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

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_rem538

#---------------------------------------------------------------
#-------------   STRUCTURE 4 -----------------------------------
#---------------------------------------------------------------


_audit_creation_method           ?
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H48 Mg O6 2+,2 C21 H21 O3 Zn -,C4 H8 O'
_chemical_formula_sum            'C70 H98 Mg O13 Zn2'
_chemical_formula_weight         1302.53

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'
Mg Mg 0.0486 0.0363 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.1808(3)
_cell_length_b                   12.1808(3)
_cell_length_c                   44.474(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6598.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3175
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      28.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             2776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    0.799
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Enhance optics'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            11087
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.217
_diffrn_reflns_theta_max         23.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.796
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.796
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.789
_reflns_number_total             4726
_reflns_number_gt                3052
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.780

_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, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1206P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 978 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4726
_refine_ls_number_parameters     523
_refine_ls_number_restraints     1396
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1729
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      1.001
_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
Zn Zn 0.42887(10) 0.77301(11) 0.41382(2) 0.0627(5) Uani 1 1 d . . . . .
O1 O 0.4289(9) 1.0212(8) 0.4523(3) 0.112(3) Uani 1 1 d D U . . .
C1 C 0.4702(9) 0.8271(9) 0.4551(2) 0.065(2) Uani 1 1 d D U . . .
C2 C 0.4619(9) 0.9272(11) 0.4675(2) 0.076(3) Uani 1 1 d D U . . .
C3 C 0.4782(10) 0.9540(11) 0.4984(3) 0.084(3) Uani 1 1 d D U . . .
H3 H 0.4668 1.0260 0.5060 0.100 Uiso 1 1 calc R U . . .
C4 C 0.5112(10) 0.8688(12) 0.5161(3) 0.089(3) Uani 1 1 d D U . . .
H4 H 0.5235 0.8832 0.5369 0.106 Uiso 1 1 calc R U . . .
C5 C 0.5280(10) 0.7634(12) 0.5059(3) 0.094(3) Uani 1 1 d D U . . .
H5 H 0.5515 0.7058 0.5188 0.112 Uiso 1 1 calc R U . . .
C6 C 0.5086(10) 0.7474(10) 0.4761(2) 0.081(3) Uani 1 1 d D U . . .
H6 H 0.5219 0.6757 0.4686 0.097 Uiso 1 1 calc R U . . .
C7 C 0.4437(14) 1.0253(15) 0.4241(4) 0.120(5) Uani 1 1 d D U . . .
H7A H 0.4168 1.0956 0.4163 0.180 Uiso 1 1 calc R U . . .
H7B H 0.5223 1.0183 0.4197 0.180 Uiso 1 1 calc R U . . .
H7C H 0.4037 0.9651 0.4144 0.180 Uiso 1 1 calc R U . . .
O2 O 0.2604(10) 0.5941(10) 0.4210(2) 0.132(3) Uani 1 1 d D U . . .
C8 C 0.2702(11) 0.7611(13) 0.4011(3) 0.106(4) Uani 1 1 d D U . . .
C9 C 0.2043(13) 0.6835(15) 0.4050(3) 0.129(4) Uani 1 1 d D U . . .
C10 C 0.0892(12) 0.6675(16) 0.3979(4) 0.132(4) Uani 1 1 d D U . . .
H10 H 0.0442 0.6070 0.4034 0.159 Uiso 1 1 calc R U . . .
C11 C 0.0593(14) 0.7587(17) 0.3816(4) 0.147(5) Uani 1 1 d D U . . .
H11 H -0.0137 0.7554 0.3742 0.177 Uiso 1 1 calc R U . . .
C12 C 0.1173(13) 0.8600(16) 0.3734(4) 0.137(5) Uani 1 1 d D U . . .
H12 H 0.0879 0.9193 0.3621 0.165 Uiso 1 1 calc R U . . .
C13 C 0.2172(10) 0.8539(12) 0.3845(2) 0.093(3) Uani 1 1 d D U . . .
H13 H 0.2618 0.9170 0.3816 0.112 Uiso 1 1 calc R U . . .
C14 C 0.1794(19) 0.5185(19) 0.4251(5) 0.198(8) Uani 1 1 d D U . . .
H14A H 0.2090 0.4547 0.4357 0.297 Uiso 1 1 calc R U . . .
H14B H 0.1199 0.5511 0.4369 0.297 Uiso 1 1 calc R U . . .
H14C H 0.1509 0.4954 0.4054 0.297 Uiso 1 1 calc R U . . .
O3 O 0.5723(8) 0.5867(9) 0.4093(2) 0.108(3) Uani 1 1 d D U . . .
C15 C 0.5517(11) 0.7435(12) 0.3838(3) 0.102(3) Uani 1 1 d D U . . .
C16 C 0.6133(11) 0.6554(13) 0.3854(3) 0.105(3) Uani 1 1 d D U . . .
C17 C 0.7083(11) 0.6247(13) 0.3691(3) 0.107(4) Uani 1 1 d D U . . .
H17 H 0.7506 0.5603 0.3724 0.128 Uiso 1 1 calc R U . . .
C18 C 0.7295(13) 0.7028(14) 0.3477(3) 0.116(4) Uani 1 1 d D U . . .
H18 H 0.7923 0.6904 0.3355 0.140 Uiso 1 1 calc R U . . .
C19 C 0.6709(13) 0.7972(15) 0.3417(3) 0.124(4) Uani 1 1 d D U . . .
H19 H 0.6887 0.8434 0.3252 0.148 Uiso 1 1 calc R U . . .
C20 C 0.5882(12) 0.8203(13) 0.3602(3) 0.108(4) Uani 1 1 d D U . . .
H20 H 0.5513 0.8886 0.3581 0.129 Uiso 1 1 calc R U . . .
C21 C 0.6303(15) 0.4924(14) 0.4123(4) 0.144(6) Uani 1 1 d D U . . .
H21A H 0.5993 0.4488 0.4288 0.217 Uiso 1 1 calc R U . . .
H21B H 0.6265 0.4504 0.3936 0.217 Uiso 1 1 calc R U . . .
H21C H 0.7071 0.5100 0.4168 0.217 Uiso 1 1 calc R U . . .
Mg Mg 0.5233(2) 0.4767(2) 0.2500 0.0409(10) Uani 1 2 d S T P A .
O4 O 0.6056(5) 0.3863(5) 0.21690(11) 0.0495(15) Uani 1 1 d D U . . .
C22 C 0.5922(15) 0.4008(14) 0.1827(3) 0.051(3) Uani 0.496(10) 1 d D U P A 1
H22A H 0.5137 0.3992 0.1769 0.062 Uiso 0.496(10) 1 calc R U P A 1
H22B H 0.6248 0.4710 0.1759 0.062 Uiso 0.496(10) 1 calc R U P A 1
C23 C 0.6511(17) 0.3073(17) 0.1699(3) 0.054(3) Uani 0.496(10) 1 d D U P A 1
H23A H 0.6787 0.3251 0.1495 0.065 Uiso 0.496(10) 1 calc R U P A 1
H23B H 0.6025 0.2423 0.1685 0.065 Uiso 0.496(10) 1 calc R U P A 1
C24 C 0.7446(18) 0.286(2) 0.1911(4) 0.058(4) Uani 0.496(10) 1 d D U P A 1
H24A H 0.7686 0.2085 0.1900 0.070 Uiso 0.496(10) 1 calc R U P A 1
H24B H 0.8079 0.3342 0.1865 0.070 Uiso 0.496(10) 1 calc R U P A 1
C25 C 0.6988(15) 0.3114(17) 0.2204(3) 0.058(3) Uani 0.496(10) 1 d D U P A 1
H25A H 0.7556 0.3460 0.2332 0.069 Uiso 0.496(10) 1 calc R U P A 1
H25B H 0.6742 0.2430 0.2303 0.069 Uiso 0.496(10) 1 calc R U P A 1
C22' C 0.5590(13) 0.2832(13) 0.2039(3) 0.052(3) Uani 0.504(10) 1 d D U P A 2
H22C H 0.5621 0.2221 0.2186 0.063 Uiso 0.504(10) 1 calc R U P A 2
H22D H 0.4821 0.2938 0.1973 0.063 Uiso 0.504(10) 1 calc R U P A 2
C23' C 0.6327(15) 0.2628(18) 0.1780(4) 0.057(3) Uani 0.504(10) 1 d D U P A 2
H23C H 0.6057 0.3013 0.1599 0.069 Uiso 0.504(10) 1 calc R U P A 2
H23D H 0.6376 0.1833 0.1736 0.069 Uiso 0.504(10) 1 calc R U P A 2
C24' C 0.7416(16) 0.307(2) 0.1875(6) 0.062(4) Uani 0.504(10) 1 d D U P A 2
H24C H 0.7836 0.2510 0.1988 0.074 Uiso 0.504(10) 1 calc R U P A 2
H24D H 0.7851 0.3303 0.1698 0.074 Uiso 0.504(10) 1 calc R U P A 2
C25' C 0.7155(12) 0.4013(14) 0.2068(4) 0.056(3) Uani 0.504(10) 1 d D U P A 2
H25C H 0.7664 0.4044 0.2241 0.067 Uiso 0.504(10) 1 calc R U P A 2
H25D H 0.7220 0.4706 0.1953 0.067 Uiso 0.504(10) 1 calc R U P A 2
O5 O 0.6453(5) 0.5940(5) 0.24822(13) 0.0590(17) Uani 1 1 d D U . . .
