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

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

data_x
_database_code_depnum_ccdc_archive 'CCDC 1565080'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H36 Mg1.13 N2 O13 Zn1.87'
_chemical_formula_weight         1022.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0285(4)
_cell_length_b                   11.1330(4)
_cell_length_c                   20.9525(7)
_cell_angle_alpha                75.286(3)
_cell_angle_beta                 87.757(3)
_cell_angle_gamma                77.594(3)
_cell_volume                     2209.45(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6131
_cell_measurement_theta_min      2.9150
_cell_measurement_theta_max      28.9460

_exptl_crystal_description       rod-like
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1047
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.106
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            17795
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         29.315
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10073
_reflns_number_gt                8094
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0400P)²+1.4200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10073
_refine_ls_number_parameters     630
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.71502(3) 0.59283(3) 0.07835(2) 0.02358(11) Uani 0.944(3) 1 d . . P . .
Zn2 Zn 0.76891(3) 0.20560(3) 0.41730(2) 0.02270(11) Uani 0.929(3) 1 d . . P A .
Mg3 Mg 0.73187(8) 0.42735(7) 0.25647(4) 0.01927(17) Uani 1 1 d . . . . .
Mg1 Mg 0.71502(3) 0.59283(3) 0.07835(2) 0.02358(11) Uani 0.056(3) 1 d . . P . .
Mg2 Mg 0.76891(3) 0.20560(3) 0.41730(2) 0.02270(11) Uani 0.071(3) 1 d . . P A .
O1 O 0.89008(19) 0.4800(2) 0.08106(9) 0.0400(5) Uani 1 1 d . . . . .
O2 O 0.89587(18) 0.41676(18) 0.19039(9) 0.0333(4) Uani 1 1 d . . . . .
O3 O 1.5549(2) 0.5288(2) 0.07938(9) 0.0448(5) Uani 1 1 d . . . . .
O4 O 1.58852(19) 0.42761(18) 0.18458(9) 0.0358(4) Uani 1 1 d . . . . .
O5 O 0.7345(3) 0.7145(2) 0.12785(10) 0.0681(8) Uani 1 1 d . . . . .
O6 O 0.7003(2) 0.61878(17) 0.23020(9) 0.0369(5) Uani 1 1 d . . . . .
O7 O 0.7642(2) 1.23529(16) 0.27316(9) 0.0371(5) Uani 1 1 d . . . . .
O8 O 0.7958(3) 1.08270(18) 0.36438(9) 0.0493(6) Uani 1 1 d . . . . .
O9 O 0.56988(19) 0.43902(18) 0.31941(9) 0.0341(4) Uani 1 1 d . . . . .
O10 O 0.5847(2) 0.2982(2) 0.41641(9) 0.0456(5) Uani 1 1 d . . . . .
O11 O -0.12472(19) 0.4228(2) 0.32596(9) 0.0383(5) Uani 1 1 d . . . . .
O12 O -0.0803(2) 0.28139(19) 0.42249(9) 0.0398(5) Uani 1 1 d . . . . .
O13 O 0.7808(3) 0.0852(2) 0.50539(10) 0.0548(6) Uani 1 1 d D . . . .
H13 H 0.776(4) 0.124(3) 0.5365(13) 0.066 Uiso 1 1 d D U . . .
N1 N 0.6976(2) 0.7317(2) -0.00739(10) 0.0336(5) Uani 1 1 d . . . . .
N2 N 0.7765(4) 1.1805(3) -0.39205(13) 0.0579(8) Uani 1 1 d . . . . .
C1 C 0.9524(3) 0.4377(2) 0.13680(12) 0.0265(5) Uani 1 1 d . . . . .
C2 C 1.1042(2) 0.4213(2) 0.13353(11) 0.0241(5) Uani 1 1 d . . . . .
C3 C 1.1527(3) 0.5112(3) 0.08714(12) 0.0325(6) Uani 1 1 d . . . . .
H3A H 1.092944 0.569567 0.055525 0.039 Uiso 1 1 calc R U . . .
C4 C 1.2897(3) 0.5172(3) 0.08626(12) 0.0322(6) Uani 1 1 d . . . . .
H4A H 1.320007 0.580187 0.054518 0.039 Uiso 1 1 calc R U . . .
C5 C 1.3809(2) 0.4317(2) 0.13145(11) 0.0253(5) Uani 1 1 d . . . . .
C6 C 1.3378(3) 0.3284(2) 0.17603(12) 0.0251(5) Uani 1 1 d . . . . .
C7 C 1.4301(3) 0.2283(3) 0.21849(14) 0.0360(6) Uani 1 1 d . . . . .
H7A H 1.522596 0.229381 0.217766 0.043 Uiso 1 1 calc R U . . .
C8 C 1.3851(3) 0.1308(3) 0.26025(16) 0.0498(8) Uani 1 1 d . . . . .
H8A H 1.447220 0.065442 0.287485 0.060 Uiso 1 1 calc R U . . .
C9 C 1.2460(3) 0.1276(3) 0.26270(16) 0.0492(8) Uani 1 1 d . . . . .
H9A H 1.216450 0.060948 0.292021 0.059 Uiso 1 1 calc R U . . .
C10 C 1.1542(3) 0.2211(3) 0.22262(13) 0.0346(6) Uani 1 1 d . . . . .
H10A H 1.062317 0.217534 0.224594 0.042 Uiso 1 1 calc R U . . .
C11 C 1.1965(3) 0.3237(2) 0.17795(11) 0.0245(5) Uani 1 1 d . . . . .
C12 C 1.5201(3) 0.4611(2) 0.13323(12) 0.0269(5) Uani 1 1 d . . . . .
C13 C 0.7269(3) 0.7089(2) 0.18840(12) 0.0289(6) Uani 1 1 d . . . . .
C14 C 0.7493(3) 0.8217(2) 0.21103(12) 0.0275(5) Uani 1 1 d . . . . .
C15 C 0.7332(3) 0.8129(2) 0.27683(12) 0.0339(6) Uani 1 1 d . . . . .
H15A H 0.713238 0.738998 0.304019 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7456(3) 0.9113(2) 0.30462(12) 0.0328(6) Uani 1 1 d . . . . .
H16A H 0.736165 0.900781 0.349925 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7714(3) 1.0226(2) 0.26665(12) 0.0253(5) Uani 1 1 d . . . . .
C18 C 0.7892(3) 1.0381(2) 0.19723(11) 0.0248(5) Uani 1 1 d . . . . .
C19 C 0.8127(3) 1.1520(2) 0.15436(12) 0.0327(6) Uani 1 1 d . . . . .
H19A H 0.815627 1.220505 0.171709 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8313(3) 1.1643(3) 0.08831(13) 0.0413(7) Uani 1 1 d . . . . .
H20A H 0.844100 1.240963 0.061014 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8308(4) 1.0615(3) 0.06210(14) 0.0449(8) Uani 1 1 d . . . . .
H21A H 0.846862 1.068764 0.017400 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8073(3) 0.9509(3) 0.10085(13) 0.0375(7) Uani 1 1 d . . . . .
H22A H 0.807753 0.883602 0.082014 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7821(3) 0.9344(2) 0.16917(11) 0.0263(5) Uani 1 1 d . . . . .
C24 C 0.7779(3) 1.1229(2) 0.30277(12) 0.0264(5) Uani 1 1 d . . . . .
C25 C 0.5189(3) 0.3823(2) 0.36952(12) 0.0268(5) Uani 1 1 d . . . . .
C26 C 0.3659(3) 0.4052(2) 0.37541(11) 0.0247(5) Uani 1 1 d . . . . .
C27 C 0.2921(3) 0.4280(2) 0.31868(12) 0.0279(5) Uani 1 1 d . . . . .
H27A H 0.334991 0.445268 0.278210 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1527(3) 0.4260(3) 0.32035(12) 0.0295(6) Uani 1 1 d . . . . .
H28A H 0.103703 0.445563 0.280949 0.035 Uiso 1 1 calc R U . . .
C29 C 0.0879(2) 0.3958(2) 0.37876(11) 0.0245(5) Uani 1 1 d . . . . .
C30 C 0.1587(2) 0.3816(2) 0.43964(11) 0.0229(5) Uani 1 1 d . . . . .
C31 C 0.0935(3) 0.3653(2) 0.50165(12) 0.0286(5) Uani 1 1 d . . . . .
H31A H 0.004476 0.352918 0.504787 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1598(3) 0.3677(3) 0.55658(12) 0.0348(6) Uani 1 1 d . . . . .
H32A H 0.115300 0.357663 0.596756 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2945(3) 0.3850(3) 0.55330(13) 0.0399(7) Uani 1 1 d . . . . .
H33A H 0.337237 0.390832 0.590665 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3628(3) 0.3933(3) 0.49530(12) 0.0351(6) Uani 1 1 d . . . . .
H34A H 0.453681 0.400371 0.494048 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2976(2) 0.3915(2) 0.43708(11) 0.0248(5) Uani 1 1 d . . . . .
C36 C -0.0509(3) 0.3675(2) 0.37505(12) 0.0286(5) Uani 1 1 d . . . . .
C37 C 0.827(3) -0.0485(8) 0.5221(6) 0.115(6) Uani 0.53(3) 1 d D U P A 1
H37A H 0.903892 -0.071931 0.551691 0.172 Uiso 0.53(3) 1 calc R U P A 1
H37B H 0.852632 -0.076394 0.482770 0.172 Uiso 0.53(3) 1 calc R U P A 1
H37C H 0.754521 -0.087741 0.543116 0.172 Uiso 0.53(3) 1 calc R U P A 1
C37B C 0.722(4) -0.026(2) 0.5215(8) 0.120(7) Uani 0.47(3) 1 d D U P A 2
H37D H 0.765656 -0.084022 0.560887 0.181 Uiso 0.47(3) 1 calc R U P A 2
H37E H 0.736559 -0.066838 0.485774 0.181 Uiso 0.47(3) 1 calc R U P A 2
H37F H 0.626348 -0.001834 0.528567 0.181 Uiso 0.47(3) 1 calc R U P A 2
C38 C 0.5758(4) 0.8016(3) -0.02992(16) 0.0566(9) Uani 1 1 d . . . . .
H38A H 0.498449 0.770795 -0.014198 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5593(4) 0.9161(4) -0.07495(18) 0.0658(11) Uani 1 1 d . . . . .
H39A H 0.471734 0.961408 -0.088766 0.079 Uiso 1 1 calc R U . . .
C40 C 0.6692(3) 0.9655(3) -0.10014(14) 0.0433(7) Uani 1 1 d . . . . .
C41 C 0.7954(3) 0.8911(3) -0.07826(15) 0.0449(7) Uani 1 1 d . . . . .
H41A H 0.874238 0.918721 -0.094492 0.054 Uiso 1 1 calc R U . . .
C42 C 0.8054(3) 0.7768(3) -0.03273(13) 0.0379(6) Uani 1 1 d . . . . .
H42A H 0.891885 0.728577 -0.018951 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6516(4) 1.0910(3) -0.15062(17) 0.0603(10) Uani 1 1 d . . . . .
H43A H 0.646418 1.075621 -0.193915 0.072 Uiso 1 1 calc R U . . .
H43B H 0.564677 1.143311 -0.143209 0.072 Uiso 1 1 calc R U . . .
C44 C 0.7604(5) 1.1656(3) -0.15186(16) 0.0703(12) Uani 1 1 d . . . . .
H44A H 0.848870 1.112778 -0.156567 0.084 Uiso 1 1 calc R U . . .
H44B H 0.761114 1.188747 -0.110275 0.084 Uiso 1 1 calc R U . . .
C45 C 0.7373(5) 1.2868(3) -0.20875(16) 0.0709(13) Uani 1 1 d . . . . .
H45A H 0.646825 1.337518 -0.205580 0.085 Uiso 1 1 calc R U . . .
H45B H 0.803494 1.336740 -0.205087 0.085 Uiso 1 1 calc R U . . .
C46 C 0.7508(4) 1.2549(3) -0.27443(14) 0.0479(8) Uani 1 1 d . . . . .
C47 C 0.6393(4) 1.2641(3) -0.31205(17) 0.0570(9) Uani 1 1 d . . . . .
