# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1563732'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'cpd 1'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H148 N20 O36 Zn4'
_chemical_formula_sum            'C112 H148 N20 O36 Zn4'
_chemical_formula_weight         2611.98

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                   7.9112(16)
_cell_length_b                   22.934(5)
_cell_length_c                   17.831(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.773(3)
_cell_angle_gamma                90
_cell_volume                     3205.5(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5324
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      24.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.823
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7450
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17365
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.153
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             10912
_reflns_number_gt                7415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.933
_reflns_Friedel_fraction_full    0.933

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
DFIX  0.820 0.0020 H10A O10 H10B O10 H11A O11 H11B O11
DANG     1.280   0.0040 H10A H10B H11A H11B
DFIX  0.820 0.0020 H12A O12 H12B O12 H13A O13 H13B O13
DANG     1.280   0.0040 H12A H12B H13A H13B
DFIX  0.820 0.0020 H14A O14 H14B O14 H15A O15 H15B O15
DANG     1.280   0.0040 H14A H14B H15A H15B
DFIX  0.820 0.0020 H16A O16 H16B O16 H17A O17 H17B O17
DANG     1.280   0.0040 H16A H16B H17A H17B
DFIX  0.820 0.0020 H18A O18 H18B O18 H19A O19 H19B O19
DANG     1.280   0.0040 H18A H18B H19A H19B
DFIX  0.820 0.0020 H20A O16 H20B O16
DANG     1.280   0.0040 H20A H20B
ISOR  0.001 0.0020 O16 O12
ISOR    0.01  0.20  O21
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2634 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10912
_refine_ls_number_parameters     859
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1900
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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 1.44649(18) 0.7762(8) 0.91596(7) 0.0275(4) Uani 1 1 d . . . . .
Zn2 Zn 0.94126(18) 0.7263(8) 0.41371(7) 0.0283(4) Uani 1 1 d . . . . .
C1 C 1.2595(18) 0.6779(10) 0.9730(7) 0.031(3) Uani 1 1 d . . . . .
H1 H 1.3656 0.6727 1.0042 0.038 Uiso 1 1 calc R U . . .
C2 C 1.1306(16) 0.6393(11) 0.9800(7) 0.033(3) Uani 1 1 d . . . . .
H2 H 1.1482 0.6085 1.0158 0.039 Uiso 1 1 calc R U . . .
C3 C 0.9717(17) 0.6452(10) 0.9342(6) 0.024(3) Uani 1 1 d . . . . .
C4 C 0.9533(17) 0.6928(10) 0.8838(7) 0.027(3) Uani 1 1 d . . . . .
H4 H 0.8486 0.6999 0.8523 0.033 Uiso 1 1 calc R U . . .
C5 C 1.0922(16) 0.7289(11) 0.8817(7) 0.030(3) Uani 1 1 d . . . . .
H5 H 1.0798 0.7607 0.8472 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8342(16) 0.6051(10) 0.9402(7) 0.024(3) Uani 1 1 d . . . . .
C7 C 0.5827(15) 0.5614(10) 0.9148(7) 0.024(3) Uani 1 1 d . . . . .
C8 C 0.4025(17) 0.5517(10) 0.8825(7) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.3368(17) 0.5789(10) 0.8194(7) 0.035(4) Uani 1 1 d . . . . .
H9 H 0.4023 0.6051 0.7938 0.042 Uiso 1 1 calc R U . . .
C10 C 0.164(2) 0.5667(11) 0.7924(8) 0.051(5) Uani 1 1 d . . . . .
H10 H 0.1179 0.5867 0.7476 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1338(19) 0.5052(11) 0.8827(8) 0.039(4) Uani 1 1 d . . . . .
H11 H 0.0653 0.4781 0.9053 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2991(19) 0.5133(10) 0.9166(8) 0.038(4) Uani 1 1 d . . . . .
H12 H 0.3416 0.4934 0.9620 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6931(18) 0.5268(10) 0.9657(7) 0.031(3) Uani 1 1 d . . . . .
C14 C 0.6683(17) 0.4678(10) 0.9944(7) 0.030(3) Uani 1 1 d . . . . .
C15 C 0.6369(18) 0.4241(10) 0.9449(7) 0.030(3) Uani 1 1 d . . . . .
H15 H 0.6294 0.4303 0.8919 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6152(18) 0.3676(10) 0.9760(7) 0.030(3) Uani 1 1 d . . . . .
