# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H66 F10 O4 Zn2'
_chemical_formula_sum            'C62 H66 F10 O4 Zn2'
_chemical_formula_weight         1195.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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'
O O 0.0108 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0101 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3000 1.3812 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.935(3)
_cell_length_b                   15.653(4)
_cell_length_c                   18.150(5)
_cell_angle_alpha                95.911(4)
_cell_angle_beta                 105.236(3)
_cell_angle_gamma                105.822(4)
_cell_volume                     2832.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4399
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      23.15

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.869
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6943
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury Laboratory Station 9.8'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24992
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.345
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        24.619
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11859
_reflns_number_gt                7445
_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. 
  
 _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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
; 
 2-fold positional disorder was modelled with geometric and anisotropic
 displacement parameter restraints for the disordered atoms and those
 immediately attached to them. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11859
_refine_ls_number_parameters     888
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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 0.89938(4) 0.17052(3) 0.31087(2) 0.04046(12) Uani 1 1 d . . . . .
Zn2 Zn 0.71248(3) 0.27122(3) 0.24320(2) 0.03950(12) Uani 1 1 d . . . . .
O1 O 1.04956(19) 0.31741(15) 0.35636(12) 0.0436(5) Uani 1 1 d . . . . .
O2 O 0.84255(19) 0.21942(13) 0.21654(10) 0.0353(5) Uani 1 1 d . . . . .
O3 O 0.7164(2) 0.04603(14) 0.24616(11) 0.0402(5) Uani 1 1 d . . . . .
O4 O 0.76832(18) 0.22339(13) 0.33585(11) 0.0351(5) Uani 1 1 d . . . . .
C1 C 0.9904(3) 0.3837(2) 0.33531(17) 0.0388(7) Uani 1 1 d . . . . .
C2 C 0.9233(3) 0.4148(2) 0.38310(16) 0.0404(8) Uani 1 1 d . . . . .
C3 C 0.8713(3) 0.4844(2) 0.36301(18) 0.0437(8) Uani 1 1 d . . . . .
H3 H 0.8262 0.5065 0.3950 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8824(3) 0.5227(2) 0.29843(18) 0.0419(8) Uani 1 1 d . . . . .
C5 C 0.9407(3) 0.4837(2) 0.24946(18) 0.0415(8) Uani 1 1 d . . . . .
H5 H 0.9445 0.5062 0.2032 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9930(3) 0.4141(2) 0.26547(17) 0.0386(7) Uani 1 1 d . . . . .
C7 C 0.8410(3) 0.6059(2) 0.2815(2) 0.0501(9) Uani 1 1 d . . . . .
C8 C 0.7553(4) 0.6282(3) 0.3306(2) 0.0652(11) Uani 1 1 d . . . . .
H8A H 0.6744 0.5767 0.3202 0.098 Uiso 1 1 calc R U . . .
H8B H 0.7305 0.6815 0.3170 0.098 Uiso 1 1 calc R U . . .
H8C H 0.8061 0.6406 0.3858 0.098 Uiso 1 1 calc R U . . .
C9 C 0.9692(3) 0.6875(2) 0.3014(2) 0.0569(10) Uani 1 1 d . . . . .
H9A H 1.0184 0.6971 0.3567 0.085 Uiso 1 1 calc R U . . .
H9B H 0.9452 0.7417 0.2900 0.085 Uiso 1 1 calc R U . . .
H9C H 1.0252 0.6754 0.2700 0.085 Uiso 1 1 calc R U . . .
C10 C 0.7616(4) 0.5920(3) 0.1952(2) 0.0614(10) Uani 1 1 d . . . . .
H10A H 0.8171 0.5818 0.1628 0.092 Uiso 1 1 calc R U . . .
H10B H 0.7356 0.6459 0.1852 0.092 Uiso 1 1 calc R U . . .
H10C H 0.6814 0.5394 0.1825 0.092 Uiso 1 1 calc R U . . .
C11 C 1.0495(3) 0.3719(2) 0.20787(17) 0.0406(7) Uani 1 1 d . . . . .
H11A H 1.1070 0.3387 0.2354 0.049 Uiso 1 1 calc R U . . .
H11B H 1.1067 0.4211 0.1903 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8531(3) 0.2300(2) 0.14396(16) 0.0359(7) Uani 1 1 d . . . . .
C13 C 0.9450(3) 0.3071(2) 0.13631(17) 0.0373(7) Uani 1 1 d . . . . .
C14 C 0.9442(3) 0.3210(2) 0.06181(18) 0.0483(8) Uani 1 1 d . . . . .
H14 H 1.0054 0.3742 0.0560 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8570(4) 0.2600(3) -0.00469(19) 0.0552(9) Uani 1 1 d . . . . .
C16 C 0.7696(3) 0.1819(2) 0.00607(18) 0.0484(8) Uani 1 1 d . . . . .
H16 H 0.7104 0.1387 -0.0384 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7660(3) 0.1653(2) 0.07946(17) 0.0391(7) Uani 1 1 d . . . . .
C18 C 0.8744(9) 0.2727(6) -0.0857(6) 0.064(2) Uani 0.590(7) 1 d D U P A 1
C19 C 0.8499(12) 0.3632(7) -0.0993(8) 0.091(4) Uani 0.590(7) 1 d D U P A 1
H19A H 0.7618 0.3616 -0.0950 0.137 Uiso 0.590(7) 1 calc R U P A 1
H19B H 0.9187 0.4128 -0.0602 0.137 Uiso 0.590(7) 1 calc R U P A 1
H19C H 0.8536 0.3727 -0.1513 0.137 Uiso 0.590(7) 1 calc R U P A 1
C20 C 1.0082(9) 0.2723(7) -0.0918(5) 0.107(3) Uani 0.590(7) 1 d D U P A 1
H20A H 1.0783 0.3185 -0.0503 0.161 Uiso 0.590(7) 1 calc R U P A 1
H20B H 1.0185 0.2127 -0.0865 0.161 Uiso 0.590(7) 1 calc R U P A 1
H20C H 1.0153 0.2853 -0.1424 0.161 Uiso 0.590(7) 1 calc R U P A 1
C21 C 0.7666(10) 0.1993(6) -0.1518(5) 0.091(3) Uani 0.590(7) 1 d D U P A 1
H21A H 0.6780 0.1984 -0.1490 0.136 Uiso 0.590(7) 1 calc R U P A 1
H21B H 0.7751 0.2127 -0.2021 0.136 Uiso 0.590(7) 1 calc R U P A 1
H21C H 0.7783 0.1402 -0.1462 0.136 Uiso 0.590(7) 1 calc R U P A 1
C18X C 0.8272(12) 0.2867(8) -0.0876(8) 0.062(3) Uani 0.410(7) 1 d D U P A 2
C19X C 0.6826(10) 0.2868(8) -0.1223(5) 0.077(3) Uani 0.410(7) 1 d D U P A 2
H19D H 0.6208 0.2273 -0.1243 0.116 Uiso 0.410(7) 1 calc R U P A 2
H19E H 0.6652 0.3331 -0.0897 0.116 Uiso 0.410(7) 1 calc R U P A 2
H19F H 0.6699 0.2998 -0.1749 0.116 Uiso 0.410(7) 1 calc R U P A 2
C20X C 0.9181(15) 0.3791(9) -0.0856(10) 0.079(5) Uani 0.410(7) 1 d D U P A 2
H20D H 0.8981 0.4248 -0.0538 0.119 Uiso 0.410(7) 1 calc R U P A 2
H20E H 1.0111 0.3815 -0.0632 0.119 Uiso 0.410(7) 1 calc R U P A 2
H20F H 0.9042 0.3911 -0.1387 0.119 Uiso 0.410(7) 1 calc R U P A 2
C21X C 0.8537(14) 0.2120(9) -0.1367(7) 0.074(4) Uani 0.410(7) 1 d D U P A 2
H21D H 0.7928 0.1531 -0.1364 0.111 Uiso 0.410(7) 1 calc R U P A 2
H21E H 0.8392 0.2224 -0.1902 0.111 Uiso 0.410(7) 1 calc R U P A 2
H21F H 0.9461 0.2128 -0.1147 0.111 Uiso 0.410(7) 1 calc R U P A 2
C22 C 0.6759(3) 0.0779(2) 0.08960(17) 0.0423(8) Uani 1 1 d . . . . .
H22A H 0.7332 0.0438 0.1157 0.051 Uiso 1 1 calc R U . . .
H22B H 0.6233 0.0417 0.0372 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6017(3) 0.0688(2) 0.21154(17) 0.0386(7) Uani 1 1 d . . . . .
C24 C 0.5790(3) 0.0845(2) 0.13509(16) 0.0386(7) Uani 1 1 d . . . . .
C25 C 0.4616(3) 0.1033(2) 0.10125(18) 0.0433(8) Uani 1 1 d . . . . .
H25 H 0.4440 0.1136 0.0494 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3692(3) 0.1076(2) 0.14018(18) 0.0429(8) Uani 1 1 d . . . . .
C27 C 0.4028(3) 0.0993(2) 0.21858(18) 0.0424(8) Uani 1 1 d . . . . .
H27 H 0.3434 0.1058 0.2471 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5185(3) 0.0822(2) 0.25610(17) 0.0373(7) Uani 1 1 d . . . . .
C29 C 0.2324(3) 0.1167(2) 0.1001(2) 0.0514(9) Uani 1 1 d . . . . .
C30 C 0.2190(4) 0.1352(3) 0.0178(2) 0.0699(12) Uani 1 1 d . . . . .
H30A H 0.2893 0.1905 0.0196 0.105 Uiso 1 1 calc R U . . .
H30B H 0.1315 0.1426 -0.0045 0.105 Uiso 1 1 calc R U . . .
H30C H 0.2276 0.0842 -0.0144 0.105 Uiso 1 1 calc R U . . .
C31 C 0.1262(3) 0.0267(2) 0.0956(2) 0.0581(10) Uani 1 1 d . . . . .
H31A H 0.1396 -0.0223 0.0636 0.087 Uiso 1 1 calc R U . . .
H31B H 0.0371 0.0312 0.0723 0.087 Uiso 1 1 calc R U . . .
H31C H 0.1342 0.0138 0.1481 0.087 Uiso 1 1 calc R U . . .
C32 C 0.2042(4) 0.1920(3) 0.1481(3) 0.0743(13) Uani 1 1 d . . . . .
H32A H 0.2020 0.1766 0.1988 0.111 Uiso 1 1 calc R U . . .
H32B H 0.1180 0.1981 0.1204 0.111 Uiso 1 1 calc R U . . .
H32C H 0.2748 0.2493 0.1556 0.111 Uiso 1 1 calc R U . . .
C33 C 0.5515(3) 0.0758(2) 0.34236(16) 0.0408(8) Uani 1 1 d . . . . .
H33A H 0.6168 0.0421 0.3535 0.049 Uiso 1 1 calc R U . . .
H33B H 0.4692 0.0396 0.3516 0.049 Uiso 1 1 calc R U . . .
C34 C 0.7195(3) 0.2333(2) 0.39727(16) 0.0355(7) Uani 1 1 d . . . . .
C35 C 0.6081(3) 0.1655(2) 0.40086(16) 0.0358(7) Uani 1 1 d . . . . .
C36 C 0.5622(3) 0.1766(2) 0.46411(16) 0.0372(7) Uani 1 1 d . . . . .
H36 H 0.4872 0.1308 0.4673 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6223(3) 0.2534(2) 0.52410(16) 0.0365(7) Uani 1 1 d . . . . .
C38 C 0.7307(3) 0.3192(2) 0.51736(16) 0.0400(7) Uani 1 1 d . . . . .
H38 H 0.7721 0.3721 0.5566 0.048 Uiso 1 1 calc R U . . .
C39 C 0.7814(3) 0.3104(2) 0.45464(16) 0.0380(7) Uani 1 1 d . . . . .
C40 C 0.5733(3) 0.2577(2) 0.59593(17) 0.0422(8) Uani 1 1 d . . . . .
C41 C 0.4256(4) 0.2512(3) 0.5719(2) 0.0738(13) Uani 1 1 d . . . . .
H41A H 0.4144 0.3044 0.5503 0.111 Uiso 1 1 calc R U . . .
H41B H 0.3935 0.2485 0.6174 0.111 Uiso 1 1 calc R U . . .
H41C H 0.3743 0.1964 0.5325 0.111 Uiso 1 1 calc R U . . .
C42 C 0.5934(5) 0.1787(3) 0.6355(2) 0.0687(12) Uani 1 1 d . . . . .
H42A H 0.5400 0.1215 0.5997 0.103 Uiso 1 1 calc R U . . .
H42B H 0.5650 0.1813 0.6824 0.103 Uiso 1 1 calc R U . . .
H42C H 0.6879 0.1826 0.6498 0.103 Uiso 1 1 calc R U . . .
C43 C 0.6502(4) 0.3455(2) 0.65526(18) 0.0522(9) Uani 1 1 d . . . . .
H43A H 0.7452 0.3508 0.6725 0.078 Uiso 1 1 calc R U . . .
H43B H 0.6160 0.3447 0.7001 0.078 Uiso 1 1 calc R U . . .
H43C H 0.6387 0.3971 0.6312 0.078 Uiso 1 1 calc R U . . .
C44 C 0.9123(3) 0.3780(2) 0.45631(17) 0.0476(9) Uani 1 1 d . . . . .
H44A H 0.9330 0.4303 0.4983 0.057 Uiso 1 1 calc R U . . .
H44B H 0.9831 0.3494 0.4715 0.057 Uiso 1 1 calc R U . . .
C45 C 1.1758(6) 0.3502(5) 0.4229(4) 0.050(2) Uani 0.521(5) 1 d D U P B 1
H45A H 1.1816 0.4081 0.4534 0.060 Uiso 0.521(5) 1 calc R U P B 1
H45B H 1.1775 0.3054 0.4577 0.060 Uiso 0.521(5) 1 calc R U P B 1
C46 C 1.2893(8) 0.3628(6) 0.3911(4) 0.064(2) Uani 0.521(5) 1 d D U P B 1
H46A H 1.3737 0.3934 0.4333 0.077 Uiso 0.521(5) 1 calc R U P B 1
H46B H 1.2808 0.4017 0.3516 0.077 Uiso 0.521(5) 1 calc R U P B 1
C47 C 1.2933(6) 0.2711(5) 0.3537(4) 0.055(2) Uani 0.521(5) 1 d D U P B 1
H47A H 1.3692 0.2808 0.3330 0.083 Uiso 0.521(5) 1 calc R U P B 1
H47B H 1.3030 0.2328 0.3930 0.083 Uiso 0.521(5) 1 calc R U P B 1
H47C H 1.2103 0.2412 0.3114 0.083 Uiso 0.521(5) 1 calc R U P B 1
C45X C 1.1996(8) 0.3497(6) 0.3795(5) 0.059(2) Uani 0.479(5) 1 d D U P B 2
H45C H 1.2331 0.2971 0.3777 0.071 Uiso 0.479(5) 1 calc R U P B 2
H45D H 1.2291 0.3865 0.3425 0.071 Uiso 0.479(5) 1 calc R U P B 2
C46X C 1.2546(8) 0.4041(6) 0.4583(4) 0.066(2) Uani 0.479(5) 1 d D U P B 2
H46C H 1.2341 0.3658 0.4963 0.079 Uiso 0.479(5) 1 calc R U P B 2
H46D H 1.2139 0.4531 0.4619 0.079 Uiso 0.479(5) 1 calc R U P B 2
C47X C 1.4081(7) 0.4453(6) 0.4770(5) 0.083(3) Uani 0.479(5) 1 d D U P B 2
H47D H 1.4457 0.4818 0.5296 0.125 Uiso 0.479(5) 1 calc R U P B 2
H47E H 1.4478 0.3965 0.4737 0.125 Uiso 0.479(5) 1 calc R U P B 2
H47F H 1.4276 0.4835 0.4394 0.125 Uiso 0.479(5) 1 calc R U P B 2
C48 C 0.6909(4) -0.0482(2) 0.2519(2) 0.0519(9) Uani 1 1 d D . . . .
H48A H 0.6092 -0.0689 0.2676 0.062 Uiso 1 1 calc R U . . .
H48B H 0.7660 -0.0546 0.2929 0.062 Uiso 1 1 calc R U . . .
C49 C 0.6735(6) -0.1076(3) 0.1766(3) 0.0851(14) Uani 1 1 d D U . . .
H49A H 0.5968 -0.1028 0.1357 0.102 Uiso 0.840(7) 1 calc R U P C 1
H49B H 0.7543 -0.0864 0.1601 0.102 Uiso 0.840(7) 1 calc R U P C 1
H49C H 0.6410 -0.0803 0.1314 0.102 Uiso 0.160(7) 1 calc R U P C 2
H49D H 0.6100 -0.1684 0.1708 0.102 Uiso 0.160(7) 1 calc R U P C 2
C50 C 0.6505(8) -0.2042(3) 0.1853(3) 0.121(3) Uani 0.840(7) 1 d D U P C 1
H50A H 0.6396 -0.2412 0.1356 0.182 Uiso 0.840(7) 1 calc R U P C 1
H50B H 0.7272 -0.2091 0.2252 0.182 Uiso 0.840(7) 1 calc R U P C 1
H50C H 0.5697 -0.2255 0.2008 0.182 Uiso 0.840(7) 1 calc R U P C 1
C50X C 0.8179(19) -0.1127(19) 0.1840(15) 0.087(9) Uani 0.160(7) 1 d D U P C 2
H50D H 0.8162 -0.1505 0.1370 0.131 Uiso 0.160(7) 1 calc R U P C 2
H50E H 0.8790 -0.0518 0.1903 0.131 Uiso 0.160(7) 1 calc R U P C 2
H50F H 0.8483 -0.1391 0.2294 0.131 Uiso 0.160(7) 1 calc R U P C 2
C51 C 0.5907(3) 0.3355(2) 0.19831(19) 0.0448(8) Uani 1 1 d D . . . .
C52 C 0.5342(3) 0.3804(2) 0.2422(2) 0.0512(9) Uani 1 1 d D . . . .
F1 F 0.56347(19) 0.37902(14) 0.31985(12) 0.0623(6) Uani 1 1 d D . . . .
C53 C 0.4468(3) 0.4261(2) 0.2135(3) 0.0610(11) Uani 1 1 d D . . . .
F2 F 0.3950(2) 0.46891(15) 0.26060(16) 0.0800(7) Uani 1 1 d D . . . .
C54 C 0.4108(4) 0.4281(3) 0.1355(3) 0.0659(12) Uani 1 1 d D . . . .
F3 F 0.3242(2) 0.47199(16) 0.10584(18) 0.0910(8) Uani 1 1 d D . . . .
C55 C 0.4646(4) 0.3851(3) 0.0881(2) 0.0600(10) Uani 1 1 d D . . . .
F4 F 0.4289(2) 0.38637(16) 0.01096(14) 0.0793(7) Uani 1 1 d D . . . .
C56 C 0.5522(3) 0.3412(2) 0.1198(2) 0.0488(9) Uani 1 1 d D . . . .
F5 F 0.60192(19) 0.30033(14) 0.07046(11) 0.0569(5) Uani 1 1 d D . . . .
C57 C 1.014(2) 0.1130(16) 0.3745(7) 0.046(4) Uani 0.520(17) 1 d D U P D 1
C58 C 1.0741(16) 0.0567(11) 0.3475(7) 0.058(3) Uani 0.520(17) 1 d D U P D 1
F6 F 1.0537(14) 0.0367(9) 0.2691(7) 0.078(3) Uani 0.520(17) 1 d D U P D 1
C59 C 1.1468(11) 0.0097(8) 0.3920(8) 0.069(3) Uani 0.520(17) 1 d D U P D 1
F7 F 1.2009(10) -0.0454(6) 0.3607(9) 0.106(3) Uani 0.520(17) 1 d D U P D 1
C60 C 1.1692(10) 0.0289(8) 0.4718(8) 0.063(3) Uani 0.520(17) 1 d D U P D 1
F8 F 1.2477(7) -0.0109(6) 0.5181(8) 0.102(4) Uani 0.520(17) 1 d D U P D 1
C61 C 1.1160(10) 0.0880(8) 0.5033(6) 0.058(2) Uani 0.520(17) 1 d D U P D 1
F9 F 1.1400(9) 0.1045(6) 0.5812(4) 0.078(3) Uani 0.520(17) 1 d D U P D 1
C62 C 1.0398(14) 0.1270(10) 0.4545(6) 0.048(3) Uani 0.520(17) 1 d D U P D 1
F10 F 0.9885(11) 0.1842(8) 0.4887(6) 0.059(2) Uani 0.520(17) 1 d D U P D 1
C57X C 1.012(3) 0.1005(16) 0.3628(7) 0.042(3) Uani 0.480(17) 1 d D U P D 2
C58X C 1.0535(15) 0.0425(10) 0.3222(7) 0.045(3) Uani 0.480(17) 1 d D U P D 2
F6X F 1.0111(11) 0.0284(9) 0.2422(6) 0.061(2) Uani 0.480(17) 1 d D U P D 2
C59X C 1.1347(12) -0.0056(8) 0.3548(8) 0.062(3) Uani 0.480(17) 1 d D U P D 2
F7X F 1.1738(10) -0.0622(7) 0.3103(9) 0.103(3) Uani 0.480(17) 1 d D U P D 2
C60X C 1.1791(10) 0.0054(8) 0.4345(8) 0.062(3) Uani 0.480(17) 1 d D U P D 2
F8X F 1.2577(8) -0.0427(8) 0.4678(9) 0.107(4) Uani 0.480(17) 1 d D U P D 2
C61X C 1.1378(12) 0.0608(10) 0.4801(7) 0.059(3) Uani 0.480(17) 1 d D U P D 2
F9X F 1.1782(9) 0.0684(8) 0.5569(6) 0.086(3) Uani 0.480(17) 1 d D U P D 2
C62X C 1.0593(15) 0.1085(11) 0.4424(7) 0.047(3) Uani 0.480(17) 1 d D U P D 2
F10X F 1.0228(13) 0.1638(9) 0.4894(7) 0.065(2) Uani 0.480(17) 1 d D U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C57 1.948(13) . ?
Zn1 O4 1.964(2) . ?
Zn1 O2 1.968(2) . ?
Zn1 C57X 1.986(12) . ?
Zn1 O3 2.313(2) . ?
Zn1 O1 2.346(2) . ?
Zn1 Zn2 3.0010(7) . ?
Zn2 O4 1.931(2) . ?
Zn2 C51 1.944(3) . ?
Zn2 O2 1.956(2) . ?
O1 C1 1.400(4) . ?
O1 C45 1.496(7) . ?
O1 C45X 1.505(9) . ?
O2 C12 1.375(3) . ?
O3 C23 1.403(4) . ?
O3 C48 1.444(4) . ?
O4 C34 1.369(3) . ?
C1 C6 1.403(4) . ?
C1 C2 1.404(4) . ?
C2 C3 1.398(5) . ?
C2 C44 1.522(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.402(4) . ?
C4 C7 1.525(5) . ?
C5 C6 1.385(4) . ?
C6 C11 1.526(4) . ?
C7 C8 1.531(5) . ?
C7 C10 1.540(5) . ?
C7 C9 1.546(5) . ?
C11 C13 1.529(4) . ?
C12 C13 1.389(4) . ?
C12 C17 1.396(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.393(5) . ?
C15 C16 1.398(5) . ?
C15 C18 1.558(10) . ?
C15 C18X 1.578(14) . ?
C16 C17 1.392(4) . ?
C17 C22 1.512(4) . ?
C18 C20 1.498(11) . ?
C18 C21 1.543(10) . ?
C18 C19 1.544(12) . ?
C18X C20X 1.506(15) . ?
C18X C21X 1.533(12) . ?
C18X C19X 1.541(12) . ?
C22 C24 1.522(4) . ?
C23 C24 1.404(4) . ?
C23 C28 1.408(4) . ?
C24 C25 1.393(4) . ?
C25 C26 1.388(4) . ?
C26 C27 1.402(4) . ?
C26 C29 1.534(5) . ?
C27 C28 1.381(4) . ?
C28 C33 1.532(4) . ?
C29 C30 1.527(5) . ?
C29 C32 1.540(5) . ?
C29 C31 1.541(5) . ?
C33 C35 1.534(4) . ?
C34 C39 1.387(4) . ?
C34 C35 1.403(4) . ?
C35 C36 1.382(4) . ?
C36 C37 1.409(4) . ?
C37 C38 1.384(4) . ?
C37 C40 1.536(4) . ?
C38 C39 1.401(4) . ?
C39 C44 1.522(4) . ?
C40 C41 1.530(5) . ?
C40 C43 1.531(4) . ?
C40 C42 1.532(5) . ?
C45 C46 1.477(9) . ?
C46 C47 1.540(9) . ?
C45X C46X 1.466(10) . ?
C46X C47X 1.554(9) . ?
C48 C49 1.508(5) . ?
C49 C50 1.496(6) . ?
C49 C50X 1.573(15) . ?
C51 C52 1.375(4) . ?
C51 C56 1.394(4) . ?
C52 F1 1.364(4) . ?
C52 C53 1.373(5) . ?
C53 F2 1.358(4) . ?
C53 C54 1.372(6) . ?
C54 F3 1.349(4) . ?
C54 C55 1.380(5) . ?
C55 F4 1.354(4) . ?
C55 C56 1.368(5) . ?
C56 F5 1.355(4) . ?
C57 C58 1.355(11) . ?
C57 C62 1.387(10) . ?
C58 F6 1.370(9) . ?
C58 C59 1.389(10) . ?
C59 F7 1.331(10) . ?
C59 C60 1.389(11) . ?
C60 F8 1.360(8) . ?
C60 C61 1.371(11) . ?
C61 F9 1.352(9) . ?
C61 C62 1.361(10) . ?
C62 F10 1.358(10) . ?
C57X C58X 1.355(11) . ?
C57X C62X 1.379(11) . ?
C58X C59X 1.373(10) . ?
C58X F6X 1.378(10) . ?
C59X F7X 1.363(10) . ?
C59X C60X 1.376(11) . ?
C60X F8X 1.358(9) . ?
C60X C61X 1.379(12) . ?
C61X F9X 1.329(10) . ?
C61X C62X 1.382(10) . ?
C62X F10X 1.360(10) . ?

