# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ZnMOF
_database_code_depnum_ccdc_archive 'CCDC 2220213'
loop_
_audit_author_name
_audit_author_address
'David Turner'
;Monash University
Australia
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H44 N3 O7 Zn2, Cl, 2.5(C3H7NO), 6.5(H2O)'
_chemical_formula_sum            'C55.50 H74.50 Cl N5.50 O16 Zn2'
_chemical_formula_weight         1240.89
_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 0.0035 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 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3120 1.4669 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   30.933(4)
_cell_length_b                   30.933(4)
_cell_length_c                   74.300(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     61568(21)
_cell_formula_units_Z            36
_cell_measurement_reflns_used    233727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      0.937
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  'Not provided by XDS'
_exptl_absorpt_correction_T_min  'Not provided by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS, (Kabsch, 1993)'
_exptl_absorpt_special_details   
;
Whilst XDS conducts an absorption correction, T values are not provided.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             23436
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            233727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.937
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Dectris EIGER 16M'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX2, Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7479
_reflns_number_total             12064
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       ASGUI
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         12064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.1022
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3061
_refine_ls_wR_factor_ref         0.3322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(Zn2B)=1-FVAR(1)
 Sof(Zn2A)=FVAR(1)
3.a Rotating group:
 O4(H4A,H4B)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4C,H4D), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C21(H21A,H21B), C35(H35A,H35B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C10(H10), C9(H9), C19(H19), C18(H18), C16(H16), C15(H15),
 C26(H26), C24(H24), C23(H23), C27(H27), C30(H30), C29(H29), C33(H33), C32(H32),
  C41(H41), C40(H40), C38(H38), C37(H37), C43(H43), C47(H47), C46(H46), C44(H44)
3.d Fitted hexagon refined as free rotating group:
 C13(C12,C11,C10,C9,C8), C19(C18,C17,C16,C15,C14), C26(C25,C24,C23,C22,C27),
 C31(C30,C29,C28,C33,C32), C41(C40,C39,C38,C37,C36), C43(C42,C47,C46,C45,C44)
;
_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
Zn1 Zn 0.54526(2) 0.54482(2) 0.62387(2) 0.0967(3) Uani 1 1 d . . . . .
Zn2A Zn 0.6526(6) 0.9471(10) 0.4860(5) 0.166(6) Uani 0.22(2) 1 d . . P . .
Zn2B Zn 0.65895(7) 0.95902(8) 0.49361(6) 0.1081(9) Uani 0.78(2) 1 d . . P . .
O1 O 0.05613(16) 0.3927(2) 0.64985(8) 0.1520(17) Uani 1 1 d . . . . .
O2 O 0.06116(13) 0.44586(16) 0.62993(9) 0.1489(18) Uani 1 1 d . . . . .
O3 O 0.6474(3) 0.8978(2) 0.50363(9) 0.216(3) Uani 1 1 d . . . . .
O4 O 0.6585(4) 1.0081(3) 0.51421(15) 0.284(6) Uani 1 1 d . . . . .
H4A H 0.687271 1.041949 0.518357 0.426 Uiso 1 1 d GR . . . .
H4B H 0.629712 1.003496 0.522402 0.426 Uiso 1 1 d GR . . . .
O5 O 0.4420(2) 0.05957(14) 0.62259(7) 0.1380(17) Uani 1 1 d . . . . .
O6 O 0.3914(2) 0.0591(2) 0.64321(14) 0.209(3) Uani 1 1 d . . . . .
O7 O 0.65217(18) 0.85100(16) 0.48208(7) 0.1259(13) Uani 1 1 d . . . . .
N1 N 0.46459(15) 0.51814(16) 0.61983(7) 0.1075(13) Uani 1 1 d . . . . .
N2 N 0.54827(18) 0.56221(19) 0.59568(8) 0.1238(17) Uani 1 1 d . . . . .
N3 N 0.5205(2) 0.46945(18) 0.61220(7) 0.1228(16) Uani 1 1 d . . . . .
C1 C 0.4604(3) 0.5394(3) 0.60304(14) 0.167(3) Uani 1 1 d . . . . .
H1A H 0.446693 0.561440 0.605806 0.200 Uiso 1 1 calc R . . . .
H1B H 0.435319 0.511650 0.595570 0.200 Uiso 1 1 calc R . . . .
C2 C 0.5048(2) 0.5678(3) 0.59195(10) 0.128(2) Uani 1 1 d . . . . .
H2A H 0.515285 0.603594 0.593161 0.154 Uiso 1 1 calc R . . . .
H2B H 0.495101 0.558447 0.579230 0.154 Uiso 1 1 calc R . . . .
C3 C 0.5432(6) 0.5189(5) 0.58413(14) 0.251(7) Uani 1 1 d . . . . .
H3A H 0.513298 0.507207 0.576415 0.301 Uiso 1 1 calc R . . . .
H3B H 0.572579 0.531853 0.576082 0.301 Uiso 1 1 calc R . . . .
C4 C 0.5392(3) 0.4780(3) 0.59351(11) 0.142(2) Uani 1 1 d . . . . .
H4C H 0.572696 0.481137 0.593687 0.170 Uiso 1 1 calc R . . . .
H4D H 0.517109 0.447597 0.586482 0.170 Uiso 1 1 calc R . . . .
C5 C 0.4668(4) 0.4405(2) 0.61260(15) 0.175(4) Uani 1 1 d . . . . .
H5A H 0.455080 0.427426 0.600319 0.210 Uiso 1 1 calc R . . . .
H5B H 0.457144 0.411327 0.620533 0.210 Uiso 1 1 calc R . . . .
C6 C 0.4406(3) 0.4645(3) 0.61840(17) 0.182(4) Uani 1 1 d . . . . .
H6A H 0.426679 0.450807 0.630418 0.218 Uiso 1 1 calc R . . . .
H6B H 0.411850 0.453808 0.610179 0.218 Uiso 1 1 calc R . . . .
C7 C 0.4450(2) 0.5334(4) 0.63397(13) 0.184(4) Uani 1 1 d . . . . .
H7A H 0.463629 0.570307 0.634246 0.220 Uiso 1 1 calc R . . . .
H7B H 0.452406 0.521797 0.645377 0.220 Uiso 1 1 calc R . . . .
C13 C 0.37374(14) 0.54815(18) 0.62723(10) 0.183(4) Uani 1 1 d . . . . .
H13 H 0.397337 0.579732 0.622398 0.219 Uiso 1 1 calc R . . . .
C12 C 0.32337(16) 0.53371(18) 0.62763(9) 0.165(3) Uani 1 1 d G . . . .
H12 H 0.312541 0.555421 0.623082 0.198 Uiso 1 1 calc R . . . .
C11 C 0.28885(11) 0.4875(2) 0.63469(9) 0.152(3) Uani 1 1 d G . . . .
C10 C 0.30471(16) 0.4557(2) 0.64135(9) 0.199(5) Uani 1 1 d G . . . .
H10 H 0.281113 0.424168 0.646179 0.238 Uiso 1 1 calc R . . . .
C9 C 0.35508(18) 0.4702(2) 0.64095(9) 0.202(5) Uani 1 1 d G . . . .
H9 H 0.365908 0.448479 0.645496 0.243 Uiso 1 1 calc R . . . .
C8 C 0.38960(12) 0.5164(2) 0.63388(10) 0.179(4) Uani 1 1 d G . . . .
C19 C 0.21436(15) 0.4925(2) 0.62343(10) 0.304(10) Uani 1 1 d . . . . .
H19 H 0.235239 0.516907 0.614891 0.365 Uiso 1 1 calc R . . . .
C18 C 0.16413(15) 0.4783(2) 0.62458(9) 0.258(8) Uani 1 1 d G . . . .
H18 H 0.150680 0.493023 0.616820 0.310 Uiso 1 1 calc R . . . .
C17 C 0.13359(11) 0.44256(17) 0.63707(8) 0.1130(17) Uani 1 1 d G . . . .
C16 C 0.15328(15) 0.4210(2) 0.64842(8) 0.208(5) Uani 1 1 d G . . . .
H16 H 0.132403 0.396586 0.656961 0.250 Uiso 1 1 calc R . . . .
C15 C 0.20351(16) 0.4352(2) 0.64728(9) 0.204(5) Uani 1 1 d G . . . .
H15 H 0.216962 0.420470 0.655032 0.245 Uiso 1 1 calc R . . . .
C14 C 0.23405(11) 0.4709(2) 0.63478(9) 0.147(3) Uani 1 1 d G . . . .
C20 C 0.07998(19) 0.4269(2) 0.63913(10) 0.1074(16) Uani 1 1 d . . . . .