H47A H 0.552234 1.295457 -0.298541 0.068 Uiso 1 1 calc R U . . .
C48 C 0.6563(4) 1.2269(4) -0.36962(17) 0.0610(10) Uani 1 1 d . . . . .
H48A H 0.578855 1.234585 -0.394577 0.073 Uiso 1 1 calc R U . . .
C49 C 0.8849(4) 1.1737(4) -0.35644(19) 0.0627(10) Uani 1 1 d . . . . .
H49A H 0.970790 1.143263 -0.371603 0.075 Uiso 1 1 calc R U . . .
C50 C 0.8769(4) 1.2095(4) -0.29811(18) 0.0598(10) Uani 1 1 d . . . . .
H50A H 0.956035 1.203124 -0.274672 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.8886(19) 1_455 ?
Zn1 O1 1.920(2) . ?
Zn1 O5 1.9468(19) . ?
Zn1 N1 2.036(2) . ?
Zn2 O12 1.9023(18) 1_655 ?
Zn2 O10 1.910(2) . ?
Zn2 O8 1.9398(18) 1_545 ?
Zn2 O13 1.977(2) . ?
Mg3 O6 2.0181(19) . ?
Mg3 O7 2.0324(18) 1_545 ?
Mg3 O9 2.0550(19) . ?
Mg3 O11 2.0704(18) 1_655 ?
Mg3 O2 2.1112(19) . ?
Mg3 O4 2.1216(18) 1_455 ?
O1 C1 1.276(3) . ?
O2 C1 1.229(3) . ?
O3 C12 1.270(3) . ?
O4 C12 1.229(3) . ?
O5 C13 1.255(3) . ?
O6 C13 1.223(3) . ?
O7 C24 1.228(3) . ?
O8 C24 1.260(3) . ?
O9 C25 1.234(3) . ?
O10 C25 1.263(3) . ?
O11 C36 1.236(3) . ?
O12 C36 1.268(3) . ?
O13 C37 1.415(7) . ?
O13 C37B 1.441(9) . ?
O13 H13 0.864(10) . ?
N1 C42 1.325(4) . ?
N1 C38 1.330(4) . ?
N2 C49 1.321(5) . ?
N2 C48 1.323(5) . ?
C1 C2 1.495(3) . ?
C2 C3 1.364(4) . ?
C2 C11 1.423(3) . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.421(3) . ?
C5 C12 1.505(3) . ?
C6 C7 1.417(4) . ?
C6 C11 1.428(3) . ?
C7 C8 1.358(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.401(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.357(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.412(4) . ?
C10 H10A 0.9300 . ?
C13 C14 1.512(3) . ?
C14 C15 1.363(3) . ?
C14 C23 1.430(3) . ?
C15 C16 1.394(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.363(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.429(3) . ?
C17 C24 1.512(3) . ?
C18 C19 1.415(3) . ?
C18 C23 1.439(3) . ?
C19 C20 1.365(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.391(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.354(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.416(3) . ?
C22 H22A 0.9300 . ?
C25 C26 1.506(3) . ?
C26 C27 1.364(3) . ?
C26 C35 1.427(3) . ?
C27 C28 1.402(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.362(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.441(3) . ?
C29 C36 1.500(3) . ?
C30 C31 1.419(3) . ?
C30 C35 1.419(3) . ?
C31 C32 1.360(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.401(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.364(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.413(3) . ?
C34 H34A 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C38 C39 1.361(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.365(5) . ?
C39 H39A 0.9300 . ?
C40 C41 1.379(4) . ?
C40 C43 1.503(4) . ?
C41 C42 1.370(4) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.503(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.538(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.500(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.364(5) . ?
C46 C50 1.380(5) . ?
C47 C48 1.365(5) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.373(5) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?

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
O3 Zn1 O1 119.35(10) 1_455 . ?
O3 Zn1 O5 122.91(11) 1_455 . ?
O1 Zn1 O5 106.81(11) . . ?
O3 Zn1 N1 103.84(9) 1_455 . ?
O1 Zn1 N1 108.63(9) . . ?
O5 Zn1 N1 90.30(9) . . ?
O12 Zn2 O10 121.69(10) 1_655 . ?
O12 Zn2 O8 115.75(10) 1_655 1_545 ?
O10 Zn2 O8 113.70(10) . 1_545 ?
O12 Zn2 O13 100.66(10) 1_655 . ?
O10 Zn2 O13 101.02(10) . . ?
O8 Zn2 O13 98.12(9) 1_545 . ?
O6 Mg3 O7 174.28(8) . 1_545 ?
O6 Mg3 O9 89.62(8) . . ?
O7 Mg3 O9 94.10(8) 1_545 . ?
O6 Mg3 O11 89.40(9) . 1_655 ?
O7 Mg3 O11 94.60(8) 1_545 1_655 ?
O9 Mg3 O11 94.75(8) . 1_655 ?
O6 Mg3 O2 90.00(8) . . ?
O7 Mg3 O2 86.20(8) 1_545 . ?
O9 Mg3 O2 178.99(8) . . ?
O11 Mg3 O2 86.18(8) 1_655 . ?
O6 Mg3 O4 91.79(8) . 1_455 ?
O7 Mg3 O4 84.13(8) 1_545 1_455 ?
O9 Mg3 O4 86.30(8) . 1_455 ?
O11 Mg3 O4 178.41(9) 1_655 1_455 ?
O2 Mg3 O4 92.77(8) . 1_455 ?
C1 O1 Zn1 116.98(16) . . ?
C1 O2 Mg3 156.32(18) . . ?
C12 O3 Zn1 118.82(16) . 1_655 ?
C12 O4 Mg3 159.94(18) . 1_655 ?
C13 O5 Zn1 131.52(18) . . ?
C13 O6 Mg3 143.36(18) . . ?
C24 O7 Mg3 160.22(17) . 1_565 ?
C24 O8 Zn2 118.50(17) . 1_565 ?
C25 O9 Mg3 144.68(18) . . ?
C25 O10 Zn2 128.28(18) . . ?
C36 O11 Mg3 151.78(19) . 1_455 ?
C36 O12 Zn2 121.70(17) . 1_455 ?
C37 O13 Zn2 128.5(6) . . ?
C37B O13 Zn2 124.5(8) . . ?
C37 O13 H13 118(3) . . ?
C37B O13 H13 114(3) . . ?
Zn2 O13 H13 111(3) . . ?
C42 N1 C38 116.6(3) . . ?
C42 N1 Zn1 120.56(19) . . ?
C38 N1 Zn1 120.6(2) . . ?
C49 N2 C48 116.7(3) . . ?
O2 C1 O1 124.6(2) . . ?
O2 C1 C2 120.4(2) . . ?
O1 C1 C2 114.8(2) . . ?
C3 C2 C11 120.0(2) . . ?
C3 C2 C1 116.2(2) . . ?
C11 C2 C1 123.7(2) . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 C12 116.0(2) . . ?
C6 C5 C12 124.2(2) . . ?
C7 C6 C5 122.5(2) . . ?
C7 C6 C11 118.3(2) . . ?
C5 C6 C11 119.1(2) . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 C2 122.6(2) . . ?
C10 C11 C6 118.8(2) . . ?
C2 C11 C6 118.5(2) . . ?
O4 C12 O3 124.1(2) . . ?
O4 C12 C5 121.2(2) . . ?
O3 C12 C5 114.6(2) . . ?
O6 C13 O5 124.1(2) . . ?
O6 C13 C14 117.9(2) . . ?
O5 C13 C14 118.0(2) . . ?
C15 C14 C23 119.2(2) . . ?
C15 C14 C13 115.4(2) . . ?
C23 C14 C13 125.4(2) . . ?
C14 C15 C16 122.0(2) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 C24 115.7(2) . . ?
C18 C17 C24 124.7(2) . . ?
C19 C18 C17 122.9(2) . . ?
C19 C18 C23 118.1(2) . . ?
C17 C18 C23 119.0(2) . . ?
C20 C19 C18 121.9(2) . . ?
C20 C19 H19A 119.0 . . ?
C18 C19 H19A 119.0 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 122.0(2) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
C22 C23 C14 123.8(2) . . ?
C22 C23 C18 117.4(2) . . ?
C14 C23 C18 118.8(2) . . ?
O7 C24 O8 123.5(2) . . ?
O7 C24 C17 121.2(2) . . ?
O8 C24 C17 115.3(2) . . ?
O9 C25 O10 125.2(2) . . ?
O9 C25 C26 119.5(2) . . ?
O10 C25 C26 115.1(2) . . ?
C27 C26 C35 119.5(2) . . ?
C27 C26 C25 116.9(2) . . ?
C35 C26 C25 123.4(2) . . ?
C26 C27 C28 121.1(2) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 C36 116.2(2) . . ?
C30 C29 C36 124.0(2) . . ?
C31 C30 C35 118.4(2) . . ?
C31 C30 C29 122.9(2) . . ?
C35 C30 C29 118.6(2) . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C31 C32 C33 120.7(2) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C34 C35 C30 118.9(2) . . ?
C34 C35 C26 121.7(2) . . ?
C30 C35 C26 119.3(2) . . ?
O11 C36 O12 124.7(2) . . ?
O11 C36 C29 119.4(2) . . ?
O12 C36 C29 115.8(2) . . ?
O13 C37 H37A 109.5 . . ?
O13 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O13 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 C37B H37D 109.5 . . ?
O13 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
O13 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
N1 C38 C39 123.0(3) . . ?
N1 C38 H38A 118.5 . . ?
C39 C38 H38A 118.5 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C39 C40 C41 115.8(3) . . ?
C39 C40 C43 121.3(3) . . ?
C41 C40 C43 122.9(3) . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
N1 C42 C41 123.1(3) . . ?
N1 C42 H42A 118.5 . . ?
C41 C42 H42A 118.5 . . ?
C44 C43 C40 116.7(3) . . ?
C44 C43 H43A 108.1 . . ?
C40 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C40 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 C45 111.9(3) . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C44 111.1(3) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C50 117.0(3) . . ?
C47 C46 C45 121.7(4) . . ?
C50 C46 C45 121.2(4) . . ?
C46 C47 C48 119.6(4) . . ?
C46 C47 H47A 120.2 . . ?
C48 C47 H47A 120.2 . . ?
N2 C48 C47 123.9(4) . . ?
N2 C48 H48A 118.0 . . ?
C47 C48 H48A 118.0 . . ?
N2 C49 C50 123.1(4) . . ?
N2 C49 H49A 118.5 . . ?
C50 C49 H49A 118.5 . . ?
C49 C50 C46 119.7(4) . . ?
C49 C50 H50A 120.2 . . ?
C46 C50 H50A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg3 O2 C1 O1 -15.5(6) . . . . ?
Mg3 O2 C1 C2 160.8(3) . . . . ?
Zn1 O1 C1 O2 32.0(3) . . . . ?
Zn1 O1 C1 C2 -144.44(17) . . . . ?
O2 C1 C2 C3 -139.4(3) . . . . ?
O1 C1 C2 C3 37.2(3) . . . . ?
O2 C1 C2 C11 36.7(4) . . . . ?
O1 C1 C2 C11 -146.7(2) . . . . ?
C11 C2 C3 C4 -6.4(4) . . . . ?
C1 C2 C3 C4 169.9(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 5.9(4) . . . . ?
C3 C4 C5 C12 -169.7(2) . . . . ?
C4 C5 C6 C7 172.2(2) . . . . ?
C12 C5 C6 C7 -12.6(4) . . . . ?
C4 C5 C6 C11 -7.2(3) . . . . ?
C12 C5 C6 C11 168.0(2) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
C11 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C2 177.8(3) . . . . ?
C9 C10 C11 C6 -0.6(4) . . . . ?
C3 C2 C11 C10 -173.6(2) . . . . ?
C1 C2 C11 C10 10.4(4) . . . . ?
C3 C2 C11 C6 4.8(3) . . . . ?
C1 C2 C11 C6 -171.1(2) . . . . ?
C7 C6 C11 C10 1.0(3) . . . . ?
C5 C6 C11 C10 -179.6(2) . . . . ?
C7 C6 C11 C2 -177.5(2) . . . . ?
C5 C6 C11 C2 1.9(3) . . . . ?