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
C57 Zn1 O4 129.5(5) . . ?
C57 Zn1 O2 151.2(5) . . ?
O4 Zn1 O2 79.16(8) . . ?
O4 Zn1 C57X 135.3(5) . . ?
O2 Zn1 C57X 145.5(5) . . ?
C57 Zn1 O3 100.5(8) . . ?
O4 Zn1 O3 84.95(8) . . ?
O2 Zn1 O3 83.60(8) . . ?
C57X Zn1 O3 95.6(8) . . ?
C57 Zn1 O1 95.1(8) . . ?
O4 Zn1 O1 85.16(8) . . ?
O2 Zn1 O1 82.70(8) . . ?
C57X Zn1 O1 99.9(8) . . ?
O3 Zn1 O1 164.39(7) . . ?
C57 Zn1 Zn2 168.4(4) . . ?
O4 Zn1 Zn2 39.21(6) . . ?
O2 Zn1 Zn2 39.95(6) . . ?
C57X Zn1 Zn2 174.2(6) . . ?
O3 Zn1 Zn2 82.53(6) . . ?
O1 Zn1 Zn2 82.17(6) . . ?
O4 Zn2 C51 140.42(12) . . ?
O4 Zn2 O2 80.26(8) . . ?
C51 Zn2 O2 139.32(11) . . ?
O4 Zn2 Zn1 39.99(6) . . ?
C51 Zn2 Zn1 179.38(10) . . ?
O2 Zn2 Zn1 40.26(6) . . ?
C1 O1 C45 115.1(4) . . ?
C1 O1 C45X 114.1(4) . . ?
C1 O1 Zn1 112.52(16) . . ?
C45 O1 Zn1 128.8(3) . . ?
C45X O1 Zn1 130.0(4) . . ?
C12 O2 Zn2 112.62(17) . . ?
C12 O2 Zn1 147.57(19) . . ?
Zn2 O2 Zn1 99.78(8) . . ?
C23 O3 C48 114.1(2) . . ?
C23 O3 Zn1 113.26(17) . . ?
C48 O3 Zn1 130.48(19) . . ?
C34 O4 Zn2 122.36(18) . . ?
C34 O4 Zn1 136.82(19) . . ?
Zn2 O4 Zn1 100.80(8) . . ?
O1 C1 C6 119.8(3) . . ?
O1 C1 C2 118.6(3) . . ?
C6 C1 C2 121.5(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C44 120.5(3) . . ?
C1 C2 C44 121.9(3) . . ?
C4 C3 C2 123.0(3) . . ?
C3 C4 C5 116.8(3) . . ?
C3 C4 C7 123.3(3) . . ?
C5 C4 C7 119.9(3) . . ?
C6 C5 C4 123.0(3) . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C11 120.4(3) . . ?
C1 C6 C11 122.0(3) . . ?
C4 C7 C8 112.8(3) . . ?
C4 C7 C10 110.4(3) . . ?
C8 C7 C10 108.2(3) . . ?
C4 C7 C9 107.9(3) . . ?
C8 C7 C9 107.8(3) . . ?
C10 C7 C9 109.6(3) . . ?
C6 C11 C13 115.0(2) . . ?
O2 C12 C13 119.3(3) . . ?
O2 C12 C17 118.9(3) . . ?
C13 C12 C17 121.8(3) . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C11 120.8(3) . . ?
C14 C13 C11 120.8(3) . . ?
C13 C14 C15 122.4(3) . . ?
C14 C15 C16 117.2(3) . . ?
C14 C15 C18 119.7(4) . . ?
C16 C15 C18 122.4(4) . . ?
C14 C15 C18X 122.3(5) . . ?
C16 C15 C18X 118.5(5) . . ?
C17 C16 C15 122.5(3) . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 C22 121.4(3) . . ?
C12 C17 C22 120.7(3) . . ?
C20 C18 C21 108.1(9) . . ?
C20 C18 C19 111.3(9) . . ?
C21 C18 C19 106.1(8) . . ?
C20 C18 C15 113.5(7) . . ?
C21 C18 C15 111.7(7) . . ?
C19 C18 C15 106.0(8) . . ?
C20X C18X C21X 112.0(12) . . ?
C20X C18X C19X 107.4(11) . . ?
C21X C18X C19X 109.8(11) . . ?
C20X C18X C15 111.3(10) . . ?
C21X C18X C15 102.3(9) . . ?
C19X C18X C15 114.1(8) . . ?
C17 C22 C24 117.6(3) . . ?
O3 C23 C24 118.7(3) . . ?
O3 C23 C28 119.3(3) . . ?
C24 C23 C28 121.7(3) . . ?
C25 C24 C23 117.4(3) . . ?
C25 C24 C22 121.0(3) . . ?
C23 C24 C22 121.6(3) . . ?
C26 C25 C24 122.7(3) . . ?
C25 C26 C27 117.3(3) . . ?
C25 C26 C29 122.8(3) . . ?
C27 C26 C29 119.9(3) . . ?
C28 C27 C26 122.8(3) . . ?
C27 C28 C23 117.4(3) . . ?
C27 C28 C33 120.6(3) . . ?
C23 C28 C33 122.0(3) . . ?
C30 C29 C26 112.6(3) . . ?
C30 C29 C32 109.2(3) . . ?
C26 C29 C32 111.0(3) . . ?
C30 C29 C31 108.7(3) . . ?
C26 C29 C31 107.4(3) . . ?
C32 C29 C31 107.7(3) . . ?
C28 C33 C35 116.7(3) . . ?
O4 C34 C39 119.2(3) . . ?
O4 C34 C35 119.4(2) . . ?
C39 C34 C35 121.4(3) . . ?
C36 C35 C34 118.2(3) . . ?
C36 C35 C33 120.8(3) . . ?
C34 C35 C33 120.5(3) . . ?
C35 C36 C37 122.5(3) . . ?
C38 C37 C36 117.2(3) . . ?
C38 C37 C40 123.0(3) . . ?
C36 C37 C40 119.6(3) . . ?
C37 C38 C39 122.2(3) . . ?
C34 C39 C38 118.5(3) . . ?
C34 C39 C44 121.3(3) . . ?
C38 C39 C44 119.7(3) . . ?
C41 C40 C43 107.8(3) . . ?
C41 C40 C42 109.9(3) . . ?
C43 C40 C42 108.0(3) . . ?
C41 C40 C37 110.2(3) . . ?
C43 C40 C37 112.6(3) . . ?
C42 C40 C37 108.3(3) . . ?
C2 C44 C39 119.0(3) . . ?
C46 C45 O1 108.2(6) . . ?
C45 C46 C47 110.7(7) . . ?
C46X C45X O1 110.2(8) . . ?
C45X C46X C47X 108.9(7) . . ?
O3 C48 C49 112.7(3) . . ?
C50 C49 C48 111.2(4) . . ?
C48 C49 C50X 103.7(10) . . ?
C52 C51 C56 113.5(3) . . ?
C52 C51 Zn2 122.3(3) . . ?
C56 C51 Zn2 124.2(2) . . ?
F1 C52 C53 116.4(3) . . ?
F1 C52 C51 118.9(3) . . ?
C53 C52 C51 124.7(4) . . ?
F2 C53 C54 119.4(4) . . ?
F2 C53 C52 121.3(4) . . ?
C54 C53 C52 119.2(4) . . ?
F3 C54 C53 120.3(4) . . ?
F3 C54 C55 120.6(4) . . ?
C53 C54 C55 119.1(3) . . ?
F4 C55 C56 121.3(4) . . ?
F4 C55 C54 119.4(3) . . ?
C56 C55 C54 119.3(4) . . ?
F5 C56 C55 116.6(3) . . ?
F5 C56 C51 119.3(3) . . ?
C55 C56 C51 124.1(3) . . ?
C58 C57 C62 114.0(10) . . ?
C58 C57 Zn1 125.6(8) . . ?
C62 C57 Zn1 120.4(8) . . ?
C57 C58 F6 119.0(9) . . ?
C57 C58 C59 125.5(9) . . ?
F6 C58 C59 115.2(9) . . ?
F7 C59 C58 121.7(10) . . ?
F7 C59 C60 121.6(9) . . ?
C58 C59 C60 116.5(8) . . ?
F8 C60 C61 120.8(9) . . ?
F8 C60 C59 118.4(9) . . ?
C61 C60 C59 120.8(8) . . ?
F9 C61 C62 122.6(9) . . ?
F9 C61 C60 118.9(7) . . ?
C62 C61 C60 118.5(8) . . ?
F10 C62 C61 116.0(8) . . ?
F10 C62 C57 119.5(8) . . ?
C61 C62 C57 124.5(9) . . ?
C58X C57X C62X 114.0(10) . . ?
C58X C57X Zn1 122.1(8) . . ?
C62X C57X Zn1 123.9(8) . . ?
C57X C58X C59X 124.9(10) . . ?
C57X C58X F6X 119.0(9) . . ?
C59X C58X F6X 116.1(9) . . ?
F7X C59X C58X 121.8(9) . . ?
F7X C59X C60X 119.7(8) . . ?
C58X C59X C60X 118.5(9) . . ?
F8X C60X C59X 119.4(9) . . ?
F8X C60X C61X 120.2(9) . . ?
C59X C60X C61X 120.3(8) . . ?
F9X C61X C60X 119.4(9) . . ?
F9X C61X C62X 123.4(10) . . ?
C60X C61X C62X 117.1(8) . . ?
F10X C62X C57X 119.5(9) . . ?
F10X C62X C61X 115.3(9) . . ?
C57X C62X C61X 125.1(9) . . ?

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
C45_a O1 C1 C6 108.8(4) . . . . ?
C45X O1 C1 C6 70.7(5) . . . . ?
Zn1 O1 C1 C6 -90.8(3) . . . . ?
C45 O1 C1 C2 -74.7(4) . . . . ?
C45X O1 C1 C2 -112.8(5) . . . . ?
Zn1 O1 C1 C2 85.8(3) . . . . ?
O1 C1 C2 C3 176.7(2) . . . . ?
C6 C1 C2 C3 -6.8(4) . . . . ?
O1 C1 C2 C44 -0.4(4) . . . . ?
C6 C1 C2 C44 176.1(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C44 C2 C3 C4 177.7(3) . . . . ?
C2 C3 C4 C5 4.6(4) . . . . ?
C2 C3 C4 C7 -172.4(3) . . . . ?
C3 C4 C5 C6 -3.8(4) . . . . ?
C7 C4 C5 C6 173.2(3) . . . . ?
C4 C5 C6 C1 -2.0(4) . . . . ?
C4 C5 C6 C11 177.2(3) . . . . ?
O1 C1 C6 C5 -176.0(2) . . . . ?
C2 C1 C6 C5 7.5(4) . . . . ?
O1 C1 C6 C11 4.7(4) . . . . ?
C2 C1 C6 C11 -171.7(3) . . . . ?
C3 C4 C7 C8 -14.3(5) . . . . ?
C5 C4 C7 C8 168.8(3) . . . . ?
C3 C4 C7 C10 -135.5(3) . . . . ?
C5 C4 C7 C10 47.6(4) . . . . ?
C3 C4 C7 C9 104.7(3) . . . . ?
C5 C4 C7 C9 -72.2(4) . . . . ?
C5 C6 C11 C13 -76.3(4) . . . . ?
C1 C6 C11 C13 102.9(3) . . . . ?
Zn2 O2 C12 C13 89.7(3) . . . . ?
Zn1 O2 C12 C13 -92.5(4) . . . . ?
Zn2 O2 C12 C17 -86.8(3) . . . . ?
Zn1 O2 C12 C17 90.9(4) . . . . ?
O2 C12 C13 C14 -173.3(3) . . . . ?
C17 C12 C13 C14 3.2(5) . . . . ?
O2 C12 C13 C11 10.3(4) . . . . ?
C17 C12 C13 C11 -173.3(3) . . . . ?
C6 C11 C13 C12 -60.0(4) . . . . ?
C6 C11 C13 C14 123.6(3) . . . . ?
C12 C13 C14 C15 -1.3(5) . . . . ?
C11 C13 C14 C15 175.1(3) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C13 C14 C15 C18 -171.5(5) . . . . ?
C13 C14 C15 C18X 162.6(6) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C18 C15 C16 C17 171.6(5) . . . . ?
C18X C15 C16 C17 -162.8(6) . . . . ?
C15 C16 C17 C12 0.5(5) . . . . ?
C15 C16 C17 C22 -176.5(3) . . . . ?
O2 C12 C17 C16 173.7(3) . . . . ?
C13 C12 C17 C16 -2.7(5) . . . . ?
O2 C12 C17 C22 -9.3(4) . . . . ?
C13 C12 C17 C22 174.3(3) . . . . ?
C14 C15 C18 C20 58.6(9) . . . . ?
C16 C15 C18 C20 -111.5(7) . . . . ?
C18X C15 C18 C20 162(2) . . . . ?
C14 C15 C18 C21 -178.9(6) . . . . ?
C16 C15 C18 C21 10.9(10) . . . . ?
C18X C15 C18 C21 -75.8(17) . . . . ?
C14 C15 C18 C19 -63.8(8) . . . . ?
C16 C15 C18 C19 126.1(7) . . . . ?
C18X C15 C18 C19 39.3(16) . . . . ?
C14 C15 C18X C20X 8.0(12) . . . . ?
C16 C15 C18X C20X 171.2(9) . . . . ?
C18 C15 C18X C20X -82(2) . . . . ?
C14 C15 C18X C21X 127.8(8) . . . . ?
C16 C15 C18X C21X -69.0(10) . . . . ?
C18 C15 C18X C21X 37.4(14) . . . . ?
C14 C15 C18X C19X -113.7(8) . . . . ?
C16 C15 C18X C19X 49.5(10) . . . . ?
C18 C15 C18X C19X 156(2) . . . . ?
C16 C17 C22 C24 -124.9(3) . . . . ?
C12 C17 C22 C24 58.2(4) . . . . ?
C48 O3 C23 C24 -105.3(3) . . . . ?
Zn1 O3 C23 C24 89.5(3) . . . . ?
C48 O3 C23 C28 79.7(3) . . . . ?
Zn1 O3 C23 C28 -85.5(3) . . . . ?
O3 C23 C24 C25 177.4(3) . . . . ?
C28 C23 C24 C25 -7.7(4) . . . . ?
O3 C23 C24 C22 -0.3(4) . . . . ?
C28 C23 C24 C22 174.5(3) . . . . ?
C17 C22 C24 C25 77.6(4) . . . . ?
C17 C22 C24 C23 -104.7(3) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C22 C24 C25 C26 178.4(3) . . . . ?
C24 C25 C26 C27 5.0(5) . . . . ?
C24 C25 C26 C29 -172.3(3) . . . . ?
C25 C26 C27 C28 -3.9(5) . . . . ?
C29 C26 C27 C28 173.6(3) . . . . ?
C26 C27 C28 C23 -2.8(4) . . . . ?
C26 C27 C28 C33 178.7(3) . . . . ?
O3 C23 C28 C27 -176.4(3) . . . . ?
C24 C23 C28 C27 8.8(4) . . . . ?
O3 C23 C28 C33 2.1(4) . . . . ?
C24 C23 C28 C33 -172.8(3) . . . . ?
C25 C26 C29 C30 -9.0(5) . . . . ?
C27 C26 C29 C30 173.8(3) . . . . ?
C25 C26 C29 C32 -131.8(4) . . . . ?
C27 C26 C29 C32 50.9(4) . . . . ?
C25 C26 C29 C31 110.7(4) . . . . ?
C27 C26 C29 C31 -66.6(4) . . . . ?
C27 C28 C33 C35 -78.4(4) . . . . ?
C23 C28 C33 C35 103.2(3) . . . . ?
Zn2 O4 C34 C39 -87.2(3) . . . . ?
Zn1 O4 C34 C39 90.6(3) . . . . ?
Zn2 O4 C34 C35 92.7(3) . . . . ?
Zn1 O4 C34 C35 -89.5(3) . . . . ?
O4 C34 C35 C36 179.1(3) . . . . ?
C39 C34 C35 C36 -1.1(5) . . . . ?
O4 C34 C35 C33 7.6(4) . . . . ?
C39 C34 C35 C33 -172.6(3) . . . . ?
C28 C33 C35 C36 135.7(3) . . . . ?
C28 C33 C35 C34 -53.0(4) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C33 C35 C36 C37 172.1(3) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C35 C36 C37 C40 -174.9(3) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C40 C37 C38 C39 174.2(3) . . . . ?
O4 C34 C39 C38 -179.6(3) . . . . ?
C35 C34 C39 C38 0.5(5) . . . . ?
O4 C34 C39 C44 -8.1(5) . . . . ?
C35 C34 C39 C44 172.1(3) . . . . ?
C37 C38 C39 C34 0.6(5) . . . . ?
C37 C38 C39 C44 -171.1(3) . . . . ?
C38 C37 C40 C41 124.9(4) . . . . ?
C36 C37 C40 C41 -60.0(4) . . . . ?
C38 C37 C40 C43 4.5(4) . . . . ?
C36 C37 C40 C43 179.6(3) . . . . ?
C38 C37 C40 C42 -114.9(4) . . . . ?
C36 C37 C40 C42 60.3(4) . . . . ?
C3 C2 C44 C39 80.0(4) . . . . ?
C1 C2 C44 C39 -103.0(4) . . . . ?
C34 C39 C44 C2 51.6(5) . . . . ?
C38 C39 C44 C2 -136.9(3) . . . . ?
C1 O1 C45 C46 -100.5(6) . . . . ?
C45X O1 C45 C46 -3.9(8) . . . . ?
Zn1 O1 C45 C46 102.9(6) . . . . ?
O1 C45 C46 C47 -68.0(8) . . . . ?
C1 O1 C45X C46X 76.8(7) . . . . ?
C45 O1 C45X C46X -22.9(7) . . . . ?
Zn1 O1 C45X C46X -125.8(6) . . . . ?
O1 C45X C46X C47X -173.7(6) . . . . ?
C23 O3 C48 C49 80.0(4) . . . . ?
Zn1 O3 C48 C49 -118.0(3) . . . . ?
O3 C48 C49 C50 178.7(5) . . . . ?
O3 C48 C49 C50X 92.8(12) . . . . ?
C56 C51 C52 F1 179.4(3) . . . . ?
Zn2 C51 C52 F1 -0.7(4) . . . . ?
C56 C51 C52 C53 0.8(5) . . . . ?
Zn2 C51 C52 C53 -179.3(3) . . . . ?
F1 C52 C53 F2 1.4(5) . . . . ?
C51 C52 C53 F2 180.0(3) . . . . ?
F1 C52 C53 C54 -178.4(3) . . . . ?
C51 C52 C53 C54 0.2(6) . . . . ?
F2 C53 C54 F3 -0.3(5) . . . . ?
C52 C53 C54 F3 179.5(3) . . . . ?
F2 C53 C54 C55 179.5(3) . . . . ?
C52 C53 C54 C55 -0.7(5) . . . . ?
F3 C54 C55 F4 -0.6(5) . . . . ?
C53 C54 C55 F4 179.6(3) . . . . ?
F3 C54 C55 C56 180.0(3) . . . . ?
C53 C54 C55 C56 0.2(5) . . . . ?
F4 C55 C56 F5 0.7(5) . . . . ?
C54 C55 C56 F5 -179.9(3) . . . . ?
F4 C55 C56 C51 -178.5(3) . . . . ?
C54 C55 C56 C51 0.9(6) . . . . ?
C52 C51 C56 F5 179.4(3) . . . . ?
Zn2 C51 C56 F5 -0.4(4) . . . . ?
C52 C51 C56 C55 -1.4(5) . . . . ?
Zn2 C51 C56 C55 178.8(3) . . . . ?
C62 C57 C58 F6 178.7(17) . . . . ?
Zn1 C57 C58 F6 0(3) . . . . ?
C62 C57 C58 C59 5(3) . . . . ?
Zn1 C57 C58 C59 -174.2(16) . . . . ?
C57 C58 C59 F7 179.1(17) . . . . ?
F6 C58 C59 F7 5(2) . . . . ?
C57 C58 C59 C60 -6(2) . . . . ?
F6 C58 C59 C60 179.9(11) . . . . ?
F7 C59 C60 F8 -0.6(16) . . . . ?
C58 C59 C60 F8 -175.6(12) . . . . ?
F7 C59 C60 C61 178.0(10) . . . . ?
C58 C59 C60 C61 3.0(18) . . . . ?
F8 C60 C61 F9 -1.7(15) . . . . ?
C59 C60 C61 F9 179.8(9) . . . . ?
F8 C60 C61 C62 179.1(11) . . . . ?
C59 C60 C61 C62 0.6(16) . . . . ?
F9 C61 C62 F10 0.1(17) . . . . ?
C60 C61 C62 F10 179.3(11) . . . . ?
F9 C61 C62 C57 178.9(17) . . . . ?
C60 C61 C62 C57 -2(2) . . . . ?
C58 C57 C62 F10 178.1(16) . . . . ?
Zn1 C57 C62 F10 -3(3) . . . . ?
C58 C57 C62 C61 -1(3) . . . . ?
Zn1 C57 C62 C61 178.4(14) . . . . ?
C62X C57X C58X C59X 0(3) . . . . ?
Zn1 C57X C58X C59X 177.9(15) . . . . ?
C62X C57X C58X F6X 179.3(16) . . . . ?
Zn1 C57X C58X F6X -3(3) . . . . ?
C57X C58X C59X F7X -179.2(18) . . . . ?
F6X C58X C59X F7X 1.7(19) . . . . ?
C57X C58X C59X C60X 0(2) . . . . ?
F6X C58X C59X C60X -179.5(11) . . . . ?
F7X C59X C60X F8X -2.3(16) . . . . ?
C58X C59X C60X F8X 178.9(12) . . . . ?
F7X C59X C60X C61X -178.5(11) . . . . ?
C58X C59X C60X C61X 2.7(18) . . . . ?
F8X C60X C61X F9X 1.7(17) . . . . ?
C59X C60X C61X F9X 177.9(11) . . . . ?
F8X C60X C61X C62X 179.3(12) . . . . ?
C59X C60X C61X C62X -4.6(18) . . . . ?
C58X C57X C62X F10X -179.0(17) . . . . ?
Zn1 C57X C62X F10X 3(3) . . . . ?
C58X C57X C62X C61X -2(3) . . . . ?
Zn1 C57X C62X C61X -180.0(16) . . . . ?
F9X C61X C62X F10X -1(2) . . . . ?
C60X C61X C62X F10X -178.7(11) . . . . ?
F9X C61X C62X C57X -178.0(17) . . . . ?
C60X C61X C62X C57X 5(2) . . . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.057

