# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_comp1
_database_code_depnum_ccdc_archive 'CCDC 1499962'
_audit_update_record             
;
2016-08-18 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H76 O16 P4 Zn4'
_chemical_formula_weight         1486.60

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'
P P 0.1023 0.0942 '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                   13.3893(4)
_cell_length_b                   13.6598(4)
_cell_length_c                   20.3328(5)
_cell_angle_alpha                88.293(2)
_cell_angle_beta                 87.214(2)
_cell_angle_gamma                66.693(2)
_cell_volume                     3411.05(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15968
_cell_measurement_theta_min      2.8961
_cell_measurement_theta_max      29.1496

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.547
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            31314
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.902
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15932
_reflns_number_gt                13723
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0214P)²+2.3997P] 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         15932
_refine_ls_number_parameters     805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_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 -0.10008(16) 1.47972(16) 0.15266(9) 0.0183(4) Uani 1 1 d . . . . .
C2 C -0.02740(19) 1.4951(2) 0.20399(12) 0.0332(5) Uani 1 1 d . . . . .
H2A H 0.0145 1.5337 0.1838 0.050 Uiso 1 1 calc R U . . .
H2B H 0.0226 1.4253 0.2200 0.050 Uiso 1 1 calc R U . . .
H2C H -0.0729 1.5361 0.2410 0.050 Uiso 1 1 calc R U . . .
C3 C -0.1757(2) 1.58946(19) 0.12774(13) 0.0355(6) Uani 1 1 d . . . . .
H3A H -0.1321 1.6269 0.1082 0.053 Uiso 1 1 calc R U . . .
H3B H -0.2212 1.6308 0.1646 0.053 Uiso 1 1 calc R U . . .
H3C H -0.2222 1.5811 0.0945 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0271(2) 1.4176(2) 0.09494(12) 0.0380(6) Uani 1 1 d . . . . .
H4A H -0.0721 1.4066 0.0617 0.057 Uiso 1 1 calc R U . . .
H4B H 0.0243 1.3484 0.1108 0.057 Uiso 1 1 calc R U . . .
H4C H 0.0133 1.4581 0.0753 0.057 Uiso 1 1 calc R U . . .
C5 C -0.18087(15) 0.90718(15) 0.26247(9) 0.0155(4) Uani 1 1 d . . . . .
C6 C -0.08724(18) 0.85274(18) 0.21262(11) 0.0296(5) Uani 1 1 d . . . . .
H6A H -0.0255 0.8710 0.2219 0.044 Uiso 1 1 calc R U . . .
H6B H -0.1112 0.8771 0.1680 0.044 Uiso 1 1 calc R U . . .
H6C H -0.0649 0.7753 0.2160 0.044 Uiso 1 1 calc R U . . .
C7 C -0.27528(18) 0.87589(18) 0.24768(11) 0.0273(5) Uani 1 1 d . . . . .
H7A H -0.2513 0.7983 0.2513 0.041 Uiso 1 1 calc R U . . .
H7B H -0.2990 0.8994 0.2030 0.041 Uiso 1 1 calc R U . . .
H7C H -0.3360 0.9100 0.2793 0.041 Uiso 1 1 calc R U . . .
C8 C -0.14200(19) 0.86556(17) 0.33143(10) 0.0269(5) Uani 1 1 d . . . . .
H8A H -0.2016 0.8983 0.3640 0.040 Uiso 1 1 calc R U . . .
H8B H -0.0805 0.8838 0.3412 0.040 Uiso 1 1 calc R U . . .
H8C H -0.1190 0.7879 0.3331 0.040 Uiso 1 1 calc R U . . .
C9 C -0.58849(16) 1.20331(16) 0.19355(10) 0.0187(4) Uani 1 1 d . . . . .
C10 C -0.5928(2) 1.1958(2) 0.11908(12) 0.0430(7) Uani 1 1 d . . . . .
H10A H -0.5271 1.1372 0.1025 0.065 Uiso 1 1 calc R U . . .
H10B H -0.5971 1.2629 0.0982 0.065 Uiso 1 1 calc R U . . .
H10C H -0.6571 1.1826 0.1087 0.065 Uiso 1 1 calc R U . . .
C11 C -0.5838(2) 1.0993(2) 0.22524(12) 0.0341(5) Uani 1 1 d . . . . .
H11A H -0.6458 1.0847 0.2117 0.051 Uiso 1 1 calc R U . . .
H11B H -0.5868 1.1053 0.2733 0.051 Uiso 1 1 calc R U . . .
H11C H -0.5158 1.0410 0.2111 0.051 Uiso 1 1 calc R U . . .
C12 C -0.6922(2) 1.2938(2) 0.21941(17) 0.0516(8) Uani 1 1 d . . . . .
H12A H -0.7558 1.2798 0.2084 0.077 Uiso 1 1 calc R U . . .
H12B H -0.6971 1.3614 0.1991 0.077 Uiso 1 1 calc R U . . .
H12C H -0.6902 1.2980 0.2673 0.077 Uiso 1 1 calc R U . . .
C13 C -0.31179(16) 1.55226(15) 0.39571(9) 0.0161(4) Uani 1 1 d . . . . .
C14 C -0.26392(19) 1.51023(17) 0.46250(10) 0.0259(5) Uani 1 1 d . . . . .
H14A H -0.1860 1.4661 0.4564 0.039 Uiso 1 1 calc R U . . .
H14B H -0.3010 1.4673 0.4830 0.039 Uiso 1 1 calc R U . . .
H14C H -0.2740 1.5704 0.4909 0.039 Uiso 1 1 calc R U . . .
C15 C -0.2537(2) 1.61963(19) 0.36487(11) 0.0316(5) Uani 1 1 d . . . . .
H15A H -0.2640 1.6791 0.3939 0.047 Uiso 1 1 calc R U . . .
H15B H -0.2841 1.6475 0.3220 0.047 Uiso 1 1 calc R U . . .
H15C H -0.1758 1.5755 0.3589 0.047 Uiso 1 1 calc R U . . .
C16 C -0.43249(18) 1.62441(19) 0.40734(12) 0.0332(6) Uani 1 1 d . . . . .
H16A H -0.4392 1.6822 0.4370 0.050 Uiso 1 1 calc R U . . .
H16B H -0.4711 1.5825 0.4273 0.050 Uiso 1 1 calc R U . . .
H16C H -0.4642 1.6547 0.3652 0.050 Uiso 1 1 calc R U . . .
C17 C -0.29144(16) 1.31697(16) 0.01831(9) 0.0170(4) Uani 1 1 d . . . . .
C18 C -0.3272(2) 1.42582(18) 0.02112(11) 0.0352(6) Uani 1 1 d . . . . .
H18 H -0.3716 1.4636 0.0574 0.042 Uiso 1 1 calc R U . . .
C19 C -0.2977(3) 1.4798(2) -0.02961(12) 0.0452(7) Uani 1 1 d . . . . .
H19 H -0.3220 1.5552 -0.0281 0.054 Uiso 1 1 calc R U . . .
C20 C -0.2331(2) 1.4251(2) -0.08266(11) 0.0359(6) Uani 1 1 d . . . . .
H20 H -0.2127 1.4625 -0.1173 0.043 Uiso 1 1 calc R U . . .
C21 C -0.19884(19) 1.31648(19) -0.08479(10) 0.0308(5) Uani 1 1 d . . . . .
H21 H -0.1546 1.2787 -0.1212 0.037 Uiso 1 1 calc R U . . .
C22 C -0.22816(17) 1.26072(17) -0.03428(9) 0.0231(4) Uani 1 1 d . . . . .
H22 H -0.2050 1.1855 -0.0361 0.028 Uiso 1 1 calc R U . . .
C23 C -0.16080(16) 1.01650(15) 0.06188(9) 0.0159(4) Uani 1 1 d . . . . .
C24 C -0.26207(17) 1.01446(17) 0.05288(10) 0.0214(4) Uani 1 1 d . . . . .
H24 H -0.3270 1.0734 0.0651 0.026 Uiso 1 1 calc R U . . .
C25 C -0.26632(19) 0.92412(18) 0.02556(11) 0.0277(5) Uani 1 1 d . . . . .
H25 H -0.3350 0.9215 0.0191 0.033 Uiso 1 1 calc R U . . .
C26 C -0.17157(19) 0.83762(18) 0.00755(10) 0.0274(5) Uani 1 1 d . . . . .
H26 H -0.1755 0.7761 -0.0108 0.033 Uiso 1 1 calc R U . . .
C27 C -0.07168(18) 0.84180(17) 0.01657(10) 0.0246(5) Uani 1 1 d . . . . .
H27 H -0.0068 0.7831 0.0040 0.029 Uiso 1 1 calc R U . . .
C28 C -0.06546(16) 0.93077(16) 0.04382(9) 0.0185(4) Uani 1 1 d . . . . .
H28 H 0.0033 0.9332 0.0501 0.022 Uiso 1 1 calc R U . . .
C29 C -0.48710(14) 1.65287(14) 0.14592(9) 0.0140(4) Uani 1 1 d . . . . .
C30 C -0.47337(16) 1.71251(16) 0.19636(10) 0.0186(4) Uani 1 1 d . . . . .
H30 H -0.4627 1.6851 0.2401 0.022 Uiso 1 1 calc R U . . .
C31 C -0.47560(17) 1.81296(16) 0.18112(11) 0.0239(4) Uani 1 1 d . . . . .
H31 H -0.4672 1.8551 0.2151 0.029 Uiso 1 1 calc R U . . .
C32 C -0.48988(18) 1.85295(17) 0.11747(12) 0.0294(5) Uani 1 1 d . . . . .
H32 H -0.4907 1.9217 0.1078 0.035 Uiso 1 1 calc R U . . .
C33 C -0.50294(19) 1.79235(18) 0.06808(11) 0.0307(5) Uani 1 1 d . . . . .
H33 H -0.5124 1.8196 0.0242 0.037 Uiso 1 1 calc R U . . .
C34 C -0.50241(16) 1.69180(16) 0.08188(10) 0.0211(4) Uani 1 1 d . . . . .
H34 H -0.5124 1.6505 0.0480 0.025 Uiso 1 1 calc R U . . .
C35 C -0.63318(15) 1.55448(15) 0.29209(9) 0.0145(4) Uani 1 1 d . . . . .
C36 C -0.71304(17) 1.62202(19) 0.25284(11) 0.0302(5) Uani 1 1 d . . . . .
H36 H -0.6951 1.6571 0.2160 0.036 Uiso 1 1 calc R U . . .
C37 C -0.82041(18) 1.6379(2) 0.26820(11) 0.0375(6) Uani 1 1 d . . . . .
H37 H -0.8765 1.6837 0.2413 0.045 Uiso 1 1 calc R U . . .
C38 C -0.84654(17) 1.58767(19) 0.32219(10) 0.0272(5) Uani 1 1 d . . . . .
H38 H -0.9200 1.5978 0.3320 0.033 Uiso 1 1 calc R U . . .
C39 C -0.76483(18) 1.52261(19) 0.36186(11) 0.0288(5) Uani 1 1 d . . . . .
H39 H -0.7828 1.4899 0.3999 0.035 Uiso 1 1 calc R U . . .
C40 C -0.65668(17) 1.50453(17) 0.34667(10) 0.0225(4) Uani 1 1 d . . . . .
H40 H -0.6003 1.4587 0.3734 0.027 Uiso 1 1 calc R U . . .
C41 C -0.52504(15) 1.15782(15) 0.41052(9) 0.0148(4) Uani 1 1 d . . . . .
C42 C -0.63629(16) 1.19279(17) 0.42186(10) 0.0227(4) Uani 1 1 d . . . . .
H42 H -0.6804 1.2667 0.4255 0.027 Uiso 1 1 calc R U . . .
C43 C -0.68247(17) 1.11789(19) 0.42779(11) 0.0286(5) Uani 1 1 d . . . . .
H43 H -0.7588 1.1409 0.4359 0.034 Uiso 1 1 calc R U . . .
C44 C -0.61862(18) 1.01009(18) 0.42195(11) 0.0269(5) Uani 1 1 d . . . . .
H44 H -0.6510 0.9595 0.4253 0.032 Uiso 1 1 calc R U . . .
C45 C -0.50723(18) 0.97666(17) 0.41116(11) 0.0248(5) Uani 1 1 d . . . . .
H45 H -0.4631 0.9027 0.4076 0.030 Uiso 1 1 calc R U . . .
C46 C -0.45937(17) 1.05017(16) 0.40543(10) 0.0209(4) Uani 1 1 d . . . . .
H46 H -0.3829 1.0271 0.3982 0.025 Uiso 1 1 calc R U . . .
C48 C -0.24814(14) 1.14531(15) 0.46766(8) 0.0126(4) Uani 1 1 d . . . . .
C49 C -0.29748(16) 1.23420(15) 0.50696(9) 0.0172(4) Uani 1 1 d . . . . .
H49 H -0.3551 1.2958 0.4911 0.021 Uiso 1 1 calc R U . . .
C50 C -0.26067(16) 1.23121(16) 0.57028(9) 0.0197(4) Uani 1 1 d . . . . .
H50 H -0.2931 1.2918 0.5976 0.024 Uiso 1 1 calc R U . . .
C51 C -0.17747(16) 1.14104(16) 0.59378(9) 0.0180(4) Uani 1 1 d . . . . .
H51 H -0.1526 1.1399 0.6369 0.022 Uiso 1 1 calc R U . . .
C52 C -0.13049(15) 1.05198(15) 0.55384(9) 0.0163(4) Uani 1 1 d . . . . .
H52 H -0.0740 0.9897 0.5700 0.020 Uiso 1 1 calc R U . . .
C53 C -0.16582(15) 1.05367(15) 0.49050(9) 0.0147(4) Uani 1 1 d . . . . .
H53 H -0.1340 0.9929 0.4633 0.018 Uiso 1 1 calc R U . . .
C54 C -0.01271(15) 1.25003(15) 0.40745(9) 0.0138(4) Uani 1 1 d . . . . .
C55 C 0.02711(17) 1.32234(17) 0.38085(10) 0.0234(4) Uani 1 1 d . . . . .
H55 H 0.0301 1.3337 0.3346 0.028 Uiso 1 1 calc R U . . .
C56 C 0.0628(2) 1.37814(19) 0.42383(12) 0.0330(5) Uani 1 1 d . . . . .
H56 H 0.0892 1.4292 0.4066 0.040 Uiso 1 1 calc R U . . .
C57 C 0.06050(19) 1.36052(18) 0.49107(12) 0.0306(5) Uani 1 1 d . . . . .