C21 C 0.5965(3) 0.6077(4) 0.59320(14) 0.203(5) Uani 1 1 d . . . . .
H21A H 0.622099 0.598087 0.590888 0.243 Uiso 1 1 calc R . . . .
H21B H 0.605587 0.626916 0.604591 0.243 Uiso 1 1 calc R . . . .
C26 C 0.6138(3) 0.6685(2) 0.54692(6) 0.195(5) Uani 1 1 d . . . . .
H26 H 0.619807 0.662942 0.534829 0.235 Uiso 1 1 calc R . . . .
C25 C 0.6113(2) 0.71083(18) 0.55133(6) 0.139(2) Uani 1 1 d G . . . .
C24 C 0.6026(2) 0.71890(17) 0.56903(7) 0.165(3) Uani 1 1 d G . . . .
H24 H 0.600877 0.747865 0.572043 0.198 Uiso 1 1 calc R . . . .
C23 C 0.5963(2) 0.6846(2) 0.58231(5) 0.189(4) Uani 1 1 d G . . . .
H23 H 0.590311 0.690117 0.594409 0.227 Uiso 1 1 calc R . . . .
C22 C 0.5988(2) 0.6422(2) 0.57791(7) 0.157(3) Uani 1 1 d G . . . .
C27 C 0.6075(2) 0.63415(19) 0.56021(9) 0.181(4) Uani 1 1 d G . . . .
H27 H 0.609241 0.605193 0.557196 0.218 Uiso 1 1 calc R . . . .
C31 C 0.6355(2) 0.82021(14) 0.51151(6) 0.1221(19) Uani 1 1 d . . . . .
C30 C 0.6338(3) 0.83044(17) 0.52963(7) 0.267(8) Uani 1 1 d G . . . .
H30 H 0.638382 0.861974 0.533184 0.321 Uiso 1 1 calc R . . . .
C29 C 0.6252(3) 0.7945(2) 0.54254(5) 0.292(10) Uani 1 1 d G . . . .
H29 H 0.624039 0.801499 0.554925 0.351 Uiso 1 1 calc R . . . .
C28 C 0.6185(2) 0.74837(18) 0.53734(6) 0.145(3) Uani 1 1 d G . . . .
C33 C 0.62024(19) 0.73814(13) 0.51922(6) 0.126(2) Uani 1 1 d G . . . .
H33 H 0.615618 0.706606 0.515668 0.151 Uiso 1 1 calc R . . . .
C32 C 0.62876(18) 0.77407(15) 0.50631(5) 0.1184(18) Uani 1 1 d G . . . .
H32 H 0.629960 0.767080 0.493927 0.142 Uiso 1 1 calc R . . . .
C34 C 0.6459(3) 0.8591(2) 0.49787(13) 0.125(2) Uani 1 1 d . . . . .
C35 C 0.5448(4) 0.4471(3) 0.62414(12) 0.191(4) Uani 1 1 d . . . . .
H35A H 0.541667 0.454526 0.636880 0.229 Uiso 1 1 calc R . . . .
H35B H 0.580832 0.463612 0.621244 0.229 Uiso 1 1 calc R . . . .
C41 C 0.4909(4) 0.3590(2) 0.63559(9) 0.337(12) Uani 1 1 d . . . . .
H41 H 0.481894 0.372976 0.645281 0.405 Uiso 1 1 calc R . . . .
C40 C 0.4733(4) 0.3080(2) 0.63509(10) 0.371(14) Uani 1 1 d G . . . .
H40 H 0.452369 0.287046 0.644446 0.445 Uiso 1 1 calc R . . . .
C39 C 0.4864(3) 0.28751(15) 0.62090(9) 0.163(3) Uani 1 1 d G . . . .
C38 C 0.5171(3) 0.31811(19) 0.60722(9) 0.195(4) Uani 1 1 d G . . . .
H38 H 0.526064 0.304139 0.597521 0.234 Uiso 1 1 calc R . . . .
C37 C 0.5346(3) 0.36916(18) 0.60771(10) 0.206(5) Uani 1 1 d G . . . .
H37 H 0.555591 0.390069 0.598356 0.247 Uiso 1 1 calc R . . . .
C36 C 0.5215(3) 0.38960(15) 0.62190(9) 0.172(3) Uani 1 1 d G . . . .
C43 C 0.4873(2) 0.21048(16) 0.61088(7) 0.150(3) Uani 1 1 d . . . . .
H43 H 0.511827 0.229533 0.602089 0.180 Uiso 1 1 calc R . . . .
C42 C 0.4673(2) 0.23299(14) 0.62157(9) 0.154(3) Uani 1 1 d G . . . .
C47 C 0.4314(3) 0.2051(2) 0.63444(10) 0.330(12) Uani 1 1 d G . . . .
H47 H 0.417679 0.220489 0.641747 0.396 Uiso 1 1 calc R . . . .
C46 C 0.4156(3) 0.1547(2) 0.63662(11) 0.276(9) Uani 1 1 d G . . . .
H46 H 0.391054 0.135669 0.645415 0.332 Uiso 1 1 calc R . . . .
C45 C 0.4356(2) 0.13222(13) 0.62593(9) 0.146(3) Uani 1 1 d G . . . .
C44 C 0.4715(2) 0.16009(16) 0.61306(7) 0.141(2) Uani 1 1 d G . . . .
H44 H 0.485202 0.144712 0.605758 0.169 Uiso 1 1 calc R . . . .
C48 C 0.4234(3) 0.0793(2) 0.62970(13) 0.131(2) Uani 1 1 d . . . . .


_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 O2 2.105(4) 2_665 ?
Zn1 O5 2.066(5) 3_665 ?
Zn1 O7 1.986(5) 35_545 ?
Zn1 N1 2.222(4) . ?
Zn1 N2 2.153(5) . ?
Zn1 N3 2.233(5) . ?
Zn2A Zn2B 0.65(4) . ?
Zn2A O1 1.945(17) 30_565 ?
Zn2A O3 1.954(13) . ?
Zn2A O6 1.50(2) 28_565 ?
Zn2A C48 2.45(4) 28_565 ?
Zn2B O1 1.886(5) 30_565 ?
Zn2B O3 1.895(6) . ?
Zn2B O4 2.159(10) . ?
Zn2B O6 1.890(8) 28_565 ?
O1 C20 1.233(7) . ?
O2 C20 1.221(7) . ?
O3 C34 1.250(9) . ?
O4 H4A 1.0257 . ?
O4 H4B 1.0294 . ?
O5 C48 1.154(10) . ?
O6 C48 1.327(11) . ?
O7 C34 1.236(9) . ?
N1 C1 1.445(9) . ?
N1 C6 1.442(8) . ?
N1 C7 1.406(9) . ?
N2 C2 1.466(7) . ?
N2 C3 1.530(13) . ?
N2 C21 1.464(9) . ?
N3 C4 1.477(9) . ?
N3 C5 1.440(10) . ?
N3 C35 1.533(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.458(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.397(11) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.413(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C13 C8 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C11 C14 1.506(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C19 C14 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C17 C20 1.485(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.536(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C26 C27 1.3900 . ?
C25 C24 1.3900 . ?
C25 C28 1.490(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 C27 1.3900 . ?
C27 H27 0.9500 . ?
C31 C30 1.3900 . ?
C31 C32 1.3900 . ?
C31 C34 1.481(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.560(8) . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C41 C36 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C39 C42 1.483(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C43 C44 1.3900 . ?
C42 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 C44 1.3900 . ?
C45 C48 1.512(7) . ?
C44 H44 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 Zn1 N1 87.38(17) 2_665 . ?
O2 Zn1 N2 89.0(2) 2_665 . ?
O2 Zn1 N3 164.4(2) 2_665 . ?
O5 Zn1 O2 103.8(2) 3_665 2_665 ?
O5 Zn1 N1 166.2(2) 3_665 . ?
O5 Zn1 N2 89.92(17) 3_665 . ?
O5 Zn1 N3 87.8(2) 3_665 . ?
O7 Zn1 O2 97.6(2) 35_545 2_665 ?
O7 Zn1 O5 95.62(18) 35_545 3_665 ?
O7 Zn1 N1 90.86(19) 35_545 . ?
O7 Zn1 N2 170.1(2) 35_545 . ?
O7 Zn1 N3 91.7(2) 35_545 . ?
N1 Zn1 N3 79.9(2) . . ?
N2 Zn1 N1 82.05(18) . . ?
N2 Zn1 N3 80.4(2) . . ?
Zn2B Zn2A O1 75.2(17) . 30_565 ?
Zn2B Zn2A O3 75.2(13) . . ?
