# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_hy43m
_database_code_depnum_ccdc_archive 'CCDC 1823207'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H56 Mg2 N8 O4'
_chemical_formula_sum            'C46 H56 Mg2 N8 O4'
_chemical_formula_weight         833.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   9.2905(4)
_cell_length_b                   11.3860(5)
_cell_length_c                   11.8181(5)
_cell_angle_alpha                87.612(2)
_cell_angle_beta                 78.857(2)
_cell_angle_gamma                67.979(2)
_cell_volume                     1136.44(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    987
_cell_measurement_theta_min      2.409
_cell_measurement_theta_max      26.170

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6014
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.757
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3988
_reflns_number_gt                2222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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+2.1000P] 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         3988
_refine_ls_number_parameters     280
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.265
_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
Mg1 Mg 0.01328(17) 0.94438(13) 0.38548(12) 0.0495(4) Uani 1 1 d . . . . .
O1 O 0.0904(3) 1.0441(3) 0.2652(2) 0.0547(8) Uani 1 1 d . . . . .
O2 O 0.1548(3) 0.9490(3) 0.4904(2) 0.0521(7) Uani 1 1 d . . . . .
N1 N 0.0331(4) 1.2058(3) 0.1352(3) 0.0601(10) Uani 1 1 d . . . . .
N2 N -0.0674(5) 1.2531(4) 0.0560(3) 0.0706(11) Uani 1 1 d . . . . .
N3 N -0.1211(4) 0.9167(4) 0.2664(3) 0.0594(10) Uani 1 1 d . . . . .
N4 N 0.0278(4) 0.7459(3) 0.4201(3) 0.0579(9) Uani 1 1 d . . . . .
C1 C -0.1490(5) 1.1797(5) 0.0623(4) 0.0619(12) Uani 1 1 d . . . . .
C2 C -0.1101(5) 1.0849(4) 0.1454(3) 0.0513(11) Uani 1 1 d . . . . .
C3 C 0.0100(5) 1.1039(4) 0.1907(3) 0.0522(11) Uani 1 1 d . . . . .
C4 C 0.1397(6) 1.2645(4) 0.1448(4) 0.0599(12) Uani 1 1 d . . . . .
C5 C 0.2623(6) 1.2114(5) 0.2020(4) 0.0722(14) Uani 1 1 d . . . . .
H5A H 0.2776 1.1337 0.2362 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3641(7) 1.2728(6) 0.2094(5) 0.0892(17) Uani 1 1 d . . . . .
H6A H 0.4458 1.2370 0.2500 0.107 Uiso 1 1 calc R U . . .
C7 C 0.3448(8) 1.3856(6) 0.1572(6) 0.0943(19) Uani 1 1 d . . . . .
H7A H 0.4133 1.4267 0.1617 0.113 Uiso 1 1 calc R U . . .
C8 C 0.2258(10) 1.4366(6) 0.0994(6) 0.107(2) Uani 1 1 d . . . . .
H8A H 0.2133 1.5129 0.0632 0.128 Uiso 1 1 calc R U . . .
C9 C 0.1223(8) 1.3786(5) 0.0927(5) 0.0916(18) Uani 1 1 d . . . . .
H9A H 0.0401 1.4161 0.0528 0.110 Uiso 1 1 calc R U . . .
C10 C -0.2638(6) 1.2205(5) -0.0221(4) 0.0915(18) Uani 1 1 d . . . . .
H10A H -0.3222 1.1658 -0.0162 0.137 Uiso 1 1 calc DR U . . .
H10B H -0.3359 1.3063 -0.0036 0.137 Uiso 1 1 calc R U . . .
H10C H -0.2053 1.2150 -0.0994 0.137 Uiso 1 1 calc R U . . .
C11 C -0.1647(5) 0.9831(4) 0.1784(4) 0.0544(11) Uani 1 1 d . . . . .
C12 C -0.2660(6) 0.9430(5) 0.1123(4) 0.0851(17) Uani 1 1 d . . . . .
H12A H -0.2909 0.9985 0.0495 0.128 Uiso 1 1 calc DR U . . .
H12B H -0.2085 0.8575 0.0826 0.128 Uiso 1 1 calc R U . . .