Mg3 O4 C12 O3 24.4(7) 1_655 . . . ?
Mg3 O4 C12 C5 -150.9(4) 1_655 . . . ?
Zn1 O3 C12 O4 -4.5(4) 1_655 . . . ?
Zn1 O3 C12 C5 171.06(16) 1_655 . . . ?
C4 C5 C12 O4 149.9(3) . . . . ?
C6 C5 C12 O4 -25.4(4) . . . . ?
C4 C5 C12 O3 -25.8(3) . . . . ?
C6 C5 C12 O3 158.9(2) . . . . ?
Mg3 O6 C13 O5 38.1(5) . . . . ?
Mg3 O6 C13 C14 -143.2(2) . . . . ?
Zn1 O5 C13 O6 -2.0(5) . . . . ?
Zn1 O5 C13 C14 179.3(2) . . . . ?
O6 C13 C14 C15 -1.9(4) . . . . ?
O5 C13 C14 C15 176.9(3) . . . . ?
O6 C13 C14 C23 179.6(3) . . . . ?
O5 C13 C14 C23 -1.7(4) . . . . ?
C23 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C15 C16 -177.7(3) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C15 C16 C17 C18 -1.5(4) . . . . ?
C15 C16 C17 C24 178.1(3) . . . . ?
C16 C17 C18 C19 178.3(3) . . . . ?
C24 C17 C18 C19 -1.2(4) . . . . ?
C16 C17 C18 C23 -1.2(4) . . . . ?
C24 C17 C18 C23 179.3(2) . . . . ?
C17 C18 C19 C20 179.1(3) . . . . ?
C23 C18 C19 C20 -1.4(4) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C19 C20 C21 C22 2.4(5) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C14 176.4(3) . . . . ?
C21 C22 C23 C18 -3.2(4) . . . . ?
C15 C14 C23 C22 176.9(3) . . . . ?
C13 C14 C23 C22 -4.6(4) . . . . ?
C15 C14 C23 C18 -3.6(4) . . . . ?
C13 C14 C23 C18 174.9(2) . . . . ?
C19 C18 C23 C22 3.7(4) . . . . ?
C17 C18 C23 C22 -176.8(3) . . . . ?
C19 C18 C23 C14 -175.9(2) . . . . ?
C17 C18 C23 C14 3.7(4) . . . . ?
Mg3 O7 C24 O8 -14.7(8) 1_565 . . . ?
Mg3 O7 C24 C17 164.2(4) 1_565 . . . ?
Zn2 O8 C24 O7 11.2(4) 1_565 . . . ?
Zn2 O8 C24 C17 -167.72(18) 1_565 . . . ?
C16 C17 C24 O7 -160.5(3) . . . . ?
C18 C17 C24 O7 19.0(4) . . . . ?
C16 C17 C24 O8 18.4(4) . . . . ?
C18 C17 C24 O8 -162.1(3) . . . . ?
Mg3 O9 C25 O10 27.9(5) . . . . ?
Mg3 O9 C25 C26 -147.6(2) . . . . ?
Zn2 O10 C25 O9 -15.7(4) . . . . ?
Zn2 O10 C25 C26 159.90(18) . . . . ?
O9 C25 C26 C27 34.1(3) . . . . ?
O10 C25 C26 C27 -141.8(2) . . . . ?
O9 C25 C26 C35 -152.3(2) . . . . ?
O10 C25 C26 C35 31.8(3) . . . . ?
C35 C26 C27 C28 -6.3(4) . . . . ?
C25 C26 C27 C28 167.5(2) . . . . ?
C26 C27 C28 C29 -2.8(4) . . . . ?
C27 C28 C29 C30 8.0(4) . . . . ?
C27 C28 C29 C36 -166.5(2) . . . . ?
C28 C29 C30 C31 172.3(2) . . . . ?
C36 C29 C30 C31 -13.7(4) . . . . ?
C28 C29 C30 C35 -4.0(3) . . . . ?
C36 C29 C30 C35 170.0(2) . . . . ?
C35 C30 C31 C32 4.3(4) . . . . ?
C29 C30 C31 C32 -172.0(2) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C31 C32 C33 C34 -3.3(5) . . . . ?
C32 C33 C34 C35 3.4(5) . . . . ?
C33 C34 C35 C30 0.4(4) . . . . ?
C33 C34 C35 C26 177.5(3) . . . . ?
C31 C30 C35 C34 -4.2(4) . . . . ?
C29 C30 C35 C34 172.3(2) . . . . ?
C31 C30 C35 C26 178.7(2) . . . . ?
C29 C30 C35 C26 -4.8(3) . . . . ?
C27 C26 C35 C34 -167.0(2) . . . . ?
C25 C26 C35 C34 19.6(4) . . . . ?
C27 C26 C35 C30 10.0(4) . . . . ?
C25 C26 C35 C30 -163.4(2) . . . . ?
Mg3 O11 C36 O12 -32.0(6) 1_455 . . . ?
Mg3 O11 C36 C29 144.0(3) 1_455 . . . ?
Zn2 O12 C36 O11 10.7(4) 1_455 . . . ?
Zn2 O12 C36 C29 -165.50(16) 1_455 . . . ?
C28 C29 C36 O11 -32.3(3) . . . . ?
C30 C29 C36 O11 153.6(2) . . . . ?
C28 C29 C36 O12 144.1(2) . . . . ?
C30 C29 C36 O12 -30.0(3) . . . . ?
C42 N1 C38 C39 -2.3(5) . . . . ?
Zn1 N1 C38 C39 160.8(3) . . . . ?
N1 C38 C39 C40 0.5(6) . . . . ?
C38 C39 C40 C41 1.4(6) . . . . ?
C38 C39 C40 C43 179.1(4) . . . . ?
C39 C40 C41 C42 -1.6(5) . . . . ?
C43 C40 C41 C42 -179.2(3) . . . . ?
C38 N1 C42 C41 2.1(4) . . . . ?
Zn1 N1 C42 C41 -161.0(2) . . . . ?
C40 C41 C42 N1 -0.2(5) . . . . ?
C39 C40 C43 C44 151.9(4) . . . . ?
C41 C40 C43 C44 -30.6(5) . . . . ?
C40 C43 C44 C45 175.6(3) . . . . ?
C43 C44 C45 C46 -65.2(5) . . . . ?
C44 C45 C46 C47 102.8(4) . . . . ?
C44 C45 C46 C50 -74.2(5) . . . . ?
C50 C46 C47 C48 1.1(5) . . . . ?
C45 C46 C47 C48 -176.1(3) . . . . ?
C49 N2 C48 C47 -1.7(6) . . . . ?
C46 C47 C48 N2 0.5(6) . . . . ?
C48 N2 C49 C50 1.4(6) . . . . ?
N2 C49 C50 C46 0.0(6) . . . . ?
C47 C46 C50 C49 -1.3(5) . . . . ?
C45 C46 C50 C49 175.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13 N2 0.864(10) 1.765(12) 2.622(3) 171(4) 1_546

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_x_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1565079'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Mg O11 Zn'
_chemical_formula_weight         500.00

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'
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'
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                   8.0681(5)
_cell_length_b                   9.8450(6)
_cell_length_c                   13.7857(9)
_cell_angle_alpha                78.923(5)
_cell_angle_beta                 80.572(6)
_cell_angle_gamma                78.581(5)
_cell_volume                     1044.29(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2584
_cell_measurement_theta_min      3.7120
_cell_measurement_theta_max      28.9730

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    1.264
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            8563
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.415
_diffrn_reflns_theta_max         29.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4777
_reflns_number_gt                3751
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0200P)²+2.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4777
_refine_ls_number_parameters     349
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.80177(5) 0.49994(4) 0.10308(3) 0.02852(14) Uani 0.965(2) 1 d . . P A 1
Mg2 Mg 0.42566(12) 0.43921(10) 0.11009(8) 0.0228(4) Uani 0.965(2) 1 d . . P A 1
Mg1 Mg 0.80177(5) 0.49994(4) 0.10308(3) 0.02852(14) Uani 0.035(2) 1 d . . P A 2
Zn2 Zn 0.42566(12) 0.43921(10) 0.11009(8) 0.0228(4) Uani 0.035(2) 1 d . . P A 2
O1 O 0.7266(4) 0.5291(3) 0.2454(2) 0.0469(7) Uani 1 1 d . . . . .
O2 O 0.4802(3) 0.4612(3) 0.24571(19) 0.0428(7) Uani 1 1 d . . . . .
O3 O 0.6078(3) 0.2560(2) 0.1128(2) 0.0372(6) Uani 1 1 d . . . . .
O4 O 0.8653(3) 0.2942(2) 0.1263(2) 0.0380(6) Uani 1 1 d . . . . .
O5 O 1.0237(3) -0.4437(2) 0.0801(2) 0.0340(6) Uani 1 1 d . . . . .
O6 O 1.2457(3) -0.3799(2) 0.1194(2) 0.0319(6) Uani 1 1 d . . . . .
O7 O 0.6061(3) 0.5716(2) 0.03334(17) 0.0251(5) Uani 1 1 d . . . . .
H7B H 0.567302 0.654965 0.043881 0.030 Uiso 1 1 d R U . A .
O8 O 0.2493(4) 0.3126(3) 0.1805(3) 0.0532(8) Uani 1 1 d D . . . .
H8A H 0.272(6) 0.2283(17) 0.175(3) 0.080 Uiso 1 1 d D U . . .
H8B H 0.185(6) 0.329(4) 0.231(2) 0.080 Uiso 1 1 d D U . . .
C1 C 0.5843(5) 0.4965(4) 0.2874(3) 0.0367(9) Uani 1 1 d . . . . .
C2 C 0.5430(5) 0.4987(5) 0.3973(3) 0.0422(10) Uani 1 1 d . . . . .
C3 C 0.4749(6) 0.3881(5) 0.4583(3) 0.0535(12) Uani 1 1 d . . . . .
H3A H 0.458283 0.310736 0.430118 0.064 Uiso 0.5 1 d R U P . .
C4 C 0.4317(6) 0.3878(5) 0.5625(3) 0.0514(11) Uani 1 1 d . . . . .
H4A H 0.386334 0.310603 0.604910 0.062 Uiso 0.5 1 d R U P . .
C5 C 0.3780(12) 0.2555(10) 0.6251(7) 0.056(2) Uani 0.5 1 d . . P . .
H5A H 0.354025 0.251807 0.693833 0.067 Uiso 0.5 1 calc R U P . .
C6 C 0.3628(17) 0.1402(13) 0.5861(8) 0.086(4) Uani 0.5 1 d . . P . .
H6A H 0.321894 0.064083 0.627182 0.103 Uiso 0.5 1 calc R U P . .
C7 C 0.4093(18) 0.1397(13) 0.4847(9) 0.091(4) Uani 0.5 1 d . . P . .
H7A H 0.400934 0.061015 0.458922 0.109 Uiso 0.5 1 calc R U P . .
C8 C 0.4670(14) 0.2504(11) 0.4213(7) 0.061(3) Uani 0.5 1 d . . P . .
H8C H 0.502256 0.243067 0.354505 0.073 Uiso 0.5 1 calc R U P . .
C9 C 0.7591(5) 0.2153(3) 0.1258(3) 0.0293(8) Uani 1 1 d . . . . .
C10 C 0.8287(4) 0.0598(3) 0.1368(3) 0.0269(7) Uani 1 1 d . . . . .
C11 C 0.7931(4) -0.0125(4) 0.0703(3) 0.0326(8) Uani 1 1 d . . . . .
H11A H 0.714888 0.030876 0.026493 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8735(4) -0.1524(3) 0.0671(3) 0.0306(8) Uani 1 1 d . . . . .
H12A H 0.849063 -0.199654 0.020274 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9862(4) -0.2195(3) 0.1313(3) 0.0253(7) Uani 1 1 d . . . . .
C14 C 1.0170(4) -0.1514(3) 0.2078(3) 0.0292(7) Uani 1 1 d . . . . .
C15 C 1.1176(6) -0.2205(4) 0.2843(3) 0.0449(10) Uani 1 1 d . . . . .
H15A H 1.168030 -0.314204 0.285036 0.054 Uiso 1 1 calc R U . . .
