# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1558364'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         17 Report
RESPONSE: Due to disorder, part of C-alkyl tails of pyrogallol[4]arene and pyridine molecules were refined isotropically
;
_vrf_PLAT213_1                   
;
PROBLEM: Atom Co1             has ADP max/min Ratio .....        9.2 prolat
RESPONSE: This may be due to weak diffraction of the crystals and disorder in the structure.
;
_vrf_PLAT234_1                   
;
PROBLEM: Large Hirshfeld Difference C11P   --  C12P    ..       0.32 Ang.
RESPONSE: This may be due to disorder in the structure.
;
_vrf_PLAT412_1                   
;
PROBLEM: Short Intra XH3 .. XHn     H41B   ..  H44B    ..       1.50 Ang.
RESPONSE: This may be due to disorder in C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O1     ..  O5N     ..       2.51 Ang.
RESPONSE: This is due to hydrogen bond.
;
_vrf_PLAT082_1                   
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: This may be due to weak diffraction of the crystal.
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.44 Report
RESPONSE: This may be due to weak diffraction of the crystal.
;
_vrf_PLAT213_1_2                 
;
PROBLEM: Atom O5              has ADP max/min Ratio .....        4.5 prolat
RESPONSE: This may be due to weak diffraction of the crystals and disorder in the structure.
;
_vrf_PLAT234_1_2                 
;
PROBLEM: Large Hirshfeld Difference N2P    --  C6P     ..       0.28 Ang.
RESPONSE: This may be due to disorder in the structure.
;
_vrf_PLAT241_1                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C7P Check
RESPONSE: This is due to disorder of pyridine molecule.
;
_vrf_PLAT242_1                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        N2P Check
RESPONSE: This is due to disorder of pyridine molecule.
;
_vrf_PLAT341_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02303 Ang.
RESPONSE: This may be due to disorder in C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT411_1                   
;
PROBLEM: Short Inter H...H Contact   H31B   ..  H39A    .       1.86 Ang.
RESPONSE: This may be due to disorder in C-alkyl tail of pyrogallol[4]arene.
;
# Added during the CSD deposition process: Friday 28 July 2017 12:02 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'C-butylpyrogallol[3]resorcin[1]arene, cobalt, pyridine, nitrate'
_chemical_name_common            'P3R1C4, Co, py, NO3'
_chemical_formula_moiety         'C129 H125 Co7 N10 O31'
_chemical_formula_sum            'C129 H125 Co7 N10 O31'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         2723.89

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.060(7)
_cell_length_b                   25.535(6)
_cell_length_c                   17.029(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.26(2)
_cell_angle_gamma                90
_cell_volume                     12616(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      66.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             5624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    7.693
_shelx_estimated_absorpt_T_min   0.114
_shelx_estimated_absorpt_T_max   0.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_T_max  0.308
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56908
_diffrn_reflns_av_unetI/netI     0.1371
_diffrn_reflns_av_R_equivalents  0.1606
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         66.882
_diffrn_reflns_theta_full        66.882
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             10849
_reflns_number_gt                5783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          SQUEEZE
_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_number_reflns         10849
_refine_ls_number_parameters     700
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.2504
_refine_ls_R_factor_gt           0.1639
_refine_ls_wR_factor_ref         0.4444
_refine_ls_wR_factor_gt          0.3985
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_restrained_S_all      1.471
_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
Co2 Co 0.41301(7) 0.58711(7) 0.10050(12) 0.0591(7) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.53258(10) 0.2500 0.0663(10) Uani 1 2 d S T P . .
Co3 Co 0.37349(7) 0.71915(8) 0.03180(11) 0.0567(7) Uani 1 1 d . . . . .
Co4 Co 0.39192(8) 0.86145(8) 0.06296(11) 0.0665(8) Uani 1 1 d . . . . .
O5 O 0.5859(3) 0.6572(3) 0.4567(4) 0.050(2) Uani 1 1 d . . . . .
O6 O 0.5247(3) 0.5789(3) 0.4501(4) 0.051(2) Uiso 1 1 d . . . . .
O9 O 0.3604(3) 0.6125(3) 0.1675(5) 0.058(2) Uani 1 1 d . . . . .
O3 O 0.5491(3) 0.8349(3) 0.4791(4) 0.051(2) Uani 1 1 d . . . . .
O4 O 0.5700(3) 0.7473(3) 0.5270(4) 0.049(2) Uani 1 1 d . . . . .
O7 O 0.4687(3) 0.5439(3) 0.3565(5) 0.068(3) Uani 1 1 d . . . . .
O12 O 0.3849(3) 0.8660(3) 0.1885(4) 0.057(2) Uani 1 1 d . . . . .
O10 O 0.3335(3) 0.6967(3) 0.1245(4) 0.057(2) Uani 1 1 d . . . . .
O11 O 0.3711(3) 0.7867(3) 0.0867(4) 0.061(2) Uani 1 1 d . . . . .
O8 O 0.4400(3) 0.5624(3) 0.2058(5) 0.061(2) Uani 1 1 d . . . . .
O1 O 0.4394(4) 0.9093(3) 0.2928(5) 0.076(3) Uani 1 1 d . . . . .
N3P N 0.3669(4) 0.5551(4) 0.0168(6) 0.062(3) Uiso 1 1 d . . . . .
O2N O 0.3208(4) 0.8893(5) 0.0393(6) 0.094(3) Uani 1 1 d . . . . .
O3N O 0.3558(4) 0.8548(4) -0.0547(5) 0.085(3) Uani 1 1 d . . . . .
C10 C 0.5333(4) 0.7134(4) 0.5176(6) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.3655(4) 0.8206(4) 0.2159(6) 0.042(3) Uani 1 1 d . . . . .
N4P N 0.5000 0.4524(5) 0.2500 0.065(5) Uani 1 2 d S T P . .
C18 C 0.4156(5) 0.5808(5) 0.2680(7) 0.058(3) Uiso 1 1 d . . . . .
C16 C 0.4088(4) 0.5990(5) 0.4038(6) 0.050(3) Uiso 1 1 d . . . . .
C2 C 0.4131(4) 0.8519(4) 0.3900(6) 0.045(3) Uani 1 1 d . . . . .
C3 C 0.4481(5) 0.8784(4) 0.3577(6) 0.050(3) Uani 1 1 d . . . . .
N1P N 0.4106(4) 0.9392(4) 0.0486(6) 0.071(3) Uani 1 1 d . . . . .
C25 C 0.3587(4) 0.7805(5) 0.1619(6) 0.048(3) Uiso 1 1 d . . . . .
C11 C 0.5439(4) 0.6656(4) 0.4867(6) 0.044(3) Uani 1 1 d . . . . .
C22 C 0.3365(4) 0.7651(5) 0.3135(7) 0.055(3) Uani 1 1 d . . . . .
H22 H 0.3283 0.7600 0.3662 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4313(5) 0.5750(5) 0.3440(6) 0.053(3) Uiso 1 1 d . . . . .
C15P C 0.3822(5) 0.5349(4) -0.0499(7) 0.051(3) Uani 1 1 d . . . . .
H15P H 0.4145 0.5314 -0.0542 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3301(4) 0.7241(4) 0.2613(6) 0.046(3) Uani 1 1 d . . . . .
C9 C 0.4893(5) 0.7256(4) 0.5379(5) 0.048(3) Uani 1 1 d . . . . .
C20 C 0.3530(4) 0.6340(5) 0.3061(6) 0.050(3) Uiso 1 1 d . . . . .
C1 C 0.4234(5) 0.8212(4) 0.4558(6) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.3991 0.8032 0.4793 0.059 Uiso 1 1 calc R U . . .
N2P N 0.3288(4) 0.7093(4) -0.0571(6) 0.066(3) Uani 1 1 d D . . . .
C19 C 0.3759(4) 0.6094(5) 0.2476(7) 0.054(3) Uani 1 1 d . . . . .
C6 C 0.4695(4) 0.8160(4) 0.4896(6) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.4789(4) 0.7805(4) 0.5621(6) 0.051(3) Uani 1 1 d D . . . .
H7 H 0.5076 0.7942 0.5901 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5103(4) 0.6267(5) 0.4803(6) 0.046(3) Uiso 1 1 d . . . . .
C18P C 0.5227(5) 0.4249(5) 0.1956(6) 0.065(4) Uani 1 1 d . . . . .
H18P H 0.5389 0.4435 0.1575 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4298(4) 0.5949(4) 0.4890(7) 0.059(4) Uani 1 1 d D . . . .
H14 H 0.4463 0.5605 0.4933 0.070 Uiso 1 1 calc R U . . .
C27 C 0.3545(4) 0.8144(4) 0.2926(6) 0.049(3) Uani 1 1 d . . . . .
C21 C 0.3110(4) 0.6713(5) 0.2851(7) 0.058(3) Uani 1 1 d D . . . .
H21 H 0.2952 0.6564 0.2364 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3703(4) 0.6292(4) 0.3827(7) 0.054(3) Uani 1 1 d . . . . .
H15 H 0.3552 0.6472 0.4228 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4648(4) 0.6357(4) 0.5009(6) 0.050(3) Uani 1 1 d . . . . .
C5 C 0.5047(5) 0.8409(4) 0.4542(6) 0.047(3) Uani 1 1 d . . . . .
C24 C 0.3408(4) 0.7331(5) 0.1830(7) 0.052(3) Uani 1 1 d . . . . .
C8 C 0.4565(5) 0.6861(5) 0.5273(6) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.4258 0.6944 0.5391 0.064 Uiso 1 1 calc R U . . .
C28 C 0.3639(5) 0.8568(4) 0.3558(6) 0.055(3) Uani 1 1 d D . . . .
H28 H 0.3625 0.8910 0.3272 0.066 Uiso 1 1 calc R U . . .
N1N N 0.3202(6) 0.8709(6) -0.0302(9) 0.093(4) Uani 1 1 d . . . . .
C29 C 0.4403(4) 0.7834(5) 0.6219(6) 0.057(4) Uani 1 1 d D . . . .
H29A H 0.4105 0.7737 0.5948 0.068 Uiso 1 1 calc R U . . .
H29B H 0.4471 0.7577 0.6645 0.068 Uiso 1 1 calc R U . . .
C1P C 0.4300(5) 0.9540(5) -0.0169(7) 0.068(4) Uani 1 1 d . . . . .
H1P H 0.4330 0.9287 -0.0571 0.082 Uiso 1 1 calc R U . . .
C14P C 0.3533(6) 0.5192(5) -0.1121(7) 0.070(4) Uani 1 1 d . . . . .
H14P H 0.3651 0.5010 -0.1554 0.084 Uiso 1 1 calc R U . . .
O5N O 0.5000 0.9712(10) 0.2500 0.159(9) Uani 1 2 d S T P . .
C4 C 0.4934(6) 0.8728(4) 0.3863(7) 0.061(4) Uani 1 1 d . . . . .
H4 H 0.5173 0.8902 0.3607 0.073 Uiso 1 1 calc R U . . .
C37 C 0.2753(5) 0.6729(5) 0.3451(8) 0.069(4) Uani 1 1 d D . . . .
H37A H 0.2628 0.6370 0.3505 0.083 Uiso 1 1 calc R U . . .
H37B H 0.2908 0.6823 0.3964 0.083 Uiso 1 1 calc R U . . .
O1N O 0.2848(5) 0.8765(6) -0.0749(8) 0.126(5) Uani 1 1 d . . . . .
C41 C 0.3270(5) 0.8597(5) 0.4157(7) 0.067(4) Uani 1 1 d D . . . .
H41A H 0.3228 0.8244 0.4381 0.081 Uiso 1 1 calc R U . . .
H41B H 0.3380 0.8831 0.4592 0.081 Uiso 1 1 calc R U . . .
C2P C 0.4456(6) 1.0034(6) -0.0294(8) 0.084(5) Uani 1 1 d . . . . .
H2P H 0.4620 1.0111 -0.0747 0.101 Uiso 1 1 calc R U . . .
C17P C 0.5227(5) 0.3717(4) 0.1944(6) 0.069(4) Uani 1 1 d . . . . .
H17P H 0.5385 0.3536 0.1552 0.083 Uiso 1 1 calc R U . . .
C33 C 0.3918(5) 0.5936(6) 0.5482(9) 0.086(5) Uani 1 1 d D . . . .
H33A H 0.3810 0.6298 0.5565 0.103 Uiso 1 1 calc R U . . .
H33B H 0.3655 0.5732 0.5252 0.103 Uiso 1 1 calc R U . . .
O4N O 0.5321(7) 1.0449(6) 0.2143(9) 0.173(7) Uani 1 1 d . . . . .
C16P C 0.5000 0.3436(7) 0.2500 0.093(8) Uani 1 2 d S T P . .
H16P H 0.5000 0.3064 0.2500 0.112 Uiso 1 2 calc R U P . .
N2N N 0.5000 1.0219(8) 0.2500 0.108(7) Uani 1 2 d S T P . .
C30 C 0.4361(7) 0.8366(6) 0.6570(9) 0.110(6) Uani 1 1 d D . . . .
