# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1587007'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H58 N4 O14 Zn4'
_chemical_formula_sum            'C48 H58 N4 O14 Zn4'
_chemical_formula_weight         1176.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.086(9)
_cell_length_b                   18.293(11)
_cell_length_c                   13.570(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.875(10)
_cell_angle_gamma                90
_cell_volume                     3237(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6557
_cell_measurement_theta_min      2.5197
_cell_measurement_theta_max      27.5127

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7322
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25095
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.898
_reflns_number_total             12985
_reflns_number_gt                7560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     0.769
_reflns_Friedel_fraction_full    0.811

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3.2'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
'SQUEEZE has been used to remove solvent molecules'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(18)
_chemical_absolute_configuration none
_refine_ls_number_reflns         12985
_refine_ls_number_parameters     631
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2527
_refine_ls_wR_factor_gt          0.2045
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_restrained_S_all      0.774
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.001

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 0.98074(11) 0.12196(7) 0.53949(12) 0.0476(4) Uani 1 1 d . . . . .
Zn2 Zn 1.53980(12) 0.12255(7) 1.00538(12) 0.0483(4) Uani 1 1 d . . . . .
Zn3 Zn 1.48400(10) -0.05726(7) 0.98296(11) 0.0432(4) Uani 1 1 d . . . . .
Zn4 Zn 1.99072(11) -0.05819(7) 0.50104(11) 0.0445(4) Uani 1 1 d . . . . .
C16 C 0.9931(10) 0.2793(8) 0.5212(11) 0.046(3) Uani 1 1 d . U . . .
N4 N 1.0005(9) 0.3454(5) 0.5597(8) 0.045(2) Uani 1 1 d . . . . .
N2 N 1.5767(8) 0.3443(5) 1.0338(9) 0.049(3) Uani 1 1 d . . . . .
C8 C 1.4203(12) 0.2690(6) 1.0081(13) 0.065(4) Uani 1 1 d . U . . .
H8A H 1.3858 0.3001 1.0538 0.078 Uiso 1 1 calc R U . . .
O10 O 1.1333(8) -0.0311(5) 0.5282(9) 0.067(3) Uani 1 1 d . . . . .
N1 N 1.5956(8) 0.2215(5) 1.0307(9) 0.048(3) Uani 1 1 d . . . . .
O4 O 1.9604(7) 0.0616(4) 0.6664(7) 0.049(2) Uani 1 1 d . . . . .
O6 O 1.6155(7) -0.0517(5) 0.9324(8) 0.061(2) Uani 1 1 d . . . . .
O1 O 1.3995(8) 0.1930(5) 1.0296(9) 0.071(3) Uani 1 1 d . . . . .
O5 O 1.6656(8) 0.0610(5) 0.9803(8) 0.060(3) Uani 1 1 d . . . . .
C6 C 1.6918(9) 0.2540(6) 1.0465(10) 0.045(3) Uani 1 1 d . U . . .
C28 C 1.6830(11) -0.0016(8) 0.9457(11) 0.056(3) Uani 1 1 d . U . . .
C38 C 1.1711(11) 0.0329(8) 0.5458(11) 0.056(3) Uani 1 1 d . U . . .
O8 O 1.4009(7) 0.0078(6) 0.8971(8) 0.064(3) Uani 1 1 d . . . . .
O9 O 1.1221(7) 0.0893(5) 0.5304(8) 0.061(3) Uani 1 1 d . . . . .
C25 C 1.9098(9) -0.0180(6) 0.7922(9) 0.045(2) Uani 1 1 d . U . . .
H25A H 1.9326 -0.0686 0.8032 0.054 Uiso 1 1 calc R U . . .
O3 O 1.9344(9) -0.0562(6) 0.6282(8) 0.070(3) Uani 1 1 d . . . . .
O2 O 1.0041(13) 0.1889(6) 0.3974(10) 0.094(4) Uani 1 1 d . . . . .
C5 C 1.6795(9) 0.3280(6) 1.0475(11) 0.048(3) Uani 1 1 d . U . . .
C27 C 1.7451(12) 0.0488(11) 0.7533(13) 0.077(5) Uani 1 1 d . U . . .
H27A H 1.7747 0.0913 0.7861 0.116 Uiso 1 1 calc R U . . .
H27B H 1.7591 0.0496 0.6850 0.116 Uiso 1 1 calc R U . . .
H27C H 1.6723 0.0488 0.7578 0.116 Uiso 1 1 calc R U . . .
C39 C 1.2890(18) 0.1560(8) 0.6882(15) 0.092(6) Uani 1 1 d . U . . .
H39A H 1.2938 0.1744 0.7546 0.138 Uiso 1 1 calc R U . . .
H39B H 1.3451 0.1744 0.6543 0.138 Uiso 1 1 calc R U . . .
H39C H 1.2254 0.1716 0.6541 0.138 Uiso 1 1 calc R U . . .
C4 C 1.7673(10) 0.3759(7) 1.0671(12) 0.058(3) Uani 1 1 d . U . . .
H4A H 1.7608 0.4264 1.0698 0.069 Uiso 1 1 calc R U . . .
C15 C 0.9959(13) 0.2597(7) 0.6752(11) 0.060(3) Uani 1 1 d . U . . .
C3 C 1.8613(12) 0.3411(8) 1.0816(14) 0.070(3) Uani 1 1 d . U . . .
H3A H 1.9205 0.3694 1.0878 0.084 Uiso 1 1 calc R U . . .
C2 C 1.8708(12) 0.2652(7) 1.0872(14) 0.070(3) Uani 1 1 d . U . . .
H2B H 1.9338 0.2444 1.1082 0.084 Uiso 1 1 calc R U . . .
C37 C 1.4299(10) 0.0548(7) 0.8382(11) 0.052(3) Uani 1 1 d . U . . .
C23 C 1.9646(12) 0.0233(9) 0.8744(11) 0.062(3) Uani 1 1 d . U . . .
H23A H 1.9887 0.0702 0.8522 0.074 Uiso 1 1 calc R U . . .