H16 H 0.5903 0.3359 0.9420 0.036 Uiso 1 1 calc R U . . .
C17 C 0.666(2) 0.3997(12) 1.0937(8) 0.057(5) Uani 1 1 d . . . . .
H17 H 0.6780 0.3916 1.1464 0.068 Uiso 1 1 calc R U . . .
C18 C 0.691(2) 0.4577(11) 1.0711(8) 0.052(5) Uani 1 1 d . . . . .
H18 H 0.7222 0.4880 1.1067 0.062 Uiso 1 1 calc R U . . .
C19 C 1.5119(17) 0.7501(11) 0.7746(7) 0.031(4) Uani 1 1 d . . . . .
C20 C 1.5368(18) 0.7589(11) 0.6935(7) 0.037(4) Uani 1 1 d . . . . .
C21 C 1.7132(16) 0.7430(12) 0.6830(7) 0.071(5) Uani 1 1 d . . . . .
H21A H 1.7287 0.7489 0.6299 0.106 Uiso 1 1 calc R U . . .
H21B H 1.7938 0.7677 0.7153 0.106 Uiso 1 1 calc R U . . .
H21C H 1.7339 0.7020 0.6967 0.106 Uiso 1 1 calc R U . . .
C22 C 1.496(2) 0.8220(10) 0.6640(7) 0.062(4) Uani 1 1 d . . . . .
H22A H 1.5990 0.8398 0.6478 0.074 Uiso 1 1 calc R U . . .
H22B H 1.4600 0.8463 0.7050 0.074 Uiso 1 1 calc R U . . .
C23 C 1.3496(19) 0.8194(10) 0.5957(7) 0.053(4) Uani 1 1 d . . . . .
H23A H 1.2365 0.8253 0.6125 0.064 Uiso 1 1 calc R U . . .
H23B H 1.3662 0.8490 0.5570 0.064 Uiso 1 1 calc R U . . .
C24 C 1.3675(16) 0.7586(10) 0.5661(6) 0.032(3) Uani 1 1 d . . . . .
H24 H 1.4765 0.7573 0.5435 0.038 Uiso 1 1 calc R U . . .
C25 C 1.3942(14) 0.7211(10) 0.6392(6) 0.033(3) Uani 1 1 d . . . . .
C26 C 1.2270(16) 0.7160(12) 0.6740(7) 0.050(5) Uani 1 1 d . . . . .
H26A H 1.1845 0.7551 0.6834 0.074 Uiso 1 1 calc R U . . .
H26B H 1.1418 0.6951 0.6389 0.074 Uiso 1 1 calc R U . . .
H26C H 1.2483 0.6945 0.7218 0.074 Uiso 1 1 calc R U . . .
C27 C 1.457(2) 0.6596(10) 0.6253(8) 0.060(4) Uani 1 1 d . . . . .
H27A H 1.5632 0.6618 0.6031 0.090 Uiso 1 1 calc R U . . .
H27B H 1.4767 0.6385 0.6734 0.090 Uiso 1 1 calc R U . . .
H27C H 1.3703 0.6391 0.5905 0.090 Uiso 1 1 calc R U . . .
C28 C 1.226(2) 0.7375(11) 0.5055(8) 0.043(4) Uani 1 1 d . . . . .
C29 C 0.9983(17) 0.7514(11) 0.2774(8) 0.029(4) Uani 1 1 d . . . . .
C30 C 1.0180(16) 0.7508(10) 0.1924(7) 0.031(3) Uani 1 1 d . . . . .
C31 C 1.1553(18) 0.7040(11) 0.1838(7) 0.065(5) Uani 1 1 d . . . . .
H31A H 1.2601 0.7134 0.2175 0.097 Uiso 1 1 calc R U . . .
H31B H 1.1134 0.6657 0.1971 0.097 Uiso 1 1 calc R U . . .
H31C H 1.1791 0.7034 0.1312 0.097 Uiso 1 1 calc R U . . .
C32 C 1.0832(16) 0.8099(11) 0.1658(7) 0.066(5) Uani 1 1 d . . . . .
H32A H 1.0484 0.8419 0.1977 0.079 Uiso 1 1 calc R U . . .
H32B H 1.2092 0.8096 0.1701 0.079 Uiso 1 1 calc R U . . .