Zn2B Zn2A O6 118(2) . 28_565 ?
Zn2B Zn2A C48 144.9(14) . 28_565 ?
O1 Zn2A O3 108.2(10) 30_565 . ?
O1 Zn2A C48 128.9(14) 30_565 28_565 ?
O3 Zn2A C48 111.9(13) . 28_565 ?
O6 Zn2A O1 130.2(8) 28_565 30_565 ?
O6 Zn2A O3 121.5(10) 28_565 . ?
O6 Zn2A C48 28.0(10) 28_565 28_565 ?
Zn2A Zn2B O1 85.4(11) . 30_565 ?
Zn2A Zn2B O3 85.6(10) . . ?
Zn2A Zn2B O4 155.4(11) . . ?
Zn2A Zn2B O6 44.3(11) . 28_565 ?
O1 Zn2B O3 113.4(3) 30_565 . ?
O1 Zn2B O4 103.2(3) 30_565 . ?
O1 Zn2B O6 111.8(4) 30_565 28_565 ?
O3 Zn2B O4 111.0(4) . . ?
O6 Zn2B O3 105.8(4) 28_565 . ?
O6 Zn2B O4 111.9(4) 28_565 . ?
Zn2B O1 Zn2A 19.4(12) 36_455 36_455 ?
C20 O1 Zn2A 116.2(13) . 36_455 ?
C20 O1 Zn2B 132.9(5) . 36_455 ?
C20 O2 Zn1 149.6(4) . 3_565 ?
Zn2B O3 Zn2A 19.3(12) . . ?
C34 O3 Zn2A 117.9(14) . . ?
C34 O3 Zn2B 136.1(6) . . ?
Zn2B O4 H4A 128.6 . . ?
Zn2B O4 H4B 129.2 . . ?
H4A O4 H4B 102.2 . . ?
C48 O5 Zn1 144.8(6) . 2_655 ?
Zn2A O6 Zn2B 17.6(15) 34_655 34_655 ?
C48 O6 Zn2A 120.1(17) . 34_655 ?
C48 O6 Zn2B 137.1(5) . 34_655 ?
C34 O7 Zn1 145.2(4) . 29 ?
C1 N1 Zn1 106.6(4) . . ?
C6 N1 Zn1 105.9(4) . . ?
C6 N1 C1 110.3(7) . . ?
C7 N1 Zn1 111.5(4) . . ?
C7 N1 C1 110.0(7) . . ?
C7 N1 C6 112.3(7) . . ?
C2 N2 Zn1 106.6(4) . . ?
C2 N2 C3 107.3(8) . . ?
C2 N2 C21 114.7(5) . . ?
C3 N2 Zn1 110.8(4) . . ?
C21 N2 Zn1 105.0(5) . . ?
C21 N2 C3 112.3(8) . . ?
C4 N3 Zn1 106.3(4) . . ?
C4 N3 C35 112.7(6) . . ?
C5 N3 Zn1 109.2(4) . . ?
C5 N3 C4 111.0(7) . . ?
C5 N3 C35 112.4(6) . . ?
C35 N3 Zn1 104.8(4) . . ?
N1 C1 H1A 107.5 . . ?
N1 C1 H1B 107.5 . . ?
N1 C1 C2 119.4(6) . . ?
H1A C1 H1B 107.0 . . ?
C2 C1 H1A 107.5 . . ?
C2 C1 H1B 107.5 . . ?
N2 C2 H2A 107.9 . . ?
N2 C2 H2B 107.9 . . ?
C1 C2 N2 117.6(5) . . ?
C1 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
N2 C3 H3A 108.3 . . ?
N2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 N2 116.0(8) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
N3 C4 H4C 107.7 . . ?
N3 C4 H4D 107.7 . . ?
C3 C4 N3 118.6(7) . . ?
C3 C4 H4C 107.7 . . ?
C3 C4 H4D 107.7 . . ?
H4C C4 H4D 107.1 . . ?
N3 C5 H5A 107.9 . . ?
N3 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 N3 117.6(6) . . ?
C6 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
N1 C6 H6A 106.9 . . ?
N1 C6 H6B 106.9 . . ?
C5 C6 N1 121.8(7) . . ?
C5 C6 H6A 106.9 . . ?
C5 C6 H6B 106.9 . . ?
H6A C6 H6B 106.7 . . ?
N1 C7 H7A 107.6 . . ?
N1 C7 H7B 107.6 . . ?
N1 C7 C8 118.7(7) . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 H7A 107.6 . . ?
C8 C7 H7B 107.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C8 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 120.5(3) . . ?
C10 C11 C14 119.5(4) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C13 C8 C7 119.5(6) . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 C13 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C14 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C20 122.1(4) . . ?
C16 C17 C20 117.8(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C19 C14 C11 121.5(4) . . ?
C15 C14 C11 118.4(4) . . ?
C15 C14 C19 120.0 . . ?
O1 C20 C17 115.9(6) . . ?
O2 C20 O1 123.4(5) . . ?
O2 C20 C17 120.6(6) . . ?
N2 C21 H21A 108.4 . . ?
N2 C21 H21B 108.4 . . ?
N2 C21 C22 115.6(6) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C25 C28 120.9(4) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C28 119.1(4) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 C21 118.4(6) . . ?
C27 C22 C21 121.3(6) . . ?
C27 C22 C23 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 C26 120.0 . . ?
C22 C27 H27 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C34 119.7(5) . . ?
C32 C31 C34 120.3(5) . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 C25 119.6(4) . . ?
C33 C28 C25 120.4(4) . . ?
C33 C28 C29 120.0 . . ?
C28 C33 H33 120.0 . . ?
C28 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
O3 C34 C31 115.7(8) . . ?
O7 C34 O3 125.8(6) . . ?
O7 C34 C31 118.5(6) . . ?
N3 C35 H35A 108.8 . . ?
N3 C35 H35B 108.8 . . ?
N3 C35 C36 113.7(7) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C36 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 C42 116.8(4) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C42 123.2(4) . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C41 C36 C35 117.9(6) . . ?
C37 C36 C35 121.8(6) . . ?
C37 C36 C41 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C42 C39 121.7(4) . . ?
C47 C42 C39 118.0(4) . . ?
C47 C42 C43 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 C48 120.3(6) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C48 119.3(6) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
O5 C48 Zn2A 92.1(8) . 34_655 ?
O5 C48 O6 123.4(7) . . ?
O5 C48 C45 124.5(9) . . ?
O6 C48 Zn2A 31.9(7) . 34_655 ?
O6 C48 C45 111.9(8) . . ?
C45 C48 Zn2A 141.5(9) . 34_655 ?

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 O2 C20 O1 10.5(14) 3_565 . . . ?
Zn1 O2 C20 C17 -173.1(7) 3_565 . . . ?
Zn1 O5 C48 Zn2A -5.2(8) 2_655 . . 34_655 ?
Zn1 O5 C48 O6 -12.4(13) 2_655 . . . ?
Zn1 O5 C48 C45 162.2(5) 2_655 . . . ?
Zn1 O7 C34 O3 -0.2(15) 29 . . . ?
Zn1 O7 C34 C31 179.8(5) 29 . . . ?
Zn1 N1 C1 C2 5.3(9) . . . . ?
Zn1 N1 C6 C5 -25.2(11) . . . . ?
Zn1 N1 C7 C8 -177.2(7) . . . . ?
Zn1 N2 C2 C1 -28.9(9) . . . . ?
Zn1 N2 C3 C4 -1.9(13) . . . . ?
Zn1 N2 C21 C22 -151.1(7) . . . . ?
Zn1 N3 C4 C3 -31.8(11) . . . . ?
Zn1 N3 C5 C6 5.2(11) . . . . ?
Zn1 N3 C35 C36 164.1(6) . . . . ?
Zn2A Zn2B O3 C34 21.8(15) . . . . ?
Zn2A O1 C20 O2 -3.7(11) 36_455 . . . ?
Zn2A O1 C20 C17 179.7(7) 36_455 . . . ?
Zn2A O3 C34 O7 7.4(14) . . . . ?
Zn2A O3 C34 C31 -172.5(7) . . . . ?
Zn2A O6 C48 O5 13.6(12) 34_655 . . . ?
Zn2A O6 C48 C45 -161.5(7) 34_655 . . . ?
Zn2B O1 C20 O2 -15.6(11) 36_455 . . . ?
Zn2B O1 C20 C17 167.9(5) 36_455 . . . ?
Zn2B O3 C34 O7 -0.5(16) . . . . ?
Zn2B O3 C34 C31 179.5(7) . . . . ?
Zn2B O6 C48 Zn2A 5.9(6) 34_655 . . 34_655 ?