H23B H 2.0222 -0.0042 0.9051 0.074 Uiso 1 1 calc R U . . .
C35 C 1.2930(12) 0.0733(8) 0.6903(12) 0.061(3) Uani 1 1 d . U . . .
C31 C 1.2857(12) 0.0391(8) 0.5874(13) 0.065(3) Uani 1 1 d . U . . .
C17 C 1.0008(13) 0.3323(7) 0.6603(11) 0.058(3) Uani 1 1 d . U . . .
C33 C 1.4145(14) -0.0298(10) 0.6936(15) 0.086(4) Uani 1 1 d . U . . .
H33A H 1.4830 -0.0383 0.6739 0.103 Uiso 1 1 calc R U . . .
H33B H 1.4012 -0.0644 0.7452 0.103 Uiso 1 1 calc R U . . .
C1 C 1.7877(11) 0.2211(7) 1.0620(12) 0.060(3) Uani 1 1 d . U . . .
H1A H 1.7952 0.1709 1.0555 0.072 Uiso 1 1 calc R U . . .
C18 C 1.0022(15) 0.3849(9) 0.7416(12) 0.074(4) Uani 1 1 d . U . . .
H18A H 1.0058 0.4351 0.7318 0.089 Uiso 1 1 calc R U . . .
C26 C 1.8190(14) -0.0971(10) 0.9600(17) 0.093(6) Uani 1 1 d . U . . .
H26A H 1.7665 -0.1317 0.9390 0.140 Uiso 1 1 calc R U . . .
H26B H 1.8831 -0.1127 0.9376 0.140 Uiso 1 1 calc R U . . .
H26C H 1.8252 -0.0940 1.0309 0.140 Uiso 1 1 calc R U . . .
C7 C 1.3760(14) 0.2852(8) 0.9024(14) 0.080(5) Uani 1 1 d . U . . .
H7A H 1.3890 0.3353 0.8866 0.120 Uiso 1 1 calc R U . . .
H7B H 1.4077 0.2539 0.8571 0.120 Uiso 1 1 calc R U . . .
H7C H 1.3033 0.2766 0.8971 0.120 Uiso 1 1 calc R U . . .
C11 C 0.9835(13) 0.2637(7) 0.4119(12) 0.062(3) Uani 1 1 d . U . . .
H11A H 1.0347 0.2928 0.3806 0.075 Uiso 1 1 calc R U . . .
C19 C 0.9979(17) 0.3549(10) 0.8314(14) 0.083(4) Uani 1 1 d . U . . .
H19A H 0.9917 0.3858 0.8849 0.100 Uiso 1 1 calc R U . . .
C24 C 1.7922(11) -0.0207(8) 0.8030(11) 0.058(3) Uani 1 1 d . U . . .
C36 C 1.3383(14) 0.0783(12) 0.5087(15) 0.097(6) Uani 1 1 d . U . . .
H36A H 1.3282 0.0517 0.4477 0.145 Uiso 1 1 calc R U . . .
H36B H 1.3099 0.1265 0.4997 0.145 Uiso 1 1 calc R U . . .
H36C H 1.4104 0.0819 0.5283 0.145 Uiso 1 1 calc R U . . .
O7 O 1.4849(7) 0.1099(5) 0.8660(8) 0.064(3) Uani 1 1 d . . . . .
N3 N 0.9898(9) 0.2244(5) 0.5865(8) 0.049(3) Uani 1 1 d . . . . .
C21 C 1.7894(10) -0.0186(7) 0.9144(10) 0.052(3) Uani 1 1 d . U . . .
C9 C 1.5328(10) 0.2798(7) 1.0260(11) 0.054(3) Uani 1 1 d . U . . .
C32 C 1.4044(11) 0.0478(8) 0.7299(11) 0.057(3) Uani 1 1 d . U . . .
H32A H 1.4533 0.0779 0.6971 0.068 Uiso 1 1 calc R U . . .
C29 C 1.9377(9) -0.0007(7) 0.6891(9) 0.044(3) Uani 1 1 d . U . . .
C40 C 1.2136(12) 0.0393(12) 0.7548(13) 0.077(5) Uani 1 1 d . U . . .
H40A H 1.2194 -0.0130 0.7536 0.115 Uiso 1 1 calc R U . . .
H40B H 1.2262 0.0564 0.8216 0.115 Uiso 1 1 calc R U . . .
H40C H 1.1458 0.0534 0.7292 0.115 Uiso 1 1 calc R U . . .
C22 C 1.8744(12) 0.0334(9) 0.9497(13) 0.070(3) Uani 1 1 d . U . . .
H22A H 1.9003 0.0217 1.0170 0.084 Uiso 1 1 calc R U . . .
H22B H 1.8495 0.0833 0.9480 0.084 Uiso 1 1 calc R U . . .
O11 O 1.5178(8) 0.0798(5) 1.1359(8) 0.059(2) Uani 1 1 d . . . . .
O12 O 1.5125(8) -0.0410(5) 1.1233(8) 0.060(3) Uani 1 1 d . . . . .
C42 C 1.5716(14) 0.0125(10) 1.2815(14) 0.078(3) Uani 1 1 d . U . . .
C41 C 1.5316(10) 0.0173(8) 1.1696(11) 0.052(3) Uani 1 1 d . U . . .
C12 C 0.8767(16) 0.2848(13) 0.3663(14) 0.101(6) Uani 1 1 d . U . . .
H12A H 0.8652 0.3359 0.3774 0.152 Uiso 1 1 calc R U . . .
H12B H 0.8720 0.2753 0.2965 0.152 Uiso 1 1 calc R U . . .
H12C H 0.8260 0.2566 0.3964 0.152 Uiso 1 1 calc R U . . .
C13 C 0.9969(16) 0.2313(9) 0.7681(13) 0.084(4) Uani 1 1 d . U . . .
H13A H 0.9949 0.1816 0.7822 0.100 Uiso 1 1 calc R U . . .
C30 C 1.7441(13) -0.0864(11) 0.7497(14) 0.085(5) Uani 1 1 d . U . . .