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1014114'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H72 O4 Zn2'
_chemical_formula_sum            'C52 H72 O4 Zn2'
_chemical_formula_weight         891.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.4407(9)
_cell_length_b                   13.4833(9)
_cell_length_c                   24.1096(17)
_cell_angle_alpha                90.508(5)
_cell_angle_beta                 100.609(6)
_cell_angle_gamma                113.943(7)
_cell_volume                     3617.2(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3716
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.036
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_process_details   'CrystalClear-SM Expert (Rigaku, 2012)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_radiation_monochromator  Mirrors
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            42558
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             16159
_reflns_number_gt                11427
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert (Rigaku, 2012)'
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku, 2012)'
_computing_data_reduction        'CrystalClear-SM Expert (Rigaku, 2012)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1993)'
_computing_publication_material  
;
 SHELXL-2013 (Sheldrick, 2013), WinGX (Farrugia, 2012)
 and enCIFer (Allen et al., 2004)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1201P)²+8.6466P] 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         16159
_refine_ls_number_parameters     808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2282
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
C1 C 0.5242(4) 0.5516(4) 0.24381(18) 0.0223(9) Uani 1 1 d . . . . .
C2 C 0.4118(4) 0.5544(4) 0.23800(18) 0.0228(10) Uani 1 1 d . . . . .
C3 C 0.3898(4) 0.6298(4) 0.20418(19) 0.0254(10) Uani 1 1 d . . . . .
H3 H 0.3126 0.6306 0.1987 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4762(4) 0.7045(4) 0.17792(18) 0.0240(10) Uani 1 1 d . . . . .
C5 C 0.5907(4) 0.7034(4) 0.18930(18) 0.0222(9) Uani 1 1 d . . . . .
H5 H 0.6527 0.7563 0.1740 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6176(4) 0.6288(4) 0.22177(19) 0.0235(10) Uani 1 1 d . . . . .
C7 C 0.7419(4) 0.6311(4) 0.23312(19) 0.0243(10) Uani 1 1 d . . . . .
H7A H 0.7678 0.6340 0.1965 0.029 Uiso 1 1 calc R U . . .
H7B H 0.7370 0.5617 0.2482 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8387(4) 0.7242(4) 0.27392(18) 0.0211(9) Uani 1 1 d . . . . .
C9 C 0.8238(4) 0.7452(4) 0.32897(18) 0.0201(9) Uani 1 1 d . . . . .
C10 C 0.9156(4) 0.8273(4) 0.36691(19) 0.0218(9) Uani 1 1 d . . . . .
C11 C 1.0247(4) 0.8845(4) 0.3512(2) 0.0240(10) Uani 1 1 d . . . . .
H11 H 1.0875 0.9399 0.3773 0.029 Uiso 1 1 calc R U . . .
C12 C 1.0454(4) 0.8633(4) 0.2983(2) 0.0243(10) Uani 1 1 d . . . . .
C13 C 0.9500(4) 0.7840(4) 0.26046(19) 0.0232(9) Uani 1 1 d . . . . .
H13 H 0.9613 0.7702 0.2238 0.028 Uiso 1 1 calc R U . . .
C14 C 0.9033(4) 0.8439(4) 0.42759(19) 0.0238(10) Uani 1 1 d . . . . .
H14A H 0.9755 0.9080 0.4468 0.029 Uiso 1 1 calc R U . . .
H14B H 0.9035 0.7797 0.4472 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7922(4) 0.8606(4) 0.43593(18) 0.0224(9) Uani 1 1 d . . . . .
C16 C 0.6938(4) 0.7768(4) 0.45131(17) 0.0218(9) Uani 1 1 d . . . . .
C17 C 0.5865(4) 0.7876(4) 0.45152(18) 0.0231(10) Uani 1 1 d . . . . .
C18 C 0.5853(4) 0.8897(4) 0.44293(19) 0.0253(10) Uani 1 1 d . . . . .
H18 H 0.5143 0.8992 0.4444 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6842(5) 0.9773(4) 0.4324(2) 0.0272(10) Uani 1 1 d . . . . .
C20 C 0.7861(4) 0.9597(4) 0.42831(19) 0.0253(10) Uani 1 1 d . . . . .
H20 H 0.8539 1.0185 0.4199 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4762(4) 0.6916(4) 0.46267(18) 0.0241(10) Uani 1 1 d . . . . .
H21A H 0.5029 0.6366 0.4795 0.029 Uiso 1 1 calc R U . . .
H21B H 0.4441 0.7179 0.4915 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3733(4) 0.6347(4) 0.41204(18) 0.0221(9) Uani 1 1 d . . . . .
C23 C 0.3930(4) 0.5916(4) 0.36371(18) 0.0186(8) Uani 1 1 d . . . . .
C24 C 0.2975(4) 0.5340(4) 0.31877(18) 0.0208(9) Uani 1 1 d . . . . .
C25 C 0.1819(4) 0.5188(4) 0.32335(18) 0.0216(9) Uani 1 1 d . . . . .
H25 H 0.1172 0.4816 0.2924 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1574(4) 0.5560(4) 0.37154(19) 0.0204(9) Uani 1 1 d . . . . .
C27 C 0.2554(4) 0.6149(4) 0.41501(18) 0.0219(9) Uani 1 1 d . . . . .
H27 H 0.2414 0.6428 0.4480 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3172(4) 0.4799(4) 0.2680(2) 0.0261(10) Uani 1 1 d . . . . .
H28A H 0.3399 0.4203 0.2810 0.031 Uiso 1 1 calc R U . . .
H28B H 0.2400 0.4465 0.2402 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4465(4) 0.7802(5) 0.1377(2) 0.0287(11) Uani 1 1 d . . . . .
C30 C 0.5547(5) 0.8882(5) 0.1388(3) 0.0403(13) Uani 1 1 d . . . . .
H30A H 0.5310 0.9353 0.1133 0.061 Uiso 1 1 calc R U . . .
H30B H 0.6186 0.8745 0.1264 0.061 Uiso 1 1 calc R U . . .
H30C H 0.5842 0.9242 0.1775 0.061 Uiso 1 1 calc R U . . .
C31 C 0.4064(5) 0.7216(6) 0.0774(2) 0.0389(14) Uani 1 1 d . . . . .
H31A H 0.3922 0.7703 0.0499 0.058 Uiso 1 1 calc R U . . .
H31B H 0.3321 0.6557 0.0751 0.058 Uiso 1 1 calc R U . . .
H31C H 0.4694 0.7015 0.0688 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3443(5) 0.8060(5) 0.1510(2) 0.0323(11) Uani 1 1 d . . . . .
H32A H 0.3324 0.8592 0.1260 0.048 Uiso 1 1 calc R U . . .
H32B H 0.3649 0.8364 0.1906 0.048 Uiso 1 1 calc R U . . .
H32C H 0.2701 0.7391 0.1450 0.048 Uiso 1 1 calc R U . . .
C33 C 1.1718(4) 0.9179(4) 0.2846(2) 0.0300(11) Uani 1 1 d . . . . .
C34 C 1.2381(6) 1.0350(5) 0.3112(3) 0.0505(18) Uani 1 1 d . . . . .
H34A H 1.1903 1.0761 0.2981 0.076 Uiso 1 1 calc R U . . .
H34B H 1.3161 1.0686 0.3000 0.076 Uiso 1 1 calc R U . . .
H34C H 1.2506 1.0358 0.3525 0.076 Uiso 1 1 calc R U . . .
C35 C 1.1655(5) 0.9198(5) 0.2206(3) 0.0406(14) Uani 1 1 d . . . . .
H35A H 1.1311 0.8450 0.2028 0.061 Uiso 1 1 calc R U . . .
H35B H 1.2465 0.9591 0.2133 0.061 Uiso 1 1 calc R U . . .
H35C H 1.1148 0.9567 0.2046 0.061 Uiso 1 1 calc R U . . .
C36 C 1.2427(6) 0.8519(6) 0.3077(3) 0.0520(17) Uani 1 1 d . . . . .
H36A H 1.2019 0.7774 0.2892 0.078 Uiso 1 1 calc R U . . .
H36B H 1.2475 0.8499 0.3487 0.078 Uiso 1 1 calc R U . . .
H36C H 1.3239 0.8861 0.3001 0.078 Uiso 1 1 calc R U . . .
C37 C 0.6855(5) 1.0921(4) 0.4267(2) 0.0327(12) Uani 1 1 d . . . . .
C38 C 0.5598(5) 1.0894(5) 0.4178(3) 0.0406(13) Uani 1 1 d . . . . .
H38A H 0.5078 1.0371 0.3853 0.061 Uiso 1 1 calc R U . . .
H38B H 0.5639 1.1621 0.4103 0.061 Uiso 1 1 calc R U . . .
H38C H 0.5269 1.0672 0.4518 0.061 Uiso 1 1 calc R U . . .
C39 C 0.7423(6) 1.1458(5) 0.3763(3) 0.0460(15) Uani 1 1 d . . . . .
H39A H 0.8254 1.1533 0.3824 0.069 Uiso 1 1 calc R U . . .
H39B H 0.7413 1.2180 0.3739 0.069 Uiso 1 1 calc R U . . .
H39C H 0.6959 1.1000 0.3410 0.069 Uiso 1 1 calc R U . . .
C40 C 0.7618(7) 1.1660(5) 0.4812(3) 0.0494(17) Uani 1 1 d . . . . .
H40A H 0.8433 1.1693 0.4874 0.074 Uiso 1 1 calc R U . . .
H40B H 0.7255 1.1364 0.5135 0.074 Uiso 1 1 calc R U . . .
H40C H 0.7653 1.2395 0.4773 0.074 Uiso 1 1 calc R U . . .
C41 C 0.0283(4) 0.5275(4) 0.37889(19) 0.0232(9) Uani 1 1 d . . . . .
C42 C 0.0169(6) 0.6249(6) 0.4039(4) 0.060(2) Uani 1 1 d . . . . .
H42A H 0.0648 0.6459 0.4426 0.090 Uiso 1 1 calc R U . . .
H42B H -0.0676 0.6063 0.4046 0.090 Uiso 1 1 calc R U . . .
H42C H 0.0460 0.6859 0.3808 0.090 Uiso 1 1 calc R U . . .
C43 C -0.0628(6) 0.4860(9) 0.3239(3) 0.075(3) Uani 1 1 d . . . . .
H43A H -0.0654 0.4168 0.3094 0.113 Uiso 1 1 calc R U . . .
H43B H -0.0400 0.5395 0.2961 0.113 Uiso 1 1 calc R U . . .
H43C H -0.1423 0.4748 0.3304 0.113 Uiso 1 1 calc R U . . .
C44 C -0.0033(6) 0.4383(7) 0.4191(4) 0.063(2) Uani 1 1 d . . . . .
H44A H -0.0095 0.3706 0.4006 0.094 Uiso 1 1 calc R U . . .
H44B H -0.0803 0.4265 0.4289 0.094 Uiso 1 1 calc R U . . .
H44C H 0.0596 0.4604 0.4536 0.094 Uiso 1 1 calc R U . . .
C45 C 0.7618(7) 0.6772(6) 0.5188(2) 0.0492(16) Uani 1 1 d . . . . .
H45A H 0.8427 0.7379 0.5247 0.059 Uiso 1 1 calc R U . . .
H45B H 0.7730 0.6086 0.5210 0.059 Uiso 1 1 calc R U . . .
C46 C 0.7045(8) 0.6879(10) 0.5668(3) 0.081(3) Uani 1 1 d . . . . .
H46A H 0.6377 0.6173 0.5694 0.098 Uiso 1 1 calc R U . . .
H46B H 0.6709 0.7427 0.5594 0.098 Uiso 1 1 calc R U . . .
C47 C 0.7953(11) 0.7221(8) 0.6225(3) 0.082(3) Uani 1 1 d . . . . .
H47A H 0.7568 0.7315 0.6529 0.124 Uiso 1 1 calc R U . . .
H47B H 0.8625 0.7912 0.6197 0.124 Uiso 1 1 calc R U . . .
H47C H 0.8253 0.6659 0.6309 0.124 Uiso 1 1 calc R U . . .
C48 C 0.5173(6) 0.3738(5) 0.2392(2) 0.0374(13) Uani 1 1 d . . . . .
H48A H 0.5663 0.3910 0.2097 0.045 Uiso 1 1 calc R U . . .
H48B H 0.4315 0.3441 0.2200 0.045 Uiso 1 1 calc R U . . .
C49 C 0.5404(6) 0.2907(5) 0.2741(3) 0.0416(14) Uani 1 1 d . . . . .
H49A H 0.4884 0.2716 0.3024 0.050 Uiso 1 1 calc R U . . .
H49B H 0.6251 0.3226 0.2949 0.050 Uiso 1 1 calc R U . . .
C50 C 0.5165(6) 0.1878(5) 0.2383(3) 0.0446(14) Uani 1 1 d . . . . .
H50A H 0.5285 0.1344 0.2630 0.067 Uiso 1 1 calc R U . . .
H50B H 0.5721 0.2054 0.2122 0.067 Uiso 1 1 calc R U . . .
H50C H 0.4336 0.1574 0.2166 0.067 Uiso 1 1 calc R U . . .
C51 C 0.5704(5) 0.8691(4) 0.2978(2) 0.0284(10) Uani 1 1 d . . . . .
H51A H 0.5425 0.9016 0.3254 0.043 Uiso 1 1 calc R U . . .
H51B H 0.5101 0.8452 0.2623 0.043 Uiso 1 1 calc R U . . .
H51C H 0.6464 0.9233 0.2906 0.043 Uiso 1 1 calc R U . . .
C52 C 0.6537(5) 0.4289(5) 0.4134(2) 0.0315(11) Uani 1 1 d . . . . .
H52A H 0.7024 0.4069 0.3927 0.047 Uiso 1 1 calc R U . . .
H52B H 0.5750 0.3681 0.4107 0.047 Uiso 1 1 calc R U . . .
H52C H 0.6945 0.4494 0.4533 0.047 Uiso 1 1 calc R U . . .
C53 C -0.0039(4) -0.1762(4) 0.04012(19) 0.0214(9) Uani 1 1 d . . . . .
C54 C 0.0759(4) -0.2193(4) 0.02845(18) 0.0188(8) Uani 1 1 d . . . . .
C55 C 0.0691(4) -0.3165(4) 0.05035(17) 0.0176(8) Uani 1 1 d . . . . .
H55 H 0.1221 -0.3465 0.0420 0.021 Uiso 1 1 calc R U . . .
C56 C -0.0128(4) -0.3713(3) 0.08406(18) 0.0190(9) Uani 1 1 d . . . . .
C57 C -0.0903(4) -0.3254(4) 0.09441(18) 0.0192(9) Uani 1 1 d . . . . .
H57 H -0.1460 -0.3608 0.1177 0.023 Uiso 1 1 calc R U . . .
C58 C -0.0901(4) -0.2306(4) 0.07249(17) 0.0184(8) Uani 1 1 d . . . . .
C59 C -0.0212(4) -0.4772(4) 0.10941(19) 0.0227(9) Uani 1 1 d . . . . .
C60 C -0.1490(5) -0.5665(4) 0.0883(3) 0.0326(11) Uani 1 1 d . . . . .
H60A H -0.1535 -0.6357 0.1025 0.049 Uiso 1 1 calc R U . . .
H60B H -0.1679 -0.5747 0.0468 0.049 Uiso 1 1 calc R U . . .
H60C H -0.2070 -0.5459 0.1023 0.049 Uiso 1 1 calc R U . . .
C61 C 0.0672(4) -0.5183(4) 0.0922(2) 0.0243(9) Uani 1 1 d . . . . .
H61A H 0.0611 -0.5841 0.1109 0.037 Uiso 1 1 calc R U . . .
H61B H 0.1493 -0.4618 0.1037 0.037 Uiso 1 1 calc R U . . .
H61C H 0.0479 -0.5354 0.0510 0.037 Uiso 1 1 calc R U . . .
C62 C 0.0046(5) -0.4589(5) 0.1744(2) 0.0314(11) Uani 1 1 d . . . . .
H62A H -0.0047 -0.5276 0.1906 0.047 Uiso 1 1 calc R U . . .
H62B H -0.0519 -0.4333 0.1860 0.047 Uiso 1 1 calc R U . . .
H62C H 0.0870 -0.4042 0.1881 0.047 Uiso 1 1 calc R U . . .
C63 C 0.1905(4) 0.1977(4) -0.0787(2) 0.0272(10) Uani 1 1 d . . . . .
H63A H 0.2546 0.2296 -0.0443 0.033 Uiso 1 1 calc R U . . .
H63B H 0.2242 0.2338 -0.1110 0.033 Uiso 1 1 calc R U . . .
C64 C 0.1668(4) 0.0783(4) -0.0876(2) 0.0250(10) Uani 1 1 d . . . . .
C65 C 0.1290(4) 0.0258(4) -0.1425(2) 0.0230(9) Uani 1 1 d . . . . .
H65 H 0.1153 0.0653 -0.1734 0.028 Uiso 1 1 calc R U . . .
C66 C 0.1103(4) -0.0832(4) -0.1537(2) 0.0226(9) Uani 1 1 d . . . . .
C67 C 0.0863(5) -0.1359(4) -0.2135(2) 0.0291(10) Uani 1 1 d . . . . .
C68 C 0.0884(6) -0.0564(5) -0.2584(2) 0.0360(12) Uani 1 1 d . . . . .
H68A H 0.0721 -0.0937 -0.2961 0.054 Uiso 1 1 calc R U . . .
H68B H 0.1675 0.0052 -0.2515 0.054 Uiso 1 1 calc R U . . .
H68C H 0.0267 -0.0295 -0.2565 0.054 Uiso 1 1 calc R U . . .
C69 C 0.1837(6) -0.1750(5) -0.2183(2) 0.0375(13) Uani 1 1 d . . . . .
H69A H 0.1843 -0.2270 -0.1902 0.056 Uiso 1 1 calc R U . . .
H69B H 0.2622 -0.1125 -0.2112 0.056 Uiso 1 1 calc R U . . .
H69C H 0.1673 -0.2106 -0.2564 0.056 Uiso 1 1 calc R U . . .
C70 C -0.0357(5) -0.2345(5) -0.2268(3) 0.0376(13) Uani 1 1 d . . . . .
H70A H -0.0360 -0.2883 -0.1997 0.056 Uiso 1 1 calc R U . . .
H70B H -0.0496 -0.2674 -0.2653 0.056 Uiso 1 1 calc R U . . .
H70C H -0.0994 -0.2109 -0.2239 0.056 Uiso 1 1 calc R U . . .
C71 C 0.1774(5) -0.1582(4) -0.0023(2) 0.0289(11) Uani 1 1 d . . . . .
H71A H 0.2463 -0.1082 0.0267 0.035 Uiso 1 1 calc R U . . .
H71B H 0.2024 -0.2127 -0.0169 0.035 Uiso 1 1 calc R U . . .
C72 C 0.1606(4) -0.0918(4) -0.0511(2) 0.0257(10) Uani 1 1 d . . . . .
C73 C 0.1231(4) -0.1401(4) -0.1069(2) 0.0257(10) Uani 1 1 d . . . . .
H73 H 0.1056 -0.2153 -0.1131 0.031 Uiso 1 1 calc R U . . .
C74 C 0.1886(4) 0.0180(4) -0.0444(2) 0.0256(10) Uani 1 1 d . . . . .
C75 C 0.3630(5) 0.1410(5) 0.0244(2) 0.0398(14) Uani 1 1 d . . . . .
H75A H 0.3731 0.2113 0.0425 0.048 Uiso 1 1 calc R U . . .
H75B H 0.3911 0.1558 -0.0117 0.048 Uiso 1 1 calc R U . . .
C76 C 0.4401(6) 0.1011(7) 0.0610(3) 0.0531(17) Uani 1 1 d . . . . .
H76A H 0.4396 0.0367 0.0407 0.064 Uiso 1 1 calc R U . . .
H76B H 0.4062 0.0769 0.0950 0.064 Uiso 1 1 calc R U . . .
C77 C 0.5679(6) 0.1833(6) 0.0795(3) 0.0517(17) Uani 1 1 d . . . . .
H77A H 0.6146 0.1498 0.1031 0.078 Uiso 1 1 calc R U . . .
H77B H 0.5700 0.2458 0.1015 0.078 Uiso 1 1 calc R U . . .
H77C H 0.6026 0.2078 0.0461 0.078 Uiso 1 1 calc R U . . .
C78 C 0.1844(6) 0.1627(5) 0.1232(3) 0.0412(13) Uani 1 1 d . . . . .
H78A H 0.1804 0.2336 0.1201 0.062 Uiso 1 1 calc R U . . .
H78B H 0.2683 0.1727 0.1291 0.062 Uiso 1 1 calc R U . . .
H78C H 0.1501 0.1292 0.1554 0.062 Uiso 1 1 calc R U . . .
O1 O 0.5067(3) 0.6086(3) 0.36015(12) 0.0202(6) Uani 1 1 d . . . . .
O2 O 0.7170(3) 0.6855(3) 0.34340(12) 0.0198(6) Uani 1 1 d . . . . .
O3 O 0.5472(3) 0.4722(3) 0.27494(14) 0.0264(7) Uani 1 1 d . . . . .
O4 O 0.6983(3) 0.6769(3) 0.46243(13) 0.0253(7) Uani 1 1 d . . . . .
O5 O -0.0004(3) -0.0830(3) 0.01926(16) 0.0299(8) Uani 1 1 d . . . . .
O6 O 0.2375(3) 0.0704(3) 0.01170(14) 0.0289(8) Uani 1 1 d . . . . .
Zn1 Zn 0.59456(5) 0.74466(4) 0.32759(2) 0.02096(14) Uani 1 1 d . . . . .
Zn2 Zn 0.63247(5) 0.55349(5) 0.38065(2) 0.02524(15) Uani 1 1 d . . . . .
Zn3 Zn 0.09362(6) 0.06870(5) 0.05407(3) 0.03152(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.395(6) . ?
C1 C6 1.403(7) . ?
C1 O3 1.406(6) . ?
C2 C3 1.390(8) . ?
C2 C28 1.511(6) . ?
C3 C4 1.398(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(7) . ?
C4 C29 1.521(7) . ?
C5 C6 1.388(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.508(6) . ?
C7 C8 1.519(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.391(7) . ?
C8 C9 1.415(6) . ?
C9 O2 1.357(5) . ?
C9 C10 1.392(6) . ?
C10 C11 1.388(7) . ?
C10 C14 1.523(6) . ?
C11 C12 1.395(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(7) . ?
C12 C33 1.543(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.535(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.380(7) . ?
C15 C16 1.402(7) . ?
C16 O4 1.397(6) . ?
C16 C17 1.402(6) . ?
C17 C18 1.400(7) . ?
C17 C21 1.526(7) . ?
C18 C19 1.383(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(7) . ?
C19 C37 1.550(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.526(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.397(6) . ?
C22 C23 1.401(6) . ?
C23 O1 1.357(5) . ?
C23 C24 1.397(6) . ?
C24 C25 1.393(6) . ?
C24 C28 1.527(6) . ?
C25 C26 1.392(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(6) . ?
C26 C41 1.537(6) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.526(8) . ?
C29 C32 1.534(7) . ?
C29 C31 1.543(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.521(8) . ?
C33 C36 1.532(9) . ?
C33 C35 1.532(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.523(8) . ?
C37 C40 1.539(7) . ?
C37 C39 1.554(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.508(8) . ?
C41 C42 1.510(7) . ?
C41 C44 1.522(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O4 1.441(6) . ?
C45 C46 1.501(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.516(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O3 1.450(6) . ?
C48 C49 1.495(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.519(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 Zn1 1.942(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 Zn2 1.955(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 O5 1.344(6) . ?
C53 C54 1.404(6) . ?
C53 C58 1.406(6) . ?
C54 C55 1.393(6) . ?
C54 C71 1.529(6) . ?
C55 C56 1.396(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(6) . ?
C56 C59 1.530(6) . ?
C57 C58 1.386(6) . ?
C57 H57 0.9500 . ?
C58 C63 1.515(6) 2 ?
C59 C61 1.533(6) . ?
C59 C62 1.537(6) . ?
C59 C60 1.541(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C58 1.515(6) 2 ?
C63 C64 1.520(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C74 1.383(7) . ?
C64 C65 1.398(7) . ?
C65 C66 1.407(7) . ?
C65 H65 0.9500 . ?
C66 C73 1.392(7) . ?
C66 C67 1.525(7) . ?
C67 C69 1.526(7) . ?
C67 C68 1.526(8) . ?
C67 C70 1.533(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.518(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C74 1.377(7) . ?
C72 C73 1.399(7) . ?
C73 H73 0.9500 . ?
C74 O6 1.425(6) . ?
C75 O6 1.432(6) . ?
C75 C76 1.450(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.502(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 Zn3 1.941(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O1 Zn1 1.972(3) . ?
O1 Zn2 1.978(3) . ?
O2 Zn1 1.970(3) . ?
O2 Zn2 1.984(3) . ?
O4 Zn2 2.360(3) . ?
O5 Zn3 1.981(4) . ?
O5 Zn3 1.985(4) 2 ?
O6 Zn3 2.211(3) . ?
Zn1 Zn2 3.0538(8) . ?
Zn3 O5 1.985(4) 2 ?
Zn3 Zn3 3.1355(14) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.2(5) . . ?
C2 C1 O3 119.2(4) . . ?
C6 C1 O3 118.5(4) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C28 120.6(4) . . ?
C1 C2 C28 121.7(5) . . ?
C2 C3 C4 123.0(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 116.4(5) . . ?
C3 C4 C29 121.6(4) . . ?
C5 C4 C29 121.9(4) . . ?
C6 C5 C4 123.2(4) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C1 117.1(4) . . ?
C5 C6 C7 121.4(4) . . ?
C1 C6 C7 121.5(5) . . ?
C6 C7 C8 116.5(4) . . ?
C6 C7 H7A 108.2 . . ?
C8 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C13 C8 C9 117.7(4) . . ?
C13 C8 C7 120.7(4) . . ?
C9 C8 C7 121.3(4) . . ?
O2 C9 C10 120.7(4) . . ?
O2 C9 C8 118.5(4) . . ?
C10 C9 C8 120.7(4) . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 C14 119.8(4) . . ?
C9 C10 C14 120.6(4) . . ?
C10 C11 C12 122.2(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 117.2(4) . . ?
C13 C12 C33 121.5(4) . . ?
C11 C12 C33 121.1(4) . . ?
C8 C13 C12 123.0(4) . . ?
C8 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C10 C14 C15 117.3(4) . . ?
C10 C14 H14A 108.0 . . ?
C15 C14 H14A 108.0 . . ?
C10 C14 H14B 108.0 . . ?
C15 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
C20 C15 C16 117.7(4) . . ?
C20 C15 C14 120.6(4) . . ?
C16 C15 C14 121.7(4) . . ?
O4 C16 C15 119.8(4) . . ?
O4 C16 C17 118.6(4) . . ?
C15 C16 C17 121.4(5) . . ?
C18 C17 C16 117.8(4) . . ?
C18 C17 C21 121.5(4) . . ?
C16 C17 C21 120.7(5) . . ?
C19 C18 C17 122.2(4) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 117.6(5) . . ?
C18 C19 C37 122.1(4) . . ?
C20 C19 C37 120.3(5) . . ?
C15 C20 C19 122.7(5) . . ?
C15 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C22 C21 C17 117.2(4) . . ?
C22 C21 H21A 108.0 . . ?
C17 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
C17 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C27 C22 C23 118.3(4) . . ?
C27 C22 C21 120.6(4) . . ?
C23 C22 C21 120.8(4) . . ?
O1 C23 C24 119.9(4) . . ?
O1 C23 C22 119.4(4) . . ?
C24 C23 C22 120.7(4) . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 C28 120.3(4) . . ?
C23 C24 C28 120.8(4) . . ?
C26 C25 C24 122.7(4) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 116.9(4) . . ?
C25 C26 C41 122.1(4) . . ?
C27 C26 C41 120.8(4) . . ?
C26 C27 C22 122.7(4) . . ?
C26 C27 H27 118.7 . . ?
C22 C27 H27 118.7 . . ?
C2 C28 C24 115.5(4) . . ?
C2 C28 H28A 108.4 . . ?
C24 C28 H28A 108.4 . . ?
C2 C28 H28B 108.4 . . ?
C24 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C4 C29 C30 112.2(4) . . ?
C4 C29 C32 112.4(4) . . ?
C30 C29 C32 107.7(5) . . ?
C4 C29 C31 107.2(4) . . ?
C30 C29 C31 108.7(5) . . ?
C32 C29 C31 108.5(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C36 109.6(6) . . ?
C34 C33 C35 107.7(5) . . ?
C36 C33 C35 108.5(5) . . ?
C34 C33 C12 111.5(4) . . ?
C36 C33 C12 108.1(5) . . ?
C35 C33 C12 111.5(4) . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C40 108.4(5) . . ?
C38 C37 C19 112.3(5) . . ?
C40 C37 C19 109.0(5) . . ?
C38 C37 C39 107.7(5) . . ?
C40 C37 C39 107.6(5) . . ?
C19 C37 C39 111.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 107.7(6) . . ?
C43 C41 C44 108.1(6) . . ?
C42 C41 C44 108.6(6) . . ?
C43 C41 C26 112.9(4) . . ?
C42 C41 C26 111.4(4) . . ?
C44 C41 C26 108.0(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 C45 C46 116.8(6) . . ?
O4 C45 H45A 108.1 . . ?
C46 C45 H45A 108.1 . . ?
O4 C45 H45B 108.1 . . ?
C46 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46 C47 110.9(8) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O3 C48 C49 110.1(5) . . ?
O3 C48 H48A 109.6 . . ?
C49 C48 H48A 109.6 . . ?
O3 C48 H48B 109.6 . . ?
C49 C48 H48B 109.6 . . ?
H48A C48 H48B 108.2 . . ?
C48 C49 C50 112.4(5) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Zn1 C51 H51A 109.5 . . ?
Zn1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Zn1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Zn2 C52 H52A 109.5 . . ?
Zn2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Zn2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C53 C54 120.1(4) . . ?
O5 C53 C58 119.1(4) . . ?
C54 C53 C58 120.8(4) . . ?
C55 C54 C53 118.6(4) . . ?
C55 C54 C71 118.8(4) . . ?
C53 C54 C71 122.3(4) . . ?
C54 C55 C56 122.3(4) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C57 C56 C55 117.0(4) . . ?
C57 C56 C59 119.4(4) . . ?
C55 C56 C59 123.6(4) . . ?
C58 C57 C56 123.3(4) . . ?
C58 C57 H57 118.3 . . ?
C56 C57 H57 118.3 . . ?
C57 C58 C53 117.9(4) . . ?
C57 C58 C63 118.8(4) . 2 ?
C53 C58 C63 122.9(4) . 2 ?
C56 C59 C61 112.6(4) . . ?
C56 C59 C62 109.4(4) . . ?
C61 C59 C62 108.7(4) . . ?
C56 C59 C60 109.1(4) . . ?
C61 C59 C60 107.7(4) . . ?
C62 C59 C60 109.3(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C63 C64 120.8(4) 2 . ?
C58 C63 H63A 107.1 2 . ?
C64 C63 H63A 107.1 . . ?
C58 C63 H63B 107.1 2 . ?
C64 C63 H63B 107.1 . . ?
H63A C63 H63B 106.8 . . ?
C74 C64 C65 116.2(4) . . ?
C74 C64 C63 123.7(5) . . ?
C65 C64 C63 120.0(5) . . ?
C64 C65 C66 122.7(5) . . ?
C64 C65 H65 118.7 . . ?
C66 C65 H65 118.7 . . ?
C73 C66 C65 116.6(4) . . ?
C73 C66 C67 120.5(4) . . ?
C65 C66 C67 122.8(4) . . ?
C66 C67 C69 109.3(4) . . ?
C66 C67 C68 112.3(4) . . ?
C69 C67 C68 107.4(5) . . ?
C66 C67 C70 110.6(4) . . ?
C69 C67 C70 108.3(5) . . ?
C68 C67 C70 108.8(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C54 121.6(4) . . ?
C72 C71 H71A 106.9 . . ?
C54 C71 H71A 106.9 . . ?
C72 C71 H71B 106.9 . . ?
C54 C71 H71B 106.9 . . ?
H71A C71 H71B 106.7 . . ?
C74 C72 C73 116.3(5) . . ?
C74 C72 C71 123.6(5) . . ?
C73 C72 C71 119.9(5) . . ?
C66 C73 C72 123.0(5) . . ?
C66 C73 H73 118.5 . . ?
C72 C73 H73 118.5 . . ?
C72 C74 C64 124.5(5) . . ?
C72 C74 O6 116.9(4) . . ?
C64 C74 O6 118.6(4) . . ?
O6 C75 C76 116.1(6) . . ?
O6 C75 H75A 108.3 . . ?
C76 C75 H75A 108.3 . . ?
O6 C75 H75B 108.3 . . ?
C76 C75 H75B 108.3 . . ?
H75A C75 H75B 107.4 . . ?
C75 C76 C77 114.3(6) . . ?
C75 C76 H76A 108.7 . . ?
C77 C76 H76A 108.7 . . ?
C75 C76 H76B 108.7 . . ?
C77 C76 H76B 108.7 . . ?
H76A C76 H76B 107.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Zn3 C78 H78A 109.5 . . ?
Zn3 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
Zn3 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C23 O1 Zn1 114.4(3) . . ?
C23 O1 Zn2 144.1(3) . . ?
Zn1 O1 Zn2 101.26(14) . . ?
C9 O2 Zn1 116.3(3) . . ?
C9 O2 Zn2 142.5(3) . . ?
Zn1 O2 Zn2 101.12(13) . . ?
C1 O3 C48 111.8(4) . . ?
C16 O4 C45 113.4(4) . . ?
C16 O4 Zn2 113.2(2) . . ?
C45 O4 Zn2 132.3(4) . . ?
C53 O5 Zn3 128.8(3) . . ?
C53 O5 Zn3 126.7(3) . 2 ?
Zn3 O5 Zn3 104.49(16) . 2 ?
C74 O6 C75 116.7(4) . . ?
C74 O6 Zn3 110.9(3) . . ?
C75 O6 Zn3 129.1(3) . . ?
C51 Zn1 O2 141.45(19) . . ?
C51 Zn1 O1 139.59(19) . . ?
O2 Zn1 O1 78.95(13) . . ?
C51 Zn1 Zn2 176.98(14) . . ?
O2 Zn1 Zn2 39.61(9) . . ?
O1 Zn1 Zn2 39.44(9) . . ?
C52 Zn2 O1 139.96(19) . . ?
C52 Zn2 O2 141.36(19) . . ?
O1 Zn2 O2 78.47(13) . . ?
C52 Zn2 O4 100.45(18) . . ?
O1 Zn2 O4 84.75(12) . . ?
O2 Zn2 O4 84.04(12) . . ?
C52 Zn2 Zn1 178.77(18) . . ?
O1 Zn2 Zn1 39.30(9) . . ?
O2 Zn2 Zn1 39.27(9) . . ?
O4 Zn2 Zn1 80.58(9) . . ?
C78 Zn3 O5 146.3(2) . . ?
C78 Zn3 O5 135.8(2) . 2 ?
O5 Zn3 O5 75.51(16) . 2 ?
C78 Zn3 O6 102.3(2) . . ?
O5 Zn3 O6 86.70(13) . . ?
O5 Zn3 O6 90.36(14) 2 . ?
C78 Zn3 Zn3 168.47(18) . 2 ?
O5 Zn3 Zn3 37.80(11) . 2 ?
O5 Zn3 Zn3 37.71(11) 2 2 ?
O6 Zn3 Zn3 88.14(9) . 2 ?