Zn2B O6 C48 O5 19.5(14) 34_655 . . . ?
Zn2B O6 C48 C45 -155.6(7) 34_655 . . . ?
O1 Zn2A Zn2B O3 -113.9(3) 30_565 . . . ?
O1 Zn2A Zn2B O4 112(2) 30_565 . . . ?
O1 Zn2A Zn2B O6 128.0(10) 30_565 . . 28_565 ?
O1 Zn2B O3 Zn2A -83.1(11) 30_565 . . . ?
O1 Zn2B O3 C34 -61.3(12) 30_565 . . . ?
O3 Zn2A Zn2B O1 113.9(3) . . . 30_565 ?
O3 Zn2A Zn2B O4 -134(2) . . . . ?
O3 Zn2A Zn2B O6 -118.1(11) . . . 28_565 ?
O4 Zn2B O3 Zn2A 161.4(11) . . . . ?
O4 Zn2B O3 C34 -176.9(10) . . . . ?
O6 Zn2A Zn2B O1 -128.0(10) 28_565 . . 30_565 ?
O6 Zn2A Zn2B O3 118.1(11) 28_565 . . . ?
O6 Zn2A Zn2B O4 -16(3) 28_565 . . . ?
O6 Zn2B O3 Zn2A 39.8(10) 28_565 . . . ?
O6 Zn2B O3 C34 61.6(11) 28_565 . . . ?
N1 C1 C2 N2 16.5(12) . . . . ?
N1 C7 C8 C13 -97.3(9) . . . . ?
N1 C7 C8 C9 84.8(10) . . . . ?
N2 C3 C4 N3 23.8(16) . . . . ?
N2 C21 C22 C23 101.8(9) . . . . ?
N2 C21 C22 C27 -83.9(9) . . . . ?
N3 C5 C6 N1 14.4(15) . . . . ?
N3 C35 C36 C41 -105.8(8) . . . . ?
N3 C35 C36 C37 80.8(10) . . . . ?
C1 N1 C6 C5 89.8(10) . . . . ?
C1 N1 C7 C8 64.7(10) . . . . ?
C2 N2 C3 C4 -117.9(11) . . . . ?
C2 N2 C21 C22 -34.5(12) . . . . ?
C3 N2 C2 C1 89.8(9) . . . . ?
C3 N2 C21 C22 88.5(10) . . . . ?
C4 N3 C5 C6 -111.6(9) . . . . ?
C4 N3 C35 C36 -80.7(9) . . . . ?
C5 N3 C4 C3 86.8(11) . . . . ?
C5 N3 C35 C36 45.6(9) . . . . ?
C6 N1 C1 C2 -109.2(9) . . . . ?
C6 N1 C7 C8 -58.6(11) . . . . ?
C7 N1 C1 C2 126.3(8) . . . . ?
C7 N1 C6 C5 -147.1(10) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C11 C14 -178.5(7) . . . . ?
C12 C13 C8 C7 -177.9(7) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C14 C19 19.8(7) . . . . ?
C12 C11 C14 C15 -156.6(5) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C14 C19 -158.7(5) . . . . ?
C10 C11 C14 C15 24.9(7) . . . . ?
C10 C9 C8 C7 177.8(7) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C19 C18 C17 C20 178.6(5) . . . . ?
C18 C19 C14 C11 -176.3(7) . . . . ?
C18 C19 C14 C15 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C18 C17 C20 O1 175.5(6) . . . . ?
C18 C17 C20 O2 -1.1(8) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C17 C20 O1 -5.9(8) . . . . ?
C16 C17 C20 O2 177.5(6) . . . . ?
C16 C15 C14 C11 176.4(6) . . . . ?
C16 C15 C14 C19 0.0 . . . . ?
C14 C11 C10 C9 178.5(7) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C20 C17 C16 C15 -178.7(5) . . . . ?
C21 N2 C2 C1 -144.7(8) . . . . ?
C21 N2 C3 C4 115.2(11) . . . . ?
C21 C22 C27 C26 -174.2(6) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C25 C28 C29 -167.9(4) . . . . ?
C26 C25 C28 C33 9.8(7) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C28 C33 C32 -177.6(5) . . . . ?
C24 C25 C28 C29 11.5(6) . . . . ?
C24 C25 C28 C33 -170.9(4) . . . . ?
C24 C23 C22 C21 174.4(5) . . . . ?
C24 C23 C22 C27 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C27 C26 C25 C28 179.4(6) . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C34 O3 -7.1(9) . . . . ?
C30 C31 C34 O7 172.9(5) . . . . ?
C30 C29 C28 C25 177.6(5) . . . . ?
C30 C29 C28 C33 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C28 C25 C24 C23 -179.4(5) . . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C31 C34 O3 174.5(7) . . . . ?
C32 C31 C34 O7 -5.5(9) . . . . ?
C34 C31 C30 C29 -178.5(5) . . . . ?
C34 C31 C32 C33 178.5(5) . . . . ?
C35 N3 C4 C3 -146.1(10) . . . . ?
C35 N3 C5 C6 121.1(9) . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C41 C40 C39 C42 178.5(6) . . . . ?
C40 C41 C36 C35 -173.5(7) . . . . ?
C40 C41 C36 C37 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C40 C39 C42 C43 -163.8(5) . . . . ?
C40 C39 C42 C47 10.4(6) . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C39 C42 C47 C46 -174.3(6) . . . . ?
C38 C39 C42 C43 14.7(9) . . . . ?
C38 C39 C42 C47 -171.1(5) . . . . ?
C38 C37 C36 C35 173.2(7) . . . . ?
C38 C37 C36 C41 0.0 . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C42 C39 C38 C37 -178.5(7) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C47 C46 C45 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C47 C46 C45 C48 172.5(5) . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C46 C45 C48 Zn2A -13.0(9) . . . 34_655 ?
C46 C45 C48 O5 -172.4(6) . . . . ?
C46 C45 C48 O6 2.6(7) . . . . ?
C44 C43 C42 C39 174.1(6) . . . . ?
C44 C43 C42 C47 0.0 . . . . ?
C44 C45 C48 Zn2A 159.6(6) . . . 34_655 ?
C44 C45 C48 O5 0.1(9) . . . . ?
C44 C45 C48 O6 175.2(6) . . . . ?
C48 Zn2A Zn2B O1 -139.0(19) 28_565 . . 30_565 ?
C48 Zn2A Zn2B O3 107.1(19) 28_565 . . . ?
C48 Zn2A Zn2B O4 -27(4) 28_565 . . . ?
C48 Zn2A Zn2B O6 -11.0(10) 28_565 . . 28_565 ?
C48 C45 C44 C43 -172.6(5) . . . . ?

_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 -0.473 -0.053 -0.831 31295.2 6357.0 '36 Cl, 90 C3H7NO, 234 H2O'

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_TYPE047_ZnMOF               
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: Value not given by XDS
;
_vrf_TYPE048_ZnMOF               
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: Value not given by XDS
;
_vrf_PLAT058_ZnMOF               
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: Value not given by XDS
;
_vrf_PLAT059_ZnMOF               
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: Value not given by XDS
;
_vrf_PLAT410_ZnMOF               
;
PROBLEM: Short Intra H...H Contact  H40      ..H47      .       1.78 Ang.  