H30A H 1.7504 -0.0817 0.6800 0.128 Uiso 1 1 calc R U . . .
H30B H 1.7785 -0.1300 0.7738 0.128 Uiso 1 1 calc R U . . .
H30C H 1.6729 -0.0891 0.7613 0.128 Uiso 1 1 calc R U . . .
C46 C 1.7469(13) 0.0473(15) 1.2318(14) 0.103(7) Uani 1 1 d . U . . .
H46A H 1.7289 0.0315 1.1651 0.154 Uiso 1 1 calc R U . . .
H46B H 1.7295 0.0980 1.2380 0.154 Uiso 1 1 calc R U . . .
H46C H 1.8193 0.0410 1.2476 0.154 Uiso 1 1 calc R U . . .
C34 C 1.3380(14) -0.0379(10) 0.6082(14) 0.085(4) Uani 1 1 d . U . . .
H34A H 1.2869 -0.0738 0.6226 0.102 Uiso 1 1 calc R U . . .
H34B H 1.3710 -0.0541 0.5507 0.102 Uiso 1 1 calc R U . . .
C20 C 1.0016(17) 0.2913(12) 0.8460(16) 0.097(4) Uani 1 1 d . U . . .
H20A H 1.0080 0.2764 0.9117 0.116 Uiso 1 1 calc R U . . .
C43 C 1.5143(14) -0.0595(13) 1.3154(17) 0.135(8) Uani 1 1 d . U . . .
H43A H 1.5271 -0.0991 1.2718 0.202 Uiso 1 1 calc R U . . .
H43B H 1.5395 -0.0720 1.3817 0.202 Uiso 1 1 calc DR U . . .
H43C H 1.4418 -0.0504 1.3129 0.202 Uiso 1 1 calc R U . . .
O13 O 1.8457(8) 0.0969(5) 1.4799(9) 0.068(3) Uani 1 1 d . . . . .
C47 C 1.7289(18) -0.0746(16) 1.270(2) 0.144(9) Uani 1 1 d . U . . .
H47A H 1.6974 -0.1101 1.3102 0.217 Uiso 1 1 calc DR U . . .
H47B H 1.7095 -0.0841 1.2018 0.217 Uiso 1 1 calc R U . . .
H47C H 1.8021 -0.0778 1.2825 0.217 Uiso 1 1 calc R U . . .
C49 C 1.5624(18) 0.0803(13) 1.3381(18) 0.106(5) Uani 1 1 d . U . . .
H49A H 1.4921 0.0873 1.3538 0.128 Uiso 1 1 calc R U . . .
H49B H 1.5824 0.1220 1.2998 0.128 Uiso 1 1 calc R U . . .
O0AA O 1.8943(9) -0.0049(7) 1.4145(9) 0.082(4) Uani 1 1 d . . . . .
C0AA C 1.7149(12) 0.0254(11) 1.4045(14) 0.079(4) Uani 1 1 d . U . . .
H0AA H 1.7032 -0.0207 1.4387 0.095 Uiso 1 1 calc DR U . . .
C50 C 1.8203(12) 0.0409(9) 1.4353(11) 0.064(4) Uani 1 1 d . U . . .
C51 C 1.6391(16) 0.0725(13) 1.4405(17) 0.104(5) Uani 1 1 d . U . . .
H51A H 1.6677 0.1192 1.4625 0.124 Uiso 1 1 calc R U . . .
H51B H 1.6048 0.0499 1.4934 0.124 Uiso 1 1 calc R U . . .
C44 C 1.6921(16) 0.0049(13) 1.2980(16) 0.096(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O9 1.958(10) . ?
Zn1 O13 1.935(10) 1_454 ?
Zn1 N3 1.980(9) . ?
Zn1 O4 2.082(9) 1_455 ?
Zn1 O2 2.326(13) . ?
Zn2 N1 1.971(9) . ?
Zn2 O7 1.979(11) . ?
Zn2 O11 1.979(10) . ?
Zn2 O5 2.046(10) . ?
Zn2 O1 2.291(11) . ?
Zn3 O6 1.909(9) . ?
Zn3 O8 1.934(9) . ?
Zn3 O12 1.933(10) . ?
Zn3 N2 1.974(10) 2_847 ?
Zn4 O0AA 1.915(11) 1_554 ?
Zn4 O3 1.933(10) . ?
Zn4 O10 1.935(10) 1_655 ?
Zn4 N4 1.954(10) 2_846 ?
C16 N4 1.318(17) . ?
C16 N3 1.342(17) . ?
C16 C11 1.51(2) . ?
N4 C17 1.386(18) . ?
N4 Zn4 1.954(10) 2_856 ?
N2 C9 1.313(16) . ?
N2 C5 1.375(16) . ?
N2 Zn3 1.974(10) 2_857 ?
C8 O1 1.451(15) . ?
C8 C9 1.484(19) . ?
C8 C7 1.53(2) . ?
O10 C38 1.286(16) . ?
O10 Zn4 1.935(10) 1_455 ?
N1 C9 1.344(16) . ?
N1 C6 1.393(15) . ?
O4 C29 1.224(13) . ?
O4 Zn1 2.082(9) 1_655 ?
O6 C28 1.275(16) . ?
O5 C28 1.265(16) . ?
C6 C5 1.362(15) . ?
C6 C1 1.391(17) . ?
C28 C21 1.52(2) . ?
C38 O9 1.223(17) . ?
C38 C31 1.56(2) . ?
O8 C37 1.254(16) . ?
C25 C23 1.482(18) . ?
C25 C29 1.509(18) . ?
C25 C24 1.560(18) . ?
O3 C29 1.307(16) . ?
O2 C11 1.412(17) . ?
C5 C4 1.451(17) . ?
C27 C24 1.54(2) . ?
C39 C35 1.514(19) . ?
C4 C3 1.385(19) . ?
C15 C17 1.346(17) . ?
C15 N3 1.363(17) . ?
C15 C13 1.36(2) . ?
C3 C2 1.39(2) . ?
C2 C1 1.374(19) . ?