H30A H 0.4259 0.8615 0.6150 0.132 Uiso 1 1 calc R U . . .
H30B H 0.4668 0.8480 0.6785 0.132 Uiso 1 1 calc R U . . .
C3P C 0.4372(5) 1.0423(6) 0.0249(8) 0.072(4) Uani 1 1 d . . . . .
H3P H 0.4433 1.0781 0.0146 0.086 Uiso 1 1 calc R U . . .
C13P C 0.3070(6) 0.5303(6) -0.1106(9) 0.093(5) Uani 1 1 d . . . . .
H13P H 0.2863 0.5248 -0.1550 0.111 Uiso 1 1 calc R U . . .
C34 C 0.4054(8) 0.5724(7) 0.6197(11) 0.150(10) Uani 1 1 d D . . . .
H34A H 0.4327 0.5919 0.6413 0.180 Uiso 1 1 calc R U . . .
H34B H 0.4152 0.5357 0.6112 0.180 Uiso 1 1 calc R U . . .
C5P C 0.4085(7) 0.9765(6) 0.1052(9) 0.106(7) Uani 1 1 d . . . . .
H5P H 0.3987 0.9662 0.1551 0.127 Uiso 1 1 calc R U . . .
C11P C 0.3214(5) 0.5617(8) 0.0215(12) 0.121(8) Uani 1 1 d . . . . .
H11P H 0.3093 0.5747 0.0684 0.145 Uiso 1 1 calc R U . . .
C12P C 0.2928(7) 0.5495(9) -0.0420(14) 0.138(9) Uani 1 1 d . . . . .
H12P H 0.2607 0.5549 -0.0379 0.166 Uiso 1 1 calc R U . . .
C4P C 0.4195(7) 1.0263(6) 0.0947(8) 0.110(7) Uani 1 1 d . . . . .
H4P H 0.4153 1.0511 0.1352 0.132 Uiso 1 1 calc R U . . .
C7P C 0.2510(9) 0.6875(11) -0.1052(15) 0.24(2) Uani 1 1 d D . . . .
H7P H 0.2210 0.6774 -0.0919 0.288 Uiso 1 1 calc R U . . .
C35 C 0.3683(11) 0.5723(15) 0.6829(18) 0.250 Uiso 1 1 d D U . . .
H35A H 0.3835 0.5655 0.7354 0.300 Uiso 1 1 calc R U . . .
H35B H 0.3535 0.6072 0.6843 0.300 Uiso 1 1 calc R U . . .
C8P C 0.2616(6) 0.6929(10) -0.1785(15) 0.146(9) Uani 1 1 d D . . . .
H8P H 0.2386 0.6905 -0.2203 0.175 Uiso 1 1 calc R U . . .
C31 C 0.4023(8) 0.8390(9) 0.7223(12) 0.141(8) Uani 1 1 d D . . . .
H31A H 0.3929 0.8759 0.7295 0.170 Uiso 1 1 calc R U . . .
H31B H 0.3744 0.8188 0.7058 0.170 Uiso 1 1 calc R U . . .
C42 C 0.2832(10) 0.8785(15) 0.3836(18) 0.250 Uiso 1 1 d D U . . .
H42A H 0.2714 0.8547 0.3412 0.300 Uiso 1 1 calc R U . . .
H42B H 0.2871 0.9137 0.3605 0.300 Uiso 1 1 calc R U . . .
C32 C 0.4195(12) 0.8203(15) 0.7916(18) 0.250 Uiso 1 1 d D U . . .
H32A H 0.3961 0.8231 0.8307 0.375 Uiso 1 1 calc R U . . .
H32B H 0.4281 0.7835 0.7856 0.375 Uiso 1 1 calc R U . . .
H32C H 0.4467 0.8407 0.8093 0.375 Uiso 1 1 calc R U . . .
C6P C 0.2861(7) 0.6973(8) -0.0474(14) 0.156(9) Uani 1 1 d D . . . .
H6P H 0.2776 0.6950 0.0055 0.188 Uiso 1 1 calc R U . . .
C38 C 0.2363(8) 0.7085(10) 0.3304(15) 0.188(13) Uani 1 1 d D . . . .
H38A H 0.2201 0.6985 0.2799 0.225 Uiso 1 1 calc R U . . .
H38B H 0.2486 0.7443 0.3240 0.225 Uiso 1 1 calc R U . . .
C36 C 0.3315(11) 0.5306(14) 0.665(2) 0.250 Uiso 1 1 d D U . . .
H36A H 0.3088 0.5315 0.7050 0.375 Uiso 1 1 calc R U . . .
H36B H 0.3161 0.5377 0.6130 0.375 Uiso 1 1 calc R U . . .
H36C H 0.3461 0.4960 0.6641 0.375 Uiso 1 1 calc R U . . .
C9P C 0.3083(10) 0.7025(13) -0.1935(17) 0.250 Uiso 1 1 d D U . . .
H9P H 0.3169 0.7046 -0.2464 0.300 Uiso 1 1 calc R U . . .
C39 C 0.2001(12) 0.7102(13) 0.395(2) 0.250 Uiso 1 1 d D U . . .
H39A H 0.1704 0.6960 0.3734 0.300 Uiso 1 1 calc R U . . .
H39B H 0.2108 0.6875 0.4399 0.300 Uiso 1 1 calc R U . . .
C10P C 0.3422(8) 0.7091(13) -0.1316(12) 0.228(17) Uani 1 1 d D . . . .
H10P H 0.3737 0.7133 -0.1422 0.273 Uiso 1 1 calc R U . . .
C43 C 0.2463(10) 0.8816(15) 0.452(2) 0.250 Uiso 1 1 d D U . . .
H43A H 0.2175 0.9000 0.4341 0.300 Uiso 1 1 calc R U . . .
H43B H 0.2390 0.8468 0.4734 0.300 Uiso 1 1 calc R U . . .
C44 C 0.2792(12) 0.9163(14) 0.5115(18) 0.250 Uiso 1 1 d D U . . .
H44A H 0.2632 0.9234 0.5595 0.375 Uiso 1 1 calc R U . . .
H44B H 0.3078 0.8971 0.5249 0.375 Uiso 1 1 calc R U . . .
H44C H 0.2866 0.9495 0.4862 0.375 Uiso 1 1 calc R U . . .
C40 C 0.1922(13) 0.7662(13) 0.426(2) 0.250 Uiso 1 1 d D U . . .
H40A H 0.1694 0.7652 0.4665 0.375 Uiso 1 1 calc R U . . .
H40B H 0.2214 0.7802 0.4492 0.375 Uiso 1 1 calc R U . . .
H40C H 0.1809 0.7886 0.3827 0.375 Uiso 1 1 calc R U . . .
C19P C 0.5155(8) 0.7242(10) 0.1726(14) 0.137(9) Uani 1 1 d D . . . .
C20P C 0.5449(7) 0.7268(12) 0.2317(16) 0.157(11) Uani 1 1 d D . . . .
C21P C 0.5288(16) 0.7273(15) 0.3111(18) 0.250 Uiso 1 1 d 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
Co2 O8 2.017(9) . ?
Co2 O5 2.038(8) 2_655 ?
Co2 O6 2.059(8) 2_655 ?
Co2 O9 2.065(7) . ?
Co2 N3P 2.069(11) . ?
Co1 O8 2.009(9) . ?
Co1 O8 2.009(9) 2_655 ?
Co1 N4P 2.047(13) . ?
Co1 O7 2.096(8) 2_655 ?
Co1 O7 2.096(8) . ?
Co3 N2P 1.954(12) . ?
Co3 O11 1.965(8) . ?
Co3 O5 1.977(8) 2_655 ?
Co3 O10 2.093(7) . ?
Co3 O4 2.098(7) 2_655 ?
Co4 O3 2.012(8) 2_655 ?
Co4 O11 2.050(8) . ?
Co4 N1P 2.077(11) . ?
Co4 O12 2.162(7) . ?
Co4 O2N 2.200(11) . ?
Co4 O3N 2.214(10) . ?
O5 C11 1.368(12) . ?
O5 Co3 1.977(8) 2_655 ?
O5 Co2 2.038(8) 2_655 ?
O6 C12 1.400(13) . ?
O6 Co2 2.059(8) 2_655 ?
O9 C19 1.414(14) . ?
O3 C5 1.343(14) . ?
O3 Co4 2.012(8) 2_655 ?
O4 C10 1.378(13) . ?
O4 Co3 2.098(7) 2_655 ?
O7 C17 1.353(14) . ?
O12 C26 1.381(12) . ?
O10 C24 1.370(13) . ?
O11 C25 1.359(13) . ?
O8 C18 1.390(14) . ?
O1 C3 1.370(13) . ?
N3P C11P 1.338(17) . ?
N3P C15P 1.345(13) . ?
O2N N1N 1.272(16) . ?
O3N N1N 1.209(14) . ?
C10 C11 1.372(15) . ?
C10 C9 1.377(15) . ?
C26 C27 1.371(13) . ?
C26 C25 1.383(14) . ?
N4P C18P 1.361(12) 2_655 ?
N4P C18P 1.361(12) . ?
C18 C17 1.356(16) . ?
C18 C19 1.393(17) . ?
C16 C17 1.383(16) . ?
C16 C15 1.390(16) . ?
C16 C14 1.545(17) . ?
C2 C3 1.363(16) . ?
C2 C1 1.385(15) . ?
C2 C28 1.518(17) . ?
C3 C4 1.386(18) . ?
N1P C1P 1.331(14) . ?
N1P C5P 1.357(18) . ?
C25 C24 1.374(15) . ?
C11 C12 1.391(15) . ?
C22 C23 1.379(15) . ?
C22 C27 1.418(16) . ?
C22 H22 0.9500 . ?
C15P C14P 1.372(18) . ?
C15P H15P 0.9500 . ?
C23 C24 1.404(14) . ?
C23 C21 1.523(15) . ?
C9 C8 1.392(16) . ?
C9 C7 1.498(14) . ?
C20 C15 1.376(16) . ?
C20 C19 1.380(15) . ?
C20 C21 1.572(17) . ?
C1 C6 1.435(16) . ?
C1 H1 0.9500 . ?
N2P C6P 1.296(18) . ?
N2P C10P 1.35(2) . ?
C6 C5 1.374(15) . ?
C6 C7 1.542(15) . ?
C7 C29 1.559(14) . ?
C7 H7 1.0000 . ?
C12 C13 1.406(15) . ?
C18P C17P 1.360(16) . ?
C18P H18P 0.9500 . ?
C14 C13 1.462(17) . ?
C14 C33 1.537(15) . ?
C14 H14 1.0000 . ?
C27 C28 1.541(15) . ?
C21 C37 1.499(14) . ?
C21 H21 1.0000 . ?
C15 H15 0.9500 . ?
C13 C8 1.388(15) . ?
C5 C4 1.436(17) . ?
C8 H8 0.9500 . ?
C28 C41 1.523(15) . ?
C28 H28 1.0000 . ?
N1N O1N 1.253(17) . ?
C29 C30 1.491(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C1P C2P 1.361(18) . ?
C1P H1P 0.9500 . ?
C14P C13P 1.38(2) . ?
C14P H14P 0.9500 . ?
O5N N2N 1.29(2) . ?
C4 H4 0.9500 . ?
C37 C38 1.46(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C41 C42 1.44(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C2P C3P 1.388(18) . ?
C2P H2P 0.9500 . ?
C17P C16P 1.385(15) . ?
C17P H17P 0.9500 . ?
C33 C34 1.371(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O4N N2N 1.285(15) . ?
C16P C17P 1.385(15) 2_655 ?
C16P H16P 0.9500 . ?
N2N O4N 1.285(15) 2_655 ?
C30 C31 1.527(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C3P C4P 1.381(18) . ?
C3P H3P 0.9500 . ?
C13P C12P 1.35(2) . ?
C13P H13P 0.9500 . ?
C34 C35 1.57(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C5P C4P 1.33(2) . ?
C5P H5P 0.9500 . ?
C11P C12P 1.36(3) . ?
C11P H11P 0.9500 . ?
C12P H12P 0.9500 . ?
C4P H4P 0.9500 . ?
C7P C8P 1.31(2) . ?
C7P C6P 1.40(2) . ?
C7P H7P 0.9500 . ?
C35 C36 1.53(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C8P C9P 1.42(2) . ?
C8P H8P 0.9500 . ?
C31 C32 1.34(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C42 C43 1.62(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C6P H6P 0.9500 . ?
C38 C39 1.57(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C9P C10P 1.41(2) . ?
C9P H9P 0.9500 . ?
C39 C40 1.54(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C10P H10P 0.9500 . ?
C43 C44 1.62(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C19P C20P 1.28(2) . ?
C19P C21P 1.34(4) 2_655 ?
C20P C21P 1.46(3) . ?
C21P C19P 1.34(4) 2_655 ?

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
O8 Co2 O5 133.1(3) . 2_655 ?
O8 Co2 O6 91.9(3) . 2_655 ?