H57 H 0.0863 1.3983 0.5197 0.037 Uiso 1 1 calc R U . . .
C58 C 0.02032(17) 1.28749(17) 0.51648(10) 0.0238(5) Uani 1 1 d . . . . .
H58 H 0.0186 1.2751 0.5627 0.029 Uiso 1 1 calc R U . . .
C59 C -0.01745(15) 1.23230(15) 0.47465(9) 0.0168(4) Uani 1 1 d . . . . .
H59 H -0.0462 1.1830 0.4920 0.020 Uiso 1 1 calc R U . . .
C60 C 0.09408(14) 1.10291(15) 0.22658(9) 0.0139(4) Uani 1 1 d . . . . .
C61 C 0.16533(16) 1.02892(16) 0.26774(9) 0.0200(4) Uani 1 1 d . . . . .
H61 H 0.1646 1.0428 0.3133 0.024 Uiso 1 1 calc R U . . .
C62 C 0.23847(17) 0.93330(17) 0.24111(10) 0.0236(4) Uani 1 1 d . . . . .
H62 H 0.2874 0.8807 0.2689 0.028 Uiso 1 1 calc R U . . .
C63 C 0.24045(16) 0.91432(16) 0.17465(10) 0.0218(4) Uani 1 1 d . . . . .
H63 H 0.2905 0.8489 0.1567 0.026 Uiso 1 1 calc R U . . .
C64 C 0.16915(17) 0.99121(17) 0.13411(10) 0.0227(4) Uani 1 1 d . . . . .
H64 H 0.1716 0.9786 0.0882 0.027 Uiso 1 1 calc R U . . .
C65 C 0.09414(16) 1.08641(16) 0.15990(9) 0.0195(4) Uani 1 1 d . . . . .
H65 H 0.0443 1.1387 0.1324 0.023 Uiso 1 1 calc R U . . .
O1 O -0.18429(11) 1.26933(10) 0.14728(6) 0.0161(3) Uani 1 1 d . . . . .
O2 O -0.30070(10) 1.16074(10) 0.17408(6) 0.0135(3) Uani 1 1 d . . . . .
O3 O -0.32358(10) 1.26179(10) 0.06950(6) 0.0157(3) Uani 1 1 d . . . . .
O4 O -0.14611(10) 1.10307(10) 0.08901(6) 0.0151(3) Uani 1 1 d . . . . .
O5 O -0.36990(10) 1.17727(10) 0.29993(6) 0.0135(3) Uani 1 1 d . . . . .
O6 O -0.47055(11) 1.38133(10) 0.20457(7) 0.0181(3) Uani 1 1 d . . . . .
O7 O -0.33902(10) 1.46516(10) 0.23637(6) 0.0139(3) Uani 1 1 d . . . . .
O8 O -0.48954(10) 1.55182(10) 0.15584(6) 0.0143(3) Uani 1 1 d . . . . .
O9 O -0.52428(10) 1.54091(10) 0.27994(6) 0.0153(3) Uani 1 1 d . . . . .
O10 O -0.48354(10) 1.23823(10) 0.40576(6) 0.0142(3) Uani 1 1 d . . . . .
O11 O -0.37250(10) 1.33532(10) 0.36558(6) 0.0154(3) Uani 1 1 d . . . . .
O12 O -0.12427(10) 1.12934(10) 0.27810(6) 0.0154(3) Uani 1 1 d . . . . .
O13 O -0.15871(10) 1.32803(10) 0.28811(6) 0.0133(3) Uani 1 1 d . . . . .
O14 O -0.27722(10) 1.14091(10) 0.40290(6) 0.0130(3) Uani 1 1 d . . . . .
O15 O -0.04892(10) 1.18769(10) 0.36909(6) 0.0134(3) Uani 1 1 d . . . . .
O16 O 0.02036(10) 1.20216(10) 0.25139(6) 0.0146(3) Uani 1 1 d . . . . .
P1 P -0.23882(4) 1.20205(4) 0.12426(2) 0.01243(9) Uani 1 1 d . . . . .
P2 P -0.45184(4) 1.47750(4) 0.21895(2) 0.01165(9) Uani 1 1 d . . . . .
P3 P -0.37562(4) 1.22801(4) 0.36571(2) 0.01125(9) Uani 1 1 d . . . . .
P4 P -0.08439(4) 1.21165(4) 0.29501(2) 0.01100(9) Uani 1 1 d . . . . .
Zn1 Zn -0.18321(2) 1.39821(2) 0.19127(2) 0.01342(5) Uani 1 1 d . . . . .
Zn2 Zn -0.22636(2) 1.06410(2) 0.25717(2) 0.01354(5) Uani 1 1 d . . . . .
Zn3 Zn -0.46039(2) 1.23344(2) 0.21438(2) 0.01343(5) Uani 1 1 d . . . . .
Zn4 Zn -0.29710(2) 1.43220(2) 0.33777(2) 0.01234(5) 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 C3 1.527(3) . ?
C1 C4 1.531(3) . ?
C1 C2 1.534(3) . ?
C1 Zn1 1.9846(19) . ?
C5 C6 1.528(3) . ?
C5 C7 1.531(3) . ?
C5 C8 1.533(3) . ?
C5 Zn2 1.9841(19) . ?
C9 C11 1.522(3) . ?
C9 C10 1.526(3) . ?
C9 C12 1.530(3) . ?
C9 Zn3 1.9824(19) . ?
C13 C15 1.526(3) . ?
C13 C14 1.527(3) . ?
C13 C16 1.535(3) . ?
C13 Zn4 1.9883(18) . ?
C17 C18 1.372(3) . ?
C17 C22 1.377(3) . ?
C17 O3 1.415(2) . ?
C18 C19 1.382(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.370(3) . ?
C21 C22 1.393(3) . ?
C23 C24 1.388(3) . ?
C23 C28 1.390(3) . ?
C23 O4 1.405(2) . ?
C24 C25 1.391(3) . ?
C25 C26 1.391(3) . ?
C26 C27 1.382(3) . ?
C27 C28 1.384(3) . ?
C29 C34 1.385(3) . ?
C29 C30 1.391(3) . ?
C29 O8 1.402(2) . ?
C30 C31 1.387(3) . ?
C31 C32 1.382(3) . ?
C32 C33 1.381(3) . ?
C33 C34 1.391(3) . ?
C35 C40 1.374(3) . ?
C35 C36 1.375(3) . ?
C35 O9 1.405(2) . ?
C36 C37 1.388(3) . ?
C37 C38 1.380(3) . ?
C38 C39 1.382(3) . ?
C39 C40 1.390(3) . ?
C41 C42 1.382(3) . ?
C41 C46 1.387(3) . ?
C41 O10 1.413(2) . ?
C42 C43 1.389(3) . ?
C43 C44 1.385(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.388(3) . ?
C48 C53 1.386(3) . ?
C48 C49 1.386(3) . ?
C48 O14 1.401(2) . ?
C49 C50 1.395(3) . ?
C50 C51 1.385(3) . ?
C51 C52 1.392(3) . ?
C52 C53 1.390(3) . ?
C54 C55 1.382(3) . ?
C54 C59 1.383(3) . ?
C54 O15 1.404(2) . ?
C55 C56 1.393(3) . ?
C56 C57 1.382(3) . ?
C57 C58 1.385(3) . ?
C58 C59 1.389(3) . ?
C60 C61 1.377(3) . ?
C60 C65 1.381(3) . ?
C60 O16 1.414(2) . ?
C61 C62 1.392(3) . ?
C62 C63 1.380(3) . ?
C63 C64 1.388(3) . ?
C64 C65 1.389(3) . ?
O1 P1 1.4786(14) . ?
O1 Zn1 2.0037(13) . ?
O2 P1 1.5118(13) . ?
O2 Zn3 2.1040(12) . ?
O2 Zn2 2.1397(12) . ?
O3 P1 1.5903(13) . ?
O4 P1 1.5892(13) . ?
O5 P3 1.5095(13) . ?
O5 Zn2 2.0990(12) . ?
O5 Zn3 2.1148(12) . ?
O6 P2 1.4713(14) . ?
O6 Zn3 1.9750(13) . ?
O7 P2 1.5108(13) . ?
O7 Zn1 2.0937(12) . ?
O7 Zn4 2.1507(12) . ?
O8 P2 1.5848(13) . ?
O9 P2 1.5846(13) . ?
O10 P3 1.5822(13) . ?
O11 P3 1.4827(13) . ?
O11 Zn4 2.0118(13) . ?
O12 P4 1.4775(13) . ?
O12 Zn2 1.9715(13) . ?
O13 P4 1.5118(13) . ?
O13 Zn4 2.0724(12) . ?
O13 Zn1 2.1460(12) . ?
O14 P3 1.5893(13) . ?
O15 P4 1.5871(13) . ?
O16 P4 1.5852(13) . ?

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
C3 C1 C4 108.78(19) . . ?
C3 C1 C2 108.36(19) . . ?
C4 C1 C2 108.28(18) . . ?
C3 C1 Zn1 111.57(14) . . ?
C4 C1 Zn1 109.25(14) . . ?
C2 C1 Zn1 110.52(14) . . ?
C6 C5 C7 108.40(17) . . ?
C6 C5 C8 108.29(17) . . ?
C7 C5 C8 108.56(17) . . ?
C6 C5 Zn2 110.15(14) . . ?
C7 C5 Zn2 110.93(13) . . ?
C8 C5 Zn2 110.43(13) . . ?
C11 C9 C10 108.80(19) . . ?
C11 C9 C12 108.3(2) . . ?
C10 C9 C12 109.3(2) . . ?
C11 C9 Zn3 111.64(14) . . ?
C10 C9 Zn3 109.48(15) . . ?
C12 C9 Zn3 109.28(15) . . ?
C15 C13 C14 108.64(17) . . ?
C15 C13 C16 108.33(18) . . ?
C14 C13 C16 108.07(17) . . ?
C15 C13 Zn4 111.31(13) . . ?
C14 C13 Zn4 110.49(13) . . ?
C16 C13 Zn4 109.90(13) . . ?
C18 C17 C22 121.46(19) . . ?
C18 C17 O3 119.17(17) . . ?
C22 C17 O3 119.33(18) . . ?
C17 C18 C19 119.1(2) . . ?
C18 C19 C20 120.6(2) . . ?
C21 C20 C19 119.4(2) . . ?
C20 C21 C22 120.8(2) . . ?
C17 C22 C21 118.6(2) . . ?
C24 C23 C28 121.12(18) . . ?
C24 C23 O4 123.69(17) . . ?
C28 C23 O4 115.19(17) . . ?
C23 C24 C25 118.46(19) . . ?
C24 C25 C26 121.0(2) . . ?
C27 C26 C25 119.48(19) . . ?
C26 C27 C28 120.52(19) . . ?
C27 C28 C23 119.41(19) . . ?
C34 C29 C30 121.42(18) . . ?
C34 C29 O8 115.24(17) . . ?
C30 C29 O8 123.32(16) . . ?
C31 C30 C29 118.31(19) . . ?
C32 C31 C30 121.2(2) . . ?
C33 C32 C31 119.6(2) . . ?
C32 C33 C34 120.6(2) . . ?
C29 C34 C33 118.9(2) . . ?
C40 C35 C36 122.11(18) . . ?
C40 C35 O9 117.64(17) . . ?
C36 C35 O9 120.08(18) . . ?
C35 C36 C37 118.6(2) . . ?
C38 C37 C36 120.6(2) . . ?
C37 C38 C39 119.4(2) . . ?
C38 C39 C40 120.7(2) . . ?
C35 C40 C39 118.44(19) . . ?
C42 C41 C46 121.36(18) . . ?
C42 C41 O10 115.74(17) . . ?
C46 C41 O10 122.88(16) . . ?
C41 C42 C43 118.81(19) . . ?
C44 C43 C42 120.79(19) . . ?
C45 C44 C43 119.5(2) . . ?
C44 C45 C46 120.6(2) . . ?
C41 C46 C45 118.91(19) . . ?
C53 C48 C49 121.56(17) . . ?
C53 C48 O14 115.31(15) . . ?
C49 C48 O14 123.13(16) . . ?
C48 C49 C50 118.57(18) . . ?
C51 C50 C49 120.83(18) . . ?
C50 C51 C52 119.57(18) . . ?
C53 C52 C51 120.39(18) . . ?
C48 C53 C52 119.05(17) . . ?
C55 C54 C59 121.78(18) . . ?
C55 C54 O15 123.24(17) . . ?
C59 C54 O15 114.96(16) . . ?
C54 C55 C56 118.1(2) . . ?
C57 C56 C55 121.2(2) . . ?
C56 C57 C58 119.6(2) . . ?
C57 C58 C59 120.2(2) . . ?
C54 C59 C58 119.14(19) . . ?
C61 C60 C65 122.41(17) . . ?
C61 C60 O16 120.26(16) . . ?
C65 C60 O16 117.27(16) . . ?
C60 C61 C62 118.52(18) . . ?
C63 C62 C61 120.46(19) . . ?
C62 C63 C64 119.77(18) . . ?
C63 C64 C65 120.69(18) . . ?
C60 C65 C64 118.13(18) . . ?
P1 O1 Zn1 153.10(9) . . ?
P1 O2 Zn3 130.62(8) . . ?
P1 O2 Zn2 122.85(7) . . ?
Zn3 O2 Zn2 98.50(5) . . ?
C17 O3 P1 118.37(12) . . ?
C23 O4 P1 125.45(12) . . ?
P3 O5 Zn2 123.73(7) . . ?
P3 O5 Zn3 131.98(8) . . ?
Zn2 O5 Zn3 99.45(5) . . ?
P2 O6 Zn3 158.12(9) . . ?
P2 O7 Zn1 135.56(8) . . ?
P2 O7 Zn4 117.36(7) . . ?
Zn1 O7 Zn4 99.49(5) . . ?
C29 O8 P2 126.61(12) . . ?
C35 O9 P2 123.35(11) . . ?
C41 O10 P3 124.64(11) . . ?
P3 O11 Zn4 149.30(8) . . ?
P4 O12 Zn2 159.68(9) . . ?
P4 O13 Zn4 135.76(8) . . ?
P4 O13 Zn1 118.39(7) . . ?
Zn4 O13 Zn1 100.32(5) . . ?
C48 O14 P3 126.96(11) . . ?
C54 O15 P4 125.94(12) . . ?
C60 O16 P4 121.31(11) . . ?
O1 P1 O2 118.79(7) . . ?
O1 P1 O4 105.97(7) . . ?
O2 P1 O4 108.55(7) . . ?
O1 P1 O3 111.48(8) . . ?
