H6O]'
_chemical_formula_sum            'C47 H37 N8 O5 Zn'
_chemical_formula_weight         803.175
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6320(15)
_cell_length_b                   13.760(2)
_cell_length_c                   16.564(2)
_cell_angle_alpha                80.790(4)
_cell_angle_beta                 80.720(4)
_cell_angle_gamma                70.518(5)
_cell_volume                     2029.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6727
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6909
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.797
_diffrn_reflns_theta_max         24.797
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo K????>1 radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5505
_reflns_number_total             6909
_reflns_special_details          
;
 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 V8.40B (?, 2016)'
_computing_data_collection       
'Bruker APEX4 2023.1; omega scans, 0.5????>0 step, 10 s exposure'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+6.9896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2353
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57088
 0.42912
2. Uiso/Uaniso restraints and constraints
C25 \\sim C60: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C56 \\sim C27 \\sim C59 \\sim C30: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C58 \\sim C29: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C52 \\sim C3 \\sim C53 \\sim C36 \\sim C54 \\sim C34: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
N2 \\sim N6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C43 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C28 \\sim C57: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C47) = Uanis(C38)
Uanis(N5) = Uanis(N3)
Uanis(C55) = Uanis(C26)
3. Others
 Sof(N5)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C47)=Sof(H47)=Sof(C46)=
 Sof(H46)=1-FVAR(1)
 Sof(N3)=Sof(C38)=Sof(H38)=Sof(C40)=Sof(H40)=Sof(C43)=Sof(H43)=Sof(C45)=
 Sof(H45)=FVAR(1)
 Sof(N6)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(H53)=
 Sof(C54)=Sof(H54)=1-FVAR(2)
 Sof(N2)=Sof(C3)=Sof(C34)=Sof(H34)=Sof(C36)=Sof(H36)=Sof(C42)=Sof(H42)=
 Sof(C44)=Sof(H44)=FVAR(2)
 Sof(C55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=
 Sof(H59)=Sof(C60)=Sof(H60)=1-FVAR(3)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C48(H48), C49(H49), C47(H47), C46(H46), C50(H50), C51(H51), C53(H53),
 C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
4.b Fitted hexagon refined as free rotating group:
 C25(C26,C27,C28,C29,C30), N5(C48,C49,C22,C47,C46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.45316(11) 0.20940(9) 0.84810(6) 0.0481(3) Uani 1 1 d . . . . .
O1 O 0.1141(7) 0.3520(5) 0.8282(4) 0.0531(15) Uani 1 1 d . . . . .
O2 O 0.3995(8) 1.1466(5) 0.7437(5) 0.071(2) Uani 1 1 d . . . . .
N1 N 1.3356(7) 0.3859(5) 0.4550(4) 0.0422(17) Uani 1 1 d . . . . .
O3 O 0.3460(8) 0.3520(6) 0.8187(5) 0.074(2) Uani 1 1 d . . . . .
N2 N 0.648(3) 0.2150(15) 0.7839(14) 0.025(3) Uani 0.59(3) 1 d . U P A 1
O4 O 0.3814(9) 1.0821(5) 0.8713(4) 0.071(2) Uani 1 1 d . . . . .
C1 C 1.4174(8) 0.2290(7) 0.2819(5) 0.044(2) Uani 1 1 d . . . . .
H1 H 1.439668 0.158313 0.273831 0.053 Uiso 1 1 calc R U . . .
C2 C 0.2109(9) 0.3950(7) 0.8115(4) 0.043(2) Uani 1 1 d . . . . .
N3 N 1.4717(16) 0.2184(9) -0.0300(6) 0.049(2) Uani 0.769(16) 1 d . U P B 1
N4 N 0.0494(10) 0.8335(6) 0.7152(5) 0.061(2) Uani 1 1 d . . . . .
C3 C 0.864(3) 0.284(3) 0.669(2) 0.032(3) Uani 0.59(3) 1 d . U P A 1
C4 C 1.4071(8) 0.3043(6) 0.2132(5) 0.0384(18) Uani 1 1 d . U . . .
C5 C 0.9933(8) 0.3059(6) 0.6161(4) 0.0355(17) Uani 1 1 d . . . . .
C6 C 1.0894(9) 0.3712(6) 0.4822(5) 0.0417(19) Uani 1 1 d . . . . .
H6 H 1.074558 0.398452 0.426737 0.050 Uiso 1 1 calc R U . . .
C7 C 1.2217(9) 0.3574(6) 0.5102(4) 0.0389(18) Uani 1 1 d . . . . .
C8 C 1.5547(9) 0.4407(6) 0.4366(4) 0.0381(18) Uani 1 1 d . . . . .
H8 H 1.593891 0.399501 0.392299 0.046 Uiso 1 1 calc R U . . .
C9 C 1.3481(9) 0.4347(6) 0.3052(5) 0.0431(19) Uani 1 1 d . . . . .
H9 H 1.324593 0.505606 0.312778 0.052 Uiso 1 1 calc R U . . .
C10 C 1.3595(8) 0.3610(6) 0.3729(4) 0.0388(19) Uani 1 1 d . . . . .
C11 C 1.3959(8) 0.2554(6) 0.3606(5) 0.0411(19) Uani 1 1 d . . . . .
H11 H 1.405379 0.203293 0.406407 0.049 Uiso 1 1 calc R U . . .
C12 C 1.3698(9) 0.4075(7) 0.2279(5) 0.0427(19) Uani 1 1 d . . . . .
H12 H 1.359206 0.460121 0.182525 0.051 Uiso 1 1 calc R U . . .
C13 C 1.4187(8) 0.4428(6) 0.4786(4) 0.0342(17) Uani 1 1 d . . . . .
C14 C 0.0916(10) 0.7245(7) 0.7378(5) 0.049(2) Uani 1 1 d . . . . .
C15 C 0.9773(9) 0.3452(7) 0.5355(5) 0.0447(19) Uani 1 1 d . . . . .
H15 H 0.886080 0.355026 0.515382 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1708(11) 0.9654(7) 0.6788(6) 0.058(2) Uani 1 1 d . . . . .
H16 H 0.144357 0.975002 0.624573 0.069 Uiso 1 1 calc R U . . .
C17 C 1.1280(8) 0.2945(6) 0.6432(5) 0.0380(18) Uani 1 1 d . . . . .
H17 H 1.142048 0.269380 0.699094 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1318(11) 0.8927(7) 0.7375(6) 0.057(3) Uani 1 1 d . . . . .
C19 C 1.6354(8) 0.4971(6) 0.4573(4) 0.0357(17) Uani 1 1 d . . . . .
H19 H 1.729056 0.494455 0.427159 0.043 Uiso 1 1 calc R U . . .
C20 C 0.2705(9) 0.5626(7) 0.7798(5) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.368259 0.525017 0.792503 0.058 Uiso 1 1 calc R U . . .
C21 C 1.2406(9) 0.3185(6) 0.5913(5) 0.0405(19) Uani 1 1 d . . . . .
H21 H 1.332180 0.308296 0.611121 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2331(10) 0.6678(8) 0.7571(6) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.304960 0.701894 0.754523 0.065 Uiso 1 1 calc R U . . .
C24 C 0.0281(10) 0.5665(7) 0.7633(5) 0.050(2) Uani 1 1 d . . . . .
H24 H -0.042580 0.531866 0.764313 0.059 Uiso 1 1 calc R U . . .
C25 C -0.163(9) 0.937(8) 0.701(4) 0.065(7) Uani 0.13(3) 1 d G U P C 1
H25 H -0.150388 0.941554 0.756065 0.077 Uiso 0.13(3) 1 calc R U P C 1
C26 C -0.048(8) 0.875(8) 0.652(6) 0.052(3) Uani 0.13(3) 1 d G U P C 1
C27 C -0.067(9) 0.867(8) 0.572(5) 0.055(7) Uani 0.13(3) 1 d G U P C 1
H27 H 0.011619 0.825193 0.537877 0.066 Uiso 0.13(3) 1 calc R U P C 1
C28 C -0.202(11) 0.922(8) 0.541(4) 0.064(7) Uani 0.13(3) 1 d G U P C 1
H28 H -0.214568 0.917015 0.486776 0.077 Uiso 0.13(3) 1 calc R U P C 1
C29 C -0.317(8) 0.984(6) 0.591(6) 0.065(7) Uani 0.13(3) 1 d G U P C 1
H29 H -0.408665 1.021107 0.570318 0.078 Uiso 0.13(3) 1 calc R U P C 1
C30 C -0.298(8) 0.991(6) 0.671(6) 0.069(7) Uani 0.13(3) 1 d G U P C 1
H30 H -0.376578 1.033378 0.704963 0.082 Uiso 0.13(3) 1 calc R U P C 1
C31 C -0.0112(10) 0.6719(7) 0.7406(6) 0.055(2) Uani 1 1 d . . . . .