O5 Co2 O6 81.5(3) 2_655 2_655 ?
O8 Co2 O9 82.5(3) . . ?
O5 Co2 O9 91.2(3) 2_655 . ?
O6 Co2 O9 163.8(3) 2_655 . ?
O8 Co2 N3P 133.9(4) . . ?
O5 Co2 N3P 92.5(4) 2_655 . ?
O6 Co2 N3P 102.8(4) 2_655 . ?
O9 Co2 N3P 91.9(4) . . ?
O8 Co1 O8 135.4(4) . 2_655 ?
O8 Co1 N4P 112.3(2) . . ?
O8 Co1 N4P 112.3(2) 2_655 . ?
O8 Co1 O7 91.9(3) . 2_655 ?
O8 Co1 O7 82.1(3) 2_655 2_655 ?
N4P Co1 O7 97.9(2) . 2_655 ?
O8 Co1 O7 82.0(3) . . ?
O8 Co1 O7 91.9(3) 2_655 . ?
N4P Co1 O7 97.9(2) . . ?
O7 Co1 O7 164.2(4) 2_655 . ?
N2P Co3 O11 116.2(4) . . ?
N2P Co3 O5 109.9(4) . 2_655 ?
O11 Co3 O5 133.8(4) . 2_655 ?
N2P Co3 O10 100.1(4) . . ?
O11 Co3 O10 81.1(3) . . ?
O5 Co3 O10 93.4(3) 2_655 . ?
N2P Co3 O4 100.3(4) . 2_655 ?
O11 Co3 O4 88.6(3) . 2_655 ?
O5 Co3 O4 81.0(3) 2_655 2_655 ?
O10 Co3 O4 159.6(3) . 2_655 ?
O3 Co4 O11 91.3(3) 2_655 . ?
O3 Co4 N1P 92.7(4) 2_655 . ?
O11 Co4 N1P 174.8(3) . . ?
O3 Co4 O12 120.0(3) 2_655 . ?
O11 Co4 O12 79.0(3) . . ?
N1P Co4 O12 96.1(3) . . ?
O3 Co4 O2N 148.6(4) 2_655 . ?
O11 Co4 O2N 93.0(4) . . ?
N1P Co4 O2N 85.4(5) . . ?
O12 Co4 O2N 91.3(3) . . ?
O3 Co4 O3N 91.2(4) 2_655 . ?
O11 Co4 O3N 88.7(4) . . ?
N1P Co4 O3N 94.6(4) . . ?
O12 Co4 O3N 146.3(4) . . ?
O2N Co4 O3N 57.8(4) . . ?
C11 O5 Co3 112.2(6) . 2_655 ?
C11 O5 Co2 110.8(7) . 2_655 ?
Co3 O5 Co2 136.5(3) 2_655 2_655 ?
C12 O6 Co2 110.7(7) . 2_655 ?
C19 O9 Co2 108.0(7) . . ?
C5 O3 Co4 132.2(7) . 2_655 ?
C10 O4 Co3 110.5(6) . 2_655 ?
C17 O7 Co1 109.2(7) . . ?
C26 O12 Co4 110.6(6) . . ?
C24 O10 Co3 107.0(6) . . ?
C25 O11 Co3 111.4(7) . . ?
C25 O11 Co4 113.1(7) . . ?
Co3 O11 Co4 134.8(4) . . ?
C18 O8 Co1 108.2(8) . . ?
C18 O8 Co2 112.5(8) . . ?
Co1 O8 Co2 137.5(3) . . ?
C11P N3P C15P 118.3(12) . . ?
C11P N3P Co2 120.8(10) . . ?
C15P N3P Co2 120.1(10) . . ?
N1N O2N Co4 90.8(10) . . ?
N1N O3N Co4 91.9(10) . . ?
C11 C10 C9 121.9(11) . . ?
C11 C10 O4 114.5(10) . . ?
C9 C10 O4 123.5(10) . . ?
C27 C26 O12 122.6(10) . . ?
C27 C26 C25 121.1(10) . . ?
O12 C26 C25 116.3(9) . . ?
C18P N4P C18P 118.0(14) 2_655 . ?
C18P N4P Co1 121.0(7) 2_655 . ?
C18P N4P Co1 121.0(7) . . ?
C17 C18 O8 122.2(13) . . ?
C17 C18 C19 121.6(12) . . ?
O8 C18 C19 116.0(10) . . ?
C17 C16 C15 117.6(11) . . ?
C17 C16 C14 118.8(11) . . ?
C15 C16 C14 123.4(10) . . ?
C3 C2 C1 118.4(12) . . ?
C3 C2 C28 120.8(10) . . ?
C1 C2 C28 120.9(11) . . ?
C2 C3 O1 120.4(13) . . ?
C2 C3 C4 121.5(11) . . ?
O1 C3 C4 118.0(12) . . ?
C1P N1P C5P 115.7(12) . . ?
C1P N1P Co4 119.7(9) . . ?
C5P N1P Co4 124.3(8) . . ?
O11 C25 C24 118.3(10) . . ?
O11 C25 C26 120.3(10) . . ?
C24 C25 C26 121.3(10) . . ?
O5 C11 C10 120.5(10) . . ?
O5 C11 C12 119.8(10) . . ?
C10 C11 C12 119.5(11) . . ?
C23 C22 C27 123.3(10) . . ?
C23 C22 H22 118.3 . . ?
C27 C22 H22 118.3 . . ?
O7 C17 C18 115.9(12) . . ?
O7 C17 C16 123.6(11) . . ?
C18 C17 C16 120.5(13) . . ?
N3P C15P C14P 123.2(12) . . ?
N3P C15P H15P 118.4 . . ?
C14P C15P H15P 118.4 . . ?
C22 C23 C24 117.4(10) . . ?
C22 C23 C21 122.5(10) . . ?
C24 C23 C21 120.1(10) . . ?
C10 C9 C8 116.2(10) . . ?
C10 C9 C7 119.1(11) . . ?
C8 C9 C7 124.4(11) . . ?
C15 C20 C19 118.6(11) . . ?
C15 C20 C21 120.3(10) . . ?
C19 C20 C21 120.8(10) . . ?
C2 C1 C6 122.1(11) . . ?
C2 C1 H1 118.9 . . ?
C6 C1 H1 118.9 . . ?
C6P N2P C10P 116.7(16) . . ?
C6P N2P Co3 122.0(13) . . ?
C10P N2P Co3 120.9(11) . . ?
C20 C19 C18 119.0(12) . . ?
C20 C19 O9 122.0(11) . . ?
C18 C19 O9 119.0(10) . . ?
C5 C6 C1 118.8(10) . . ?
C5 C6 C7 121.5(11) . . ?
C1 C6 C7 119.7(10) . . ?
C9 C7 C6 111.1(8) . . ?
C9 C7 C29 112.9(9) . . ?
C6 C7 C29 113.2(9) . . ?
C9 C7 H7 106.4 . . ?
C6 C7 H7 106.4 . . ?
C29 C7 H7 106.4 . . ?
C11 C12 O6 115.4(10) . . ?
C11 C12 C13 122.0(11) . . ?
O6 C12 C13 122.6(10) . . ?
C17P C18P N4P 121.8(12) . . ?
C17P C18P H18P 119.1 . . ?
N4P C18P H18P 119.1 . . ?
C13 C14 C33 116.3(11) . . ?
C13 C14 C16 108.5(9) . . ?
C33 C14 C16 110.9(11) . . ?
C13 C14 H14 106.9 . . ?
C33 C14 H14 106.9 . . ?
C16 C14 H14 106.9 . . ?
C26 C27 C22 116.8(10) . . ?
C26 C27 C28 122.9(10) . . ?
C22 C27 C28 120.1(9) . . ?
C37 C21 C23 115.8(10) . . ?
C37 C21 C20 114.9(10) . . ?
C23 C21 C20 107.9(9) . . ?
C37 C21 H21 105.8 . . ?
C23 C21 H21 105.8 . . ?
C20 C21 H21 105.8 . . ?
C20 C15 C16 122.6(11) . . ?
C20 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C8 C13 C12 114.5(11) . . ?
C8 C13 C14 125.0(11) . . ?
C12 C13 C14 120.4(10) . . ?
O3 C5 C6 122.3(11) . . ?
O3 C5 C4 119.4(11) . . ?
C6 C5 C4 118.3(12) . . ?
O10 C24 C25 116.9(10) . . ?
O10 C24 C23 123.1(10) . . ?
C25 C24 C23 120.0(11) . . ?
C13 C8 C9 125.7(11) . . ?
C13 C8 H8 117.2 . . ?
C9 C8 H8 117.2 . . ?
C2 C28 C41 115.5(10) . . ?
C2 C28 C27 109.5(9) . . ?
C41 C28 C27 113.5(11) . . ?
C2 C28 H28 105.8 . . ?
C41 C28 H28 105.8 . . ?
C27 C28 H28 105.8 . . ?
O3N N1N O1N 121.2(15) . . ?
O3N N1N O2N 118.7(16) . . ?
O1N N1N O2N 119.4(14) . . ?
C30 C29 C7 112.6(11) . . ?
C30 C29 H29A 109.1 . . ?
C7 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C7 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
N1P C1P C2P 123.6(13) . . ?
N1P C1P H1P 118.2 . . ?
C2P C1P H1P 118.2 . . ?
C15P C14P C13P 118.6(12) . . ?
C15P C14P H14P 120.7 . . ?
C13P C14P H14P 120.7 . . ?
C3 C4 C5 120.8(11) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C38 C37 C21 117.4(13) . . ?
C38 C37 H37A 108.0 . . ?
C21 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
C21 C37 H37B 108.0 . . ?
H37A C37 H37B 107.2 . . ?
C42 C41 C28 113.7(16) . . ?
C42 C41 H41A 108.8 . . ?
C28 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C28 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C1P C2P C3P 119.1(12) . . ?
C1P C2P H2P 120.5 . . ?
C3P C2P H2P 120.5 . . ?
C18P C17P C16P 120.4(12) . . ?
C18P C17P H17P 119.8 . . ?
C16P C17P H17P 119.8 . . ?
C34 C33 C14 114.3(13) . . ?
C34 C33 H33A 108.7 . . ?
C14 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C14 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C17P C16P C17P 117.7(16) . 2_655 ?
C17P C16P H16P 121.2 . . ?
C17P C16P H16P 121.2 2_655 . ?
O4N N2N O4N 125(2) 2_655 . ?
O4N N2N O5N 117.3(11) 2_655 . ?
O4N N2N O5N 117.3(11) . . ?
C29 C30 C31 113.6(15) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C4P C3P C2P 116.8(13) . . ?
C4P C3P H3P 121.6 . . ?
C2P C3P H3P 121.6 . . ?
C12P C13P C14P 115.9(18) . . ?
C12P C13P H13P 122.0 . . ?
C14P C13P H13P 122.0 . . ?
C33 C34 C35 116(2) . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
C35 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C4P C5P N1P 123.7(13) . . ?
C4P C5P H5P 118.1 . . ?
N1P C5P H5P 118.1 . . ?
N3P C11P C12P 118.9(15) . . ?
N3P C11P H11P 120.6 . . ?
C12P C11P H11P 120.6 . . ?
C13P C12P C11P 124.5(18) . . ?
C13P C12P H12P 117.7 . . ?
C11P C12P H12P 117.7 . . ?
C5P C4P C3P 120.1(14) . . ?
C5P C4P H4P 119.9 . . ?
C3P C4P H4P 119.9 . . ?
C8P C7P C6P 117(2) . . ?
C8P C7P H7P 121.6 . . ?
C6P C7P H7P 121.6 . . ?
C36 C35 C34 111(3) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C7P C8P C9P 118(2) . . ?
C7P C8P H8P 121.0 . . ?
C9P C8P H8P 121.0 . . ?
C32 C31 C30 114(2) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C41 C42 C43 110(2) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2P C6P C7P 128(2) . . ?
N2P C6P H6P 116.0 . . ?
C7P C6P H6P 116.0 . . ?
C37 C38 C39 116(2) . . ?
C37 C38 H38A 108.3 . . ?
C39 C38 H38A 108.3 . . ?
C37 C38 H38B 108.3 . . ?
C39 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
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 . . ?
C10P C9P C8P 121(2) . . ?
C10P C9P H9P 119.3 . . ?
C8P C9P H9P 119.3 . . ?
C40 C39 C38 112(3) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
N2P C10P C9P 118(2) . . ?
N2P C10P H10P 120.8 . . ?
C9P C10P H10P 120.8 . . ?
C44 C43 C42 95(2) . . ?
C44 C43 H43A 112.8 . . ?
C42 C43 H43A 112.8 . . ?
C44 C43 H43B 112.8 . . ?
C42 C43 H43B 112.8 . . ?
H43A C43 H43B 110.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20P C19P C21P 116(2) . 2_655 ?
C19P C20P C21P 120(2) . . ?
C19P C21P C20P 124(3) 2_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
Co3 O4 C10 C11 12.0(10) 2_655 . . . ?
Co3 O4 C10 C9 -168.6(8) 2_655 . . . ?