O2 P1 O3 105.18(7) . . ?
O4 P1 O3 106.23(7) . . ?
O6 P2 O7 118.69(8) . . ?
O6 P2 O9 112.61(8) . . ?
O7 P2 O9 102.36(7) . . ?
O6 P2 O8 105.06(7) . . ?
O7 P2 O8 110.38(7) . . ?
O9 P2 O8 107.38(7) . . ?
O11 P3 O5 117.61(7) . . ?
O11 P3 O10 106.25(7) . . ?
O5 P3 O10 110.12(7) . . ?
O11 P3 O14 112.76(7) . . ?
O5 P3 O14 102.86(7) . . ?
O10 P3 O14 106.83(7) . . ?
O12 P4 O13 119.28(8) . . ?
O12 P4 O16 111.66(7) . . ?
O13 P4 O16 103.32(7) . . ?
O12 P4 O15 105.83(7) . . ?
O13 P4 O15 108.96(7) . . ?
O16 P4 O15 107.30(7) . . ?
C1 Zn1 O1 121.75(7) . . ?
C1 Zn1 O7 125.31(7) . . ?
O1 Zn1 O7 102.87(5) . . ?
C1 Zn1 O13 123.39(7) . . ?
O1 Zn1 O13 95.27(5) . . ?
O7 Zn1 O13 77.18(5) . . ?
O12 Zn2 C5 120.42(7) . . ?
O12 Zn2 O5 99.18(5) . . ?
C5 Zn2 O5 125.57(7) . . ?
O12 Zn2 O2 99.57(5) . . ?
C5 Zn2 O2 124.41(6) . . ?
O5 Zn2 O2 77.86(5) . . ?
O6 Zn3 C9 118.46(7) . . ?
O6 Zn3 O2 95.94(5) . . ?
C9 Zn3 O2 127.50(7) . . ?
O6 Zn3 O5 103.38(5) . . ?
C9 Zn3 O5 124.21(7) . . ?
O2 Zn3 O5 78.31(5) . . ?
C13 Zn4 O11 119.01(7) . . ?
C13 Zn4 O13 128.37(7) . . ?
O11 Zn4 O13 101.68(5) . . ?
C13 Zn4 O7 119.05(7) . . ?
O11 Zn4 O7 102.10(5) . . ?
O13 Zn4 O7 77.53(5) . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.066

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_comp2
_database_code_depnum_ccdc_archive 'CCDC 1499963'
_audit_update_record             
;
2016-08-18 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H128 O32 P8 Zn8'
_chemical_formula_weight         2072.29

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'
P P 0.1023 0.0942 '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                   11.54200(10)
_cell_length_b                   15.7980(2)
_cell_length_c                   25.6050(4)
_cell_angle_alpha                78.4190(10)
_cell_angle_beta                 83.3870(10)
_cell_angle_gamma                89.9080(10)
_cell_volume                     4542.24(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17185
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             2148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.286
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32586
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         27.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             19914
_reflns_number_gt                17951
_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       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0331P)²+9.4968P] 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         19914
_refine_ls_number_parameters     969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_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 0.5618(3) 0.8438(2) 0.07732(13) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.6411(4) 0.7694(3) 0.0696(2) 0.0494(11) Uani 1 1 d . . . . .
H2A H 0.5936 0.7185 0.0686 0.074 Uiso 1 1 calc R U . . .
H2B H 0.6886 0.7558 0.0994 0.074 Uiso 1 1 calc R U . . .
H2C H 0.6924 0.7858 0.0357 0.074 Uiso 1 1 calc R U . . .
C3 C 0.6386(3) 0.9239(2) 0.07652(16) 0.0362(8) Uani 1 1 d . . . . .
H3A H 0.6886 0.9110 0.1055 0.054 Uiso 1 1 calc R U . . .
H3B H 0.5888 0.9725 0.0817 0.054 Uiso 1 1 calc R U . . .
H3C H 0.6874 0.9391 0.0419 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4867(4) 0.8645(3) 0.03147(15) 0.0459(10) Uani 1 1 d . . . . .
H4A H 0.5370 0.8811 -0.0026 0.069 Uiso 1 1 calc R U . . .
H4B H 0.4354 0.9124 0.0367 0.069 Uiso 1 1 calc R U . . .
H4C H 0.4393 0.8134 0.0308 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1027(3) 0.8640(2) 0.08746(13) 0.0267(6) Uani 1 1 d . . . . .
C6 C 0.1252(4) 0.9557(3) 0.0553(2) 0.0566(13) Uani 1 1 d . . . . .
H6A H 0.0803 0.9649 0.0245 0.085 Uiso 1 1 calc R U . . .
H6B H 0.2086 0.9641 0.0425 0.085 Uiso 1 1 calc R U . . .
H6C H 0.1013 0.9970 0.0781 0.085 Uiso 1 1 calc R U . . .
C7 C -0.0276(3) 0.8513(3) 0.10640(15) 0.0338(8) Uani 1 1 d . . . . .
H7A H -0.0520 0.8925 0.1293 0.051 Uiso 1 1 calc R U . . .
H7B H -0.0430 0.7922 0.1269 0.051 Uiso 1 1 calc R U . . .
H7C H -0.0714 0.8611 0.0752 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1380(3) 0.8000(3) 0.05121(17) 0.0498(11) Uani 1 1 d . . . . .
H8A H 0.1280 0.7409 0.0723 0.075 Uiso 1 1 calc R U . . .
H8B H 0.2199 0.8106 0.0362 0.075 Uiso 1 1 calc R U . . .
H8C H 0.0888 0.8075 0.0220 0.075 Uiso 1 1 calc R U . . .
C9 C 0.2889(3) 0.9125(2) 0.38943(12) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.1893(4) 0.9757(3) 0.39579(18) 0.0496(11) Uani 1 1 d . . . . .
H10A H 0.1914 0.9961 0.4294 0.074 Uiso 1 1 calc R U . . .
H10B H 0.1143 0.9462 0.3965 0.074 Uiso 1 1 calc R U . . .
H10C H 0.1986 1.0251 0.3655 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2696(3) 0.8360(2) 0.43626(14) 0.0366(8) Uani 1 1 d . . . . .
H11A H 0.3327 0.7949 0.4334 0.055 Uiso 1 1 calc R U . . .
H11B H 0.1947 0.8074 0.4356 0.055 Uiso 1 1 calc R U . . .
H11C H 0.2691 0.8562 0.4701 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4040(4) 0.9574(3) 0.39113(17) 0.0512(12) Uani 1 1 d . . . . .
H12A H 0.4031 0.9758 0.4255 0.077 Uiso 1 1 calc R U . . .
H12B H 0.4153 1.0080 0.3617 0.077 Uiso 1 1 calc R U . . .
H12C H 0.4678 0.9173 0.3873 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2792(3) 0.5817(2) 0.38705(12) 0.0240(6) Uani 1 1 d . . . . .
C14 C 0.2853(4) 0.4931(2) 0.37187(16) 0.0467(11) Uani 1 1 d . . . . .
H14A H 0.3621 0.4867 0.3525 0.070 Uiso 1 1 calc R U . . .
H14B H 0.2246 0.4878 0.3488 0.070 Uiso 1 1 calc R U . . .
H14C H 0.2730 0.4480 0.4045 0.070 Uiso 1 1 calc R U . . .
C15 C 0.1587(3) 0.5921(3) 0.41668(15) 0.0383(8) Uani 1 1 d . . . . .
H15A H 0.0987 0.5872 0.3932 0.057 Uiso 1 1 calc R U . . .
H15B H 0.1549 0.6489 0.4266 0.057 Uiso 1 1 calc R U . . .
H15C H 0.1454 0.5468 0.4492 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3704(3) 0.5851(2) 0.42561(13) 0.0283(7) Uani 1 1 d . . . . .
H16A H 0.3524 0.5399 0.4579 0.042 Uiso 1 1 calc R U . . .
H16B H 0.3693 0.6418 0.4357 0.042 Uiso 1 1 calc R U . . .
H16C H 0.4480 0.5758 0.4079 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4999(3) 1.0770(2) 0.21802(15) 0.0310(7) Uani 1 1 d . . . . .
H17A H 0.4499 1.1265 0.2082 0.046 Uiso 1 1 calc R U . . .
H17B H 0.5819 1.0952 0.2078 0.046 Uiso 1 1 calc R U . . .
H17C H 0.4863 1.0550 0.2569 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3155(3) 1.0955(2) 0.11001(14) 0.0311(7) Uani 1 1 d . . . . .
H18A H 0.3887 1.1280 0.1080 0.047 Uiso 1 1 calc R U . . .
H18B H 0.2568 1.1343 0.0942 0.047 Uiso 1 1 calc R U . . .
H18C H 0.3286 1.0487 0.0902 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3718(3) 0.5975(2) 0.10690(13) 0.0310(7) Uani 1 1 d . . . . .
H19A H 0.2999 0.5658 0.1051 0.046 Uiso 1 1 calc R U . . .
H19B H 0.4384 0.5708 0.0896 0.046 Uiso 1 1 calc R U . . .
H19C H 0.3664 0.6577 0.0883 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1443(3) 0.5288(2) 0.22131(16) 0.0322(8) Uani 1 1 d . . . . .
H20A H 0.1898 0.4877 0.2038 0.048 Uiso 1 1 calc R U . . .
H20B H 0.0610 0.5180 0.2207 0.048 Uiso 1 1 calc R U . . .
H20C H 0.1610 0.5216 0.2586 0.048 Uiso 1 1 calc R U . . .
C21 C -0.0448(3) 0.7983(2) 0.36683(13) 0.0301(7) Uani 1 1 d . . . . .
H21A H -0.0701 0.7376 0.3725 0.045 Uiso 1 1 calc R U . . .
H21B H -0.1079 0.8318 0.3811 0.045 Uiso 1 1 calc R U . . .
H21C H 0.0240 0.8025 0.3854 0.045 Uiso 1 1 calc R U . . .
C22 C -0.0667(3) 0.6717(2) 0.25905(14) 0.0284(7) Uani 1 1 d . . . . .
H22A H -0.1319 0.7071 0.2693 0.043 Uiso 1 1 calc R U . . .
H22B H -0.0900 0.6104 0.2695 0.043 Uiso 1 1 calc R U . . .
H22C H -0.0453 0.6868 0.2201 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6957(3) 0.9125(2) 0.24754(14) 0.0297(7) Uani 1 1 d . . . . .
H23A H 0.7572 0.8716 0.2576 0.044 Uiso 1 1 calc R U . . .
H23B H 0.7148 0.9686 0.2555 0.044 Uiso 1 1 calc R U . . .
H23C H 0.6897 0.9192 0.2091 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6423(3) 0.7175(2) 0.35229(14) 0.0308(7) Uani 1 1 d . . . . .
H24A H 0.6747 0.7736 0.3550 0.046 Uiso 1 1 calc R U . . .
H24B H 0.6979 0.6722 0.3629 0.046 Uiso 1 1 calc R U . . .
H24C H 0.5689 0.7055 0.3761 0.046 Uiso 1 1 calc R U . . .
C25 C 0.1047(3) 0.3480(2) 0.08610(12) 0.0232(6) Uani 1 1 d . . . . .
C26 C 0.0827(3) 0.2769(3) 0.05521(16) 0.0429(9) Uani 1 1 d . . . . .
H26A H 0.0080 0.2863 0.0405 0.064 Uiso 1 1 calc R U . . .
H26B H 0.0806 0.2203 0.0796 0.064 Uiso 1 1 calc R U . . .
H26C H 0.1456 0.2786 0.0258 0.064 Uiso 1 1 calc R U . . .
C27 C 0.1032(4) 0.4348(3) 0.04825(17) 0.0502(11) Uani 1 1 d . . . . .
H27A H 0.1159 0.4809 0.0676 0.075 Uiso 1 1 calc R U . . .
H27B H 0.0275 0.4420 0.0343 0.075 Uiso 1 1 calc R U . . .
H27C H 0.1653 0.4376 0.0184 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2254(3) 0.3359(3) 0.10531(15) 0.0346(8) Uani 1 1 d . . . . .
H28A H 0.2847 0.3390 0.0743 0.052 Uiso 1 1 calc R U . . .
H28B H 0.2279 0.2793 0.1293 0.052 Uiso 1 1 calc R U . . .
H28C H 0.2410 0.3815 0.1246 0.052 Uiso 1 1 calc R U . . .
C29 C -0.3523(3) 0.3464(2) 0.07811(12) 0.0237(6) Uani 1 1 d . . . . .
C30 C -0.4378(3) 0.2755(3) 0.07347(18) 0.0425(9) Uani 1 1 d . . . . .
H30A H -0.5006 0.2687 0.1033 0.064 Uiso 1 1 calc R U . . .
H30B H -0.3967 0.2209 0.0747 0.064 Uiso 1 1 calc R U . . .
H30C H -0.4711 0.2912 0.0394 0.064 Uiso 1 1 calc R U . . .
C31 C -0.2560(3) 0.3574(3) 0.03131(14) 0.0410(9) Uani 1 1 d . . . . .
H31A H -0.2902 0.3732 -0.0025 0.062 Uiso 1 1 calc R U . . .
H31B H -0.2147 0.3030 0.0322 0.062 Uiso 1 1 calc R U . . .
H31C H -0.2011 0.4031 0.0341 0.062 Uiso 1 1 calc R U . . .
C32 C -0.4191(4) 0.4306(2) 0.07493(16) 0.0392(9) Uani 1 1 d . . . . .
H32A H -0.3661 0.4773 0.0781 0.059 Uiso 1 1 calc R U . . .
H32B H -0.4831 0.4235 0.1042 0.059 Uiso 1 1 calc R U . . .
H32C H -0.4508 0.4451 0.0404 0.059 Uiso 1 1 calc R U . . .
C33 C -0.2325(3) 0.4136(2) 0.38792(13) 0.0242(6) Uani 1 1 d . . . . .
C34 C -0.1378(4) 0.4772(3) 0.39422(17) 0.0468(10) Uani 1 1 d . . . . .
H34A H -0.1563 0.4961 0.4284 0.070 Uiso 1 1 calc R U . . .
H34B H -0.1341 0.5275 0.3645 0.070 Uiso 1 1 calc R U . . .
H34C H -0.0622 0.4488 0.3938 0.070 Uiso 1 1 calc R U . . .
C35 C -0.2375(3) 0.3373(2) 0.43500(14) 0.0357(8) Uani 1 1 d . . . . .
H35A H -0.2520 0.3581 0.4687 0.054 Uiso 1 1 calc R U . . .