C26 C 0.6742(15) 0.6781(16) 0.2276(4) 0.066(3) Uani 0.511(10) 1 d D U P A 1
H26A H 0.6188 0.7375 0.2284 0.079 Uiso 0.511(10) 1 calc R U P A 1
H26B H 0.6750 0.6480 0.2069 0.079 Uiso 0.511(10) 1 calc R U P A 1
C27 C 0.7809(17) 0.722(2) 0.2349(4) 0.074(4) Uani 0.511(10) 1 d D U P A 1
H27A H 0.7796 0.8030 0.2340 0.088 Uiso 0.511(10) 1 calc R U P A 1
H27B H 0.8363 0.6948 0.2204 0.088 Uiso 0.511(10) 1 calc R U P A 1
C28 C 0.8079(19) 0.6847(19) 0.2654(5) 0.073(4) Uani 0.511(10) 1 d D U P A 1
H28A H 0.8867 0.6653 0.2667 0.087 Uiso 0.511(10) 1 calc R U P A 1
H28B H 0.7921 0.7433 0.2802 0.087 Uiso 0.511(10) 1 calc R U P A 1
C29 C 0.7396(14) 0.5884(15) 0.2713(4) 0.067(3) Uani 0.511(10) 1 d D U P A 1
H29A H 0.7105 0.5904 0.2920 0.080 Uiso 0.511(10) 1 calc R U P A 1
H29B H 0.7826 0.5201 0.2686 0.080 Uiso 0.511(10) 1 calc R U P A 1
C26' C 0.7419(15) 0.6008(17) 0.2275(4) 0.070(3) Uani 0.489(10) 1 d D U P A 2
H26C H 0.7801 0.5291 0.2267 0.084 Uiso 0.489(10) 1 calc R U P A 2
H26D H 0.7173 0.6199 0.2070 0.084 Uiso 0.489(10) 1 calc R U P A 2
C27' C 0.8159(17) 0.685(2) 0.2389(6) 0.074(4) Uani 0.489(10) 1 d D U P A 2
H27C H 0.8308 0.7407 0.2232 0.089 Uiso 0.489(10) 1 calc R U P A 2
H27D H 0.8865 0.6520 0.2453 0.089 Uiso 0.489(10) 1 calc R U P A 2
C28' C 0.7599(16) 0.7361(19) 0.2649(5) 0.070(4) Uani 0.489(10) 1 d D U P A 2
H28C H 0.7951 0.7122 0.2839 0.084 Uiso 0.489(10) 1 calc R U P A 2
H28D H 0.7651 0.8170 0.2636 0.084 Uiso 0.489(10) 1 calc R U P A 2
C29' C 0.6452(14) 0.7022(14) 0.2645(4) 0.065(3) Uani 0.489(10) 1 d D U P A 2
H29C H 0.5995 0.7567 0.2537 0.078 Uiso 0.489(10) 1 calc R U P A 2
H29D H 0.6167 0.6935 0.2852 0.078 Uiso 0.489(10) 1 calc R U P A 2
O6 O 0.4341(5) 0.5565(5) 0.21652(12) 0.0510(15) Uani 1 1 d D U . . .
C30 C 0.3206(13) 0.5235(14) 0.2067(4) 0.060(3) Uani 0.503(11) 1 d D U P A 1
H30A H 0.3240 0.4577 0.1936 0.072 Uiso 0.503(11) 1 calc R U P A 1
H30B H 0.2742 0.5065 0.2243 0.072 Uiso 0.503(11) 1 calc R U P A 1
C31 C 0.2756(16) 0.6169(17) 0.1901(5) 0.066(4) Uani 0.503(11) 1 d D U P A 1
H31A H 0.2425 0.6715 0.2038 0.079 Uiso 0.503(11) 1 calc R U P A 1
H31B H 0.2199 0.5929 0.1753 0.079 Uiso 0.503(11) 1 calc R U P A 1
C32 C 0.3745(18) 0.662(2) 0.1750(4) 0.065(4) Uani 0.503(11) 1 d D U P A 1
H32A H 0.3923 0.6186 0.1567 0.078 Uiso 0.503(11) 1 calc R U P A 1
H32B H 0.3630 0.7393 0.1691 0.078 Uiso 0.503(11) 1 calc R U P A 1
C33 C 0.4635(15) 0.6522(14) 0.1975(4) 0.061(3) Uani 0.503(11) 1 d D U P A 1
H33A H 0.4681 0.7198 0.2098 0.073 Uiso 0.503(11) 1 calc R U P A 1
H33B H 0.5351 0.6402 0.1875 0.073 Uiso 0.503(11) 1 calc R U P A 1
C30' C 0.3531(16) 0.6411(16) 0.2214(4) 0.061(3) Uani 0.497(11) 1 d D U P A 2
H30C H 0.3878 0.7098 0.2285 0.073 Uiso 0.497(11) 1 calc R U P A 2
H30D H 0.2974 0.6173 0.2362 0.073 Uiso 0.497(11) 1 calc R U P A 2
C31' C 0.3027(17) 0.656(2) 0.1908(4) 0.066(3) Uani 0.497(11) 1 d D U P A 2
H31C H 0.2422 0.6035 0.1875 0.079 Uiso 0.497(11) 1 calc R U P A 2
H31D H 0.2740 0.7319 0.1884 0.079 Uiso 0.497(11) 1 calc R U P A 2
C32' C 0.395(2) 0.636(2) 0.1697(4) 0.062(4) Uani 0.497(11) 1 d D U P A 2
H32C H 0.3670 0.6132 0.1497 0.074 Uiso 0.497(11) 1 calc R U P A 2
H32D H 0.4411 0.7017 0.1674 0.074 Uiso 0.497(11) 1 calc R U P A 2
C33' C 0.4559(16) 0.5467(15) 0.1839(3) 0.058(3) Uani 0.497(11) 1 d D U P A 2
H33C H 0.5354 0.5541 0.1797 0.069 Uiso 0.497(11) 1 calc R U P A 2
H33D H 0.4307 0.4746 0.1762 0.069 Uiso 0.497(11) 1 calc R U P A 2
O7 O 0.2024(16) 0.8266(19) 0.2505(11) 0.135(6) Uani 0.5 1 d D U P B -1
C34 C 0.200(2) 0.904(3) 0.2245(8) 0.142(7) Uani 0.5 1 d D U P B -1
H34A H 0.2651 0.9528 0.2248 0.170 Uiso 0.5 1 calc R U P B -1
H34B H 0.1993 0.8629 0.2052 0.170 Uiso 0.5 1 calc R U P B -1
C35 C 0.101(3) 0.965(3) 0.2285(8) 0.142(8) Uani 0.5 1 d D U P B -1
H35A H 0.0604 0.9698 0.2093 0.171 Uiso 0.5 1 calc R U P B -1
H35B H 0.1178 1.0401 0.2355 0.171 Uiso 0.5 1 calc R U P B -1
C36 C 0.034(2) 0.906(3) 0.2513(8) 0.139(8) Uani 0.5 1 d D U P B -1
H36A H 0.0347 0.9464 0.2706 0.166 Uiso 0.5 1 calc R U P B -1
H36B H -0.0431 0.8993 0.2444 0.166 Uiso 0.5 1 calc R U P B -1
C37 C 0.085(2) 0.797(3) 0.2546(9) 0.136(7) Uani 0.5 1 d D U P B -1
H37A H 0.0593 0.7454 0.2390 0.163 Uiso 0.5 1 calc R U P B -1
H37B H 0.0710 0.7655 0.2748 0.163 Uiso 0.5 1 calc R U P B -1


_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
Zn C1 2.014(10) . ?