Co4 O12 C26 C27 -175.8(9) . . . . ?
Co4 O12 C26 C25 6.0(12) . . . . ?
Co1 O8 C18 C17 -3.5(14) . . . . ?
Co2 O8 C18 C17 -170.8(10) . . . . ?
Co1 O8 C18 C19 171.4(9) . . . . ?
Co2 O8 C18 C19 4.1(13) . . . . ?
C1 C2 C3 O1 -179.8(9) . . . . ?
C28 C2 C3 O1 -1.3(15) . . . . ?
C1 C2 C3 C4 4.0(16) . . . . ?
C28 C2 C3 C4 -177.5(10) . . . . ?
Co3 O11 C25 C24 -13.4(14) . . . . ?
Co4 O11 C25 C24 175.0(9) . . . . ?
Co3 O11 C25 C26 164.6(9) . . . . ?
Co4 O11 C25 C26 -6.9(14) . . . . ?
C27 C26 C25 O11 -177.9(11) . . . . ?
O12 C26 C25 O11 0.4(16) . . . . ?
C27 C26 C25 C24 0.1(19) . . . . ?
O12 C26 C25 C24 178.3(11) . . . . ?
Co3 O5 C11 C10 2.2(12) 2_655 . . . ?
Co2 O5 C11 C10 -170.6(8) 2_655 . . . ?
Co3 O5 C11 C12 177.2(8) 2_655 . . . ?
Co2 O5 C11 C12 4.4(11) 2_655 . . . ?
C9 C10 C11 O5 170.5(9) . . . . ?
O4 C10 C11 O5 -10.0(14) . . . . ?
C9 C10 C11 C12 -4.4(16) . . . . ?
O4 C10 C11 C12 175.0(9) . . . . ?
Co1 O7 C17 C18 15.8(13) . . . . ?
Co1 O7 C17 C16 -165.7(10) . . . . ?
O8 C18 C17 O7 -9.0(18) . . . . ?
C19 C18 C17 O7 176.4(11) . . . . ?
O8 C18 C17 C16 172.5(11) . . . . ?
C19 C18 C17 C16 -2(2) . . . . ?
C15 C16 C17 O7 -178.9(10) . . . . ?
C14 C16 C17 O7 6.2(18) . . . . ?
C15 C16 C17 C18 -0.5(18) . . . . ?
C14 C16 C17 C18 -175.3(11) . . . . ?
C11P N3P C15P C14P -2(2) . . . . ?
Co2 N3P C15P C14P -171.4(9) . . . . ?
C27 C22 C23 C24 -2.3(19) . . . . ?
C27 C22 C23 C21 179.5(11) . . . . ?
C11 C10 C9 C8 1.7(15) . . . . ?
O4 C10 C9 C8 -177.7(9) . . . . ?
C11 C10 C9 C7 -172.7(10) . . . . ?
O4 C10 C9 C7 8.0(15) . . . . ?
C3 C2 C1 C6 -1.2(15) . . . . ?
C28 C2 C1 C6 -179.7(9) . . . . ?
C15 C20 C19 C18 -0.3(17) . . . . ?
C21 C20 C19 C18 173.8(10) . . . . ?
C15 C20 C19 O9 -180.0(9) . . . . ?
C21 C20 C19 O9 -5.9(17) . . . . ?
C17 C18 C19 C20 2.6(19) . . . . ?
O8 C18 C19 C20 -172.4(10) . . . . ?
C17 C18 C19 O9 -177.7(11) . . . . ?
O8 C18 C19 O9 7.3(16) . . . . ?
Co2 O9 C19 C20 165.4(9) . . . . ?
Co2 O9 C19 C18 -14.3(12) . . . . ?
C2 C1 C6 C5 -1.9(15) . . . . ?
C2 C1 C6 C7 -178.9(9) . . . . ?
C10 C9 C7 C6 81.7(13) . . . . ?
C8 C9 C7 C6 -92.2(12) . . . . ?
C10 C9 C7 C29 -150.0(10) . . . . ?
C8 C9 C7 C29 36.1(15) . . . . ?
C5 C6 C7 C9 -87.0(14) . . . . ?
C1 C6 C7 C9 89.9(12) . . . . ?
C5 C6 C7 C29 144.8(11) . . . . ?
C1 C6 C7 C29 -38.3(14) . . . . ?
O5 C11 C12 O6 6.6(14) . . . . ?
C10 C11 C12 O6 -178.4(9) . . . . ?
O5 C11 C12 C13 -171.7(9) . . . . ?
C10 C11 C12 C13 3.3(16) . . . . ?
Co2 O6 C12 C11 -13.9(10) 2_655 . . . ?
Co2 O6 C12 C13 164.4(8) 2_655 . . . ?
C18P N4P C18P C17P 0.5(10) 2_655 . . . ?
Co1 N4P C18P C17P -179.5(10) . . . . ?
C17 C16 C14 C13 83.9(13) . . . . ?
C15 C16 C14 C13 -90.6(13) . . . . ?
C17 C16 C14 C33 -147.2(12) . . . . ?
C15 C16 C14 C33 38.3(15) . . . . ?
O12 C26 C27 C22 -177.6(10) . . . . ?
C25 C26 C27 C22 0.5(17) . . . . ?
O12 C26 C27 C28 -1.6(18) . . . . ?
C25 C26 C27 C28 176.5(11) . . . . ?
C23 C22 C27 C26 0.6(18) . . . . ?
C23 C22 C27 C28 -175.5(11) . . . . ?
C22 C23 C21 C37 35.0(18) . . . . ?
C24 C23 C21 C37 -143.1(12) . . . . ?
C22 C23 C21 C20 -95.3(13) . . . . ?
C24 C23 C21 C20 86.5(14) . . . . ?
C15 C20 C21 C37 -36.7(16) . . . . ?
C19 C20 C21 C37 149.3(12) . . . . ?
C15 C20 C21 C23 94.1(12) . . . . ?
C19 C20 C21 C23 -79.9(14) . . . . ?
C19 C20 C15 C16 -2.4(17) . . . . ?
C21 C20 C15 C16 -176.5(10) . . . . ?
C17 C16 C15 C20 2.8(17) . . . . ?
C14 C16 C15 C20 177.4(11) . . . . ?
C11 C12 C13 C8 0.4(15) . . . . ?
O6 C12 C13 C8 -177.8(9) . . . . ?
C11 C12 C13 C14 176.3(10) . . . . ?
O6 C12 C13 C14 -1.9(16) . . . . ?
C33 C14 C13 C8 -36.5(17) . . . . ?
C16 C14 C13 C8 89.4(13) . . . . ?
C33 C14 C13 C12 148.1(11) . . . . ?
C16 C14 C13 C12 -86.0(13) . . . . ?
Co4 O3 C5 C6 175.5(7) 2_655 . . . ?
Co4 O3 C5 C4 -2.0(14) 2_655 . . . ?
C1 C6 C5 O3 -175.3(9) . . . . ?
C7 C6 C5 O3 1.7(15) . . . . ?
C1 C6 C5 C4 2.3(15) . . . . ?
C7 C6 C5 C4 179.2(9) . . . . ?
Co3 O10 C24 C25 18.9(13) . . . . ?
Co3 O10 C24 C23 -162.2(10) . . . . ?
O11 C25 C24 O10 -4.8(17) . . . . ?
C26 C25 C24 O10 177.2(10) . . . . ?
O11 C25 C24 C23 176.2(11) . . . . ?
C26 C25 C24 C23 -1.8(19) . . . . ?
C22 C23 C24 O10 -176.1(11) . . . . ?
C21 C23 C24 O10 2.2(19) . . . . ?
C22 C23 C24 C25 2.8(18) . . . . ?
C21 C23 C24 C25 -178.9(11) . . . . ?
C12 C13 C8 C9 -3.3(16) . . . . ?
C14 C13 C8 C9 -179.0(10) . . . . ?
C10 C9 C8 C13 2.4(16) . . . . ?
C7 C9 C8 C13 176.4(10) . . . . ?
C3 C2 C28 C41 -140.1(11) . . . . ?
C1 C2 C28 C41 38.4(14) . . . . ?
C3 C2 C28 C27 90.2(12) . . . . ?
C1 C2 C28 C27 -91.3(11) . . . . ?
C26 C27 C28 C2 -84.8(13) . . . . ?
C22 C27 C28 C2 91.1(13) . . . . ?
C26 C27 C28 C41 144.5(11) . . . . ?
C22 C27 C28 C41 -39.7(15) . . . . ?
Co4 O3N N1N O1N 179.1(15) . . . . ?
Co4 O3N N1N O2N 9.1(14) . . . . ?
Co4 O2N N1N O3N -9.2(14) . . . . ?
Co4 O2N N1N O1N -179.3(14) . . . . ?
C9 C7 C29 C30 169.3(12) . . . . ?
C6 C7 C29 C30 -63.4(15) . . . . ?
C5P N1P C1P C2P -2(2) . . . . ?
Co4 N1P C1P C2P -176.3(12) . . . . ?
N3P C15P C14P C13P 8.2(19) . . . . ?
C2 C3 C4 C5 -3.7(17) . . . . ?
O1 C3 C4 C5 -179.9(9) . . . . ?
O3 C5 C4 C3 178.0(10) . . . . ?
C6 C5 C4 C3 0.4(16) . . . . ?
C23 C21 C37 C38 51(2) . . . . ?
C20 C21 C37 C38 177.5(17) . . . . ?
C2 C28 C41 C42 163.9(19) . . . . ?
C27 C28 C41 C42 -68(2) . . . . ?
N1P C1P C2P C3P -7(2) . . . . ?
N4P C18P C17P C16P -1(2) . . . . ?
C13 C14 C33 C34 -76.8(18) . . . . ?
C16 C14 C33 C34 158.6(15) . . . . ?
C18P C17P C16P C17P 0.5(10) . . . 2_655 ?
C7 C29 C30 C31 -173.6(14) . . . . ?
C1P C2P C3P C4P 10(2) . . . . ?
C15P C14P C13P C12P -9(2) . . . . ?
C14 C33 C34 C35 177.6(19) . . . . ?
C1P N1P C5P C4P 8(3) . . . . ?
Co4 N1P C5P C4P -178.3(16) . . . . ?
C15P N3P C11P C12P -2(3) . . . . ?
Co2 N3P C11P C12P 166.8(16) . . . . ?
C14P C13P C12P C11P 5(3) . . . . ?
N3P C11P C12P C13P 1(4) . . . . ?
N1P C5P C4P C3P -5(3) . . . . ?
C2P C3P C4P C5P -4(3) . . . . ?
C33 C34 C35 C36 74(3) . . . . ?
C6P C7P C8P C9P 7(4) . . . . ?
C29 C30 C31 C32 78(3) . . . . ?
C28 C41 C42 C43 -179(2) . . . . ?
C10P N2P C6P C7P -5(2) . . . . ?
Co3 N2P C6P C7P -177.7(13) . . . . ?
C8P C7P C6P N2P -3(2) . . . . ?
C21 C37 C38 C39 -179(2) . . . . ?
C7P C8P C9P C10P -4(5) . . . . ?
C37 C38 C39 C40 125(3) . . . . ?
C6P N2P C10P C9P 8(4) . . . . ?
Co3 N2P C10P C9P -179(2) . . . . ?
C8P C9P C10P N2P -4(5) . . . . ?
C41 C42 C43 C44 53(3) . . . . ?
C21P C19P C20P C21P 6(4) 2_655 . . . ?
C19P C20P C21P C19P 1(5) . . . 2_655 ?

_refine_diff_density_max         1.626
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.156


_diffrn_standards_decay_%        0.0
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1558365'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.47 Report
RESPONSE: This may be due to weak diffraction of the crystal.
;
_vrf_PLAT234_1                   
;
PROBLEM: Large Hirshfeld Difference N2     --  C1S     ..       0.36 Ang.
RESPONSE: This may be due to disorder in the structure..
;
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Due to disorder, part of C-alkyl tails of pyrogallol[4]arene and pyridine molecules were refined isotropically.
;
_vrf_PLAT213_1                   
;
PROBLEM: Atom C13S            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: This may be due to disorder of pyridine molecule.
;
_vrf_PLAT234_1_2                 
;
PROBLEM: Large Hirshfeld Difference C15S   --  C16S    ..       0.26 Ang.
RESPONSE: This may be due to disorder of pyridine molecule.
;
_vrf_PLAT241_1                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C1S Check
RESPONSE: This may be due to disorder of pyridine molecule.
;
_vrf_PLAT242_1                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N2 Check
RESPONSE: This may be due to disorder of pyridine molecule.
;
_vrf_PLAT341_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02071 Ang.
RESPONSE: This may be due to the disorder in C-alkyl tails of pyrogallol[4]arene.
;
_vrf_PLAT360_1                   
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C29    -   C30    ..       1.31 Ang.
RESPONSE: This may be due to the disorder in C-alkyl tails of pyrogallol[4]arene.
;
_vrf_PLAT934_1                   
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          6 Check
RESPONSE: This may be due to weak diffraction of the crystal.