C37 O7 1.277(15) . ?
C37 C32 1.48(2) . ?
C23 C22 1.64(2) . ?
C35 C31 1.53(2) . ?
C35 C40 1.54(2) . ?
C35 C32 1.580(19) . ?
C31 C36 1.50(2) . ?
C31 C34 1.58(2) . ?
C17 C18 1.46(2) . ?
C33 C34 1.47(2) . ?
C33 C32 1.51(2) . ?
C18 C19 1.34(2) . ?
C26 C21 1.60(2) . ?
C11 C12 1.53(2) . ?
C19 C20 1.18(2) . ?
C24 C30 1.51(2) . ?
C24 C21 1.51(2) . ?
C21 C22 1.51(2) . ?
O11 C41 1.239(16) . ?
O12 C41 1.251(17) . ?
C42 C49 1.47(3) . ?
C42 C41 1.57(2) . ?
C42 C44 1.58(3) . ?
C42 C43 1.60(3) . ?
C13 C20 1.52(3) . ?
C46 C44 1.43(3) . ?
O13 C50 1.222(17) . ?
O13 Zn1 1.935(10) 1_656 ?
C47 C44 1.59(3) . ?
C49 C51 1.65(3) . ?
O0AA C50 1.329(18) . ?
O0AA Zn4 1.915(11) 1_556 ?
C0AA C51 1.43(3) . ?
C0AA C50 1.44(2) . ?
C0AA C44 1.50(3) . ?

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
O9 Zn1 O13 137.4(5) . 1_454 ?
O9 Zn1 N3 106.1(4) . . ?
O13 Zn1 N3 112.7(4) 1_454 . ?
O9 Zn1 O4 94.5(4) . 1_455 ?
O13 Zn1 O4 92.5(4) 1_454 1_455 ?
N3 Zn1 O4 104.1(4) . 1_455 ?
O9 Zn1 O2 85.2(5) . . ?
O13 Zn1 O2 87.6(5) 1_454 . ?
N3 Zn1 O2 76.1(4) . . ?
O4 Zn1 O2 179.7(4) 1_455 . ?
N1 Zn2 O7 111.9(4) . . ?
N1 Zn2 O11 106.7(5) . . ?
O7 Zn2 O11 137.8(4) . . ?
N1 Zn2 O5 104.1(4) . . ?
O7 Zn2 O5 90.5(4) . . ?
O11 Zn2 O5 96.4(4) . . ?
N1 Zn2 O1 75.4(4) . . ?
O7 Zn2 O1 88.4(4) . . ?
O11 Zn2 O1 85.1(4) . . ?
O5 Zn2 O1 178.5(5) . . ?
O6 Zn3 O8 103.2(4) . . ?
O6 Zn3 O12 104.0(5) . . ?
O8 Zn3 O12 123.4(5) . . ?
O6 Zn3 N2 112.0(4) . 2_847 ?
O8 Zn3 N2 106.9(5) . 2_847 ?
O12 Zn3 N2 107.2(4) . 2_847 ?
O0AA Zn4 O3 104.9(6) 1_554 . ?
O0AA Zn4 O10 124.1(5) 1_554 1_655 ?
O3 Zn4 O10 105.0(5) . 1_655 ?
O0AA Zn4 N4 105.1(5) 1_554 2_846 ?
O3 Zn4 N4 115.7(5) . 2_846 ?
O10 Zn4 N4 102.8(4) 1_655 2_846 ?
N4 C16 N3 115.5(12) . . ?
N4 C16 C11 124.2(12) . . ?
N3 C16 C11 120.2(12) . . ?
C16 N4 C17 103.0(11) . . ?
C16 N4 Zn4 131.7(10) . 2_856 ?
C17 N4 Zn4 125.2(8) . 2_856 ?
C9 N2 C5 103.4(10) . . ?
C9 N2 Zn3 129.9(9) . 2_857 ?
C5 N2 Zn3 126.4(8) . 2_857 ?
O1 C8 C9 107.2(11) . . ?
O1 C8 C7 108.2(11) . . ?
C9 C8 C7 114.8(15) . . ?
C38 O10 Zn4 128.1(9) . 1_455 ?
C9 N1 C6 102.1(9) . . ?
C9 N1 Zn2 120.3(9) . . ?
C6 N1 Zn2 137.4(8) . . ?
C29 O4 Zn1 138.8(9) . 1_655 ?
C28 O6 Zn3 128.5(10) . . ?
C8 O1 Zn2 110.1(9) . . ?
C28 O5 Zn2 137.1(9) . . ?
C5 C6 C1 122.3(11) . . ?
C5 C6 N1 108.6(10) . . ?
C1 C6 N1 129.1(10) . . ?
O6 C28 O5 124.0(13) . . ?
O6 C28 C21 116.8(12) . . ?
O5 C28 C21 119.2(13) . . ?
O9 C38 O10 123.3(13) . . ?
O9 C38 C31 118.2(13) . . ?
O10 C38 C31 118.4(13) . . ?
C37 O8 Zn3 128.4(9) . . ?
C38 O9 Zn1 136.9(10) . . ?
C23 C25 C29 116.9(11) . . ?
C23 C25 C24 111.3(11) . . ?
C29 C25 C24 114.3(10) . . ?
C29 O3 Zn4 125.8(8) . . ?
C11 O2 Zn1 110.8(10) . . ?
C6 C5 N2 109.2(11) . . ?
C6 C5 C4 120.6(11) . . ?
N2 C5 C4 130.1(11) . . ?
C3 C4 C5 115.4(12) . . ?
C17 C15 N3 109.5(12) . . ?
C17 C15 C13 121.2(15) . . ?
N3 C15 C13 129.3(12) . . ?
C2 C3 C4 122.6(14) . . ?
C1 C2 C3 120.3(14) . . ?
O8 C37 O7 123.2(13) . . ?
O8 C37 C32 121.1(12) . . ?
O7 C37 C32 115.7(13) . . ?
C25 C23 C22 101.4(12) . . ?
C39 C35 C31 113.0(15) . . ?