RESPONSE: ortho hydrogen atoms of bonded aromatic rings
;
_vrf_PLAT420_ZnMOF               
;
PROBLEM: D-H Bond Without Acceptor  O4       --H4A      .     Please Check 
RESPONSE: water ligand pointing into channels treated with SQUEEZE
;
_vrf_PLAT220_ZnMOF               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.3 Ratio 
RESPONSE: Some disorder of aromatic rings, best modelled by large displacement elipsoids
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ja2-41-co45b-s7_d2
_database_code_depnum_ccdc_archive 'CCDC 2220214'
loop_
_audit_author_name
_audit_author_address
'David Turner'
;Monash University
Australia
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H45 Co N3 O7, 2 (C3 H7 N O), 4(H2 O)'
_chemical_formula_sum            'C54 H67 Co N5 O13'
_chemical_formula_weight         1053.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   11.16580(10)
_cell_length_b                   31.0750(3)
_cell_length_c                   15.70250(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.0970(10)
_cell_angle_gamma                90
_cell_volume                     5426.87(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25445
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.9800
_cell_measurement_theta_min      4.0080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            110024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.558
_diffrn_reflns_theta_min         4.010
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  63.00   0.50    0.49    --   47.70 -57.00 -90.00  174
  2  ω     33.00  66.00   0.50    9.53    --  107.75 -30.00-150.00   66
  3  ω     36.00  76.00   0.50    9.53    --  107.75 -45.00-150.00   80
  4  ω     94.00 178.00   0.50    9.53    --  107.75  15.00-150.00  168
  5  ω    101.00 178.00   0.50    9.53    --  107.75  86.00 -90.00  154
  6  ω     95.00 178.00   0.50    9.53    --  107.75 125.00-180.00  166
  7  ω     96.00 177.00   0.50    9.53    --  107.75  30.00 -30.00  162
  8  ω     94.00 178.00   0.50    9.53    --  107.75  15.00 120.00  168
  9  ω     49.00 104.00   0.50    9.53    --  107.75 -94.00  60.00  110
 10  ω     50.00 106.00   0.50    9.53    --  107.75 -94.00  90.00  112
 11  ω     50.00  75.00   0.50    9.53    --  107.75 -45.00  60.00   50
 12  ω     33.00  66.00   0.50    9.53    --  107.75 -30.00   0.00   66
 13  ω     35.00  66.00   0.50    9.53    --  107.75 -30.00  30.00   62
 14  ω     33.00  66.00   0.50    9.53    --  107.75 -30.00  60.00   66
 15  ω     33.00  66.00   0.50    9.53    --  107.75 -30.00 120.00   66
 16  ω     35.00 135.00   0.50    9.53    --  107.75 -86.00 150.00  200
 17  ω     35.00 112.00   0.50    9.53    --  107.75-125.00 -30.00  154
 18  ω     33.00  66.00   0.50    9.53    --  107.75 -30.00 -60.00   66
 19  ω     38.00  74.00   0.50    9.53    --  107.75 -45.00-120.00   72
 20  ω     35.00 106.00   0.50    9.53    --  107.75 -94.00 -60.00  142
 21  ω     38.00  74.00   0.50    9.53    --  107.75 -45.00-180.00   72
 22  ω     35.00 105.00   0.50    9.53    --  107.75 -95.00-157.06  140
 23  ω     35.00 106.00   0.50    9.53    --  107.75 -94.00 -90.00  142
 24  ω     40.00  84.00   0.50    9.53    --  107.75 -94.00-150.00   88
 25  ω     33.00 122.00   0.50    9.53    --  107.75 -15.00 -90.00  178
 26  ω     35.00 112.00   0.50    9.53    --  107.75-125.00  60.00  154
 27  ω     35.00 112.00   0.50    9.53    --  107.75-125.00 150.00  154
 28  ω     35.00 106.00   0.50    9.53    --  107.75 -94.00 150.00  142
 29  ω     35.00 107.00   0.50    9.53    --  107.75-102.00  27.69  144
 30  ω     35.00 106.00   0.50    9.53    --  107.75 -94.00 -30.00  142
 31  ω     36.00  76.00   0.50    9.53    --  107.75 -61.00 -60.00   80
 32  ω     35.00 106.00   0.50    9.53    --  107.75 -94.00-120.00  142
 33  ω     33.00  65.00   0.50    9.53    --  107.75 -30.00  90.00   64
 34  ω    -21.00  74.00   0.50    0.49    --   47.70 -86.00 150.00  190
 35  ω    -68.00 -11.00   0.50    9.53    --  -86.25  30.00  90.00  114
 36  ω    -74.00  25.00   0.50    0.49    --  -47.70  86.00 -90.00  198
 37  ω    -24.00  63.00   0.50    0.49    --   47.70 -57.00-150.00  174
 38  ω    -68.00 -11.00   0.50    9.53    --  -86.25  30.00-120.00  114
 39  ω   -113.00 -13.00   0.50    9.53    --  -86.25  86.00 -90.00  200
 40  ω   -122.00 -35.00   0.50    0.49    --  -47.70 -19.00 150.00  174
 41  ω   -119.00 -73.00   0.50    0.49    --  -47.70-125.00 -30.00   92
 42  ω   -119.00 -73.00   0.50    0.49    --  -47.70-125.00 -60.00   92
 43  ω   -119.00 -73.00   0.50    0.49    --  -47.70-125.00-150.00   92
 44  ω   -119.00 -73.00   0.50    0.49    --  -47.70-125.00-180.00   92
 45  ω   -159.00 -79.00   0.50    9.53    --  -86.25 -86.00 150.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0187412000
_diffrn_orient_matrix_UB_12      0.0381471000
_diffrn_orient_matrix_UB_13      0.0624103000
_diffrn_orient_matrix_UB_21      0.0812508000
_diffrn_orient_matrix_UB_22      0.0220997000
_diffrn_orient_matrix_UB_23      -0.0612773000
_diffrn_orient_matrix_UB_31      -0.1106313000
_diffrn_orient_matrix_UB_32      0.0226568000
_diffrn_orient_matrix_UB_33      -0.0452950000
_diffrn_oxdiff_digest_frames     
;
015295fb7f37af2899ebe41a3e7ef0c11900041567a
;
_diffrn_oxdiff_digest_hkl        
;
0186f9cdac07dfec1813977074eee2a3b6a741
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9382
_reflns_number_total             11436
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         11436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1519P)²+4.7958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O004(H00A,H00B)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C21(H21A,H21B), C35(H35A,H35B)
2.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19),
 C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33),
  C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46),
 C47(H47), C49(H49)
2.e Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
2.f Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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 0.23133(5) 0.63119(2) 0.70683(3) 0.03241(16) Uani 1 1 d . . . . .
O1 O 0.2095(2) 0.63162(7) -0.16462(14) 0.0385(5) Uani 1 1 d . . . . .
O2 O 0.0165(2) 0.61284(8) -0.15987(15) 0.0443(6) Uani 1 1 d . . . . .
O3 O 0.2855(2) 0.19672(7) 0.80469(14) 0.0359(5) Uani 1 1 d . . . . .
O004 O 0.0433(2) 0.62320(7) 0.67789(14) 0.0381(5) Uani 1 1 d . . . . .
H00A H 0.011881 0.614588 0.722339 0.057 Uiso 1 1 d GR . . . .
H00B H 0.010789 0.647600 0.666804 0.057 Uiso 1 1 d GR . . . .
O4 O 0.4771(2) 0.20979(7) 0.84665(16) 0.0421(5) Uani 1 1 d . . . . .
O5 O 1.3075(3) 0.75962(11) 1.1075(2) 0.0621(8) Uani 1 1 d . . . . .
H5 H 1.378619 0.767900 1.119596 0.093 Uiso 1 1 calc GR . . . .
O6 O 1.3709(4) 0.7501(2) 0.9796(3) 0.121(2) Uani 1 1 d . . . . .
N1 N 0.2700(3) 0.62416(9) 0.57441(17) 0.0398(6) Uani 1 1 d . . . . .
N2 N 0.2791(3) 0.56341(8) 0.71123(17) 0.0393(6) Uani 1 1 d . . . . .
N3 N 0.4235(3) 0.63955(9) 0.72799(18) 0.0380(6) Uani 1 1 d . . . . .
C1 C 0.2490(5) 0.57857(13) 0.5563(2) 0.0645(13) Uani 1 1 d . . . . .
H1A H 0.161270 0.573977 0.544888 0.077 Uiso 1 1 calc R . . . .
H1B H 0.286437 0.571227 0.503389 0.077 Uiso 1 1 calc R . . . .
C2 C 0.2942(6) 0.54892(13) 0.6232(3) 0.0656(13) Uani 1 1 d . . . . .
H2A H 0.380864 0.543997 0.617961 0.079 Uiso 1 1 calc R . . . .
H2B H 0.252572 0.520985 0.613620 0.079 Uiso 1 1 calc R . . . .
C3 C 0.3929(4) 0.56267(13) 0.7660(3) 0.0619(12) Uani 1 1 d . . . . .
H3A H 0.374425 0.564327 0.826380 0.074 Uiso 1 1 calc R . . . .
H3B H 0.432929 0.534711 0.758049 0.074 Uiso 1 1 calc R . . . .
C4 C 0.4767(4) 0.59691(13) 0.7503(3) 0.0575(10) Uani 1 1 d . . . . .
H4A H 0.524329 0.587726 0.703210 0.069 Uiso 1 1 calc R . . . .
H4B H 0.533287 0.600295 0.802069 0.069 Uiso 1 1 calc R . . . .
C5 C 0.4565(4) 0.65672(18) 0.6477(3) 0.0627(12) Uani 1 1 d . . . . .
H5A H 0.544675 0.653884 0.646581 0.075 Uiso 1 1 calc R . . . .
H5B H 0.437359 0.687826 0.645905 0.075 Uiso 1 1 calc R . . . .
C6 C 0.3984(5) 0.63659(18) 0.5701(3) 0.0666(13) Uani 1 1 d . . . . .