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
C6 C1 C2 C3 6.7(6) . . . . ?
O3 C1 C2 C3 -176.3(4) . . . . ?
C6 C1 C2 C28 -172.2(4) . . . . ?
O3 C1 C2 C28 4.8(6) . . . . ?
C1 C2 C3 C4 -2.5(6) . . . . ?
C28 C2 C3 C4 176.5(4) . . . . ?
C2 C3 C4 C5 -2.7(6) . . . . ?
C2 C3 C4 C29 175.4(4) . . . . ?
C3 C4 C5 C6 3.9(6) . . . . ?
C29 C4 C5 C6 -174.1(4) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C4 C5 C6 C7 -179.7(4) . . . . ?
C2 C1 C6 C5 -5.5(6) . . . . ?
O3 C1 C6 C5 177.5(4) . . . . ?
C2 C1 C6 C7 174.1(4) . . . . ?
O3 C1 C6 C7 -2.9(6) . . . . ?
C5 C6 C7 C8 72.2(6) . . . . ?
C1 C6 C7 C8 -107.5(5) . . . . ?
C6 C7 C8 C13 -132.8(5) . . . . ?
C6 C7 C8 C9 54.2(6) . . . . ?
C13 C8 C9 O2 -178.2(4) . . . . ?
C7 C8 C9 O2 -5.0(7) . . . . ?
C13 C8 C9 C10 3.6(7) . . . . ?
C7 C8 C9 C10 176.8(4) . . . . ?
O2 C9 C10 C11 178.2(4) . . . . ?
C8 C9 C10 C11 -3.7(7) . . . . ?
O2 C9 C10 C14 6.7(7) . . . . ?
C8 C9 C10 C14 -175.2(4) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C14 C10 C11 C12 172.2(5) . . . . ?
C10 C11 C12 C13 2.2(7) . . . . ?
C10 C11 C12 C33 -172.5(5) . . . . ?
C9 C8 C13 C12 -0.6(7) . . . . ?
C7 C8 C13 C12 -173.9(5) . . . . ?
C11 C12 C13 C8 -2.2(7) . . . . ?
C33 C12 C13 C8 172.4(5) . . . . ?
C11 C10 C14 C15 133.6(5) . . . . ?
C9 C10 C14 C15 -55.0(6) . . . . ?
C10 C14 C15 C20 -77.0(6) . . . . ?
C10 C14 C15 C16 102.8(5) . . . . ?
C20 C15 C16 O4 -176.6(4) . . . . ?
C14 C15 C16 O4 3.5(6) . . . . ?
C20 C15 C16 C17 8.5(6) . . . . ?
C14 C15 C16 C17 -171.4(4) . . . . ?
O4 C16 C17 C18 177.1(4) . . . . ?
C15 C16 C17 C18 -8.0(6) . . . . ?
O4 C16 C17 C21 -1.0(6) . . . . ?
C15 C16 C17 C21 173.9(4) . . . . ?
C16 C17 C18 C19 2.4(6) . . . . ?
C21 C17 C18 C19 -179.6(4) . . . . ?
C17 C18 C19 C20 2.4(7) . . . . ?
C17 C18 C19 C37 -176.0(4) . . . . ?
C16 C15 C20 C19 -3.4(6) . . . . ?
C14 C15 C20 C19 176.4(4) . . . . ?
C18 C19 C20 C15 -1.9(7) . . . . ?
C37 C19 C20 C15 176.6(4) . . . . ?
C18 C17 C21 C22 75.9(5) . . . . ?
C16 C17 C21 C22 -106.1(5) . . . . ?
C17 C21 C22 C27 -130.2(5) . . . . ?
C17 C21 C22 C23 56.1(6) . . . . ?
C27 C22 C23 O1 -179.3(4) . . . . ?
C21 C22 C23 O1 -5.4(7) . . . . ?
C27 C22 C23 C24 2.5(7) . . . . ?
C21 C22 C23 C24 176.3(4) . . . . ?
O1 C23 C24 C25 -179.3(4) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
O1 C23 C24 C28 6.2(7) . . . . ?
C22 C23 C24 C28 -175.5(4) . . . . ?
C23 C24 C25 C26 -1.8(7) . . . . ?
C28 C24 C25 C26 172.7(5) . . . . ?
C24 C25 C26 C27 3.1(7) . . . . ?
C24 C25 C26 C41 -172.8(5) . . . . ?
C25 C26 C27 C22 -1.5(7) . . . . ?
C41 C26 C27 C22 174.4(5) . . . . ?
C23 C22 C27 C26 -1.2(7) . . . . ?
C21 C22 C27 C26 -175.0(5) . . . . ?
C3 C2 C28 C24 -73.2(6) . . . . ?
C1 C2 C28 C24 105.7(5) . . . . ?
C25 C24 C28 C2 130.0(5) . . . . ?
C23 C24 C28 C2 -55.6(6) . . . . ?
C3 C4 C29 C30 149.4(5) . . . . ?
C5 C4 C29 C30 -32.6(6) . . . . ?
C3 C4 C29 C32 27.8(6) . . . . ?
C5 C4 C29 C32 -154.2(4) . . . . ?
C3 C4 C29 C31 -91.3(5) . . . . ?
C5 C4 C29 C31 86.6(5) . . . . ?
C13 C12 C33 C34 148.3(6) . . . . ?
C11 C12 C33 C34 -37.3(7) . . . . ?
C13 C12 C33 C36 -91.2(6) . . . . ?
C11 C12 C33 C36 83.2(6) . . . . ?
C13 C12 C33 C35 27.9(7) . . . . ?
C11 C12 C33 C35 -157.6(5) . . . . ?
C18 C19 C37 C38 -15.7(7) . . . . ?
C20 C19 C37 C38 165.9(5) . . . . ?
C18 C19 C37 C40 104.5(6) . . . . ?
C20 C19 C37 C40 -73.9(6) . . . . ?
C18 C19 C37 C39 -136.8(5) . . . . ?
C20 C19 C37 C39 44.8(7) . . . . ?
C25 C26 C41 C43 -16.9(8) . . . . ?
C27 C26 C41 C43 167.4(6) . . . . ?
C25 C26 C41 C42 -138.2(6) . . . . ?
C27 C26 C41 C42 46.1(7) . . . . ?
C25 C26 C41 C44 102.6(6) . . . . ?
C27 C26 C41 C44 -73.2(6) . . . . ?
O4 C45 C46 C47 -162.3(7) . . . . ?
O3 C48 C49 C50 -177.1(5) . . . . ?
O5 C53 C54 C55 -179.5(4) . . . . ?
C58 C53 C54 C55 -1.0(7) . . . . ?
O5 C53 C54 C71 6.6(7) . . . . ?
C58 C53 C54 C71 -174.8(4) . . . . ?
C53 C54 C55 C56 -1.0(6) . . . . ?
C71 C54 C55 C56 173.1(4) . . . . ?
C54 C55 C56 C57 1.1(6) . . . . ?
C54 C55 C56 C59 -179.1(4) . . . . ?
C55 C56 C57 C58 0.8(6) . . . . ?
C59 C56 C57 C58 -179.0(4) . . . . ?
C56 C57 C58 C53 -2.6(6) . . . . ?
C56 C57 C58 C63 170.5(4) . . . 2 ?
O5 C53 C58 C57 -178.8(4) . . . . ?
C54 C53 C58 C57 2.7(7) . . . . ?
O5 C53 C58 C63 8.3(7) . . . 2 ?
C54 C53 C58 C63 -170.2(4) . . . 2 ?
C57 C56 C59 C61 178.0(4) . . . . ?
C55 C56 C59 C61 -1.8(6) . . . . ?
C57 C56 C59 C62 -61.0(6) . . . . ?
C55 C56 C59 C62 119.2(5) . . . . ?
C57 C56 C59 C60 58.5(5) . . . . ?
C55 C56 C59 C60 -121.3(5) . . . . ?
C58 C63 C64 C74 -96.9(6) 2 . . . ?
C58 C63 C64 C65 87.9(6) 2 . . . ?
C74 C64 C65 C66 1.8(7) . . . . ?
C63 C64 C65 C66 177.3(4) . . . . ?
C64 C65 C66 C73 4.5(7) . . . . ?
C64 C65 C66 C67 -171.2(4) . . . . ?
C73 C66 C67 C69 -54.9(6) . . . . ?
C65 C66 C67 C69 120.5(5) . . . . ?
C73 C66 C67 C68 -174.0(5) . . . . ?
C65 C66 C67 C68 1.5(7) . . . . ?
C73 C66 C67 C70 64.3(6) . . . . ?
C65 C66 C67 C70 -120.3(5) . . . . ?
C55 C54 C71 C72 147.9(5) . . . . ?
C53 C54 C71 C72 -38.2(7) . . . . ?
C54 C71 C72 C74 92.9(6) . . . . ?
C54 C71 C72 C73 -92.1(6) . . . . ?
C65 C66 C73 C72 -4.3(7) . . . . ?
C67 C66 C73 C72 171.4(4) . . . . ?
C74 C72 C73 C66 -2.1(7) . . . . ?
C71 C72 C73 C66 -177.4(4) . . . . ?
C73 C72 C74 C64 9.2(7) . . . . ?
C71 C72 C74 C64 -175.6(4) . . . . ?
C73 C72 C74 O6 -174.3(4) . . . . ?
C71 C72 C74 O6 0.8(7) . . . . ?
C65 C64 C74 C72 -9.0(7) . . . . ?
C63 C64 C74 C72 175.6(4) . . . . ?
C65 C64 C74 O6 174.5(4) . . . . ?
C63 C64 C74 O6 -0.8(7) . . . . ?
O6 C75 C76 C77 -172.2(5) . . . . ?
C24 C23 O1 Zn1 90.4(4) . . . . ?
C22 C23 O1 Zn1 -87.8(4) . . . . ?
C24 C23 O1 Zn2 -96.2(5) . . . . ?
C22 C23 O1 Zn2 85.5(6) . . . . ?
C10 C9 O2 Zn1 88.2(5) . . . . ?
C8 C9 O2 Zn1 -90.0(4) . . . . ?
C10 C9 O2 Zn2 -87.5(6) . . . . ?
C8 C9 O2 Zn2 94.3(5) . . . . ?
C2 C1 O3 C48 90.7(5) . . . . ?
C6 C1 O3 C48 -92.2(5) . . . . ?
C49 C48 O3 C1 -178.8(5) . . . . ?
C15 C16 O4 C45 81.6(5) . . . . ?
C17 C16 O4 C45 -103.4(5) . . . . ?
C15 C16 O4 Zn2 -87.8(4) . . . . ?
C17 C16 O4 Zn2 87.2(4) . . . . ?
C46 C45 O4 C16 67.6(8) . . . . ?
C46 C45 O4 Zn2 -125.6(7) . . . . ?
C54 C53 O5 Zn3 -90.7(5) . . . . ?
C58 C53 O5 Zn3 90.8(5) . . . . ?
C54 C53 O5 Zn3 90.8(5) . . . 2 ?
C58 C53 O5 Zn3 -87.7(5) . . . 2 ?
C72 C74 O6 C75 107.0(5) . . . . ?
C64 C74 O6 C75 -76.4(6) . . . . ?
C72 C74 O6 Zn3 -91.5(4) . . . . ?
C64 C74 O6 Zn3 85.2(4) . . . . ?
C76 C75 O6 C74 -107.8(6) . . . . ?
C76 C75 O6 Zn3 94.7(6) . . . . ?

_refine_diff_density_max         2.818
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.139

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 205 30 ' '
2 0.235 0.609 0.795 12 2 ' '
3 0.765 0.390 0.205 12 2 ' '
_platon_squeeze_details          
;
;


_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1014115'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H84 N Na O4 Si2 Zn'
_chemical_formula_sum            'C56 H84 N Na O4 Si2 Zn'
_chemical_formula_weight         979.80

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'
Si Si 0.0817 0.0704 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.0724(7)
_cell_length_b                   12.3152(9)
_cell_length_c                   22.8866(16)
_cell_angle_alpha                81.897(3)
_cell_angle_beta                 88.440(3)
_cell_angle_gamma                89.093(3)
_cell_volume                     2809.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    49433
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.530
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;

_exptl_special_details           
;
 Disorder of one t-Bu and one n-Pr group with geometric and anisotropic
 displacement parameter restraints for the disordered atoms and those
 immediately attached to them.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            48002
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12822
_reflns_number_gt                12053
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1993)'
_computing_publication_material  
;
 SHELXL-2013 (Sheldrick, 2013), WinGX (Farrugia, 2012)
 and enCIFer (Allen et al., 2004)
;
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+1.2729P] 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         12822
_refine_ls_number_parameters     603
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.02606(2) 0.20151(2) 0.31825(2) 0.01929(6) Uani 1 1 d . . . . .
Si1 Si -0.08244(5) 0.41587(3) 0.35967(2) 0.02694(10) Uani 1 1 d . . . . .
Si2 Si 0.12308(5) 0.27794(4) 0.43183(2) 0.03281(12) Uani 1 1 d . . . . .
Na1 Na 0.09622(6) 0.05381(5) 0.21847(3) 0.02468(13) Uani 1 1 d . . . . .
N1 N 0.01484(14) 0.30055(11) 0.37442(6) 0.0239(3) Uani 1 1 d . . . . .
O1 O 0.14319(10) 0.07808(8) 0.31162(5) 0.0203(2) Uani 1 1 d . . . . .
O2 O -0.14159(10) 0.07858(9) 0.33620(4) 0.0214(2) Uani 1 1 d . . . . .
O3 O 0.00074(10) 0.21488(9) 0.23379(4) 0.0221(2) Uani 1 1 d . . . . .
O4 O 0.30569(12) 0.32345(9) 0.24819(5) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.22028(14) -0.00746(12) 0.33113(6) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.16586(15) -0.10947(12) 0.35536(6) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.25074(16) -0.19891(12) 0.37137(7) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.2132 -0.2672 0.3877 0.028 Uiso 1 1 calc R U . . .
C4 C 0.38909(16) -0.19190(13) 0.36436(7) 0.0246(3) Uani 1 1 d . . . . .
C5 C 0.44040(15) -0.09050(13) 0.33970(6) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.5338 -0.0837 0.3339 0.027 Uiso 1 1 calc R U . . .
C6 C 0.35961(14) 0.00093(12) 0.32333(6) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.01625(15) -0.11900(12) 0.36419(6) 0.0214(3) Uani 1 1 d . . . . .
H7A H -0.0142 -0.0689 0.3922 0.026 Uiso 1 1 calc R U . . .
H7B H -0.0049 -0.1948 0.3823 0.026 Uiso 1 1 calc R U . . .
C8 C -0.06018(15) -0.09198(12) 0.30750(6) 0.0211(3) Uani 1 1 d . . . . .
C9 C -0.13545(14) 0.00463(12) 0.29517(6) 0.0199(3) Uani 1 1 d . . . . .
C10 C -0.19644(14) 0.03368(12) 0.24072(6) 0.0206(3) Uani 1 1 d . . . . .
C11 C -0.18845(15) -0.04096(13) 0.20003(6) 0.0235(3) Uani 1 1 d . . . . .
H11 H -0.2307 -0.0228 0.1633 0.028 Uiso 1 1 calc R U . . .
C12 C -0.12037(16) -0.14169(13) 0.21148(7) 0.0241(3) Uani 1 1 d . . . . .
C13 C -0.05377(16) -0.16349(13) 0.26498(7) 0.0234(3) Uani 1 1 d . . . . .
H13 H -0.0025 -0.2291 0.2727 0.028 Uiso 1 1 calc R U . . .
C14 C -0.26530(14) 0.14387(13) 0.22451(6) 0.0222(3) Uani 1 1 d . . . . .
H14A H -0.3563 0.1314 0.2118 0.027 Uiso 1 1 calc R U . . .
H14B H -0.2732 0.1810 0.2601 0.027 Uiso 1 1 calc R U . . .
C15 C -0.19402(14) 0.21899(12) 0.17590(6) 0.0206(3) Uani 1 1 d . . . . .
C16 C -0.06362(14) 0.25251(12) 0.18494(6) 0.0199(3) Uani 1 1 d . . . . .
C17 C 0.00224(15) 0.32129(12) 0.13856(7) 0.0221(3) Uani 1 1 d . . . . .
C18 C -0.06416(16) 0.35646(13) 0.08667(7) 0.0238(3) Uani 1 1 d . . . . .
H18 H -0.0193 0.4034 0.0562 0.029 Uiso 1 1 calc R U . . .
C19 C -0.19459(15) 0.32564(12) 0.07738(6) 0.0229(3) Uani 1 1 d . . . . .
C20 C -0.25691(15) 0.25570(13) 0.12301(7) 0.0225(3) Uani 1 1 d . . . . .
H20 H -0.3448 0.2324 0.1179 0.027 Uiso 1 1 calc R U . . .
C21 C 0.14412(15) 0.35511(13) 0.14681(7) 0.0250(3) Uani 1 1 d . . . . .
H21A H 0.1457 0.3997 0.1795 0.030 Uiso 1 1 calc R U . . .
H21B H 0.1762 0.4014 0.1104 0.030 Uiso 1 1 calc R U . . .
C22 C 0.23731(14) 0.25698(13) 0.16037(6) 0.0221(3) Uani 1 1 d . . . . .
C23 C 0.30827(14) 0.24136(12) 0.21281(6) 0.0211(3) Uani 1 1 d . . . . .
C24 C 0.36958(14) 0.14012(12) 0.23218(6) 0.0203(3) Uani 1 1 d . . . . .
C25 C 0.37572(14) 0.06128(13) 0.19403(6) 0.0223(3) Uani 1 1 d . . . . .
H25 H 0.4210 -0.0060 0.2061 0.027 Uiso 1 1 calc R U . . .
C26 C 0.31728(15) 0.07781(14) 0.13840(6) 0.0237(3) Uani 1 1 d . . . . .
C27 C 0.24497(15) 0.17517(14) 0.12342(6) 0.0242(3) Uani 1 1 d . . . . .
H27 H 0.1997 0.1863 0.0872 0.029 Uiso 1 1 calc R U . . .
C28 C 0.41512(14) 0.11013(12) 0.29535(6) 0.0207(3) Uani 1 1 d . . . . .
H28A H 0.5134 0.1064 0.2955 0.025 Uiso 1 1 calc R U . . .
H28B H 0.3856 0.1680 0.3189 0.025 Uiso 1 1 calc R U . . .
C29 C 0.48007(18) -0.29253(14) 0.38029(8) 0.0306(3) Uani 0.843(3) 1 d D . P A 1
C31 C 0.4718(2) -0.36528(18) 0.33240(10) 0.0372(5) Uani 0.843(3) 1 d D . P A 1
H31A H 0.5295 -0.4298 0.3419 0.056 Uiso 0.843(3) 1 calc R U P A 1
H31B H 0.5006 -0.3243 0.2945 0.056 Uiso 0.843(3) 1 calc R U P A 1
H31C H 0.3799 -0.3888 0.3298 0.056 Uiso 0.843(3) 1 calc R U P A 1
C30 C 0.4356(3) -0.3586(2) 0.43985(11) 0.0509(7) Uani 0.843(3) 1 d D . P A 1
H30A H 0.4409 -0.3122 0.4712 0.076 Uiso 0.843(3) 1 calc R U P A 1
H30B H 0.4939 -0.4229 0.4489 0.076 Uiso 0.843(3) 1 calc R U P A 1
H30C H 0.3439 -0.3826 0.4373 0.076 Uiso 0.843(3) 1 calc R U P A 1
C32 C 0.6258(3) -0.2599(2) 0.3857(2) 0.0702(12) Uani 0.843(3) 1 d D . P A 1
H32A H 0.6319 -0.2128 0.4166 0.105 Uiso 0.843(3) 1 calc R U P A 1
H32B H 0.6578 -0.2201 0.3480 0.105 Uiso 0.843(3) 1 calc R U P A 1
H32C H 0.6804 -0.3261 0.3960 0.105 Uiso 0.843(3) 1 calc R U P A 1
C29X C 0.48007(18) -0.29253(14) 0.38029(8) 0.0306(3) Uani 0.157(3) 1 d D . P A
2
C30X C 0.4031(14) -0.4001(9) 0.3967(6) 0.0509(7) Uani 0.157(3) 1 d D . P A 2
H30D H 0.3448 -0.4105 0.3644 0.076 Uiso 0.157(3) 1 calc R U P A 2
H30E H 0.3495 -0.3963 0.4327 0.076 Uiso 0.157(3) 1 calc R U P A 2
H30F H 0.4660 -0.4618 0.4033 0.076 Uiso 0.157(3) 1 calc R U P A 2
C31X C 0.5673(12) -0.3106(10) 0.3223(5) 0.0372(5) Uani 0.157(3) 1 d D . P A 2
H31D H 0.5081 -0.3249 0.2910 0.056 Uiso 0.157(3) 1 calc R U P A 2
H31E H 0.6277 -0.3734 0.3318 0.056 Uiso 0.157(3) 1 calc R U P A 2
H31F H 0.6189 -0.2446 0.3089 0.056 Uiso 0.157(3) 1 calc R U P A 2
C32X C 0.5688(17) -0.2730(12) 0.4273(9) 0.0702(12) Uani 0.157(3) 1 d D . P A 2
H32D H 0.6268 -0.3372 0.4373 0.105 Uiso 0.157(3) 1 calc R U P A 2
H32E H 0.5160 -0.2601 0.4623 0.105 Uiso 0.157(3) 1 calc R U P A 2
H32F H 0.6232 -0.2086 0.4137 0.105 Uiso 0.157(3) 1 calc R U P A 2
C33 C -0.12984(18) -0.22764(14) 0.16887(7) 0.0290(3) Uani 1 1 d . . . . .
C34 C -0.2674(2) -0.28111(17) 0.17945(10) 0.0414(4) Uani 1 1 d . . . . .
H34A H -0.3369 -0.2245 0.1725 0.062 Uiso 1 1 calc R U . . .
H34B H -0.2752 -0.3177 0.2203 0.062 Uiso 1 1 calc R U . . .
H34C H -0.2777 -0.3351 0.1523 0.062 Uiso 1 1 calc R U . . .
C35 C -0.1170(2) -0.17411(16) 0.10403(8) 0.0385(4) Uani 1 1 d . . . . .
H35A H -0.1846 -0.1161 0.0962 0.058 Uiso 1 1 calc R U . . .
H35B H -0.1298 -0.2297 0.0781 0.058 Uiso 1 1 calc R U . . .
H35C H -0.0285 -0.1424 0.0965 0.058 Uiso 1 1 calc R U . . .
C36 C -0.0233(2) -0.31823(15) 0.17987(8) 0.0345(4) Uani 1 1 d . . . . .
H36A H -0.0299 -0.3530 0.2211 0.052 Uiso 1 1 calc R U . . .
H36B H 0.0649 -0.2862 0.1719 0.052 Uiso 1 1 calc R U . . .
H36C H -0.0369 -0.3733 0.1537 0.052 Uiso 1 1 calc R U . . .
C37 C -0.26333(16) 0.37019(14) 0.01971(7) 0.0269(3) Uani 1 1 d . . . . .
C38 C -0.2892(2) 0.49365(16) 0.01809(8) 0.0374(4) Uani 1 1 d . . . . .
H38A H -0.3330 0.5226 -0.0187 0.056 Uiso 1 1 calc R U . . .
H38B H -0.2046 0.5310 0.0201 0.056 Uiso 1 1 calc R U . . .
H38C H -0.3465 0.5062 0.0518 0.056 Uiso 1 1 calc R U . . .
C39 C -0.39625(18) 0.31316(18) 0.01384(8) 0.0382(4) Uani 1 1 d . . . . .
H39A H -0.4367 0.3437 -0.0235 0.057 Uiso 1 1 calc R U . . .
H39B H -0.4561 0.3251 0.0469 0.057 Uiso 1 1 calc R U . . .
H39C H -0.3805 0.2343 0.0144 0.057 Uiso 1 1 calc R U . . .
C40 C -0.17347(18) 0.35153(15) -0.03359(7) 0.0304(3) Uani 1 1 d . . . . .
H40A H -0.2180 0.3802 -0.0702 0.046 Uiso 1 1 calc R U . . .
H40B H -0.1559 0.2728 -0.0326 0.046 Uiso 1 1 calc R U . . .
H40C H -0.0894 0.3897 -0.0318 0.046 Uiso 1 1 calc R U . . .
C41 C 0.33176(17) -0.01237(15) 0.09856(7) 0.0290(3) Uani 1 1 d . . . . .
C42 C 0.2561(2) 0.01581(18) 0.04119(8) 0.0390(4) Uani 1 1 d . . . . .
H42A H 0.2682 -0.0437 0.0172 0.059 Uiso 1 1 calc R U . . .
H42B H 0.2904 0.0841 0.0192 0.059 Uiso 1 1 calc R U . . .
H42C H 0.1614 0.0251 0.0505 0.059 Uiso 1 1 calc R U . . .
C43 C 0.48026(19) -0.02758(18) 0.08352(8) 0.0377(4) Uani 1 1 d . . . . .
H43A H 0.5292 -0.0459 0.1201 0.057 Uiso 1 1 calc R U . . .
H43B H 0.5147 0.0406 0.0614 0.057 Uiso 1 1 calc R U . . .
H43C H 0.4914 -0.0871 0.0595 0.057 Uiso 1 1 calc R U . . .
C44 C 0.2786(2) -0.12095(17) 0.13159(9) 0.0414(4) Uani 1 1 d . . . . .
H44A H 0.3262 -0.1401 0.1685 0.062 Uiso 1 1 calc R U . . .
H44B H 0.2921 -0.1792 0.1068 0.062 Uiso 1 1 calc R U . . .
H44C H 0.1835 -0.1128 0.1405 0.062 Uiso 1 1 calc R U . . .
C45 C 0.43476(19) 0.37264(14) 0.25259(8) 0.0337(4) Uani 1 1 d . . . . .
H45A H 0.5009 0.3135 0.2636 0.040 Uiso 1 1 calc R U . . .
H45B H 0.4300 0.4189 0.2847 0.040 Uiso 1 1 calc R U . . .
C46 C 0.4827(2) 0.44261(18) 0.19585(10) 0.0460(5) Uani 1 1 d . . . . .
H46A H 0.5767 0.4616 0.2001 0.055 Uiso 1 1 calc R U . . .
H46B H 0.4787 0.3985 0.1630 0.055 Uiso 1 1 calc R U . . .
C47 C 0.4034(3) 0.54703(18) 0.18001(11) 0.0560(7) Uani 1 1 d . . . . .
H47A H 0.4396 0.5874 0.1432 0.084 Uiso 1 1 calc R U . . .
H47B H 0.4088 0.5924 0.2118 0.084 Uiso 1 1 calc R U . . .
H47C H 0.3104 0.5291 0.1748 0.084 Uiso 1 1 calc R U . . .
C48 C -0.24619(18) 0.05521(19) 0.38109(8) 0.0384(4) Uani 0.609(3) 1 d D . P B 1
H48A H -0.2505 -0.0251 0.3933 0.046 Uiso 0.609(3) 1 calc R U P B 1
H48B H -0.3325 0.0800 0.3639 0.046 Uiso 0.609(3) 1 calc R U P B 1
C49 C -0.2254(3) 0.1095(2) 0.43391(12) 0.0310(5) Uani 0.609(3) 1 d D . P B 1
H49A H -0.2047 0.1878 0.4213 0.037 Uiso 0.609(3) 1 calc R U P B 1
H49B H -0.1485 0.0748 0.4556 0.037 Uiso 0.609(3) 1 calc R U P B 1
C50 C -0.3485(4) 0.1011(3) 0.47502(15) 0.0391(7) Uani 0.609(3) 1 d D . P B 1
H50A H -0.3321 0.1383 0.5092 0.059 Uiso 0.609(3) 1 calc R U P B 1
H50B H -0.3676 0.0237 0.4885 0.059 Uiso 0.609(3) 1 calc R U P B 1
H50C H -0.4246 0.1358 0.4537 0.059 Uiso 0.609(3) 1 calc R U P B 1
C48X C -0.24619(18) 0.05521(19) 0.38109(8) 0.0384(4) Uani 0.391(3) 1 d D . P B
2
H48C H -0.3186 0.0173 0.3640 0.046 Uiso 0.391(3) 1 calc R U P B 2
H48D H -0.2101 0.0036 0.4141 0.046 Uiso 0.391(3) 1 calc R U P B 2
C49X C -0.3000(5) 0.1444(4) 0.40369(19) 0.0310(5) Uani 0.391(3) 1 d D . P B 2
H49C H -0.3423 0.1939 0.3714 0.037 Uiso 0.391(3) 1 calc R U P B 2
H49D H -0.2275 0.1853 0.4188 0.037 Uiso 0.391(3) 1 calc R U P B 2
C50X C -0.4029(6) 0.1140(5) 0.4534(2) 0.0391(7) Uani 0.391(3) 1 d D . P B 2
H50D H -0.4378 0.1809 0.4672 0.059 Uiso 0.391(3) 1 calc R U P B 2
H50E H -0.3611 0.0671 0.4861 0.059 Uiso 0.391(3) 1 calc R U P B 2
H50F H -0.4758 0.0745 0.4387 0.059 Uiso 0.391(3) 1 calc R U P B 2
C51 C -0.1663(2) 0.42052(16) 0.28700(10) 0.0438(5) Uani 1 1 d . . . . .
H51A H -0.2188 0.3541 0.2873 0.066 Uiso 1 1 calc R U . . .
H51B H -0.0989 0.4246 0.2551 0.066 Uiso 1 1 calc R U . . .
H51C H -0.2248 0.4852 0.2807 0.066 Uiso 1 1 calc R U . . .
C52 C -0.2197(2) 0.42531(18) 0.41654(11) 0.0478(5) Uani 1 1 d . . . . .
H52A H -0.2739 0.3592 0.4203 0.072 Uiso 1 1 calc R U . . .
H52B H -0.2755 0.4899 0.4042 0.072 Uiso 1 1 calc R U . . .
H52C H -0.1810 0.4318 0.4547 0.072 Uiso 1 1 calc R U . . .
C53 C 0.0160(2) 0.54504(14) 0.35574(8) 0.0372(4) Uani 1 1 d . . . . .
H53A H 0.0612 0.5457 0.3931 0.056 Uiso 1 1 calc R U . . .
H53B H -0.0439 0.6088 0.3488 0.056 Uiso 1 1 calc R U . . .
H53C H 0.0820 0.5480 0.3233 0.056 Uiso 1 1 calc R U . . .
C54 C 0.0597(2) 0.33778(17) 0.49841(8) 0.0407(4) Uani 1 1 d . . . . .
H54A H 0.0420 0.4164 0.4875 0.061 Uiso 1 1 calc R U . . .
H54B H 0.1265 0.3271 0.5291 0.061 Uiso 1 1 calc R U . . .
H54C H -0.0225 0.3011 0.5134 0.061 Uiso 1 1 calc R U . . .
C55 C 0.2916(2) 0.3401(3) 0.41133(11) 0.0659(8) Uani 1 1 d . . . . .
H55A H 0.2809 0.4190 0.3983 0.099 Uiso 1 1 calc R U . . .
H55B H 0.3326 0.3051 0.3793 0.099 Uiso 1 1 calc R U . . .
H55C H 0.3484 0.3285 0.4458 0.099 Uiso 1 1 calc R U . . .
C56 C 0.1543(4) 0.1300(2) 0.45597(11) 0.0758(10) Uani 1 1 d . . . . .
H56A H 0.1880 0.0956 0.4223 0.114 Uiso 1 1 calc R U . . .
H56B H 0.0713 0.0950 0.4713 0.114 Uiso 1 1 calc R U . . .
H56C H 0.2202 0.1212 0.4871 0.114 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.8929(13) . ?
Zn1 O1 1.9297(10) . ?
Zn1 O3 1.9402(10) . ?
Zn1 O2 2.2760(10) . ?
Zn1 Na1 3.1725(7) . ?
Si1 N1 1.7116(14) . ?
Si1 C53 1.8779(19) . ?
Si1 C51 1.879(2) . ?
Si1 C52 1.886(2) . ?
Si2 N1 1.7199(14) . ?
Si2 C56 1.852(2) . ?
Si2 C54 1.8765(19) . ?
Si2 C55 1.893(3) . ?
Na1 O1 2.2576(12) . ?
Na1 O3 2.2582(13) . ?
Na1 C26 2.8373(16) . ?
Na1 C25 2.8557(16) . ?
Na1 C27 2.8615(16) . ?
Na1 C1 2.8940(15) . ?
Na1 C9 2.9009(15) . ?
Na1 C16 2.9295(16) . ?
Na1 C8 2.9563(15) . ?
Na1 C10 2.9859(15) . ?
Na1 C24 3.0072(15) . ?
Na1 C22 3.0199(15) . ?
O1 C1 1.3313(17) . ?
O2 C9 1.3969(18) . ?
O2 C48 1.4544(19) . ?
O3 C16 1.3300(17) . ?
O4 C23 1.3809(19) . ?
O4 C45 1.455(2) . ?
C1 C2 1.4126(19) . ?
C1 C6 1.413(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.519(2) . ?
C3 C4 1.401(2) . ?
C4 C5 1.397(2) . ?
C4 C29 1.537(2) . ?
C5 C6 1.393(2) . ?
C6 C28 1.5141(19) . ?
C7 C8 1.5203(19) . ?
C8 C9 1.399(2) . ?
C8 C13 1.401(2) . ?
C9 C10 1.403(2) . ?
C10 C11 1.398(2) . ?
C10 C14 1.517(2) . ?
C11 C12 1.403(2) . ?
C12 C13 1.403(2) . ?
C12 C33 1.543(2) . ?
C14 C15 1.5153(19) . ?
C15 C20 1.396(2) . ?
C15 C16 1.412(2) . ?
C16 C17 1.418(2) . ?
C17 C18 1.391(2) . ?
C17 C21 1.519(2) . ?
C18 C19 1.403(2) . ?
C19 C20 1.398(2) . ?
C19 C37 1.535(2) . ?
C21 C22 1.521(2) . ?
C22 C23 1.402(2) . ?
C22 C27 1.404(2) . ?
C23 C24 1.403(2) . ?
C24 C25 1.394(2) . ?
C24 C28 1.5222(19) . ?
C25 C26 1.405(2) . ?
C26 C27 1.398(2) . ?
C26 C41 1.536(2) . ?
C29 C31 1.515(3) . ?
C29 C32 1.541(3) . ?
C29 C30 1.545(3) . ?
C33 C36 1.536(3) . ?
C33 C35 1.539(2) . ?
C33 C34 1.542(3) . ?
C37 C38 1.534(2) . ?
C37 C39 1.539(2) . ?
C37 C40 1.540(2) . ?
C41 C42 1.530(2) . ?
C41 C44 1.537(3) . ?
C41 C43 1.540(2) . ?
C45 C46 1.525(3) . ?
C46 C47 1.508(3) . ?
C48 C49 1.483(3) . ?
C49 C50 1.532(4) . ?
C49X C50X 1.528(6) . ?