H31 H -0.108394 0.709090 0.726821 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3587(10) 1.0874(7) 0.7983(6) 0.055(2) Uani 1 1 d . . . . .
C33 C 0.1679(9) 0.5099(7) 0.7845(5) 0.0423(19) Uani 1 1 d . . . . .
C34 C 0.620(2) 0.2720(16) 0.7029(12) 0.037(3) Uani 0.59(3) 1 d . U P A 1
H34 H 0.523022 0.292337 0.686823 0.044 Uiso 0.59(3) 1 calc R U P A 1
C35 C 0.2811(10) 1.0173(6) 0.7776(5) 0.047(2) Uani 1 1 d . . . . .
C36 C 0.728(2) 0.2963(15) 0.6509(11) 0.035(3) Uani 0.59(3) 1 d . U P A 1
H36 H 0.706127 0.324896 0.596536 0.043 Uiso 0.59(3) 1 calc R U P A 1
C37 C 0.2487(10) 1.0241(7) 0.6998(5) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.280581 1.070795 0.658200 0.064 Uiso 1 1 calc R U . . .
C38 C 1.3927(14) 0.1895(8) 0.1120(6) 0.040(3) Uani 0.769(16) 1 d . U P B 1
H38 H 1.354715 0.147918 0.155469 0.048 Uiso 0.769(16) 1 calc R U P B 1
C39 C 0.1710(13) 0.8811(8) 0.8155(6) 0.072(3) Uani 1 1 d . . . . .
H39 H 0.149101 0.829334 0.856023 0.087 Uiso 1 1 calc R U . . .
C40 C 1.4156(17) 0.1676(9) 0.0333(6) 0.044(3) Uani 0.769(16) 1 d . U P B 1
H40 H 1.388661 0.110631 0.023090 0.053 Uiso 0.769(16) 1 calc R U P B 1
C41 C 0.2433(13) 0.9459(8) 0.8352(6) 0.071(3) Uani 1 1 d . . . . .
H41 H 0.266241 0.939590 0.889832 0.085 Uiso 1 1 calc R U . . .
C42 C 0.7790(16) 0.2007(14) 0.8044(8) 0.032(4) Uani 0.59(3) 1 d . U P A 1
H42 H 0.796648 0.170294 0.858988 0.038 Uiso 0.59(3) 1 calc R U P A 1
C43 C 1.4911(15) 0.3263(10) 0.0638(7) 0.051(3) Uani 0.769(16) 1 d . U P B 1
H43 H 1.522755 0.382105 0.071870 0.061 Uiso 0.769(16) 1 calc R U P B 1
C44 C 0.8936(17) 0.2249(17) 0.7551(9) 0.039(4) Uani 0.59(3) 1 d . U P A 1
H44 H 0.988697 0.206200 0.773265 0.046 Uiso 0.59(3) 1 calc R U P A 1
C45 C 1.5113(16) 0.2968(10) -0.0135(7) 0.052(3) Uani 0.769(16) 1 d . U P B 1
H45 H 1.555526 0.333977 -0.057653 0.062 Uiso 0.769(16) 1 calc R U P B 1
N5 N 1.455(4) 0.241(2) -0.0354(7) 0.049(2) Uani 0.231(16) 1 d G U P B 2
C48 C 1.419(4) 0.342(2) -0.0162(6) 0.041(9) Uani 0.231(16) 1 d G U P B 2
H48 H 1.403925 0.398667 -0.058795 0.049 Uiso 0.231(16) 1 calc R U P B 2
C49 C 1.406(3) 0.3607(9) 0.0652(8) 0.052(6) Uani 0.231(16) 1 d G U P B 2
H49 H 1.381401 0.429591 0.078327 0.062 Uiso 0.231(16) 1 calc R U P B 2
C22 C 1.4282(8) 0.2782(7) 0.1275(5) 0.0420(19) Uani 1 1 d G U . . .
C47 C 1.464(3) 0.1774(7) 0.1083(11) 0.040(3) Uani 0.231(16) 1 d G U P B 2
H47 H 1.479175 0.120990 0.150875 0.048 Uiso 0.231(16) 1 calc R U P B 2
C46 C 1.477(5) 0.1590(16) 0.0269(13) 0.09(3) Uani 0.231(16) 1 d G U P B 2
H46 H 1.501699 0.090065 0.013754 0.108 Uiso 0.231(16) 1 calc R U P B 2
N6 N 0.637(4) 0.241(2) 0.772(2) 0.028(5) Uani 0.41(3) 1 d . U P A 2
C50 C 0.752(3) 0.253(3) 0.8042(18) 0.059(8) Uani 0.41(3) 1 d . U P A 2
H50 H 0.751944 0.246872 0.862137 0.071 Uiso 0.41(3) 1 calc R U P A 2
C51 C 0.870(3) 0.276(3) 0.7509(17) 0.050(7) Uani 0.41(3) 1 d . U P A 2
H51 H 0.940648 0.294090 0.773589 0.060 Uiso 0.41(3) 1 calc R U P A 2
C52 C 0.885(5) 0.272(4) 0.675(3) 0.032(4) Uani 0.41(3) 1 d . U P A 2
C53 C 0.766(3) 0.268(2) 0.6406(16) 0.034(3) Uani 0.41(3) 1 d . U P A 2
H53 H 0.761293 0.281634 0.582865 0.041 Uiso 0.41(3) 1 calc R U P A 2
C54 C 0.652(3) 0.243(2) 0.6957(17) 0.034(4) Uani 0.41(3) 1 d . U P A 2
H54 H 0.580359 0.224967 0.672576 0.041 Uiso 0.41(3) 1 calc R U P A 2
C55 C -0.0614(16) 0.8828(13) 0.6629(9) 0.052(3) Uani 0.87(3) 1 d . U P C 2
C56 C -0.0459(16) 0.8488(11) 0.5868(8) 0.054(3) Uani 0.87(3) 1 d . U P C 2
H56 H 0.037844 0.792093 0.571382 0.065 Uiso 0.87(3) 1 calc R U P C 2
C57 C -0.1530(19) 0.8974(12) 0.5318(8) 0.064(3) Uani 0.87(3) 1 d . U P C 2
H57 H -0.139992 0.874408 0.479194 0.077 Uiso 0.87(3) 1 calc R U P C 2
C58 C -0.2788(18) 0.9796(10) 0.5549(12) 0.066(4) Uani 0.87(3) 1 d . U P C 2
H58 H -0.352680 1.012791 0.518966 0.079 Uiso 0.87(3) 1 calc R U P C 2
C59 C -0.2910(15) 1.0104(11) 0.6312(12) 0.070(4) Uani 0.87(3) 1 d . U P C 2
H59 H -0.375697 1.066178 0.647318 0.084 Uiso 0.87(3) 1 calc R U P C 2
C60 C -0.1879(16) 0.9652(12) 0.6857(9) 0.063(3) Uani 0.87(3) 1 d . U P C 2
H60 H -0.201706 0.989170 0.738059 0.075 Uiso 0.87(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O2 2.252(6) 1_545 ?
Zn01 O3 1.913(8) . ?
Zn01 N2 2.02(2) . ?
Zn01 O4 2.049(6) 1_545 ?
Zn01 N3 2.083(9) 1_456 ?
Zn01 C32 2.456(9) 1_545 ?
Zn01 N5 2.051(8) 1_456 ?
Zn01 N6 2.13(4) . ?
O1 C2 1.236(9) . ?
O2 C32 1.224(11) . ?
N1 C7 1.428(9) . ?