Zn C8 2.019(13) . ?
Zn C15 2.038(13) . ?
O1 C2 1.390(14) . ?
O1 C7 1.268(14) . ?
C1 C2 1.343(14) . ?
C1 C6 1.428(14) . ?
C2 C3 1.424(14) . ?
C3 H3 0.950 . ?
C3 C4 1.365(16) . ?
C4 H4 0.950 . ?
C4 C5 1.378(16) . ?
C5 H5 0.950 . ?
C5 C6 1.359(14) . ?
C6 H6 0.950 . ?
C7 H7A 0.980 . ?
C7 H7B 0.980 . ?
C7 H7C 0.980 . ?
O2 C9 1.469(16) . ?
O2 C14 1.362(17) . ?
C8 C9 1.252(17) . ?
C8 C13 1.497(16) . ?
C9 C10 1.450(18) . ?
C10 H10 0.950 . ?
C10 C11 1.375(19) . ?
C11 H11 0.950 . ?
C11 C12 1.468(19) . ?
C12 H12 0.950 . ?
C12 C13 1.315(16) . ?
C13 H13 0.950 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
O3 C16 1.439(15) . ?
O3 C21 1.355(15) . ?
C15 C16 1.311(16) . ?
C15 C20 1.475(17) . ?
C16 C17 1.417(16) . ?
C17 H17 0.950 . ?
C17 C18 1.370(18) . ?
C18 H18 0.950 . ?
C18 C19 1.380(18) . ?
C19 H19 0.950 . ?
C19 C20 1.330(16) . ?
C20 H20 0.950 . ?
C21 H21A 0.980 . ?
C21 H21B 0.980 . ?
C21 H21C 0.980 . ?
Mg O4 2.093(6) . ?
Mg O4 2.093(6) 8_665 ?
Mg O5 2.063(6) . ?
Mg O5 2.063(6) 8_665 ?
Mg O6 2.085(6) . ?
Mg O6 2.085(6) 8_665 ?
O4 C22 1.539(13) . ?
O4 C25 1.464(14) . ?
O4 C22' 1.494(14) . ?
O4 C25' 1.424(14) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C22 C23 1.463(17) . ?
C23 H23A 0.990 . ?
C23 H23B 0.990 . ?
C23 C24 1.501(19) . ?
C24 H24A 0.990 . ?
C24 H24B 0.990 . ?
C24 C25 1.452(18) . ?
C25 H25A 0.990 . ?
C25 H25B 0.990 . ?
C22' H22C 0.990 . ?
C22' H22D 0.990 . ?
C22' C23' 1.482(17) . ?
C23' H23C 0.990 . ?
C23' H23D 0.990 . ?
C23' C24' 1.492(19) . ?
C24' H24C 0.990 . ?
C24' H24D 0.990 . ?
C24' C25' 1.468(18) . ?
C25' H25C 0.990 . ?
C25' H25D 0.990 . ?
O5 C26 1.418(15) . ?
O5 C29 1.541(15) . ?
O5 C26' 1.496(15) . ?
O5 C29' 1.503(15) . ?
C26 H26A 0.990 . ?
C26 H26B 0.990 . ?
C26 C27 1.441(17) . ?
C27 H27A 0.990 . ?
C27 H27B 0.990 . ?
C27 C28 1.467(19) . ?
C28 H28A 0.990 . ?
C28 H28B 0.990 . ?
C28 C29 1.462(17) . ?
C29 H29A 0.990 . ?
C29 H29B 0.990 . ?
C26' H26C 0.990 . ?
C26' H26D 0.990 . ?
C26' C27' 1.458(18) . ?
C27' H27C 0.990 . ?
C27' H27D 0.990 . ?
C27' C28' 1.478(19) . ?
C28' H28C 0.990 . ?
C28' H28D 0.990 . ?
C28' C29' 1.456(18) . ?
C29' H29C 0.990 . ?
C29' H29D 0.990 . ?
O6 C30 1.505(14) . ?
O6 C33 1.484(14) . ?
O6 C30' 1.442(14) . ?
O6 C33' 1.482(14) . ?
C30 H30A 0.990 . ?
C30 H30B 0.990 . ?
C30 C31 1.462(17) . ?
C31 H31A 0.990 . ?
C31 H31B 0.990 . ?
C31 C32 1.483(19) . ?
C32 H32A 0.990 . ?
C32 H32B 0.990 . ?
C32 C33 1.481(18) . ?
C33 H33A 0.990 . ?
C33 H33B 0.990 . ?
C30' H30C 0.990 . ?
C30' H30D 0.990 . ?
C30' C31' 1.503(17) . ?
C31' H31C 0.990 . ?
C31' H31D 0.990 . ?
C31' C32' 1.483(19) . ?
C32' H32C 0.990 . ?
C32' H32D 0.990 . ?
C32' C33' 1.457(17) . ?
C33' H33C 0.990 . ?
C33' H33D 0.990 . ?
O7 C34 1.49(2) . ?
O7 C37 1.49(2) . ?
C34 H34A 0.990 . ?
C34 H34B 0.990 . ?
C34 C35 1.433(19) . ?
C35 H35A 0.990 . ?
C35 H35B 0.990 . ?
C35 C36 1.48(2) . ?
C36 H36A 0.990 . ?
C36 H36B 0.990 . ?
C36 C37 1.475(19) . ?
C37 H37A 0.990 . ?
C37 H37B 0.990 . ?

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
C1 Zn C8 121.2(4) . . ?
C1 Zn C15 118.1(4) . . ?
C8 Zn C15 120.5(5) . . ?
C2 O1 C7 118.3(12) . . ?
Zn C1 C2 130.9(9) . . ?
Zn C1 C6 117.2(8) . . ?
C2 C1 C6 111.8(10) . . ?
O1 C2 C1 124.6(10) . . ?
O1 C2 C3 108.8(11) . . ?
C1 C2 C3 126.5(12) . . ?
C2 C3 H3 122.5 . . ?
C2 C3 C4 115.1(11) . . ?
H3 C3 C4 122.5 . . ?
C3 C4 H4 117.9 . . ?
C3 C4 C5 124.2(11) . . ?
H4 C4 C5 117.9 . . ?
C4 C5 H5 122.3 . . ?
C4 C5 C6 115.4(12) . . ?
H5 C5 C6 122.3 . . ?
C1 C6 C5 126.8(12) . . ?
C1 C6 H6 116.6 . . ?
C5 C6 H6 116.6 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 O2 C14 103.2(15) . . ?
Zn C8 C9 129.0(13) . . ?
Zn C8 C13 119.8(11) . . ?
C9 C8 C13 111.2(13) . . ?
O2 C9 C8 109.2(14) . . ?
O2 C9 C10 117.1(15) . . ?
C8 C9 C10 133.7(17) . . ?
C9 C10 H10 127.4 . . ?
C9 C10 C11 105.2(17) . . ?
H10 C10 C11 127.4 . . ?
C10 C11 H11 113.5 . . ?
C10 C11 C12 133.1(17) . . ?
H11 C11 C12 113.5 . . ?
C11 C12 H12 126.1 . . ?
C11 C12 C13 107.7(16) . . ?
H12 C12 C13 126.1 . . ?
C8 C13 C12 128.8(15) . . ?
C8 C13 H13 115.6 . . ?
C12 C13 H13 115.6 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 O3 C21 112.7(13) . . ?
Zn C15 C16 121.8(12) . . ?
Zn C15 C20 125.2(11) . . ?
C16 C15 C20 112.8(13) . . ?
O3 C16 C15 108.6(12) . . ?
O3 C16 C17 120.5(14) . . ?
C15 C16 C17 130.8(15) . . ?
C16 C17 H17 125.5 . . ?
C16 C17 C18 109.1(14) . . ?