H12C H -0.3620 0.9478 0.1633 0.128 Uiso 1 1 calc R U . . .
C13 C -0.1693(6) 0.8079(5) 0.2931(4) 0.0789(15) Uani 1 1 d . . . . .
H13A H -0.1135 0.7416 0.2338 0.095 Uiso 1 1 calc R U . . .
H13B H -0.2819 0.8337 0.2955 0.095 Uiso 1 1 calc R U . . .
C14 C -0.1302(6) 0.7581(5) 0.4105(5) 0.0789(15) Uani 1 1 d . . . . .
H14A H -0.2063 0.8157 0.4713 0.095 Uiso 1 1 calc R U . . .
H14B H -0.1394 0.6761 0.4210 0.095 Uiso 1 1 calc R U . . .
C15 C 0.0524(6) 0.7088(5) 0.5380(4) 0.0820(16) Uani 1 1 d . . . . .
H15A H 0.1571 0.7006 0.5449 0.123 Uiso 1 1 calc R U . . .
H15B H -0.0240 0.7725 0.5925 0.123 Uiso 1 1 calc R U . . .
H15C H 0.0403 0.6292 0.5533 0.123 Uiso 1 1 calc R U . . .
C16 C 0.1479(7) 0.6489(5) 0.3385(5) 0.0968(19) Uani 1 1 d . . . . .
H16A H 0.2513 0.6428 0.3467 0.145 Uiso 1 1 calc R U . . .
H16B H 0.1378 0.5687 0.3541 0.145 Uiso 1 1 calc R U . . .
H16C H 0.1334 0.6717 0.2612 0.145 Uiso 1 1 calc R U . . .
C17 C 0.314(3) 0.9357(18) 0.4599(16) 0.056(4) Uani 0.5 1 d . . P A 1
H17A H 0.3508 0.9492 0.5277 0.067 Uiso 0.5 1 calc R U P A 1
H17B H 0.3238 0.9987 0.4044 0.067 Uiso 0.5 1 calc R U P A 1
C17' C 0.318(3) 0.893(2) 0.4988(18) 0.089(6) Uani 0.5 1 d . . P A 2
H17C H 0.3260 0.8527 0.5724 0.107 Uiso 0.5 1 calc R U P A 2
H17D H 0.3589 0.9602 0.4979 0.107 Uiso 0.5 1 calc R U P A 2
C18 C 0.4172(5) 0.7993(5) 0.4060(5) 0.0668(13) Uani 1 1 d . . . . .
C19 C 0.4995(7) 0.6899(7) 0.4539(6) 0.0973(19) Uani 1 1 d . . . . .
H19A H 0.4899 0.6861 0.5336 0.117 Uiso 1 1 calc R U . . .
C20 C 0.5971(8) 0.5846(7) 0.3849(9) 0.120(3) Uani 1 1 d . . . . .
H20A H 0.6523 0.5100 0.4183 0.143 Uiso 1 1 calc R U . . .
C21 C 0.6127(8) 0.5897(7) 0.2675(8) 0.115(3) Uani 1 1 d . . . . .
H21A H 0.6796 0.5189 0.2211 0.138 Uiso 1 1 calc R U . . .
C22 C 0.5313(7) 0.6972(7) 0.2192(6) 0.0954(19) Uani 1 1 d . . . . .
H22A H 0.5410 0.7008 0.1394 0.114 Uiso 1 1 calc R U . . .
C23 C 0.4342(6) 0.8010(5) 0.2879(5) 0.0734(14) Uani 1 1 d . . . . .
H23A H 0.3781 0.8748 0.2538 0.088 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
Mg1 O1 1.975(3) . ?
Mg1 O2 1.976(3) 2_576 ?
Mg1 O2 1.989(3) . ?
Mg1 N3 2.157(4) . ?
Mg1 N4 2.238(4) . ?
Mg1 Mg1 2.964(3) 2_576 ?
O1 C3 1.273(5) . ?
O2 C17 1.40(2) . ?
O2 C17' 1.43(2) . ?
O2 Mg1 1.976(3) 2_576 ?
N1 C3 1.374(5) . ?
N1 N2 1.398(5) . ?