;
_vrf_PLAT973_1                   
;
PROBLEM: Check Calcd Positive Residual Density on     Zn2       1.78 eA-3
RESPONSE: This may be due to the disorder of solvent molecules
;
# Added during the CSD deposition process: Friday 28 July 2017 12:02 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'C-propylpyrogallol[3]resorcin[1]arene, zinc, pyridine, nitrate'
_chemical_name_common            'P3R1C3, Zn, py, NO3'
_chemical_formula_moiety         'C123 H109 N9 O28 Zn7'
_chemical_formula_sum            'C123 H109 N9 O28 Zn7'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         2618.78

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'
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.6437(12)
_cell_length_b                   25.8870(10)
_cell_length_c                   16.8049(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.588(2)
_cell_angle_gamma                90
_cell_volume                     12460.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      65.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             5376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.094
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87497
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         65.615
_diffrn_reflns_theta_full        65.615
_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 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10689
_reflns_number_gt                7862
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          SQUEEZE
_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_number_reflns         10689
_refine_ls_number_parameters     720
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.1320
_refine_ls_wR_factor_ref         0.4675
_refine_ls_wR_factor_gt          0.4146
_refine_ls_goodness_of_fit_ref   2.074
_refine_ls_restrained_S_all      2.078
_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
Zn3 Zn 0.5000 0.53474(6) 0.2500 0.0613(5) Uani 1 2 d S T P . .
Zn2 Zn 0.58640(4) 0.59080(5) 0.10169(6) 0.0634(5) Uani 1 1 d . . . . .
Zn4 Zn 0.37677(4) 0.72336(6) 0.46727(6) 0.0709(5) Uani 1 1 d . . . . .
Zn1 Zn 0.39615(8) 0.86506(7) 0.43263(10) 0.1093(7) Uani 1 1 d . . . . .
O9 O 0.4783(2) 0.5830(2) 0.4522(3) 0.0601(14) Uani 1 1 d . . . . .
O7 O 0.5615(2) 0.5636(2) 0.2070(3) 0.0626(14) Uani 1 1 d . . . . .
O10 O 0.41592(19) 0.6593(3) 0.4600(3) 0.0634(15) Uani 1 1 d . . . . .
O8 O 0.5330(2) 0.5478(2) 0.3573(3) 0.0620(14) Uani 1 1 d . . . . .
O6 O 0.6385(2) 0.6183(3) 0.1746(3) 0.0733(17) Uani 1 1 d . . . . .
O11 O 0.4352(3) 0.7500(3) 0.5257(3) 0.0727(17) Uani 1 1 d . . . . .
O5 O 0.6640(2) 0.7019(3) 0.1314(3) 0.0760(18) Uani 1 1 d . . . . .
O4 O 0.6285(3) 0.7917(3) 0.0872(4) 0.088(2) Uani 1 1 d . . . . .
O1 O 0.4560(3) 0.8387(3) 0.4859(4) 0.089(2) Uani 1 1 d . . . . .
N5 N 0.3296(3) 0.7110(4) 0.5543(4) 0.068(2) Uani 1 1 d D . . . .
N4 N 0.5000 0.4557(4) 0.2500 0.073(3) Uani 1 2 d S T P . .
O3 O 0.6137(4) 0.8701(3) 0.1920(4) 0.112(3) Uani 1 1 d . . . . .
C24 C 0.4932(3) 0.6291(4) 0.4830(4) 0.058(2) Uani 1 1 d . . . . .
C25 C 0.4598(3) 0.6685(4) 0.4886(4) 0.060(2) Uani 1 1 d . . . . .
C19 C 0.5717(3) 0.5789(4) 0.3469(5) 0.059(2) Uani 1 1 d . . . . .
C22 C 0.5493(3) 0.6876(4) 0.5325(4) 0.065(2) Uani 1 1 d . . . . .
H22 H 0.5810 0.6948 0.5454 0.078 Uiso 1 1 calc R U . . .
C28 C 0.5289(4) 0.7823(4) 0.5684(5) 0.075(3) Uani 1 1 d . . . . .
H28 H 0.5005 0.7952 0.5963 0.090 Uiso 1 1 calc R U . . .
O2 O 0.5562(6) 0.9056(4) 0.2910(5) 0.152(5) Uani 1 1 d . . . . .
N3 N 0.6300(3) 0.5499(4) 0.0289(5) 0.082(2) Uani 1 1 d . . . . .
C27 C 0.5181(3) 0.7271(4) 0.5430(4) 0.069(3) Uani 1 1 d . . . . .
C20 C 0.5947(3) 0.6026(4) 0.4090(5) 0.060(2) Uani 1 1 d . . . . .
C23 C 0.5397(3) 0.6388(4) 0.5055(4) 0.058(2) Uani 1 1 d . . . . .
C26 C 0.4706(3) 0.7149(4) 0.5203(4) 0.063(2) Uani 1 1 d . . . . .
C18 C 0.5862(3) 0.5855(4) 0.2676(5) 0.064(2) Uani 1 1 d . . . . .
C16 C 0.6501(3) 0.6394(4) 0.3118(5) 0.068(3) Uani 1 1 d . . . . .
C2 C 0.5356(5) 0.8181(4) 0.4942(5) 0.082(3) Uani 1 1 d . . . . .
C14 C 0.6911(3) 0.6774(6) 0.2933(6) 0.088(4) Uani 1 1 d . . . . .
H14 H 0.7074 0.6636 0.2455 0.106 Uiso 1 1 calc R U . . .
C13 C 0.6708(3) 0.7305(5) 0.2701(5) 0.074(3) Uani 1 1 d . . . . .
C21 C 0.5772(3) 0.5975(4) 0.4938(5) 0.066(2) Uani 1 1 d . . . . .
H21 H 0.5611 0.5633 0.4973 0.079 Uiso 1 1 calc R U . . .
C12 C 0.6580(3) 0.7403(5) 0.1873(5) 0.075(3) Uani 1 1 d . . . . .
C17 C 0.6264(3) 0.6148(4) 0.2545(5) 0.066(2) Uani 1 1 d . . . . .
C8 C 0.6636(4) 0.7704(6) 0.3217(6) 0.093(4) Uani 1 1 d . . . . .
H8 H 0.6714 0.7650 0.3762 0.111 Uiso 1 1 calc R U . . .
C15 C 0.6340(3) 0.6333(4) 0.3900(5) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.6501 0.6506 0.4318 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6341(5) 0.8269(6) 0.2195(5) 0.096(4) Uani 1 1 d . . . . .
C1 C 0.5796(4) 0.8234(4) 0.4634(5) 0.082(3) Uani 1 1 d . . . . .
H1 H 0.6051 0.8063 0.4887 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5881(5) 0.8545(5) 0.3928(6) 0.096(4) Uani 1 1 d . . . . .
C9 C 0.6454(5) 0.8189(5) 0.3000(5) 0.088(3) Uani 1 1 d . . . . .
C11 C 0.6407(4) 0.7857(5) 0.1664(5) 0.083(3) Uani 1 1 d . . . . .
C9S C 0.6485(5) 0.5106(5) -0.0949(6) 0.092(3) Uani 1 1 d . . . . .
H9S H 0.6368 0.4966 -0.1434 0.110 Uiso 1 1 calc R U . . .
C10S C 0.6171(5) 0.5303(5) -0.0376(7) 0.086(3) Uani 1 1 d . . . . .
H10S H 0.5847 0.5290 -0.0493 0.103 Uiso 1 1 calc R U . . .
C38 C 0.5689(5) 0.7836(6) 0.6300(5) 0.095(4) Uani 1 1 d . . . . .
H38A H 0.5951 0.7632 0.6084 0.114 Uiso 1 1 calc R U . . .
H38B H 0.5798 0.8198 0.6346 0.114 Uiso 1 1 calc R U . . .
C5 C 0.5503(7) 0.8789(5) 0.3590(7) 0.108(5) Uani 1 1 d . . . . .
C35 C 0.6149(4) 0.5973(5) 0.5553(5) 0.080(3) Uani 1 1 d . . . . .
H35A H 0.6281 0.6325 0.5600 0.096 Uiso 1 1 calc R U . . .
H35B H 0.6402 0.5741 0.5376 0.096 Uiso 1 1 calc R U . . .
O01C O 0.3620(5) 0.8645(5) 0.5478(7) 0.136(4) Uani 1 1 d . . . . .
C3 C 0.4988(5) 0.8419(4) 0.4587(6) 0.086(3) Uani 1 1 d . . . . .
C36 C 0.5986(5) 0.5798(6) 0.6367(6) 0.095(4) Uani 1 1 d . . . . .
H36A H 0.5845 0.5450 0.6320 0.114 Uiso 1 1 calc R U . . .
H36B H 0.5742 0.6038 0.6556 0.114 Uiso 1 1 calc R U . . .
C11S C 0.4783(5) 0.4285(4) 0.1918(6) 0.087(3) Uani 1 1 d . . . . .
H11S H 0.4623 0.4467 0.1507 0.104 Uiso 1 1 calc R U . . .
N2 N 0.4105(6) 0.9426(5) 0.4436(8) 0.131(5) Uani 1 1 d D . . . .
C4 C 0.5056(6) 0.8738(5) 0.3887(6) 0.096(4) Uani 1 1 d . . . . .
H4 H 0.4799 0.8908 0.3638 0.116 Uiso 1 1 calc R U . . .
C32 C 0.7274(4) 0.6815(7) 0.3597(6) 0.105(5) Uani 1 1 d . . . . .
H32A H 0.7399 0.6466 0.3716 0.126 Uiso 1 1 calc R U . . .
H32B H 0.7123 0.6946 0.4083 0.126 Uiso 1 1 calc R U . . .
N1 N 0.3230(8) 0.8760(9) 0.5252(10) 0.170(8) Uani 1 1 d . . . . .
C7 C 0.6360(5) 0.8616(5) 0.3597(7) 0.104(4) Uani 1 1 d . . . . .
H7 H 0.6358 0.8950 0.3297 0.125 Uiso 1 1 calc R U . . .
C16S C 0.2623(5) 0.6906(6) 0.6682(8) 0.107(4) Uani 1 1 d D . . . .
H16S H 0.2399 0.6848 0.7086 0.129 Uiso 1 1 calc R U . . .
O01M O 0.2881(7) 0.8782(10) 0.5798(10) 0.230(10) Uani 1 1 d . . . . .
O01N O 0.3173(5) 0.8941(6) 0.4564(8) 0.158(5) Uani 1 1 d . . . . .
C12S C 0.4786(9) 0.3744(7) 0.1901(9) 0.158(9) Uani 1 1 d . . . . .
H12S H 0.4641 0.3560 0.1476 0.190 Uiso 1 1 calc R U . . .
C37 C 0.6390(7) 0.5781(11) 0.6984(8) 0.176(10) Uani 1 1 d . . . . .
H37A H 0.6270 0.5667 0.7499 0.264 Uiso 1 1 calc R U . . .
H37B H 0.6630 0.5539 0.6804 0.264 Uiso 1 1 calc R U . . .
H37C H 0.6527 0.6127 0.7040 0.264 Uiso 1 1 calc R U . . .
C8S C 0.6923(6) 0.5116(8) -0.0813(12) 0.145(7) Uani 1 1 d . . . . .
H8S H 0.7134 0.4956 -0.1168 0.174 Uiso 1 1 calc R U . . .
C21S C 0.5330(7) 0.7033(7) 0.3012(12) 0.143(6) Uiso 1 1 d D . . . .
C33 C 0.7683(5) 0.7176(11) 0.3378(9) 0.161(9) Uani 1 1 d . . . . .
H33A H 0.7866 0.7011 0.2950 0.193 Uiso 1 1 calc R U . . .
H33B H 0.7553 0.7502 0.3163 0.193 Uiso 1 1 calc R U . . .
C13S C 0.5000 0.3492(12) 0.2500 0.21(2) Uani 1 2 d S T P . .
H13S H 0.5000 0.3125 0.2500 0.250 Uiso 1 2 calc R U P . .
C20S C 0.5489(6) 0.7463(7) 0.2744(10) 0.064(4) Uiso 0.5 1 d D . P . .
C6S C 0.6771(5) 0.5540(11) 0.0406(16) 0.200(14) Uani 1 1 d . . . . .
H6S H 0.6886 0.5697 0.0881 0.240 Uiso 1 1 calc R U . . .
C7S C 0.7082(6) 0.5364(12) -0.0138(15) 0.220(16) Uani 1 1 d . . . . .
H7S H 0.7408 0.5411 -0.0053 0.264 Uiso 1 1 calc R U . . .
C18S C 0.3027(6) 0.7490(7) 0.5819(9) 0.130(6) Uani 1 1 d D . . . .
H18S H 0.3076 0.7835 0.5643 0.156 Uiso 1 1 calc R U . . .
C39 C 0.5604(8) 0.7661(10) 0.7043(8) 0.157(8) Uani 1 1 d . . . . .
H39A H 0.5528 0.7288 0.7006 0.189 Uiso 1 1 calc R U . . .