H17 C17 C18 125.5 . . ?
C17 C18 H18 116.0 . . ?
C17 C18 C19 128.0(15) . . ?
H18 C18 C19 116.0 . . ?
C18 C19 H19 121.6 . . ?
C18 C19 C20 116.7(16) . . ?
H19 C19 C20 121.6 . . ?
C15 C20 C19 122.2(15) . . ?
C15 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 Mg O4 89.5(3) . 8_665 ?
O4 Mg O5 89.6(2) . . ?
O4 Mg O5 88.9(3) . 8_665 ?
O4 Mg O5 88.9(3) 8_665 . ?
O4 Mg O5 89.6(2) 8_665 8_665 ?
O4 Mg O6 89.6(2) . . ?
O4 Mg O6 179.0(3) . 8_665 ?
O4 Mg O6 89.6(2) 8_665 8_665 ?
O4 Mg O6 179.0(3) 8_665 . ?
O5 Mg O5 177.8(4) . 8_665 ?
O5 Mg O6 91.4(3) . . ?
O5 Mg O6 90.1(2) . 8_665 ?
O5 Mg O6 91.4(3) 8_665 8_665 ?
O5 Mg O6 90.1(2) 8_665 . ?
O6 Mg O6 91.3(3) . 8_665 ?
Mg O4 C22 125.7(7) . . ?
Mg O4 C25 128.6(7) . . ?
Mg O4 C22' 122.1(6) . . ?
Mg O4 C25' 127.2(7) . . ?
C22 O4 C25 105.0(9) . . ?
C22' O4 C25' 110.1(9) . . ?
O4 C22 H22A 110.9 . . ?
O4 C22 H22B 110.9 . . ?
O4 C22 C23 104.2(11) . . ?
H22A C22 H22B 108.9 . . ?
H22A C22 C23 110.9 . . ?
H22B C22 C23 110.9 . . ?
C22 C23 H23A 110.7 . . ?
C22 C23 H23B 110.7 . . ?
C22 C23 C24 105.1(13) . . ?
H23A C23 H23B 108.8 . . ?
H23A C23 C24 110.7 . . ?
H23B C23 C24 110.7 . . ?
C23 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
C23 C24 C25 103.6(13) . . ?
H24A C24 H24B 109.0 . . ?
H24A C24 C25 111.0 . . ?
H24B C24 C25 111.0 . . ?
O4 C25 C24 109.6(12) . . ?
O4 C25 H25A 109.7 . . ?
O4 C25 H25B 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O4 C22' H22C 111.3 . . ?
O4 C22' H22D 111.3 . . ?
O4 C22' C23' 102.2(11) . . ?
H22C C22' H22D 109.2 . . ?
H22C C22' C23' 111.3 . . ?
H22D C22' C23' 111.3 . . ?
C22' C23' H23C 110.8 . . ?
C22' C23' H23D 110.8 . . ?
C22' C23' C24' 104.9(13) . . ?
H23C C23' H23D 108.8 . . ?
H23C C23' C24' 110.8 . . ?
H23D C23' C24' 110.8 . . ?
C23' C24' H24C 110.8 . . ?
C23' C24' H24D 110.8 . . ?
C23' C24' C25' 104.8(14) . . ?
H24C C24' H24D 108.9 . . ?
H24C C24' C25' 110.8 . . ?
H24D C24' C25' 110.8 . . ?
O4 C25' C24' 106.7(13) . . ?
O4 C25' H25C 110.4 . . ?
O4 C25' H25D 110.4 . . ?
C24' C25' H25C 110.4 . . ?
C24' C25' H25D 110.4 . . ?
H25C C25' H25D 108.6 . . ?
Mg O5 C26 134.7(8) . . ?
Mg O5 C29 118.7(7) . . ?
Mg O5 C26' 128.9(8) . . ?
Mg O5 C29' 126.0(8) . . ?
C26 O5 C29 106.1(10) . . ?
C26' O5 C29' 104.4(10) . . ?
O5 C26 H26A 109.6 . . ?
O5 C26 H26B 109.6 . . ?
O5 C26 C27 110.2(13) . . ?
H26A C26 H26B 108.1 . . ?
H26A C26 C27 109.6 . . ?
H26B C26 C27 109.6 . . ?
C26 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
C26 C27 C28 107.2(14) . . ?
H27A C27 H27B 108.5 . . ?
H27A C27 C28 110.3 . . ?
H27B C27 C28 110.3 . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
C27 C28 C29 106.6(13) . . ?
H28A C28 H28B 108.6 . . ?
H28A C28 C29 110.4 . . ?
H28B C28 C29 110.4 . . ?
O5 C29 C28 105.6(12) . . ?
O5 C29 H29A 110.6 . . ?
O5 C29 H29B 110.6 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
H29A C29 H29B 108.8 . . ?
O5 C26' H26C 110.1 . . ?
O5 C26' H26D 110.1 . . ?
O5 C26' C27' 108.1(12) . . ?
H26C C26' H26D 108.4 . . ?
H26C C26' C27' 110.1 . . ?
H26D C26' C27' 110.1 . . ?
C26' C27' H27C 110.4 . . ?
C26' C27' H27D 110.4 . . ?
C26' C27' C28' 106.4(14) . . ?
H27C C27' H27D 108.6 . . ?
H27C C27' C28' 110.4 . . ?
H27D C27' C28' 110.4 . . ?
C27' C28' H28C 110.0 . . ?
C27' C28' H28D 110.0 . . ?
C27' C28' C29' 108.3(14) . . ?
H28C C28' H28D 108.4 . . ?
H28C C28' C29' 110.0 . . ?
H28D C28' C29' 110.0 . . ?
O5 C29' C28' 104.7(12) . . ?
O5 C29' H29C 110.8 . . ?
O5 C29' H29D 110.8 . . ?
C28' C29' H29C 110.8 . . ?
C28' C29' H29D 110.8 . . ?
H29C C29' H29D 108.9 . . ?
Mg O6 C30 124.2(7) . . ?
Mg O6 C33 130.4(7) . . ?
Mg O6 C30' 125.6(7) . . ?
Mg O6 C33' 124.7(7) . . ?
C30 O6 C33 105.4(9) . . ?
C30' O6 C33' 109.1(9) . . ?
O6 C30 H30A 110.4 . . ?
O6 C30 H30B 110.4 . . ?
O6 C30 C31 106.4(12) . . ?
H30A C30 H30B 108.6 . . ?
H30A C30 C31 110.4 . . ?
H30B C30 C31 110.4 . . ?
C30 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
C30 C31 C32 102.2(15) . . ?
H31A C31 H31B 109.2 . . ?
H31A C31 C32 111.3 . . ?
H31B C31 C32 111.3 . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
C31 C32 C33 105.0(14) . . ?
H32A C32 H32B 108.8 . . ?
H32A C32 C33 110.8 . . ?
H32B C32 C33 110.8 . . ?
O6 C33 C32 105.7(12) . . ?
O6 C33 H33A 110.6 . . ?
O6 C33 H33B 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
O6 C30' H30C 111.1 . . ?
O6 C30' H30D 111.1 . . ?
O6 C30' C31' 103.4(12) . . ?
H30C C30' H30D 109.0 . . ?
H30C C30' C31' 111.1 . . ?
H30D C30' C31' 111.1 . . ?
C30' C31' H31C 111.0 . . ?
C30' C31' H31D 111.0 . . ?
C30' C31' C32' 104.0(14) . . ?
H31C C31' H31D 109.0 . . ?
H31C C31' C32' 111.0 . . ?
H31D C31' C32' 111.0 . . ?
C31' C32' H32C 111.0 . . ?
C31' C32' H32D 111.0 . . ?
C31' C32' C33' 104.0(14) . . ?
H32C C32' H32D 109.0 . . ?
H32C C32' C33' 111.0 . . ?
H32D C32' C33' 111.0 . . ?
O6 C33' C32' 105.7(12) . . ?
O6 C33' H33C 110.6 . . ?
O6 C33' H33D 110.6 . . ?
C32' C33' H33C 110.6 . . ?
C32' C33' H33D 110.6 . . ?
H33C C33' H33D 108.7 . . ?
C34 O7 C37 103(2) . . ?
O7 C34 H34A 110.9 . . ?
O7 C34 H34B 110.9 . . ?