C33 C 1.008(2) 0.8186(12) 0.0857(8) 0.091(7) Uani 1 1 d . . . . .
H33A H 1.0981 0.8210 0.0525 0.109 Uiso 1 1 calc R U . . .
H33B H 0.9394 0.8549 0.0801 0.109 Uiso 1 1 calc R U . . .
C34 C 0.8911(18) 0.7640(10) 0.0652(7) 0.038(3) Uani 1 1 d . . . . .
H34 H 0.9645 0.7338 0.0452 0.045 Uiso 1 1 d R U . . .
C35 C 0.8471(15) 0.7414(10) 0.1426(6) 0.034(3) Uani 1 1 d . . . . .
C36 C 0.7049(17) 0.7784(12) 0.1697(7) 0.056(5) Uani 1 1 d . . . . .
H36A H 0.7398 0.8194 0.1726 0.085 Uiso 1 1 calc R U . . .
H36B H 0.6001 0.7743 0.1339 0.085 Uiso 1 1 calc R U . . .
H36C H 0.6843 0.7650 0.2198 0.085 Uiso 1 1 calc R U . . .
C37 C 0.798(2) 0.6777(10) 0.1374(8) 0.068(5) Uani 1 1 d . . . . .
H37A H 0.6885 0.6733 0.1051 0.102 Uiso 1 1 calc R U . . .
H37B H 0.8860 0.6557 0.1155 0.102 Uiso 1 1 calc R U . . .
H37C H 0.7888 0.6627 0.1881 0.102 Uiso 1 1 calc R U . . .
C38 C 0.7405(19) 0.7769(11) 0.0032(7) 0.040(4) Uani 1 1 d . . . . .
C39 C 0.841(3) 0.5990(11) 0.4109(8) 0.059(5) Uani 1 1 d . . . . .
H39 H 0.8355 0.6024 0.3575 0.070 Uiso 1 1 calc R U . . .
C40 C 0.818(3) 0.5452(11) 0.4411(8) 0.064(6) Uani 1 1 d . . . . .
H40 H 0.7973 0.5127 0.4081 0.077 Uiso 1 1 calc R U . . .
C41 C 0.8239(17) 0.5368(10) 0.5174(7) 0.029(3) Uani 1 1 d . . . . .
C42 C 0.851(2) 0.5874(11) 0.5606(8) 0.041(4) Uani 1 1 d . . . . .
H42 H 0.8508 0.5848 0.6137 0.049 Uiso 1 1 calc R U . . .
C43 C 0.877(2) 0.6398(11) 0.5302(8) 0.042(4) Uani 1 1 d . . . . .
H43 H 0.9000 0.6724 0.5628 0.051 Uiso 1 1 calc R U . . .
C44 C 0.8007(17) 0.4778(10) 0.5498(7) 0.029(3) Uani 1 1 d . . . . .
C45 C 0.6700(17) 0.4026(10) 0.5769(7) 0.030(3) Uani 1 1 d . . . . .
C46 C 0.5327(16) 0.3582(10) 0.5794(7) 0.028(3) Uani 1 1 d . . . . .
C47 C 0.3750(17) 0.3690(10) 0.5371(7) 0.034(3) Uani 1 1 d . . . . .
H47 H 0.3567 0.4030 0.5065 0.040 Uiso 1 1 calc R U . . .
C48 C 0.2450(17) 0.3290(11) 0.5406(8) 0.034(4) Uani 1 1 d . . . . .
H48 H 0.1363 0.3371 0.5129 0.041 Uiso 1 1 calc R U . . .
C49 C 0.4208(17) 0.2695(11) 0.6209(7) 0.032(3) Uani 1 1 d . . . . .
H49 H 0.4385 0.2345 0.6494 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5519(18) 0.3075(10) 0.6215(7) 0.035(4) Uani 1 1 d . . . . .
H50 H 0.6582 0.2992 0.6511 0.042 Uiso 1 1 calc R U . . .
C51 C 0.9138(17) 0.4484(10) 0.5999(7) 0.029(3) Uani 1 1 d . . . . .
C52 C 1.0887(17) 0.4572(10) 0.6333(8) 0.036(3) Uani 1 1 d . . . . .
C53 C 1.169(2) 0.4253(11) 0.6979(8) 0.045(4) Uani 1 1 d . . . . .