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
N1 Zn1 O1 131.42(5) . . ?
N1 Zn1 O3 134.32(5) . . ?
O1 Zn1 O3 88.46(5) . . ?
N1 Zn1 O2 109.26(5) . . ?
O1 Zn1 O2 87.08(4) . . ?
O3 Zn1 O2 91.34(4) . . ?
N1 Zn1 Na1 169.66(4) . . ?
O1 Zn1 Na1 44.78(3) . . ?
O3 Zn1 Na1 44.84(3) . . ?
O2 Zn1 Na1 80.85(3) . . ?
N1 Si1 C53 112.22(8) . . ?
N1 Si1 C51 111.27(8) . . ?
C53 Si1 C51 107.03(9) . . ?
N1 Si1 C52 113.37(8) . . ?
C53 Si1 C52 106.51(10) . . ?
C51 Si1 C52 106.01(11) . . ?
N1 Si2 C56 112.36(10) . . ?
N1 Si2 C54 112.12(8) . . ?
C56 Si2 C54 106.90(11) . . ?
N1 Si2 C55 112.25(9) . . ?
C56 Si2 C55 105.96(16) . . ?
C54 Si2 C55 106.82(11) . . ?
O1 Na1 O3 73.42(4) . . ?
O1 Na1 C26 114.29(5) . . ?
O3 Na1 C26 113.56(5) . . ?
O1 Na1 C25 86.97(4) . . ?
O3 Na1 C25 115.18(5) . . ?
C26 Na1 C25 28.57(4) . . ?
O1 Na1 C27 118.14(5) . . ?
O3 Na1 C27 87.14(5) . . ?
C26 Na1 C27 28.41(5) . . ?
C25 Na1 C27 49.51(4) . . ?
O1 Na1 C1 26.45(4) . . ?
O3 Na1 C1 99.83(4) . . ?
C26 Na1 C1 102.59(5) . . ?
C25 Na1 C1 74.23(4) . . ?
C27 Na1 C1 119.25(5) . . ?
O1 Na1 C9 70.18(4) . . ?
O3 Na1 C9 72.35(4) . . ?
C26 Na1 C9 173.14(5) . . ?
C25 Na1 C9 153.24(5) . . ?
C27 Na1 C9 155.02(5) . . ?
C1 Na1 C9 79.21(4) . . ?
O1 Na1 C16 99.19(4) . . ?
O3 Na1 C16 25.79(4) . . ?
C26 Na1 C16 103.97(5) . . ?
C25 Na1 C16 118.63(5) . . ?
C27 Na1 C16 75.58(5) . . ?
C1 Na1 C16 125.62(5) . . ?
C9 Na1 C16 79.87(4) . . ?
O1 Na1 C8 67.80(4) . . ?
O3 Na1 C8 98.11(5) . . ?
C26 Na1 C8 147.73(5) . . ?
C25 Na1 C8 130.42(5) . . ?
C27 Na1 C8 173.19(5) . . ?
C1 Na1 C8 64.29(4) . . ?
C9 Na1 C8 27.63(4) . . ?
C16 Na1 C8 107.44(5) . . ?
O1 Na1 C10 95.25(4) . . ?
O3 Na1 C10 68.04(4) . . ?
C26 Na1 C10 149.90(5) . . ?
C25 Na1 C10 176.56(5) . . ?
C27 Na1 C10 130.88(5) . . ?
C1 Na1 C10 106.73(4) . . ?
C9 Na1 C10 27.52(4) . . ?
C16 Na1 C10 63.65(4) . . ?
C8 Na1 C10 48.66(4) . . ?
O1 Na1 C24 65.58(4) . . ?
O3 Na1 C24 91.70(5) . . ?
C26 Na1 C24 49.51(4) . . ?
C25 Na1 C24 27.35(4) . . ?
C27 Na1 C24 56.80(4) . . ?
C1 Na1 C24 62.69(4) . . ?
C9 Na1 C24 135.63(4) . . ?
C16 Na1 C24 103.60(5) . . ?
C8 Na1 C24 126.97(4) . . ?
C10 Na1 C24 155.99(5) . . ?
O1 Na1 C22 95.28(4) . . ?
O3 Na1 C22 64.49(4) . . ?
C26 Na1 C22 49.34(5) . . ?
C25 Na1 C22 56.57(4) . . ?
C27 Na1 C22 27.44(4) . . ?
C1 Na1 C22 105.96(4) . . ?
C9 Na1 C22 136.81(5) . . ?
C16 Na1 C22 62.05(4) . . ?
C8 Na1 C22 159.31(5) . . ?
C10 Na1 C22 125.66(5) . . ?
C24 Na1 C22 47.70(4) . . ?
Si1 N1 Si2 124.02(8) . . ?
Si1 N1 Zn1 118.66(7) . . ?
Si2 N1 Zn1 116.59(7) . . ?
C1 O1 Zn1 156.13(9) . . ?
C1 O1 Na1 104.51(8) . . ?
Zn1 O1 Na1 98.21(5) . . ?
C9 O2 C48 113.74(12) . . ?
C9 O2 Zn1 110.29(8) . . ?
C48 O2 Zn1 135.84(10) . . ?
C16 O3 Zn1 152.50(10) . . ?
C16 O3 Na1 106.57(9) . . ?
Zn1 O3 Na1 97.87(5) . . ?
C23 O4 C45 113.25(13) . . ?
O1 C1 C2 121.50(13) . . ?
O1 C1 C6 119.46(12) . . ?
C2 C1 C6 118.85(13) . . ?
O1 C1 Na1 49.04(7) . . ?
C2 C1 Na1 106.18(9) . . ?
C6 C1 Na1 109.27(9) . . ?
C3 C2 C1 119.35(13) . . ?
C3 C2 C7 121.47(13) . . ?
C1 C2 C7 119.17(13) . . ?
C2 C3 C4 122.57(14) . . ?
C5 C4 C3 116.99(14) . . ?
C5 C4 C29 121.37(14) . . ?
C3 C4 C29 121.57(14) . . ?
C6 C5 C4 122.39(14) . . ?
C5 C6 C1 119.84(13) . . ?
C5 C6 C28 122.33(13) . . ?
C1 C6 C28 117.80(13) . . ?
C2 C7 C8 113.80(12) . . ?
C9 C8 C13 117.95(13) . . ?
C9 C8 C7 122.04(13) . . ?
C13 C8 C7 119.98(14) . . ?
C9 C8 Na1 73.98(8) . . ?
C13 C8 Na1 83.84(9) . . ?
C7 C8 Na1 110.55(9) . . ?
O2 C9 C8 119.27(12) . . ?
O2 C9 C10 118.74(13) . . ?
C8 C9 C10 121.79(14) . . ?
O2 C9 Na1 108.58(8) . . ?
C8 C9 Na1 78.39(8) . . ?
C10 C9 Na1 79.61(8) . . ?
C11 C10 C9 117.96(14) . . ?
C11 C10 C14 119.96(13) . . ?
C9 C10 C14 122.05(14) . . ?
C11 C10 Na1 84.52(9) . . ?
C9 C10 Na1 72.86(8) . . ?
C14 C10 Na1 110.53(9) . . ?
C10 C11 C12 122.44(14) . . ?
C13 C12 C11 117.25(14) . . ?
C13 C12 C33 122.15(14) . . ?
C11 C12 C33 120.40(14) . . ?
C8 C13 C12 122.37(15) . . ?
C15 C14 C10 113.80(12) . . ?
C20 C15 C16 120.30(13) . . ?
C20 C15 C14 120.46(13) . . ?
C16 C15 C14 119.24(13) . . ?
O3 C16 C15 121.49(13) . . ?
O3 C16 C17 119.94(13) . . ?
C15 C16 C17 118.39(13) . . ?
O3 C16 Na1 47.63(7) . . ?
C15 C16 Na1 107.34(10) . . ?
C17 C16 Na1 109.68(10) . . ?
C18 C17 C16 119.49(14) . . ?
C18 C17 C21 121.44(13) . . ?
C16 C17 C21 119.06(13) . . ?
C17 C18 C19 122.84(14) . . ?
C20 C19 C18 116.90(13) . . ?
C20 C19 C37 122.99(14) . . ?
C18 C19 C37 120.09(14) . . ?
C15 C20 C19 122.04(14) . . ?
C17 C21 C22 112.35(13) . . ?
C23 C22 C27 118.50(14) . . ?
C23 C22 C21 120.54(14) . . ?
C27 C22 C21 120.71(13) . . ?
C23 C22 Na1 82.43(8) . . ?
C27 C22 Na1 69.98(8) . . ?
C21 C22 Na1 112.79(9) . . ?
O4 C23 C22 118.85(14) . . ?
O4 C23 C24 120.16(13) . . ?
C22 C23 C24 120.67(14) . . ?
C25 C24 C23 118.40(13) . . ?
C25 C24 C28 119.46(13) . . ?
C23 C24 C28 121.79(13) . . ?
C25 C24 Na1 70.26(8) . . ?
C23 C24 Na1 82.92(8) . . ?
C28 C24 Na1 110.83(8) . . ?
C24 C25 C26 122.36(14) . . ?
C24 C25 Na1 82.39(8) . . ?
C26 C25 Na1 74.99(8) . . ?
C27 C26 C25 117.31(14) . . ?
C27 C26 C41 123.76(14) . . ?
C25 C26 C41 118.90(14) . . ?
C27 C26 Na1 76.76(9) . . ?
C25 C26 Na1 76.44(8) . . ?
C41 C26 Na1 114.62(10) . . ?
C26 C27 C22 121.98(14) . . ?
C26 C27 Na1 74.84(8) . . ?
C22 C27 Na1 82.57(8) . . ?
C6 C28 C24 111.32(12) . . ?
C31 C29 C4 108.51(15) . . ?
C31 C29 C32 109.1(2) . . ?
C4 C29 C32 111.96(15) . . ?
C31 C29 C30 108.86(18) . . ?
C4 C29 C30 110.76(16) . . ?
C32 C29 C30 107.6(2) . . ?
C36 C33 C35 108.43(15) . . ?
C36 C33 C34 108.27(15) . . ?
C35 C33 C34 108.94(16) . . ?
C36 C33 C12 112.43(14) . . ?
C35 C33 C12 111.36(14) . . ?
C34 C33 C12 107.31(14) . . ?
C38 C37 C19 109.06(14) . . ?
C38 C37 C39 108.93(15) . . ?
C19 C37 C39 112.02(13) . . ?
C38 C37 C40 109.01(14) . . ?
C19 C37 C40 109.95(13) . . ?
C39 C37 C40 107.81(15) . . ?
C42 C41 C26 112.23(15) . . ?
C42 C41 C44 108.52(15) . . ?
C26 C41 C44 109.65(13) . . ?
C42 C41 C43 109.08(14) . . ?
C26 C41 C43 108.56(14) . . ?
C44 C41 C43 108.73(16) . . ?
O4 C45 C46 113.86(14) . . ?
C47 C46 C45 114.0(2) . . ?
O2 C48 C49 112.80(17) . . ?
C48 C49 C50 111.4(2) . . ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1014116'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C126 H137 F15 O19 Zn6, 5(C2 H3 N)'
_chemical_formula_sum            'C136 H152 F15 N5 O19 Zn6'
_chemical_formula_weight         2837.84