O7 C34 C35 104.2(17) . . ?
H34A C34 H34B 108.9 . . ?
H34A C34 C35 110.9 . . ?
H34B C34 C35 110.9 . . ?
C34 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
C34 C35 C36 107.5(17) . . ?
H35A C35 H35B 108.5 . . ?
H35A C35 C36 110.2 . . ?
H35B C35 C36 110.2 . . ?
C35 C36 H36A 110.6 . . ?
C35 C36 H36B 110.6 . . ?
C35 C36 C37 105.7(18) . . ?
H36A C36 H36B 108.7 . . ?
H36A C36 C37 110.6 . . ?
H36B C36 C37 110.6 . . ?
O7 C37 C36 100.1(17) . . ?
O7 C37 H37A 111.8 . . ?
O7 C37 H37B 111.8 . . ?
C36 C37 H37A 111.8 . . ?
C36 C37 H37B 111.8 . . ?
H37A C37 H37B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn C1 C2 O1 -5.8(18) . . . . ?
Zn C1 C2 C3 169.9(9) . . . . ?
C6 C1 C2 O1 178.6(11) . . . . ?
C6 C1 C2 C3 -5.7(16) . . . . ?
C7 O1 C2 C1 -26.0(19) . . . . ?
C7 O1 C2 C3 157.7(13) . . . . ?
O1 C2 C3 C4 -179.9(11) . . . . ?
C1 C2 C3 C4 3.9(18) . . . . ?
C2 C3 C4 C5 -0.4(19) . . . . ?
C3 C4 C5 C6 -0.4(19) . . . . ?
C4 C5 C6 C1 -2.0(19) . . . . ?
Zn C1 C6 C5 -171.5(10) . . . . ?
C2 C1 C6 C5 4.8(17) . . . . ?
Zn C8 C9 O2 -0.4(19) . . . . ?
Zn C8 C9 C10 177.5(12) . . . . ?
C13 C8 C9 O2 179.2(10) . . . . ?
C13 C8 C9 C10 -3(2) . . . . ?
C14 O2 C9 C8 177.1(14) . . . . ?
C14 O2 C9 C10 -1.2(18) . . . . ?
O2 C9 C10 C11 -176.4(13) . . . . ?
C8 C9 C10 C11 6(2) . . . . ?
C9 C10 C11 C12 -5(3) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C11 C12 C13 C8 3(2) . . . . ?
Zn C8 C13 C12 177.0(11) . . . . ?
C9 C8 C13 C12 -3(2) . . . . ?
Zn C15 C16 O3 4.5(14) . . . . ?
Zn C15 C16 C17 -172.9(10) . . . . ?
C20 C15 C16 O3 179.2(9) . . . . ?
C20 C15 C16 C17 1.9(19) . . . . ?
C21 O3 C16 C15 179.0(11) . . . . ?
C21 O3 C16 C17 -3.3(16) . . . . ?
O3 C16 C17 C18 179.6(11) . . . . ?
C15 C16 C17 C18 -3.4(19) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C20 5(2) . . . . ?
C18 C19 C20 C15 -7(2) . . . . ?
Zn C15 C20 C19 178.3(10) . . . . ?
C16 C15 C20 C19 3.7(18) . . . . ?
Mg O4 C22 C23 -170.4(11) . . . . ?
C25 O4 C22 C23 18.7(18) . . . . ?
C22' O4 C22 C23 -53.9(15) . . . . ?
C25' O4 C22 C23 63.0(15) . . . . ?
O4 C22 C23 C24 -33(2) . . . . ?
C22 C23 C24 C25 35(3) . . . . ?
C23 C24 C25 O4 -23(3) . . . . ?
Mg O4 C25 C24 -167.4(15) . . . . ?
C22 O4 C25 C24 3(2) . . . . ?
C22' O4 C25 C24 70(2) . . . . ?
C25' O4 C25 C24 -56(2) . . . . ?
Mg O4 C22' C23' 169.0(10) . . . . ?
C22 O4 C22' C23' 48.2(14) . . . . ?
C25 O4 C22' C23' -61.9(14) . . . . ?
C25' O4 C22' C23' -19.4(17) . . . . ?
O4 C22' C23' C24' 32(2) . . . . ?
C22' C23' C24' C25' -33(3) . . . . ?
Mg O4 C25' C24' 170.2(13) . . . . ?
C22 O4 C25' C24' -64.7(17) . . . . ?
C25 O4 C25' C24' 56.5(17) . . . . ?
C22' O4 C25' C24' -0.8(19) . . . . ?
C23' C24' C25' O4 21(2) . . . . ?
Mg O5 C26 C27 -168.5(14) . . . . ?
C29 O5 C26 C27 3(2) . . . . ?
C26' O5 C26 C27 -59.1(19) . . . . ?
C29' O5 C26 C27 68.9(19) . . . . ?
O5 C26 C27 C28 -15(3) . . . . ?
C26 C27 C28 C29 21(3) . . . . ?
C27 C28 C29 O5 -19(3) . . . . ?
Mg O5 C29 C28 -176.8(14) . . . . ?
C26 O5 C29 C28 10(2) . . . . ?
C26' O5 C29 C28 54.2(18) . . . . ?
C29' O5 C29 C28 -54.2(17) . . . . ?
Mg O5 C26' C27' -168.5(15) . . . . ?
C26 O5 C26' C27' 70.9(19) . . . . ?
C29 O5 C26' C27' -49.6(19) . . . . ?
C29' O5 C26' C27' 21(2) . . . . ?
O5 C26' C27' C28' -5(3) . . . . ?
C26' C27' C28' C29' -13(3) . . . . ?
C27' C28' C29' O5 26(3) . . . . ?
Mg O5 C29' C28' 160.4(12) . . . . ?
C26 O5 C29' C28' -67.4(17) . . . . ?
C29 O5 C29' C28' 46.5(16) . . . . ?
C26' O5 C29' C28' -28.3(19) . . . . ?
Mg O6 C30 C31 163.3(12) . . . . ?
C33 O6 C30 C31 -17.2(19) . . . . ?
C30' O6 C30 C31 44.9(16) . . . . ?
C33' O6 C30 C31 -70.0(16) . . . . ?
O6 C30 C31 C32 35(2) . . . . ?
C30 C31 C32 C33 -39(3) . . . . ?
C31 C32 C33 O6 29(2) . . . . ?
Mg O6 C33 C32 172.0(12) . . . . ?
C30 O6 C33 C32 -7.5(19) . . . . ?
C30' O6 C33 C32 -66.2(16) . . . . ?
C33' O6 C33 C32 62.0(16) . . . . ?
Mg O6 C30' C31' -171.4(12) . . . . ?
C30 O6 C30' C31' -54.9(16) . . . . ?
C33 O6 C30' C31' 61.4(16) . . . . ?
C33' O6 C30' C31' 17(2) . . . . ?
O6 C30' C31' C32' -33(2) . . . . ?
C30' C31' C32' C33' 37(3) . . . . ?
C31' C32' C33' O6 -27(2) . . . . ?
Mg O6 C33' C32' -165.9(14) . . . . ?
C30 O6 C33' C32' 67.9(18) . . . . ?
C33 O6 C33' C32' -46.3(18) . . . . ?
C30' O6 C33' C32' 6(2) . . . . ?
C37 O7 C34 C35 36(4) . . . . ?
O7 C34 C35 C36 -14(4) . . . . ?
C34 C35 C36 C37 -13(4) . . . . ?
C35 C36 C37 O7 35(4) . . . . ?
C34 O7 C37 C36 -44(3) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 1000413'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pgamat49

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 Cl I Mg N2 O5 Zn'
_chemical_formula_weight         816.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   16.1212(8)
_cell_length_b                   9.5045(6)
_cell_length_c                   24.1563(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.132(5)
_cell_angle_gamma                90.00
_cell_volume                     3664.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5051
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      29.77

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_min  0.83493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17865
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7990
_reflns_number_gt                4799
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    SIR
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0196P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7990
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0589
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_restrained_S_all      0.815
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.189467(13) 0.26234(3) 0.540573(10) 0.02710(7) Uani 1 1 d . . .
Zn1 Zn 0.32918(2) 0.10506(4) 0.542493(16) 0.01779(10) Uani 1 1 d . . .