H39B H 0.5322 0.7839 0.7241 0.189 Uiso 1 1 calc R U . . .
C14S C 0.3241(5) 0.6626(8) 0.5825(10) 0.175(10) Uani 1 1 d D . . . .
H14S H 0.3432 0.6352 0.5640 0.210 Uiso 1 1 calc R U . . .
C5S C 0.4326(10) 0.9599(8) 0.5114(11) 0.188(12) Uani 1 1 d D . . . .
H5S H 0.4420 0.9354 0.5504 0.225 Uiso 1 1 calc R U . . .
C3S C 0.4328(10) 1.0488(8) 0.4673(12) 0.184(11) Uani 1 1 d D . . . .
H3S H 0.4379 1.0847 0.4759 0.221 Uiso 1 1 calc R U . . .
C17S C 0.2691(7) 0.7390(9) 0.6337(13) 0.215(14) Uani 1 1 d D . . . .
H17S H 0.2487 0.7663 0.6480 0.258 Uiso 1 1 calc R U . . .
C15S C 0.2890(6) 0.6534(8) 0.6407(12) 0.184(11) Uani 1 1 d D . . . .
H15S H 0.2849 0.6193 0.6602 0.221 Uiso 1 1 calc R U . . .
C34 C 0.8002(6) 0.7299(11) 0.4055(11) 0.179(12) Uani 1 1 d . . . . .
H34A H 0.8251 0.7529 0.3872 0.268 Uiso 1 1 calc R U . . .
H34B H 0.7826 0.7471 0.4476 0.268 Uiso 1 1 calc R U . . .
H34C H 0.8139 0.6979 0.4263 0.268 Uiso 1 1 calc R U . . .
C40 C 0.5999(9) 0.7728(15) 0.7673(12) 0.229(16) Uani 1 1 d . . . . .
H40A H 0.5897 0.7587 0.8184 0.343 Uiso 1 1 calc R U . . .
H40B H 0.6279 0.7543 0.7499 0.343 Uiso 1 1 calc R U . . .
H40C H 0.6072 0.8096 0.7735 0.343 Uiso 1 1 calc R U . . .
C1S C 0.4033(10) 0.9776(8) 0.3846(13) 0.29(2) Uani 1 1 d D . . . .
H1S H 0.3898 0.9668 0.3356 0.348 Uiso 1 1 calc R U . . .
C30 C 0.7139(13) 0.8846(17) 0.395(2) 0.250 Uiso 1 1 d . U . . .
H30A H 0.7081 0.9183 0.3687 0.300 Uiso 1 1 calc R U . . .
H30B H 0.7278 0.8604 0.3561 0.300 Uiso 1 1 calc R U . . .
C29 C 0.6757(6) 0.8657(7) 0.4256(8) 0.127(6) Uani 1 1 d . . . . .
H29A H 0.6651 0.8884 0.4693 0.152 Uiso 1 1 calc R U . . .
H29B H 0.6822 0.8311 0.4480 0.152 Uiso 1 1 calc R U . . .
C4S C 0.4415(12) 1.0116(9) 0.525(2) 0.258(19) Uani 1 1 d D . . . .
H4S H 0.4540 1.0219 0.5751 0.309 Uiso 1 1 calc R U . . .
C2S C 0.4156(11) 1.0287(10) 0.3950(18) 0.250 Uiso 1 1 d D U . . .
H2S H 0.4123 1.0515 0.3510 0.300 Uiso 1 1 calc R U . . .
C22S C 0.4902(7) 0.6802(9) 0.2864(13) 0.156(7) Uiso 1 1 d D . . . .
C19S C 0.5246(11) 0.7767(12) 0.2201(18) 0.216(13) Uiso 1 1 d D . . . .
C31 C 0.7479(12) 0.8911(16) 0.476(2) 0.250 Uiso 1 1 d . U . . .
H31A H 0.7783 0.9052 0.4613 0.375 Uiso 1 1 calc R U . . .
H31B H 0.7328 0.9146 0.5141 0.375 Uiso 1 1 calc R U . . .
H31C H 0.7523 0.8573 0.5016 0.375 Uiso 1 1 calc R U . . .
C41 C 0.5186(7) 0.7504(9) 0.3085(12) 0.074(5) Uiso 0.5 1 d . . 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
Zn3 N4 2.047(11) . ?
Zn3 O7 2.052(6) 2_655 ?
Zn3 O7 2.052(6) . ?
Zn3 O8 2.056(6) . ?
Zn3 O8 2.056(6) 2_655 ?
Zn2 O7 2.039(5) . ?
Zn2 O6 2.048(7) . ?
Zn2 N3 2.052(9) . ?
Zn2 O10 2.053(6) 2_655 ?
Zn2 O9 2.065(6) 2_655 ?
Zn4 O4 1.997(8) 2_655 ?
Zn4 O10 2.007(7) . ?
Zn4 N5 2.027(7) . ?
Zn4 O11 2.052(7) . ?
Zn4 O5 2.092(6) 2_655 ?
Zn1 O1 2.044(9) . ?
Zn1 O4 2.051(9) 2_655 ?
Zn1 N2 2.057(13) . ?
Zn1 O3 2.114(8) 2_655 ?
Zn1 O01C 2.178(12) . ?
Zn1 O01N 2.418(13) . ?
O9 C24 1.366(11) . ?
O9 Zn2 2.065(6) 2_655 ?
O7 C18 1.358(11) . ?
O10 C25 1.363(10) . ?
O10 Zn2 2.054(6) 2_655 ?
O8 C19 1.384(11) . ?
O6 C17 1.393(10) . ?
O11 C26 1.366(12) . ?
O5 C12 1.378(13) . ?
O5 Zn4 2.092(6) 2_655 ?
O4 C11 1.381(12) . ?
O4 Zn4 1.998(8) 2_655 ?
O4 Zn1 2.051(9) 2_655 ?
O1 C3 1.315(16) . ?
N5 C18S 1.335(14) . ?
N5 C14S 1.349(19) . ?
N4 C11S 1.351(12) . ?
N4 C11S 1.351(12) 2_655 ?
O3 C10 1.344(18) . ?
O3 Zn1 2.114(8) 2_655 ?
C24 C25 1.403(13) . ?
C24 C23 1.404(12) . ?
C25 C26 1.349(13) . ?
C19 C20 1.372(13) . ?
C19 C18 1.409(11) . ?
C22 C23 1.369(14) . ?
C22 C27 1.371(15) . ?
C22 H22 0.9500 . ?
C28 C27 1.522(15) . ?
C28 C38 1.538(16) . ?
C28 C2 1.567(15) . ?
C28 H28 1.0000 . ?
O2 C5 1.347(15) . ?
N3 C10S 1.277(14) . ?
N3 C6S 1.367(17) . ?
C27 C26 1.444(13) . ?
C20 C15 1.417(12) . ?
C20 C21 1.520(11) . ?
C23 C21 1.529(13) . ?
C18 C17 1.399(13) . ?
C16 C17 1.333(14) . ?
C16 C15 1.406(11) . ?
C16 C14 1.566(14) . ?
C2 C3 1.353(18) . ?
C2 C1 1.375(17) . ?
C14 C32 1.520(14) . ?
C14 C13 1.541(18) . ?
C14 H14 1.0000 . ?
C13 C8 1.366(18) . ?
C13 C12 1.458(12) . ?
C21 C35 1.487(13) . ?
C21 H21 1.0000 . ?
C12 C11 1.321(17) . ?
C8 C9 1.407(19) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C10 C9 1.403(14) . ?
C10 C11 1.404(18) . ?
C1 C6 1.456(15) . ?
C1 H1 0.9500 . ?
C6 C5 1.37(2) . ?
C6 C7 1.497(19) . ?
C9 C7 1.519(18) . ?
C9S C8S 1.27(2) . ?
C9S C10S 1.419(17) . ?
C9S H9S 0.9500 . ?
C10S H10S 0.9500 . ?
C38 C39 1.352(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C5 C4 1.39(2) . ?
C35 C36 1.518(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O01C N1 1.21(2) . ?
C3 C4 1.451(16) . ?
C36 C37 1.548(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C11S C12S 1.40(2) . ?
C11S H11S 0.9500 . ?
N2 C1S 1.36(2) . ?
N2 C5S 1.372(17) . ?
C4 H4 0.9500 . ?
C32 C33 1.55(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N1 O01N 1.26(2) . ?
N1 O01M 1.36(2) . ?
C7 C29 1.58(2) . ?
C7 H7 1.0000 . ?
C16S C15S 1.317(19) . ?
C16S C17S 1.40(2) . ?
C16S H16S 0.9500 . ?
C12S C13S 1.34(3) . ?
C12S H12S 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C8S C7S 1.38(2) . ?
C8S H8S 0.9500 . ?
C21S C20S 1.29(2) . ?
C21S C41 1.29(3) . ?
C21S C22S 1.38(2) . ?
C21S C22S 1.72(3) 2_655 ?
C33 C34 1.49(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C13S C12S 1.34(3) 2_655 ?
C13S H13S 0.9500 . ?
C20S C41 1.05(2) . ?
C20S C19S 1.39(2) . ?
C6S C7S 1.36(2) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C18S C17S 1.331(18) . ?
C18S H18S 0.9500 . ?
C39 C40 1.55(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C14S C15S 1.428(19) . ?
C14S H14S 0.9500 . ?
C5S C4S 1.38(2) . ?
C5S H5S 0.9500 . ?
C3S C4S 1.39(2) . ?
C3S C2S 1.41(2) . ?
C3S H3S 0.9500 . ?
C17S H17S 0.9500 . ?
C15S H15S 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C1S C2S 1.38(2) . ?
C1S H1S 0.9500 . ?
C30 C29 1.31(4) . ?
C30 C31 1.68(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C4S H4S 0.9500 . ?
C2S H2S 0.9500 . ?
C22S C22S 1.35(4) 2_655 ?
C22S C21S 1.72(3) 2_655 ?
C22S C41 2.02(3) . ?
C19S C41 1.49(4) 2_655 ?
C19S C41 1.65(3) . ?
C19S C19S 1.74(6) 2_655 ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 C19S 1.49(4) 2_655 ?

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
N4 Zn3 O7 111.36(19) . 2_655 ?
N4 Zn3 O7 111.36(19) . . ?
O7 Zn3 O7 137.3(4) 2_655 . ?
N4 Zn3 O8 99.46(18) . . ?
O7 Zn3 O8 91.1(2) 2_655 . ?
O7 Zn3 O8 82.0(2) . . ?
N4 Zn3 O8 99.46(18) . 2_655 ?
O7 Zn3 O8 82.0(2) 2_655 2_655 ?
O7 Zn3 O8 91.1(2) . 2_655 ?
O8 Zn3 O8 161.1(4) . 2_655 ?
O7 Zn2 O6 82.0(2) . . ?
O7 Zn2 N3 124.0(3) . . ?
O6 Zn2 N3 95.3(3) . . ?
O7 Zn2 O10 136.5(2) . 2_655 ?
O6 Zn2 O10 91.2(3) . 2_655 ?
N3 Zn2 O10 99.3(3) . 2_655 ?
O7 Zn2 O9 91.5(2) . 2_655 ?
O6 Zn2 O9 160.3(3) . 2_655 ?
N3 Zn2 O9 103.8(3) . 2_655 ?
O10 Zn2 O9 80.7(2) 2_655 2_655 ?
O4 Zn4 O10 138.0(3) 2_655 . ?
O4 Zn4 N5 115.0(3) 2_655 . ?
O10 Zn4 N5 106.9(3) . . ?
O4 Zn4 O11 88.8(3) 2_655 . ?
O10 Zn4 O11 81.6(3) . . ?
N5 Zn4 O11 104.7(3) . . ?
O4 Zn4 O5 80.4(3) 2_655 2_655 ?
O10 Zn4 O5 92.3(3) . 2_655 ?
N5 Zn4 O5 99.2(3) . 2_655 ?
O11 Zn4 O5 156.1(2) . 2_655 ?
O1 Zn1 O4 92.7(3) . 2_655 ?
O1 Zn1 N2 97.0(5) . . ?
O4 Zn1 N2 170.3(5) 2_655 . ?
O1 Zn1 O3 123.9(4) . 2_655 ?
O4 Zn1 O3 81.6(3) 2_655 2_655 ?
N2 Zn1 O3 93.0(5) . 2_655 ?
O1 Zn1 O01C 89.4(4) . . ?
O4 Zn1 O01C 88.9(4) 2_655 . ?
N2 Zn1 O01C 91.0(5) . . ?
O3 Zn1 O01C 145.6(5) 2_655 . ?
O1 Zn1 O01N 144.3(4) . . ?
O4 Zn1 O01N 89.7(5) 2_655 . ?
N2 Zn1 O01N 82.4(6) . . ?
O3 Zn1 O01N 91.7(4) 2_655 . ?
O01C Zn1 O01N 55.0(5) . . ?
C24 O9 Zn2 110.8(5) . 2_655 ?