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   16.9733(14)
_cell_length_b                   20.4715(17)
_cell_length_c                   21.2759(17)
_cell_angle_alpha                91.246(6)
_cell_angle_beta                 109.931(8)
_cell_angle_gamma                102.477(7)
_cell_volume                     6749.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28826
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Blade
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             2940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    1.135
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            60159
_diffrn_reflns_av_unetI/netI     0.4715
_diffrn_reflns_av_R_equivalents  0.3403
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_max         22.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.720
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.720
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.720
_reflns_number_total             17582
_reflns_number_gt                5403
_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. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 2-fold positional disorder was modelled with geometric and anisotropic
 displacement parameter restraints for the disordered atoms and those
 immediately attached to them. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17582
_refine_ls_number_parameters     1767
_refine_ls_number_restraints     1036
_refine_ls_R_factor_all          0.2687
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_restrained_S_all      0.795
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.80851(10) 0.42396(9) 0.35882(8) 0.0337(5) Uani 1 1 d . . . . .
Zn2 Zn 0.61235(10) 0.37505(8) 0.32569(8) 0.0320(5) Uani 1 1 d . . . . .
Zn3 Zn 0.69532(10) 0.26602(8) 0.29842(8) 0.0329(5) Uani 1 1 d . . . . .
Zn4 Zn 0.47320(10) 0.18885(9) 0.16600(8) 0.0340(5) Uani 1 1 d . . . . .
Zn5 Zn 0.43727(10) 0.32718(9) 0.19157(7) 0.0327(5) Uani 1 1 d . . . . .
Zn6 Zn 0.33703(10) 0.20487(9) 0.22737(8) 0.0354(5) Uani 1 1 d . . . . .
O19 O 0.4623(5) 0.2453(4) 0.2408(4) 0.035(3) Uani 1 1 d . . . . .
H19 H 0.5071 0.2516 0.2869 0.042 Uiso 1 1 calc R U . . .
O1 O 0.8085(5) 0.3318(4) 0.3828(4) 0.028(2) Uani 1 1 d . U . . .
C1 C 0.8664(8) 0.3132(7) 0.4362(7) 0.032(3) Uani 1 1 d . U . . .
C2 C 0.8819(8) 0.2488(7) 0.4346(6) 0.031(3) Uani 1 1 d . U . . .
C3 C 0.9429(8) 0.2314(7) 0.4871(6) 0.033(3) Uani 1 1 d . U . . .
H3 H 0.9540 0.1884 0.4823 0.040 Uiso 1 1 calc R U . . .
C4 C 0.9916(8) 0.2723(7) 0.5488(7) 0.034(3) Uani 1 1 d . U . . .
C5 C 0.9711(8) 0.3351(7) 0.5499(6) 0.036(4) Uani 1 1 d . U . . .
H5 H 1.0013 0.3653 0.5896 0.044 Uiso 1 1 calc R U . . .
C6 C 0.9107(8) 0.3566(7) 0.4982(6) 0.029(3) Uani 1 1 d . U . . .
C7 C 1.0632(9) 0.2551(8) 0.6050(7) 0.052(4) Uani 1 1 d D U . . .
C8 C 1.0768(16) 0.2943(11) 0.6724(9) 0.046(6) Uani 0.636(17) 1 d D U P A 1
H8A H 1.1238 0.2824 0.7085 0.069 Uiso 0.636(17) 1 calc R U P A 1
H8B H 1.0916 0.3427 0.6689 0.069 Uiso 0.636(17) 1 calc R U P A 1
H8C H 1.0236 0.2826 0.6826 0.069 Uiso 0.636(17) 1 calc R U P A 1
C9 C 1.0328(14) 0.1783(9) 0.6158(11) 0.052(6) Uani 0.636(17) 1 d D U P A 1
H9A H 1.0787 0.1658 0.6524 0.077 Uiso 0.636(17) 1 calc R U P A 1
H9B H 0.9806 0.1720 0.6272 0.077 Uiso 0.636(17) 1 calc R U P A 1
H9C H 1.0205 0.1498 0.5743 0.077 Uiso 0.636(17) 1 calc R U P A 1
C10 C 1.1467(13) 0.2613(14) 0.5908(12) 0.066(7) Uani 0.636(17) 1 d D U P A 1
H10A H 1.1903 0.2494 0.6296 0.098 Uiso 0.636(17) 1 calc R U P A 1
H10B H 1.1358 0.2308 0.5510 0.098 Uiso 0.636(17) 1 calc R U P A 1
H10C H 1.1675 0.3077 0.5827 0.098 Uiso 0.636(17) 1 calc R U P A 1
C8X C 1.048(3) 0.254(2) 0.6715(15) 0.058(9) Uani 0.364(17) 1 d D U P A 2
H8D H 1.0967 0.2426 0.7062 0.087 Uiso 0.364(17) 1 calc R U P A 2
H8E H 1.0425 0.2985 0.6848 0.087 Uiso 0.364(17) 1 calc R U P A 2
H8F H 0.9948 0.2205 0.6664 0.087 Uiso 0.364(17) 1 calc R U P A 2
C9X C 1.089(3) 0.1917(16) 0.5840(18) 0.063(10) Uani 0.364(17) 1 d D U P A 2
H9D H 1.1358 0.1820 0.6220 0.095 Uiso 0.364(17) 1 calc R U P A 2
H9E H 1.0390 0.1532 0.5711 0.095 Uiso 0.364(17) 1 calc R U P A 2
H9F H 1.1084 0.2001 0.5459 0.095 Uiso 0.364(17) 1 calc R U P A 2
C10X C 1.1469(19) 0.3133(16) 0.615(2) 0.055(9) Uani 0.364(17) 1 d D U P A 2
H10D H 1.1961 0.3045 0.6515 0.082 Uiso 0.364(17) 1 calc R U P A 2
H10E H 1.1595 0.3146 0.5733 0.082 Uiso 0.364(17) 1 calc R U P A 2
H10F H 1.1368 0.3567 0.6263 0.082 Uiso 0.364(17) 1 calc R U P A 2
C11 C 0.8835(9) 0.4177(7) 0.5081(7) 0.038(4) Uani 1 1 d . . . . .
H11A H 0.8222 0.4058 0.5043 0.046 Uiso 1 1 calc R U . . .
H11B H 0.9182 0.4403 0.5539 0.046 Uiso 1 1 calc R U . . .
O2 O 0.8937(5) 0.4629(5) 0.4597(4) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.8797(8) 0.5271(7) 0.4718(6) 0.039(4) Uani 1 1 d . . . . .
H12A H 0.8783 0.5526 0.4326 0.047 Uiso 1 1 calc R U . . .
H12B H 0.9282 0.5524 0.5115 0.047 Uiso 1 1 calc R U . . .
O3 O 0.7124(5) 0.4510(4) 0.3833(4) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.7145(8) 0.4859(7) 0.4384(7) 0.034(4) Uani 1 1 d . U . . .
C14 C 0.7970(8) 0.5214(7) 0.4840(7) 0.033(4) Uani 1 1 d . U . . .
C15 C 0.8004(8) 0.5545(7) 0.5429(7) 0.037(4) Uani 1 1 d . U . . .
H15 H 0.8548 0.5805 0.5720 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7295(9) 0.5519(7) 0.5616(7) 0.046(4) Uani 1 1 d . U . . .
C17 C 0.6504(8) 0.5173(6) 0.5136(6) 0.033(4) Uani 1 1 d . U . . .
H17 H 0.5990 0.5164 0.5224 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6445(8) 0.4856(6) 0.4559(6) 0.027(3) Uani 1 1 d . U . . .
C19 C 0.7338(9) 0.5858(8) 0.6296(7) 0.048(4) Uani 1 1 d . U . . .
C20 C 0.8269(8) 0.6174(7) 0.6742(7) 0.062(4) Uani 1 1 d . U . . .
H20A H 0.8537 0.6503 0.6503 0.093 Uiso 1 1 calc R U . . .
H20B H 0.8591 0.5823 0.6855 0.093 Uiso 1 1 calc R U . . .
H20C H 0.8278 0.6400 0.7156 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6818(8) 0.6394(7) 0.6182(7) 0.054(4) Uani 1 1 d . U . . .
H21A H 0.6822 0.6573 0.6614 0.080 Uiso 1 1 calc R U . . .
H21B H 0.6222 0.6194 0.5888 0.080 Uiso 1 1 calc R U . . .
H21C H 0.7075 0.6759 0.5970 0.080 Uiso 1 1 calc R U . . .
C22 C 0.6985(9) 0.5289(7) 0.6675(7) 0.064(4) Uani 1 1 d . U . . .
H22A H 0.7030 0.5480 0.7116 0.096 Uiso 1 1 calc R U . . .
H22B H 0.7324 0.4948 0.6735 0.096 Uiso 1 1 calc R U . . .
H22C H 0.6379 0.5080 0.6412 0.096 Uiso 1 1 calc R U . . .
C23 C 0.5540(8) 0.4536(7) 0.4054(6) 0.039(4) Uani 1 1 d . . . . .
H23A H 0.5113 0.4571 0.4266 0.047 Uiso 1 1 calc R U . . .
H23B H 0.5428 0.4799 0.3661 0.047 Uiso 1 1 calc R U . . .
O4 O 0.5408(5) 0.3849(5) 0.3823(4) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.5373(8) 0.3370(7) 0.4320(7) 0.043(4) Uani 1 1 d . . . . .
H24A H 0.4859 0.2995 0.4111 0.051 Uiso 1 1 calc R U . . .
H24B H 0.5288 0.3598 0.4699 0.051 Uiso 1 1 calc R U . . .
O5 O 0.6151(5) 0.2799(4) 0.3518(4) 0.028(2) Uani 1 1 d . . . . .
C25 C 0.6406(8) 0.2732(7) 0.4198(7) 0.028(4) Uani 1 1 d . . . . .
C26 C 0.6131(8) 0.3080(7) 0.4599(7) 0.025(4) Uani 1 1 d . U . . .
C27 C 0.6465(8) 0.3080(6) 0.5304(7) 0.035(4) Uani 1 1 d . U . . .
H27 H 0.6287 0.3342 0.5580 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7043(9) 0.2702(7) 0.5591(7) 0.036(4) Uani 1 1 d . U . . .
C29 C 0.7240(8) 0.2284(7) 0.5157(7) 0.038(4) Uani 1 1 d . . . . .
H29 H 0.7617 0.2001 0.5348 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6900(8) 0.2271(7) 0.4459(7) 0.030(4) Uani 1 1 d . U . . .
C31 C 0.7486(10) 0.2763(8) 0.6356(7) 0.045(4) Uani 1 1 d . . . . .
C32 C 0.6837(10) 0.2744(9) 0.6692(7) 0.096(7) Uani 1 1 d . . . . .
H32A H 0.6372 0.2336 0.6514 0.143 Uiso 1 1 calc R U . . .
H32B H 0.6596 0.3141 0.6603 0.143 Uiso 1 1 calc R U . . .
H32C H 0.7118 0.2742 0.7178 0.143 Uiso 1 1 calc R U . . .
C33 C 0.8159(11) 0.3392(9) 0.6577(8) 0.100(8) Uani 1 1 d . . . . .
H33A H 0.8438 0.3435 0.7067 0.151 Uiso 1 1 calc R U . . .
H33B H 0.7898 0.3774 0.6445 0.151 Uiso 1 1 calc R U . . .
H33C H 0.8589 0.3387 0.6367 0.151 Uiso 1 1 calc R U . . .
C34 C 0.7896(12) 0.2182(7) 0.6596(7) 0.090(7) Uani 1 1 d . . . . .
H34A H 0.8358 0.2183 0.6419 0.134 Uiso 1 1 calc R U . . .
H34B H 0.7458 0.1757 0.6437 0.134 Uiso 1 1 calc R U . . .
H34C H 0.8135 0.2231 0.7089 0.134 Uiso 1 1 calc R U . . .
C35 C 0.7030(8) 0.1738(7) 0.4046(6) 0.039(4) Uani 1 1 d . . . . .
H35A H 0.7397 0.1481 0.4358 0.047 Uiso 1 1 calc R U . . .
H35B H 0.6461 0.1425 0.3817 0.047 Uiso 1 1 calc R U . . .
O6 O 0.7410(5) 0.1929(4) 0.3539(4) 0.037(3) Uani 1 1 d . . . . .
C36 C 0.8320(8) 0.1977(7) 0.3750(6) 0.036(4) Uani 1 1 d . U . . .
H36A H 0.8520 0.2102 0.3373 0.044 Uiso 1 1 calc R U . . .
H36B H 0.8434 0.1532 0.3865 0.044 Uiso 1 1 calc R U . . .
C37 C 0.8696(9) 0.4836(6) 0.3082(6) 0.029(4) Uani 1 1 d . . . . .
C38 C 0.8372(9) 0.5287(7) 0.2669(7) 0.033(4) Uani 1 1 d . U . . .
F1 F 0.7594(4) 0.5410(4) 0.2619(3) 0.044(2) Uani 1 1 d . . . . .
C39 C 0.8784(10) 0.5663(8) 0.2284(7) 0.043(4) Uani 1 1 d . . . . .
F2 F 0.8414(5) 0.6092(4) 0.1865(4) 0.066(3) Uani 1 1 d . . . . .
C40 C 0.9589(10) 0.5605(8) 0.2337(7) 0.043(4) Uani 1 1 d . . . . .
F3 F 0.9989(5) 0.5964(4) 0.1956(4) 0.070(3) Uani 1 1 d . . . . .
C41 C 0.9942(11) 0.5171(9) 0.2739(9) 0.055(5) Uani 1 1 d . . . . .
F4 F 1.0763(5) 0.5118(4) 0.2814(4) 0.060(3) Uani 1 1 d . . . . .
C42 C 0.9499(10) 0.4805(7) 0.3131(7) 0.038(4) Uani 1 1 d . . . . .
F5 F 0.9912(5) 0.4374(4) 0.3502(4) 0.048(2) Uani 1 1 d . . . . .
O7 O 0.5305(5) 0.4005(4) 0.2469(4) 0.033(3) Uani 1 1 d . . . . .
O8 O 0.6953(5) 0.3611(4) 0.2751(4) 0.029(2) Uani 1 1 d . . . . .
C43 C 0.5776(8) 0.4458(6) 0.2148(6) 0.035(4) Uani 1 1 d . U . . .
H43A H 0.6197 0.4817 0.2493 0.042 Uiso 1 1 calc R U . . .
H43B H 0.5366 0.4675 0.1820 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6827(8) 0.3782(7) 0.2094(6) 0.031(3) Uani 1 1 d . U . . .
C45 C 0.6257(8) 0.4153(7) 0.1784(7) 0.034(3) Uani 1 1 d . U . . .
C46 C 0.6229(8) 0.4314(6) 0.1152(6) 0.031(4) Uani 1 1 d . U . . .
H46 H 0.5822 0.4564 0.0931 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6720(9) 0.4153(7) 0.0809(7) 0.035(4) Uani 1 1 d . . . . .
C48 C 0.7314(8) 0.3796(7) 0.1175(6) 0.039(4) Uani 1 1 d . U . . .
H48 H 0.7693 0.3684 0.0971 0.047 Uiso 1 1 calc R U . . .
C49 C 0.7398(8) 0.3594(6) 0.1804(6) 0.025(3) Uani 1 1 d . U . . .
C50 C 0.6740(8) 0.4382(7) 0.0150(6) 0.032(3) Uani 1 1 d . U . . .
C51 C 0.5980(8) 0.4700(7) -0.0173(6) 0.049(4) Uani 1 1 d . U . . .
H51A H 0.5438 0.4356 -0.0287 0.073 Uiso 1 1 calc R U . . .
H51B H 0.6026 0.4888 -0.0582 0.073 Uiso 1 1 calc R U . . .
H51C H 0.5990 0.5059 0.0143 0.073 Uiso 1 1 calc R U . . .
C52 C 0.6675(8) 0.3778(7) -0.0322(6) 0.048(4) Uani 1 1 d . U . . .
H52A H 0.7152 0.3566 -0.0112 0.072 Uiso 1 1 calc R U . . .
H52B H 0.6704 0.3933 -0.0748 0.072 Uiso 1 1 calc R U . . .
H52C H 0.6125 0.3452 -0.0407 0.072 Uiso 1 1 calc R U . . .
C53 C 0.7607(8) 0.4889(7) 0.0271(6) 0.047(4) Uani 1 1 d . U . . .
H53A H 0.7635 0.5298 0.0534 0.070 Uiso 1 1 calc R U . . .
H53B H 0.7654 0.5003 -0.0162 0.070 Uiso 1 1 calc R U . . .
H53C H 0.8083 0.4689 0.0518 0.070 Uiso 1 1 calc R U . . .
C54 C 0.8055(8) 0.3260(6) 0.2193(6) 0.030(3) Uani 1 1 d . U . . .
H54A H 0.8415 0.3200 0.1925 0.036 Uiso 1 1 calc R U . . .
H54B H 0.8434 0.3563 0.2603 0.036 Uiso 1 1 calc R U . . .
O9 O 0.7749(5) 0.2618(4) 0.2394(4) 0.029(2) Uani 1 1 d . U . . .
C55 C 0.7448(7) 0.2086(6) 0.1839(6) 0.027(3) Uani 1 1 d . U . . .
H55A H 0.7934 0.2033 0.1702 0.033 Uiso 1 1 calc R U . . .
H55B H 0.7004 0.2205 0.1447 0.033 Uiso 1 1 calc R U . . .
O10 O 0.6008(5) 0.1948(4) 0.2229(4) 0.028(2) Uani 1 1 d . U . . .
C56 C 0.6323(8) 0.1405(7) 0.2220(6) 0.027(3) Uani 1 1 d . U . . .
C57 C 0.7080(9) 0.1454(7) 0.2063(6) 0.034(3) Uani 1 1 d . U . . .
C58 C 0.7486(9) 0.0928(7) 0.2164(6) 0.037(3) Uani 1 1 d . U . . .
H58 H 0.7994 0.0975 0.2059 0.044 Uiso 1 1 calc R U . . .
C59 C 0.7198(9) 0.0332(7) 0.2412(6) 0.039(4) Uani 1 1 d . U . . .
C60 C 0.6405(9) 0.0287(7) 0.2510(6) 0.042(4) Uani 1 1 d . U . . .
H60 H 0.6148 -0.0125 0.2636 0.050 Uiso 1 1 calc R U . . .
C61 C 0.5988(8) 0.0790(7) 0.2436(6) 0.033(3) Uani 1 1 d . U . . .
C62 C 0.7674(11) -0.0216(8) 0.2572(8) 0.059(4) Uani 1 1 d . U . . .
C63 C 0.8449(9) -0.0102(7) 0.2344(7) 0.060(5) Uani 1 1 d . U . . .
H63A H 0.8719 -0.0484 0.2439 0.090 Uiso 1 1 calc R U . . .
H63B H 0.8867 0.0312 0.2586 0.090 Uiso 1 1 calc R U . . .
H63C H 0.8257 -0.0062 0.1860 0.090 Uiso 1 1 calc R U . . .
C64 C 0.7107(10) -0.0877(7) 0.2276(8) 0.081(5) Uani 1 1 d . U . . .
H64A H 0.6674 -0.0993 0.2490 0.122 Uiso 1 1 calc R U . . .
H64B H 0.7450 -0.1215 0.2346 0.122 Uiso 1 1 calc R U . . .
H64C H 0.6817 -0.0866 0.1793 0.122 Uiso 1 1 calc R U . . .
C65 C 0.8024(10) -0.0215(7) 0.3351(7) 0.079(5) Uani 1 1 d . U . . .
H65A H 0.7552 -0.0231 0.3521 0.119 Uiso 1 1 calc R U . . .
H65B H 0.8475 0.0196 0.3552 0.119 Uiso 1 1 calc R U . . .
H65C H 0.8264 -0.0609 0.3470 0.119 Uiso 1 1 calc R U . . .
C66 C 0.5136(8) 0.0698(7) 0.2545(6) 0.045(4) Uani 1 1 d . U . . .
H66A H 0.5009 0.0270 0.2740 0.054 Uiso 1 1 calc R U . . .
H66B H 0.5158 0.1073 0.2856 0.054 Uiso 1 1 calc R U . . .
O11 O 0.4490(5) 0.0688(5) 0.1904(4) 0.044(3) Uani 1 1 d . . . . .
C67 C 0.3653(8) 0.0368(6) 0.1915(6) 0.032(4) Uani 1 1 d . U . . .
H67A H 0.3545 0.0598 0.2280 0.038 Uiso 1 1 calc R U . . .
H67B H 0.3634 -0.0107 0.2004 0.038 Uiso 1 1 calc R U . . .
O12 O 0.3414(5) 0.1585(5) 0.1445(4) 0.037(3) Uani 1 1 d . . . . .
C68 C 0.2881(9) 0.1033(9) 0.1045(7) 0.039(4) Uani 1 1 d . . . . .
C69 C 0.2986(9) 0.0395(8) 0.1272(6) 0.033(4) Uani 1 1 d . . . . .
C70 C 0.2405(8) -0.0172(7) 0.0850(7) 0.038(4) Uani 1 1 d . . . . .
H70 H 0.2456 -0.0606 0.0980 0.045 Uiso 1 1 calc R U . . .
C71 C 0.1767(8) -0.0122(8) 0.0260(7) 0.038(4) Uani 1 1 d . . . . .
C72 C 0.1710(9) 0.0517(8) 0.0057(7) 0.041(4) Uani 1 1 d . . . . .
H72 H 0.1295 0.0550 -0.0366 0.049 Uiso 1 1 calc R U . . .
C73 C 0.2233(8) 0.1100(8) 0.0447(7) 0.032(4) Uani 1 1 d . . . . .
C74 C 0.1165(10) -0.0765(8) -0.0184(7) 0.056(4) Uani 1 1 d D U . . .
C75 C 0.1213(18) -0.0801(13) -0.0872(10) 0.076(8) Uani 0.636(17) 1 d D U P B 1
H75A H 0.1147 -0.0376 -0.1063 0.113 Uiso 0.636(17) 1 calc R U P B 1
H75B H 0.1773 -0.0879 -0.0844 0.113 Uiso 0.636(17) 1 calc R U P B 1
H75C H 0.0750 -0.1171 -0.1159 0.113 Uiso 0.636(17) 1 calc R U P B 1
C76 C 0.0206(12) -0.0724(11) -0.0273(12) 0.058(7) Uani 0.636(17) 1 d D U P B 1
H76A H 0.0147 -0.0700 0.0169 0.087 Uiso 0.636(17) 1 calc R U P B 1
H76B H 0.0084 -0.0322 -0.0491 0.087 Uiso 0.636(17) 1 calc R U P B 1
H76C H -0.0203 -0.1125 -0.0552 0.087 Uiso 0.636(17) 1 calc R U P B 1
C77 C 0.1265(17) -0.1410(10) 0.0132(12) 0.061(7) Uani 0.636(17) 1 d D U P B 1
H77A H 0.1231 -0.1372 0.0581 0.091 Uiso 0.636(17) 1 calc R U P B 1
H77B H 0.0802 -0.1785 -0.0148 0.091 Uiso 0.636(17) 1 calc R U P B 1
H77C H 0.1825 -0.1493 0.0167 0.091 Uiso 0.636(17) 1 calc R U P B 1
C75X C 0.177(2) -0.1076(19) -0.043(2) 0.064(9) Uani 0.364(17) 1 d D U P B 2
H75D H 0.2004 -0.0767 -0.0701 0.097 Uiso 0.364(17) 1 calc R U P B 2
H75E H 0.2237 -0.1157 -0.0042 0.097 Uiso 0.364(17) 1 calc R U P B 2
H75F H 0.1439 -0.1503 -0.0704 0.097 Uiso 0.364(17) 1 calc R U P B 2
C76X C 0.043(2) -0.062(2) -0.0801(18) 0.076(11) Uani 0.364(17) 1 d D U P B 2
H76D H 0.0688 -0.0296 -0.1053 0.114 Uiso 0.364(17) 1 calc R U P B 2
H76E H 0.0115 -0.1038 -0.1091 0.114 Uiso 0.364(17) 1 calc R U P B 2
H76F H 0.0041 -0.0429 -0.0646 0.114 Uiso 0.364(17) 1 calc R U P B 2
C77X C 0.082(3) -0.1257(19) 0.0226(18) 0.058(10) Uani 0.364(17) 1 d D U P B 2
H77D H 0.0432 -0.1074 0.0393 0.088 Uiso 0.364(17) 1 calc R U P B 2