Cl1 Cl 0.04855(4) -0.24652(9) 0.75333(3) 0.02204(18) Uani 1 1 d . . .
Mg1 Mg 0.11393(6) -0.20992(11) 0.67223(4) 0.0156(3) Uani 1 1 d . . .
O1 O 0.37960(11) 0.2268(2) 0.47831(9) 0.0250(6) Uani 1 1 d . . .
O2 O 0.22179(12) -0.3234(2) 0.70525(9) 0.0204(5) Uani 1 1 d . . .
O3 O 0.06581(12) -0.3913(2) 0.63250(8) 0.0188(5) Uani 1 1 d . . .
O4 O 0.01486(11) -0.0939(2) 0.63007(9) 0.0208(6) Uani 1 1 d . . .
O5 O 0.17294(11) -0.0236(2) 0.70088(9) 0.0191(5) Uani 1 1 d . . .
N1 N 0.42867(17) -0.1857(3) 0.64637(13) 0.0321(8) Uani 1 1 d . . .
N2 N 0.18143(15) -0.1817(3) 0.59845(11) 0.0187(7) Uani 1 1 d . . .
C1 C 0.33244(19) 0.2783(4) 0.42714(13) 0.0277(9) Uani 1 1 d . . .
H1A H 0.2910 0.3495 0.4353 0.033 Uiso 1 1 calc R . .
H1B H 0.3022 0.2001 0.4060 0.033 Uiso 1 1 calc R . .
C2 C 0.3954(2) 0.3434(4) 0.39377(15) 0.0299(9) Uani 1 1 d . . .
H2A H 0.4122 0.2761 0.3661 0.036 Uiso 1 1 calc R . .
H2B H 0.3728 0.4296 0.3742 0.036 Uiso 1 1 calc R . .
C3 C 0.4678(2) 0.3770(4) 0.43876(14) 0.0301(9) Uani 1 1 d . . .
H3A H 0.5213 0.3816 0.4232 0.036 Uiso 1 1 calc R . .
H3B H 0.4587 0.4673 0.4574 0.036 Uiso 1 1 calc R . .
C4 C 0.46729(17) 0.2564(4) 0.47812(13) 0.0261(8) Uani 1 1 d . . .
H4A H 0.4964 0.1740 0.4649 0.031 Uiso 1 1 calc R . .
H4B H 0.4948 0.2823 0.5160 0.031 Uiso 1 1 calc R . .
C5 C 0.40763(19) 0.1711(4) 0.60973(14) 0.0209(8) Uani 1 1 d . . .
C6 C 0.45064(18) 0.0849(4) 0.65142(14) 0.0194(8) Uani 1 1 d . . .
C7 C 0.50188(19) 0.1390(4) 0.69852(14) 0.0266(9) Uani 1 1 d . . .
H7 H 0.5289 0.0770 0.7262 0.032 Uiso 1 1 calc R . .
C8 C 0.5127(2) 0.2813(4) 0.70436(15) 0.0311(10) Uani 1 1 d . . .
H8 H 0.5476 0.3184 0.7360 0.037 Uiso 1 1 calc R . .
C9 C 0.47317(19) 0.3699(4) 0.66449(15) 0.0279(9) Uani 1 1 d . . .
H9 H 0.4812 0.4687 0.6683 0.033 Uiso 1 1 calc R . .
C10 C 0.4211(2) 0.3164(4) 0.61813(15) 0.0247(9) Uani 1 1 d . . .
H10 H 0.3937 0.3803 0.5913 0.030 Uiso 1 1 calc R . .
C11 C 0.43934(19) -0.0671(4) 0.64761(15) 0.0227(9) Uani 1 1 d . . .
C12 C 0.31018(16) -0.0762(3) 0.49989(13) 0.0140(7) Uani 1 1 d . . .
C13 C 0.26031(18) -0.1900(3) 0.51243(13) 0.0158(8) Uani 1 1 d . . .
C14 C 0.24818(19) -0.3123(4) 0.48055(15) 0.0242(9) Uani 1 1 d . . .
H14 H 0.2144 -0.3863 0.4915 0.029 Uiso 1 1 calc R . .
C15 C 0.2855(2) -0.3249(4) 0.43313(15) 0.0288(9) Uani 1 1 d . . .
H15 H 0.2765 -0.4063 0.4103 0.035 Uiso 1 1 calc R . .
C16 C 0.33630(19) -0.2176(4) 0.41918(14) 0.0249(9) Uani 1 1 d . . .
H16 H 0.3636 -0.2261 0.3870 0.030 Uiso 1 1 calc R . .
C17 C 0.34774(18) -0.0978(4) 0.45167(13) 0.0206(8) Uani 1 1 d . . .
H17 H 0.3831 -0.0260 0.4407 0.025 Uiso 1 1 calc R . .
C18 C 0.21726(19) -0.1824(3) 0.56092(14) 0.0158(8) Uani 1 1 d . . .
C19 C 0.2529(2) -0.3386(4) 0.76409(14) 0.0273(9) Uani 1 1 d . . .
H19A H 0.2148 -0.2930 0.7874 0.033 Uiso 1 1 calc R . .
H19B H 0.3095 -0.2971 0.7732 0.033 Uiso 1 1 calc R . .
C20 C 0.2552(2) -0.4949(4) 0.77281(16) 0.0411(11) Uani 1 1 d . . .
H20A H 0.2003 -0.5298 0.7809 0.049 Uiso 1 1 calc R . .
H20B H 0.2988 -0.5206 0.8043 0.049 Uiso 1 1 calc R . .
C21 C 0.2756(2) -0.5553(4) 0.71862(15) 0.0331(10) Uani 1 1 d . . .
H21A H 0.2374 -0.6340 0.7059 0.040 Uiso 1 1 calc R . .
H21B H 0.3341 -0.5900 0.7230 0.040 Uiso 1 1 calc R . .
C22 C 0.26333(19) -0.4322(4) 0.67715(15) 0.0263(9) Uani 1 1 d . . .
H22A H 0.3180 -0.3983 0.6683 0.032 Uiso 1 1 calc R . .
H22B H 0.2283 -0.4611 0.6420 0.032 Uiso 1 1 calc R . .
C23 C 0.03919(19) -0.5184(3) 0.65795(13) 0.0216(8) Uani 1 1 d . . .
H23A H 0.0349 -0.5031 0.6980 0.026 Uiso 1 1 calc R . .
H23B H 0.0786 -0.5966 0.6545 0.026 Uiso 1 1 calc R . .
C24 C -0.04556(19) -0.5484(4) 0.62510(13) 0.0247(8) Uani 1 1 d . . .
H24A H -0.0892 -0.4861 0.6367 0.030 Uiso 1 1 calc R . .
H24B H -0.0621 -0.6477 0.6291 0.030 Uiso 1 1 calc R . .
C25 C -0.02975(19) -0.5161(4) 0.56542(13) 0.0230(9) Uani 1 1 d . . .
H25A H -0.0104 -0.6011 0.5473 0.028 Uiso 1 1 calc R . .
H25B H -0.0812 -0.4804 0.5425 0.028 Uiso 1 1 calc R . .
C26 C 0.03787(19) -0.4043(4) 0.57268(13) 0.0219(8) Uani 1 1 d . . .
H26A H 0.0852 -0.4321 0.5530 0.026 Uiso 1 1 calc R . .
H26B H 0.0153 -0.3134 0.5572 0.026 Uiso 1 1 calc R . .
C27 C -0.07340(17) -0.1191(4) 0.63357(16) 0.0336(10) Uani 1 1 d . . .
H27A H -0.0826 -0.1296 0.6730 0.040 Uiso 1 1 calc R . .
H27B H -0.0930 -0.2056 0.6129 0.040 Uiso 1 1 calc R . .
C28 C -0.11926(19) 0.0085(4) 0.60743(16) 0.0310(10) Uani 1 1 d . . .
H28A H -0.1255 0.0813 0.6359 0.037 Uiso 1 1 calc R . .
H28B H -0.1754 -0.0171 0.5878 0.037 Uiso 1 1 calc R . .
C29 C -0.06243(18) 0.0587(4) 0.56661(14) 0.0263(9) Uani 1 1 d . . .
H29A H -0.0708 0.0030 0.5316 0.032 Uiso 1 1 calc R . .