N1 C10 1.420(9) . ?
N1 C13 1.423(9) . ?
O3 C2 1.254(10) . ?
N2 C34 1.46(3) . ?
N2 C42 1.30(3) . ?
O4 C32 1.250(11) . ?
C1 H1 0.9500 . ?
C1 C4 1.403(11) . ?
C1 C11 1.375(10) . ?
C2 C33 1.505(12) . ?
N3 C40 1.310(16) . ?
N3 C45 1.336(14) . ?
N4 C14 1.421(12) . ?
N4 C18 1.433(10) . ?
N4 C26 1.44(7) . ?
N4 C55 1.406(15) . ?
C3 C5 1.49(3) . ?
C3 C36 1.34(3) . ?
C3 C44 1.54(3) . ?
C4 C12 1.395(11) . ?
C4 C22 1.486(10) . ?
C5 C15 1.371(11) . ?
C5 C17 1.392(10) . ?
C5 C52 1.45(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(11) . ?
C6 C15 1.386(11) . ?
C7 C21 1.382(11) . ?
C8 H8 0.9500 . ?
C8 C13 1.375(10) . ?
C8 C19 1.377(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(11) . ?
C9 C12 1.355(10) . ?
C10 C11 1.416(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C19 1.378(10) 2_866 ?
C14 C23 1.385(13) . ?
C14 C31 1.400(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C18 1.382(13) . ?
C16 C37 1.384(11) . ?
C17 H17 0.9500 . ?
C17 C21 1.368(10) . ?
C18 C39 1.375(13) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C23 1.374(13) . ?
C20 C33 1.395(11) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C31 1.375(13) . ?
C24 C33 1.381(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C35 1.509(11) . ?
C34 H34 0.9500 . ?
C34 C36 1.33(2) . ?
C35 C37 1.357(12) . ?
C35 C41 1.355(13) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C40 1.351(14) . ?
C38 C22 1.442(12) . ?
C39 H39 0.9500 . ?
C39 C41 1.403(13) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C44 1.37(2) . ?
C43 H43 0.9500 . ?
C43 C45 1.369(15) . ?
C43 C22 1.326(13) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
N5 C48 1.3900 . ?
N5 C46 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C22 1.3900 . ?
C22 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
N6 C50 1.37(5) . ?
N6 C54 1.25(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.41(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.25(6) . ?
C52 C53 1.38(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.41(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(14) . ?
C55 C60 1.407(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.410(16) . ?
C57 H57 0.9500 . ?
C57 C58 1.403(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.372(18) . ?
C59 H59 0.9500 . ?
C59 C60 1.373(18) . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn01 C32 29.7(3) 1_545 1_545 ?
O3 Zn01 O2 96.8(3) . 1_545 ?
O3 Zn01 N2 95.6(6) . . ?
O3 Zn01 O4 129.9(3) . 1_545 ?
O3 Zn01 N3 98.3(4) . 1_456 ?
O3 Zn01 C32 113.7(3) . 1_545 ?
O3 Zn01 N5 89.8(9) . 1_456 ?
O3 Zn01 N6 85.8(9) . . ?
N2 Zn01 O2 90.8(7) . 1_545 ?
N2 Zn01 O4 125.7(6) . 1_545 ?
N2 Zn01 N3 105.6(8) . 1_456 ?
N2 Zn01 C32 111.9(7) . 1_545 ?
N2 Zn01 N5 106.5(13) . 1_456 ?
O4 Zn01 O2 60.1(3) 1_545 1_545 ?
O4 Zn01 N3 96.3(4) 1_545 1_456 ?
O4 Zn01 C32 30.6(3) 1_545 1_545 ?
O4 Zn01 N5 102.1(9) 1_545 1_456 ?
O4 Zn01 N6 133.1(9) 1_545 . ?
N3 Zn01 O2 156.4(4) 1_456 1_545 ?
N3 Zn01 C32 126.7(4) 1_456 1_545 ?
N5 Zn01 N6 108.1(14) 1_456 . ?
C32 O2 Zn01 84.4(6) . 1_565 ?
C10 N1 C7 118.1(5) . . ?
C10 N1 C13 119.7(5) . . ?
C13 N1 C7 122.1(6) . . ?
C2 O3 Zn01 130.1(6) . . ?
C34 N2 Zn01 108.9(17) . . ?
C42 N2 Zn01 133.9(16) . . ?
C42 N2 C34 115.0(18) . . ?
C32 O4 Zn01 93.0(6) . 1_565 ?
C4 C1 H1 119.3 . . ?
C11 C1 H1 119.3 . . ?
C11 C1 C4 121.3(7) . . ?
O1 C2 O3 125.5(9) . . ?
O1 C2 C33 119.7(8) . . ?
O3 C2 C33 114.7(7) . . ?
C40 N3 Zn01 123.8(8) . 1_654 ?
C40 N3 C45 116.0(9) . . ?
C45 N3 Zn01 118.3(8) . 1_654 ?
C14 N4 C18 119.9(8) . . ?
C14 N4 C26 117(5) . . ?
C18 N4 C26 121(5) . . ?
C55 N4 C14 120.9(9) . . ?
C55 N4 C18 118.9(10) . . ?
C5 C3 C44 116(2) . . ?
C36 C3 C5 130(2) . . ?
C36 C3 C44 113(2) . . ?
C1 C4 C22 122.5(7) . . ?
C12 C4 C1 117.5(7) . . ?
C12 C4 C22 120.0(7) . . ?
C15 C5 C3 118.2(13) . . ?
C15 C5 C17 116.7(7) . . ?
C15 C5 C52 126.2(19) . . ?
C17 C5 C3 125.0(13) . . ?
C17 C5 C52 117.1(19) . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C15 119.6(7) . . ?
C15 C6 H6 120.2 . . ?
C6 C7 N1 119.0(7) . . ?
C6 C7 C21 119.3(7) . . ?
C21 C7 N1 121.7(7) . . ?
C13 C8 H8 119.3 . . ?
C13 C8 C19 121.4(7) . . ?
C19 C8 H8 119.3 . . ?
C10 C9 H9 119.5 . . ?
C12 C9 H9 119.5 . . ?
C12 C9 C10 121.0(7) . . ?
C9 C10 N1 123.0(7) . . ?
C9 C10 C11 118.9(7) . . ?
C11 C10 N1 118.1(7) . . ?
C1 C11 C10 119.5(7) . . ?
C1 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C4 C12 H12 119.1 . . ?
C9 C12 C4 121.9(8) . . ?
C9 C12 H12 119.1 . . ?
C8 C13 N1 120.5(6) . . ?
C8 C13 C19 118.2(6) . 2_866 ?
C19 C13 N1 121.3(6) 2_866 . ?
C23 C14 N4 121.8(7) . . ?
C23 C14 C31 118.5(9) . . ?
C31 C14 N4 119.7(9) . . ?
C5 C15 C6 122.4(7) . . ?
C5 C15 H15 118.8 . . ?
C6 C15 H15 118.8 . . ?
C18 C16 H16 120.3 . . ?
C18 C16 C37 119.4(8) . . ?
C37 C16 H16 120.3 . . ?
C5 C17 H17 119.2 . . ?
C21 C17 C5 121.7(7) . . ?
C21 C17 H17 119.2 . . ?
C16 C18 N4 118.7(8) . . ?
C39 C18 N4 122.4(8) . . ?
C39 C18 C16 118.9(8) . . ?
C8 C19 C13 120.5(6) . 2_866 ?
C8 C19 H19 119.8 . . ?
C13 C19 H19 119.8 2_866 . ?
C23 C20 H20 119.3 . . ?
C23 C20 C33 121.3(8) . . ?
C33 C20 H20 119.3 . . ?
C7 C21 H21 119.8 . . ?
C17 C21 C7 120.3(7) . . ?
C17 C21 H21 119.8 . . ?
C14 C23 H23 119.7 . . ?
C20 C23 C14 120.6(7) . . ?
C20 C23 H23 119.7 . . ?
C31 C24 H24 119.2 . . ?
C31 C24 C33 121.7(7) . . ?
C33 C24 H24 119.2 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C30 120.0 . . ?
C30 C25 H25 120.0 . . ?