H53 H 1.1044 0.3977 0.7220 0.054 Uiso 1 1 calc R U . . .
C54 C 1.3359(18) 0.4343(10) 0.7245(7) 0.038(4) Uani 1 1 d . . . . .
H54 H 1.3862 0.4113 0.7659 0.046 Uiso 1 1 calc R U . . .
C55 C 1.3667(18) 0.5032(11) 0.6346(10) 0.050(5) Uani 1 1 d . . . . .
H55 H 1.4359 0.5303 0.6123 0.060 Uiso 1 1 calc R U . . .
C56 C 1.1971(17) 0.4963(10) 0.6005(9) 0.037(4) Uani 1 1 d . . . . .
H56 H 1.1555 0.5175 0.5560 0.044 Uiso 1 1 calc R U . . .
N1 N 1.2435(13) 0.7221(10) 0.9249(6) 0.031(3) Uani 1 1 d . . . . .
N2 N 0.6753(13) 0.6078(10) 0.9011(6) 0.029(3) Uani 1 1 d . . . . .
H2A H 0.6379 0.6365 0.8705 0.035 Uiso 1 1 calc R U . . .
N3 N 0.8513(14) 0.5551(9) 0.9811(6) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.0621(15) 0.5330(10) 0.8196(8) 0.043(3) Uani 1 1 d . . . . .
N5 N 0.6274(14) 0.3572(9) 1.0475(6) 0.028(3) Uani 1 1 d . . . . .
N6 N 0.8728(13) 0.6476(10) 0.4538(6) 0.033(3) Uani 1 1 d . . . . .
N7 N 0.6507(14) 0.4502(10) 0.5351(6) 0.030(3) Uani 1 1 d . . . . .
N8 N 0.8264(13) 0.3971(10) 0.6161(5) 0.027(3) Uani 1 1 d . . . . .
H8 H 0.8658 0.3680 0.6456 0.032 Uiso 1 1 calc R U . . .
N9 N 0.2643(13) 0.2796(10) 0.5810(5) 0.028(3) Uani 1 1 d . . . . .
N10 N 1.4365(17) 0.4750(10) 0.6948(8) 0.050(4) Uani 1 1 d . . . . .
O1 O 1.4497(14) 0.7923(9) 0.8089(5) 0.044(3) Uani 1 1 d . . . . .
O2 O 1.5545(13) 0.7039(9) 0.8073(5) 0.045(3) Uani 1 1 d . . . . .
O3 O 1.0849(14) 0.7616(10) 0.4996(6) 0.059(3) Uani 1 1 d . . . . .
O4 O 1.2530(18) 0.6969(11) 0.4624(6) 0.090(5) Uani 1 1 d . . . . .
O5 O 1.0372(12) 0.7968(9) 0.3175(5) 0.039(3) Uani 1 1 d . . . . .
O6 O 0.9467(15) 0.7063(9) 0.3067(5) 0.046(3) Uani 1 1 d . . . . .
O7 O 0.7493(12) 0.8190(10) -0.0394(6) 0.063(3) Uani 1 1 d . . . . .
O8 O 0.6133(13) 0.7425(9) -0.0026(5) 0.046(3) Uani 1 1 d . . . . .
O9 O 0.1084(17) 0.5195(10) 0.1071(7) 0.074(4) Uani 1 1 d . . . . .
O10 O 0.3971(18) 0.4847(11) 0.4124(8) 0.095(5) Uani 1 1 d D . . . .
O11 O 0.466(3) 0.4596(17) 0.2555(12) 0.199(11) Uani 1 1 d D . . . .
O12 O 0.2092(19) 0.4058(11) 0.1455(9) 0.055(6) Uani 0.63(3) 1 d D U . . .
O13 O 0.291(3) 0.5998(11) 0.3682(11) 0.189(10) Uani 1 1 d D . . . .
O14 O 0.029(2) 0.5412(10) 0.2536(8) 0.107(5) Uani 1 1 d D . . . .
O15 O 0.7310 0.5422 0.7282 0.160(18) Uani 0.70(4) 1 d D . . . .
O17 O 0.971(3) 0.3560(10) 0.2366(9) 0.071(7) Uani 0.68(3) 1 d D . . . .
O18 O 0.509(3) 0.6374(16) 0.2737(12) 0.150(15) Uani 0.76(4) 1 d D . . . .