C18 O7 Zn2 108.9(5) . . ?
C18 O7 Zn3 109.2(5) . . ?
Zn2 O7 Zn3 137.8(3) . . ?
C25 O10 Zn4 110.3(5) . . ?
C25 O10 Zn2 110.8(5) . 2_655 ?
Zn4 O10 Zn2 136.8(3) . 2_655 ?
C19 O8 Zn3 110.3(5) . . ?
C17 O6 Zn2 111.6(5) . . ?
C26 O11 Zn4 110.3(5) . . ?
C12 O5 Zn4 106.1(6) . 2_655 ?
C11 O4 Zn4 111.0(7) . 2_655 ?
C11 O4 Zn1 110.2(7) . 2_655 ?
Zn4 O4 Zn1 136.2(4) 2_655 2_655 ?
C3 O1 Zn1 127.4(7) . . ?
C18S N5 C14S 119.5(11) . . ?
C18S N5 Zn4 121.7(9) . . ?
C14S N5 Zn4 118.8(8) . . ?
C11S N4 C11S 117.3(14) . 2_655 ?
C11S N4 Zn3 121.3(7) . . ?
C11S N4 Zn3 121.3(7) 2_655 . ?
C10 O3 Zn1 110.0(7) . 2_655 ?
O9 C24 C25 116.8(7) . . ?
O9 C24 C23 123.3(8) . . ?
C25 C24 C23 119.8(8) . . ?
C26 C25 O10 120.3(8) . . ?
C26 C25 C24 121.4(8) . . ?
O10 C25 C24 118.4(8) . . ?
C20 C19 O8 122.8(7) . . ?
C20 C19 C18 121.5(8) . . ?
O8 C19 C18 115.7(8) . . ?
C23 C22 C27 127.0(8) . . ?
C23 C22 H22 116.5 . . ?
C27 C22 H22 116.5 . . ?
C27 C28 C38 110.8(10) . . ?
C27 C28 C2 111.0(7) . . ?
C38 C28 C2 115.3(9) . . ?
C27 C28 H28 106.4 . . ?
C38 C28 H28 106.4 . . ?
C2 C28 H28 106.4 . . ?
C10S N3 C6S 115.7(11) . . ?
C10S N3 Zn2 123.6(8) . . ?
C6S N3 Zn2 118.7(9) . . ?
C22 C27 C26 114.6(9) . . ?
C22 C27 C28 127.4(9) . . ?
C26 C27 C28 117.8(9) . . ?
C19 C20 C15 117.0(7) . . ?
C19 C20 C21 121.0(7) . . ?
C15 C20 C21 122.0(8) . . ?
C22 C23 C24 116.2(8) . . ?
C22 C23 C21 123.2(8) . . ?
C24 C23 C21 120.4(8) . . ?
C25 C26 O11 116.8(8) . . ?
C25 C26 C27 120.7(9) . . ?
O11 C26 C27 122.4(9) . . ?
O7 C18 C17 122.1(7) . . ?
O7 C18 C19 120.2(8) . . ?
C17 C18 C19 117.7(8) . . ?
C17 C16 C15 116.9(8) . . ?
C17 C16 C14 122.3(8) . . ?
C15 C16 C14 120.6(9) . . ?
C3 C2 C1 120.2(11) . . ?
C3 C2 C28 121.2(11) . . ?
C1 C2 C28 118.6(11) . . ?
C32 C14 C13 112.2(12) . . ?
C32 C14 C16 114.0(8) . . ?
C13 C14 C16 109.3(8) . . ?
C32 C14 H14 107.0 . . ?
C13 C14 H14 107.0 . . ?
C16 C14 H14 107.0 . . ?
C8 C13 C12 115.9(11) . . ?
C8 C13 C14 124.9(9) . . ?
C12 C13 C14 119.2(10) . . ?
C35 C21 C20 114.1(7) . . ?
C35 C21 C23 114.8(9) . . ?
C20 C21 C23 107.4(7) . . ?
C35 C21 H21 106.7 . . ?
C20 C21 H21 106.7 . . ?
C23 C21 H21 106.7 . . ?
C11 C12 O5 120.6(8) . . ?
C11 C12 C13 119.9(10) . . ?
O5 C12 C13 119.6(11) . . ?
C16 C17 O6 122.4(8) . . ?
C16 C17 C18 124.0(7) . . ?
O6 C17 C18 113.6(8) . . ?
C13 C8 C9 124.6(9) . . ?
C13 C8 H8 117.7 . . ?
C9 C8 H8 117.7 . . ?
C16 C15 C20 122.9(8) . . ?
C16 C15 H15 118.5 . . ?
C20 C15 H15 118.5 . . ?
O3 C10 C9 123.3(12) . . ?
O3 C10 C11 118.4(9) . . ?
C9 C10 C11 118.0(14) . . ?
C2 C1 C6 121.5(13) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C5 C6 C1 117.1(13) . . ?
C5 C6 C7 120.7(12) . . ?
C1 C6 C7 122.2(14) . . ?
C10 C9 C8 117.6(12) . . ?
C10 C9 C7 119.4(13) . . ?
C8 C9 C7 123.0(10) . . ?
C12 C11 O4 116.5(11) . . ?
C12 C11 C10 124.0(10) . . ?
O4 C11 C10 119.4(12) . . ?
C8S C9S C10S 120.0(12) . . ?
C8S C9S H9S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
N3 C10S C9S 123.9(12) . . ?
N3 C10S H10S 118.1 . . ?
C9S C10S H10S 118.1 . . ?
C39 C38 C28 118.4(12) . . ?
C39 C38 H38A 107.7 . . ?
C28 C38 H38A 107.7 . . ?
C39 C38 H38B 107.7 . . ?
C28 C38 H38B 107.7 . . ?
H38A C38 H38B 107.1 . . ?
O2 C5 C6 118.9(17) . . ?
O2 C5 C4 118.6(16) . . ?
C6 C5 C4 122.3(12) . . ?
C21 C35 C36 113.5(9) . . ?
C21 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C21 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N1 O01C Zn1 98.1(11) . . ?
O1 C3 C2 122.8(10) . . ?
O1 C3 C4 116.8(12) . . ?
C2 C3 C4 120.3(14) . . ?
C35 C36 C37 112.2(11) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N4 C11S C12S 122.1(15) . . ?
N4 C11S H11S 118.9 . . ?
C12S C11S H11S 118.9 . . ?
C1S N2 C5S 117.0(15) . . ?
C1S N2 Zn1 123.9(11) . . ?
C5S N2 Zn1 118.8(12) . . ?
C5 C4 C3 118.6(14) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C14 C32 C33 112.4(10) . . ?
C14 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C14 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
O01C N1 O01N 119(2) . . ?
O01C N1 O01M 118.5(18) . . ?
O01N N1 O01M 120.9(18) . . ?
C6 C7 C9 109.0(9) . . ?
C6 C7 C29 113.8(10) . . ?
C9 C7 C29 112.3(14) . . ?
C6 C7 H7 107.1 . . ?
C9 C7 H7 107.1 . . ?
C29 C7 H7 107.1 . . ?
C15S C16S C17S 115.2(13) . . ?
C15S C16S H16S 122.4 . . ?
C17S C16S H16S 122.4 . . ?
N1 O01N Zn1 85.5(11) . . ?
C13S C12S C11S 118.3(19) . . ?
C13S C12S H12S 120.9 . . ?
C11S C12S H12S 120.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C9S C8S C7S 118.4(13) . . ?
C9S C8S H8S 120.8 . . ?
C7S C8S H8S 120.8 . . ?
C20S C21S C41 48.1(13) . . ?
C20S C21S C22S 129(2) . . ?
C41 C21S C22S 98.0(18) . . ?
C20S C21S C22S 97.9(16) . 2_655 ?
C41 C21S C22S 106.7(18) . 2_655 ?
C22S C21S C22S 50.2(17) . 2_655 ?
C34 C33 C32 114.1(13) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C12S C13S C12S 122(3) . 2_655 ?
C12S C13S H13S 119.1 . . ?
C12S C13S H13S 119.1 2_655 . ?
C41 C20S C21S 66.3(16) . . ?
C41 C20S C19S 83.6(19) . . ?
C21S C20S C19S 123(2) . . ?
C7S C6S N3 121.9(15) . . ?
C7S C6S H6S 119.0 . . ?
N3 C6S H6S 119.0 . . ?
C6S C7S C8S 119.7(16) . . ?
C6S C7S H7S 120.1 . . ?
C8S C7S H7S 120.1 . . ?
C17S C18S N5 120.5(16) . . ?
C17S C18S H18S 119.7 . . ?
N5 C18S H18S 119.7 . . ?
C38 C39 C40 117.1(17) . . ?
C38 C39 H39A 108.0 . . ?
C40 C39 H39A 108.0 . . ?
C38 C39 H39B 108.0 . . ?
C40 C39 H39B 108.0 . . ?
H39A C39 H39B 107.3 . . ?
N5 C14S C15S 118.8(15) . . ?
N5 C14S H14S 120.6 . . ?
C15S C14S H14S 120.6 . . ?
N2 C5S C4S 122(2) . . ?
N2 C5S H5S 118.8 . . ?
C4S C5S H5S 118.8 . . ?
C4S C3S C2S 114(2) . . ?
C4S C3S H3S 123.1 . . ?
C2S C3S H3S 123.1 . . ?
C18S C17S C16S 123.5(14) . . ?
C18S C17S H17S 118.3 . . ?
C16S C17S H17S 118.3 . . ?
C16S C15S C14S 122.2(18) . . ?
C16S C15S H15S 118.9 . . ?
C14S C15S H15S 118.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C1S C2S 121(2) . . ?
N2 C1S H1S 119.6 . . ?
C2S C1S H1S 119.6 . . ?
C29 C30 C31 101(3) . . ?
C29 C30 H30A 111.5 . . ?
C31 C30 H30A 111.5 . . ?
C29 C30 H30B 111.5 . . ?
C31 C30 H30B 111.5 . . ?
H30A C30 H30B 109.3 . . ?
C30 C29 C7 110(2) . . ?
C30 C29 H29A 109.6 . . ?
C7 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C7 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C5S C4S C3S 122(2) . . ?
C5S C4S H4S 119.2 . . ?
C3S C4S H4S 119.2 . . ?
C1S C2S C3S 123(2) . . ?
C1S C2S H2S 118.3 . . ?
C3S C2S H2S 118.3 . . ?
C22S C22S C21S 77.8(18) 2_655 . ?
C22S C22S C21S 52.0(14) 2_655 2_655 ?
C21S C22S C21S 109.9(19) . 2_655 ?
C22S C22S C41 89.8(12) 2_655 . ?
C21S C22S C41 39.3(11) . . ?
C21S C22S C41 89.8(14) 2_655 . ?
C20S C19S C41 111(2) . 2_655 ?
C20S C19S C41 39.4(11) . . ?
C41 C19S C41 90(2) 2_655 . ?
C20S C19S C19S 91(2) . 2_655 ?
C41 C19S C19S 60.8(18) 2_655 2_655 ?
C41 C19S C19S 52.0(17) . 2_655 ?
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 . . ?
C20S C41 C21S 65.6(16) . . ?
C20S C41 C19S 124(2) . 2_655 ?
C21S C41 C19S 132(2) . 2_655 ?
C20S C41 C19S 57.0(15) . . ?
C21S C41 C19S 105.6(19) . . ?
C19S C41 C19S 67(2) 2_655 . ?
C20S C41 C22S 98.3(18) . . ?
C21S C41 C22S 42.7(11) . . ?
C19S C41 C22S 91.3(16) 2_655 . ?
C19S C41 C22S 104.6(18) . . ?

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
Zn2 O9 C24 C25 13.3(7) 2_655 . . . ?
Zn2 O9 C24 C23 -164.0(5) 2_655 . . . ?
Zn4 O10 C25 C26 3.5(8) . . . . ?
Zn2 O10 C25 C26 169.9(6) 2_655 . . . ?
Zn4 O10 C25 C24 -175.5(5) . . . . ?
Zn2 O10 C25 C24 -9.1(8) 2_655 . . . ?
O9 C24 C25 C26 178.0(6) . . . . ?
C23 C24 C25 C26 -4.6(11) . . . . ?
O9 C24 C25 O10 -3.0(10) . . . . ?
C23 C24 C25 O10 174.4(6) . . . . ?
Zn3 O8 C19 C20 166.2(7) . . . . ?
Zn3 O8 C19 C18 -13.3(9) . . . . ?
C23 C22 C27 C26 -1.9(12) . . . . ?
C23 C22 C27 C28 -176.1(8) . . . . ?
C38 C28 C27 C22 -36.7(12) . . . . ?
C2 C28 C27 C22 92.8(11) . . . . ?
C38 C28 C27 C26 149.2(8) . . . . ?
C2 C28 C27 C26 -81.3(10) . . . . ?
O8 C19 C20 C15 179.8(8) . . . . ?
C18 C19 C20 C15 -0.7(13) . . . . ?
O8 C19 C20 C21 -2.7(13) . . . . ?