C25 C26 N4 95(6) . . ?
C27 C26 N4 144(6) . . ?
C27 C26 C25 120.00(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C14 C31 H31 119.9 . . ?
C24 C31 C14 120.2(9) . . ?
C24 C31 H31 119.9 . . ?
O2 C32 Zn01 65.9(5) . 1_565 ?
O2 C32 O4 121.7(8) . . ?
O2 C32 C35 119.8(9) . . ?
O4 C32 Zn01 56.4(4) . 1_565 ?
O4 C32 C35 118.5(9) . . ?
C35 C32 Zn01 171.3(7) . 1_565 ?
C20 C33 C2 120.2(8) . . ?
C24 C33 C2 122.2(7) . . ?
C24 C33 C20 117.7(8) . . ?
N2 C34 H34 119.3 . . ?
C36 C34 N2 121.3(18) . . ?
C36 C34 H34 119.3 . . ?
C37 C35 C32 120.2(8) . . ?
C41 C35 C32 121.5(8) . . ?
C41 C35 C37 118.3(8) . . ?
C3 C36 H36 117.3 . . ?
C34 C36 C3 125(2) . . ?
C34 C36 H36 117.3 . . ?
C16 C37 H37 118.9 . . ?
C35 C37 C16 122.3(8) . . ?
C35 C37 H37 118.9 . . ?
C40 C38 H38 121.2 . . ?
C40 C38 C22 117.6(9) . . ?
C22 C38 H38 121.2 . . ?
C18 C39 H39 120.1 . . ?
C18 C39 C41 119.8(9) . . ?
C41 C39 H39 120.1 . . ?
N3 C40 C38 125.4(10) . . ?
N3 C40 H40 117.3 . . ?
C38 C40 H40 117.3 . . ?
C35 C41 C39 121.2(9) . . ?
C35 C41 H41 119.4 . . ?
C39 C41 H41 119.4 . . ?
N2 C42 H42 116.8 . . ?
N2 C42 C44 126.4(15) . . ?
C44 C42 H42 116.8 . . ?
C45 C43 H43 119.5 . . ?
C22 C43 H43 119.5 . . ?
C22 C43 C45 121.0(9) . . ?
C3 C44 H44 121.0 . . ?
C42 C44 C3 118.0(17) . . ?
C42 C44 H44 121.0 . . ?
N3 C45 C43 123.2(10) . . ?
N3 C45 H45 118.4 . . ?
C43 C45 H45 118.4 . . ?
C48 N5 C46 120.0 . . ?
N5 C48 H48 120.0 . . ?
C49 C48 N5 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C22 120.0 . . ?
C22 C49 H49 120.0 . . ?
C38 C22 C4 119.5(7) . . ?
C43 C22 C4 123.7(7) . . ?
C43 C22 C38 116.5(8) . . ?
C49 C22 C4 116.9(9) . . ?
C47 C22 C4 123.1(9) . . ?
C47 C22 C49 120.0 . . ?
C22 C47 H47 120.0 . . ?
C46 C47 C22 120.0 . . ?
C46 C47 H47 120.0 . . ?
N5 C46 H46 120.0 . . ?
C47 C46 N5 120.0 . . ?
C47 C46 H46 120.0 . . ?
C50 N6 Zn01 122(2) . . ?
C54 N6 Zn01 122(3) . . ?
C54 N6 C50 116(3) . . ?
N6 C50 H50 120.2 . . ?
N6 C50 C51 120(3) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 123(3) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 C5 125(4) . . ?
C51 C52 C53 118(4) . . ?
C53 C52 C5 114(3) . . ?
C52 C53 H53 121.8 . . ?
C52 C53 C54 116(3) . . ?
C54 C53 H53 121.8 . . ?
N6 C54 C53 125(3) . . ?
N6 C54 H54 117.3 . . ?
C53 C54 H54 117.3 . . ?
N4 C55 C60 122.1(12) . . ?
C56 C55 N4 118.9(12) . . ?
C56 C55 C60 119.0(11) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(11) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(11) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 121.2 . . ?
C59 C58 C57 117.6(12) . . ?
C59 C58 H58 121.2 . . ?
C58 C59 H59 118.1 . . ?
C58 C59 C60 123.7(12) . . ?
C60 C59 H59 118.1 . . ?
C55 C60 H60 120.5 . . ?
C59 C60 C55 119.0(11) . . ?
C59 C60 H60 120.5 . . ?

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
Zn01 O2 C32 O4 -8.5(9) 1_565 . . . ?
Zn01 O2 C32 C35 172.6(8) 1_565 . . . ?
Zn01 O3 C2 O1 5.2(13) . . . . ?
Zn01 O3 C2 C33 -178.2(5) . . . . ?
Zn01 N2 C34 C36 173.2(12) . . . . ?
Zn01 N2 C42 C44 -167.7(14) . . . . ?
Zn01 O4 C32 O2 9.3(10) 1_565 . . . ?
Zn01 O4 C32 C35 -171.7(7) 1_565 . . . ?
Zn01 N3 C40 C38 -162.8(11) 1_654 . . . ?
Zn01 N3 C45 C43 162.9(10) 1_654 . . . ?
Zn01 N5 C48 C49 173(2) 1_654 . . . ?
Zn01 N5 C46 C47 -173(2) 1_654 . . . ?
Zn01 N6 C50 C51 -179(2) . . . . ?
Zn01 N6 C54 C53 176.7(18) . . . . ?
O1 C2 C33 C20 168.5(7) . . . . ?
O1 C2 C33 C24 -11.9(11) . . . . ?
O2 C32 C35 C37 -4.0(14) . . . . ?
O2 C32 C35 C41 175.4(10) . . . . ?
N1 C7 C21 C17 178.3(7) . . . . ?
N1 C10 C11 C1 179.0(6) . . . . ?
O3 C2 C33 C20 -8.2(11) . . . . ?
O3 C2 C33 C24 171.4(8) . . . . ?
N2 C34 C36 C3 -8(3) . . . . ?
N2 C42 C44 C3 6(3) . . . . ?
O4 C32 C35 C37 177.1(9) . . . . ?
O4 C32 C35 C41 -3.5(14) . . . . ?
C1 C4 C12 C9 1.9(11) . . . . ?
C1 C4 C22 C38 28.5(12) . . . . ?
C1 C4 C22 C43 -145.1(10) . . . . ?
C1 C4 C22 C49 176.0(13) . . . . ?
C1 C4 C22 C47 -2.0(19) . . . . ?
N4 C14 C23 C20 179.2(8) . . . . ?
N4 C14 C31 C24 -179.4(8) . . . . ?
N4 C18 C39 C41 -175.9(10) . . . . ?
N4 C26 C27 C28 172(13) . . . . ?
N4 C55 C56 C57 -178.8(15) . . . . ?
N4 C55 C60 C59 179.4(15) . . . . ?
C3 C5 C15 C6 178.1(17) . . . . ?
C3 C5 C17 C21 -178.7(18) . . . . ?
C4 C1 C11 C10 1.4(11) . . . . ?
C4 C22 C47 C46 178.0(12) . . . . ?
C5 C3 C36 C34 179(2) . . . . ?
C5 C3 C44 C42 -178.2(19) . . . . ?
C5 C17 C21 C7 1.5(12) . . . . ?
C5 C52 C53 C54 -176(3) . . . . ?
C6 C7 C21 C17 -0.3(12) . . . . ?
C7 N1 C10 C9 121.0(9) . . . . ?
C7 N1 C10 C11 -58.6(10) . . . . ?
C7 N1 C13 C8 159.0(8) . . . . ?
C7 N1 C13 C19 -22.4(12) . . . 2_866 ?
C7 C6 C15 C5 0.1(12) . . . . ?
C9 C10 C11 C1 -0.6(11) . . . . ?
C10 N1 C7 C6 -41.6(11) . . . . ?
C10 N1 C7 C21 139.9(8) . . . . ?
C10 N1 C13 C8 -24.6(11) . . . . ?
C10 N1 C13 C19 154.0(8) . . . 2_866 ?
C10 C9 C12 C4 -1.2(12) . . . . ?
C11 C1 C4 C12 -1.9(11) . . . . ?