H77E H 0.0503 -0.1682 -0.0055 0.088 Uiso 0.364(17) 1 calc R U P B 2
H77F H 0.1301 -0.1336 0.0607 0.088 Uiso 0.364(17) 1 calc R U P B 2
C78 C 0.2244(9) 0.1800(7) 0.0286(6) 0.039(4) Uani 1 1 d . U . . .
H78A H 0.2824 0.2013 0.0283 0.047 Uiso 1 1 calc R U . . .
H78B H 0.2157 0.2047 0.0653 0.047 Uiso 1 1 calc R U . . .
C79 C 0.1580(9) 0.1890(7) -0.0377(7) 0.036(3) Uani 1 1 d . U . . .
C80 C 0.0916(9) 0.2186(7) -0.0412(7) 0.042(4) Uani 1 1 d . U . . .
F6 F 0.0846(5) 0.2405(4) 0.0165(4) 0.064(3) Uani 1 1 d . U . . .
C81 C 0.0345(10) 0.2311(7) -0.1005(7) 0.048(4) Uani 1 1 d . U . . .
F7 F -0.0298(6) 0.2603(5) -0.1010(4) 0.077(3) Uani 1 1 d . U . . .
C82 C 0.0394(10) 0.2087(8) -0.1598(8) 0.054(4) Uani 1 1 d . U . . .
F8 F -0.0177(5) 0.2186(4) -0.2186(4) 0.075(3) Uani 1 1 d . U . . .
C83 C 0.1042(10) 0.1788(8) -0.1570(7) 0.050(4) Uani 1 1 d . U . . .
F9 F 0.1115(6) 0.1596(4) -0.2167(4) 0.074(3) Uani 1 1 d . U . . .
C84 C 0.1648(10) 0.1712(8) -0.0971(8) 0.049(4) Uani 1 1 d . U . . .
F10 F 0.2254(5) 0.1407(4) -0.1001(4) 0.060(3) Uani 1 1 d . U . . .
O13 O 0.4884(5) 0.1568(5) 0.0797(5) 0.039(3) Uani 1 1 d D . . . .
H13 H 0.536(4) 0.146(7) 0.096(6) 0.058 Uiso 1 1 d D U . . .
C85 C 0.5304(9) 0.2124(7) 0.0510(6) 0.041(4) Uani 1 1 d . U . . .
H85A H 0.5528 0.1940 0.0189 0.050 Uiso 1 1 calc R U . . .
H85B H 0.5798 0.2415 0.0873 0.050 Uiso 1 1 calc R U . . .
O14 O 0.4525(5) 0.2768(4) 0.1185(4) 0.033(2) Uani 1 1 d . U . . .
C86 C 0.4349(9) 0.2859(8) 0.0529(7) 0.040(4) Uani 1 1 d . U . . .
C87 C 0.4698(8) 0.2527(7) 0.0160(7) 0.032(3) Uani 1 1 d . U . . .
C88 C 0.4531(8) 0.2609(7) -0.0515(7) 0.038(4) Uani 1 1 d . U . . .
H88 H 0.4771 0.2363 -0.0758 0.045 Uiso 1 1 calc R U . . .
C89 C 0.4041(9) 0.3025(7) -0.0842(6) 0.031(4) Uani 1 1 d . . . . .
C90 C 0.3668(8) 0.3328(6) -0.0458(7) 0.034(4) Uani 1 1 d . . . . .
H90 H 0.3290 0.3603 -0.0670 0.041 Uiso 1 1 calc R U . . .
C91 C 0.3818(8) 0.3250(7) 0.0209(7) 0.031(3) Uani 1 1 d . U . . .
C92 C 0.3835(9) 0.3108(7) -0.1586(7) 0.040(4) Uani 1 1 d . . . . .
C93 C 0.2866(8) 0.2777(7) -0.1982(6) 0.055(5) Uani 1 1 d . . . . .
H93A H 0.2508 0.2953 -0.1776 0.082 Uiso 1 1 calc R U . . .
H93B H 0.2763 0.2288 -0.1971 0.082 Uiso 1 1 calc R U . . .
H93C H 0.2716 0.2881 -0.2450 0.082 Uiso 1 1 calc R U . . .
C94 C 0.4022(10) 0.3850(7) -0.1708(6) 0.054(5) Uani 1 1 d . . . . .
H94A H 0.4627 0.4065 -0.1451 0.081 Uiso 1 1 calc R U . . .
H94B H 0.3649 0.4075 -0.1563 0.081 Uiso 1 1 calc R U . . .
H94C H 0.3908 0.3886 -0.2188 0.081 Uiso 1 1 calc R U . . .
C95 C 0.4361(10) 0.2760(7) -0.1878(7) 0.059(5) Uani 1 1 d . . . . .
H95A H 0.4248 0.2852 -0.2347 0.089 Uiso 1 1 calc R U . . .
H95B H 0.4195 0.2273 -0.1858 0.089 Uiso 1 1 calc R U . . .
H95C H 0.4976 0.2929 -0.1616 0.089 Uiso 1 1 calc R U . . .
C96 C 0.3281(8) 0.3542(6) 0.0527(6) 0.036(4) Uani 1 1 d . . . . .
H96A H 0.3002 0.3855 0.0230 0.043 Uiso 1 1 calc R U . . .
H96B H 0.2819 0.3174 0.0566 0.043 Uiso 1 1 calc R U . . .
O15 O 0.3783(5) 0.3894(4) 0.1181(4) 0.036(3) Uani 1 1 d . . . . .
C97 C 0.3310(8) 0.4220(7) 0.1488(6) 0.034(4) Uani 1 1 d . U . . .
H97A H 0.3169 0.4608 0.1242 0.041 Uiso 1 1 calc R U . . .
H97B H 0.3687 0.4396 0.1956 0.041 Uiso 1 1 calc R U . . .
O16 O 0.3244(5) 0.2990(4) 0.2080(4) 0.030(2) Uani 1 1 d . U . . .
C98 C 0.2505(8) 0.3178(7) 0.1799(5) 0.023(3) Uani 1 1 d . U . . .
C99 C 0.2493(8) 0.3771(7) 0.1498(6) 0.029(3) Uani 1 1 d . U . . .
C100 C 0.1735(8) 0.3957(7) 0.1202(6) 0.036(4) Uani 1 1 d . U . . .
H100 H 0.1751 0.4360 0.0989 0.043 Uiso 1 1 calc R U . . .
C101 C 0.0937(8) 0.3586(7) 0.1196(6) 0.030(4) Uani 1 1 d . U . . .
C102 C 0.0963(9) 0.3013(7) 0.1517(7) 0.041(4) Uani 1 1 d . . . . .
H102 H 0.0440 0.2743 0.1531 0.049 Uiso 1 1 calc R U . . .
C103 C 0.1695(9) 0.2820(7) 0.1813(6) 0.030(4) Uani 1 1 d . U . . .
C104 C 0.0101(9) 0.3826(7) 0.0881(8) 0.056(4) Uani 1 1 d D U . . .
C105 C -0.0686(13) 0.3199(10) 0.0600(13) 0.049(6) Uani 0.64(3) 1 d D U P C 1
H10G H -0.0607 0.2929 0.0250 0.074 Uiso 0.64(3) 1 calc R U P C 1
H10H H -0.0722 0.2925 0.0966 0.074 Uiso 0.64(3) 1 calc R U P C 1
H10I H -0.1220 0.3351 0.0409 0.074 Uiso 0.64(3) 1 calc R U P C 1
C106 C -0.0084(17) 0.4205(15) 0.1414(12) 0.076(7) Uani 0.64(3) 1 d D U P C 1
H10J H -0.0059 0.3935 0.1792 0.114 Uiso 0.64(3) 1 calc R U P C 1
H10K H 0.0348 0.4634 0.1573 0.114 Uiso 0.64(3) 1 calc R U P C 1
H10L H -0.0660 0.4292 0.1223 0.114 Uiso 0.64(3) 1 calc R U P C 1
C107 C 0.0074(17) 0.4216(14) 0.0268(12) 0.065(6) Uani 0.64(3) 1 d D U P C 1
H10M H 0.0197 0.3950 -0.0060 0.097 Uiso 0.64(3) 1 calc R U P C 1
H10N H -0.0500 0.4304 0.0062 0.097 Uiso 0.64(3) 1 calc R U P C 1
H10O H 0.0508 0.4645 0.0412 0.097 Uiso 0.64(3) 1 calc R U P C 1
C15X C -0.076(2) 0.339(2) 0.088(3) 0.094(12) Uani 0.36(3) 1 d D U P C 2
H15A H -0.0818 0.2925 0.0714 0.141 Uiso 0.36(3) 1 calc R U P C 2
H15B H -0.0761 0.3403 0.1341 0.141 Uiso 0.36(3) 1 calc R U P C 2
H15C H -0.1235 0.3563 0.0591 0.141 Uiso 0.36(3) 1 calc R U P C 2
C16X C 0.025(3) 0.4558(15) 0.114(2) 0.072(11) Uani 0.36(3) 1 d D U P C 2
H16A H 0.0805 0.4812 0.1124 0.108 Uiso 0.36(3) 1 calc R U P C 2
H16B H -0.0214 0.4747 0.0848 0.108 Uiso 0.36(3) 1 calc R U P C 2
H16C H 0.0259 0.4587 0.1598 0.108 Uiso 0.36(3) 1 calc R U P C 2
C17X C 0.002(3) 0.381(3) 0.0123(11) 0.065(11) Uani 0.36(3) 1 d D U P C 2
H17A H -0.0077 0.3349 -0.0063 0.098 Uiso 0.36(3) 1 calc R U P C 2
H17B H -0.0465 0.4002 -0.0130 0.098 Uiso 0.36(3) 1 calc R U P C 2
H17C H 0.0554 0.4084 0.0089 0.098 Uiso 0.36(3) 1 calc R U P C 2
C108 C 0.1661(8) 0.2229(8) 0.2204(7) 0.046(5) Uani 1 1 d . . . . .
H10P H 0.1993 0.2381 0.2685 0.056 Uiso 1 1 calc R U . . .
H10Q H 0.1055 0.2036 0.2157 0.056 Uiso 1 1 calc R U . . .
O17 O 0.2007(6) 0.1702(5) 0.1991(4) 0.040(3) Uani 1 1 d . . . . .
C109 C 0.1800(9) 0.1067(7) 0.2239(7) 0.045(4) Uani 1 1 d . . . . .
H10R H 0.2034 0.0742 0.2048 0.054 Uiso 1 1 calc R U . . .
H10S H 0.1164 0.0902 0.2073 0.054 Uiso 1 1 calc R U . . .
O18 O 0.3548(6) 0.1710(5) 0.3120(4) 0.043(3) Uani 1 1 d . . . . .
C110 C 0.2984(10) 0.1393(8) 0.3376(8) 0.046(5) Uani 1 1 d . . . . .
C111 C 0.2137(10) 0.1076(7) 0.2997(7) 0.041(4) Uani 1 1 d . . . . .
C112 C 0.1596(10) 0.0733(8) 0.3308(8) 0.060(5) Uani 1 1 d . . . . .
H112 H 0.1008 0.0543 0.3045 0.072 Uiso 1 1 calc R U . . .
C113 C 0.1883(11) 0.0659(9) 0.3977(9) 0.068(6) Uani 1 1 d . . . . .
C114 C 0.2725(10) 0.0981(8) 0.4351(7) 0.053(5) Uani 1 1 d . . . . .
H114 H 0.2936 0.0944 0.4821 0.063 Uiso 1 1 calc R U . . .
C115 C 0.3266(10) 0.1350(7) 0.4072(9) 0.058(5) Uani 1 1 d . . . . .
C116 C 0.1305(12) 0.0259(11) 0.4318(10) 0.084(7) Uani 1 1 d . . . . .
C117 C 0.1237(13) 0.0710(11) 0.4892(10) 0.132(9) Uani 1 1 d . . . . .
H11C H 0.0949 0.1063 0.4698 0.198 Uiso 1 1 calc R U . . .
H11D H 0.1816 0.0916 0.5211 0.198 Uiso 1 1 calc R U . . .
H11E H 0.0901 0.0433 0.5126 0.198 Uiso 1 1 calc R U . . .
C118 C 0.1696(11) -0.0292(9) 0.4661(10) 0.119(9) Uani 1 1 d . . . . .
H11F H 0.1453 -0.0434 0.5007 0.179 Uiso 1 1 calc R U . . .
H11G H 0.2322 -0.0123 0.4870 0.179 Uiso 1 1 calc R U . . .
H11H H 0.1566 -0.0675 0.4329 0.179 Uiso 1 1 calc R U . . .
C119 C 0.0406(11) -0.0017(10) 0.3858(9) 0.129(9) Uani 1 1 d . . . . .
H11I H 0.0392 -0.0376 0.3541 0.194 Uiso 1 1 calc R U . . .
H11J H 0.0184 0.0342 0.3610 0.194 Uiso 1 1 calc R U . . .
H11K H 0.0047 -0.0198 0.4120 0.194 Uiso 1 1 calc R U . . .
C120 C 0.4176(9) 0.1705(8) 0.4503(7) 0.060(5) Uani 1 1 d . U . . .
H12C H 0.4505 0.1827 0.4201 0.072 Uiso 1 1 calc R U . . .
H12D H 0.4152 0.2131 0.4717 0.072 Uiso 1 1 calc R U . . .
C121 C 0.4673(10) 0.1354(9) 0.5034(9) 0.072(4) Uani 1 1 d . U . . .
C122 C 0.5259(12) 0.0972(10) 0.4964(12) 0.089(5) Uani 1 1 d . U . . .
F11 F 0.5287(6) 0.0967(5) 0.4320(6) 0.110(4) Uani 1 1 d . U . . .
C123 C 0.5741(15) 0.0663(12) 0.5446(14) 0.118(6) Uani 1 1 d . U . . .
F12 F 0.6266(8) 0.0336(7) 0.5291(8) 0.172(5) Uani 1 1 d . U . . .
C124 C 0.5625(15) 0.0699(12) 0.6066(14) 0.123(6) Uani 1 1 d . U . . .
F13 F 0.6098(8) 0.0373(6) 0.6526(7) 0.179(6) Uani 1 1 d . U . . .
C125 C 0.5120(15) 0.1047(11) 0.6156(12) 0.114(6) Uani 1 1 d . U . . .
F14 F 0.5039(8) 0.1067(6) 0.6789(6) 0.159(5) Uani 1 1 d . U . . .
C126 C 0.4636(13) 0.1369(11) 0.5678(11) 0.092(5) Uani 1 1 d . U . . .
F15 F 0.4143(7) 0.1731(6) 0.5845(5) 0.109(4) Uani 1 1 d . U . . .
N1 N 0.5789(11) 0.0518(9) 0.0621(8) 0.120(7) Uani 1 1 d D U . . .
C127 C 0.6100(16) 0.0103(12) 0.0524(14) 0.165(12) Uani 1 1 d D U . . .
C128 C 0.6414(10) -0.0451(8) 0.0301(8) 0.089(6) Uani 1 1 d D U . . .
H12E H 0.6498 -0.0363 -0.0125 0.133 Uiso 1 1 calc R U . . .
H12F H 0.5988 -0.0878 0.0239 0.133 Uiso 1 1 calc R U . . .
H12G H 0.6963 -0.0478 0.0642 0.133 Uiso 1 1 calc R U . . .
N2 N 0.5005(9) 0.6138(7) 0.4191(7) 0.080(5) Uani 1 1 d D U . . .
C129 C 0.5646(10) 0.6325(9) 0.4131(8) 0.073(6) Uani 1 1 d D U . . .
C130 C 0.6496(11) 0.6540(9) 0.4082(11) 0.144(10) Uani 1 1 d D U . . .
H13A H 0.6824 0.6200 0.4240 0.216 Uiso 1 1 calc R U . . .
H13B H 0.6802 0.6969 0.4360 0.216 Uiso 1 1 calc R U . . .
H13C H 0.6434 0.6597 0.3612 0.216 Uiso 1 1 calc R U . . .
N3 N 0.350(2) -0.1773(18) 0.0515(17) 0.159(16) Uani 0.5 1 d D U P . .
C131 C 0.401(3) -0.1421(18) 0.0978(18) 0.154(17) Uani 0.5 1 d D U P . .
C132 C 0.4606(18) -0.0758(17) 0.1225(18) 0.133(17) Uani 0.5 1 d D U P . .
H13D H 0.4908 -0.0738 0.1711 0.199 Uiso 0.5 1 calc R U P . .
H13E H 0.5027 -0.0684 0.0998 0.199 Uiso 0.5 1 calc R U P . .
H13F H 0.4279 -0.0409 0.1132 0.199 Uiso 0.5 1 calc R U P . .
N4 N 0.709(2) 0.1558(15) 0.8069(14) 0.108(10) Uani 0.5 1 d D U P . .
C133 C 0.736(3) 0.2055(17) 0.8404(19) 0.113(13) Uani 0.5 1 d D U P . .
C134 C 0.774(3) 0.2735(17) 0.8753(18) 0.138(14) Uani 0.5 1 d D U P . .
H13G H 0.7531 0.2789 0.9120 0.207 Uiso 0.5 1 calc R U P . .
H13H H 0.7589 0.3066 0.8436 0.207 Uiso 0.5 1 calc R U P . .
H13I H 0.8374 0.2805 0.8937 0.207 Uiso 0.5 1 calc R U P . .
N5 N 0.0376(16) -0.0552(14) 0.1708(14) 0.222(13) Uani 1 1 d D U . . .
C135 C 0.1024(17) -0.0617(11) 0.2075(12) 0.132(11) Uani 1 1 d D U . . .
C136 C 0.1861(16) -0.0707(13) 0.2524(13) 0.223(15) Uani 1 1 d D U . . .
H13J H 0.2087 -0.0985 0.2279 0.335 Uiso 1 1 calc R U . . .
H13K H 0.1787 -0.0930 0.2910 0.335 Uiso 1 1 calc R U . . .
H13L H 0.2267 -0.0267 0.2682 0.335 Uiso 1 1 calc R U . . .
N6 N -0.0333(13) 0.2249(12) 0.2493(10) 0.137(8) Uani 1 1 d D U . . .
C137 C -0.0003(14) 0.2097(12) 0.3012(12) 0.114(9) Uani 1 1 d D U . . .
C138 C 0.0568(15) 0.2089(12) 0.3701(10) 0.180(12) Uani 1 1 d D U . . .
H13M H 0.1154 0.2112 0.3708 0.270 Uiso 1 1 calc R U . . .
H13N H 0.0362 0.1673 0.3876 0.270 Uiso 1 1 calc R U . . .
H13O H 0.0573 0.2477 0.3982 0.270 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.966(8) . ?
Zn1 C37 1.999(13) . ?
Zn1 O3 2.047(8) . ?
Zn1 O2 2.156(8) . ?
Zn1 O8 2.241(7) . ?
Zn1 Zn2 3.084(2) . ?
Zn2 O7 1.942(8) . ?
Zn2 O4 2.014(8) . ?
Zn2 O3 2.040(7) . ?
Zn2 O5 2.043(9) . ?
Zn2 O8 2.101(8) . ?
Zn2 Zn3 3.027(2) . ?
Zn3 O8 2.019(9) . ?
Zn3 O6 2.047(8) . ?
Zn3 O10 2.099(8) . ?
Zn3 O5 2.105(8) . ?
Zn3 O9 2.147(8) . ?
Zn3 O1 2.270(7) . ?
Zn4 O19 2.029(8) . ?
Zn4 O13 2.051(10) . ?
Zn4 O10 2.065(8) . ?
Zn4 O12 2.071(8) . ?
Zn4 O14 2.120(9) . ?
Zn4 Zn6 3.085(2) . ?
Zn4 Zn5 3.097(3) . ?
Zn5 O7 1.941(7) . ?
Zn5 O14 1.968(8) . ?
Zn5 O16 2.027(8) . ?
Zn5 O19 2.042(8) . ?
Zn5 O15 2.154(9) . ?
Zn5 Zn6 2.978(2) . ?
Zn6 O18 1.895(8) . ?
Zn6 O12 2.015(9) . ?
Zn6 O16 2.021(8) . ?
Zn6 O19 2.025(8) . ?
Zn6 O17 2.132(8) . ?
O1 C1 1.349(14) . ?
C1 C2 1.402(17) . ?
C1 C6 1.441(16) . ?
C2 C3 1.354(16) . ?
C2 C36 1.499(16) . ?
C3 C4 1.421(16) . ?
C4 C5 1.405(16) . ?
C4 C7 1.497(18) . ?
C5 C6 1.379(16) . ?
C6 C11 1.459(16) . ?
C7 C8X 1.523(18) . ?
C7 C10 1.527(16) . ?
C7 C8 1.548(16) . ?
C7 C9X 1.56(2) . ?
C7 C10X 1.592(18) . ?
C7 C9 1.594(19) . ?
C11 O2 1.428(13) . ?
O2 C12 1.418(14) . ?
C12 C14 1.494(17) . ?
O3 C13 1.347(14) . ?
C13 C18 1.359(16) . ?
C13 C14 1.427(16) . ?
C14 C15 1.388(16) . ?
C15 C16 1.382(17) . ?
C16 C17 1.404(15) . ?
C16 C19 1.563(18) . ?
C17 C18 1.338(15) . ?
C18 C23 1.533(16) . ?
C19 C20 1.525(16) . ?
C19 C21 1.526(18) . ?
C19 C22 1.560(17) . ?
C23 O4 1.424(14) . ?
O4 C24 1.467(13) . ?
C24 C26 1.477(17) . ?
O5 C25 1.380(14) . ?
C25 C26 1.357(16) . ?
C25 C30 1.397(17) . ?
C26 C27 1.412(16) . ?
C27 C28 1.369(17) . ?
C28 C29 1.412(17) . ?
C28 C31 1.531(17) . ?
C29 C30 1.396(16) . ?
C30 C35 1.485(17) . ?
C31 C33 1.468(17) . ?
C31 C32 1.498(18) . ?
C31 C34 1.518(18) . ?
C35 O6 1.455(13) . ?
O6 C36 1.434(13) . ?
C37 C42 1.348(18) . ?
C37 C38 1.360(17) . ?
C38 F1 1.367(14) . ?
C38 C39 1.393(17) . ?
C39 F2 1.362(16) . ?
C39 C40 1.363(19) . ?
C40 C41 1.340(19) . ?
C40 F3 1.356(14) . ?
C41 F4 1.376(17) . ?
C41 C42 1.424(19) . ?
C42 F5 1.348(15) . ?
O7 C43 1.430(12) . ?
O8 C44 1.405(13) . ?
C43 C45 1.514(17) . ?
C44 C45 1.360(17) . ?
C44 C49 1.424(17) . ?
C45 C46 1.379(16) . ?
C46 C47 1.363(17) . ?
C47 C48 1.401(17) . ?
C47 C50 1.497(17) . ?
C48 C49 1.380(15) . ?
C49 C54 1.455(16) . ?
C50 C51 1.529(16) . ?
C50 C52 1.535(16) . ?
C50 C53 1.542(15) . ?
C54 O9 1.437(12) . ?
O9 C55 1.460(12) . ?
C55 C57 1.474(15) . ?
O10 C56 1.336(14) . ?
C56 C57 1.418(17) . ?
C56 C61 1.420(16) . ?
C57 C58 1.381(17) . ?
C58 C59 1.397(16) . ?
C59 C60 1.415(18) . ?
C59 C62 1.499(19) . ?
C60 C61 1.355(17) . ?
C61 C66 1.513(17) . ?
C62 C64 1.463(17) . ?
C62 C63 1.526(19) . ?
C62 C65 1.558(19) . ?
C66 O11 1.426(13) . ?
O11 C67 1.439(13) . ?
C67 C69 1.459(16) . ?
O12 C68 1.346(14) . ?
C68 C73 1.402(17) . ?
C68 C69 1.429(18) . ?
C69 C70 1.407(16) . ?
C70 C71 1.373(16) . ?
C71 C72 1.400(17) . ?
C71 C74 1.541(18) . ?
C72 C73 1.378(16) . ?
C73 C78 1.477(16) . ?
C74 C75 1.495(16) . ?
C74 C77X 1.499(18) . ?
C74 C77 1.510(16) . ?
C74 C75X 1.532(19) . ?
C74 C76X 1.56(3) . ?
C74 C76 1.60(2) . ?
C78 C79 1.520(17) . ?
C79 C84 1.359(17) . ?
C79 C80 1.372(18) . ?
C80 F6 1.350(14) . ?
C80 C81 1.373(18) . ?
C81 F7 1.350(16) . ?
C81 C82 1.368(18) . ?
C82 F8 1.347(15) . ?
C82 C83 1.355(19) . ?
C83 C84 1.374(18) . ?
C83 F9 1.374(15) . ?
C84 F10 1.332(16) . ?
O13 C85 1.467(14) . ?
C85 C87 1.472(17) . ?
O14 C86 1.349(14) . ?
C86 C91 1.354(18) . ?
C86 C87 1.377(18) . ?
C87 C88 1.387(16) . ?
C88 C89 1.356(17) . ?
C89 C90 1.398(17) . ?
C89 C92 1.523(17) . ?
C90 C91 1.373(16) . ?
C91 C96 1.512(17) . ?
C92 C95 1.524(17) . ?
C92 C94 1.530(16) . ?
C92 C93 1.557(17) . ?
C96 O15 1.438(13) . ?
O15 C97 1.442(14) . ?
C97 C99 1.496(15) . ?
O16 C98 1.337(14) . ?
C98 C99 1.385(16) . ?
C98 C103 1.422(16) . ?
C99 C100 1.367(16) . ?
C100 C101 1.399(16) . ?
C101 C102 1.371(16) . ?
C101 C104 1.541(18) . ?
C102 C103 1.337(17) . ?
C103 C108 1.485(16) . ?
C104 C106 1.51(2) . ?
C104 C16X 1.52(2) . ?
C104 C15X 1.534(18) . ?
C104 C107 1.536(16) . ?
C104 C17X 1.571(18) . ?
C104 C105 1.573(16) . ?
C108 O17 1.464(15) . ?
O17 C109 1.431(14) . ?
C109 C111 1.513(17) . ?
O18 C110 1.317(14) . ?
C110 C111 1.387(17) . ?
C110 C115 1.405(19) . ?
C111 C112 1.389(17) . ?
C112 C113 1.363(18) . ?
C113 C114 1.381(18) . ?
C113 C116 1.52(2) . ?
C114 C115 1.362(17) . ?
C115 C120 1.508(18) . ?
C116 C119 1.48(2) . ?
C116 C118 1.51(2) . ?
C116 C117 1.57(2) . ?
C120 C121 1.47(2) . ?
C121 C126 1.39(2) . ?
C121 C122 1.43(2) . ?
C122 C123 1.34(3) . ?
C122 F11 1.39(2) . ?
C123 F12 1.34(3) . ?
C123 C124 1.40(3) . ?
C124 C125 1.28(3) . ?
C124 F13 1.33(2) . ?
C125 C126 1.36(3) . ?
C125 F14 1.40(2) . ?
C126 F15 1.35(2) . ?
N1 C127 1.142(16) . ?
C127 C128 1.486(16) . ?
N2 C129 1.124(13) . ?
C129 C130 1.454(15) . ?
N3 C131 1.165(18) . ?
C131 C132 1.467(19) . ?
N4 C133 1.140(18) . ?
C133 C134 1.467(18) . ?
N5 C135 1.148(17) . ?
C135 C136 1.471(17) . ?
N6 C137 1.140(16) . ?
C137 C138 1.459(17) . ?