H6A H 0.444533 0.610500 0.557365 0.080 Uiso 1 1 calc R . . . .
H6B H 0.403195 0.656784 0.521716 0.080 Uiso 1 1 calc R . . . .
C7 C 0.1880(5) 0.65213(16) 0.5193(2) 0.0629(12) Uani 1 1 d . . . . .
H7A H 0.210155 0.682481 0.531651 0.075 Uiso 1 1 calc R . . . .
H7B H 0.105161 0.647911 0.535717 0.075 Uiso 1 1 calc R . . . .
C8 C 0.1871(4) 0.64484(16) 0.4227(2) 0.0569(10) Uani 1 1 d . . . . .
C9 C 0.1161(4) 0.61314(19) 0.3825(3) 0.0644(12) Uani 1 1 d . . . . .
H9 H 0.070726 0.594643 0.415526 0.077 Uiso 1 1 calc R . . . .
C10 C 0.1105(4) 0.60804(16) 0.2942(2) 0.0571(10) Uani 1 1 d . . . . .
H10 H 0.062436 0.585643 0.267991 0.069 Uiso 1 1 calc R . . . .
C11 C 0.1731(4) 0.63466(12) 0.2439(2) 0.0484(9) Uani 1 1 d . . . . .
C12 C 0.2450(5) 0.66649(15) 0.2848(3) 0.0658(13) Uani 1 1 d . . . . .
H12 H 0.290246 0.685113 0.251985 0.079 Uiso 1 1 calc R . . . .
C13 C 0.2512(5) 0.67129(14) 0.3734(2) 0.0654(13) Uani 1 1 d . . . . .
H13 H 0.300583 0.693206 0.400080 0.079 Uiso 1 1 calc R . . . .
C14 C 0.1615(4) 0.63062(12) 0.1494(2) 0.0454(8) Uani 1 1 d . . . . .
C15 C 0.0513(4) 0.61957(14) 0.1060(2) 0.0480(8) Uani 1 1 d . . . . .
H15 H -0.015641 0.613739 0.137538 0.058 Uiso 1 1 calc R . . . .
C16 C 0.0383(4) 0.61698(13) 0.0181(2) 0.0467(8) Uani 1 1 d . . . . .
H16 H -0.037592 0.609581 -0.010306 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1344(3) 0.62504(11) -0.0293(2) 0.0401(7) Uani 1 1 d . . . . .
C18 C 0.2448(4) 0.63538(14) 0.0127(2) 0.0501(9) Uani 1 1 d . . . . .
H18 H 0.311699 0.640694 -0.019148 0.060 Uiso 1 1 calc R . . . .
C19 C 0.2582(4) 0.63803(14) 0.1015(2) 0.0518(9) Uani 1 1 d . . . . .
H19 H 0.334558 0.644986 0.129754 0.062 Uiso 1 1 calc R . . . .
C20 C 0.1189(3) 0.62301(10) -0.1261(2) 0.0393(7) Uani 1 1 d . . . . .
C21 C 0.1832(5) 0.53868(12) 0.7484(3) 0.0614(11) Uani 1 1 d . . . . .
H21A H 0.108676 0.541252 0.709563 0.074 Uiso 1 1 calc R . . . .
H21B H 0.167458 0.552260 0.803365 0.074 Uiso 1 1 calc R . . . .
C22 C 0.2082(4) 0.49116(12) 0.7645(3) 0.0540(10) Uani 1 1 d . . . . .
C23 C 0.2681(5) 0.47704(12) 0.8407(3) 0.0586(11) Uani 1 1 d . . . . .
H23 H 0.293535 0.497449 0.883562 0.070 Uiso 1 1 calc R . . . .
C24 C 0.2915(4) 0.43363(12) 0.8554(3) 0.0530(10) Uani 1 1 d . . . . .
H24 H 0.332428 0.424700 0.908011 0.064 Uiso 1 1 calc R . . . .
C25 C 0.2552(3) 0.40319(11) 0.7935(2) 0.0458(8) Uani 1 1 d . . . . .
C26 C 0.1934(4) 0.41735(12) 0.7184(3) 0.0520(9) Uani 1 1 d . . . . .
H26 H 0.166610 0.396903 0.675938 0.062 Uiso 1 1 calc R . . . .
C27 C 0.1697(4) 0.46053(12) 0.7036(3) 0.0574(10) Uani 1 1 d . . . . .
H27 H 0.126946 0.469310 0.651513 0.069 Uiso 1 1 calc R . . . .
C28 C 0.2827(3) 0.35665(11) 0.8066(2) 0.0426(8) Uani 1 1 d . . . . .
C29 C 0.3889(4) 0.34341(11) 0.8513(3) 0.0468(8) Uani 1 1 d . . . . .
H29 H 0.442059 0.364301 0.877668 0.056 Uiso 1 1 calc R . . . .
C30 C 0.4188(3) 0.30004(11) 0.8580(2) 0.0443(8) Uani 1 1 d . . . . .
H30 H 0.492778 0.291597 0.887947 0.053 Uiso 1 1 calc R . . . .
C31 C 0.3410(3) 0.26906(10) 0.8213(2) 0.0358(7) Uani 1 1 d . . . . .
C32 C 0.2320(3) 0.28246(10) 0.7795(2) 0.0399(7) Uani 1 1 d . . . . .
H32 H 0.176507 0.261558 0.755912 0.048 Uiso 1 1 calc R . . . .
C33 C 0.2036(3) 0.32544(11) 0.7718(2) 0.0428(8) Uani 1 1 d . . . . .
H33 H 0.129205 0.333875 0.742426 0.051 Uiso 1 1 calc R . . . .
C34 C 0.3712(3) 0.22191(10) 0.82492(19) 0.0339(6) Uani 1 1 d . . . . .
C35 C 0.4458(4) 0.66952(15) 0.8026(3) 0.0596(11) Uani 1 1 d . . . . .
H35A H 0.408817 0.656813 0.851788 0.072 Uiso 1 1 calc R . . . .
H35B H 0.403223 0.696855 0.788073 0.072 Uiso 1 1 calc R . . . .
C36 C 0.5755(3) 0.68008(13) 0.8312(3) 0.0501(9) Uani 1 1 d . . . . .
C37 C 0.6458(5) 0.70629(16) 0.7868(3) 0.0711(14) Uani 1 1 d . . . . .
H37 H 0.614046 0.717589 0.733270 0.085 Uiso 1 1 calc R . . . .
C38 C 0.7622(5) 0.71691(17) 0.8177(3) 0.0663(12) Uani 1 1 d . . . . .
H38 H 0.810762 0.733164 0.782718 0.080 Uiso 1 1 calc R . . . .
C39 C 0.8085(3) 0.70450(12) 0.8972(2) 0.0414(7) Uani 1 1 d . . . . .
C40 C 0.7382(4) 0.67657(16) 0.9436(3) 0.0585(10) Uani 1 1 d . . . . .
H40 H 0.769944 0.665989 0.997707 0.070 Uiso 1 1 calc R . . . .
C41 C 0.6242(4) 0.66451(16) 0.9115(3) 0.0600(11) Uani 1 1 d . . . . .
H41 H 0.578323 0.645672 0.943429 0.072 Uiso 1 1 calc R . . . .
C42 C 0.9293(3) 0.71848(12) 0.9323(2) 0.0456(8) Uani 1 1 d . . . . .
C43 C 1.0205(4) 0.72248(17) 0.8778(3) 0.0631(11) Uani 1 1 d . . . . .
H43 H 1.003018 0.717821 0.818160 0.076 Uiso 1 1 calc R . . . .
C44 C 1.1359(5) 0.73313(19) 0.9093(3) 0.0701(13) Uani 1 1 d . . . . .
H44 H 1.197218 0.735307 0.871210 0.084 Uiso 1 1 calc R . . . .
C45 C 1.1637(4) 0.74072(17) 0.9959(3) 0.0642(11) Uani 1 1 d . . . . .
C46 C 1.0744(4) 0.73652(13) 1.0507(3) 0.0493(9) Uani 1 1 d . . . . .
H46 H 1.091669 0.741975 1.110008 0.059 Uiso 1 1 calc R . . . .
C47 C 0.9585(4) 0.72425(13) 1.0190(2) 0.0473(8) Uani 1 1 d . . . . .
H47 H 0.898872 0.719804 1.057602 0.057 Uiso 1 1 calc R . . . .
C48 C 1.2913(5) 0.7508(2) 1.0263(3) 0.0747(14) Uani 1 1 d . . . . .
O7 O 0.6542(5) 0.49041(18) 0.9398(5) 0.130(2) Uani 1 1 d . . . . .