O19 O 0.685(2) 0.5470(11) 0.2242(9) 0.055(7) Uani 0.56(3) 1 d D . . . .
O16 O 1.406(3) 0.5845(15) 1.1202(13) 0.112(9) Uani 0.6 1 d . U P . .
O20 O 0.7585(19) 0.4548(9) 0.7762(10) 0.057(7) Uani 0.58(3) 1 d . . . . .
O21 O 1.076(3) 0.4270(17) 0.372(2) 0.160(19) Uani 0.5 1 d . U P . .
H9A H 0.0596 0.4963 0.0723 0.240 Uiso 1 1 d . U . . .
H9B H 0.0696 0.5077 0.1476 0.240 Uiso 1 1 d . U . . .
H10A H 0.39(2) 0.507(5) 0.447(5) 0.240 Uiso 1 1 d D U . . .
H10B H 0.298(7) 0.478(9) 0.395(10) 0.240 Uiso 1 1 d D U . . .
H11A H 0.408(11) 0.457(16) 0.290(4) 0.240 Uiso 1 1 d D U . . .
H11B H 0.562(7) 0.453(14) 0.277(7) 0.240 Uiso 1 1 d D U . . .
H12A H 0.116(9) 0.398(8) 0.121(8) 0.240 Uiso 1 1 d D U . . .
H12B H 0.187(19) 0.434(4) 0.171(6) 0.240 Uiso 1 1 d D U . . .
H13A H 0.350(15) 0.629(4) 0.373(11) 0.240 Uiso 1 1 d D U . . .
H13B H 0.252(16) 0.599(10) 0.408(4) 0.240 Uiso 1 1 d D U . . .
H14A H 0.04(2) 0.563(5) 0.290(5) 0.240 Uiso 1 1 d D U . . .
H14B H -0.058(11) 0.523(5) 0.260(10) 0.240 Uiso 1 1 d D U . . .
H15A H 0.668(15) 0.514(4) 0.727(12) 0.240 Uiso 0.7098 1 d D U P . .
H15B H 0.693(19) 0.564(5) 0.759(6) 0.240 Uiso 0.7098 1 d D U P . .
H17A H 0.99(4) 0.388(3) 0.256(6) 0.240 Uiso 0.6609 1 d D U P . .
H17B H 0.94(3) 0.337(5) 0.272(5) 0.240 Uiso 0.6609 1 d D U P . .
H18A H 0.609(7) 0.628(8) 0.279(15) 0.240 Uiso 0.8362 1 d D U P . .
H18B H 0.463(18) 0.613(5) 0.245(8) 0.240 Uiso 0.8362 1 d D U P . .
H19A H 0.587(8) 0.547(11) 0.234(10) 0.240 Uiso 0.6058 1 d D U P . .
H19B H 0.731(19) 0.521(5) 0.252(8) 0.240 Uiso 0.6058 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.949(9) . ?
Zn1 O8 1.981(10) 1_656 ?
Zn1 N1 2.052(11) . ?
Zn1 N5 2.078(11) 2_757 ?
Zn2 O3 1.955(11) . ?
Zn2 O6 1.969(9) . ?
Zn2 N6 2.041(13) . ?
Zn2 N9 2.047(11) 2_656 ?
Zn2 C29 2.596(14) . ?
C1 N1 1.323(17) . ?
C1 C2 1.369(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.410(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(18) . ?
C3 C6 1.440(18) . ?
C4 C5 1.379(18) . ?
C4 H4 0.9500 . ?
C5 N1 1.342(15) . ?
C5 H5 0.9500 . ?
C6 N2 1.355(15) . ?
C6 N3 1.356(17) . ?
C7 N2 1.333(16) . ?
C7 C13 1.415(18) . ?
C7 C8 1.480(17) . ?
C8 C9 1.329(18) . ?
C8 C12 1.395(19) . ?
C9 C10 1.42(2) . ?
C9 H9 0.9500 . ?
C10 N4 1.26(2) . ?
C10 H10 0.9500 . ?
C11 N4 1.348(18) . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N3 1.404(17) . ?
C13 C14 1.47(2) . ?
C14 C15 1.335(19) . ?
C14 C18 1.374(19) . ?
C15 C16 1.430(19) . ?
C15 H15 0.9500 . ?
C16 N5 1.288(15) . ?
C16 H16 0.9500 . ?
C17 N5 1.29(2) . ?