C39 C35 C40 112.9(17) . . ?
C31 C35 C40 111.2(13) . . ?
C39 C35 C32 109.3(14) . . ?
C31 C35 C32 100.1(12) . . ?
C40 C35 C32 109.5(13) . . ?
C36 C31 C35 117.3(14) . . ?
C36 C31 C38 105.2(13) . . ?
C35 C31 C38 110.1(14) . . ?
C36 C31 C34 109.6(16) . . ?
C35 C31 C34 102.0(13) . . ?
C38 C31 C34 112.8(13) . . ?
C15 C17 N4 108.8(13) . . ?
C15 C17 C18 122.3(14) . . ?
N4 C17 C18 128.9(12) . . ?
C34 C33 C32 106.2(14) . . ?
C2 C1 C6 117.9(11) . . ?
C19 C18 C17 114.7(14) . . ?
O2 C11 C16 108.7(12) . . ?
O2 C11 C12 111.5(15) . . ?
C16 C11 C12 110.3(14) . . ?
C20 C19 C18 123(2) . . ?
C30 C24 C21 116.9(14) . . ?
C30 C24 C27 108.1(14) . . ?
C21 C24 C27 111.9(13) . . ?
C30 C24 C25 110.7(13) . . ?
C21 C24 C25 101.6(10) . . ?
C27 C24 C25 107.0(12) . . ?
C37 O7 Zn2 121.6(9) . . ?
C16 N3 C15 103.1(10) . . ?
C16 N3 Zn1 120.0(9) . . ?
C15 N3 Zn1 136.9(9) . . ?
C22 C21 C24 104.6(12) . . ?
C22 C21 C28 116.6(13) . . ?
C24 C21 C28 112.6(11) . . ?
C22 C21 C26 107.2(13) . . ?
C24 C21 C26 109.8(13) . . ?
C28 C21 C26 105.9(12) . . ?
N2 C9 N1 116.5(11) . . ?
N2 C9 C8 123.6(11) . . ?
N1 C9 C8 119.8(11) . . ?
C37 C32 C33 112.7(13) . . ?
C37 C32 C35 115.7(13) . . ?
C33 C32 C35 105.7(11) . . ?
O4 C29 O3 124.1(12) . . ?
O4 C29 C25 120.7(12) . . ?
O3 C29 C25 115.2(10) . . ?
C21 C22 C23 106.4(12) . . ?
C41 O11 Zn2 131.9(10) . . ?
C41 O12 Zn3 129.7(9) . . ?
C49 C42 C41 115.1(16) . . ?
C49 C42 C44 97.1(16) . . ?
C41 C42 C44 112.9(15) . . ?
C49 C42 C43 118.9(18) . . ?
C41 C42 C43 101.4(13) . . ?
C44 C42 C43 111.9(16) . . ?
O11 C41 O12 125.8(14) . . ?
O11 C41 C42 115.8(13) . . ?
O12 C41 C42 118.3(13) . . ?
C15 C13 C20 111.4(15) . . ?
C33 C34 C31 107.8(14) . . ?
C19 C20 C13 127(2) . . ?
C50 O13 Zn1 127.3(10) . 1_656 ?
C42 C49 C51 107.2(17) . . ?
C50 O0AA Zn4 130.2(10) . 1_556 ?
C51 C0AA C50 117.3(16) . . ?
C51 C0AA C44 113.1(17) . . ?
C50 C0AA C44 115.9(17) . . ?
O13 C50 O0AA 117.5(15) . . ?
O13 C50 C0AA 121.6(15) . . ?
O0AA C50 C0AA 120.9(14) . . ?
C0AA C51 C49 98.9(17) . . ?
C46 C44 C0AA 113.8(18) . . ?
C46 C44 C42 114.4(17) . . ?
C0AA C44 C42 103.2(17) . . ?
C46 C44 C47 100(2) . . ?
C0AA C44 C47 114.7(19) . . ?
C42 C44 C47 111.5(17) . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.091



# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.051 0.500 1055 323 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?




####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1587008'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H45 Co N2 O11 Zn2'
_chemical_formula_sum            'C33 H45 Co N2 O11 Zn2'
_chemical_formula_weight         835.38

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.606(3)
_cell_length_b                   14.404(3)
_cell_length_c                   23.214(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4549.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12954
_cell_measurement_theta_min      2.2534
_cell_measurement_theta_max      27.4971

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.454
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8982
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            36327
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10389
_reflns_number_gt                9166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3.2'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
'SQUEEZE has been used to remove solvent molecules'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3119 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.185(11)
_chemical_absolute_configuration none
_refine_ls_number_reflns         10389
_refine_ls_number_parameters     442
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.2302
_refine_ls_wR_factor_gt          0.2227
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.37195(6) 0.98303(6) 0.87231(3) 0.0487(2) Uani 1 1 d . . . . .
Zn2 Zn 0.13027(5) 1.02238(6) 0.63035(3) 0.0464(2) Uani 1 1 d . . . . .
Co3 Co 0.25157(6) 1.00324(5) 0.75094(3) 0.0337(2) Uani 1 1 d . . . . .
O1 O 0.2516(3) 0.9698(4) 0.66242(19) 0.0517(11) Uani 1 1 d . . . . .
O2 O 0.2521(3) 1.0379(3) 0.84013(17) 0.0454(9) Uani 1 1 d . . . . .
O3 O 0.1049(3) 0.9697(4) 0.75982(19) 0.0550(12) Uani 1 1 d . . . . .
O4 O 0.3661(5) 0.8522(4) 0.8518(2) 0.0676(15) Uani 1 1 d . . . . .
O5 O 0.3994(3) 1.0362(4) 0.74254(19) 0.0500(11) Uani 1 1 d . . . . .
O6 O 0.1336(5) 1.1543(4) 0.6497(2) 0.0673(14) Uani 1 1 d . . . . .
O7 O 0.2888(4) 0.8654(3) 0.7685(2) 0.0542(12) Uani 1 1 d . . . . .