H29B H -0.0716 0.1596 0.5575 0.032 Uiso 1 1 calc R . .
C30 C 0.02255(19) 0.0341(4) 0.59886(16) 0.0324(10) Uani 1 1 d . . .
H30A H 0.0649 0.0229 0.5732 0.039 Uiso 1 1 calc R . .
H30B H 0.0392 0.1137 0.6244 0.039 Uiso 1 1 calc R . .
C31 C 0.14423(18) 0.0777(4) 0.73813(14) 0.0248(9) Uani 1 1 d . . .
H31A H 0.0940 0.0427 0.7531 0.030 Uiso 1 1 calc R . .
H31B H 0.1304 0.1682 0.7187 0.030 Uiso 1 1 calc R . .
C32 C 0.21672(18) 0.0951(4) 0.78431(14) 0.0275(9) Uani 1 1 d . . .
H32A H 0.2128 0.0275 0.8150 0.033 Uiso 1 1 calc R . .
H32B H 0.2187 0.1919 0.7996 0.033 Uiso 1 1 calc R . .
C33 C 0.29396(18) 0.0646(4) 0.75539(14) 0.0234(8) Uani 1 1 d . . .
H33A H 0.3282 0.1505 0.7536 0.028 Uiso 1 1 calc R . .
H33B H 0.3293 -0.0095 0.7756 0.028 Uiso 1 1 calc R . .
C34 C 0.25791(16) 0.0152(4) 0.69689(14) 0.0208(8) Uani 1 1 d . . .
H34A H 0.2598 0.0917 0.6693 0.025 Uiso 1 1 calc R . .
H34B H 0.2897 -0.0665 0.6855 0.025 Uiso 1 1 calc R . .


_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
I1 Zn1 2.6981(4) . ?
Zn1 C12 2.008(3) . ?
Zn1 C5 2.013(3) . ?
Zn1 O1 2.182(2) . ?
Cl1 Mg1 2.3777(13) . ?
Mg1 O3 2.070(2) . ?
Mg1 O5 2.082(2) . ?
Mg1 O4 2.084(2) . ?
Mg1 O2 2.105(2) . ?
Mg1 N2 2.232(3) . ?
O1 C4 1.442(3) . ?
O1 C1 1.442(3) . ?
O2 C19 1.446(4) . ?
O2 C22 1.452(4) . ?
O3 C23 1.448(4) . ?
O3 C26 1.457(3) . ?
O4 C30 1.445(4) . ?
O4 C27 1.457(3) . ?
O5 C34 1.435(3) . ?
O5 C31 1.438(4) . ?
N1 C11 1.140(4) . ?
N2 C18 1.142(4) . ?
C1 C2 1.515(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.512(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.489(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.403(4) . ?
C5 C10 1.408(5) . ?
C6 C7 1.405(4) . ?
C6 C11 1.457(5) . ?
C7 C8 1.369(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.402(4) . ?
C12 C13 1.406(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.445(5) . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.500(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.508(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.535(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.507(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.512(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.515(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.496(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.506(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.539(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

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
C12 Zn1 C5 135.57(13) . . ?
C12 Zn1 O1 97.82(11) . . ?
C5 Zn1 O1 98.82(11) . . ?
C12 Zn1 I1 113.59(8) . . ?
C5 Zn1 I1 105.60(10) . . ?
O1 Zn1 I1 95.05(6) . . ?
O3 Mg1 O5 170.51(10) . . ?
O3 Mg1 O4 90.17(9) . . ?
O5 Mg1 O4 89.71(9) . . ?
O3 Mg1 O2 89.09(9) . . ?
O5 Mg1 O2 89.77(8) . . ?
O4 Mg1 O2 172.36(10) . . ?
O3 Mg1 N2 85.57(10) . . ?
O5 Mg1 N2 84.94(10) . . ?
O4 Mg1 N2 88.44(10) . . ?
O2 Mg1 N2 83.93(9) . . ?
O3 Mg1 Cl1 94.56(7) . . ?
O5 Mg1 Cl1 94.91(7) . . ?
O4 Mg1 Cl1 94.68(7) . . ?
O2 Mg1 Cl1 92.95(7) . . ?
N2 Mg1 Cl1 176.88(8) . . ?
C4 O1 C1 109.2(2) . . ?
C4 O1 Zn1 124.74(17) . . ?
C1 O1 Zn1 125.79(17) . . ?
C19 O2 C22 105.7(2) . . ?
C19 O2 Mg1 125.2(2) . . ?
C22 O2 Mg1 126.79(19) . . ?
C23 O3 C26 106.4(2) . . ?
C23 O3 Mg1 127.73(18) . . ?
C26 O3 Mg1 125.00(19) . . ?
C30 O4 C27 109.0(2) . . ?
C30 O4 Mg1 125.71(17) . . ?
C27 O4 Mg1 124.9(2) . . ?
C34 O5 C31 105.4(2) . . ?
C34 O5 Mg1 126.29(19) . . ?
C31 O5 Mg1 127.23(17) . . ?
C18 N2 Mg1 172.7(3) . . ?
O1 C1 C2 106.4(2) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C3 C2 C1 102.2(3) . . ?
C3 C2 H2A 111.3 . . ?
C1 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C1 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C4 C3 C2 102.9(3) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
O1 C4 C3 104.3(2) . . ?
O1 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
O1 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C6 C5 C10 114.8(3) . . ?
C6 C5 Zn1 126.0(3) . . ?
C10 C5 Zn1 119.2(3) . . ?
C5 C6 C7 122.8(3) . . ?
C5 C6 C11 119.3(3) . . ?
C7 C6 C11 117.9(3) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 122.4(4) . . ?
C9 C10 H10 118.8 . . ?
C5 C10 H10 118.8 . . ?
N1 C11 C6 177.2(4) . . ?
C17 C12 C13 113.2(3) . . ?
C17 C12 Zn1 119.9(2) . . ?
C13 C12 Zn1 126.9(2) . . ?
C14 C13 C12 124.2(3) . . ?
C14 C13 C18 116.4(3) . . ?
C12 C13 C18 119.4(3) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 123.7(3) . . ?
C16 C17 H17 118.2 . . ?
C12 C17 H17 118.2 . . ?
N2 C18 C13 177.0(3) . . ?
O2 C19 C20 103.6(3) . . ?
O2 C19 H19A 111.0 . . ?
C20 C19 H19A 111.0 . . ?
O2 C19 H19B 111.0 . . ?
C20 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
C19 C20 C21 105.1(3) . . ?
C19 C20 H20A 110.7 . . ?
C21 C20 H20A 110.7 . . ?
C19 C20 H20B 110.7 . . ?
C21 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C20 C21 C22 104.6(3) . . ?
C20 C21 H21A 110.8 . . ?
C22 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
C22 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
O2 C22 C21 105.3(3) . . ?
O2 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
O2 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
O3 C23 C24 103.6(2) . . ?
O3 C23 H23A 111.0 . . ?
C24 C23 H23A 111.0 . . ?
O3 C23 H23B 111.0 . . ?
C24 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C23 C24 C25 101.5(2) . . ?
C23 C24 H24A 111.5 . . ?
C25 C24 H24A 111.5 . . ?
C23 C24 H24B 111.5 . . ?
C25 C24 H24B 111.5 . . ?
H24A C24 H24B 109.3 . . ?
C26 C25 C24 104.2(3) . . ?
C26 C25 H25A 110.9 . . ?
C24 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
O3 C26 C25 106.9(3) . . ?
O3 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O3 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
O4 C27 C28 105.5(3) . . ?
O4 C27 H27A 110.6 . . ?
C28 C27 H27A 110.6 . . ?
O4 C27 H27B 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.8 . . ?
C27 C28 C29 102.7(3) . . ?
C27 C28 H28A 111.2 . . ?
C29 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C29 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C30 C29 C28 101.8(3) . . ?
C30 C29 H29A 111.4 . . ?
C28 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
C28 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
O4 C30 C29 105.3(3) . . ?
O4 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
O4 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
O5 C31 C32 104.6(2) . . ?
O5 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O5 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C31 C32 C33 103.6(3) . . ?
C31 C32 H32A 111.0 . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C33 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C34 C33 C32 104.6(2) . . ?
C34 C33 H33A 110.8 . . ?
C32 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C32 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
O5 C34 C33 105.0(3) . . ?