H35B H -0.1630 0.3075 0.4339 0.054 Uiso 1 1 calc R U . . .
H35C H -0.3006 0.2973 0.4328 0.054 Uiso 1 1 calc R U . . .
C36 C -0.3495(4) 0.4578(3) 0.38970(17) 0.0478(11) Uani 1 1 d . . . . .
H36A H -0.4110 0.4171 0.3865 0.072 Uiso 1 1 calc R U . . .
H36B H -0.3470 0.5078 0.3599 0.072 Uiso 1 1 calc R U . . .
H36C H -0.3659 0.4772 0.4238 0.072 Uiso 1 1 calc R U . . .
C37 C -0.2239(3) 0.0821(2) 0.38640(12) 0.0235(6) Uani 1 1 d . . . . .
C38 C -0.1183(3) 0.0919(3) 0.41594(16) 0.0414(9) Uani 1 1 d . . . . .
H38A H -0.1196 0.1484 0.4262 0.062 Uiso 1 1 calc R U . . .
H38B H -0.0465 0.0873 0.3923 0.062 Uiso 1 1 calc R U . . .
H38C H -0.1212 0.0461 0.4482 0.062 Uiso 1 1 calc R U . . .
C39 C -0.3338(3) 0.0860(2) 0.42480(13) 0.0286(7) Uani 1 1 d . . . . .
H39A H -0.3318 0.0411 0.4572 0.043 Uiso 1 1 calc R U . . .
H39B H -0.4025 0.0765 0.4073 0.043 Uiso 1 1 calc R U . . .
H39C H -0.3378 0.1429 0.4346 0.043 Uiso 1 1 calc R U . . .
C40 C -0.2231(4) -0.0072(2) 0.37116(16) 0.0462(10) Uani 1 1 d . . . . .
H40A H -0.2279 -0.0524 0.4038 0.069 Uiso 1 1 calc R U . . .
H40B H -0.1508 -0.0131 0.3482 0.069 Uiso 1 1 calc R U . . .
H40C H -0.2902 -0.0131 0.3518 0.069 Uiso 1 1 calc R U . . .
C43 C -0.1815(3) 0.0978(2) 0.10584(13) 0.0289(7) Uani 1 1 d . . . . .
H43A H -0.1777 0.1583 0.0868 0.043 Uiso 1 1 calc R U . . .
H43B H -0.2363 0.0652 0.0905 0.043 Uiso 1 1 calc R U . . .
H43C H -0.1039 0.0729 0.1022 0.043 Uiso 1 1 calc R U . . .
C44 C -0.0033(3) 0.02937(19) 0.21983(15) 0.0289(7) Uani 1 1 d . . . . .
H44A H -0.0259 0.0248 0.2584 0.043 Uiso 1 1 calc R U . . .
H44B H 0.0796 0.0164 0.2135 0.043 Uiso 1 1 calc R U . . .
H44C H -0.0500 -0.0119 0.2067 0.043 Uiso 1 1 calc R U . . .
C45 C 0.1102(3) 0.2993(2) 0.36544(13) 0.0284(7) Uani 1 1 d . . . . .
H45A H 0.0326 0.3060 0.3840 0.043 Uiso 1 1 calc R U . . .
H45B H 0.1680 0.3317 0.3792 0.043 Uiso 1 1 calc R U . . .
H45C H 0.1298 0.2380 0.3717 0.043 Uiso 1 1 calc R U . . .
C46 C 0.1878(3) 0.1698(2) 0.25947(14) 0.0281(7) Uani 1 1 d . . . . .
H46A H 0.1872 0.1842 0.2204 0.042 Uiso 1 1 calc R U . . .
H46B H 0.2054 0.1086 0.2705 0.042 Uiso 1 1 calc R U . . .
H46C H 0.2474 0.2054 0.2697 0.042 Uiso 1 1 calc R U . . .
C47 C -0.1019(3) 0.5938(2) 0.10825(13) 0.0315(7) Uani 1 1 d . . . . .
H47A H -0.0910 0.5474 0.0880 0.047 Uiso 1 1 calc R U . . .
H47B H -0.0394 0.6376 0.0956 0.047 Uiso 1 1 calc R U . . .
H47C H -0.1775 0.6204 0.1029 0.047 Uiso 1 1 calc R U . . .
C48 C -0.3531(3) 0.5798(2) 0.21314(15) 0.0296(7) Uani 1 1 d . . . . .
H48A H -0.3602 0.5583 0.2521 0.044 Uiso 1 1 calc R U . . .
H48B H -0.4296 0.5981 0.2024 0.044 Uiso 1 1 calc R U . . .
H48C H -0.2980 0.6291 0.2033 0.044 Uiso 1 1 calc R U . . .
C49 C 0.4356(5) 0.2508(8) 0.5003(3) 0.139(4) Uani 1 1 d . . . . .
H49A H 0.4720 0.2935 0.4696 0.208 Uiso 1 1 calc R U . . .
H49B H 0.4655 0.1934 0.4980 0.208 Uiso 1 1 calc R U . . .
H49C H 0.4541 0.2660 0.5337 0.208 Uiso 1 1 calc R U . . .
C50 C 0.3069(4) 0.2500(4) 0.49954(17) 0.0564(13) Uani 1 1 d . . . . .
C51 C 0.2487(5) 0.1791(3) 0.49028(18) 0.0620(14) Uani 1 1 d . . . . .
H51 H 0.2913 0.1300 0.4839 0.074 Uiso 1 1 calc R U . . .
C52 C 0.1291(6) 0.1792(4) 0.49027(19) 0.0682(16) Uani 1 1 d . . . . .
H52 H 0.0890 0.1302 0.4842 0.082 Uiso 1 1 calc R U . . .
C53 C 0.0689(4) 0.2506(6) 0.4991(2) 0.075(2) Uani 1 1 d . . . . .
H53 H -0.0133 0.2514 0.4986 0.091 Uiso 1 1 calc R U . . .
C54 C 0.1252(6) 0.3197(4) 0.50830(19) 0.0736(18) Uani 1 1 d . . . . .
H54 H 0.0823 0.3689 0.5145 0.088 Uiso 1 1 calc R U . . .
C55 C 0.2434(5) 0.3198(3) 0.50887(18) 0.0622(14) Uani 1 1 d . . . . .
H55 H 0.2819 0.3687 0.5158 0.075 Uiso 1 1 calc R U . . .
C58 C -0.5662(3) 0.4164(2) 0.24739(14) 0.0293(7) Uani 1 1 d . . . . .
H58A H -0.5408 0.4229 0.2089 0.044 Uiso 1 1 calc R U . . .
H58B H -0.5881 0.4728 0.2554 0.044 Uiso 1 1 calc R U . . .
H58C H -0.6335 0.3764 0.2575 0.044 Uiso 1 1 calc R U . . .
C60 C -0.5696(3) 0.2205(2) 0.35241(13) 0.0304(7) Uani 1 1 d . . . . .
H60A H -0.5073 0.2099 0.3757 0.046 Uiso 1 1 calc R U . . .
H60B H -0.6288 0.1740 0.3635 0.046 Uiso 1 1 calc R U . . .
H60C H -0.6055 0.2759 0.3552 0.046 Uiso 1 1 calc R U . . .
O1 O 0.33878(16) 0.90749(12) 0.16436(8) 0.0184(4) Uani 1 1 d . . . . .
O2 O 0.28603(17) 0.96021(13) 0.25217(8) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.47238(17) 1.00888(13) 0.18999(9) 0.0227(4) Uani 1 1 d . . . . .
O4 O 0.27430(17) 1.05927(13) 0.16598(8) 0.0212(4) Uani 1 1 d . . . . .
O5 O 0.30875(17) 0.74268(12) 0.16511(8) 0.0188(4) Uani 1 1 d . . . . .
O6 O 0.33696(17) 0.63264(13) 0.25060(8) 0.0202(4) Uani 1 1 d . . . . .
O7 O 0.38739(18) 0.59480(13) 0.16268(9) 0.0223(4) Uani 1 1 d . . . . .
O8 O 0.17571(17) 0.61667(13) 0.19283(9) 0.0217(4) Uani 1 1 d . . . . .
O9 O 0.53980(17) 0.78241(13) 0.21424(8) 0.0213(4) Uani 1 1 d . . . . .
O10 O 0.41793(16) 0.78072(13) 0.30478(8) 0.0186(4) Uani 1 1 d . . . . .
O11 O 0.58511(17) 0.87984(13) 0.27789(9) 0.0221(4) Uani 1 1 d . . . . .
O12 O 0.62054(18) 0.71965(14) 0.29752(9) 0.0227(4) Uani 1 1 d . . . . .
O13 O 0.18840(16) 0.77427(12) 0.30655(8) 0.0187(4) Uani 1 1 d . . . . .
O14 O 0.09108(17) 0.82981(13) 0.22165(8) 0.0215(4) Uani 1 1 d . . . . .
O15 O -0.01556(18) 0.83225(14) 0.30962(8) 0.0221(4) Uani 1 1 d . . . . .
O16 O 0.03235(17) 0.68754(13) 0.28596(9) 0.0214(4) Uani 1 1 d . . . . .
O17 O -0.16614(17) 0.40781(12) 0.16231(8) 0.0189(4) Uani 1 1 d . . . . .
O18 O -0.16184(17) 0.45988(13) 0.25034(8) 0.0202(4) Uani 1 1 d . . . . .
O19 O -0.09866(18) 0.55849(13) 0.16479(9) 0.0225(4) Uani 1 1 d . . . . .
O20 O -0.31087(17) 0.51146(13) 0.18584(9) 0.0224(4) Uani 1 1 d . . . . .
O21 O -0.14473(16) 0.24166(12) 0.16453(8) 0.0184(4) Uani 1 1 d . . . . .
O22 O -0.21304(17) 0.13135(13) 0.25019(8) 0.0197(4) Uani 1 1 d . . . . .
O23 O -0.22091(17) 0.09353(13) 0.16235(8) 0.0210(4) Uani 1 1 d . . . . .
O24 O -0.02341(16) 0.11688(13) 0.19145(9) 0.0204(4) Uani 1 1 d . . . . .
O25 O 0.04910(17) 0.32848(13) 0.21998(8) 0.0215(4) Uani 1 1 d . . . . .
O26 O -0.09220(16) 0.27430(13) 0.30499(8) 0.0193(4) Uani 1 1 d . . . . .
O27 O 0.11040(17) 0.33229(13) 0.30811(8) 0.0215(4) Uani 1 1 d . . . . .
O28 O 0.07441(17) 0.18666(13) 0.28561(9) 0.0213(4) Uani 1 1 d . . . . .
O29 O -0.39701(17) 0.28396(13) 0.21423(8) 0.0212(4) Uani 1 1 d . . . . .
O30 O -0.32050(16) 0.28088(13) 0.30462(8) 0.0191(4) Uani 1 1 d . . . . .
O31 O -0.47129(18) 0.38245(13) 0.27768(9) 0.0219(4) Uani 1 1 d . . . . .
O32 O -0.52131(17) 0.22302(14) 0.29740(9) 0.0227(4) Uani 1 1 d . . . . .
P1 P 0.34065(6) 0.97974(4) 0.19533(3) 0.01628(14) Uani 1 1 d . . . . .
P2 P 0.30306(6) 0.64948(4) 0.19522(3) 0.01606(14) Uani 1 1 d . . . . .
P3 P 0.07919(6) 0.78328(5) 0.27855(3) 0.01643(14) Uani 1 1 d . . . . .
P4 P 0.53616(6) 0.79010(5) 0.27137(3) 0.01684(14) Uani 1 1 d . . . . .
P5 P -0.18325(6) 0.48009(4) 0.19308(3) 0.01658(14) Uani 1 1 d . . . . .
P6 P -0.15273(6) 0.14839(4) 0.19445(3) 0.01608(14) Uani 1 1 d . . . . .
P7 P 0.03151(6) 0.28261(5) 0.27718(3) 0.01640(14) Uani 1 1 d . . . . .
P8 P -0.42160(6) 0.29210(5) 0.27125(3) 0.01681(14) Uani 1 1 d . . . . .
Zn1 Zn 0.46424(3) 0.81859(2) 0.14806(2) 0.01770(7) Uani 1 1 d . . . . .
Zn2 Zn 0.18945(3) 0.84041(2) 0.15165(2) 0.01738(7) Uani 1 1 d . . . . .
Zn3 Zn 0.29315(3) 0.87380(2) 0.31986(2) 0.01805(7) Uani 1 1 d . . . . .
Zn4 Zn 0.30488(3) 0.67209(2) 0.32026(2) 0.01782(7) Uani 1 1 d . . . . .
Zn5 Zn -0.01392(3) 0.33629(2) 0.15034(2) 0.01728(7) Uani 1 1 d . . . . .
Zn6 Zn -0.28818(3) 0.32025(2) 0.14785(2) 0.01738(7) Uani 1 1 d . . . . .
Zn7 Zn -0.20244(3) 0.37434(2) 0.31849(2) 0.01821(7) Uani 1 1 d . . . . .
Zn8 Zn -0.21537(3) 0.17203(2) 0.31941(2) 0.01786(7) 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 1.520(5) . ?
C1 C4 1.522(5) . ?
C1 C3 1.541(4) . ?
C1 Zn1 1.987(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.522(5) . ?
C5 C7 1.527(4) . ?
C5 C8 1.529(5) . ?
C5 Zn2 1.994(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.515(5) . ?
C9 C11 1.519(5) . ?
C9 C10 1.537(5) . ?
C9 Zn3 1.992(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(5) . ?
C13 C15 1.531(5) . ?
C13 C16 1.532(4) . ?
C13 Zn4 1.989(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O3 1.462(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O4 1.457(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O7 1.452(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O8 1.458(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O15 1.456(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O16 1.448(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O11 1.453(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O12 1.447(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.513(5) . ?
C25 C28 1.530(4) . ?
C25 C26 1.535(5) . ?
C25 Zn5 1.993(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.520(5) . ?
C29 C30 1.526(5) . ?
C29 C32 1.529(4) . ?
C29 Zn6 1.979(3) . ?
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 C35 1.519(5) . ?
C33 C36 1.520(5) . ?
C33 C34 1.530(5) . ?
C33 Zn7 1.991(3) . ?
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 C39 1.522(4) . ?
C37 C38 1.530(5) . ?
C37 C40 1.537(5) . ?
C37 Zn8 1.989(3) . ?
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 . ?
C43 O23 1.454(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O24 1.459(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O27 1.456(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O28 1.449(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O19 1.448(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O20 1.455(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.489(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.367(8) . ?
C50 C51 1.381(7) . ?