C17 C18 1.41(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O2 1.236(17) . ?
C19 O1 1.276(17) . ?
C19 C20 1.499(18) . ?
C20 C21 1.479(19) . ?
C20 C22 1.56(2) . ?
C20 C25 1.634(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.564(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.506(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C28 1.527(19) . ?
C24 C25 1.552(15) . ?
C24 H24 1.0000 . ?
C25 C27 1.524(18) . ?
C25 C26 1.539(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O3 1.235(18) . ?
C28 O4 1.25(2) . ?
C29 O6 1.253(17) . ?
C29 O5 1.275(16) . ?
C29 C30 1.545(18) . ?
C30 C35 1.529(16) . ?
C30 C32 1.55(2) . ?
C30 C31 1.549(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.486(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.57(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C38 1.540(17) . ?
C34 C35 1.558(16) . ?
C34 H34 1.0000 . ?
C35 C37 1.512(18) . ?
C35 C36 1.537(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O7 1.236(19) . ?
C38 O8 1.271(18) . ?
C39 N6 1.357(19) . ?
C39 C40 1.37(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(19) . ?
C40 H40 0.9500 . ?
C41 C42 1.39(2) . ?
C41 C44 1.49(2) . ?
C42 C43 1.35(2) . ?
C42 H42 0.9500 . ?
C43 N6 1.369(16) . ?
C43 H43 0.9500 . ?
C44 N7 1.339(17) . ?
C44 C51 1.355(18) . ?
C45 N7 1.318(18) . ?
C45 N8 1.342(16) . ?
C45 C46 1.494(19) . ?
C46 C50 1.38(2) . ?
C46 C47 1.390(18) . ?
C47 C48 1.386(19) . ?
C47 H47 0.9500 . ?
C48 N9 1.340(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.354(19) . ?
C49 N9 1.362(16) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 N8 1.414(17) . ?
C51 C52 1.445(18) . ?
C52 C56 1.42(2) . ?
C52 C53 1.437(19) . ?
C53 C54 1.36(2) . ?
C53 H53 0.9500 . ?
C54 N10 1.378(18) . ?
C54 H54 0.9500 . ?
C55 N10 1.31(2) . ?
C55 C56 1.41(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N2 H2A 0.8800 . ?
N5 Zn1 2.078(11) 2_747 ?
N8 H8 0.8800 . ?
N9 Zn2 2.047(11) 2_646 ?
O8 Zn1 1.981(9) 1_454 ?
O9 H9A 0.868(18) . ?
O9 H9B 0.865(14) . ?
O10 H10A 0.820(3) . ?
O10 H10B 0.820(3) . ?
O11 H11A 0.820(3) . ?
O11 H11B 0.820(3) . ?
O12 H12A 0.820(3) . ?
O12 H12B 0.820(3) . ?
O13 H13A 0.820(3) . ?
O13 H13B 0.820(3) . ?
O14 H14A 0.820(3) . ?
O14 H14B 0.820(3) . ?
O15 H15A 0.820(3) . ?
O15 H15B 0.820(3) . ?
O17 H17A 0.820(3) . ?
O17 H17B 0.820(3) . ?
O18 H18A 0.820(3) . ?
O18 H18B 0.820(3) . ?
O19 H19A 0.820(3) . ?
O19 H19B 0.820(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
O1 Zn1 O8 134.1(4) . 1_656 ?
O1 Zn1 N1 107.7(4) . . ?
O8 Zn1 N1 99.1(4) 1_656 . ?
O1 Zn1 N5 100.3(5) . 2_757 ?
O8 Zn1 N5 107.8(4) 1_656 2_757 ?
N1 Zn1 N5 105.0(5) . 2_757 ?
O3 Zn2 O6 140.3(5) . . ?
O3 Zn2 N6 104.2(4) . . ?
O6 Zn2 N6 100.1(5) . . ?
O3 Zn2 N9 95.6(5) . 2_656 ?
O6 Zn2 N9 107.8(4) . 2_656 ?
N6 Zn2 N9 105.2(4) . 2_656 ?
O3 Zn2 C29 119.0(5) . . ?
O6 Zn2 C29 27.8(4) . . ?
N6 Zn2 C29 127.8(5) . . ?
N9 Zn2 C29 98.7(4) 2_656 . ?
N1 C1 C2 123.2(13) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 120.2(13) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.7(13) . . ?