C16 C 1.1417(7) -0.1523(5) 0.3565(3) 0.0597(14) Uani 1 1 d . . . . .
H16A H 1.208812 -0.199411 0.405514 0.072 Uiso 1 1 calc R U . . .
C17 C 1.0658(7) -0.0113(5) 0.3575(4) 0.0596(14) Uani 1 1 d . . . . .
H17A H 1.082918 0.034431 0.407135 0.072 Uiso 1 1 calc R U . . .
C18 C 0.9671(6) 0.0590(4) 0.2861(3) 0.0438(10) Uani 1 1 d . . . . .
H18A H 0.918195 0.152519 0.287489 0.053 Uiso 1 1 calc R U . . .
C19 C 0.9377(4) -0.0084(3) 0.2096(3) 0.0296(8) Uani 1 1 d . . . . .
C20 C 1.0912(4) -0.3575(3) 0.1114(2) 0.0253(7) Uani 1 1 d . . . . .
O9 O 0.4623(7) 0.8161(7) 0.1149(5) 0.132(2) Uani 1 1 d D . . . .
H9A H 0.498(8) 0.861(7) 0.151(5) 0.198 Uiso 1 1 d D U . . .
H9B H 0.368(6) 0.794(10) 0.139(6) 0.198 Uiso 1 1 d D U . . .
O10 O 0.0225(6) 0.4102(9) 0.3361(5) 0.088(3) Uani 0.707(11) 1 d D U P B 1
H10A H -0.069(6) 0.445(10) 0.318(7) 0.133 Uiso 0.707(11) 1 d D U P B 1
H10B H 0.021(12) 0.358(13) 0.390(6) 0.133 Uiso 0.707(11) 1 d D U P B 1
O10B O 0.024(2) 0.416(2) 0.4290(14) 0.116(7) Uani 0.293(11) 1 d . U P B 2
H10C H -0.009514 0.463998 0.473687 0.175 Uiso 0.293(11) 1 d R U P B 2
H10D H -0.032264 0.356078 0.427487 0.175 Uiso 0.293(11) 1 d R U P B 2
O11 O 0.431(2) 0.0312(19) 0.2260(17) 0.189(8) Uani 0.537(15) 1 d D U P C 1
H11E H 0.336(3) 0.007(3) 0.244(5) 0.227 Uiso 0.537(15) 1 d D U P C 1
H11F H 0.471(18) 0.05(3) 0.272(7) 0.283 Uiso 0.537(15) 1 d D U P C 1
O11B O 0.377(3) 0.042(3) 0.134(2) 0.214(8) Uani 0.463(15) 1 d D U P C 2
H11C H 0.284(6) 0.032(9) 0.119(13) 0.257 Uiso 0.463(15) 1 d D U P C 2
H11D H 0.44(2) 0.07(3) 0.085(10) 0.321 Uiso 0.463(15) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.926(2) . ?
Zn1 O5 1.938(2) 1_565 ?
Zn1 O4 1.965(2) . ?
Zn1 O1 2.014(3) . ?
Zn1 Mg2 3.1898(11) . ?
Mg2 O2 2.049(3) . ?
Mg2 O7 2.060(2) 2_665 ?
Mg2 O6 2.073(2) 1_465 ?
Mg2 O8 2.075(3) . ?
Mg2 O3 2.087(2) . ?
Mg2 O7 2.157(3) . ?
Mg2 Mg2 3.172(2) 2_665 ?
Mg1 O7 1.926(2) . ?
Mg1 O5 1.938(2) 1_565 ?
Mg1 O4 1.965(2) . ?
Mg1 O1 2.014(3) . ?
Mg1 C1 2.840(4) . ?
Mg1 C9 2.842(3) . ?
Mg1 Zn2 3.1898(11) . ?
Mg1 H7B 2.3362 . ?
Zn2 O2 2.049(3) . ?
Zn2 O7 2.060(2) 2_665 ?
Zn2 O6 2.073(2) 1_465 ?
Zn2 O8 2.075(3) . ?
Zn2 O3 2.087(2) . ?
Zn2 O7 2.157(3) . ?
O1 C1 1.270(5) . ?
O2 C1 1.227(4) . ?
O3 C9 1.238(4) . ?
O4 C9 1.267(4) . ?
O5 C20 1.267(4) . ?
O6 C20 1.241(4) . ?
O7 H7B 0.8500 . ?
O8 H8A 0.829(10) . ?
O8 H8B 0.821(10) . ?
C1 C2 1.500(5) . ?
C2 C3 1.389(6) . ?
C2 C4 1.401(6) 2_666 ?
C3 C4 1.421(6) . ?
C3 C8 1.554(10) . ?
C3 H3A 0.9599 . ?
C4 C5 1.516(10) . ?
C4 H4A 0.9601 . ?
C5 C6 1.380(13) . ?
C5 H4A 0.5715 . ?
C5 H5A 0.9300 . ?
C6 C7 1.388(14) . ?
C6 H6A 0.9300 . ?
C7 C8 1.368(14) . ?
C7 H7A 0.9300 . ?
C8 H3A 0.6176 . ?
C8 H8C 0.9300 . ?
C9 C10 1.510(4) . ?
C10 C11 1.360(5) . ?
C10 C19 1.424(5) . ?
C11 C12 1.406(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.360(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.430(5) . ?
C13 C20 1.500(4) . ?
C14 C15 1.422(5) . ?
C14 C19 1.430(4) . ?
C15 C16 1.360(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.404(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.363(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.422(5) . ?
C18 H18A 0.9300 . ?
O9 H9A 0.835(10) . ?
O9 H9B 0.834(10) . ?
O10 H10A 0.81(2) . ?
O10 H10B 0.82(2) . ?
O10B H10C 0.8255 . ?
O10B H10D 0.8199 . ?
O11 H11E 0.83(2) . ?
O11 H11F 0.83(2) . ?
O11B H11C 0.83(2) . ?
O11B H11D 0.83(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
O7 Zn1 O5 130.02(11) . 1_565 ?
O7 Zn1 O4 114.79(10) . . ?
O5 Zn1 O4 101.26(10) 1_565 . ?
O7 Zn1 O1 106.48(10) . . ?
O5 Zn1 O1 100.56(11) 1_565 . ?
O4 Zn1 O1 98.78(12) . . ?
O7 Zn1 Mg2 41.30(7) . . ?
O5 Zn1 Mg2 171.24(8) 1_565 . ?
O4 Zn1 Mg2 84.35(8) . . ?
O1 Zn1 Mg2 85.07(9) . . ?
O2 Mg2 O7 173.48(12) . 2_665 ?
O2 Mg2 O6 86.09(11) . 1_465 ?
O7 Mg2 O6 94.62(10) 2_665 1_465 ?
O2 Mg2 O8 90.35(14) . . ?
O7 Mg2 O8 96.10(13) 2_665 . ?
O6 Mg2 O8 91.75(12) 1_465 . ?
O2 Mg2 O3 89.49(11) . . ?
O7 Mg2 O3 89.90(10) 2_665 . ?
O6 Mg2 O3 175.43(11) 1_465 . ?
O8 Mg2 O3 87.12(12) . . ?
O2 Mg2 O7 91.10(11) . . ?
O7 Mg2 O7 82.45(10) 2_665 . ?
O6 Mg2 O7 87.92(10) 1_465 . ?
O8 Mg2 O7 178.49(13) . . ?
O3 Mg2 O7 93.32(10) . . ?
O2 Mg2 Mg2 131.17(10) . 2_665 ?
O7 Mg2 Mg2 42.38(7) 2_665 2_665 ?
O6 Mg2 Mg2 91.59(9) 1_465 2_665 ?
O8 Mg2 Mg2 138.48(12) . 2_665 ?
O3 Mg2 Mg2 92.19(9) . 2_665 ?
O7 Mg2 Mg2 40.07(6) . 2_665 ?
O2 Mg2 Zn1 66.56(9) . . ?
O7 Mg2 Zn1 107.24(7) 2_665 . ?
O6 Mg2 Zn1 111.16(8) 1_465 . ?
O8 Mg2 Zn1 145.21(10) . . ?
O3 Mg2 Zn1 67.93(8) . . ?
O7 Mg2 Zn1 36.11(6) . . ?
Mg2 Mg2 Zn1 69.09(4) 2_665 . ?
O7 Mg1 O5 130.02(11) . 1_565 ?
O7 Mg1 O4 114.79(10) . . ?
O5 Mg1 O4 101.26(10) 1_565 . ?
O7 Mg1 O1 106.48(10) . . ?
O5 Mg1 O1 100.56(11) 1_565 . ?
O4 Mg1 O1 98.78(12) . . ?
O7 Mg1 C1 89.60(10) . . ?
O5 Mg1 C1 123.82(11) 1_565 . ?
O4 Mg1 C1 91.91(11) . . ?
O1 Mg1 C1 23.28(11) . . ?
O7 Mg1 C9 93.90(10) . . ?
O5 Mg1 C9 122.85(10) 1_565 . ?
O4 Mg1 C9 22.30(10) . . ?
O1 Mg1 C9 98.48(11) . . ?
C1 Mg1 C9 83.82(11) . . ?
O7 Mg1 Zn2 41.30(7) . . ?
O5 Mg1 Zn2 171.24(8) 1_565 . ?
O4 Mg1 Zn2 84.35(8) . . ?
O1 Mg1 Zn2 85.07(9) . . ?
C1 Mg1 Zn2 62.13(8) . . ?
C9 Mg1 Zn2 62.22(7) . . ?
O7 Mg1 H7B 20.2 . . ?
O5 Mg1 H7B 120.1 1_565 . ?
O4 Mg1 H7B 133.6 . . ?
O1 Mg1 H7B 93.7 . . ?
C1 Mg1 H7B 82.4 . . ?
C9 Mg1 H7B 111.7 . . ?
Zn2 Mg1 H7B 52.3 . . ?
O2 Zn2 O7 173.48(12) . 2_665 ?
O2 Zn2 O6 86.09(11) . 1_465 ?
O7 Zn2 O6 94.62(10) 2_665 1_465 ?
O2 Zn2 O8 90.35(14) . . ?
O7 Zn2 O8 96.10(13) 2_665 . ?
O6 Zn2 O8 91.75(12) 1_465 . ?
O2 Zn2 O3 89.49(11) . . ?
O7 Zn2 O3 89.90(10) 2_665 . ?
O6 Zn2 O3 175.43(11) 1_465 . ?
O8 Zn2 O3 87.12(12) . . ?
O2 Zn2 O7 91.10(11) . . ?
O7 Zn2 O7 82.45(10) 2_665 . ?
O6 Zn2 O7 87.92(10) 1_465 . ?
O8 Zn2 O7 178.49(13) . . ?
O3 Zn2 O7 93.32(10) . . ?
O2 Zn2 Mg1 66.56(9) . . ?
O7 Zn2 Mg1 107.24(7) 2_665 . ?
O6 Zn2 Mg1 111.16(8) 1_465 . ?
O8 Zn2 Mg1 145.21(10) . . ?
O3 Zn2 Mg1 67.93(8) . . ?
O7 Zn2 Mg1 36.11(6) . . ?
C1 O1 Zn1 117.9(2) . . ?
C1 O1 Mg1 117.9(2) . . ?
C1 O2 Mg2 143.9(3) . . ?
C1 O2 Zn2 143.9(3) . . ?
C9 O3 Mg2 139.2(2) . . ?
C9 O3 Zn2 139.2(2) . . ?
C9 O4 Zn1 121.6(2) . . ?
C9 O4 Mg1 121.6(2) . . ?
C20 O5 Zn1 135.9(2) . 1_545 ?
C20 O6 Mg2 130.0(2) . 1_645 ?
Zn1 O7 Mg2 129.65(11) . 2_665 ?
Zn1 O7 Mg2 102.59(10) . . ?
Mg2 O7 Mg2 97.54(10) 2_665 . ?
Mg1 O7 Zn2 102.59(10) . . ?
Mg1 O7 H7B 108.3 . . ?
Zn1 O7 H7B 108.3 . . ?
Mg2 O7 H7B 108.3 2_665 . ?
Mg2 O7 H7B 108.3 . . ?
Zn2 O7 H7B 108.3 . . ?
Zn2 O8 H8A 118(3) . . ?