O8 O 0.4999(4) 0.56236(15) 0.9727(3) 0.0926(12) Uani 1 1 d . . . . .
H8A H 0.453524 0.548020 1.002017 0.139 Uiso 1 1 d G . . . .
H8B H 0.550366 0.544003 0.957528 0.139 Uiso 1 1 d G . . . .
N4 N 0.8238(5) 0.51345(15) 0.8904(4) 0.0879(14) Uani 1 1 d . . . . .
C49 C 0.7574(6) 0.4844(2) 0.9242(5) 0.0943(19) Uani 1 1 d . . . . .
H49 H 0.792122 0.457014 0.937231 0.113 Uiso 1 1 calc R . . . .
C50 C 0.9444(7) 0.5041(3) 0.8721(8) 0.146(4) Uani 1 1 d . . . . .
H50A H 0.966582 0.475190 0.893097 0.219 Uiso 1 1 calc GR . . . .
H50B H 0.999325 0.525262 0.900605 0.219 Uiso 1 1 calc GR . . . .
H50C H 0.949948 0.505335 0.810259 0.219 Uiso 1 1 calc GR . . . .
C51 C 0.7759(7) 0.5558(3) 0.8715(8) 0.146(4) Uani 1 1 d . . . . .
H51A H 0.750567 0.557932 0.810249 0.218 Uiso 1 1 calc GR . . . .
H51B H 0.837930 0.577418 0.886980 0.218 Uiso 1 1 calc GR . . . .
H51C H 0.706611 0.560831 0.904347 0.218 Uiso 1 1 calc GR . . . .


_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 2.055(2) 1_556 ?
Co1 O3 2.052(2) 2_556 ?
Co1 O004 2.123(2) . ?
Co1 N1 2.172(3) . ?
Co1 N2 2.172(3) . ?
Co1 N3 2.157(3) . ?
O1 C20 1.253(5) . ?
O2 C20 1.257(4) . ?
O3 C34 1.255(4) . ?
O004 H00A 0.8516 . ?
O004 H00B 0.8519 . ?
O4 C34 1.260(4) . ?
O5 H5 0.8400 . ?
O5 C48 1.301(6) . ?
O6 C48 1.201(7) . ?
N1 C1 1.460(5) . ?
N1 C6 1.493(6) . ?
N1 C7 1.483(5) . ?
N2 C2 1.478(5) . ?
N2 C3 1.469(5) . ?
N2 C21 1.480(5) . ?
N3 C4 1.482(5) . ?
N3 C5 1.447(5) . ?
N3 C35 1.500(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.453(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.452(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.469(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.534(5) . ?
C8 C9 1.380(7) . ?
C8 C13 1.373(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(6) . ?
C11 C12 1.394(6) . ?
C11 C14 1.482(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(6) . ?
C14 C19 1.389(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 C18 1.384(6) . ?
C17 C20 1.515(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.520(5) . ?
C22 C23 1.388(6) . ?
C22 C27 1.390(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(5) . ?
C25 C26 1.384(5) . ?
C25 C28 1.489(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 C33 1.391(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C31 C32 1.394(5) . ?
C31 C34 1.503(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(5) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.513(5) . ?
C36 C37 1.365(7) . ?
C36 C41 1.414(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(5) . ?
C39 C40 1.415(6) . ?
C39 C42 1.476(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(6) . ?
C42 C47 1.383(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(7) . ?
C45 C46 1.379(7) . ?
C45 C48 1.495(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(5) . ?
C47 H47 0.9500 . ?
O7 C49 1.214(8) . ?
O8 H8A 0.8498 . ?
O8 H8B 0.8501 . ?
N4 C49 1.310(8) . ?
N4 C50 1.431(9) . ?
N4 C51 1.441(9) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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 O004 90.54(10) 1_556 . ?
O1 Co1 N1 172.88(10) 1_556 . ?
O1 Co1 N2 91.46(10) 1_556 . ?
O1 Co1 N3 92.94(11) 1_556 . ?
O3 Co1 O1 93.56(9) 2_556 1_556 ?
O3 Co1 O004 90.92(9) 2_556 . ?
O3 Co1 N1 92.28(10) 2_556 . ?
O3 Co1 N2 170.23(11) 2_556 . ?
O3 Co1 N3 88.62(10) 2_556 . ?
O004 Co1 N1 93.44(11) . . ?
O004 Co1 N2 97.41(10) . . ?
O004 Co1 N3 176.51(10) . . ?
N1 Co1 N2 82.18(11) . . ?
N3 Co1 N1 83.12(12) . . ?
N3 Co1 N2 82.75(11) . . ?
C20 O1 Co1 130.1(2) . 1_554 ?
C34 O3 Co1 134.7(2) . 2_546 ?
Co1 O004 H00A 109.4 . . ?
Co1 O004 H00B 109.6 . . ?
H00A O004 H00B 104.4 . . ?
C48 O5 H5 109.5 . . ?
C1 N1 Co1 104.0(2) . . ?
C1 N1 C6 112.4(4) . . ?
C1 N1 C7 112.0(3) . . ?
C6 N1 Co1 106.9(2) . . ?
C7 N1 Co1 109.5(2) . . ?
C7 N1 C6 111.6(4) . . ?
C2 N2 Co1 108.3(2) . . ?
C2 N2 C21 111.0(3) . . ?
C3 N2 Co1 103.4(2) . . ?
C3 N2 C2 112.2(4) . . ?
C3 N2 C21 112.3(3) . . ?
C21 N2 Co1 109.4(2) . . ?
C4 N3 Co1 107.5(2) . . ?
C4 N3 C35 109.6(3) . . ?
C5 N3 Co1 103.7(2) . . ?
C5 N3 C4 114.1(4) . . ?
C5 N3 C35 114.5(4) . . ?
C35 N3 Co1 106.8(2) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 115.8(3) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N2 C2 H2A 108.5 . . ?
N2 C2 H2B 108.5 . . ?
C1 C2 N2 114.9(3) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N2 C3 H3A 108.5 . . ?
N2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 N2 115.2(3) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
N3 C4 H4A 108.2 . . ?
N3 C4 H4B 108.2 . . ?
C3 C4 N3 116.4(3) . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
N3 C5 H5A 108.3 . . ?
N3 C5 H5B 108.3 . . ?
N3 C5 C6 116.0(4) . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
N1 C6 H6A 108.5 . . ?
N1 C6 H6B 108.5 . . ?
C5 C6 N1 115.3(4) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
N1 C7 C8 116.1(3) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C9 C8 C7 120.7(4) . . ?
C13 C8 C7 120.7(4) . . ?
C13 C8 C9 118.5(4) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 117.5(4) . . ?
C10 C11 C14 121.3(4) . . ?
C12 C11 C14 121.1(4) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 121.0(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C11 120.3(4) . . ?
C19 C14 C11 121.6(4) . . ?
C19 C14 C15 118.1(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 C20 120.5(3) . . ?
C18 C17 C20 120.4(3) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.8(4) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
O1 C20 O2 126.4(3) . . ?
O1 C20 C17 116.7(3) . . ?
O2 C20 C17 116.9(3) . . ?
N2 C21 H21A 108.2 . . ?
N2 C21 H21B 108.2 . . ?
N2 C21 C22 116.2(4) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 C27 118.2(3) . . ?
C27 C22 C21 120.6(4) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C28 121.4(3) . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 C28 120.5(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(4) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C25 121.0(3) . . ?
C29 C28 C33 118.5(3) . . ?
C33 C28 C25 120.5(3) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 118.5(3) . . ?
C30 C31 C34 122.1(3) . . ?
C32 C31 C34 119.5(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
O3 C34 O4 124.0(3) . . ?
O3 C34 C31 115.8(3) . . ?
O4 C34 C31 120.2(3) . . ?
N3 C35 H35A 108.0 . . ?
N3 C35 H35B 108.0 . . ?
N3 C35 C36 117.0(4) . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 H35A 108.0 . . ?
C36 C35 H35B 108.0 . . ?
C37 C36 C35 123.8(4) . . ?
C37 C36 C41 117.8(4) . . ?
C41 C36 C35 118.2(4) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.9(4) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C40 117.5(4) . . ?
C38 C39 C42 121.2(4) . . ?
C40 C39 C42 121.3(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(4) . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C39 119.4(3) . . ?
C47 C42 C39 122.2(4) . . ?
C47 C42 C43 118.1(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(4) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(5) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C48 118.1(5) . . ?
C46 C45 C44 118.9(4) . . ?
C46 C45 C48 122.9(4) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.1(4) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 121.1(4) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
O5 C48 C45 113.7(4) . . ?