O5 C34 H34A 110.7 . . ?
C33 C34 H34A 110.7 . . ?
O5 C34 H34B 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 Zn1 O1 C4 -101.8(3) . . . . ?
C5 Zn1 O1 C4 36.8(3) . . . . ?
I1 Zn1 O1 C4 143.5(2) . . . . ?
C12 Zn1 O1 C1 71.8(3) . . . . ?
C5 Zn1 O1 C1 -149.6(3) . . . . ?
I1 Zn1 O1 C1 -42.9(3) . . . . ?
O3 Mg1 O2 C19 -122.4(2) . . . . ?
O5 Mg1 O2 C19 67.1(2) . . . . ?
O4 Mg1 O2 C19 153.1(7) . . . . ?
N2 Mg1 O2 C19 152.0(3) . . . . ?
Cl1 Mg1 O2 C19 -27.8(2) . . . . ?
O3 Mg1 O2 C22 37.7(2) . . . . ?
O5 Mg1 O2 C22 -132.8(2) . . . . ?
O4 Mg1 O2 C22 -46.8(9) . . . . ?
N2 Mg1 O2 C22 -47.9(2) . . . . ?
Cl1 Mg1 O2 C22 132.3(2) . . . . ?
O5 Mg1 O3 C23 150.8(5) . . . . ?
O4 Mg1 O3 C23 -119.9(2) . . . . ?
O2 Mg1 O3 C23 67.7(2) . . . . ?
N2 Mg1 O3 C23 151.7(2) . . . . ?
Cl1 Mg1 O3 C23 -25.2(2) . . . . ?
O5 Mg1 O3 C26 -41.4(7) . . . . ?
O4 Mg1 O3 C26 47.8(2) . . . . ?
O2 Mg1 O3 C26 -124.5(2) . . . . ?
N2 Mg1 O3 C26 -40.6(2) . . . . ?
Cl1 Mg1 O3 C26 142.6(2) . . . . ?
O3 Mg1 O4 C30 -129.0(3) . . . . ?
O5 Mg1 O4 C30 41.5(3) . . . . ?
O2 Mg1 O4 C30 -44.6(9) . . . . ?
N2 Mg1 O4 C30 -43.5(3) . . . . ?
Cl1 Mg1 O4 C30 136.4(2) . . . . ?
O3 Mg1 O4 C27 59.5(3) . . . . ?
O5 Mg1 O4 C27 -130.0(3) . . . . ?
O2 Mg1 O4 C27 143.9(7) . . . . ?
N2 Mg1 O4 C27 145.0(3) . . . . ?
Cl1 Mg1 O4 C27 -35.1(3) . . . . ?
O3 Mg1 O5 C34 -39.7(7) . . . . ?
O4 Mg1 O5 C34 -129.0(2) . . . . ?
O2 Mg1 O5 C34 43.4(2) . . . . ?
N2 Mg1 O5 C34 -40.5(2) . . . . ?
Cl1 Mg1 O5 C34 136.3(2) . . . . ?
O3 Mg1 O5 C31 154.2(5) . . . . ?
O4 Mg1 O5 C31 64.9(2) . . . . ?
O2 Mg1 O5 C31 -122.7(2) . . . . ?
N2 Mg1 O5 C31 153.4(2) . . . . ?
Cl1 Mg1 O5 C31 -29.8(2) . . . . ?
O3 Mg1 N2 C18 -39.4(19) . . . . ?
O5 Mg1 N2 C18 140.5(19) . . . . ?
O4 Mg1 N2 C18 -129.7(19) . . . . ?
O2 Mg1 N2 C18 50.2(19) . . . . ?
Cl1 Mg1 N2 C18 53(3) . . . . ?
C4 O1 C1 C2 0.0(4) . . . . ?
Zn1 O1 C1 C2 -174.5(2) . . . . ?
O1 C1 C2 C3 -22.8(4) . . . . ?
C1 C2 C3 C4 36.5(4) . . . . ?
C1 O1 C4 C3 23.5(4) . . . . ?
Zn1 O1 C4 C3 -162.0(2) . . . . ?
C2 C3 C4 O1 -37.3(3) . . . . ?
C12 Zn1 C5 C6 -21.1(4) . . . . ?
O1 Zn1 C5 C6 -131.9(3) . . . . ?
I1 Zn1 C5 C6 130.3(3) . . . . ?
C12 Zn1 C5 C10 160.5(3) . . . . ?
O1 Zn1 C5 C10 49.7(3) . . . . ?
I1 Zn1 C5 C10 -48.1(3) . . . . ?
C10 C5 C6 C7 1.2(5) . . . . ?
Zn1 C5 C6 C7 -177.3(2) . . . . ?
C10 C5 C6 C11 178.3(3) . . . . ?
Zn1 C5 C6 C11 -0.2(4) . . . . ?
C5 C6 C7 C8 -1.4(5) . . . . ?
C11 C6 C7 C8 -178.6(3) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 C5 -0.8(5) . . . . ?
C6 C5 C10 C9 -0.1(5) . . . . ?
Zn1 C5 C10 C9 178.5(2) . . . . ?
C5 C6 C11 N1 -108(9) . . . . ?
C7 C6 C11 N1 69(9) . . . . ?
C5 Zn1 C12 C17 -96.0(3) . . . . ?
O1 Zn1 C12 C17 15.1(2) . . . . ?
I1 Zn1 C12 C17 114.1(2) . . . . ?
C5 Zn1 C12 C13 85.0(3) . . . . ?
O1 Zn1 C12 C13 -163.9(2) . . . . ?
I1 Zn1 C12 C13 -64.9(3) . . . . ?
C17 C12 C13 C14 -0.4(4) . . . . ?
Zn1 C12 C13 C14 178.7(2) . . . . ?
C17 C12 C13 C18 -179.7(3) . . . . ?
Zn1 C12 C13 C18 -0.7(4) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C18 C13 C14 C15 178.3(3) . . . . ?
C13 C14 C15 C16 2.0(5) . . . . ?
C14 C15 C16 C17 -1.6(5) . . . . ?
C15 C16 C17 C12 0.1(5) . . . . ?
C13 C12 C17 C16 0.8(4) . . . . ?
Zn1 C12 C17 C16 -178.3(2) . . . . ?
Mg1 N2 C18 C13 40(8) . . . . ?
C14 C13 C18 N2 -8(7) . . . . ?
C12 C13 C18 N2 172(6) . . . . ?
C22 O2 C19 C20 -40.9(3) . . . . ?
Mg1 O2 C19 C20 122.7(3) . . . . ?
O2 C19 C20 C21 32.8(4) . . . . ?
C19 C20 C21 C22 -13.0(4) . . . . ?
C19 O2 C22 C21 32.5(3) . . . . ?
Mg1 O2 C22 C21 -130.7(2) . . . . ?
C20 C21 C22 O2 -11.3(3) . . . . ?
C26 O3 C23 C24 -38.0(3) . . . . ?
Mg1 O3 C23 C24 131.6(2) . . . . ?
O3 C23 C24 C25 41.5(3) . . . . ?
C23 C24 C25 C26 -29.6(3) . . . . ?
C23 O3 C26 C25 18.6(3) . . . . ?
Mg1 O3 C26 C25 -151.3(2) . . . . ?
C24 C25 C26 O3 7.7(3) . . . . ?
C30 O4 C27 C28 -5.3(4) . . . . ?
Mg1 O4 C27 C28 167.4(2) . . . . ?
O4 C27 C28 C29 27.5(4) . . . . ?
C27 C28 C29 C30 -38.6(4) . . . . ?
C27 O4 C30 C29 -19.5(4) . . . . ?
Mg1 O4 C30 C29 167.9(2) . . . . ?
C28 C29 C30 O4 36.1(4) . . . . ?
C34 O5 C31 C32 -42.0(3) . . . . ?
Mg1 O5 C31 C32 126.4(2) . . . . ?
O5 C31 C32 C33 29.0(3) . . . . ?
C31 C32 C33 C34 -6.6(4) . . . . ?
C31 O5 C34 C33 37.3(3) . . . . ?
Mg1 O5 C34 C33 -131.2(2) . . . . ?
C32 C33 C34 O5 -18.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.089




#===END
_database_code_depnum_ccdc_archive 'CCDC 1000414'