Mg2 O8 H8A 118(3) . . ?
Zn2 O8 H8B 122(3) . . ?
Mg2 O8 H8B 122(3) . . ?
H8A O8 H8B 113.7(19) . . ?
O2 C1 O1 125.3(4) . . ?
O2 C1 C2 117.8(4) . . ?
O1 C1 C2 116.9(3) . . ?
O2 C1 Mg1 86.7(2) . . ?
O1 C1 Mg1 38.82(17) . . ?
C2 C1 Mg1 154.8(3) . . ?
C3 C2 C4 120.4(4) . 2_666 ?
C3 C2 C1 118.9(4) . . ?
C4 C2 C1 120.6(4) 2_666 . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 C8 122.7(5) . . ?
C4 C3 C8 116.2(5) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.7 . . ?
C8 C3 H3A 7.9 . . ?
C2 C4 C3 119.1(4) 2_666 . ?
C2 C4 C5 123.7(5) 2_666 . ?
C3 C4 C5 116.9(5) . . ?
C2 C4 H4A 120.4 2_666 . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 6.4 . . ?
C6 C5 C4 123.8(8) . . ?
C6 C5 H4A 129.1 . . ?
C4 C5 H4A 10.8 . . ?
C6 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
H4A C5 H5A 111.9 . . ?
C5 C6 C7 119.0(10) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C8 C7 C6 122.5(10) . . ?
C8 C7 H7A 118.8 . . ?
C6 C7 H7A 118.8 . . ?
C7 C8 C3 121.4(8) . . ?
C7 C8 H3A 125.7 . . ?
C3 C8 H3A 12.3 . . ?
C7 C8 H8C 119.3 . . ?
C3 C8 H8C 119.3 . . ?
H3A C8 H8C 113.7 . . ?
O3 C9 O4 125.4(3) . . ?
O3 C9 C10 118.6(3) . . ?
O4 C9 C10 115.9(3) . . ?
O3 C9 Mg1 89.3(2) . . ?
O4 C9 Mg1 36.06(15) . . ?
C10 C9 Mg1 151.8(2) . . ?
C11 C10 C19 120.3(3) . . ?
C11 C10 C9 117.7(3) . . ?
C19 C10 C9 121.8(3) . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 C20 118.0(3) . . ?
C14 C13 C20 121.5(3) . . ?
C15 C14 C19 118.3(3) . . ?
C15 C14 C13 123.2(3) . . ?
C19 C14 C13 118.5(3) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C18 C19 C10 122.5(3) . . ?
C18 C19 C14 118.5(3) . . ?
C10 C19 C14 119.0(3) . . ?
O6 C20 O5 121.5(3) . . ?
O6 C20 C13 118.7(3) . . ?
O5 C20 C13 119.5(3) . . ?
H9A O9 H9B 113(2) . . ?
H10A O10 H10B 117(3) . . ?
H10C O10B H10D 115.8 . . ?
H11E O11 H11F 113(3) . . ?
H11C O11B H11D 114(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg2 O2 C1 O1 -5.8(7) . . . . ?
Zn2 O2 C1 O1 -5.8(7) . . . . ?
Mg2 O2 C1 C2 175.6(3) . . . . ?
Zn2 O2 C1 C2 175.6(3) . . . . ?
Zn2 O2 C1 Mg1 -10.5(4) . . . . ?
Zn1 O1 C1 O2 -7.5(5) . . . . ?
Mg1 O1 C1 O2 -7.5(5) . . . . ?
Zn1 O1 C1 C2 171.2(3) . . . . ?
Mg1 O1 C1 C2 171.2(3) . . . . ?
O2 C1 C2 C3 43.3(5) . . . . ?
O1 C1 C2 C3 -135.4(4) . . . . ?
Mg1 C1 C2 C3 -122.4(6) . . . . ?
O2 C1 C2 C4 -134.9(4) . . . 2_666 ?
O1 C1 C2 C4 46.3(5) . . . 2_666 ?
Mg1 C1 C2 C4 59.3(8) . . . 2_666 ?
C4 C2 C3 C4 -0.7(8) 2_666 . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C4 C2 C3 C8 -171.3(6) 2_666 . . . ?
C1 C2 C3 C8 10.4(8) . . . . ?
C2 C3 C4 C2 0.7(7) . . . 2_666 ?
C8 C3 C4 C2 171.9(6) . . . 2_666 ?
C2 C3 C4 C5 -172.9(6) . . . . ?
C8 C3 C4 C5 -1.7(8) . . . . ?
C2 C4 C5 C6 -176.0(9) 2_666 . . . ?
C3 C4 C5 C6 -2.7(13) . . . . ?
C4 C5 C6 C7 4.4(19) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C3 -3(2) . . . . ?
C2 C3 C8 C7 175.7(10) . . . . ?
C4 C3 C8 C7 4.7(13) . . . . ?
Mg2 O3 C9 O4 -13.4(6) . . . . ?
Zn2 O3 C9 O4 -13.4(6) . . . . ?
Mg2 O3 C9 C10 170.1(3) . . . . ?
Zn2 O3 C9 C10 170.1(3) . . . . ?
Zn2 O3 C9 Mg1 -14.1(4) . . . . ?
Zn1 O4 C9 O3 -1.2(5) . . . . ?
Mg1 O4 C9 O3 -1.2(5) . . . . ?
Zn1 O4 C9 C10 175.5(2) . . . . ?
Mg1 O4 C9 C10 175.5(2) . . . . ?
O3 C9 C10 C11 46.6(5) . . . . ?
O4 C9 C10 C11 -130.3(4) . . . . ?
Mg1 C9 C10 C11 -124.6(5) . . . . ?
O3 C9 C10 C19 -137.6(4) . . . . ?
O4 C9 C10 C19 45.5(5) . . . . ?
Mg1 C9 C10 C19 51.1(6) . . . . ?
C19 C10 C11 C12 -5.0(6) . . . . ?
C9 C10 C11 C12 170.8(3) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C11 C12 C13 C14 4.0(5) . . . . ?
C11 C12 C13 C20 -168.6(3) . . . . ?
C12 C13 C14 C15 172.6(4) . . . . ?
C20 C13 C14 C15 -15.1(6) . . . . ?
C12 C13 C14 C19 -5.1(5) . . . . ?
C20 C13 C14 C19 167.2(3) . . . . ?
C19 C14 C15 C16 -1.4(7) . . . . ?
C13 C14 C15 C16 -179.1(4) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 0.0(9) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C10 176.9(4) . . . . ?
C17 C18 C19 C14 -1.2(7) . . . . ?
C11 C10 C19 C18 -174.4(4) . . . . ?
C9 C10 C19 C18 9.9(6) . . . . ?
C11 C10 C19 C14 3.7(5) . . . . ?
C9 C10 C19 C14 -172.0(3) . . . . ?
C15 C14 C19 C18 1.7(6) . . . . ?
C13 C14 C19 C18 179.5(4) . . . . ?
C15 C14 C19 C10 -176.5(4) . . . . ?
C13 C14 C19 C10 1.3(5) . . . . ?
Mg2 O6 C20 O5 -11.0(5) 1_645 . . . ?
Mg2 O6 C20 C13 174.2(2) 1_645 . . . ?
Zn1 O5 C20 O6 149.0(3) 1_545 . . . ?
Zn1 O5 C20 C13 -36.2(5) 1_545 . . . ?
C12 C13 C20 O6 136.0(4) . . . . ?
C14 C13 C20 O6 -36.5(5) . . . . ?
C12 C13 C20 O5 -39.0(5) . . . . ?
C14 C13 C20 O5 148.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O11 0.829(10) 2.16(4) 2.87(2) 143(5) .
O8 H8A O11B 0.829(10) 2.01(3) 2.81(2) 164(4) .
O8 H8B O10 0.821(10) 1.965(14) 2.772(7) 167(4) .
O9 H9A O11 0.835(10) 2.08(4) 2.793(17) 144(5) 1_565
O9 H9B O6 0.834(10) 2.21(6) 2.835(6) 132(7) 1_465
O10 H10A O1 0.81(2) 2.02(3) 2.818(6) 169(10) 1_455
O10B H10C O10B 0.83 1.93 2.73(4) 164.2 2_566
O11B H11D O3 0.83(2) 2.6(2) 3.02(2) 117(22) .

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_x_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1565081'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53.50 H35.50 Mg1.17 N3.50 O12 Zn1.83'
_chemical_formula_weight         1067.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   10.6831(5)
_cell_length_b                   40.3319(15)
_cell_length_c                   22.6181(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9745.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6680
_cell_measurement_theta_min      3.7000
_cell_measurement_theta_max      28.1750

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             4368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.988
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            34607
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.346
_diffrn_reflns_theta_max         29.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11762
_reflns_number_gt                7035
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0700P)²+8.5000P] 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         11762
_refine_ls_number_parameters     654
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.44364(5) 0.12902(2) 0.64634(2) 0.0385(2) Uani 0.914(4) 1 d . . P A 1
Zn3 Zn 0.64454(5) 0.11980(2) 0.34181(2) 0.03519(18) Uani 0.920(4) 1 d . . P A 1
Mg1 Mg 0.44364(5) 0.12902(2) 0.64634(2) 0.0385(2) Uani 0.086(4) 1 d . . P A 2
Mg3 Mg 0.64454(5) 0.11980(2) 0.34181(2) 0.03519(18) Uani 0.080(4) 1 d . . P A 2
Mg2 Mg 0.55590(11) 0.12723(3) 0.49488(5) 0.0299(3) Uani 1 1 d . . . . .
O1 O 0.5578(3) 0.07979(7) 0.35891(13) 0.0528(8) Uani 1 1 d . . . . .
O2 O 0.4728(3) 0.08969(6) 0.44714(12) 0.0447(7) Uani 1 1 d . . . . .
O3 O 0.5102(4) -0.08374(7) 0.36075(14) 0.0655(10) Uani 1 1 d . . . . .
O4 O 0.4078(3) -0.08948(6) 0.44511(13) 0.0514(8) Uani 1 1 d . . . . .
O5 O 0.2764(3) 0.13338(9) 0.61179(13) 0.0651(10) Uani 1 1 d . . . . .
O6 O 0.3849(3) 0.13698(7) 0.52959(14) 0.0508(8) Uani 1 1 d . . . . .
O7 O -0.2753(3) 0.11738(7) 0.45865(15) 0.0554(8) Uani 1 1 d . . . . .
O8 O -0.1855(3) 0.12538(9) 0.37228(15) 0.0650(9) Uani 1 1 d . . . . .
O9 O 0.5500(3) 0.16648(7) 0.63955(12) 0.0499(8) Uani 1 1 d . . . . .
O10 O 0.6325(3) 0.16324(6) 0.54874(12) 0.0443(7) Uani 1 1 d . . . . .
O11 O 0.5288(3) 0.16433(6) 0.43299(13) 0.0500(8) Uani 1 1 d . . . . .
O12 O 0.5747(3) 0.16361(7) 0.33794(13) 0.0567(8) Uani 1 1 d . . . . .
N1 N 0.4051(4) 0.13057(10) 0.73431(16) 0.0554(10) Uani 1 1 d . . . . .
N2 N 0.6731(3) 0.11105(9) 0.25405(15) 0.0482(9) Uani 1 1 d . . . . .
C1 C 0.5026(4) 0.07080(9) 0.40626(18) 0.0398(9) Uani 1 1 d . . . . .
C2 C 0.4776(4) 0.03436(9) 0.41028(18) 0.0407(9) Uani 1 1 d . . . . .
C3 C 0.5598(5) 0.01477(11) 0.3798(3) 0.0723(16) Uani 1 1 d . . . . .
H3A H 0.624323 0.024644 0.358488 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5490(5) -0.01938(11) 0.3798(3) 0.0735(17) Uani 1 1 d . . . . .
H4A H 0.607065 -0.031993 0.359048 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4547(4) -0.03507(9) 0.40975(18) 0.0425(10) Uani 1 1 d . . . . .
C6 C 0.3672(4) -0.01591(9) 0.44229(18) 0.0396(9) Uani 1 1 d . . . . .
C7 C 0.2663(4) -0.03009(11) 0.4737(2) 0.0632(14) Uani 1 1 d . . . . .