O8 O 0.4778(4) 1.0412(5) 0.82667(19) 0.0631(15) Uani 1 1 d . . . . .
O9 O 0.2137(4) 1.1415(3) 0.7342(2) 0.0521(11) Uani 1 1 d . . . . .
O10 O 0.0287(4) 0.9608(5) 0.6762(2) 0.0702(17) Uani 1 1 d . . . . .
C2 C 0.4725(5) 1.0516(5) 0.7724(3) 0.0469(14) Uani 1 1 d . U . . .
C3 C 0.0323(4) 0.9528(4) 0.7292(3) 0.0397(12) Uani 1 1 d . . . . .
C4 C 0.1690(5) 1.1866(4) 0.6965(3) 0.0450(14) Uani 1 1 d . U . . .
C5 C 0.1594(5) 1.2916(4) 0.7045(3) 0.0479(14) Uani 1 1 d . U . . .
C6 C 0.3298(5) 0.8194(4) 0.8053(3) 0.0460(14) Uani 1 1 d . . . . .
C9 C 0.5487(5) 1.1870(5) 0.7149(3) 0.0499(15) Uani 1 1 d . U . . .
C10 C 0.5621(4) 1.0871(4) 0.7410(3) 0.0416(12) Uani 1 1 d . U . . .
C11 C 0.4980(7) 1.2510(4) 0.7605(5) 0.070(3) Uani 1 1 d . U . . .
H11A H 0.5373 1.2528 0.7949 0.105 Uiso 1 1 calc R U . . .
H11B H 0.4916 1.3126 0.7452 0.105 Uiso 1 1 calc R U . . .
H11C H 0.4341 1.2269 0.7695 0.105 Uiso 1 1 calc R U . . .
C12 C 0.7177(5) 1.1742(5) 0.7529(4) 0.0651(18) Uani 1 1 d . U . . .
H12A H 0.7771 1.1452 0.7385 0.078 Uiso 1 1 calc R U . . .
H12B H 0.7360 1.2224 0.7801 0.078 Uiso 1 1 calc R U . . .
C14 C 0.2080(6) 1.3249(6) 0.7596(4) 0.072(2) Uani 1 1 d . U . . .
H14A H 0.2063 1.2764 0.7886 0.086 Uiso 1 1 calc R U . . .
H14B H 0.2761 1.3413 0.7523 0.086 Uiso 1 1 calc R U . . .
C15 C 0.3166(7) 0.9276(8) 0.6417(3) 0.091(3) Uani 1 1 d D U . . .
H15A H 0.3328 0.8757 0.6665 0.109 Uiso 1 1 calc R U . . .
H15B H 0.3741 0.9673 0.6393 0.109 Uiso 1 1 calc R U . . .
C13 C 0.6517(5) 1.1019(6) 0.7822(4) 0.069(2) Uani 1 1 d . U . . .
H13A H 0.6297 1.1243 0.8195 0.083 Uiso 1 1 calc R U . . .
H13B H 0.6871 1.0441 0.7877 0.083 Uiso 1 1 calc R U . . .
C16 C 0.1510(6) 1.4091(7) 0.7799(4) 0.077(2) Uani 1 1 d . U . . .
H16A H 0.1911 1.4646 0.7770 0.093 Uiso 1 1 calc R U . . .
H16B H 0.1308 1.4014 0.8197 0.093 Uiso 1 1 calc R U . . .
C17 C 0.1800(8) 1.0855(9) 0.8583(3) 0.117(5) Uani 1 1 d D U . . .
H17A H 0.1191 1.0587 0.8442 0.141 Uiso 1 1 calc R U . . .
H17B H 0.1848 1.1483 0.8435 0.141 Uiso 1 1 calc R U . . .
C18 C 0.4838(6) 1.1858(7) 0.6605(3) 0.070(2) Uani 1 1 d . U . . .
H18A H 0.5135 1.1468 0.6318 0.105 Uiso 1 1 calc R U . . .
H18B H 0.4199 1.1620 0.6701 0.105 Uiso 1 1 calc R U . . .
H18C H 0.4775 1.2478 0.6457 0.105 Uiso 1 1 calc R U . . .
C21 C 0.1787(8) 1.0878(11) 0.9245(3) 0.115(5) Uani 1 1 d D U . . .
H21A H 0.1238 1.1240 0.9374 0.173 Uiso 1 1 calc R U . . .
H21B H 0.1730 1.0256 0.9390 0.173 Uiso 1 1 calc R U . . .
H21C H 0.2386 1.1151 0.9383 0.173 Uiso 1 1 calc R U . . .
C24 C 0.0609(5) 1.4168(5) 0.7405(3) 0.0507(15) Uani 1 1 d . U . . .
H24A H 0.0772 1.4607 0.7097 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6566(4) 1.2161(4) 0.7023(3) 0.0458(13) Uani 1 1 d . U . . .
H25A H 0.6773 1.1855 0.6666 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5873(7) 1.0134(6) 0.6961(4) 0.075(2) Uani 1 1 d . U . . .
H26A H 0.6441 1.0326 0.6747 0.112 Uiso 1 1 calc R U . . .
H26B H 0.6007 0.9556 0.7151 0.112 Uiso 1 1 calc R U . . .
H26C H 0.5327 1.0057 0.6703 0.112 Uiso 1 1 calc R U . . .
C27 C -0.0082(8) 1.3244(8) 0.6574(4) 0.091(3) Uani 1 1 d . U . . .
H27A H 0.0231 1.3668 0.6313 0.136 Uiso 1 1 calc R U . . .
H27B H -0.0104 1.2637 0.6404 0.136 Uiso 1 1 calc R U . . .
H27C H -0.0738 1.3453 0.6652 0.136 Uiso 1 1 calc R U . . .
C28 C 0.2070(8) 1.3411(7) 0.6517(4) 0.088(3) Uani 1 1 d . U . . .
H28A H 0.1761 1.3199 0.6169 0.132 Uiso 1 1 calc R U . . .
H28B H 0.1983 1.4070 0.6553 0.132 Uiso 1 1 calc R U . . .