C11 C1 C4 C22 -179.3(7) . . . . ?
C12 C4 C22 C38 -148.8(9) . . . . ?
C12 C4 C22 C43 37.6(13) . . . . ?
C12 C4 C22 C49 -1.3(15) . . . . ?
C12 C4 C22 C47 -179.3(17) . . . . ?
C12 C9 C10 N1 -179.0(7) . . . . ?
C12 C9 C10 C11 0.6(12) . . . . ?
C13 N1 C7 C6 134.9(8) . . . . ?
C13 N1 C7 C21 -43.7(12) . . . . ?
C13 N1 C10 C9 -55.5(11) . . . . ?
C13 N1 C10 C11 124.9(8) . . . . ?
C13 C8 C19 C13 0.2(13) . . . 2_866 ?
C14 N4 C18 C16 134.3(10) . . . . ?
C14 N4 C18 C39 -46.9(14) . . . . ?
C14 N4 C26 C25 118(3) . . . . ?
C14 N4 C26 C27 -55(11) . . . . ?
C14 N4 C55 C56 -55.4(16) . . . . ?
C14 N4 C55 C60 124.2(13) . . . . ?
C15 C5 C17 C21 -1.8(11) . . . . ?
C15 C5 C52 C51 -150(3) . . . . ?
C15 C5 C52 C53 9(5) . . . . ?
C15 C6 C7 N1 -179.1(7) . . . . ?
C15 C6 C7 C21 -0.5(12) . . . . ?
C16 C18 C39 C41 2.9(17) . . . . ?
C17 C5 C15 C6 1.0(11) . . . . ?
C17 C5 C52 C51 32(5) . . . . ?
C17 C5 C52 C53 -169(2) . . . . ?
C18 N4 C14 C23 -21.0(13) . . . . ?
C18 N4 C14 C31 159.4(8) . . . . ?
C18 N4 C26 C25 -79(4) . . . . ?
C18 N4 C26 C27 108(9) . . . . ?
C18 N4 C55 C56 117.2(12) . . . . ?
C18 N4 C55 C60 -63.2(17) . . . . ?
C18 C16 C37 C35 -4.0(15) . . . . ?
C18 C39 C41 C35 -2.8(18) . . . . ?
C19 C8 C13 N1 178.5(8) . . . . ?
C19 C8 C13 C19 -0.2(13) . . . 2_866 ?
C23 C14 C31 C24 1.0(13) . . . . ?
C23 C20 C33 C2 -178.6(7) . . . . ?
C23 C20 C33 C24 1.8(12) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 N4 C14 C23 142(4) . . . . ?
C26 N4 C14 C31 -37(4) . . . . ?
C26 N4 C18 C16 -28(4) . . . . ?
C26 N4 C18 C39 151(4) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 N4 -175(7) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C31 C14 C23 C20 -1.2(13) . . . . ?
C31 C24 C33 C2 178.4(8) . . . . ?
C31 C24 C33 C20 -2.0(12) . . . . ?
C32 C35 C37 C16 -176.5(9) . . . . ?
C32 C35 C41 C39 179.9(10) . . . . ?
C33 C20 C23 C14 -0.3(13) . . . . ?
C33 C24 C31 C14 0.6(13) . . . . ?
C34 N2 C42 C44 -6(3) . . . . ?
C36 C3 C5 C15 0(4) . . . . ?
C36 C3 C5 C17 176(2) . . . . ?
C36 C3 C44 C42 -5(3) . . . . ?
C37 C16 C18 N4 179.2(9) . . . . ?
C37 C16 C18 C39 0.3(16) . . . . ?
C37 C35 C41 C39 -0.7(16) . . . . ?
C40 N3 C45 C43 -2(2) . . . . ?
C40 C38 C22 C4 -179.0(10) . . . . ?
C40 C38 C22 C43 -5.0(15) . . . . ?
C41 C35 C37 C16 4.1(15) . . . . ?
C42 N2 C34 C36 7(3) . . . . ?
C44 C3 C5 C15 171.3(18) . . . . ?
C44 C3 C5 C17 -12(3) . . . . ?
C44 C3 C36 C34 7(4) . . . . ?
C45 N3 C40 C38 1(2) . . . . ?
C45 C43 C22 C4 178.1(10) . . . . ?
C45 C43 C22 C38 4.4(16) . . . . ?
N5 C48 C49 C22 0.0 . . . . ?
C48 N5 C46 C47 0.0 . . . . ?
C48 C49 C22 C4 -178.1(11) . . . . ?
C48 C49 C22 C47 0.0 . . . . ?
C49 C22 C47 C46 0.0 . . . . ?
C22 C4 C12 C9 179.3(7) . . . . ?
C22 C38 C40 N3 2(2) . . . . ?
C22 C43 C45 N3 -1(2) . . . . ?
C22 C47 C46 N5 0.0 . . . . ?
C46 N5 C48 C49 0.0 . . . . ?
N6 C50 C51 C52 -9(5) . . . . ?
C50 N6 C54 C53 -8(4) . . . . ?
C50 C51 C52 C5 172(3) . . . . ?
C50 C51 C52 C53 14(6) . . . . ?
C51 C52 C53 C54 -15(5) . . . . ?
C52 C5 C15 C6 -177(3) . . . . ?
C52 C5 C17 C21 176(2) . . . . ?
C52 C53 C54 N6 13(4) . . . . ?
C54 N6 C50 C51 6(4) . . . . ?
C55 N4 C14 C23 151.6(10) . . . . ?
C55 N4 C14 C31 -28.1(14) . . . . ?
C55 N4 C18 C16 -38.4(15) . . . . ?
C55 N4 C18 C39 140.4(12) . . . . ?
C55 C56 C57 C58 -1.5(17) . . . . ?
C56 C55 C60 C59 -1.0(17) . . . . ?
C56 C57 C58 C59 0.7(18) . . . . ?
C57 C58 C59 C60 -0.2(19) . . . . ?
C58 C59 C60 C55 0.3(19) . . . . ?
C60 C55 C56 C57 1.6(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 65 electrons were 
found in a volume of 368Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1 C2H6O per Asym. Unit 
which account for 52 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.039 0.000 312.3 57.1 '2 C2H6O'
2 0.351 0.795 0.517 27.6 3.9 ?
3 0.649 0.205 0.483 27.6 3.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57088
2 0.42912

# start Validation Reply Form
_vrf_CHEMW01_0826jsy10521_0m_5_sq 
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE: This is due to the poor compatibility between the twin and mask 
programs in olex2. The reported value is correct.
;
_vrf_DENSD01_0826jsy10521_0m_5_sq 
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: This is due to the poor compatibility between the twin and mask 
programs in olex2. The reported density is correct.
;
_vrf_PLAT046_0826jsy10521_0m_5_sq 
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      1.315 Check 
RESPONSE: This is due to the poor compatibility between the twin and mask 
programs in olex2. The reported values are correct.
;
####################################################################### 
# 
# 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_cp-co_a
_database_code_depnum_ccdc_archive 'CCDC 2535285'
loop_
_audit_author_name
_audit_author_address
'Jian Su'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2026-05-25 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;
_audit_creation_date             2026-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.04.07 svn.r39635298 for OlexSys, GUI svn.r7533)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H35 Co N4 O6, C3 H7 N O, 0.5[C2H6O]'
_chemical_formula_sum            'C49 H45 Co N5 O7.50'
_chemical_formula_weight         882.83
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7692(10)
_cell_length_b                   14.7698(18)
_cell_length_c                   16.349(2)
_cell_angle_alpha                95.774(4)
_cell_angle_beta                 101.826(3)
_cell_angle_gamma                101.466(3)
_cell_volume                     2238.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0866 after correction.
The Ratio of minimum to maximum transmission is 0.8767.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod-shaped
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40755
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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                   'Mo K????>1 radiation'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6317
_reflns_number_total             9180
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       
'Bruker APEX4 2023.1; omega scans, 0.5????>0 step, 10 s exposure'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+0.4466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46)
1.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.40693(4) 0.78382(3) 0.23297(3) 0.02325(12) Uani 1 1 d . . . . .
O1 O 0.3043(2) 0.65072(13) 0.23707(13) 0.0295(5) Uani 1 1 d . . . . .