H7A H 0.258173 -0.053040 0.474419 0.076 Uiso 1 1 calc R U . . .
C8 C 0.1819(5) -0.01155(13) 0.5026(3) 0.096(2) Uani 1 1 d . . . . .
H8A H 0.115021 -0.021598 0.521842 0.116 Uiso 1 1 calc R U . . .
C9 C 0.1948(5) 0.02299(13) 0.5035(3) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.136285 0.035805 0.523684 0.104 Uiso 1 1 calc R U . . .
C10 C 0.2911(4) 0.03791(10) 0.4755(2) 0.0552(12) Uani 1 1 d . . . . .
H10A H 0.299452 0.060827 0.477763 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3795(4) 0.01938(9) 0.44297(17) 0.0360(9) Uani 1 1 d . . . . .
C12 C 0.4552(4) -0.07221(9) 0.40628(19) 0.0442(10) Uani 1 1 d . . . . .
C13 C 0.2845(4) 0.13550(10) 0.5560(2) 0.0449(10) Uani 1 1 d . . . . .
C14 C 0.1636(4) 0.13579(10) 0.52231(18) 0.0421(10) Uani 1 1 d . . . . .
C15 C 0.0773(4) 0.11278(12) 0.5377(2) 0.0548(12) Uani 1 1 d . . . . .
H15A H 0.092834 0.098767 0.569480 0.066 Uiso 1 1 calc R U . . .
C16 C -0.0352(4) 0.10981(12) 0.50617(19) 0.0534(12) Uani 1 1 d . . . . .
H16A H -0.093573 0.093972 0.517727 0.064 Uiso 1 1 calc R U . . .
C17 C -0.0606(3) 0.12958(9) 0.45924(18) 0.0388(9) Uani 1 1 d . . . . .
C18 C 0.0266(3) 0.15453(10) 0.44208(19) 0.0410(10) Uani 1 1 d . . . . .
C19 C 0.0038(4) 0.17687(12) 0.3949(2) 0.0593(13) Uani 1 1 d . . . . .
H19A H -0.069998 0.175167 0.373254 0.071 Uiso 1 1 calc R U . . .
C20 C 0.0880(5) 0.20056(13) 0.3809(3) 0.0761(17) Uani 1 1 d . . . . .
H20A H 0.071779 0.214930 0.349686 0.091 Uiso 1 1 calc R U . . .
C21 C 0.1997(4) 0.20374(12) 0.4130(3) 0.0692(15) Uani 1 1 d . . . . .
H21A H 0.257226 0.220080 0.402866 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2237(4) 0.18312(10) 0.4586(2) 0.0537(12) Uani 1 1 d . . . . .
H22A H 0.297289 0.185685 0.479999 0.064 Uiso 1 1 calc R U . . .
C23 C 0.1390(4) 0.15768(9) 0.47431(18) 0.0401(9) Uani 1 1 d . . . . .
C24 C -0.1828(4) 0.12417(10) 0.4285(2) 0.0455(10) Uani 1 1 d . . . . .
C25 C 0.6025(4) 0.17874(9) 0.59377(18) 0.0386(9) Uani 1 1 d . . . . .
C26 C 0.6212(4) 0.21536(9) 0.59676(17) 0.0366(9) Uani 1 1 d . . . . .
C27 C 0.5285(4) 0.23268(10) 0.6237(2) 0.0579(13) Uani 1 1 d . . . . .
H27A H 0.463952 0.221326 0.642496 0.070 Uiso 1 1 calc R U . . .
C28 C 0.7242(3) 0.23219(8) 0.57050(16) 0.0330(8) Uani 1 1 d . . . . .
C29 C 0.8271(4) 0.21586(10) 0.5456(2) 0.0464(10) Uani 1 1 d . . . . .
H29A H 0.828330 0.192805 0.545108 0.056 Uiso 1 1 calc R U . . .
C30 C 0.9237(4) 0.23254(10) 0.5224(2) 0.0620(13) Uani 1 1 d . . . . .
H30A H 0.991019 0.221036 0.506284 0.074 Uiso 1 1 calc R U . . .
C31 C 0.5438(4) 0.17834(9) 0.38520(18) 0.0407(9) Uani 1 1 d . . . . .
C32 C 0.5291(4) 0.21529(8) 0.38245(16) 0.0346(9) Uani 1 1 d . . . . .
C33 C 0.5710(4) 0.23275(9) 0.43013(18) 0.0461(10) Uani 1 1 d . . . . .
H33A H 0.600118 0.221406 0.463187 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4781(3) 0.23244(8) 0.33229(16) 0.0340(8) Uani 1 1 d . . . . .
C35 C 0.4185(4) 0.21596(10) 0.28479(18) 0.0481(11) Uani 1 1 d . . . . .
H35A H 0.419167 0.192912 0.283741 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3607(5) 0.23277(11) 0.2409(2) 0.0632(13) Uani 1 1 d . . . . .
H36A H 0.320885 0.221257 0.210632 0.076 Uiso 1 1 calc R U . . .
C37 C 0.4576(8) 0.1507(2) 0.7711(3) 0.123(3) Uani 1 1 d . U . . .
H37A H 0.517593 0.165494 0.757367 0.148 Uiso 1 1 calc R U . . .
C38 C 0.4267(11) 0.1508(3) 0.8307(3) 0.151(3) Uani 1 1 d . U . . .
H38A H 0.466986 0.165544 0.855965 0.182 Uiso 1 1 calc R U . . .
C39 C 0.3420(8) 0.1305(2) 0.8523(3) 0.106(2) Uani 1 1 d . U . . .
H39A H 0.318798 0.131027 0.891953 0.127 Uiso 1 1 calc R U . . .
C40 C 0.2934(9) 0.1102(3) 0.8161(3) 0.144(3) Uani 1 1 d . U . . .
H40A H 0.236236 0.094637 0.830028 0.173 Uiso 1 1 calc R U . . .
C41 C 0.3230(8) 0.1104(2) 0.7560(3) 0.131(3) Uani 1 1 d . U . . .
H41A H 0.282667 0.095563 0.730886 0.157 Uiso 1 1 calc R U . . .
C42 C 0.7512(6) 0.12785(16) 0.2225(3) 0.094(2) Uani 1 1 d . . . . .
H42A H 0.798295 0.143947 0.241795 0.113 Uiso 1 1 calc R U . . .
C43 C 0.7704(7) 0.1240(2) 0.1636(3) 0.101(2) Uani 1 1 d . . . . .
H43A H 0.828852 0.137125 0.144092 0.121 Uiso 1 1 calc R U . . .
C44 C 0.7068(7) 0.10202(17) 0.1349(3) 0.087(2) Uani 1 1 d . . . . .
H44A H 0.720499 0.098420 0.094784 0.104 Uiso 1 1 calc R U . . .
C45 C 0.6198(11) 0.0844(2) 0.1648(3) 0.149(4) Uani 1 1 d . . . . .
H45A H 0.569679 0.069129 0.145126 0.179 Uiso 1 1 calc R U . . .
C46 C 0.6058(8) 0.08932(18) 0.2248(3) 0.123(3) Uani 1 1 d . . . . .
H46A H 0.546820 0.076806 0.245174 0.147 Uiso 1 1 calc R U . . .
N3 N 0.0690(17) 0.0470(3) 0.7023(8) 0.369(6) Uani 1 1 d G U . B -1
C47 C 0.1416(13) 0.0295(5) 0.7427(6) 0.340(6) Uani 1 1 d G U . B -1
H47A H 0.181883 0.040657 0.773205 0.408 Uiso 1 1 calc R U . B -1
C48 C 0.1540(13) -0.0047(5) 0.7374(7) 0.340(6) Uani 1 1 d G U . B -1
H48A H 0.202572 -0.016392 0.764426 0.408 Uiso 1 1 calc R U . B -1
C49 C 0.0938(17) -0.0214(3) 0.6918(9) 0.351(7) Uani 1 1 d G U . B -1
H49A H 0.102087 -0.044264 0.688278 0.421 Uiso 1 1 calc R U . B -1
C50 C 0.0212(14) -0.0039(5) 0.6514(6) 0.342(7) Uani 1 1 d G U . B -1
H50A H -0.019087 -0.015087 0.620910 0.410 Uiso 1 1 calc R U . B -1
C51 C 0.0088(14) 0.0303(5) 0.6567(7) 0.345(6) Uani 1 1 d G U . B -1
H51A H -0.039778 0.041962 0.629688 0.414 Uiso 1 1 calc R U . B -1
N4 N 0.727(2) 0.2259(6) 0.7601(7) 0.235(6) Uani 0.5 1 d G U P C -1
C52 C 0.7436(16) 0.2593(6) 0.7474(6) 0.233(6) Uani 0.5 1 d G U P C -1
H52A H 0.773827 0.265709 0.710588 0.280 Uiso 0.5 1 calc R U P C -1
C53 C 0.715(3) 0.2831(5) 0.7897(9) 0.226(6) Uani 0.5 1 d G U P C -1
H53A H 0.726109 0.305473 0.781195 0.271 Uiso 0.5 1 calc R U P C -1
C54 C 0.670(2) 0.2735(6) 0.8447(7) 0.230(6) Uani 0.5 1 d G U P C -1
H54A H 0.650750 0.289441 0.873048 0.276 Uiso 0.5 1 calc R U P C -1
C55 C 0.6533(16) 0.2401(6) 0.8575(6) 0.243(6) Uani 0.5 1 d G U P C -1
H55A H 0.623105 0.233645 0.894293 0.291 Uiso 0.5 1 calc R U P C -1
C56 C 0.682(3) 0.2162(5) 0.8152(9) 0.225(6) Uani 0.5 1 d G U P C -1
H56A H 0.670822 0.193880 0.823687 0.270 Uiso 0.5 1 calc R U P C -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
Zn1 O9 1.896(3) . ?
Zn1 O3 1.898(3) 5_656 ?
Zn1 O5 1.958(3) . ?
Zn1 N1 2.033(4) . ?
Zn3 O1 1.900(3) . ?
Zn3 O12 1.920(3) . ?
Zn3 O8 1.955(3) 1_655 ?
Zn3 N2 2.039(3) . ?
Mg1 O9 1.896(3) . ?
Mg1 O3 1.898(3) 5_656 ?
Mg1 O5 1.958(3) . ?
Mg1 N1 2.033(4) . ?
Mg1 C13 2.670(4) . ?
Mg1 O6 2.733(3) . ?
Mg1 C12 2.799(4) 5_656 ?
Mg1 Mg2 3.6303(13) . ?
Mg3 O1 1.900(3) . ?
Mg3 O12 1.920(3) . ?
Mg3 O8 1.955(3) 1_655 ?
Mg3 N2 2.039(3) . ?
Mg3 C24 2.697(5) 1_655 ?
Mg3 C31 2.774(4) . ?
Mg3 Mg2 3.6019(12) . ?
Mg2 O7 2.021(3) 1_655 ?
Mg2 O6 2.027(3) . ?
Mg2 O2 2.061(3) . ?
Mg2 O10 2.065(3) . ?
Mg2 O11 2.069(3) . ?
Mg2 O4 2.076(3) 5_656 ?
O1 C1 1.275(5) . ?
O2 C1 1.240(4) . ?
O3 C12 1.273(5) . ?
O4 C12 1.230(5) . ?
O5 C13 1.267(5) . ?
O6 C13 1.229(5) . ?
O7 C24 1.232(5) . ?
O8 C24 1.272(5) . ?
O9 C25 1.277(5) . ?
O10 C25 1.237(4) . ?
O11 C31 1.230(4) . ?
O12 C31 1.267(5) . ?
N1 C37 1.291(7) . ?
N1 C41 1.294(8) . ?
N2 C42 1.290(6) . ?
N2 C46 1.312(7) . ?
C1 C2 1.496(5) . ?
C2 C3 1.368(6) . ?
C2 C11 1.418(5) . ?
C3 C4 1.382(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.419(6) . ?
C5 C12 1.500(5) . ?
C6 C7 1.412(6) . ?
C6 C11 1.429(5) . ?
C7 C8 1.341(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.400(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.350(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.412(6) . ?
C10 H10A 0.9300 . ?
C13 C14 1.500(6) . ?
C14 C15 1.354(6) . ?