O6 C48 O5 123.7(5) . . ?
O6 C48 C45 122.5(5) . . ?
H8A O8 H8B 104.5 . . ?
C49 N4 C50 121.1(6) . . ?
C49 N4 C51 119.9(6) . . ?
C50 N4 C51 118.9(6) . . ?
O7 C49 N4 123.9(7) . . ?
O7 C49 H49 118.0 . . ?
N4 C49 H49 118.0 . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O004 H00A O2 0.85 1.85 2.611(3) 148.6 1_556 yes
O004 H00B O4 0.85 1.95 2.725(3) 150.7 2_556 yes
O5 H5 O4 0.84 1.79 2.626(4) 173.2 3_767 yes
O8 H8A O7 0.85 1.98 2.821(7) 173.5 3_667 yes
O8 H8B O7 0.85 2.06 2.896(8) 166.9 . yes

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 C20 O2 -2.0(5) 1_554 . . . ?
Co1 O1 C20 C17 177.9(2) 1_554 . . . ?
Co1 O3 C34 O4 -1.8(5) 2_546 . . . ?
Co1 O3 C34 C31 177.7(2) 2_546 . . . ?
Co1 N1 C1 C2 -42.2(5) . . . . ?
Co1 N1 C6 C5 -10.2(5) . . . . ?
Co1 N1 C7 C8 -169.0(4) . . . . ?
Co1 N2 C2 C1 -13.1(6) . . . . ?
Co1 N2 C3 C4 -42.0(5) . . . . ?
Co1 N2 C21 C22 -174.0(3) . . . . ?
Co1 N3 C4 C3 -9.3(5) . . . . ?
Co1 N3 C5 C6 -42.6(5) . . . . ?
Co1 N3 C35 C36 179.1(3) . . . . ?
N1 C1 C2 N2 39.4(7) . . . . ?
N1 C7 C8 C9 84.3(6) . . . . ?
N1 C7 C8 C13 -99.6(6) . . . . ?
N2 C3 C4 N3 36.8(6) . . . . ?
N2 C21 C22 C23 87.4(5) . . . . ?
N2 C21 C22 C27 -93.7(6) . . . . ?
N3 C5 C6 N1 37.7(7) . . . . ?
N3 C35 C36 C37 72.9(6) . . . . ?
N3 C35 C36 C41 -112.0(5) . . . . ?
C1 N1 C6 C5 -123.7(5) . . . . ?
C1 N1 C7 C8 -54.2(6) . . . . ?
C2 N2 C3 C4 74.4(5) . . . . ?
C2 N2 C21 C22 66.6(5) . . . . ?
C3 N2 C2 C1 -126.6(5) . . . . ?
C3 N2 C21 C22 -59.9(5) . . . . ?
C4 N3 C5 C6 74.1(5) . . . . ?
C4 N3 C35 C36 62.9(5) . . . . ?
C5 N3 C4 C3 -123.8(4) . . . . ?
C5 N3 C35 C36 -66.7(5) . . . . ?
C6 N1 C1 C2 73.1(5) . . . . ?
C6 N1 C7 C8 72.8(5) . . . . ?
C7 N1 C1 C2 -160.4(5) . . . . ?
C7 N1 C6 C5 109.6(5) . . . . ?
C7 C8 C9 C10 176.6(4) . . . . ?
C7 C8 C13 C12 -176.0(5) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C9 C8 C13 C12 0.2(8) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C9 C10 C11 C14 -176.6(4) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C10 C11 C14 C15 35.6(6) . . . . ?
C10 C11 C14 C19 -145.1(4) . . . . ?
C11 C12 C13 C8 0.1(8) . . . . ?
C11 C14 C15 C16 178.0(4) . . . . ?
C11 C14 C19 C18 -178.0(4) . . . . ?
C12 C11 C14 C15 -142.4(5) . . . . ?
C12 C11 C14 C19 36.9(6) . . . . ?
C13 C8 C9 C10 0.4(7) . . . . ?
C14 C11 C12 C13 177.1(5) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C14 C19 C18 1.3(6) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C15 C16 C17 C20 -178.8(3) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C16 C17 C20 O1 178.5(3) . . . . ?
C16 C17 C20 O2 -1.5(5) . . . . ?
C17 C18 C19 C14 -0.4(6) . . . . ?
C18 C17 C20 O1 -0.9(5) . . . . ?
C18 C17 C20 O2 179.0(3) . . . . ?
C19 C14 C15 C16 -1.4(6) . . . . ?
C20 C17 C18 C19 178.8(4) . . . . ?
C21 N2 C2 C1 106.9(5) . . . . ?
C21 N2 C3 C4 -159.8(4) . . . . ?
C21 C22 C23 C24 -179.7(4) . . . . ?
C21 C22 C27 C26 179.6(4) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C22 C27 C26 -1.4(7) . . . . ?
C23 C24 C25 C26 -1.4(7) . . . . ?
C23 C24 C25 C28 178.0(4) . . . . ?
C24 C25 C26 C27 1.3(7) . . . . ?
C24 C25 C28 C29 -34.6(6) . . . . ?
C24 C25 C28 C33 147.5(4) . . . . ?
C25 C26 C27 C22 0.2(7) . . . . ?
C25 C28 C29 C30 -175.1(4) . . . . ?
C25 C28 C33 C32 176.1(4) . . . . ?
C26 C25 C28 C29 144.8(4) . . . . ?
C26 C25 C28 C33 -33.1(6) . . . . ?
C27 C22 C23 C24 1.3(7) . . . . ?
C28 C25 C26 C27 -178.2(4) . . . . ?
C28 C29 C30 C31 -1.3(6) . . . . ?
C29 C28 C33 C32 -1.9(6) . . . . ?
C29 C30 C31 C32 -1.4(6) . . . . ?
C29 C30 C31 C34 178.3(3) . . . . ?
C30 C31 C32 C33 2.4(6) . . . . ?
C30 C31 C34 O3 166.5(3) . . . . ?
C30 C31 C34 O4 -14.0(5) . . . . ?
C31 C32 C33 C28 -0.8(6) . . . . ?
C32 C31 C34 O3 -13.8(5) . . . . ?
C32 C31 C34 O4 165.7(3) . . . . ?
C33 C28 C29 C30 2.9(6) . . . . ?
C34 C31 C32 C33 -177.3(3) . . . . ?
C35 N3 C4 C3 106.4(5) . . . . ?
C35 N3 C5 C6 -158.6(4) . . . . ?
C35 C36 C37 C38 176.5(5) . . . . ?
C35 C36 C41 C40 -174.0(4) . . . . ?
C36 C37 C38 C39 -5.5(9) . . . . ?
C37 C36 C41 C40 1.4(7) . . . . ?
C37 C38 C39 C40 6.5(7) . . . . ?
C37 C38 C39 C42 -175.5(5) . . . . ?
C38 C39 C40 C41 -3.7(7) . . . . ?
C38 C39 C42 C43 -36.0(6) . . . . ?
C38 C39 C42 C47 149.8(4) . . . . ?
C39 C40 C41 C36 -0.2(7) . . . . ?
C39 C42 C43 C44 -176.3(5) . . . . ?
C39 C42 C47 C46 178.5(4) . . . . ?
C40 C39 C42 C43 141.9(4) . . . . ?
C40 C39 C42 C47 -32.4(6) . . . . ?
C41 C36 C37 C38 1.3(8) . . . . ?
C42 C39 C40 C41 178.3(4) . . . . ?
C42 C43 C44 C45 -0.9(8) . . . . ?
C43 C42 C47 C46 4.1(6) . . . . ?
C43 C44 C45 C46 1.4(8) . . . . ?
C43 C44 C45 C48 178.2(5) . . . . ?
C44 C45 C46 C47 0.9(7) . . . . ?
C44 C45 C48 O5 176.6(5) . . . . ?
C44 C45 C48 O6 -4.4(10) . . . . ?
C45 C46 C47 C42 -3.7(6) . . . . ?
C46 C45 C48 O5 -6.7(8) . . . . ?
C46 C45 C48 O6 172.2(6) . . . . ?
C47 C42 C43 C44 -1.8(7) . . . . ?
C48 C45 C46 C47 -175.8(5) . . . . ?
C50 N4 C49 O7 -178.9(9) . . . . ?
C51 N4 C49 O7 1.5(13) . . . . ?

_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 0.031 0.000 0.000 657.5 144.1 '2 C3H7NO,6 H2O'
2 -0.606 0.500 0.500 657.5 144.1 '2 C3H7NO,6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.301
_oxdiff_exptl_absorpt_empirical_full_min 0.615