O2 O 0.0700(2) 0.64708(14) 0.20931(15) 0.0363(5) Uani 1 1 d . . . . .
O3 O -0.3860(2) -0.02454(17) 0.36425(15) 0.0452(6) Uani 1 1 d . . . . .
O4 O -0.4783(2) -0.08465(13) 0.22818(13) 0.0293(5) Uani 1 1 d . . . . .
O5 O 0.3976(2) 0.83492(15) 0.35971(14) 0.0350(5) Uani 1 1 d . . . . .
H5A H 0.466103 0.884562 0.379752 0.053 Uiso 1 1 d R U . . .
H5B H 0.318841 0.854637 0.358152 0.053 Uiso 1 1 d R U . . .
O6 O 0.2008(2) 0.81525(15) 0.18596(14) 0.0330(5) Uani 1 1 d . . . . .
H6A H 0.132711 0.767388 0.186458 0.050 Uiso 1 1 d R U . . .
H6B H 0.188139 0.859656 0.220961 0.050 Uiso 1 1 d R U . . .
N1 N 0.5998(2) 0.74475(16) 0.29036(15) 0.0252(5) Uani 1 1 d . . . . .
N2 N 1.3483(3) 0.61383(19) 0.57786(15) 0.0317(6) Uani 1 1 d . . . . .
N3 N 1.4187(2) 0.74864(16) 1.10483(15) 0.0260(5) Uani 1 1 d . . . . .
N4 N 0.0657(3) 0.21034(17) 0.18694(18) 0.0349(6) Uani 1 1 d . . . . .
C1 C 0.5940(3) 0.6917(2) 0.35197(19) 0.0303(7) Uani 1 1 d . . . . .
H1 H 0.502997 0.667529 0.362930 0.036 Uiso 1 1 calc R U . . .
C2 C 0.7130(3) 0.6705(2) 0.40008(19) 0.0289(7) Uani 1 1 d . . . . .
H2 H 0.703046 0.633461 0.443680 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8490(3) 0.70330(19) 0.38505(18) 0.0250(6) Uani 1 1 d . . . . .
C4 C 0.8532(3) 0.7566(2) 0.3202(2) 0.0350(7) Uani 1 1 d . . . . .
H4 H 0.941987 0.780207 0.306321 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7283(3) 0.7753(2) 0.2759(2) 0.0343(7) Uani 1 1 d . . . . .
H5 H 0.734884 0.812540 0.232096 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9798(3) 0.6829(2) 0.43694(18) 0.0250(6) Uani 1 1 d . . . . .
C7 C 0.9773(3) 0.6440(2) 0.5109(2) 0.0340(7) Uani 1 1 d . . . . .
H7 H 0.890640 0.632552 0.529862 0.041 Uiso 1 1 calc R U . . .
C8 C 1.0973(3) 0.6216(2) 0.5573(2) 0.0346(7) Uani 1 1 d . . . . .
H8 H 1.092310 0.594368 0.607086 0.041 Uiso 1 1 calc R U . . .
C9 C 1.2254(3) 0.6389(2) 0.53131(19) 0.0279(6) Uani 1 1 d . . . . .
C10 C 1.2307(3) 0.6799(2) 0.4593(2) 0.0365(8) Uani 1 1 d . . . . .
H10 H 1.318427 0.693810 0.441720 0.044 Uiso 1 1 calc R U . . .
C11 C 1.1093(3) 0.7005(2) 0.4128(2) 0.0332(7) Uani 1 1 d . . . . .
H11 H 1.114500 0.727558 0.362914 0.040 Uiso 1 1 calc R U . . .
C12 C 1.3761(3) 0.6346(2) 0.66790(18) 0.0275(7) Uani 1 1 d . . . . .
C13 C 1.3740(3) 0.5650(2) 0.71904(19) 0.0306(7) Uani 1 1 d . . . . .
H13 H 1.360475 0.501672 0.694857 0.037 Uiso 1 1 calc R U . . .
C14 C 1.3917(3) 0.5880(2) 0.80531(18) 0.0286(7) Uani 1 1 d . . . . .
H14 H 1.391075 0.540030 0.839949 0.034 Uiso 1 1 calc R U . . .
C15 C 1.4102(3) 0.6799(2) 0.84231(18) 0.0261(6) Uani 1 1 d . . . . .
C16 C 1.4148(3) 0.7486(2) 0.79018(19) 0.0316(7) Uani 1 1 d . . . . .
H16 H 1.429171 0.812044 0.814221 0.038 Uiso 1 1 calc R U . . .
C17 C 1.3988(3) 0.7266(2) 0.70393(19) 0.0321(7) Uani 1 1 d . . . . .
H17 H 1.403354 0.774736 0.669513 0.039 Uiso 1 1 calc R U . . .
C18 C 1.4174(3) 0.7040(2) 0.93346(19) 0.0280(6) Uani 1 1 d . . . . .
C19 C 1.4761(3) 0.6548(2) 0.99448(19) 0.0336(7) Uani 1 1 d . . . . .
H19 H 1.517894 0.604821 0.978701 0.040 Uiso 1 1 calc R U . . .
C20 C 1.4738(3) 0.6782(2) 1.0776(2) 0.0337(7) Uani 1 1 d . . . . .
H20 H 1.513330 0.642698 1.117840 0.040 Uiso 1 1 calc R U . . .
C21 C 1.3646(3) 0.7973(2) 1.0466(2) 0.0335(7) Uani 1 1 d . . . . .
H21 H 1.326554 0.848274 1.064498 0.040 Uiso 1 1 calc R U . . .
C22 C 1.3611(3) 0.7774(2) 0.9623(2) 0.0337(7) Uani 1 1 d . . . . .
H22 H 1.320273 0.813901 0.923481 0.040 Uiso 1 1 calc R U . . .
C23 C 1.4237(3) 0.5574(2) 0.53831(17) 0.0245(6) Uani 1 1 d . . . . .
C24 C 1.5604(3) 0.5515(2) 0.57911(18) 0.0255(6) Uani 1 1 d . . . . .
H24 H 1.603475 0.586802 0.633359 0.031 Uiso 1 1 calc R U . . .
C25 C 1.3646(3) 0.5056(2) 0.45848(18) 0.0247(6) Uani 1 1 d . . . . .
H25 H 1.271723 0.509154 0.429044 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1737(3) 0.60841(19) 0.22228(18) 0.0246(6) Uani 1 1 d . . . . .
C27 C 0.1462(3) 0.50500(19) 0.21899(18) 0.0246(6) Uani 1 1 d . . . . .
C28 C 0.2537(3) 0.4575(2) 0.21048(18) 0.0257(6) Uani 1 1 d . . . . .
H28 H 0.346636 0.492299 0.210589 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2286(3) 0.3619(2) 0.20196(19) 0.0282(7) Uani 1 1 d . . . . .
H29 H 0.304397 0.331811 0.196826 0.034 Uiso 1 1 calc R U . . .
C30 C 0.0923(3) 0.3081(2) 0.2007(2) 0.0283(6) Uani 1 1 d . . . . .
C31 C -0.0149(3) 0.3553(2) 0.2117(2) 0.0341(7) Uani 1 1 d . . . . .
H31 H -0.107121 0.320696 0.213284 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0118(3) 0.4517(2) 0.2203(2) 0.0320(7) Uani 1 1 d . . . . .
H32 H -0.062829 0.482217 0.227145 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1488(3) 0.1637(2) 0.1411(2) 0.0335(7) Uani 1 1 d . . . . .
C34 C 0.1651(4) 0.1851(2) 0.0627(2) 0.0459(9) Uani 1 1 d . . . . .
H34 H 0.122185 0.231645 0.038742 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2441(4) 0.1386(3) 0.0193(3) 0.0538(10) Uani 1 1 d . . . . .
H35 H 0.256797 0.154064 -0.034091 0.065 Uiso 1 1 calc R U . . .
C36 C 0.3044(4) 0.0702(3) 0.0528(3) 0.0528(10) Uani 1 1 d . . . . .
H36 H 0.357830 0.038201 0.022291 0.063 Uiso 1 1 calc R U . . .