C14 C23 1.423(5) . ?
C15 C16 1.403(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.355(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.425(5) . ?
C17 C24 1.495(6) . ?
C18 C23 1.411(5) . ?
C18 C19 1.418(6) . ?
C19 C20 1.350(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.402(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.349(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.413(5) . ?
C22 H22A 0.9300 . ?
C25 C26 1.492(5) . ?
C26 C27 1.357(6) . ?
C26 C28 1.423(5) . ?
C27 C27 1.397(8) 8_565 ?
C27 H27A 0.9300 . ?
C28 C29 1.400(5) . ?
C28 C28 1.437(6) 8_565 ?
C29 C30 1.339(6) . ?
C29 H29A 0.9300 . ?
C30 C30 1.409(8) 8_565 ?
C30 H30A 0.9300 . ?
C31 C32 1.500(5) . ?
C32 C33 1.363(5) . ?
C32 C34 1.436(5) . ?
C33 C33 1.392(7) 8_565 ?
C33 H33A 0.9300 . ?
C34 C35 1.414(5) . ?
C34 C34 1.417(7) 8_565 ?
C35 C36 1.352(6) . ?
C35 H35A 0.9300 . ?
C36 C36 1.390(9) 8_565 ?
C36 H36A 0.9300 . ?
C37 C38 1.387(9) . ?
C37 H37A 0.9300 . ?
C38 C39 1.314(11) . ?
C38 H38A 0.9300 . ?
C39 C40 1.271(11) . ?
C39 H39A 0.9300 . ?
C40 C41 1.395(9) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C43 1.356(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.293(9) . ?
C43 H43A 0.9300 . ?
C44 C45 1.352(10) . ?
C44 H44A 0.9300 . ?
C45 C46 1.379(8) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
N3 C47 1.3900 . ?
N3 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9300 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
N4 C52 1.3900 . ?
N4 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9300 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?

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
O9 Zn1 O3 127.15(15) . 5_656 ?
O9 Zn1 O5 116.28(14) . . ?
O3 Zn1 O5 106.84(16) 5_656 . ?
O9 Zn1 N1 100.16(14) . . ?
O3 Zn1 N1 99.50(15) 5_656 . ?
O5 Zn1 N1 101.71(15) . . ?
O1 Zn3 O12 126.95(15) . . ?
O1 Zn3 O8 118.61(15) . 1_655 ?
O12 Zn3 O8 105.73(15) . 1_655 ?
O1 Zn3 N2 97.13(13) . . ?
O12 Zn3 N2 99.96(13) . . ?
O8 Zn3 N2 102.95(14) 1_655 . ?
O9 Mg1 O3 127.15(15) . 5_656 ?
O9 Mg1 O5 116.28(14) . . ?
O3 Mg1 O5 106.84(16) 5_656 . ?
O9 Mg1 N1 100.16(14) . . ?
O3 Mg1 N1 99.50(15) 5_656 . ?
O5 Mg1 N1 101.71(15) . . ?
O9 Mg1 C13 103.96(13) . . ?
O3 Mg1 C13 101.24(14) 5_656 . ?
O5 Mg1 C13 26.49(12) . . ?
N1 Mg1 C13 128.07(15) . . ?
O9 Mg1 O6 88.03(10) . . ?
O3 Mg1 O6 95.22(12) 5_656 . ?
O5 Mg1 O6 52.71(10) . . ?
N1 Mg1 O6 153.56(13) . . ?
C13 Mg1 O6 26.26(10) . . ?
O9 Mg1 C12 112.72(13) . 5_656 ?
O3 Mg1 C12 22.53(12) 5_656 5_656 ?
O5 Mg1 C12 104.84(14) . 5_656 ?
N1 Mg1 C12 121.31(14) . 5_656 ?
C13 Mg1 C12 90.04(12) . 5_656 ?
O6 Mg1 C12 76.94(10) . 5_656 ?
O9 Mg1 Mg2 75.02(9) . . ?
O3 Mg1 Mg2 79.35(10) 5_656 . ?
O5 Mg1 Mg2 85.79(9) . . ?
N1 Mg1 Mg2 172.39(12) . . ?
C13 Mg1 Mg2 59.36(10) . . ?
O6 Mg1 Mg2 33.54(6) . . ?
C12 Mg1 Mg2 56.97(9) 5_656 . ?
O1 Mg3 O12 126.95(15) . . ?
O1 Mg3 O8 118.61(15) . 1_655 ?
O12 Mg3 O8 105.73(15) . 1_655 ?
O1 Mg3 N2 97.13(13) . . ?
O12 Mg3 N2 99.96(13) . . ?
O8 Mg3 N2 102.95(14) 1_655 . ?
O1 Mg3 C24 103.95(13) . 1_655 ?
O12 Mg3 C24 103.82(13) . 1_655 ?
O8 Mg3 C24 25.99(13) 1_655 1_655 ?
N2 Mg3 C24 128.04(14) . 1_655 ?
O1 Mg3 C31 117.48(13) . . ?
O12 Mg3 C31 23.38(11) . . ?
O8 Mg3 C31 97.91(13) 1_655 . ?
N2 Mg3 C31 123.35(13) . . ?
C24 Mg3 C31 87.29(12) 1_655 . ?
O1 Mg3 Mg2 75.34(9) . . ?
O12 Mg3 Mg2 82.25(9) . . ?
O8 Mg3 Mg2 84.02(10) 1_655 . ?
N2 Mg3 Mg2 171.67(11) . . ?
C24 Mg3 Mg2 58.40(10) 1_655 . ?
C31 Mg3 Mg2 59.15(8) . . ?
O7 Mg2 O6 178.83(14) 1_655 . ?
O7 Mg2 O2 91.59(12) 1_655 . ?
O6 Mg2 O2 87.53(12) . . ?
O7 Mg2 O10 91.37(12) 1_655 . ?
O6 Mg2 O10 89.55(12) . . ?
O2 Mg2 O10 175.37(12) . . ?
O7 Mg2 O11 89.57(13) 1_655 . ?
O6 Mg2 O11 89.76(13) . . ?
O2 Mg2 O11 96.70(13) . . ?
O10 Mg2 O11 86.89(12) . . ?
O7 Mg2 O4 87.38(13) 1_655 5_656 ?
O6 Mg2 O4 93.30(13) . 5_656 ?
O2 Mg2 O4 83.36(12) . 5_656 ?
O10 Mg2 O4 93.22(12) . 5_656 ?
O11 Mg2 O4 176.94(14) . 5_656 ?
O7 Mg2 Mg3 50.14(10) 1_655 . ?
O6 Mg2 Mg3 128.71(10) . . ?
O2 Mg2 Mg3 63.16(8) . . ?
O10 Mg2 Mg3 121.43(9) . . ?
O11 Mg2 Mg3 56.40(8) . . ?
O4 Mg2 Mg3 121.21(9) 5_656 . ?
O7 Mg2 Mg1 132.97(11) 1_655 . ?
O6 Mg2 Mg1 48.16(9) . . ?
O2 Mg2 Mg1 111.51(9) . . ?
O10 Mg2 Mg1 63.90(8) . . ?
O11 Mg2 Mg1 125.30(9) . . ?
O4 Mg2 Mg1 57.28(9) 5_656 . ?
Mg3 Mg2 Mg1 174.60(4) . . ?
C1 O1 Zn3 129.6(3) . . ?
C1 O1 Mg3 129.6(3) . . ?
C1 O2 Mg2 137.0(3) . . ?
C12 O3 Zn1 122.6(3) . 5_656 ?
C12 O4 Mg2 143.6(3) . 5_656 ?
C13 O5 Zn1 109.9(3) . . ?
C13 O5 Mg1 109.9(3) . . ?
C13 O6 Mg2 164.9(3) . . ?
C13 O6 Mg1 74.0(2) . . ?
Mg2 O6 Mg1 98.30(11) . . ?
C24 O7 Mg2 153.8(3) . 1_455 ?
C24 O8 Zn3 111.7(3) . 1_455 ?
C25 O9 Zn1 129.6(3) . . ?
C25 O9 Mg1 129.6(3) . . ?
C25 O10 Mg2 137.6(3) . . ?
C31 O11 Mg2 155.3(3) . . ?
C31 O12 Zn3 119.6(3) . . ?
C31 O12 Mg3 119.6(3) . . ?
C37 N1 C41 116.5(5) . . ?
C37 N1 Mg1 124.2(4) . . ?
C41 N1 Mg1 119.3(4) . . ?
C37 N1 Zn1 124.2(4) . . ?
C41 N1 Zn1 119.3(4) . . ?
C42 N2 C46 115.2(5) . . ?
C42 N2 Mg3 123.0(4) . . ?
C46 N2 Mg3 121.6(4) . . ?
C42 N2 Zn3 123.0(4) . . ?
C46 N2 Zn3 121.6(4) . . ?
O2 C1 O1 124.8(4) . . ?
O2 C1 C2 120.8(4) . . ?
O1 C1 C2 114.4(3) . . ?
C3 C2 C11 119.4(4) . . ?
C3 C2 C1 115.0(4) . . ?
C11 C2 C1 125.6(4) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 C12 115.7(4) . . ?
C6 C5 C12 125.0(4) . . ?
C7 C6 C5 122.9(4) . . ?
C7 C6 C11 117.9(4) . . ?
C5 C6 C11 119.2(3) . . ?
C8 C7 C6 122.2(4) . . ?
C8 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 121.3(4) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C2 122.7(3) . . ?
C10 C11 C6 118.1(4) . . ?
C2 C11 C6 119.1(4) . . ?
O4 C12 O3 124.1(4) . . ?
O4 C12 C5 121.8(4) . . ?
O3 C12 C5 114.1(4) . . ?
O6 C13 O5 123.2(4) . . ?
O6 C13 C14 120.2(4) . . ?
O5 C13 C14 116.6(4) . . ?
O6 C13 Mg1 79.7(2) . . ?
O5 C13 Mg1 43.6(2) . . ?
C14 C13 Mg1 159.7(3) . . ?
C15 C14 C23 119.7(4) . . ?
C15 C14 C13 116.8(4) . . ?
C23 C14 C13 123.5(4) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 C24 117.0(4) . . ?
C18 C17 C24 123.1(4) . . ?
C23 C18 C19 118.6(4) . . ?
C23 C18 C17 118.6(4) . . ?
C19 C18 C17 122.8(4) . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C18 C23 C22 118.7(4) . . ?
C18 C23 C14 119.7(4) . . ?
C22 C23 C14 121.6(4) . . ?
O7 C24 O8 122.9(4) . . ?
O7 C24 C17 118.3(4) . . ?
O8 C24 C17 118.7(4) . . ?
O10 C25 O9 125.8(3) . . ?
O10 C25 C26 120.2(4) . . ?
O9 C25 C26 113.9(3) . . ?
C27 C26 C28 120.4(3) . . ?
C27 C26 C25 115.6(4) . . ?
C28 C26 C25 123.8(3) . . ?
C26 C27 C27 121.0(2) . 8_565 ?
C26 C27 H27A 119.5 . . ?
C27 C27 H27A 119.5 8_565 . ?
C29 C28 C26 123.4(3) . . ?
C29 C28 C28 118.1(2) . 8_565 ?
C26 C28 C28 118.5(2) . 8_565 ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
C29 C30 C30 120.2(2) . 8_565 ?
C29 C30 H30A 119.9 . . ?
C30 C30 H30A 119.9 8_565 . ?
O11 C31 O12 124.1(4) . . ?
O11 C31 C32 118.6(4) . . ?
O12 C31 C32 117.3(3) . . ?
O11 C31 Mg3 88.3(2) . . ?
O12 C31 Mg3 36.99(18) . . ?
C32 C31 Mg3 150.6(3) . . ?
C33 C32 C34 120.1(3) . . ?
C33 C32 C31 116.5(3) . . ?
C34 C32 C31 123.4(3) . . ?
C32 C33 C33 121.1(2) . 8_565 ?
C32 C33 H33A 119.5 . . ?
C33 C33 H33A 119.5 8_565 . ?
C35 C34 C34 118.0(2) . 8_565 ?
C35 C34 C32 123.0(3) . . ?
C34 C34 C32 118.8(2) 8_565 . ?