C18 C19 C20 C21 176.7(8) . . . . ?
C27 C22 C23 C24 2.9(11) . . . . ?
C27 C22 C23 C21 178.5(7) . . . . ?
O9 C24 C23 C22 177.6(6) . . . . ?
C25 C24 C23 C22 0.4(10) . . . . ?
O9 C24 C23 C21 1.9(10) . . . . ?
C25 C24 C23 C21 -175.4(7) . . . . ?
O10 C25 C26 O11 3.3(10) . . . . ?
C24 C25 C26 O11 -177.7(7) . . . . ?
O10 C25 C26 C27 -173.3(7) . . . . ?
C24 C25 C26 C27 5.7(11) . . . . ?
Zn4 O11 C26 C25 -8.2(8) . . . . ?
Zn4 O11 C26 C27 168.4(6) . . . . ?
C22 C27 C26 C25 -2.5(11) . . . . ?
C28 C27 C26 C25 172.3(7) . . . . ?
C22 C27 C26 O11 -179.0(7) . . . . ?
C28 C27 C26 O11 -4.1(11) . . . . ?
Zn2 O7 C18 C17 -9.2(10) . . . . ?
Zn3 O7 C18 C17 -170.7(7) . . . . ?
Zn2 O7 C18 C19 170.9(7) . . . . ?
Zn3 O7 C18 C19 9.5(10) . . . . ?
C20 C19 C18 O7 -176.9(8) . . . . ?
O8 C19 C18 O7 2.6(12) . . . . ?
C20 C19 C18 C17 3.2(13) . . . . ?
O8 C19 C18 C17 -177.3(8) . . . . ?
C27 C28 C2 C3 87.4(12) . . . . ?
C38 C28 C2 C3 -145.5(10) . . . . ?
C27 C28 C2 C1 -90.0(11) . . . . ?
C38 C28 C2 C1 37.1(14) . . . . ?
C17 C16 C14 C32 -152.4(12) . . . . ?
C15 C16 C14 C32 33.5(16) . . . . ?
C17 C16 C14 C13 81.2(13) . . . . ?
C15 C16 C14 C13 -92.9(10) . . . . ?
C32 C14 C13 C8 -34.3(13) . . . . ?
C16 C14 C13 C8 93.2(11) . . . . ?
C32 C14 C13 C12 145.6(9) . . . . ?
C16 C14 C13 C12 -86.9(10) . . . . ?
C19 C20 C21 C35 146.9(10) . . . . ?
C15 C20 C21 C35 -35.8(14) . . . . ?
C19 C20 C21 C23 -84.6(11) . . . . ?
C15 C20 C21 C23 92.7(10) . . . . ?
C22 C23 C21 C35 37.9(11) . . . . ?
C24 C23 C21 C35 -146.7(8) . . . . ?
C22 C23 C21 C20 -90.1(9) . . . . ?
C24 C23 C21 C20 85.3(9) . . . . ?
Zn4 O5 C12 C11 -17.1(10) 2_655 . . . ?
Zn4 O5 C12 C13 162.9(7) 2_655 . . . ?
C8 C13 C12 C11 0.2(13) . . . . ?
C14 C13 C12 C11 -179.7(9) . . . . ?
C8 C13 C12 O5 -179.7(8) . . . . ?
C14 C13 C12 O5 0.3(12) . . . . ?
C15 C16 C17 O6 179.0(9) . . . . ?
C14 C16 C17 O6 4.7(16) . . . . ?
C15 C16 C17 C18 2.3(15) . . . . ?
C14 C16 C17 C18 -172.0(10) . . . . ?
Zn2 O6 C17 C16 -166.2(8) . . . . ?
Zn2 O6 C17 C18 10.8(10) . . . . ?
O7 C18 C17 C16 176.0(9) . . . . ?
C19 C18 C17 C16 -4.2(14) . . . . ?
O7 C18 C17 O6 -1.0(13) . . . . ?
C19 C18 C17 O6 178.9(8) . . . . ?
C12 C13 C8 C9 -0.5(15) . . . . ?
C14 C13 C8 C9 179.5(9) . . . . ?
C17 C16 C15 C20 0.4(15) . . . . ?
C14 C16 C15 C20 174.9(10) . . . . ?
C19 C20 C15 C16 -1.2(15) . . . . ?
C21 C20 C15 C16 -178.6(9) . . . . ?
Zn1 O3 C10 C9 179.5(9) 2_655 . . . ?
Zn1 O3 C10 C11 -6.3(12) 2_655 . . . ?
C3 C2 C1 C6 0.3(15) . . . . ?
C28 C2 C1 C6 177.7(9) . . . . ?
C2 C1 C6 C5 0.9(15) . . . . ?
C2 C1 C6 C7 178.5(10) . . . . ?
O3 C10 C9 C8 175.5(10) . . . . ?
C11 C10 C9 C8 1.3(16) . . . . ?
O3 C10 C9 C7 -2.3(18) . . . . ?
C11 C10 C9 C7 -176.5(10) . . . . ?
C13 C8 C9 C10 -0.3(17) . . . . ?
C13 C8 C9 C7 177.4(10) . . . . ?
O5 C12 C11 O4 1.3(14) . . . . ?
C13 C12 C11 O4 -178.6(8) . . . . ?
O5 C12 C11 C10 -179.2(9) . . . . ?
C13 C12 C11 C10 0.8(16) . . . . ?
Zn4 O4 C11 C12 16.5(12) 2_655 . . . ?
Zn1 O4 C11 C12 -178.9(7) 2_655 . . . ?
Zn4 O4 C11 C10 -163.0(8) 2_655 . . . ?
Zn1 O4 C11 C10 1.7(12) 2_655 . . . ?
O3 C10 C11 C12 -176.1(10) . . . . ?
C9 C10 C11 C12 -1.6(17) . . . . ?
O3 C10 C11 O4 3.3(15) . . . . ?
C9 C10 C11 O4 177.8(10) . . . . ?
C6S N3 C10S C9S 4(2) . . . . ?
Zn2 N3 C10S C9S 167.7(9) . . . . ?
C8S C9S C10S N3 0(2) . . . . ?
C27 C28 C38 C39 -71.4(18) . . . . ?
C2 C28 C38 C39 161.5(16) . . . . ?
C1 C6 C5 O2 -176.1(10) . . . . ?
C7 C6 C5 O2 6.3(16) . . . . ?
C1 C6 C5 C4 -1.5(16) . . . . ?
C7 C6 C5 C4 -179.1(11) . . . . ?
C20 C21 C35 C36 -166.4(10) . . . . ?
C23 C21 C35 C36 69.0(13) . . . . ?
Zn1 O1 C3 C2 -172.3(7) . . . . ?
Zn1 O1 C3 C4 9.4(13) . . . . ?
C1 C2 C3 O1 -179.3(9) . . . . ?
C28 C2 C3 O1 3.4(15) . . . . ?
C1 C2 C3 C4 -1.0(15) . . . . ?
C28 C2 C3 C4 -178.3(9) . . . . ?
C21 C35 C36 C37 178.0(15) . . . . ?
C11S N4 C11S C12S -1.1(10) 2_655 . . . ?
Zn3 N4 C11S C12S 178.9(10) . . . . ?
O2 C5 C4 C3 175.5(10) . . . . ?
C6 C5 C4 C3 0.8(17) . . . . ?
O1 C3 C4 C5 178.8(9) . . . . ?
C2 C3 C4 C5 0.5(15) . . . . ?
C13 C14 C32 C33 -57.5(17) . . . . ?
C16 C14 C32 C33 177.6(14) . . . . ?
Zn1 O01C N1 O01N -15(2) . . . . ?
Zn1 O01C N1 O01M 177(2) . . . . ?
C5 C6 C7 C9 -92.9(14) . . . . ?
C1 C6 C7 C9 89.7(13) . . . . ?
C5 C6 C7 C29 140.9(13) . . . . ?
C1 C6 C7 C29 -36.6(17) . . . . ?
C10 C9 C7 C6 91.0(13) . . . . ?
C8 C9 C7 C6 -86.7(16) . . . . ?
C10 C9 C7 C29 -142.0(11) . . . . ?
C8 C9 C7 C29 40.4(15) . . . . ?
O01C N1 O01N Zn1 13(2) . . . . ?
O01M N1 O01N Zn1 -179(2) . . . . ?
N4 C11S C12S C13S 2(2) . . . . ?
C10S C9S C8S C7S -6(3) . . . . ?
C14 C32 C33 C34 169.9(19) . . . . ?
C11S C12S C13S C12S -1.1(9) . . . 2_655 ?
C22S C21S C20S C41 61(2) . . . . ?
C22S C21S C20S C41 105(2) 2_655 . . . ?
C41 C21S C20S C19S -65(2) . . . . ?
C22S C21S C20S C19S -3(3) . . . . ?
C22S C21S C20S C19S 41(2) 2_655 . . . ?
C10S N3 C6S C7S -3(4) . . . . ?
Zn2 N3 C6S C7S -167(3) . . . . ?
N3 C6S C7S C8S -3(5) . . . . ?
C9S C8S C7S C6S 7(5) . . . . ?
C14S N5 C18S C17S -3(3) . . . . ?
Zn4 N5 C18S C17S 173.8(16) . . . . ?
C28 C38 C39 C40 -174(2) . . . . ?
C18S N5 C14S C15S 0.7(15) . . . . ?
Zn4 N5 C14S C15S -176.5(9) . . . . ?
C1S N2 C5S C4S 9(4) . . . . ?
Zn1 N2 C5S C4S -177(2) . . . . ?
N5 C18S C17S C16S 6(4) . . . . ?
C15S C16S C17S C18S -6(3) . . . . ?
C17S C16S C15S C14S 3(3) . . . . ?
N5 C14S C15S C16S -0.6(19) . . . . ?
C5S N2 C1S C2S -3.5(19) . . . . ?
Zn1 N2 C1S C2S -177.2(14) . . . . ?
C31 C30 C29 C7 174(2) . . . . ?
C6 C7 C29 C30 -164(2) . . . . ?
C9 C7 C29 C30 71(3) . . . . ?
N2 C5S C4S C3S -6(5) . . . . ?
C2S C3S C4S C5S -2(5) . . . . ?
N2 C1S C2S C3S -5(2) . . . . ?
C4S C3S C2S C1S 7(4) . . . . ?
C20S C21S C22S C22S 63.8(19) . . . 2_655 ?
C41 C21S C22S C22S 105.0(16) . . . 2_655 ?
C20S C21S C22S C21S 22(3) . . . 2_655 ?
C41 C21S C22S C21S 63.4(17) . . . 2_655 ?
C22S C21S C22S C21S -41.6(15) 2_655 . . 2_655 ?
C20S C21S C22S C41 -41.2(17) . . . . ?
C22S C21S C22S C41 -105.0(16) 2_655 . . . ?
C41 C20S C19S C41 -62(2) . . . 2_655 ?
C21S C20S C19S C41 -6(3) . . . 2_655 ?
C21S C20S C19S C41 56.3(19) . . . . ?
C41 C20S C19S C19S -3.5(18) . . . 2_655 ?
C21S C20S C19S C19S 53(2) . . . 2_655 ?
C19S C20S C41 C21S 130.3(19) . . . . ?
C21S C20S C41 C19S -125(3) . . . 2_655 ?
C19S C20S C41 C19S 5(3) . . . 2_655 ?
C21S C20S C41 C19S -130.3(19) . . . . ?
C21S C20S C41 C22S -28.2(13) . . . . ?
C19S C20S C41 C22S 102.1(19) . . . . ?
C22S C21S C41 C20S -136.4(19) . . . . ?
C22S C21S C41 C20S -85.6(19) 2_655 . . . ?
C20S C21S C41 C19S 115(3) . . . 2_655 ?
C22S C21S C41 C19S -22(3) . . . 2_655 ?
C22S C21S C41 C19S 29(3) 2_655 . . 2_655 ?
C20S C21S C41 C19S 41.6(17) . . . . ?
C22S C21S C41 C19S -95(2) . . . . ?
C22S C21S C41 C19S -44(2) 2_655 . . . ?
C20S C21S C41 C22S 136.4(19) . . . . ?
C22S C21S C41 C22S 50.8(18) 2_655 . . . ?
C41 C19S C41 C20S 124(2) 2_655 . . . ?
C19S C19S C41 C20S 176(2) 2_655 . . . ?
C20S C19S C41 C21S -46.2(19) . . . . ?
C41 C19S C41 C21S 78.1(18) 2_655 . . . ?
C19S C19S C41 C21S 129(2) 2_655 . . . ?
C20S C19S C41 C19S -176(2) . . . 2_655 ?
C41 C19S C41 C19S -51(2) 2_655 . . 2_655 ?
C20S C19S C41 C22S -90(2) . . . . ?
C41 C19S C41 C22S 33.8(19) 2_655 . . . ?
C19S C19S C41 C22S 85.1(15) 2_655 . . . ?

_refine_diff_density_max         2.006
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.178


_diffrn_standards_decay_%        0.0
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