C2 C3 C6 121.3(12) . . ?
C4 C3 C6 121.9(12) . . ?
C5 C4 C3 117.9(13) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 124.6(14) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N2 C6 N3 109.5(12) . . ?
N2 C6 C3 126.2(12) . . ?
N3 C6 C3 124.0(11) . . ?
N2 C7 C13 105.0(11) . . ?
N2 C7 C8 125.0(12) . . ?
C13 C7 C8 130.0(12) . . ?
C9 C8 C12 118.7(14) . . ?
C9 C8 C7 120.3(13) . . ?
C12 C8 C7 121.0(12) . . ?
C8 C9 C10 116.4(14) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 H9 121.8 . . ?
N4 C10 C9 129.0(15) . . ?
N4 C10 H10 115.5 . . ?
C9 C10 H10 115.5 . . ?
N4 C11 C12 124.7(15) . . ?
N4 C11 H11 117.6 . . ?
C12 C11 H11 117.6 . . ?
C11 C12 C8 118.1(14) . . ?
C11 C12 H12 121.0 . . ?
C8 C12 H12 121.0 . . ?
N3 C13 C7 108.8(12) . . ?
N3 C13 C14 121.0(13) . . ?
C7 C13 C14 129.8(13) . . ?
C15 C14 C18 121.3(14) . . ?
C15 C14 C13 118.8(11) . . ?
C18 C14 C13 119.7(13) . . ?
C14 C15 C16 116.4(11) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 H15 121.8 . . ?
N5 C16 C15 123.8(12) . . ?
N5 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
N5 C17 C18 124.2(13) . . ?
N5 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C14 C18 C17 116.0(15) . . ?
C14 C18 H18 122.0 . . ?
C17 C18 H18 122.0 . . ?
O2 C19 O1 121.5(12) . . ?
O2 C19 C20 120.5(14) . . ?
O1 C19 C20 118.0(13) . . ?
C21 C20 C19 109.8(11) . . ?
C21 C20 C22 110.0(13) . . ?
C19 C20 C22 113.7(12) . . ?
C21 C20 C25 112.4(11) . . ?
C19 C20 C25 109.3(11) . . ?
C22 C20 C25 101.4(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 109.0(11) . . ?
C20 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C20 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 102.3(11) . . ?
C24 C23 H23A 111.3 . . ?
C22 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
C23 C24 C28 116.5(12) . . ?
C23 C24 C25 103.2(9) . . ?
C28 C24 C25 115.0(10) . . ?
C23 C24 H24 107.2 . . ?
C28 C24 H24 107.2 . . ?
C25 C24 H24 107.2 . . ?
C27 C25 C26 108.1(12) . . ?
C27 C25 C24 112.7(10) . . ?
C26 C25 C24 110.7(10) . . ?
C27 C25 C20 112.0(11) . . ?
C26 C25 C20 111.3(10) . . ?
C24 C25 C20 102.0(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 O4 120.8(17) . . ?
O3 C28 C24 119.1(15) . . ?
O4 C28 C24 120.1(15) . . ?
O6 C29 O5 120.5(12) . . ?
O6 C29 C30 118.9(12) . . ?
O5 C29 C30 120.6(13) . . ?
O6 C29 Zn2 47.0(6) . . ?
O5 C29 Zn2 73.5(7) . . ?
C30 C29 Zn2 165.9(11) . . ?
C35 C30 C29 111.9(10) . . ?
C35 C30 C32 104.5(11) . . ?
C29 C30 C32 112.0(12) . . ?
C35 C30 C31 114.9(11) . . ?
C29 C30 C31 105.6(11) . . ?
C32 C30 C31 108.0(11) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C30 107.8(12) . . ?
C33 C32 H32A 110.1 . . ?
C30 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C30 C32 H32B 110.1 . . ?
H32A C32 H32B 108.5 . . ?
C32 C33 C34 105.3(13) . . ?
C32 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C38 C34 C35 117.2(11) . . ?
C38 C34 C33 112.8(13) . . ?
C35 C34 C33 104.6(10) . . ?
C38 C34 H34 108.0 . . ?
C35 C34 H34 107.2 . . ?
C33 C34 H34 106.5 . . ?
C37 C35 C30 111.8(11) . . ?
C37 C35 C36 111.2(13) . . ?
C30 C35 C36 111.5(10) . . ?