H28C H 0.2759 1.3270 0.6504 0.132 Uiso 1 1 calc R U . . .
C29 C 0.2923(8) 0.8907(9) 0.5812(3) 0.109(4) Uani 1 1 d D U . . .
H29A H 0.3476 0.8570 0.5664 0.164 Uiso 1 1 calc R U . . .
H29B H 0.2364 0.8503 0.5834 0.164 Uiso 1 1 calc R U . . .
H29C H 0.2777 0.9419 0.5561 0.164 Uiso 1 1 calc R U . . .
C31 C 0.0495(6) 1.3205(5) 0.7130(3) 0.0588(17) Uani 1 1 d . U . . .
C32 C 0.0001(8) 1.2530(5) 0.7550(5) 0.066(2) Uani 1 1 d . U . . .
H32A H 0.0371 1.2508 0.7902 0.100 Uiso 1 1 calc R U . . .
H32B H -0.0655 1.2737 0.7630 0.100 Uiso 1 1 calc R U . . .
H32C H -0.0021 1.1922 0.7382 0.100 Uiso 1 1 calc R U . . .
C33 C 0.3666(5) 0.9871(7) 1.0010(3) 0.0647(19) Uani 1 1 d D U . . .
N1 N 0.4181(4) 0.9881(5) 0.9529(2) 0.0574(15) Uani 1 1 d . . . . .
N2 N 0.0865(5) 1.0171(6) 0.5501(2) 0.0632(18) Uani 1 1 d . . . . .
C1 C -0.0095(6) 1.0327(8) 0.5329(3) 0.067(2) Uani 1 1 d . U . . .
C7 C 0.5130(6) 0.9731(7) 0.9730(3) 0.0622(18) Uani 1 1 d . U . . .
C8 C 0.6009(6) 0.9677(10) 0.9437(4) 0.086(3) Uani 1 1 d . U . . .
H8A H 0.6046 0.9806 0.9045 0.103 Uiso 1 1 calc R U . . .
C19 C -0.0949(7) 1.0444(11) 0.5658(4) 0.098(3) Uani 1 1 d . U . . .
H19A H -0.0927 1.0485 0.6058 0.118 Uiso 1 1 calc R U . . .
C20 C -0.1832(7) 1.0496(13) 0.5357(4) 0.112(4) Uani 1 1 d . U . . .
H20A H -0.2426 1.0480 0.5555 0.134 Uiso 1 1 calc R U . . .
C23 C 0.6827(9) 0.9426(13) 0.9745(5) 0.124(4) Uani 1 1 d . U . . .
H23A H 0.7379 0.9203 0.9554 0.149 Uiso 1 1 calc R U . . .
C34 C 0.2589(13) 0.9573(17) 1.0014(7) 0.161(5) Uani 1 1 d D U . . .
C22 C 0.191(3) 0.878(2) 1.0334(11) 0.293(11) Uani 1 1 d D U . . .
H22A H 0.2001 0.8820 1.0743 0.439 Uiso 1 1 calc R U . . .
H22B H 0.1235 0.8874 1.0240 0.439 Uiso 1 1 calc R U . . .
H22C H 0.2113 0.8172 1.0205 0.439 Uiso 1 1 calc R U . . .
O11 O 0.2317(11) 0.9346(17) 0.9427(7) 0.233(8) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.945(5) . ?
Zn1 O2 1.960(4) . ?
Zn1 O8 1.974(5) . ?
Zn1 N1 1.975(6) . ?
Zn2 O6 1.954(6) . ?
Zn2 N2 1.957(5) . ?
Zn2 O10 1.957(5) . ?
Zn2 O1 1.963(5) . ?
Co3 O3 2.063(5) . ?
Co3 O5 2.076(4) . ?
Co3 O7 2.089(5) . ?
Co3 O9 2.093(4) . ?
Co3 O1 2.111(4) . ?
Co3 O2 2.130(4) . ?
O1 C15 1.176(10) . ?
O2 C17 1.269(9) . ?
O3 C3 1.241(7) . ?
O4 C6 1.278(8) . ?
O5 C2 1.232(8) . ?
O6 C4 1.275(8) . ?
O7 C6 1.215(8) . ?
O8 C2 1.270(8) . ?
O9 C4 1.248(8) . ?
O10 C3 1.237(8) . ?
C2 C10 1.511(8) . ?
C3 C24 1.540(8) 3_546 ?
C4 C5 1.529(9) . ?
C5 C14 1.516(11) . ?
C5 C31 1.566(10) . ?
C5 C28 1.559(10) . ?
C6 C25 1.510(9) 3_646 ?
C9 C18 1.540(10) . ?
C9 C11 1.565(11) . ?
C9 C10 1.571(9) . ?
C9 C25 1.555(8) . ?
C10 C26 1.526(10) . ?
C10 C13 1.565(9) . ?
C12 C13 1.533(10) . ?
C12 C25 1.561(10) . ?
C14 C16 1.516(11) . ?
C15 C29 1.5371(14) . ?
C16 C24 1.533(11) . ?
C17 C21 1.5373(14) . ?
C24 C3 1.540(8) 3_556 ?
C24 C31 1.535(10) . ?
C25 C6 1.510(9) 3_656 ?
C27 C31 1.510(11) . ?
C31 C32 1.533(12) . ?
C33 N2 1.307(8) 2_575 ?
C33 N1 1.319(8) . ?
C33 C34 1.527(17) . ?
N1 C7 1.389(9) . ?
N2 C33 1.307(8) 2_574 ?
N2 C1 1.384(9) . ?
C1 C7 1.394(10) 2_574 ?
C1 C19 1.400(12) . ?
C7 C1 1.394(10) 2_575 ?
C7 C8 1.378(11) . ?
C8 C23 1.371(15) . ?
C19 C20 1.393(13) . ?
C20 C23 1.424(15) 2_574 ?
C23 C20 1.424(15) 2_575 ?
C34 O11 1.450(18) . ?
C34 C22 1.65(2) . ?

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
O4 Zn1 O2 105.2(2) . . ?