C51 C52 1.381(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.367(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.346(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.366(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C58 O31 1.454(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 O32 1.447(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O1 P1 1.516(2) . ?
O1 Zn1 2.0816(19) . ?
O1 Zn2 2.1150(19) . ?
O2 P1 1.490(2) . ?
O2 Zn3 1.989(2) . ?
O3 P1 1.572(2) . ?
O4 P1 1.575(2) . ?
O5 P2 1.516(2) . ?
O5 Zn2 2.070(2) . ?
O5 Zn1 2.1132(19) . ?
O6 P2 1.487(2) . ?
O6 Zn4 2.000(2) . ?
O7 P2 1.577(2) . ?
O8 P2 1.571(2) . ?
O9 P4 1.488(2) . ?
O9 Zn1 1.977(2) . ?
O10 P4 1.516(2) . ?
O10 Zn4 2.1024(19) . ?
O10 Zn3 2.116(2) . ?
O11 P4 1.574(2) . ?
O12 P4 1.576(2) . ?
O13 P3 1.513(2) . ?
O13 Zn3 2.0896(19) . ?
O13 Zn4 2.100(2) . ?
O14 P3 1.485(2) . ?
O14 Zn2 1.985(2) . ?
O15 P3 1.572(2) . ?
O16 P3 1.575(2) . ?
O17 P5 1.513(2) . ?
O17 Zn6 2.0897(19) . ?
O17 Zn5 2.1132(19) . ?
O18 P5 1.486(2) . ?
O18 Zn7 1.990(2) . ?
O19 P5 1.579(2) . ?
O20 P5 1.573(2) . ?
O21 P6 1.516(2) . ?
O21 Zn5 2.0759(19) . ?
O21 Zn6 2.0997(19) . ?
O22 P6 1.487(2) . ?
O22 Zn8 2.000(2) . ?
O23 P6 1.576(2) . ?
O24 P6 1.571(2) . ?
O25 P7 1.489(2) . ?
O25 Zn5 1.984(2) . ?
O26 P7 1.514(2) . ?
O26 Zn7 2.085(2) . ?
O26 Zn8 2.1011(19) . ?
O27 P7 1.578(2) . ?
O28 P7 1.575(2) . ?
O29 P8 1.486(2) . ?
O29 Zn6 1.978(2) . ?
O30 P8 1.514(2) . ?
O30 Zn8 2.100(2) . ?
O30 Zn7 2.1192(19) . ?
O31 P8 1.569(2) . ?
O32 P8 1.580(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 C4 109.8(3) . . ?
C2 C1 C3 108.4(3) . . ?
C4 C1 C3 108.7(3) . . ?
C2 C1 Zn1 111.6(3) . . ?
C4 C1 Zn1 111.3(2) . . ?
C3 C1 Zn1 107.0(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 108.9(3) . . ?
C6 C5 C8 109.1(4) . . ?
C7 C5 C8 108.4(3) . . ?
C6 C5 Zn2 112.1(2) . . ?
C7 C5 Zn2 108.5(2) . . ?
C8 C5 Zn2 109.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C11 109.3(3) . . ?
C12 C9 C10 109.1(3) . . ?
C11 C9 C10 107.9(3) . . ?
C12 C9 Zn3 108.9(2) . . ?
C11 C9 Zn3 110.7(2) . . ?
C10 C9 Zn3 111.0(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 109.4(3) . . ?
C14 C13 C16 107.7(3) . . ?
C15 C13 C16 108.2(3) . . ?
C14 C13 Zn4 108.7(2) . . ?
C15 C13 Zn4 109.5(2) . . ?
C16 C13 Zn4 113.3(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C21 H21A 109.5 . . ?
O15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O16 C22 H22A 109.5 . . ?
O16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O11 C23 H23A 109.5 . . ?
O11 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O11 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 H24A 109.5 . . ?
O12 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O12 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 108.7(3) . . ?
C27 C25 C26 108.6(3) . . ?
C28 C25 C26 108.7(3) . . ?
C27 C25 Zn5 113.2(2) . . ?
C28 C25 Zn5 108.3(2) . . ?
C26 C25 Zn5 109.3(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 109.2(3) . . ?
C31 C29 C32 108.9(3) . . ?
C30 C29 C32 107.9(3) . . ?
C31 C29 Zn6 111.5(2) . . ?
C30 C29 Zn6 111.1(2) . . ?
C32 C29 Zn6 108.2(2) . . ?
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 . . ?
C35 C33 C36 108.6(3) . . ?
C35 C33 C34 108.2(3) . . ?
C36 C33 C34 108.9(3) . . ?
C35 C33 Zn7 110.9(2) . . ?
C36 C33 Zn7 108.5(2) . . ?
C34 C33 Zn7 111.7(2) . . ?
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 . . ?
C39 C37 C38 108.1(3) . . ?
C39 C37 C40 107.5(3) . . ?
C38 C37 C40 109.5(3) . . ?
C39 C37 Zn8 113.5(2) . . ?
C38 C37 Zn8 109.7(2) . . ?
C40 C37 Zn8 108.4(2) . . ?
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 . . ?
O23 C43 H43A 109.5 . . ?
O23 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O23 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O24 C44 H44A 109.5 . . ?
O24 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O24 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O27 C45 H45A 109.5 . . ?
O27 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O27 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O28 C46 H46A 109.5 . . ?
O28 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O28 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O19 C47 H47A 109.5 . . ?
O19 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O19 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O20 C48 H48A 109.5 . . ?
O20 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O20 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 118.6(4) . . ?
C55 C50 C49 120.2(6) . . ?
C51 C50 C49 121.2(6) . . ?
C52 C51 C50 120.4(5) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 119.3(5) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C54 C53 C52 120.5(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.6(5) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C50 120.7(5) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
O31 C58 H58A 109.5 . . ?
O31 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O31 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O32 C60 H60A 109.5 . . ?
O32 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O32 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P1 O1 Zn1 131.42(12) . . ?
P1 O1 Zn2 126.54(11) . . ?
Zn1 O1 Zn2 98.64(8) . . ?
P1 O2 Zn3 140.15(13) . . ?
C17 O3 P1 116.91(18) . . ?
C18 O4 P1 117.81(19) . . ?
P2 O5 Zn2 135.10(12) . . ?
P2 O5 Zn1 123.04(11) . . ?
Zn2 O5 Zn1 99.05(8) . . ?
P2 O6 Zn4 141.31(13) . . ?
C19 O7 P2 118.01(19) . . ?
C20 O8 P2 116.77(18) . . ?
P4 O9 Zn1 144.18(13) . . ?
P4 O10 Zn4 126.17(12) . . ?
P4 O10 Zn3 131.22(12) . . ?
Zn4 O10 Zn3 98.14(8) . . ?
C23 O11 P4 118.63(19) . . ?
C24 O12 P4 118.2(2) . . ?
P3 O13 Zn3 127.23(12) . . ?
P3 O13 Zn4 131.18(12) . . ?
Zn3 O13 Zn4 99.06(8) . . ?
P3 O14 Zn2 143.15(13) . . ?
C21 O15 P3 117.20(19) . . ?
C22 O16 P3 118.47(19) . . ?
P5 O17 Zn6 129.68(12) . . ?
P5 O17 Zn5 127.76(12) . . ?
Zn6 O17 Zn5 98.54(8) . . ?
P5 O18 Zn7 142.17(13) . . ?
C47 O19 P5 118.85(19) . . ?
C48 O20 P5 117.11(19) . . ?
P6 O21 Zn5 133.10(12) . . ?
P6 O21 Zn6 124.97(11) . . ?
Zn5 O21 Zn6 99.42(8) . . ?
P6 O22 Zn8 141.15(13) . . ?
C43 O23 P6 118.70(18) . . ?
C44 O24 P6 117.19(18) . . ?
P7 O25 Zn5 142.33(13) . . ?
P7 O26 Zn7 127.19(12) . . ?
P7 O26 Zn8 131.10(12) . . ?
Zn7 O26 Zn8 99.50(8) . . ?
C45 O27 P7 117.26(18) . . ?
C46 O28 P7 118.52(19) . . ?
P8 O29 Zn6 143.82(13) . . ?
P8 O30 Zn8 126.76(12) . . ?
P8 O30 Zn7 129.88(12) . . ?
Zn8 O30 Zn7 98.44(8) . . ?
C58 O31 P8 118.51(19) . . ?
C60 O32 P8 118.36(19) . . ?
O2 P1 O1 116.77(12) . . ?
O2 P1 O3 112.41(12) . . ?
O1 P1 O3 105.40(11) . . ?
O2 P1 O4 106.33(12) . . ?
O1 P1 O4 108.97(12) . . ?
O3 P1 O4 106.53(12) . . ?
O6 P2 O5 116.96(12) . . ?
O6 P2 O8 112.94(12) . . ?
O5 P2 O8 105.18(11) . . ?
O6 P2 O7 106.13(12) . . ?
O5 P2 O7 108.75(12) . . ?
O8 P2 O7 106.39(12) . . ?
O14 P3 O13 117.20(12) . . ?
O14 P3 O15 106.28(12) . . ?
O13 P3 O15 109.73(12) . . ?
O14 P3 O16 112.61(12) . . ?
O13 P3 O16 103.92(11) . . ?
O15 P3 O16 106.70(12) . . ?
O9 P4 O10 117.28(12) . . ?
O9 P4 O11 112.80(12) . . ?
O10 P4 O11 103.92(11) . . ?
O9 P4 O12 106.19(12) . . ?
O10 P4 O12 109.82(12) . . ?
O11 P4 O12 106.38(12) . . ?
O18 P5 O17 116.90(12) . . ?
O18 P5 O20 112.36(12) . . ?
O17 P5 O20 104.97(11) . . ?
O18 P5 O19 106.37(12) . . ?
O17 P5 O19 109.24(12) . . ?
O20 P5 O19 106.57(12) . . ?
O22 P6 O21 116.78(12) . . ?
O22 P6 O24 112.70(12) . . ?
O21 P6 O24 104.89(11) . . ?
O22 P6 O23 106.31(11) . . ?
O21 P6 O23 108.84(12) . . ?
O24 P6 O23 106.91(12) . . ?
O25 P7 O26 117.19(12) . . ?
O25 P7 O28 112.97(12) . . ?
O26 P7 O28 103.79(11) . . ?
O25 P7 O27 106.19(12) . . ?
O26 P7 O27 109.71(12) . . ?
O28 P7 O27 106.57(12) . . ?
O29 P8 O30 117.32(12) . . ?
O29 P8 O31 112.87(12) . . ?
O30 P8 O31 103.98(11) . . ?
O29 P8 O32 105.97(12) . . ?
O30 P8 O32 109.88(12) . . ?
O31 P8 O32 106.38(12) . . ?
O9 Zn1 C1 119.49(11) . . ?
O9 Zn1 O1 106.45(8) . . ?
C1 Zn1 O1 118.06(11) . . ?
O9 Zn1 O5 102.50(8) . . ?
C1 Zn1 O5 124.71(11) . . ?
O1 Zn1 O5 77.41(7) . . ?
O14 Zn2 C5 115.04(11) . . ?
O14 Zn2 O5 104.27(8) . . ?
C5 Zn2 O5 123.56(11) . . ?
O14 Zn2 O1 101.96(8) . . ?
C5 Zn2 O1 127.29(11) . . ?
O5 Zn2 O1 77.61(8) . . ?
O2 Zn3 C9 119.99(11) . . ?
O2 Zn3 O13 100.54(8) . . ?
C9 Zn3 O13 124.57(11) . . ?
O2 Zn3 O10 108.43(8) . . ?
C9 Zn3 O10 117.28(11) . . ?
O13 Zn3 O10 77.97(8) . . ?
C13 Zn4 O6 117.53(11) . . ?
C13 Zn4 O13 120.24(11) . . ?
O6 Zn4 O13 105.86(8) . . ?
C13 Zn4 O10 127.50(10) . . ?
O6 Zn4 O10 99.99(8) . . ?
O13 Zn4 O10 78.05(8) . . ?
O25 Zn5 C25 115.62(11) . . ?
O25 Zn5 O21 105.37(8) . . ?
C25 Zn5 O21 120.39(11) . . ?
O25 Zn5 O17 101.11(8) . . ?
C25 Zn5 O17 129.50(11) . . ?
O21 Zn5 O17 77.63(8) . . ?
O29 Zn6 C29 118.74(11) . . ?
O29 Zn6 O17 108.12(8) . . ?
C29 Zn6 O17 117.65(11) . . ?
O29 Zn6 O21 101.83(8) . . ?
C29 Zn6 O21 125.22(11) . . ?
O17 Zn6 O21 77.63(7) . . ?
O18 Zn7 C33 120.27(11) . . ?
O18 Zn7 O26 100.40(8) . . ?
C33 Zn7 O26 124.75(11) . . ?
O18 Zn7 O30 108.57(8) . . ?
C33 Zn7 O30 116.91(11) . . ?
O26 Zn7 O30 77.72(8) . . ?
C37 Zn8 O22 117.21(11) . . ?
C37 Zn8 O30 126.88(11) . . ?
O22 Zn8 O30 100.73(8) . . ?
C37 Zn8 O26 120.60(11) . . ?
O22 Zn8 O26 106.10(8) . . ?
O30 Zn8 O26 77.79(8) . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.093

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_comp3
_database_code_depnum_ccdc_archive 'CCDC 1499964'
_audit_update_record             
;
2016-08-18 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H61 O15 P3 Zn5'
_chemical_formula_weight         1309.73

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'
P P 0.1023 0.0942 '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                   12.443(2)
_cell_length_b                   12.963(2)
_cell_length_c                   20.208(3)
_cell_angle_alpha                71.335(10)
_cell_angle_beta                 76.664(9)
_cell_angle_gamma                65.261(8)
_cell_volume                     2786.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3616
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      26.373

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.269
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9546
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.788
_diffrn_reflns_theta_max         24.277
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.728
_diffrn_measured_fraction_theta_full 0.652
_diffrn_reflns_Laue_measured_fraction_max 0.728
_diffrn_reflns_Laue_measured_fraction_full 0.652
_diffrn_reflns_point_group_measured_fraction_max 0.728
_diffrn_reflns_point_group_measured_fraction_full 0.652
_reflns_number_total             6575
_reflns_number_gt                5174
_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       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0001P)²+86.6748P] 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         6575
_refine_ls_number_parameters     654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1309
_refine_ls_wR_factor_ref         0.2614
_refine_ls_wR_factor_gt          0.2484
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.248
_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
C1 C -0.0699(18) 0.556(2) 0.1495(12) 0.059(7) Uani 1 1 d . . . . .