C37 C35 C34 110.6(11) . . ?
C30 C35 C34 100.5(10) . . ?
C36 C35 C34 110.9(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 O8 122.9(13) . . ?
O7 C38 C34 119.3(15) . . ?
O8 C38 C34 117.8(14) . . ?
N6 C39 C40 122.9(14) . . ?
N6 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
C41 C40 C39 122.0(15) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C42 114.4(14) . . ?
C40 C41 C44 121.6(13) . . ?
C42 C41 C44 124.0(12) . . ?
C43 C42 C41 122.8(13) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C42 C43 N6 122.2(15) . . ?
C42 C43 H43 118.9 . . ?
N6 C43 H43 118.9 . . ?
N7 C44 C51 112.5(13) . . ?
N7 C44 C41 120.3(12) . . ?
C51 C44 C41 126.9(13) . . ?
N7 C45 N8 113.6(12) . . ?
N7 C45 C46 123.5(12) . . ?
N8 C45 C46 122.9(13) . . ?
C50 C46 C47 118.0(13) . . ?
C50 C46 C45 124.3(12) . . ?
C47 C46 C45 117.7(13) . . ?
C48 C47 C46 118.3(13) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
N9 C48 C47 123.6(12) . . ?
N9 C48 H48 118.2 . . ?
C47 C48 H48 118.2 . . ?
C50 C49 N9 122.4(14) . . ?
C50 C49 H49 118.8 . . ?
N9 C49 H49 118.8 . . ?
C49 C50 C46 120.6(13) . . ?
C49 C50 H50 119.7 . . ?
C46 C50 H50 119.7 . . ?
C44 C51 N8 104.5(12) . . ?
C44 C51 C52 135.5(14) . . ?
N8 C51 C52 120.0(12) . . ?
C56 C52 C53 115.3(13) . . ?
C56 C52 C51 121.1(13) . . ?
C53 C52 C51 123.5(14) . . ?
C54 C53 C52 120.2(15) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 N10 123.7(14) . . ?
C53 C54 H54 118.1 . . ?
N10 C54 H54 118.1 . . ?
N10 C55 C56 124.8(16) . . ?
N10 C55 H55 117.6 . . ?
C56 C55 H55 117.6 . . ?
C55 C56 C52 119.2(15) . . ?
C55 C56 H56 120.4 . . ?
C52 C56 H56 120.4 . . ?
C1 N1 C5 117.4(13) . . ?
C1 N1 Zn1 120.4(9) . . ?
C5 N1 Zn1 122.2(10) . . ?
C7 N2 C6 111.3(11) . . ?
C7 N2 H2A 124.3 . . ?
C6 N2 H2A 124.3 . . ?
C6 N3 C13 105.3(11) . . ?
C10 N4 C11 113.1(13) . . ?
C17 N5 C16 118.2(12) . . ?
C17 N5 Zn1 122.0(10) . 2_747 ?
C16 N5 Zn1 119.3(9) . 2_747 ?
C39 N6 C43 115.5(13) . . ?
C39 N6 Zn2 124.5(9) . . ?
C43 N6 Zn2 119.5(10) . . ?
C45 N7 C44 104.4(11) . . ?
C45 N8 C51 104.9(11) . . ?
C45 N8 H8 127.5 . . ?
C51 N8 H8 127.5 . . ?
C48 N9 C49 117.0(12) . . ?
C48 N9 Zn2 119.8(9) . 2_646 ?
C49 N9 Zn2 123.1(10) . 2_646 ?
C55 N10 C54 116.6(13) . . ?
C19 O1 Zn1 112.5(9) . . ?
C28 O3 Zn2 107.7(12) . . ?
C29 O6 Zn2 105.2(9) . . ?
C38 O8 Zn1 105.1(10) . 1_454 ?
H9A O9 H9B 103(2) . . ?
H10A O10 H10B 102.7(8) . . ?
H11A O11 H11B 102.6(8) . . ?
H12A O12 H12B 102.6(8) . . ?
H13A O13 H13B 102.5(8) . . ?
H14A O14 H14B 102.6(8) . . ?
H15A O15 H15B 102.5(8) . . ?
H17A O17 H17B 102.6(8) . . ?
H18A O18 H18B 102.6(8) . . ?
H19A O19 H19B 102.6(8) . . ?

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.159


_exptl_crystal_preparation       'CO2 capture'