C36 C35 C34 121.9(4) . . ?
C36 C35 H35A 119.1 . . ?
C34 C35 H35A 119.1 . . ?
C35 C36 C36 120.1(2) . 8_565 ?
C35 C36 H36A 120.0 . . ?
C36 C36 H36A 120.0 8_565 . ?
N1 C37 C38 121.7(7) . . ?
N1 C37 H37A 119.1 . . ?
C38 C37 H37A 119.1 . . ?
C39 C38 C37 121.5(8) . . ?
C39 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
C40 C39 C38 116.3(7) . . ?
C40 C39 H39A 121.9 . . ?
C38 C39 H39A 121.9 . . ?
C39 C40 C41 122.2(8) . . ?
C39 C40 H40A 118.9 . . ?
C41 C40 H40A 118.9 . . ?
N1 C41 C40 121.8(8) . . ?
N1 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
N2 C42 C43 125.5(6) . . ?
N2 C42 H42A 117.2 . . ?
C43 C42 H42A 117.2 . . ?
C44 C43 C42 119.5(6) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 118.0(6) . . ?
C43 C44 H44A 121.0 . . ?
C45 C44 H44A 121.0 . . ?
C44 C45 C46 119.5(7) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
N2 C46 C45 122.2(7) . . ?
N2 C46 H46A 118.9 . . ?
C45 C46 H46A 118.9 . . ?
C47 N3 C51 120.0 . . ?
N3 C47 C48 120.0 . . ?
N3 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 N3 120.0 . . ?
C50 C51 H51A 120.0 . . ?
N3 C51 H51A 120.0 . . ?
C52 N4 C56 120.0 . . ?
N4 C52 C53 120.0 . . ?
N4 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C55 C56 N4 120.0 . . ?
C55 C56 H56A 120.0 . . ?
N4 C56 H56A 120.0 . . ?

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
O3 Zn1 O9 C25 71.5(4) 5_656 . . . ?
O5 Zn1 O9 C25 -69.7(4) . . . . ?
N1 Zn1 O9 C25 -178.3(4) . . . . ?
O3 Mg1 O9 C25 71.5(4) 5_656 . . . ?
O5 Mg1 O9 C25 -69.7(4) . . . . ?
N1 Mg1 O9 C25 -178.3(4) . . . . ?
C13 Mg1 O9 C25 -44.6(4) . . . . ?
O6 Mg1 O9 C25 -23.6(4) . . . . ?
C12 Mg1 O9 C25 51.4(4) 5_656 . . . ?
Mg2 Mg1 O9 C25 7.8(3) . . . . ?
Mg2 O2 C1 O1 -46.5(6) . . . . ?
Mg2 O2 C1 C2 132.0(4) . . . . ?
Zn3 O1 C1 O2 15.8(6) . . . . ?
Mg3 O1 C1 O2 15.8(6) . . . . ?
Zn3 O1 C1 C2 -162.7(3) . . . . ?
Mg3 O1 C1 C2 -162.7(3) . . . . ?
O2 C1 C2 C3 -150.9(5) . . . . ?
O1 C1 C2 C3 27.7(6) . . . . ?
O2 C1 C2 C11 28.3(6) . . . . ?
O1 C1 C2 C11 -153.1(4) . . . . ?
C11 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 C4 179.5(5) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C3 C4 C5 C12 -179.6(5) . . . . ?
C4 C5 C6 C7 179.1(5) . . . . ?
C12 C5 C6 C7 -2.5(7) . . . . ?
C4 C5 C6 C11 0.1(6) . . . . ?
C12 C5 C6 C11 178.5(4) . . . . ?
C5 C6 C7 C8 -177.6(5) . . . . ?
C11 C6 C7 C8 1.4(8) . . . . ?
C6 C7 C8 C9 -2.0(10) . . . . ?
C7 C8 C9 C10 0.2(11) . . . . ?
C8 C9 C10 C11 2.0(9) . . . . ?
C9 C10 C11 C2 176.3(5) . . . . ?
C9 C10 C11 C6 -2.5(7) . . . . ?
C3 C2 C11 C10 -180.0(5) . . . . ?
C1 C2 C11 C10 0.9(7) . . . . ?
C3 C2 C11 C6 -1.2(6) . . . . ?
C1 C2 C11 C6 179.7(4) . . . . ?
C7 C6 C11 C10 0.8(6) . . . . ?
C5 C6 C11 C10 179.9(4) . . . . ?
C7 C6 C11 C2 -178.0(4) . . . . ?
C5 C6 C11 C2 1.0(6) . . . . ?
Mg2 O4 C12 O3 55.7(7) 5_656 . . . ?
Mg2 O4 C12 C5 -123.0(5) 5_656 . . . ?
Zn1 O3 C12 O4 -12.8(6) 5_656 . . . ?
Zn1 O3 C12 C5 165.9(3) 5_656 . . . ?
C4 C5 C12 O4 154.2(5) . . . . ?
C6 C5 C12 O4 -24.2(7) . . . . ?
C4 C5 C12 O3 -24.6(6) . . . . ?
C6 C5 C12 O3 157.0(4) . . . . ?
Mg2 O6 C13 O5 64.5(13) . . . . ?
Mg1 O6 C13 O5 3.4(4) . . . . ?
Mg2 O6 C13 C14 -114.9(11) . . . . ?
Mg1 O6 C13 C14 -175.9(4) . . . . ?
Mg2 O6 C13 Mg1 61.1(12) . . . . ?
Zn1 O5 C13 O6 -4.9(5) . . . . ?
Mg1 O5 C13 O6 -4.9(5) . . . . ?
Zn1 O5 C13 C14 174.5(3) . . . . ?
Mg1 O5 C13 C14 174.5(3) . . . . ?
O6 C13 C14 C15 132.9(4) . . . . ?
O5 C13 C14 C15 -46.4(6) . . . . ?
Mg1 C13 C14 C15 -35.4(10) . . . . ?
O6 C13 C14 C23 -44.1(6) . . . . ?
O5 C13 C14 C23 136.5(4) . . . . ?
Mg1 C13 C14 C23 147.6(7) . . . . ?
C23 C14 C15 C16 1.2(7) . . . . ?
C13 C14 C15 C16 -176.0(4) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C18 -1.7(7) . . . . ?
C15 C16 C17 C24 179.5(4) . . . . ?
C16 C17 C18 C23 0.9(6) . . . . ?
C24 C17 C18 C23 179.7(4) . . . . ?
C16 C17 C18 C19 -177.5(4) . . . . ?
C24 C17 C18 C19 1.3(6) . . . . ?
C23 C18 C19 C20 0.2(7) . . . . ?
C17 C18 C19 C20 178.6(5) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C20 C21 C22 C23 1.1(8) . . . . ?
C19 C18 C23 C22 0.6(6) . . . . ?
C17 C18 C23 C22 -177.9(4) . . . . ?
C19 C18 C23 C14 179.4(4) . . . . ?
C17 C18 C23 C14 0.9(6) . . . . ?
C21 C22 C23 C18 -1.2(7) . . . . ?
C21 C22 C23 C14 180.0(4) . . . . ?
C15 C14 C23 C18 -1.9(6) . . . . ?
C13 C14 C23 C18 175.1(4) . . . . ?
C15 C14 C23 C22 176.9(4) . . . . ?
C13 C14 C23 C22 -6.2(6) . . . . ?
Mg2 O7 C24 O8 -72.6(9) 1_455 . . . ?
Mg2 O7 C24 C17 110.5(7) 1_455 . . . ?
Zn3 O8 C24 O7 5.9(5) 1_455 . . . ?
Zn3 O8 C24 C17 -177.2(3) 1_455 . . . ?
C16 C17 C24 O7 37.8(6) . . . . ?
C18 C17 C24 O7 -141.0(4) . . . . ?
C16 C17 C24 O8 -139.2(4) . . . . ?
C18 C17 C24 O8 41.9(6) . . . . ?
Mg2 O10 C25 O9 42.9(6) . . . . ?
Mg2 O10 C25 C26 -134.0(3) . . . . ?
Zn1 O9 C25 O10 -27.6(6) . . . . ?
Mg1 O9 C25 O10 -27.6(6) . . . . ?
Zn1 O9 C25 C26 149.5(3) . . . . ?
Mg1 O9 C25 C26 149.5(3) . . . . ?
O10 C25 C26 C27 140.5(4) . . . . ?
O9 C25 C26 C27 -36.7(5) . . . . ?
O10 C25 C26 C28 -35.7(6) . . . . ?
O9 C25 C26 C28 147.0(4) . . . . ?
C28 C26 C27 C27 3.3(5) . . . 8_565 ?
C25 C26 C27 C27 -173.1(2) . . . 8_565 ?
C27 C26 C28 C29 175.5(4) . . . . ?
C25 C26 C28 C29 -8.4(6) . . . . ?
C27 C26 C28 C28 -3.3(5) . . . 8_565 ?
C25 C26 C28 C28 172.8(3) . . . 8_565 ?
C26 C28 C29 C30 -178.5(4) . . . . ?
C28 C28 C29 C30 0.2(5) 8_565 . . . ?
C28 C29 C30 C30 -0.2(5) . . . 8_565 ?
Mg2 O11 C31 O12 25.2(10) . . . . ?
Mg2 O11 C31 C32 -152.6(5) . . . . ?
Mg2 O11 C31 Mg3 15.1(7) . . . . ?
Zn3 O12 C31 O11 -16.9(6) . . . . ?
Mg3 O12 C31 O11 -16.9(6) . . . . ?
Zn3 O12 C31 C32 161.0(3) . . . . ?
Mg3 O12 C31 C32 161.0(3) . . . . ?
O11 C31 C32 C33 36.8(6) . . . . ?
O12 C31 C32 C33 -141.2(4) . . . . ?
Mg3 C31 C32 C33 -117.6(5) . . . . ?
O11 C31 C32 C34 -145.3(4) . . . . ?
O12 C31 C32 C34 36.7(6) . . . . ?
Mg3 C31 C32 C34 60.3(7) . . . . ?
C34 C32 C33 C33 -3.1(5) . . . 8_565 ?
C31 C32 C33 C33 174.8(2) . . . 8_565 ?
C33 C32 C34 C35 -171.7(4) . . . . ?
C31 C32 C34 C35 10.5(6) . . . . ?
C33 C32 C34 C34 3.1(5) . . . 8_565 ?
C31 C32 C34 C34 -174.8(3) . . . 8_565 ?
C34 C34 C35 C36 -1.3(5) 8_565 . . . ?
C32 C34 C35 C36 173.5(4) . . . . ?
C34 C35 C36 C36 1.3(6) . . . 8_565 ?
C41 N1 C37 C38 -0.5(12) . . . . ?
Mg1 N1 C37 C38 179.5(7) . . . . ?
Zn1 N1 C37 C38 179.5(7) . . . . ?
N1 C37 C38 C39 -0.4(15) . . . . ?
C37 C38 C39 C40 2.4(15) . . . . ?
C38 C39 C40 C41 -3.3(15) . . . . ?
C37 N1 C41 C40 -0.4(12) . . . . ?
Mg1 N1 C41 C40 179.6(7) . . . . ?
Zn1 N1 C41 C40 179.6(7) . . . . ?
C39 C40 C41 N1 2.5(16) . . . . ?
C46 N2 C42 C43 -2.0(11) . . . . ?
Mg3 N2 C42 C43 -177.2(6) . . . . ?
Zn3 N2 C42 C43 -177.2(6) . . . . ?
N2 C42 C43 C44 0.2(12) . . . . ?
C42 C43 C44 C45 2.3(12) . . . . ?
C43 C44 C45 C46 -3.0(13) . . . . ?
C42 N2 C46 C45 1.2(12) . . . . ?
Mg3 N2 C46 C45 176.5(7) . . . . ?
Zn3 N2 C46 C45 176.5(7) . . . . ?
C44 C45 C46 N2 1.2(15) . . . . ?
C51 N3 C47 C48 0.0 . . . . ?
N3 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 N3 0.0 . . . . ?
C47 N3 C51 C50 0.0 . . . . ?
C56 N4 C52 C53 0.0 . . . . ?
N4 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 N4 0.0 . . . . ?
C52 N4 C56 C55 0.0 . . . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.071