C37 C 0.2877(4) 0.0481(3) 0.1298(3) 0.0489(10) Uani 1 1 d . . . . .
H37 H 0.329214 0.000467 0.152680 0.059 Uiso 1 1 calc R U . . .
C38 C 0.2098(4) 0.0951(2) 0.1750(2) 0.0430(8) Uani 1 1 d . . . . .
H38 H 0.198756 0.080108 0.228802 0.052 Uiso 1 1 calc R U . . .
C39 C -0.0480(3) 0.1536(2) 0.2129(2) 0.0304(7) Uani 1 1 d . . . . .
C40 C -0.1360(3) 0.0771(2) 0.1568(2) 0.0344(7) Uani 1 1 d . . . . .
H40 H -0.120285 0.064071 0.101859 0.041 Uiso 1 1 calc R U . . .
C41 C -0.2469(3) 0.0200(2) 0.1814(2) 0.0337(7) Uani 1 1 d . . . . .
H41 H -0.307515 -0.031477 0.142501 0.040 Uiso 1 1 calc R U . . .
C42 C -0.2704(3) 0.0368(2) 0.2614(2) 0.0274(6) Uani 1 1 d . . . . .
C43 C -0.1818(3) 0.1134(2) 0.3170(2) 0.0332(7) Uani 1 1 d . . . . .
H43 H -0.196650 0.126194 0.372268 0.040 Uiso 1 1 calc R U . . .
C44 C -0.0719(3) 0.1712(2) 0.2925(2) 0.0335(7) Uani 1 1 d . . . . .
H44 H -0.012623 0.223510 0.331014 0.040 Uiso 1 1 calc R U . . .
C45 C -0.3875(3) -0.0285(2) 0.2875(2) 0.0302(7) Uani 1 1 d . . . . .
O7 O 0.1618(3) 0.92584(19) 0.32533(19) 0.0595(8) Uani 1 1 d . . . . .
N5 N 0.2070(4) 1.0550(3) 0.4202(2) 0.0708(11) Uani 1 1 d . . . . .
C46 C 0.1210(5) 0.9799(3) 0.3698(3) 0.0661(12) Uani 1 1 d . . . . .
H46 H 0.021490 0.968321 0.368865 0.079 Uiso 1 1 calc R U . . .
C47 C 0.3547(6) 1.0785(5) 0.4243(4) 0.113(2) Uani 1 1 d . . . . .
H47A H 0.406246 1.055082 0.472693 0.169 Uiso 1 1 calc R U . . .
H47B H 0.387248 1.146514 0.430792 0.169 Uiso 1 1 calc R U . . .
H47C H 0.373913 1.050183 0.372152 0.169 Uiso 1 1 calc R U . . .
C48 C 0.1491(7) 1.1092(5) 0.4770(3) 0.114(2) Uani 1 1 d . . . . .
H48A H 0.045709 1.083600 0.467933 0.171 Uiso 1 1 calc R U . . .
H48B H 0.165723 1.174194 0.466374 0.171 Uiso 1 1 calc R U . . .
H48C H 0.196402 1.106866 0.535483 0.171 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.036(2) . ?
Co1 O4 2.059(2) 1_665 ?
Co1 O5 2.159(2) . ?
Co1 O6 2.1614(19) . ?
Co1 N1 2.140(2) . ?
Co1 N3 2.139(2) 1_454 ?
O1 C26 1.267(3) . ?
O2 C26 1.250(3) . ?
O3 C45 1.248(4) . ?
O4 C45 1.268(3) . ?
O5 H5A 0.8716 . ?
O5 H5B 0.8715 . ?
O6 H6A 0.8709 . ?
O6 H6B 0.8708 . ?
N1 C1 1.340(4) . ?
N1 C5 1.324(4) . ?
N2 C9 1.421(3) . ?
N2 C12 1.431(4) . ?
N2 C23 1.409(3) . ?
N3 C20 1.341(4) . ?
N3 C21 1.336(4) . ?
N4 C30 1.401(4) . ?
N4 C33 1.436(4) . ?
N4 C39 1.419(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(4) . ?
C3 C4 1.384(4) . ?
C3 C6 1.484(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 C11 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 C17 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 C16 1.389(4) . ?
C15 C18 1.481(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 C22 1.394(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.372(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(4) 2_866 ?
C25 H25 0.9500 . ?
C26 C27 1.491(4) . ?
C27 C28 1.395(4) . ?
C27 C32 1.395(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(4) . ?
C30 C31 1.399(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(5) . ?
C33 C38 1.380(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(4) . ?
C39 C44 1.377(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C42 C43 1.393(4) . ?
C42 C45 1.505(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(4) . ?
C44 H44 0.9500 . ?
O7 C46 1.206(5) . ?
N5 C46 1.332(5) . ?
N5 C47 1.402(6) . ?
N5 C48 1.439(6) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 176.48(8) . 1_665 ?
O1 Co1 O5 94.00(8) . . ?
O1 Co1 O6 89.03(8) . . ?
O1 Co1 N1 86.24(8) . . ?
O1 Co1 N3 91.79(9) . 1_454 ?
O4 Co1 O5 87.52(8) 1_665 . ?
O4 Co1 O6 94.16(8) 1_665 . ?
O4 Co1 N1 90.71(8) 1_665 . ?
O4 Co1 N3 86.83(9) 1_665 1_454 ?
O5 Co1 O6 89.32(8) . . ?
N1 Co1 O5 86.16(9) . . ?
N1 Co1 O6 173.21(9) . . ?
N3 Co1 O5 173.74(9) 1_454 . ?
N3 Co1 O6 88.40(8) 1_454 . ?
N3 Co1 N1 96.61(9) 1_454 . ?
C26 O1 Co1 134.05(19) . . ?
C45 O4 Co1 128.1(2) . 1_445 ?
Co1 O5 H5A 109.5 . . ?
Co1 O5 H5B 109.4 . . ?
H5A O5 H5B 104.4 . . ?
Co1 O6 H6A 109.4 . . ?
Co1 O6 H6B 109.5 . . ?
H6A O6 H6B 104.5 . . ?
C1 N1 Co1 117.67(18) . . ?
C5 N1 Co1 125.6(2) . . ?
C5 N1 C1 116.4(2) . . ?
C9 N2 C12 116.5(2) . . ?
C23 N2 C9 121.2(2) . . ?
C23 N2 C12 121.4(2) . . ?
C20 N3 Co1 124.2(2) . 1_656 ?
C21 N3 Co1 119.02(19) . 1_656 ?
C21 N3 C20 116.7(3) . . ?
C30 N4 C33 120.6(2) . . ?
C30 N4 C39 122.0(2) . . ?
C39 N4 C33 117.3(2) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C6 121.4(3) . . ?
C4 C3 C2 115.9(3) . . ?
C4 C3 C6 122.7(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 124.2(3) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C7 C6 C3 121.7(3) . . ?
C11 C6 C3 121.1(3) . . ?
C11 C6 C7 117.2(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 N2 120.2(3) . . ?
C10 C9 N2 120.9(3) . . ?
C10 C9 C8 119.0(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 H11 119.1 . . ?
C10 C11 C6 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C13 C12 N2 122.0(3) . . ?
C17 C12 N2 118.3(3) . . ?
C17 C12 C13 119.6(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C18 121.5(3) . . ?
C16 C15 C14 117.9(3) . . ?
C16 C15 C18 120.6(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C16 120.0(3) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C15 123.1(3) . . ?
C19 C18 C22 116.2(3) . . ?
C22 C18 C15 120.7(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
N3 C20 C19 123.3(3) . . ?
N3 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
N3 C21 H21 118.3 . . ?
N3 C21 C22 123.4(3) . . ?
C22 C21 H21 118.3 . . ?
C18 C22 H22 119.9 . . ?
C21 C22 C18 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C24 C23 N2 120.2(3) . . ?
C24 C23 C25 118.0(2) . . ?
C25 C23 N2 121.8(2) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(3) . 2_866 ?
C25 C24 H24 119.5 2_866 . ?
C23 C25 C24 121.1(2) . 2_866 ?
C23 C25 H25 119.5 . . ?
C24 C25 H25 119.5 2_866 . ?
O1 C26 C27 115.8(2) . . ?