H1A H -0.0444 0.5658 0.1000 0.088 Uiso 1 1 calc R U . . .
H1B H -0.1540 0.5997 0.1566 0.088 Uiso 1 1 calc R U . . .
H1C H -0.0529 0.4746 0.1720 0.088 Uiso 1 1 calc R U . . .
C2 C -0.0339(17) 0.9893(18) 0.3564(13) 0.056(7) Uani 1 1 d . . . . .
H2A H -0.0815 0.9619 0.3973 0.084 Uiso 1 1 calc R U . . .
H2B H -0.0849 1.0484 0.3223 0.084 Uiso 1 1 calc R U . . .
H2C H 0.0120 1.0221 0.3695 0.084 Uiso 1 1 calc R U . . .
C3 C 0.3422(16) 0.494(2) 0.4270(12) 0.055(6) Uani 1 1 d . . . . .
H3A H 0.4245 0.4834 0.4226 0.083 Uiso 1 1 calc R U . . .
H3B H 0.3365 0.4225 0.4275 0.083 Uiso 1 1 calc R U . . .
H3C H 0.3024 0.5160 0.4701 0.083 Uiso 1 1 calc R U . . .
C4 C 0.3784(15) 0.8313(19) 0.1180(11) 0.049(6) Uani 1 1 d . . . . .
H4A H 0.3318 0.8544 0.0803 0.073 Uiso 1 1 calc R U . . .
H4B H 0.4499 0.7649 0.1123 0.073 Uiso 1 1 calc R U . . .
H4C H 0.3987 0.8954 0.1175 0.073 Uiso 1 1 calc R U . . .
C5 C 0.298(2) 0.865(2) 0.4505(12) 0.069(8) Uani 1 1 d . . . . .
H5A H 0.2140 0.9035 0.4627 0.104 Uiso 1 1 calc R U . . .
H5B H 0.3384 0.9149 0.4484 0.104 Uiso 1 1 calc R U . . .
H5C H 0.3280 0.7926 0.4854 0.104 Uiso 1 1 calc R U . . .
C6 C 0.0237(13) 0.4069(16) 0.3948(10) 0.030(5) Uani 1 1 d . . . . .
C7 C 0.0498(18) 0.3444(19) 0.3477(12) 0.051(6) Uani 1 1 d . . . . .
H7 H 0.0954 0.3628 0.3055 0.062 Uiso 1 1 calc R U . . .
C8 C 0.0117(16) 0.2547(18) 0.3595(11) 0.045(6) Uani 1 1 d . . . . .
H8 H 0.0293 0.2141 0.3254 0.054 Uiso 1 1 calc R U . . .
C9 C -0.0542(17) 0.2248(19) 0.4236(12) 0.051(6) Uani 1 1 d . . . . .
H9 H -0.0786 0.1624 0.4326 0.062 Uiso 1 1 calc R U . . .
C10 C -0.0834(16) 0.2858(18) 0.4731(11) 0.039(5) Uani 1 1 d . . . . .
H10 H -0.1280 0.2660 0.5154 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0455(15) 0.3781(18) 0.4596(11) 0.041(5) Uani 1 1 d . . . . .
H11 H -0.0653 0.4210 0.4927 0.049 Uiso 1 1 calc R U . . .
C12 C -0.1966(14) 0.7635(19) 0.4174(11) 0.043(6) Uani 1 1 d . . . . .
C13 C -0.2457(15) 0.7789(19) 0.4835(11) 0.042(5) Uani 1 1 d . . . . .
H13 H -0.2232 0.7174 0.5232 0.050 Uiso 1 1 calc R U . . .
C14 C -0.3287(16) 0.8872(18) 0.4898(11) 0.044(6) Uani 1 1 d . . . . .
H14 H -0.3639 0.8973 0.5344 0.052 Uiso 1 1 calc R U . . .
C15 C -0.3612(18) 0.981(2) 0.4326(11) 0.062(8) Uani 1 1 d . . . . .
H15 H -0.4132 1.0545 0.4382 0.075 Uiso 1 1 calc R U . . .
C16 C -0.3156(16) 0.9627(18) 0.3676(12) 0.048(6) Uani 1 1 d . . . . .
H16 H -0.3409 1.0241 0.3282 0.058 Uiso 1 1 calc R U . . .
C17 C -0.2328(15) 0.8559(17) 0.3583(11) 0.036(5) Uani 1 1 d . . . . .
H17 H -0.2015 0.8455 0.3134 0.043 Uiso 1 1 calc R U . . .
C18 C -0.2132(14) 0.9713(18) 0.1545(10) 0.037(5) Uani 1 1 d . . . . .
C19 C -0.2590(16) 0.892(2) 0.1548(11) 0.046(6) Uani 1 1 d . . . . .
H19 H -0.2244 0.8139 0.1785 0.055 Uiso 1 1 calc R U . . .
C20 C -0.3571(19) 0.929(2) 0.1197(12) 0.065(8) Uani 1 1 d . . . . .
H20 H -0.3923 0.8765 0.1224 0.078 Uiso 1 1 calc R U . . .
C21 C -0.3994(19) 1.037(2) 0.0829(11) 0.055(7) Uani 1 1 d . . . . .
H21 H -0.4616 1.0587 0.0568 0.066 Uiso 1 1 calc R U . . .
C22 C -0.356(2) 1.120(3) 0.0806(16) 0.087(10) Uani 1 1 d . . . . .
H22 H -0.3909 1.1982 0.0559 0.105 Uiso 1 1 calc R U . . .
C23 C -0.2558(17) 1.0822(19) 0.1180(12) 0.052(6) Uani 1 1 d . . . . .
H23 H -0.2213 1.1342 0.1167 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0555(16) 1.0651(18) 0.0876(11) 0.037(5) Uani 1 1 d . . . . .
C25 C 0.0120(15) 1.1200(16) 0.1407(11) 0.037(5) Uani 1 1 d . . . . .
H25 H -0.0336 1.0926 0.1802 0.045 Uiso 1 1 calc R U . . .
C26 C 0.0368(18) 1.2174(19) 0.1350(11) 0.046(5) Uani 1 1 d . . . . .
H26 H 0.0090 1.2531 0.1721 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1009(19) 1.264(2) 0.0765(13) 0.060(7) Uani 1 1 d . . . . .
H27 H 0.1167 1.3295 0.0734 0.072 Uiso 1 1 calc R U . . .
C28 C 0.141(2) 1.207(2) 0.0221(12) 0.064(8) Uani 1 1 d . . . . .
H28 H 0.1833 1.2359 -0.0186 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1187(18) 1.1071(18) 0.0276(11) 0.044(5) Uani 1 1 d . . . . .
H29 H 0.1462 1.0699 -0.0088 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5017(16) 0.3733(17) 0.2493(10) 0.036(5) Uani 1 1 d . . . . .
C31 C 0.5835(17) 0.4017(19) 0.1989(11) 0.049(6) Uani 1 1 d . . . . .
H31 H 0.5619 0.4461 0.1544 0.059 Uiso 1 1 calc R U . . .
C32 C 0.7000(19) 0.366(2) 0.2127(14) 0.071(8) Uani 1 1 d . . . . .
H32 H 0.7580 0.3814 0.1773 0.085 Uiso 1 1 calc R U . . .
C33 C 0.7274(16) 0.305(2) 0.2814(14) 0.065(8) Uani 1 1 d . . . . .
H33 H 0.8029 0.2842 0.2933 0.078 Uiso 1 1 calc R U . . .
C34 C 0.6448(19) 0.2759(19) 0.3297(13) 0.055(6) Uani 1 1 d . . . . .
H34 H 0.6649 0.2322 0.3746 0.066 Uiso 1 1 calc R U . . .
C35 C 0.5322(18) 0.3082(16) 0.3155(12) 0.046(6) Uani 1 1 d . . . . .
H35 H 0.4763 0.2866 0.3502 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3205(16) 0.533(2) 0.0727(9) 0.040(5) Uani 1 1 d . . . . .
C37 C 0.2310(16) 0.608(2) 0.0314(12) 0.061(8) Uani 1 1 d . . . . .
H37 H 0.1836 0.6822 0.0377 0.074 Uiso 1 1 calc R U . . .
C38 C 0.214(2) 0.570(3) -0.0191(15) 0.076(8) Uani 1 1 d . . . . .
H38 H 0.1519 0.6192 -0.0465 0.091 Uiso 1 1 calc R U . . .
C39 C 0.281(2) 0.463(2) -0.0313(11) 0.061(7) Uani 1 1 d . . . . .
H39 H 0.2674 0.4385 -0.0659 0.073 Uiso 1 1 calc R U . . .
C40 C 0.371(2) 0.394(3) 0.0104(14) 0.078(8) Uani 1 1 d . . . . .
H40 H 0.4194 0.3206 0.0026 0.093 Uiso 1 1 calc R U . . .
C41 C 0.397(2) 0.425(2) 0.0632(14) 0.072(8) Uani 1 1 d . . . . .
H41 H 0.4598 0.3765 0.0898 0.086 Uiso 1 1 calc R U . . .
C42 C 0.2772(17) 1.0587(18) 0.2344(13) 0.054(6) Uani 1 1 d . . . . .
H42A H 0.2027 1.0716 0.2650 0.064 Uiso 1 1 calc R U . . .
H42B H 0.2673 1.0437 0.1926 0.064 Uiso 1 1 calc R U . . .
C43 C 0.308(2) 1.163(2) 0.2151(13) 0.061(7) Uani 1 1 d . . . . .
H43A H 0.3494 1.1740 0.1681 0.074 Uiso 1 1 calc R U . . .
H43B H 0.2378 1.2328 0.2187 0.074 Uiso 1 1 calc R U . . .
C44 C 0.385(3) 1.129(3) 0.2687(16) 0.092(10) Uani 1 1 d . . . . .
H44A H 0.3379 1.1495 0.3113 0.111 Uiso 1 1 calc R U . . .
H44B H 0.4400 1.1692 0.2524 0.111 Uiso 1 1 calc R U . . .
C45 C 0.4520(18) 0.999(2) 0.2831(13) 0.059(7) Uani 1 1 d . . . . .
H45A H 0.5253 0.9794 0.2517 0.070 Uiso 1 1 calc R U . . .
H45B H 0.4705 0.9654 0.3313 0.070 Uiso 1 1 calc R U . . .
C46 C 0.5598(18) 0.669(2) 0.2844(13) 0.069(8) Uani 1 1 d . . . . .
H46A H 0.5529 0.7351 0.2439 0.083 Uiso 1 1 calc R U . . .
H46B H 0.5280 0.6181 0.2755 0.083 Uiso 1 1 calc R U . . .
C47 C 0.6880(18) 0.602(2) 0.2988(13) 0.065(7) Uani 1 1 d . . . . .
H47A H 0.7278 0.5407 0.2737 0.078 Uiso 1 1 calc R U . . .
H47B H 0.7315 0.6537 0.2860 0.078 Uiso 1 1 calc R U . . .
C48 C 0.6757(19) 0.551(2) 0.3758(13) 0.060(7) Uani 1 1 d . . . . .
H48A H 0.7469 0.5352 0.3954 0.072 Uiso 1 1 calc R U . . .
H48B H 0.6623 0.4788 0.3866 0.072 Uiso 1 1 calc R U . . .
C49 C 0.5693(19) 0.643(2) 0.4049(11) 0.060(7) Uani 1 1 d . . . . .
H49A H 0.5260 0.6073 0.4453 0.072 Uiso 1 1 calc R U . . .
H49B H 0.5937 0.6951 0.4184 0.072 Uiso 1 1 calc R U . . .
O1 O -0.0482(9) 0.6478(11) 0.2851(6) 0.035(3) Uani 1 1 d . . . . .
O2 O 0.0763(9) 0.6877(10) 0.3518(6) 0.030(3) Uani 1 1 d . . . . .
O3 O 0.0674(10) 0.4928(11) 0.3858(7) 0.039(3) Uani 1 1 d . . . . .
O4 O -0.1124(9) 0.6520(10) 0.4125(6) 0.031(3) Uani 1 1 d . . . . .
O5 O 0.0282(10) 0.7707(11) 0.1371(6) 0.036(3) Uani 1 1 d . . . . .
O6 O 0.0929(11) 0.8549(11) 0.2109(7) 0.042(4) Uani 1 1 d . . . . .
O7 O -0.1168(10) 0.9350(11) 0.1914(6) 0.040(4) Uani 1 1 d . . . . .
O8 O 0.0386(11) 0.9655(11) 0.0879(7) 0.042(4) Uani 1 1 d . . . . .
O11 O 0.3880(9) 0.3974(10) 0.2338(7) 0.035(3) Uani 1 1 d . . . . .
O12 O 0.3424(11) 0.5713(11) 0.1248(7) 0.041(3) Uani 1 1 d . . . . .
O13 O 0.2502(9) 0.7805(10) 0.3071(7) 0.036(3) Uani 1 1 d . . . . .
O14 O 0.3712(10) 0.9589(11) 0.2702(7) 0.041(3) Uani 1 1 d . . . . .
O15 O 0.4972(12) 0.7072(13) 0.3463(8) 0.057(4) Uani 1 1 d . . . . .
09 O 0.3050(9) 0.6073(11) 0.2413(7) 0.035(3) Uani 1 1 d . . . . .
010 O 0.1816(10) 0.5139(11) 0.2116(7) 0.038(3) Uani 1 1 d . . . . .
P1 P -0.0050(4) 0.6264(4) 0.3521(3) 0.0330(12) Uani 1 1 d . . . . .
P2 P 0.0168(4) 0.8738(4) 0.1585(3) 0.0325(12) Uani 1 1 d . . . . .
P3 P 0.2961(4) 0.5278(5) 0.2057(3) 0.0334(13) Uani 1 1 d . . . . .
Zn1 Zn 0.01332(17) 0.6135(2) 0.18904(12) 0.0356(6) Uani 1 1 d . . . . .
Zn2 Zn 0.07311(18) 0.8582(2) 0.31621(12) 0.0361(6) Uani 1 1 d . . . . .
Zn3 Zn 0.26790(18) 0.6177(2) 0.34809(12) 0.0376(6) Uani 1 1 d . . . . .
Zn4 Zn 0.28660(18) 0.7893(2) 0.20746(12) 0.0373(6) Uani 1 1 d . . . . .
Zn5 Zn 0.32477(19) 0.8320(2) 0.35795(13) 0.0398(6) 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 Zn1 1.91(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 Zn2 1.95(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 Zn3 1.94(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 Zn4 1.951(18) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 Zn5 1.97(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.34(3) . ?