O4 Zn1 O8 108.0(3) . . ?
O2 Zn1 O8 103.3(2) . . ?
O4 Zn1 N1 106.3(3) . . ?
O2 Zn1 N1 127.7(2) . . ?
O8 Zn1 N1 105.1(2) . . ?
O6 Zn2 N2 105.3(3) . . ?
O6 Zn2 O10 109.4(3) . . ?
N2 Zn2 O10 106.6(2) . . ?
O6 Zn2 O1 105.6(2) . . ?
N2 Zn2 O1 127.0(2) . . ?
O10 Zn2 O1 102.3(2) . . ?
O3 Co3 O5 179.5(2) . . ?
O3 Co3 O7 89.6(2) . . ?
O5 Co3 O7 90.0(2) . . ?
O3 Co3 O9 90.2(2) . . ?
O5 Co3 O9 90.2(2) . . ?
O7 Co3 O9 179.4(2) . . ?
O3 Co3 O1 92.54(19) . . ?
O5 Co3 O1 87.72(18) . . ?
O7 Co3 O1 88.47(19) . . ?
O9 Co3 O1 92.07(19) . . ?
O3 Co3 O2 87.78(18) . . ?
O5 Co3 O2 91.97(18) . . ?
O7 Co3 O2 91.83(18) . . ?
O9 Co3 O2 87.63(18) . . ?
O1 Co3 O2 179.6(2) . . ?
C15 O1 Zn2 132.6(5) . . ?
C15 O1 Co3 121.1(5) . . ?
Zn2 O1 Co3 106.3(2) . . ?
C17 O2 Zn1 137.3(5) . . ?
C17 O2 Co3 116.5(5) . . ?
Zn1 O2 Co3 106.20(19) . . ?
C3 O3 Co3 139.4(4) . . ?
C6 O4 Zn1 125.6(4) . . ?
C2 O5 Co3 140.4(4) . . ?
C4 O6 Zn2 124.0(5) . . ?
C6 O7 Co3 140.1(5) . . ?
C2 O8 Zn1 122.7(5) . . ?
C4 O9 Co3 138.2(4) . . ?
C3 O10 Zn2 123.7(4) . . ?
O5 C2 O8 125.6(6) . . ?
O5 C2 C10 116.1(5) . . ?
O8 C2 C10 118.2(6) . . ?
O10 C3 O3 125.6(6) . . ?
O10 C3 C24 116.9(5) . 3_546 ?
O3 C3 C24 117.4(5) . 3_546 ?
O9 C4 O6 126.2(6) . . ?
O9 C4 C5 118.1(6) . . ?
O6 C4 C5 115.6(6) . . ?
C14 C5 C4 112.2(6) . . ?
C14 C5 C31 103.1(6) . . ?
C4 C5 C31 111.0(6) . . ?
C14 C5 C28 109.7(7) . . ?
C4 C5 C28 108.8(6) . . ?
C31 C5 C28 111.9(6) . . ?
O7 C6 O4 124.6(6) . . ?
O7 C6 C25 120.8(6) . 3_646 ?
O4 C6 C25 114.6(6) . 3_646 ?
C18 C9 C11 108.0(7) . . ?
C18 C9 C10 111.9(6) . . ?
C11 C9 C10 109.2(6) . . ?
C18 C9 C25 113.0(6) . . ?
C11 C9 C25 112.6(6) . . ?
C10 C9 C25 102.1(5) . . ?
C26 C10 C2 106.0(6) . . ?
C26 C10 C13 109.7(6) . . ?
C2 C10 C13 112.3(6) . . ?
C26 C10 C9 113.6(6) . . ?
C2 C10 C9 113.7(5) . . ?
C13 C10 C9 101.6(5) . . ?
C13 C12 C25 106.5(6) . . ?
C16 C14 C5 107.0(7) . . ?
O1 C15 C29 113.0(7) . . ?
C12 C13 C10 106.1(6) . . ?
C14 C16 C24 106.3(6) . . ?
O2 C17 C21 110.6(8) . . ?
C16 C24 C3 114.2(6) . 3_556 ?
C16 C24 C31 105.4(6) . . ?
C3 C24 C31 114.2(6) 3_556 . ?
C6 C25 C12 113.8(6) 3_656 . ?
C6 C25 C9 113.8(6) 3_656 . ?
C12 C25 C9 104.9(5) . . ?
C27 C31 C32 109.9(8) . . ?
C27 C31 C5 113.5(7) . . ?
C32 C31 C5 109.2(6) . . ?
C27 C31 C24 112.0(7) . . ?
C32 C31 C24 110.6(7) . . ?
C5 C31 C24 101.3(6) . . ?
N2 C33 N1 118.6(7) 2_575 . ?
N2 C33 C34 116.8(9) 2_575 . ?
N1 C33 C34 121.2(9) . . ?
C33 N1 C7 101.9(6) . . ?
C33 N1 Zn1 129.3(5) . . ?
C7 N1 Zn1 127.5(5) . . ?
C33 N2 C1 102.6(6) 2_574 . ?
C33 N2 Zn2 133.1(5) 2_574 . ?
C1 N2 Zn2 123.7(5) . . ?
N2 C1 C7 108.0(7) . 2_574 ?
N2 C1 C19 130.3(7) . . ?
C7 C1 C19 121.5(7) 2_574 . ?
N1 C7 C1 108.2(7) . 2_575 ?
N1 C7 C8 130.5(7) . . ?
C1 C7 C8 121.3(7) 2_575 . ?
C23 C8 C7 117.5(8) . . ?
C1 C19 C20 116.7(8) . . ?
C23 C20 C19 120.0(10) 2_574 . ?
C8 C23 C20 120.2(11) . 2_575 ?
O11 C34 C33 107.7(12) . . ?
O11 C34 C22 97.2(17) . . ?
C33 C34 C22 137(2) . . ?

_refine_diff_density_max         1.123
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.113



# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.021 0.247 0.000 679 150 ' '
2 0.098 0.747 0.500 679 151 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