O2 C26 O1 124.7(3) . . ?
O2 C26 C27 119.5(2) . . ?
C28 C27 C26 120.5(2) . . ?
C32 C27 C26 121.9(2) . . ?
C32 C27 C28 117.5(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.7(3) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
N4 C30 C29 120.3(3) . . ?
C31 C30 N4 121.9(3) . . ?
C31 C30 C29 117.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C34 C33 N4 120.7(3) . . ?
C38 C33 N4 119.4(3) . . ?
C38 C33 C34 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 119.6(4) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 N4 118.9(3) . . ?
C44 C39 N4 121.8(3) . . ?
C44 C39 C40 119.3(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 118.6(3) . . ?
C41 C42 C45 120.0(3) . . ?
C43 C42 C45 121.4(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 120.6(3) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
O3 C45 O4 125.7(3) . . ?
O3 C45 C42 118.3(3) . . ?
O4 C45 C42 115.9(3) . . ?
C46 N5 C47 121.8(4) . . ?
C46 N5 C48 119.2(5) . . ?
C47 N5 C48 118.8(5) . . ?
O7 C46 N5 124.1(5) . . ?
O7 C46 H46 118.0 . . ?
N5 C46 H46 118.0 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
N5 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
Co1 O1 C26 O2 -8.9(5) . . . . ?
Co1 O1 C26 C27 169.82(19) . . . . ?
Co1 O4 C45 O3 -28.1(4) 1_445 . . . ?
Co1 O4 C45 C42 150.26(19) 1_445 . . . ?
Co1 N1 C1 C2 -172.6(2) . . . . ?
Co1 N1 C5 C4 172.9(2) . . . . ?
Co1 N3 C20 C19 177.8(2) 1_656 . . . ?
Co1 N3 C21 C22 -177.0(2) 1_656 . . . ?
O1 C26 C27 C28 -16.1(4) . . . . ?
O1 C26 C27 C32 166.9(3) . . . . ?
O2 C26 C27 C28 162.7(3) . . . . ?
O2 C26 C27 C32 -14.3(4) . . . . ?
N1 C1 C2 C3 -1.1(5) . . . . ?
N2 C9 C10 C11 177.5(3) . . . . ?
N2 C12 C13 C14 -175.5(2) . . . . ?
N2 C12 C17 C16 175.0(2) . . . . ?
N2 C23 C24 C25 178.7(3) . . . 2_866 ?
N2 C23 C25 C24 -178.7(3) . . . 2_866 ?
N3 C21 C22 C18 -0.8(5) . . . . ?
N4 C30 C31 C32 -176.2(3) . . . . ?
N4 C33 C34 C35 -179.3(3) . . . . ?
N4 C33 C38 C37 178.5(3) . . . . ?
N4 C39 C40 C41 179.2(3) . . . . ?
N4 C39 C44 C43 -178.5(3) . . . . ?
C1 N1 C5 C4 -0.6(5) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C6 178.9(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C2 C3 C6 C7 -10.7(4) . . . . ?
C2 C3 C6 C11 168.2(3) . . . . ?
C3 C4 C5 N1 -0.6(5) . . . . ?
C3 C6 C7 C8 177.4(3) . . . . ?
C3 C6 C11 C10 -178.4(3) . . . . ?
C4 C3 C6 C7 168.2(3) . . . . ?
C4 C3 C6 C11 -12.9(4) . . . . ?
C5 N1 C1 C2 1.5(4) . . . . ?
C6 C3 C4 C5 -178.1(3) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C6 C11 C10 0.5(5) . . . . ?
C7 C8 C9 N2 -178.5(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C9 N2 C12 C13 116.9(3) . . . . ?
C9 N2 C12 C17 -60.0(4) . . . . ?
C9 N2 C23 C24 164.9(3) . . . . ?
C9 N2 C23 C25 -15.6(4) . . . . ?
C9 C10 C11 C6 1.2(5) . . . . ?
C11 C6 C7 C8 -1.6(5) . . . . ?
C12 N2 C9 C8 -43.1(4) . . . . ?
C12 N2 C9 C10 137.5(3) . . . . ?
C12 N2 C23 C24 -26.3(4) . . . . ?
C12 N2 C23 C25 153.2(3) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C12 C17 C16 -2.0(4) . . . . ?
C13 C14 C15 C16 -1.9(4) . . . . ?
C13 C14 C15 C18 175.0(2) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C14 C15 C18 C19 33.0(4) . . . . ?
C14 C15 C18 C22 -145.5(3) . . . . ?
C15 C16 C17 C12 0.7(4) . . . . ?
C15 C18 C19 C20 -177.2(3) . . . . ?
C15 C18 C22 C21 178.1(3) . . . . ?
C16 C15 C18 C19 -150.3(3) . . . . ?
C16 C15 C18 C22 31.2(4) . . . . ?
C17 C12 C13 C14 1.3(4) . . . . ?
C18 C15 C16 C17 -175.7(3) . . . . ?
C18 C19 C20 N3 -1.0(5) . . . . ?
C19 C18 C22 C21 -0.5(5) . . . . ?
C20 N3 C21 C22 1.2(5) . . . . ?
C21 N3 C20 C19 -0.2(5) . . . . ?
C22 C18 C19 C20 1.4(5) . . . . ?
C23 N2 C9 C8 126.2(3) . . . . ?
C23 N2 C9 C10 -53.1(4) . . . . ?
C23 N2 C12 C13 -52.4(4) . . . . ?
C23 N2 C12 C17 130.7(3) . . . . ?
C24 C23 C25 C24 0.8(5) . . . 2_866 ?
C25 C23 C24 C25 -0.8(5) . . . 2_866 ?
C26 C27 C28 C29 -175.8(3) . . . . ?
C26 C27 C32 C31 175.8(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C27 C32 C31 -1.3(5) . . . . ?
C28 C29 C30 N4 176.2(3) . . . . ?
C28 C29 C30 C31 -2.4(5) . . . . ?
C29 C30 C31 C32 2.4(5) . . . . ?
C30 N4 C33 C34 -51.6(4) . . . . ?
C30 N4 C33 C38 130.0(3) . . . . ?
C30 N4 C39 C40 134.1(3) . . . . ?
C30 N4 C39 C44 -47.1(4) . . . . ?
C30 C31 C32 C27 -0.5(5) . . . . ?
C32 C27 C28 C29 1.3(4) . . . . ?
C33 N4 C30 C29 -25.7(4) . . . . ?
C33 N4 C30 C31 152.8(3) . . . . ?
C33 N4 C39 C40 -42.4(4) . . . . ?
C33 N4 C39 C44 136.4(3) . . . . ?
C33 C34 C35 C36 1.1(6) . . . . ?
C34 C33 C38 C37 0.1(5) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C36 C37 C38 C33 0.5(5) . . . . ?
C38 C33 C34 C35 -0.9(5) . . . . ?
C39 N4 C30 C29 157.9(3) . . . . ?
C39 N4 C30 C31 -23.6(5) . . . . ?
C39 N4 C33 C34 124.9(3) . . . . ?
C39 N4 C33 C38 -53.5(4) . . . . ?
C39 C40 C41 C42 -1.0(5) . . . . ?
C40 C39 C44 C43 0.3(5) . . . . ?
C40 C41 C42 C43 1.0(5) . . . . ?
C40 C41 C42 C45 -177.5(3) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C41 C42 C45 O3 164.0(3) . . . . ?
C41 C42 C45 O4 -14.5(4) . . . . ?
C42 C43 C44 C39 -0.4(5) . . . . ?
C43 C42 C45 O3 -14.5(4) . . . . ?
C43 C42 C45 O4 167.1(3) . . . . ?
C44 C39 C40 C41 0.3(5) . . . . ?
C45 C42 C43 C44 178.2(3) . . . . ?
C47 N5 C46 O7 1.3(8) . . . . ?
C48 N5 C46 O7 -173.6(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 55 electrons were 
found in a volume of 250Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5 C2H6O per Asym. Unit 
which account for 26 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 1.000 221.5 53.0 '1 C2H6O'
2 0.270 0.249 0.351 14.0 1.0 ?
3 0.730 0.751 0.649 14.0 1.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