C6 O3 1.38(2) . ?
C6 C11 1.42(2) . ?
C7 C8 1.37(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.40(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.36(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.38(3) . ?
C12 C17 1.39(3) . ?
C12 O4 1.40(2) . ?
C13 C14 1.38(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.37(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.38(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.32(3) . ?
C18 C19 1.36(3) . ?
C18 O7 1.39(2) . ?
C19 C20 1.39(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.30(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.38(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.43(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.36(3) . ?
C24 C29 1.37(3) . ?
C24 O8 1.39(2) . ?
C25 C26 1.39(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.38(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.40(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.40(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.34(3) . ?
C30 C35 1.37(3) . ?
C30 O11 1.40(2) . ?
C31 C32 1.39(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.40(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.33(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.36(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.37(3) . ?
C36 C41 1.37(3) . ?
C36 O12 1.42(2) . ?
C37 C38 1.36(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.35(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.37(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.39(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O14 1.45(2) . ?
C42 C43 1.46(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.45(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.50(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O14 1.41(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 O15 1.43(3) . ?
C46 C47 1.51(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.48(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.51(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O15 1.46(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
O1 P1 1.472(13) . ?
O1 Zn1 2.034(13) . ?
O2 P1 1.524(12) . ?
O2 Zn2 2.080(12) . ?
O2 Zn3 2.159(10) . ?
O3 P1 1.580(12) . ?
O4 P1 1.588(12) . ?
O5 P2 1.475(14) . ?
O5 Zn1 2.036(13) . ?
O6 P2 1.476(14) . ?
O6 Zn2 2.098(13) . ?
O6 Zn4 2.187(12) . ?
O7 P2 1.600(12) . ?
O8 P2 1.590(13) . ?
O11 P3 1.598(12) . ?
O12 P3 1.602(13) . ?
O13 Zn4 1.937(13) . ?
O13 Zn5 1.939(13) . ?
O13 Zn3 1.941(12) . ?
O13 Zn2 1.994(11) . ?
O14 Zn5 2.154(13) . ?
O15 Zn5 2.093(13) . ?
09 P3 1.483(14) . ?
09 Zn3 2.137(13) . ?
09 Zn4 2.162(13) . ?
010 P3 1.482(13) . ?
010 Zn1 2.015(12) . ?
Zn2 Zn3 3.020(3) . ?
Zn2 Zn4 3.043(3) . ?
Zn3 Zn4 3.027(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 C1 H1A 109.5 . . ?
Zn1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Zn1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Zn2 C2 H2A 109.5 . . ?
Zn2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Zn2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Zn3 C3 H3A 109.5 . . ?
Zn3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Zn3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Zn4 C4 H4A 109.5 . . ?
Zn4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Zn4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Zn5 C5 H5A 109.5 . . ?
Zn5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Zn5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 O3 123.1(16) . . ?
C7 C6 C11 118.8(18) . . ?
O3 C6 C11 118.0(18) . . ?
C6 C7 C8 122.3(19) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 119(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 121(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.1(19) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C6 120(2) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C13 C12 C17 120(2) . . ?
C13 C12 O4 117.5(18) . . ?
C17 C12 O4 122.5(19) . . ?
C12 C13 C14 119(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 122.1(19) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 C14 118(2) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 122(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 119(2) . . ?
C16 C17 H17 120.5 . . ?
C12 C17 H17 120.5 . . ?
C23 C18 C19 121.8(19) . . ?
C23 C18 O7 118(2) . . ?
C19 C18 O7 119.8(18) . . ?
C18 C19 C20 120(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 123(2) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 117(2) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 H22 121.4 . . ?
C18 C23 C22 119(2) . . ?
C18 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C29 121(2) . . ?
C25 C24 O8 124.2(18) . . ?
C29 C24 O8 114.4(18) . . ?
C24 C25 C26 118.9(19) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 123(2) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 C28 116(2) . . ?
C26 C27 H27 121.9 . . ?
C28 C27 H27 121.9 . . ?
C29 C28 C27 122(2) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C24 C29 C28 119(2) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C35 120.3(19) . . ?
C31 C30 O11 121.0(17) . . ?
C35 C30 O11 118.3(17) . . ?
C30 C31 C32 121(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 117.9(18) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C34 C33 C32 119.6(19) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 122(2) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C30 119.1(19) . . ?
C34 C35 H35 120.4 . . ?
C30 C35 H35 120.4 . . ?
C37 C36 C41 123(2) . . ?
C37 C36 O12 120(2) . . ?
C41 C36 O12 117.1(19) . . ?
C38 C37 C36 118(2) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C39 C38 C37 123(3) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C40 116(3) . . ?
C38 C39 H39 122.1 . . ?
C40 C39 H39 122.1 . . ?
C39 C40 C41 125(3) . . ?
C39 C40 H40 117.4 . . ?
C41 C40 H40 117.4 . . ?
C36 C41 C40 114(2) . . ?
C36 C41 H41 122.9 . . ?
C40 C41 H41 122.9 . . ?
O14 C42 C43 109.2(18) . . ?
O14 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
O14 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C44 C43 C42 100(2) . . ?
C44 C43 H43A 111.9 . . ?
C42 C43 H43A 111.9 . . ?
C44 C43 H43B 111.9 . . ?
C42 C43 H43B 111.9 . . ?
H43A C43 H43B 109.6 . . ?
C43 C44 C45 108(2) . . ?
C43 C44 H44A 110.1 . . ?
C45 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
C45 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
O14 C45 C44 102.5(18) . . ?
O14 C45 H45A 111.3 . . ?
C44 C45 H45A 111.3 . . ?
O14 C45 H45B 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
O15 C46 C47 106(2) . . ?
O15 C46 H46A 110.6 . . ?
C47 C46 H46A 110.6 . . ?
O15 C46 H46B 110.6 . . ?
C47 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
C48 C47 C46 101.9(18) . . ?
C48 C47 H47A 111.4 . . ?
C46 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
C46 C47 H47B 111.4 . . ?
H47A C47 H47B 109.2 . . ?
C47 C48 C49 105.5(18) . . ?
C47 C48 H48A 110.6 . . ?
C49 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
C49 C48 H48B 110.6 . . ?
H48A C48 H48B 108.8 . . ?
O15 C49 C48 103.4(18) . . ?
O15 C49 H49A 111.1 . . ?
C48 C49 H49A 111.1 . . ?
O15 C49 H49B 111.1 . . ?
C48 C49 H49B 111.1 . . ?
H49A C49 H49B 109.0 . . ?
P1 O1 Zn1 140.3(7) . . ?
P1 O2 Zn2 136.2(7) . . ?
P1 O2 Zn3 128.8(7) . . ?
Zn2 O2 Zn3 90.8(4) . . ?
C6 O3 P1 121.8(11) . . ?
C12 O4 P1 125.6(11) . . ?
P2 O5 Zn1 134.6(8) . . ?
P2 O6 Zn2 138.0(7) . . ?
P2 O6 Zn4 131.2(8) . . ?
Zn2 O6 Zn4 90.5(5) . . ?
C18 O7 P2 121.4(12) . . ?
C24 O8 P2 122.6(13) . . ?
C30 O11 P3 122.8(12) . . ?
C36 O12 P3 120.0(11) . . ?
Zn4 O13 Zn5 124.3(6) . . ?
Zn4 O13 Zn3 102.6(6) . . ?
Zn5 O13 Zn3 111.8(6) . . ?
Zn4 O13 Zn2 101.5(6) . . ?
Zn5 O13 Zn2 113.2(6) . . ?
Zn3 O13 Zn2 100.3(5) . . ?
C45 O14 C42 108.7(16) . . ?
C45 O14 Zn5 114.4(13) . . ?
C42 O14 Zn5 119.0(11) . . ?
C46 O15 C49 110.5(16) . . ?
C46 O15 Zn5 127.5(13) . . ?
C49 O15 Zn5 122.0(13) . . ?
P3 09 Zn3 133.2(8) . . ?
P3 09 Zn4 133.1(8) . . ?
Zn3 09 Zn4 89.5(5) . . ?
P3 010 Zn1 138.9(8) . . ?
O1 P1 O2 117.5(7) . . ?
O1 P1 O3 114.1(8) . . ?
O2 P1 O3 103.6(7) . . ?
O1 P1 O4 111.1(7) . . ?
O2 P1 O4 109.3(7) . . ?
O3 P1 O4 99.5(6) . . ?
O5 P2 O6 117.9(8) . . ?
O5 P2 O8 105.9(8) . . ?
O6 P2 O8 110.7(8) . . ?
O5 P2 O7 110.2(7) . . ?
O6 P2 O7 105.3(7) . . ?
O8 P2 O7 106.3(7) . . ?
010 P3 09 120.5(7) . . ?
010 P3 O11 104.4(7) . . ?
09 P3 O11 109.5(7) . . ?
010 P3 O12 110.4(8) . . ?
09 P3 O12 104.8(7) . . ?
O11 P3 O12 106.6(7) . . ?
C1 Zn1 010 120.1(7) . . ?
C1 Zn1 O1 119.9(8) . . ?
010 Zn1 O1 95.2(5) . . ?
C1 Zn1 O5 118.5(8) . . ?
010 Zn1 O5 101.1(5) . . ?
O1 Zn1 O5 97.1(5) . . ?
C2 Zn2 O13 131.1(8) . . ?
C2 Zn2 O2 125.5(7) . . ?
O13 Zn2 O2 84.6(4) . . ?
C2 Zn2 O6 125.9(8) . . ?
O13 Zn2 O6 84.1(5) . . ?
O2 Zn2 O6 91.8(5) . . ?
C2 Zn2 Zn3 143.6(7) . . ?
O13 Zn2 Zn3 39.2(3) . . ?
O2 Zn2 Zn3 45.6(3) . . ?
O6 Zn2 Zn3 90.4(3) . . ?
C2 Zn2 Zn4 142.4(6) . . ?
O13 Zn2 Zn4 38.6(4) . . ?
O2 Zn2 Zn4 91.8(3) . . ?
O6 Zn2 Zn4 45.9(3) . . ?
Zn3 Zn2 Zn4 59.90(7) . . ?
O13 Zn3 C3 135.6(8) . . ?
O13 Zn3 09 84.2(5) . . ?
C3 Zn3 09 125.6(8) . . ?
O13 Zn3 O2 83.8(4) . . ?
C3 Zn3 O2 118.9(7) . . ?
09 Zn3 O2 96.4(4) . . ?
O13 Zn3 Zn2 40.5(3) . . ?
C3 Zn3 Zn2 140.7(7) . . ?
09 Zn3 Zn2 93.5(3) . . ?
O2 Zn3 Zn2 43.5(3) . . ?
O13 Zn3 Zn4 38.6(4) . . ?
C3 Zn3 Zn4 150.3(6) . . ?
09 Zn3 Zn4 45.6(4) . . ?
O2 Zn3 Zn4 90.8(3) . . ?
Zn2 Zn3 Zn4 60.43(7) . . ?
O13 Zn4 C4 149.1(8) . . ?
O13 Zn4 09 83.6(5) . . ?
C4 Zn4 09 114.7(7) . . ?
O13 Zn4 O6 83.1(5) . . ?
C4 Zn4 O6 118.2(7) . . ?
09 Zn4 O6 93.5(5) . . ?
O13 Zn4 Zn3 38.7(4) . . ?
C4 Zn4 Zn3 149.8(6) . . ?
09 Zn4 Zn3 44.9(3) . . ?
O6 Zn4 Zn3 88.6(3) . . ?
O13 Zn4 Zn2 40.0(3) . . ?
C4 Zn4 Zn2 150.1(6) . . ?
09 Zn4 Zn2 92.4(3) . . ?
O6 Zn4 Zn2 43.6(4) . . ?
Zn3 Zn4 Zn2 59.67(7) . . ?
O13 Zn5 C5 137.7(8) . . ?
O13 Zn5 O15 97.3(6) . . ?
C5 Zn5 O15 108.3(9) . . ?
O13 Zn5 O14 97.3(5) . . ?
C5 Zn5 O14 115.1(8) . . ?
O15 Zn5 O14 90.4(5) . . ?

_refine_diff_density_max         0.816
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.158

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_comp4
_database_code_depnum_ccdc_archive 'CCDC 1499965'
_audit_update_record             
;
2016-08-18 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H60 O26 P6 Zn9'
_chemical_formula_weight         1490.83

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.8404(2)
_cell_length_b                   12.5132(2)
_cell_length_c                   16.2848(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.804(2)
_cell_angle_gamma                90
_cell_volume                     2570.17(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5651
_cell_measurement_theta_min      3.0166
_cell_measurement_theta_max      29.1128
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    4.382
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            11586
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5918
_reflns_number_gt                5119
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0232P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5918
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.2150(2) -0.05017(18) -0.33011(15) 0.0221(6) Uani 1 1 d . . . . .
H1A H 0.2782 -0.0944 -0.3291 0.033 Uiso 1 1 calc R U . . .
H1B H 0.2321 0.0247 -0.3394 0.033 Uiso 1 1 calc R U . . .
H1C H 0.1585 -0.0743 -0.3754 0.033 Uiso 1 1 calc R U . . .
C2 C 0.34414(18) 0.01572(18) 0.18558(15) 0.0185(5) Uani 1 1 d . . . . .
H2A H 0.3587 0.0920 0.1800 0.028 Uiso 1 1 calc R U . . .
H2B H 0.4071 -0.0259 0.1799 0.028 Uiso 1 1 calc R U . . .
H2C H 0.3263 0.0023 0.2406 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0739(2) -0.37008(17) 0.08642(15) 0.0211(5) Uani 1 1 d . . . . .
H3A H 0.0620 -0.3710 0.1441 0.032 Uiso 1 1 calc R U . . .
H3B H 0.1388 -0.4097 0.0831 0.032 Uiso 1 1 calc R U . . .
H3C H 0.0136 -0.4036 0.0497 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0951(2) -0.11838(19) 0.31948(14) 0.0239(6) Uani 1 1 d . . . . .
H4A H 0.1005 -0.1965 0.3208 0.036 Uiso 1 1 calc R U . . .
H4B H 0.0488 -0.0950 0.3574 0.036 Uiso 1 1 calc R U . . .
H4C H 0.1658 -0.0872 0.3372 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3621(2) 0.15486(19) -0.14219(15) 0.0211(5) Uani 1 1 d . . . . .
H5A H 0.3416 0.1134 -0.1938 0.032 Uiso 1 1 calc R U . . .
H5B H 0.4394 0.1537 -0.1249 0.032 Uiso 1 1 calc R U . . .