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 C37 132.8(5) . . ?
O1 Zn1 O3 106.5(3) . . ?
C37 Zn1 O3 120.1(5) . . ?
O1 Zn1 O2 89.9(3) . . ?
C37 Zn1 O2 98.9(4) . . ?
O3 Zn1 O2 87.3(3) . . ?
O1 Zn1 O8 76.7(3) . . ?
C37 Zn1 O8 101.7(4) . . ?
O3 Zn1 O8 81.7(3) . . ?
O2 Zn1 O8 159.4(3) . . ?
O1 Zn1 Zn2 83.0(2) . . ?
C37 Zn1 Zn2 127.9(4) . . ?
O3 Zn1 Zn2 40.9(2) . . ?
O2 Zn1 Zn2 120.7(2) . . ?
O8 Zn1 Zn2 42.9(2) . . ?
O7 Zn2 O4 92.4(4) . . ?
O7 Zn2 O3 116.0(3) . . ?
O4 Zn2 O3 92.5(3) . . ?
O7 Zn2 O5 127.0(3) . . ?
O4 Zn2 O5 90.5(4) . . ?
O3 Zn2 O5 116.8(3) . . ?
O7 Zn2 O8 93.5(3) . . ?
O4 Zn2 O8 174.2(4) . . ?
O3 Zn2 O8 85.4(3) . . ?
O5 Zn2 O8 85.6(3) . . ?
O7 Zn2 Zn3 115.3(3) . . ?
O4 Zn2 Zn3 134.4(3) . . ?
O3 Zn2 Zn3 105.1(2) . . ?
O5 Zn2 Zn3 43.9(2) . . ?
O8 Zn2 Zn3 41.7(2) . . ?
O7 Zn2 Zn1 121.1(2) . . ?
O4 Zn2 Zn1 129.8(2) . . ?
O3 Zn2 Zn1 41.1(2) . . ?
O5 Zn2 Zn1 95.8(2) . . ?
O8 Zn2 Zn1 46.6(2) . . ?
Zn3 Zn2 Zn1 66.56(5) . . ?
O8 Zn3 O6 155.5(3) . . ?
O8 Zn3 O10 112.0(3) . . ?
O6 Zn3 O10 92.4(3) . . ?
O8 Zn3 O5 86.1(3) . . ?
O6 Zn3 O5 94.7(4) . . ?
O10 Zn3 O5 96.0(3) . . ?
O8 Zn3 O9 87.8(3) . . ?
O6 Zn3 O9 91.4(3) . . ?
O10 Zn3 O9 85.1(3) . . ?
O5 Zn3 O9 173.8(4) . . ?
O8 Zn3 O1 75.0(3) . . ?
O6 Zn3 O1 80.5(3) . . ?
O10 Zn3 O1 171.9(4) . . ?
O5 Zn3 O1 88.4(3) . . ?
O9 Zn3 O1 91.2(3) . . ?
O8 Zn3 Zn2 43.8(2) . . ?
O6 Zn3 Zn2 132.7(3) . . ?
O10 Zn3 Zn2 107.9(3) . . ?
O5 Zn3 Zn2 42.3(2) . . ?
O9 Zn3 Zn2 131.5(2) . . ?
O1 Zn3 Zn2 79.9(2) . . ?
O19 Zn4 O13 164.2(4) . . ?
O19 Zn4 O10 90.0(3) . . ?
O13 Zn4 O10 92.3(3) . . ?
O19 Zn4 O12 80.1(3) . . ?
O13 Zn4 O12 103.7(3) . . ?
O10 Zn4 O12 154.1(3) . . ?
O19 Zn4 O14 79.5(3) . . ?
O13 Zn4 O14 85.2(4) . . ?
O10 Zn4 O14 113.6(3) . . ?
O12 Zn4 O14 88.3(3) . . ?
O19 Zn4 Zn6 40.4(2) . . ?
O13 Zn4 Zn6 143.4(2) . . ?
O10 Zn4 Zn6 123.3(2) . . ?
O12 Zn4 Zn6 40.3(2) . . ?
O14 Zn4 Zn6 87.2(2) . . ?
O19 Zn4 Zn5 40.6(2) . . ?
O13 Zn4 Zn5 124.1(3) . . ?
O10 Zn4 Zn5 106.8(2) . . ?
O12 Zn4 Zn5 81.0(3) . . ?
O14 Zn4 Zn5 38.9(2) . . ?
Zn6 Zn4 Zn5 57.59(5) . . ?
O7 Zn5 O14 119.6(4) . . ?
O7 Zn5 O16 122.0(4) . . ?
O14 Zn5 O16 118.4(3) . . ?
O7 Zn5 O19 103.1(3) . . ?
O14 Zn5 O19 82.9(3) . . ?
O16 Zn5 O19 82.5(3) . . ?
O7 Zn5 O15 94.9(3) . . ?
O14 Zn5 O15 87.6(4) . . ?
O16 Zn5 O15 88.6(3) . . ?
O19 Zn5 O15 161.9(3) . . ?
O7 Zn5 Zn6 131.6(2) . . ?
O14 Zn5 Zn6 93.1(2) . . ?
O16 Zn5 Zn6 42.5(2) . . ?
O19 Zn5 Zn6 42.7(2) . . ?
O15 Zn5 Zn6 123.1(2) . . ?
O7 Zn5 Zn4 120.1(3) . . ?
O14 Zn5 Zn4 42.6(3) . . ?
O16 Zn5 Zn4 101.3(3) . . ?
O19 Zn5 Zn4 40.3(2) . . ?
O15 Zn5 Zn4 127.8(3) . . ?
Zn6 Zn5 Zn4 61.01(5) . . ?
O18 Zn6 O12 126.6(4) . . ?
O18 Zn6 O16 125.2(4) . . ?
O12 Zn6 O16 107.8(4) . . ?
O18 Zn6 O19 97.7(4) . . ?
O12 Zn6 O19 81.6(3) . . ?
O16 Zn6 O19 83.1(3) . . ?
O18 Zn6 O17 91.2(4) . . ?
O12 Zn6 O17 94.2(4) . . ?
O16 Zn6 O17 90.6(4) . . ?
O19 Zn6 O17 171.0(4) . . ?
O18 Zn6 Zn5 129.4(3) . . ?
O12 Zn6 Zn5 85.0(2) . . ?
O16 Zn6 Zn5 42.7(2) . . ?
O19 Zn6 Zn5 43.2(2) . . ?
O17 Zn6 Zn5 128.8(3) . . ?
O18 Zn6 Zn4 113.7(3) . . ?
O12 Zn6 Zn4 41.6(2) . . ?
O16 Zn6 Zn4 101.9(2) . . ?
O19 Zn6 Zn4 40.5(2) . . ?
O17 Zn6 Zn4 135.9(3) . . ?
Zn5 Zn6 Zn4 61.40(5) . . ?
Zn6 O19 Zn4 99.1(3) . . ?
Zn6 O19 Zn5 94.2(4) . . ?
Zn4 O19 Zn5 99.1(3) . . ?
C1 O1 Zn1 126.5(8) . . ?
C1 O1 Zn3 129.0(8) . . ?
Zn1 O1 Zn3 104.5(4) . . ?
O1 C1 C2 120.6(12) . . ?
O1 C1 C6 122.0(13) . . ?
C2 C1 C6 117.3(13) . . ?
C3 C2 C1 120.4(13) . . ?
C3 C2 C36 118.5(13) . . ?
C1 C2 C36 121.1(12) . . ?
C2 C3 C4 125.3(14) . . ?
C5 C4 C3 112.5(13) . . ?
C5 C4 C7 121.9(13) . . ?
C3 C4 C7 125.3(14) . . ?
C6 C5 C4 125.4(13) . . ?
C5 C6 C1 118.7(14) . . ?
C5 C6 C11 121.2(13) . . ?
C1 C6 C11 119.7(13) . . ?
C4 C7 C8X 113(2) . . ?
C4 C7 C10 114.0(14) . . ?
C4 C7 C8 110.8(14) . . ?
C10 C7 C8 113.0(15) . . ?
C4 C7 C9X 111.8(18) . . ?
C8X C7 C9X 114.9(19) . . ?
C4 C7 C10X 106.1(18) . . ?
C8X C7 C10X 107(2) . . ?
C9X C7 C10X 102.3(16) . . ?
C4 C7 C9 107.9(12) . . ?
C10 C7 C9 106.2(14) . . ?
C8 C7 C9 104.2(12) . . ?
O2 C11 C6 111.2(11) . . ?
C12 O2 C11 114.3(10) . . ?
C12 O2 Zn1 106.5(7) . . ?
C11 O2 Zn1 112.7(7) . . ?
O2 C12 C14 111.5(11) . . ?
C13 O3 Zn2 125.1(7) . . ?
C13 O3 Zn1 131.3(7) . . ?
Zn2 O3 Zn1 98.0(3) . . ?
O3 C13 C18 124.6(12) . . ?
O3 C13 C14 117.2(12) . . ?
C18 C13 C14 118.0(13) . . ?
C15 C14 C13 117.8(13) . . ?
C15 C14 C12 117.7(12) . . ?
C13 C14 C12 124.4(12) . . ?
C16 C15 C14 124.0(13) . . ?
C15 C16 C17 114.8(12) . . ?
C15 C16 C19 124.1(13) . . ?
C17 C16 C19 121.0(12) . . ?
C18 C17 C16 122.8(12) . . ?
C17 C18 C13 122.6(13) . . ?
C17 C18 C23 117.8(12) . . ?
C13 C18 C23 119.4(12) . . ?
C20 C19 C21 109.3(12) . . ?
C20 C19 C22 106.7(12) . . ?
C21 C19 C22 111.1(11) . . ?
C20 C19 C16 111.0(11) . . ?
C21 C19 C16 111.4(12) . . ?
C22 C19 C16 107.3(12) . . ?
O4 C23 C18 114.8(11) . . ?
C23 O4 C24 115.5(10) . . ?
C23 O4 Zn2 111.2(7) . . ?
C24 O4 Zn2 117.8(7) . . ?
O4 C24 C26 116.6(10) . . ?
C25 O5 Zn2 115.8(8) . . ?
C25 O5 Zn3 119.9(8) . . ?
Zn2 O5 Zn3 93.7(3) . . ?
C26 C25 O5 120.1(13) . . ?
C26 C25 C30 120.4(13) . . ?
O5 C25 C30 119.3(13) . . ?
C25 C26 C27 120.7(13) . . ?
C25 C26 C24 121.7(12) . . ?
C27 C26 C24 116.7(12) . . ?
C28 C27 C26 120.3(13) . . ?
C27 C28 C29 117.7(12) . . ?
C27 C28 C31 120.4(14) . . ?
C29 C28 C31 121.9(14) . . ?
C30 C29 C28 122.4(14) . . ?
C29 C30 C25 117.3(13) . . ?
C29 C30 C35 118.1(14) . . ?
C25 C30 C35 124.4(12) . . ?
C33 C31 C32 110.7(15) . . ?
C33 C31 C34 108.5(15) . . ?
C32 C31 C34 105.0(13) . . ?
C33 C31 C28 109.3(12) . . ?
C32 C31 C28 110.3(13) . . ?
C34 C31 C28 112.9(13) . . ?
O6 C35 C30 119.2(12) . . ?
C36 O6 C35 114.8(9) . . ?
C36 O6 Zn3 117.0(7) . . ?
C35 O6 Zn3 114.5(8) . . ?
O6 C36 C2 112.0(11) . . ?
C42 C37 C38 114.3(13) . . ?
C42 C37 Zn1 119.8(11) . . ?
C38 C37 Zn1 125.9(12) . . ?
C37 C38 F1 120.3(13) . . ?
C37 C38 C39 124.9(14) . . ?
F1 C38 C39 114.8(13) . . ?
F2 C39 C40 119.2(14) . . ?
F2 C39 C38 122.0(14) . . ?
C40 C39 C38 118.8(15) . . ?
C41 C40 F3 122.2(15) . . ?
C41 C40 C39 118.8(15) . . ?
F3 C40 C39 119.0(15) . . ?
C40 C41 F4 119.7(15) . . ?
C40 C41 C42 120.2(16) . . ?
F4 C41 C42 119.9(15) . . ?
C37 C42 F5 122.4(14) . . ?
C37 C42 C41 122.8(14) . . ?
F5 C42 C41 114.5(14) . . ?
C43 O7 Zn5 118.5(7) . . ?
C43 O7 Zn2 108.6(7) . . ?
Zn5 O7 Zn2 115.4(4) . . ?
C44 O8 Zn3 121.8(8) . . ?
C44 O8 Zn2 122.3(8) . . ?
Zn3 O8 Zn2 94.6(3) . . ?
C44 O8 Zn1 117.7(7) . . ?
Zn3 O8 Zn1 103.8(4) . . ?
Zn2 O8 Zn1 90.5(3) . . ?
O7 C43 C45 116.1(11) . . ?
C45 C44 O8 122.4(13) . . ?
C45 C44 C49 122.5(13) . . ?
O8 C44 C49 114.8(12) . . ?
C44 C45 C46 116.4(13) . . ?
C44 C45 C43 121.8(13) . . ?
C46 C45 C43 121.1(13) . . ?
C47 C46 C45 127.1(14) . . ?
C46 C47 C48 112.8(13) . . ?
C46 C47 C50 126.7(13) . . ?
C48 C47 C50 120.1(13) . . ?
C49 C48 C47 125.8(14) . . ?
C48 C49 C44 115.2(13) . . ?
C48 C49 C54 124.9(12) . . ?
C44 C49 C54 119.7(12) . . ?
C47 C50 C51 109.6(11) . . ?
C47 C50 C52 109.7(11) . . ?
C51 C50 C52 109.2(11) . . ?
C47 C50 C53 109.0(10) . . ?
C51 C50 C53 111.0(11) . . ?
C52 C50 C53 108.3(10) . . ?
O9 C54 C49 116.3(10) . . ?
C54 O9 C55 111.4(9) . . ?
C54 O9 Zn3 113.0(7) . . ?
C55 O9 Zn3 118.3(6) . . ?
O9 C55 C57 108.6(10) . . ?
C56 O10 Zn4 118.7(8) . . ?
C56 O10 Zn3 107.0(7) . . ?
Zn4 O10 Zn3 133.5(5) . . ?
O10 C56 C57 119.8(12) . . ?
O10 C56 C61 122.4(12) . . ?
C57 C56 C61 117.4(14) . . ?
C58 C57 C56 119.5(14) . . ?
C58 C57 C55 121.6(12) . . ?
C56 C57 C55 118.8(13) . . ?
C57 C58 C59 124.4(14) . . ?
C58 C59 C60 113.8(14) . . ?
C58 C59 C62 124.4(13) . . ?
C60 C59 C62 121.7(14) . . ?
C61 C60 C59 124.4(14) . . ?
C60 C61 C56 120.1(13) . . ?
C60 C61 C66 121.1(13) . . ?
C56 C61 C66 118.7(13) . . ?
C64 C62 C59 111.7(14) . . ?
C64 C62 C63 109.1(14) . . ?
C59 C62 C63 112.6(13) . . ?
C64 C62 C65 108.6(13) . . ?
C59 C62 C65 107.4(13) . . ?
C63 C62 C65 107.3(14) . . ?
O11 C66 C61 107.0(10) . . ?
C66 O11 C67 110.2(9) . . ?
O11 C67 C69 110.2(10) . . ?
C68 O12 Zn6 130.4(8) . . ?
C68 O12 Zn4 125.9(9) . . ?
Zn6 O12 Zn4 98.1(4) . . ?
O12 C68 C73 120.0(15) . . ?
O12 C68 C69 117.2(13) . . ?
C73 C68 C69 122.8(14) . . ?
C70 C69 C68 115.8(13) . . ?
C70 C69 C67 124.6(14) . . ?
C68 C69 C67 119.5(12) . . ?
C71 C70 C69 122.7(14) . . ?
C70 C71 C72 118.7(14) . . ?
C70 C71 C74 119.8(14) . . ?
C72 C71 C74 121.3(13) . . ?
C73 C72 C71 122.5(14) . . ?
C72 C73 C68 117.2(15) . . ?
C72 C73 C78 127.7(13) . . ?
C68 C73 C78 114.9(13) . . ?
C75 C74 C77 111.3(18) . . ?
C77X C74 C75X 107(2) . . ?
C75 C74 C71 112.3(14) . . ?
C77X C74 C71 111.1(19) . . ?
C77 C74 C71 114.6(15) . . ?
C75X C74 C71 103.7(19) . . ?
C77X C74 C76X 112.2(19) . . ?
C75X C74 C76X 109.2(18) . . ?
C71 C74 C76X 113.0(19) . . ?
C75 C74 C76 106.9(14) . . ?
C77 C74 C76 104.5(14) . . ?
C71 C74 C76 106.4(14) . . ?
C73 C78 C79 116.4(12) . . ?
C84 C79 C80 116.3(14) . . ?
C84 C79 C78 120.8(14) . . ?
C80 C79 C78 122.8(13) . . ?
F6 C80 C79 118.8(13) . . ?
F6 C80 C81 117.6(14) . . ?
C79 C80 C81 123.5(15) . . ?
F7 C81 C82 120.0(14) . . ?
F7 C81 C80 120.9(14) . . ?
C82 C81 C80 118.8(15) . . ?
F8 C82 C83 122.1(15) . . ?
F8 C82 C81 119.8(15) . . ?
C83 C82 C81 118.1(15) . . ?
C82 C83 C84 122.3(15) . . ?
C82 C83 F9 117.8(14) . . ?
C84 C83 F9 119.8(15) . . ?
F10 C84 C79 121.8(14) . . ?
F10 C84 C83 117.3(14) . . ?
C79 C84 C83 120.7(15) . . ?
C85 O13 Zn4 112.2(8) . . ?
O13 C85 C87 111.3(11) . . ?
C86 O14 Zn5 131.6(9) . . ?
C86 O14 Zn4 128.2(9) . . ?
Zn5 O14 Zn4 98.4(3) . . ?
O14 C86 C91 122.7(14) . . ?
O14 C86 C87 119.3(14) . . ?
C91 C86 C87 118.0(14) . . ?
C86 C87 C88 120.9(15) . . ?
C86 C87 C85 118.4(13) . . ?
C88 C87 C85 120.5(13) . . ?
C89 C88 C87 122.6(14) . . ?
C88 C89 C90 114.7(12) . . ?
C88 C89 C92 123.3(13) . . ?
C90 C89 C92 121.8(14) . . ?
C91 C90 C89 123.6(14) . . ?
C86 C91 C90 120.1(14) . . ?
C86 C91 C96 122.7(13) . . ?
C90 C91 C96 116.7(14) . . ?
C89 C92 C95 111.4(13) . . ?
C89 C92 C94 111.5(11) . . ?
C95 C92 C94 108.1(12) . . ?
C89 C92 C93 109.5(11) . . ?
C95 C92 C93 107.1(11) . . ?
C94 C92 C93 109.0(12) . . ?
O15 C96 C91 112.6(11) . . ?
C96 O15 C97 114.8(10) . . ?
C96 O15 Zn5 114.3(8) . . ?
C97 O15 Zn5 104.9(7) . . ?
O15 C97 C99 114.1(11) . . ?
C98 O16 Zn6 126.5(8) . . ?
C98 O16 Zn5 129.5(7) . . ?
Zn6 O16 Zn5 94.7(4) . . ?
O16 C98 C99 120.8(12) . . ?
O16 C98 C103 124.0(13) . . ?
C99 C98 C103 115.1(13) . . ?
C100 C99 C98 120.7(13) . . ?
C100 C99 C97 118.7(12) . . ?
C98 C99 C97 120.7(12) . . ?
C99 C100 C101 123.5(13) . . ?
C102 C101 C100 115.1(13) . . ?
C102 C101 C104 122.9(13) . . ?
C100 C101 C104 122.0(13) . . ?
C103 C102 C101 122.8(14) . . ?
C102 C103 C98 122.7(14) . . ?
C102 C103 C108 118.1(13) . . ?
C98 C103 C108 119.1(13) . . ?
C16X C104 C15X 113(2) . . ?
C106 C104 C107 112.8(15) . . ?
C106 C104 C101 110.4(15) . . ?
C16X C104 C101 109.5(19) . . ?
C15X C104 C101 119(2) . . ?
C107 C104 C101 114.1(14) . . ?
C16X C104 C17X 106.6(17) . . ?
C15X C104 C17X 106(2) . . ?
C101 C104 C17X 101(2) . . ?
C106 C104 C105 105.2(13) . . ?
C107 C104 C105 104.3(15) . . ?
C101 C104 C105 109.4(14) . . ?
O17 C108 C103 113.5(12) . . ?
C109 O17 C108 114.8(10) . . ?
C109 O17 Zn6 110.1(8) . . ?
C108 O17 Zn6 109.2(7) . . ?
O17 C109 C111 115.3(11) . . ?
C110 O18 Zn6 130.0(9) . . ?
O18 C110 C111 124.1(14) . . ?
O18 C110 C115 118.1(14) . . ?
C111 C110 C115 117.8(14) . . ?
C110 C111 C112 120.0(14) . . ?
C110 C111 C109 120.9(13) . . ?
C112 C111 C109 119.0(14) . . ?
C113 C112 C111 122.1(15) . . ?
C112 C113 C114 117.3(14) . . ?
C112 C113 C116 122.5(15) . . ?
C114 C113 C116 120.1(16) . . ?
C115 C114 C113 122.4(14) . . ?
C114 C115 C110 120.1(15) . . ?
C114 C115 C120 120.6(16) . . ?
C110 C115 C120 119.3(14) . . ?
C119 C116 C118 110.9(18) . . ?
C119 C116 C113 113.6(15) . . ?
C118 C116 C113 110.2(17) . . ?
C119 C116 C117 105.4(18) . . ?
C118 C116 C117 105.2(16) . . ?
C113 C116 C117 111.1(17) . . ?
C121 C120 C115 118.6(13) . . ?
C126 C121 C122 112.2(19) . . ?
C126 C121 C120 123(2) . . ?
C122 C121 C120 124.9(19) . . ?
C123 C122 F11 123(3) . . ?
C123 C122 C121 126(3) . . ?
F11 C122 C121 111(2) . . ?
F12 C123 C122 118(3) . . ?
F12 C123 C124 126(3) . . ?
C122 C123 C124 116(3) . . ?
C125 C124 F13 126(3) . . ?
C125 C124 C123 120(3) . . ?
F13 C124 C123 114(3) . . ?
C124 C125 C126 125(3) . . ?
C124 C125 F14 117(2) . . ?
C126 C125 F14 118(3) . . ?
F15 C126 C125 119(2) . . ?
F15 C126 C121 120(2) . . ?
C125 C126 C121 121(3) . . ?
N1 C127 C128 172(3) . . ?
N2 C129 C130 177(2) . . ?
N3 C131 C132 147(4) . . ?
N4 C133 C134 171(5) . . ?
N5 C135 C136 178(3) . . ?
N6 C137 C138 164(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 -153.8(9) . . . . ?
Zn3 O1 C1 C2 22.5(17) . . . . ?
Zn1 O1 C1 C6 30.0(16) . . . . ?
Zn3 O1 C1 C6 -153.7(9) . . . . ?
O1 C1 C2 C3 177.0(11) . . . . ?
C6 C1 C2 C3 -6.6(19) . . . . ?
O1 C1 C2 C36 -2.8(19) . . . . ?
C6 C1 C2 C36 173.5(10) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C36 C2 C3 C4 -175.7(11) . . . . ?
C2 C3 C4 C5 -1.1(18) . . . . ?
C2 C3 C4 C7 -175.6(12) . . . . ?
C3 C4 C5 C6 0.2(19) . . . . ?
C7 C4 C5 C6 175.0(12) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 C5 C6 C11 169.5(12) . . . . ?
O1 C1 C6 C5 -178.0(11) . . . . ?
C2 C1 C6 C5 5.8(18) . . . . ?
O1 C1 C6 C11 9.7(18) . . . . ?
C2 C1 C6 C11 -166.6(12) . . . . ?
C5 C4 C7 C8X 63(2) . . . . ?
C3 C4 C7 C8X -123(2) . . . . ?
C5 C4 C7 C10 -100.4(19) . . . . ?
C3 C4 C7 C10 74(2) . . . . ?
C5 C4 C7 C8 28.4(19) . . . . ?
C3 C4 C7 C8 -157.5(15) . . . . ?
C5 C4 C7 C9X -165(2) . . . . ?
C3 C4 C7 C9X 9(2) . . . . ?
C5 C4 C7 C10X -54(2) . . . . ?
C3 C4 C7 C10X 120(2) . . . . ?
C5 C4 C7 C9 141.9(14) . . . . ?
C3 C4 C7 C9 -44.0(17) . . . . ?
C5 C6 C11 O2 125.8(12) . . . . ?
C1 C6 C11 O2 -62.1(15) . . . . ?
C6 C11 O2 C12 -171.8(10) . . . . ?
C6 C11 O2 Zn1 66.4(11) . . . . ?
C11 O2 C12 C14 -49.6(14) . . . . ?
Zn1 O2 C12 C14 75.4(11) . . . . ?
Zn2 O3 C13 C18 -14.3(19) . . . . ?
Zn1 O3 C13 C18 -162.1(10) . . . . ?
Zn2 O3 C13 C14 160.6(9) . . . . ?
Zn1 O3 C13 C14 12.8(18) . . . . ?
O3 C13 C14 C15 -176.5(12) . . . . ?
C18 C13 C14 C15 -1(2) . . . . ?
O3 C13 C14 C12 5(2) . . . . ?
C18 C13 C14 C12 -179.3(13) . . . . ?
O2 C12 C14 C15 125.4(13) . . . . ?
O2 C12 C14 C13 -56.6(18) . . . . ?
C13 C14 C15 C16 4(2) . . . . ?
C12 C14 C15 C16 -177.9(14) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C14 C15 C16 C19 176.4(14) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C19 C16 C17 C18 -177.4(14) . . . . ?
C16 C17 C18 C13 -2(2) . . . . ?
C16 C17 C18 C23 -176.0(12) . . . . ?
O3 C13 C18 C17 175.1(13) . . . . ?
C14 C13 C18 C17 0(2) . . . . ?
O3 C13 C18 C23 -11(2) . . . . ?
C14 C13 C18 C23 174.4(12) . . . . ?
C15 C16 C19 C20 -4(2) . . . . ?
C17 C16 C19 C20 177.6(13) . . . . ?
C15 C16 C19 C21 118.0(16) . . . . ?
C17 C16 C19 C21 -60.5(19) . . . . ?
C15 C16 C19 C22 -120.2(16) . . . . ?
C17 C16 C19 C22 61.4(17) . . . . ?
C17 C18 C23 O4 -128.3(13) . . . . ?
C13 C18 C23 O4 57.3(16) . . . . ?
C18 C23 O4 C24 70.4(13) . . . . ?
C18 C23 O4 Zn2 -67.3(11) . . . . ?
C23 O4 C24 C26 -106.5(13) . . . . ?
Zn2 O4 C24 C26 28.3(15) . . . . ?
Zn2 O5 C25 C26 40.4(14) . . . . ?
Zn3 O5 C25 C26 151.6(10) . . . . ?
Zn2 O5 C25 C30 -143.8(10) . . . . ?
Zn3 O5 C25 C30 -32.6(15) . . . . ?
O5 C25 C26 C27 -172.5(11) . . . . ?
C30 C25 C26 C27 12(2) . . . . ?
O5 C25 C26 C24 18.6(19) . . . . ?
C30 C25 C26 C24 -157.2(12) . . . . ?
O4 C24 C26 C25 -58.2(18) . . . . ?
O4 C24 C26 C27 132.5(12) . . . . ?
C25 C26 C27 C28 -3(2) . . . . ?
C24 C26 C27 C28 166.5(12) . . . . ?
C26 C27 C28 C29 -4.4(19) . . . . ?
C26 C27 C28 C31 172.9(12) . . . . ?
C27 C28 C29 C30 3.2(19) . . . . ?
C31 C28 C29 C30 -174.0(12) . . . . ?
C28 C29 C30 C25 5.1(19) . . . . ?
C28 C29 C30 C35 -170.2(11) . . . . ?
C26 C25 C30 C29 -12.6(19) . . . . ?
O5 C25 C30 C29 171.6(10) . . . . ?
C26 C25 C30 C35 162.4(12) . . . . ?
O5 C25 C30 C35 -13(2) . . . . ?
C27 C28 C31 C33 -75.6(18) . . . . ?
C29 C28 C31 C33 101.6(17) . . . . ?
C27 C28 C31 C32 46.3(19) . . . . ?
C29 C28 C31 C32 -136.5(14) . . . . ?
C27 C28 C31 C34 163.5(14) . . . . ?
C29 C28 C31 C34 -19(2) . . . . ?
C29 C30 C35 O6 -126.7(12) . . . . ?
C25 C30 C35 O6 58.4(17) . . . . ?
C30 C35 O6 C36 96.9(13) . . . . ?
C30 C35 O6 Zn3 -42.6(13) . . . . ?
C35 O6 C36 C2 -59.7(14) . . . . ?
Zn3 O6 C36 C2 78.7(12) . . . . ?
C3 C2 C36 O6 132.4(12) . . . . ?
C1 C2 C36 O6 -47.7(16) . . . . ?
C42 C37 C38 F1 -174.4(11) . . . . ?
Zn1 C37 C38 F1 6.2(19) . . . . ?
C42 C37 C38 C39 4(2) . . . . ?
Zn1 C37 C38 C39 -175.1(10) . . . . ?
C37 C38 C39 F2 178.1(13) . . . . ?
F1 C38 C39 F2 -3(2) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
F1 C38 C39 C40 175.7(13) . . . . ?
F2 C39 C40 C41 -178.6(14) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
F2 C39 C40 F3 -2(2) . . . . ?
C38 C39 C40 F3 179.2(12) . . . . ?
F3 C40 C41 F4 5(2) . . . . ?
C39 C40 C41 F4 -178.3(13) . . . . ?
F3 C40 C41 C42 179.9(12) . . . . ?
C39 C40 C41 C42 -3(2) . . . . ?
C38 C37 C42 F5 -178.1(12) . . . . ?
Zn1 C37 C42 F5 1.3(18) . . . . ?
C38 C37 C42 C41 -5(2) . . . . ?
Zn1 C37 C42 C41 174.3(11) . . . . ?
C40 C41 C42 C37 5(2) . . . . ?
F4 C41 C42 C37 179.9(13) . . . . ?
C40 C41 C42 F5 178.5(14) . . . . ?
F4 C41 C42 F5 -7(2) . . . . ?
Zn5 O7 C43 C45 -62.0(13) . . . . ?
Zn2 O7 C43 C45 72.2(12) . . . . ?
Zn3 O8 C44 C45 131.6(11) . . . . ?
Zn2 O8 C44 C45 11.5(16) . . . . ?
Zn1 O8 C44 C45 -98.5(13) . . . . ?
Zn3 O8 C44 C49 -54.0(13) . . . . ?
Zn2 O8 C44 C49 -174.1(8) . . . . ?
Zn1 O8 C44 C49 75.8(12) . . . . ?
O8 C44 C45 C46 176.9(10) . . . . ?
C49 C44 C45 C46 3(2) . . . . ?
O8 C44 C45 C43 6(2) . . . . ?
C49 C44 C45 C43 -168.4(11) . . . . ?
O7 C43 C45 C44 -53.8(17) . . . . ?
O7 C43 C45 C46 135.3(12) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C43 C45 C46 C47 170.1(12) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C45 C46 C47 C50 -174.1(13) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C50 C47 C48 C49 175.7(12) . . . . ?
C47 C48 C49 C44 -1(2) . . . . ?
C47 C48 C49 C54 -176.0(12) . . . . ?
C45 C44 C49 C48 -2(2) . . . . ?
O8 C44 C49 C48 -176.3(10) . . . . ?
C45 C44 C49 C54 173.4(12) . . . . ?
O8 C44 C49 C54 -1.0(18) . . . . ?
C46 C47 C50 C51 -12.8(19) . . . . ?
C48 C47 C50 C51 175.0(12) . . . . ?
C46 C47 C50 C52 -132.6(14) . . . . ?
C48 C47 C50 C52 55.1(16) . . . . ?
C46 C47 C50 C53 108.9(15) . . . . ?
C48 C47 C50 C53 -63.4(17) . . . . ?
C48 C49 C54 O9 -122.9(13) . . . . ?
C44 C49 C54 O9 62.2(16) . . . . ?
C49 C54 O9 C55 78.0(13) . . . . ?
C49 C54 O9 Zn3 -58.0(12) . . . . ?
C54 O9 C55 C57 -175.5(10) . . . . ?
Zn3 O9 C55 C57 -42.1(12) . . . . ?
Zn4 O10 C56 C57 126.5(10) . . . . ?
Zn3 O10 C56 C57 -62.3(12) . . . . ?
Zn4 O10 C56 C61 -60.9(13) . . . . ?
Zn3 O10 C56 C61 110.3(11) . . . . ?
O10 C56 C57 C58 169.0(11) . . . . ?
C61 C56 C57 C58 -4.0(18) . . . . ?
O10 C56 C57 C55 -6.8(18) . . . . ?
C61 C56 C57 C55 -179.8(10) . . . . ?
O9 C55 C57 C58 -110.2(13) . . . . ?
O9 C55 C57 C56 65.5(14) . . . . ?
C56 C57 C58 C59 1(2) . . . . ?
C55 C57 C58 C59 176.2(11) . . . . ?
C57 C58 C59 C60 4.2(19) . . . . ?
C57 C58 C59 C62 -175.1(14) . . . . ?
C58 C59 C60 C61 -6(2) . . . . ?
C62 C59 C60 C61 173.4(14) . . . . ?
C59 C60 C61 C56 3(2) . . . . ?
C59 C60 C61 C66 179.4(12) . . . . ?
O10 C56 C61 C60 -170.3(12) . . . . ?
C57 C56 C61 C60 2.4(19) . . . . ?
O10 C56 C61 C66 12.9(18) . . . . ?
C57 C56 C61 C66 -174.3(11) . . . . ?
C58 C59 C62 C64 -131.2(15) . . . . ?
C60 C59 C62 C64 50(2) . . . . ?
C58 C59 C62 C63 -8(2) . . . . ?
C60 C59 C62 C63 172.6(13) . . . . ?
C58 C59 C62 C65 109.8(15) . . . . ?
C60 C59 C62 C65 -69.4(18) . . . . ?
C60 C61 C66 O11 -110.8(14) . . . . ?
C56 C61 C66 O11 66.0(15) . . . . ?
C61 C66 O11 C67 159.3(11) . . . . ?
C66 O11 C67 C69 176.4(12) . . . . ?
Zn6 O12 C68 C73 97.3(14) . . . . ?
Zn4 O12 C68 C73 -115.3(12) . . . . ?
Zn6 O12 C68 C69 -80.0(16) . . . . ?
Zn4 O12 C68 C69 67.4(15) . . . . ?
O12 C68 C69 C70 178.4(11) . . . . ?
C73 C68 C69 C70 1(2) . . . . ?
O12 C68 C69 C67 0(2) . . . . ?
C73 C68 C69 C67 -177.3(12) . . . . ?
O11 C67 C69 C70 121.2(13) . . . . ?
O11 C67 C69 C68 -60.5(16) . . . . ?
C68 C69 C70 C71 -1(2) . . . . ?
C67 C69 C70 C71 177.7(13) . . . . ?
C69 C70 C71 C72 2(2) . . . . ?
C69 C70 C71 C74 178.8(13) . . . . ?
C70 C71 C72 C73 -4(2) . . . . ?
C74 C71 C72 C73 179.2(12) . . . . ?
C71 C72 C73 C68 5(2) . . . . ?
C71 C72 C73 C78 179.1(14) . . . . ?
O12 C68 C73 C72 179.8(12) . . . . ?
C69 C68 C73 C72 -3(2) . . . . ?
O12 C68 C73 C78 4.6(18) . . . . ?
C69 C68 C73 C78 -178.3(13) . . . . ?
C70 C71 C74 C75 -120.4(19) . . . . ?
C72 C71 C74 C75 56(2) . . . . ?
C70 C71 C74 C77X 48(3) . . . . ?
C72 C71 C74 C77X -135(2) . . . . ?
C70 C71 C74 C77 8(2) . . . . ?
C72 C71 C74 C77 -175.5(17) . . . . ?
C70 C71 C74 C75X -67(2) . . . . ?
C72 C71 C74 C75X 110(2) . . . . ?
C70 C71 C74 C76X 175(2) . . . . ?
C72 C71 C74 C76X -8(3) . . . . ?
C70 C71 C74 C76 123.0(16) . . . . ?
C72 C71 C74 C76 -60.5(17) . . . . ?
C72 C73 C78 C79 2(2) . . . . ?
C68 C73 C78 C79 176.9(12) . . . . ?
C73 C78 C79 C84 -70.3(18) . . . . ?
C73 C78 C79 C80 113.5(16) . . . . ?
C84 C79 C80 F6 -176.6(12) . . . . ?
C78 C79 C80 F6 0(2) . . . . ?
C84 C79 C80 C81 -1(2) . . . . ?
C78 C79 C80 C81 175.7(13) . . . . ?
F6 C80 C81 F7 -4(2) . . . . ?
C79 C80 C81 F7 179.8(13) . . . . ?
F6 C80 C81 C82 -179.1(13) . . . . ?
C79 C80 C81 C82 5(2) . . . . ?
F7 C81 C82 F8 3(2) . . . . ?
C80 C81 C82 F8 178.0(12) . . . . ?
F7 C81 C82 C83 -178.9(14) . . . . ?
C80 C81 C82 C83 -4(2) . . . . ?
F8 C82 C83 C84 177.2(13) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
F8 C82 C83 F9 1(2) . . . . ?
C81 C82 C83 F9 -176.7(13) . . . . ?
C80 C79 C84 F10 -178.5(13) . . . . ?
C78 C79 C84 F10 5(2) . . . . ?
C80 C79 C84 C83 -4(2) . . . . ?
C78 C79 C84 C83 179.3(13) . . . . ?
C82 C83 C84 F10 179.6(14) . . . . ?
F9 C83 C84 F10 -5(2) . . . . ?
C82 C83 C84 C79 5(2) . . . . ?
F9 C83 C84 C79 -179.1(13) . . . . ?
Zn4 O13 C85 C87 -76.7(11) . . . . ?
Zn5 O14 C86 C91 -16.9(19) . . . . ?
Zn4 O14 C86 C91 144.7(11) . . . . ?
Zn5 O14 C86 C87 165.2(9) . . . . ?
Zn4 O14 C86 C87 -33.2(17) . . . . ?
O14 C86 C87 C88 -180.0(11) . . . . ?
C91 C86 C87 C88 2(2) . . . . ?
O14 C86 C87 C85 -4.5(19) . . . . ?
C91 C86 C87 C85 177.5(12) . . . . ?
O13 C85 C87 C86 62.6(16) . . . . ?
O13 C85 C87 C88 -121.9(12) . . . . ?
C86 C87 C88 C89 2(2) . . . . ?
C85 C87 C88 C89 -173.8(13) . . . . ?
C87 C88 C89 C90 -4(2) . . . . ?
C87 C88 C89 C92 -178.6(12) . . . . ?
C88 C89 C90 C91 4(2) . . . . ?
C92 C89 C90 C91 178.1(12) . . . . ?
O14 C86 C91 C90 179.5(11) . . . . ?
C87 C86 C91 C90 -3(2) . . . . ?
O14 C86 C91 C96 -9(2) . . . . ?
C87 C86 C91 C96 169.3(12) . . . . ?
C89 C90 C91 C86 0(2) . . . . ?
C89 C90 C91 C96 -172.7(12) . . . . ?
C88 C89 C92 C95 -9.1(19) . . . . ?
C90 C89 C92 C95 176.9(12) . . . . ?
C88 C89 C92 C94 -130.0(14) . . . . ?
C90 C89 C92 C94 56.1(17) . . . . ?
C88 C89 C92 C93 109.2(15) . . . . ?
C90 C89 C92 C93 -64.7(17) . . . . ?
C86 C91 C96 O15 51.6(17) . . . . ?
C90 C91 C96 O15 -136.2(12) . . . . ?
C91 C96 O15 C97 176.2(11) . . . . ?
C91 C96 O15 Zn5 -62.6(12) . . . . ?
C96 O15 C97 C99 51.1(14) . . . . ?
Zn5 O15 C97 C99 -75.1(10) . . . . ?
Zn6 O16 C98 C99 -159.3(9) . . . . ?
Zn5 O16 C98 C99 -21.4(17) . . . . ?
Zn6 O16 C98 C103 24.2(16) . . . . ?
Zn5 O16 C98 C103 162.1(9) . . . . ?
O16 C98 C99 C100 179.0(11) . . . . ?
C103 C98 C99 C100 -4.2(18) . . . . ?
O16 C98 C99 C97 -0.7(18) . . . . ?
C103 C98 C99 C97 176.1(10) . . . . ?
O15 C97 C99 C100 -122.9(13) . . . . ?
O15 C97 C99 C98 56.9(15) . . . . ?
C98 C99 C100 C101 2(2) . . . . ?
C97 C99 C100 C101 -178.4(11) . . . . ?
C99 C100 C101 C102 0.6(19) . . . . ?
C99 C100 C101 C104 177.5(13) . . . . ?
C100 C101 C102 C103 0(2) . . . . ?
C104 C101 C102 C103 -177.3(13) . . . . ?
C101 C102 C103 C98 -2(2) . . . . ?
C101 C102 C103 C108 174.1(13) . . . . ?
O16 C98 C103 C102 -178.8(13) . . . . ?
C99 C98 C103 C102 4.5(18) . . . . ?
O16 C98 C103 C108 4.8(19) . . . . ?
C99 C98 C103 C108 -171.8(12) . . . . ?
C102 C101 C104 C106 82(2) . . . . ?
C100 C101 C104 C106 -94.9(18) . . . . ?
C102 C101 C104 C16X 128(2) . . . . ?
C100 C101 C104 C16X -48(3) . . . . ?
C102 C101 C104 C15X -4(3) . . . . ?
C100 C101 C104 C15X 179(3) . . . . ?
C102 C101 C104 C107 -149.9(17) . . . . ?
C100 C101 C104 C107 33(2) . . . . ?
C102 C101 C104 C17X -119(2) . . . . ?
C100 C101 C104 C17X 64(2) . . . . ?
C102 C101 C104 C105 -34(2) . . . . ?
C100 C101 C104 C105 149.7(15) . . . . ?
C102 C103 C108 O17 125.5(13) . . . . ?
C98 C103 C108 O17 -58.0(16) . . . . ?
C103 C108 O17 C109 -165.7(11) . . . . ?
C103 C108 O17 Zn6 70.1(11) . . . . ?
C108 O17 C109 C111 -61.3(15) . . . . ?
Zn6 O17 C109 C111 62.4(13) . . . . ?
O12 Zn6 O18 C110 -96.5(12) . . . . ?
O16 Zn6 O18 C110 91.3(12) . . . . ?
O19 Zn6 O18 C110 178.3(12) . . . . ?
O17 Zn6 O18 C110 -0.3(12) . . . . ?
Zn5 Zn6 O18 C110 145.6(11) . . . . ?
Zn4 Zn6 O18 C110 -142.8(11) . . . . ?
Zn6 O18 C110 C111 19(2) . . . . ?
Zn6 O18 C110 C115 -163.7(11) . . . . ?
O18 C110 C111 C112 177.7(14) . . . . ?
C115 C110 C111 C112 0(2) . . . . ?
O18 C110 C111 C109 1(2) . . . . ?
C115 C110 C111 C109 -176.6(14) . . . . ?
O17 C109 C111 C110 -47.0(19) . . . . ?
O17 C109 C111 C112 136.1(14) . . . . ?
C110 C111 C112 C113 -4(3) . . . . ?
C109 C111 C112 C113 173.0(15) . . . . ?
C111 C112 C113 C114 4(3) . . . . ?
C111 C112 C113 C116 -177.3(17) . . . . ?
C112 C113 C114 C115 -1(3) . . . . ?
C116 C113 C114 C115 -179.5(17) . . . . ?
C113 C114 C115 C110 -2(3) . . . . ?
C113 C114 C115 C120 178.7(16) . . . . ?
O18 C110 C115 C114 -174.8(14) . . . . ?
C111 C110 C115 C114 3(2) . . . . ?
O18 C110 C115 C120 4(2) . . . . ?
C111 C110 C115 C120 -178.3(15) . . . . ?
C112 C113 C116 C119 -2(3) . . . . ?
C114 C113 C116 C119 176.1(19) . . . . ?
C112 C113 C116 C118 123(2) . . . . ?
C114 C113 C116 C118 -59(3) . . . . ?
C112 C113 C116 C117 -121(2) . . . . ?
C114 C113 C116 C117 57(2) . . . . ?
C114 C115 C120 C121 41(2) . . . . ?
C110 C115 C120 C121 -137.5(17) . . . . ?
C115 C120 C121 C126 -87(2) . . . . ?
C115 C120 C121 C122 95(2) . . . . ?
C126 C121 C122 C123 -1(3) . . . . ?
C120 C121 C122 C123 177.9(17) . . . . ?
C126 C121 C122 F11 -179.7(14) . . . . ?
C120 C121 C122 F11 -1(2) . . . . ?
F11 C122 C123 F12 0(3) . . . . ?
C121 C122 C123 F12 -178.9(17) . . . . ?
F11 C122 C123 C124 -178.5(17) . . . . ?
C121 C122 C123 C124 3(3) . . . . ?
F12 C123 C124 C125 178(2) . . . . ?
C122 C123 C124 C125 -4(3) . . . . ?
F12 C123 C124 F13 0(3) . . . . ?
C122 C123 C124 F13 178.5(16) . . . . ?
F13 C124 C125 C126 -179.3(18) . . . . ?
C123 C124 C125 C126 4(4) . . . . ?
F13 C124 C125 F14 -2(4) . . . . ?
C123 C124 C125 F14 -179.4(16) . . . . ?
C124 C125 C126 F15 -179(2) . . . . ?
F14 C125 C126 F15 4(3) . . . . ?
C124 C125 C126 C121 -2(4) . . . . ?
F14 C125 C126 C121 -178.4(16) . . . . ?
C122 C121 C126 F15 177.2(15) . . . . ?
C120 C121 C126 F15 -2(3) . . . . ?
C122 C121 C126 C125 0(3) . . . . ?
C120 C121 C126 C125 -178.7(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13 N1 0.83(2) 2.39(11) 2.98(2) 128(12) .
O19 H19 O5 1.00 1.84 2.786(11) 156.7 .

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.089

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1014117'