H5C H 0.3380 0.2288 -0.1521 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2121(2) 0.29671(18) -0.00084(14) 0.0200(5) Uani 1 1 d . . . . .
H6A H 0.1937 0.2619 0.0484 0.030 Uiso 1 1 calc R U . . .
H6B H 0.1863 0.3706 -0.0042 0.030 Uiso 1 1 calc R U . . .
H6C H 0.2893 0.2965 0.0037 0.030 Uiso 1 1 calc R U . . .
C7 C 0.47432(19) -0.1179(2) -0.07590(16) 0.0251(6) Uani 1 1 d . . . . .
H7A H 0.4994 -0.1882 -0.0902 0.038 Uiso 1 1 calc R U . . .
H7B H 0.5352 -0.0729 -0.0528 0.038 Uiso 1 1 calc R U . . .
H7C H 0.4340 -0.0842 -0.1263 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3715(2) -0.3691(2) 0.01106(16) 0.0322(7) Uani 1 1 d . . . . .
H8A H 0.4413 -0.3373 0.0313 0.048 Uiso 1 1 calc R U . . .
H8B H 0.3802 -0.4420 -0.0086 0.048 Uiso 1 1 calc R U . . .
H8C H 0.3313 -0.3710 0.0566 0.048 Uiso 1 1 calc R U . . .
C9 C -0.1898(2) -0.2191(2) -0.26365(14) 0.0218(5) Uani 1 1 d . . . . .
H9A H -0.1916 -0.1510 -0.2937 0.033 Uiso 1 1 calc R U . . .
H9B H -0.2624 -0.2446 -0.2657 0.033 Uiso 1 1 calc R U . . .
H9C H -0.1501 -0.2718 -0.2899 0.033 Uiso 1 1 calc R U . . .
C10 C 0.0344(2) -0.38776(16) -0.14042(15) 0.0195(5) Uani 1 1 d . . . . .
H10A H 0.0902 -0.3898 -0.0903 0.029 Uiso 1 1 calc R U . . .
H10B H 0.0445 -0.4470 -0.1775 0.029 Uiso 1 1 calc R U . . .
H10C H -0.0350 -0.3944 -0.1242 0.029 Uiso 1 1 calc R U . . .
O1 O 0.13262(12) 0.08336(11) -0.16795(9) 0.0114(3) Uani 1 1 d . . . . .
O2 O 0.16393(12) 0.05467(11) -0.01054(9) 0.0122(3) Uani 1 1 d . . . . .
O3 O 0.31359(12) 0.10827(12) -0.07666(10) 0.0154(3) Uani 1 1 d . . . . .
O4 O 0.16322(12) 0.23907(11) -0.07566(9) 0.0139(3) Uani 1 1 d . . . . .
O5 O 0.23802(12) -0.14053(12) -0.12314(9) 0.0164(3) Uani 1 1 d . . . . .
O6 O 0.24162(12) -0.17172(11) 0.03287(9) 0.0130(3) Uani 1 1 d . . . . .
O7 O 0.40646(12) -0.13028(12) -0.01412(10) 0.0170(3) Uani 1 1 d . . . . .
O8 O 0.31459(13) -0.30546(12) -0.05726(10) 0.0191(4) Uani 1 1 d . . . . .
O9 O 0.01353(12) -0.09595(11) -0.21217(9) 0.0116(3) Uani 1 1 d . . . . .
O10 O 0.01075(12) -0.16306(11) -0.06442(9) 0.0120(3) Uani 1 1 d . . . . .
O11 O -0.13841(12) -0.20381(12) -0.17731(9) 0.0132(3) Uani 1 1 d . . . . .
O12 O 0.03991(12) -0.28667(11) -0.18389(9) 0.0144(3) Uani 1 1 d . . . . .
O13 O 0.07631(11) -0.07651(11) 0.09701(9) 0.0105(3) Uani 1 1 d . . . . .
P1 P 0.19026(4) 0.11728(4) -0.08262(3) 0.01025(12) Uani 1 1 d . . . . .
P2 P 0.29425(5) -0.18345(4) -0.04222(4) 0.01195(12) Uani 1 1 d . . . . .
P3 P -0.01509(5) -0.18384(4) -0.15661(3) 0.00993(12) Uani 1 1 d . . . . .
Zn1 Zn 0.16772(2) -0.06316(2) -0.22352(2) 0.01262(7) Uani 1 1 d . . . . .
Zn2 Zn 0.22515(2) -0.02668(2) 0.09839(2) 0.01187(6) Uani 1 1 d . . . . .
Zn3 Zn 0.08852(2) -0.22204(2) 0.05111(2) 0.01203(6) Uani 1 1 d . . . . .
Zn4 Zn 0.03574(2) -0.07137(2) 0.20546(2) 0.01120(6) Uani 1 1 d . . . . .
Zn5 Zn 0.0000 0.0000 0.0000 0.01051(8) Uani 1 2 d S . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Zn1 1.950(2) . ?
C2 Zn2 1.954(2) . ?
C3 Zn3 1.959(2) . ?
C4 Zn4 1.961(2) . ?
C5 O3 1.455(3) . ?
C6 O4 1.453(3) . ?
C7 O7 1.457(3) . ?
C8 O8 1.449(3) . ?
C9 O11 1.449(3) . ?
C10 O12 1.458(2) . ?
O1 P1 1.5078(15) . ?
O1 Zn1 2.1299(14) . ?
O1 Zn4 2.1387(15) 3 ?
O2 P1 1.5016(15) . ?
O2 Zn2 2.0683(14) . ?
O2 Zn5 2.2502(15) . ?
O3 P1 1.5724(16) . ?
O4 P1 1.5718(15) . ?
O5 P2 1.4798(16) . ?
O5 Zn1 1.9674(15) . ?
O6 P2 1.5109(15) . ?
O6 Zn2 2.1358(14) . ?
O6 Zn3 2.1374(15) . ?
O7 P2 1.5752(16) . ?
O8 P2 1.5757(15) . ?
O9 P3 1.5125(15) . ?
O9 Zn1 2.0638(15) . ?
O9 Zn4 2.1958(14) 3 ?
O10 P3 1.4983(15) . ?
O10 Zn3 2.0923(14) . ?
O10 Zn5 2.3102(14) . ?
O11 P3 1.5759(16) . ?
O12 P3 1.5714(15) . ?
O13 Zn4 1.9338(14) . ?
O13 Zn5 1.9473(14) . ?
O13 Zn3 1.9857(14) . ?
O13 Zn2 2.0065(15) . ?
Zn2 Zn3 3.0232(3) . ?
Zn2 Zn5 3.0496(3) . ?
Zn3 Zn5 3.0577(2) . ?
Zn4 O1 2.1388(15) 3 ?
Zn4 O9 2.1959(14) 3 ?
Zn5 O13 1.9473(14) 3 ?
Zn5 O2 2.2502(15) 3 ?
Zn5 O10 2.3102(14) 3 ?
Zn5 Zn2 3.0496(3) 3 ?
Zn5 Zn3 3.0577(2) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 O1 Zn1 121.83(8) . . ?
P1 O1 Zn4 125.33(9) . 3 ?
Zn1 O1 Zn4 95.82(6) . 3 ?
P1 O2 Zn2 145.30(10) . . ?
P1 O2 Zn5 124.69(9) . . ?
Zn2 O2 Zn5 89.74(5) . . ?
C5 O3 P1 119.40(14) . . ?
C6 O4 P1 118.36(14) . . ?
P2 O5 Zn1 171.80(10) . . ?
P2 O6 Zn2 126.02(8) . . ?
P2 O6 Zn3 130.27(9) . . ?
Zn2 O6 Zn3 90.06(6) . . ?
C7 O7 P2 118.50(15) . . ?
C8 O8 P2 119.16(14) . . ?
P3 O9 Zn1 122.87(9) . . ?
P3 O9 Zn4 123.98(9) . 3 ?
Zn1 O9 Zn4 96.03(6) . 3 ?
P3 O10 Zn3 144.94(9) . . ?
P3 O10 Zn5 125.98(8) . . ?
Zn3 O10 Zn5 87.84(5) . . ?
C9 O11 P3 118.99(14) . . ?
C10 O12 P3 120.54(14) . . ?
Zn4 O13 Zn5 122.94(7) . . ?
Zn4 O13 Zn3 115.35(7) . . ?
Zn5 O13 Zn3 102.05(6) . . ?
Zn4 O13 Zn2 113.48(7) . . ?
Zn5 O13 Zn2 100.93(6) . . ?
Zn3 O13 Zn2 98.45(6) . . ?
O2 P1 O1 115.47(8) . . ?
O2 P1 O4 111.37(8) . . ?
O1 P1 O4 105.22(8) . . ?
O2 P1 O3 106.63(9) . . ?
O1 P1 O3 110.57(9) . . ?
O4 P1 O3 107.37(8) . . ?
O5 P2 O6 117.90(9) . . ?
O5 P2 O7 111.86(9) . . ?
O6 P2 O7 104.32(9) . . ?
O5 P2 O8 106.30(9) . . ?
O6 P2 O8 109.41(9) . . ?
O7 P2 O8 106.57(9) . . ?
O10 P3 O9 116.12(8) . . ?
O10 P3 O12 113.49(9) . . ?
O9 P3 O12 104.71(8) . . ?
O10 P3 O11 105.47(9) . . ?
O9 P3 O11 109.54(8) . . ?
O12 P3 O11 107.25(8) . . ?
C1 Zn1 O5 127.56(9) . . ?
C1 Zn1 O9 124.07(9) . . ?
O5 Zn1 O9 97.25(6) . . ?
C1 Zn1 O1 115.62(8) . . ?
O5 Zn1 O1 99.86(6) . . ?
O9 Zn1 O1 81.38(6) . . ?
C2 Zn2 O13 134.90(8) . . ?
C2 Zn2 O2 127.53(8) . . ?
O13 Zn2 O2 86.29(6) . . ?
C2 Zn2 O6 117.17(8) . . ?
O13 Zn2 O6 85.05(6) . . ?
O2 Zn2 O6 92.70(6) . . ?
C2 Zn2 Zn3 137.90(7) . . ?
O13 Zn2 Zn3 40.52(4) . . ?
O2 Zn2 Zn3 94.04(4) . . ?
O6 Zn2 Zn3 44.99(4) . . ?
C2 Zn2 Zn5 152.51(7) . . ?
O13 Zn2 Zn5 38.83(4) . . ?
O2 Zn2 Zn5 47.55(4) . . ?
O6 Zn2 Zn5 90.20(4) . . ?
Zn3 Zn2 Zn5 60.463(7) . . ?
C3 Zn3 O13 137.56(9) . . ?
C3 Zn3 O10 122.79(8) . . ?
O13 Zn3 O10 87.53(6) . . ?
C3 Zn3 O6 117.42(8) . . ?
O13 Zn3 O6 85.51(6) . . ?
O10 Zn3 O6 93.87(6) . . ?
C3 Zn3 Zn2 140.61(7) . . ?
O13 Zn3 Zn2 41.03(4) . . ?
O10 Zn3 Zn2 95.75(4) . . ?
O6 Zn3 Zn2 44.95(4) . . ?
C3 Zn3 Zn5 152.61(8) . . ?
O13 Zn3 Zn5 38.52(4) . . ?
O10 Zn3 Zn5 49.03(4) . . ?
O6 Zn3 Zn5 89.95(4) . . ?
Zn2 Zn3 Zn5 60.196(7) . . ?
O13 Zn4 C4 137.00(9) . . ?
O13 Zn4 O1 99.66(6) . 3 ?
C4 Zn4 O1 116.25(9) . 3 ?
O13 Zn4 O9 101.93(6) . 3 ?
C4 Zn4 O9 107.66(8) . 3 ?
O1 Zn4 O9 78.22(5) 3 3 ?
O13 Zn5 O13 180.00(7) . 3 ?
O13 Zn5 O2 97.14(6) . 3 ?
O13 Zn5 O2 82.86(6) 3 3 ?
O13 Zn5 O2 82.86(6) . . ?
O13 Zn5 O2 97.14(6) 3 . ?
O2 Zn5 O2 180.0 3 . ?
O13 Zn5 O10 97.45(5) . 3 ?
O13 Zn5 O10 82.55(5) 3 3 ?
O2 Zn5 O10 95.60(5) 3 3 ?
O2 Zn5 O10 84.40(5) . 3 ?
O13 Zn5 O10 82.55(5) . . ?
O13 Zn5 O10 97.45(5) 3 . ?
O2 Zn5 O10 84.40(5) 3 . ?
O2 Zn5 O10 95.60(5) . . ?
O10 Zn5 O10 180.0 3 . ?
O13 Zn5 Zn2 40.24(4) . . ?
O13 Zn5 Zn2 139.76(4) 3 . ?
O2 Zn5 Zn2 137.30(4) 3 . ?
O2 Zn5 Zn2 42.71(4) . . ?
O10 Zn5 Zn2 89.40(4) 3 . ?
O10 Zn5 Zn2 90.60(4) . . ?
O13 Zn5 Zn2 139.76(4) . 3 ?
O13 Zn5 Zn2 40.24(4) 3 3 ?
O2 Zn5 Zn2 42.70(4) 3 3 ?
O2 Zn5 Zn2 137.29(4) . 3 ?
O10 Zn5 Zn2 90.60(4) 3 3 ?
O10 Zn5 Zn2 89.40(4) . 3 ?
Zn2 Zn5 Zn2 180.0 . 3 ?
O13 Zn5 Zn3 39.43(4) . . ?
O13 Zn5 Zn3 140.57(4) 3 . ?
O2 Zn5 Zn3 90.48(4) 3 . ?
O2 Zn5 Zn3 89.53(4) . . ?
O10 Zn5 Zn3 136.86(4) 3 . ?
O10 Zn5 Zn3 43.14(4) . . ?
Zn2 Zn5 Zn3 59.342(7) . . ?
Zn2 Zn5 Zn3 120.658(7) 3 . ?
O13 Zn5 Zn3 140.57(4) . 3 ?
O13 Zn5 Zn3 39.43(4) 3 3 ?
O2 Zn5 Zn3 89.52(4) 3 3 ?
O2 Zn5 Zn3 90.48(4) . 3 ?
O10 Zn5 Zn3 43.14(4) 3 3 ?
O10 Zn5 Zn3 136.86(4) . 3 ?
Zn2 Zn5 Zn3 120.659(7) . 3 ?
Zn2 Zn5 Zn3 59.342(7) 3 3 ?
Zn3 Zn5 Zn3 180.0 . 3 ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.092

_shelxl_version_number           2014/6