N1 C4 1.410(5) . ?
N2 C1 1.314(6) . ?
N3 C11 1.298(5) . ?
N3 C13 1.471(5) . ?
N4 C14 1.448(5) . ?
N4 C16 1.464(6) . ?
N4 C15 1.474(5) . ?
C1 C2 1.419(6) . ?
C1 C10 1.533(6) . ?
C2 C3 1.414(5) . ?
C2 C11 1.443(6) . ?
C4 C5 1.366(6) . ?
C4 C9 1.381(6) . ?
C5 C6 1.386(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.366(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.343(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.370(8) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.529(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.534(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.57(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17' C18 1.47(3) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18 C19 1.361(7) . ?
C18 C23 1.373(7) . ?
C19 C20 1.380(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.368(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.346(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.367(7) . ?
C22 H22A 0.9300 . ?
C23 H23A 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
O1 Mg1 O2 113.13(13) . 2_576 ?
O1 Mg1 O2 94.69(12) . . ?
O2 Mg1 O2 83.27(12) 2_576 . ?
O1 Mg1 N3 86.87(13) . . ?
O2 Mg1 N3 102.20(14) 2_576 . ?
O2 Mg1 N3 173.22(16) . . ?
O1 Mg1 N4 140.82(15) . . ?
O2 Mg1 N4 105.38(13) 2_576 . ?
O2 Mg1 N4 96.76(13) . . ?
N3 Mg1 N4 78.03(14) . . ?
O1 Mg1 Mg1 108.47(11) . 2_576 ?
O2 Mg1 Mg1 41.80(8) 2_576 2_576 ?
O2 Mg1 Mg1 41.47(9) . 2_576 ?
N3 Mg1 Mg1 143.84(13) . 2_576 ?
N4 Mg1 Mg1 104.82(11) . 2_576 ?
C3 O1 Mg1 122.7(3) . . ?
C17 O2 Mg1 129.4(9) . 2_576 ?
C17' O2 Mg1 123.6(10) . 2_576 ?
C17 O2 Mg1 127.4(8) . . ?
C17' O2 Mg1 139.3(11) . . ?
Mg1 O2 Mg1 96.73(12) 2_576 . ?
C3 N1 N2 111.2(4) . . ?
C3 N1 C4 130.7(4) . . ?
N2 N1 C4 118.1(4) . . ?
C1 N2 N1 105.3(4) . . ?
C11 N3 C13 117.9(4) . . ?
C11 N3 Mg1 128.8(3) . . ?
C13 N3 Mg1 113.2(3) . . ?
C14 N4 C16 111.2(4) . . ?
C14 N4 C15 109.1(4) . . ?
C16 N4 C15 108.4(4) . . ?
C14 N4 Mg1 100.4(3) . . ?
C16 N4 Mg1 115.0(3) . . ?
C15 N4 Mg1 112.4(3) . . ?
N2 C1 C2 112.7(4) . . ?
N2 C1 C10 110.8(4) . . ?
C2 C1 C10 136.6(5) . . ?
C3 C2 C1 104.6(4) . . ?
C3 C2 C11 123.5(4) . . ?
C1 C2 C11 131.8(4) . . ?
O1 C3 N1 122.3(4) . . ?
O1 C3 C2 131.5(4) . . ?
N1 C3 C2 106.2(4) . . ?
C5 C4 C9 118.4(5) . . ?
C5 C4 N1 122.5(4) . . ?
C9 C4 N1 119.1(5) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C9 121.4(6) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C8 C9 C4 120.2(6) . . ?
C8 C9 H9A 119.9 . . ?
C4 C9 H9A 119.9 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C2 119.1(4) . . ?
N3 C11 C12 116.8(4) . . ?
C2 C11 C12 124.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 108.8(4) . . ?
N3 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C13 111.9(4) . . ?
N4 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 109.9(12) . . ?
O2 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
O2 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O2 C17' C18 114.2(16) . . ?
O2 C17' H17C 108.7 . . ?
C18 C17' H17C 108.7 . . ?
O2 C17' H17D 108.7 . . ?
C18 C17' H17D 108.7 . . ?
H17C C17' H17D 107.6 . . ?
C19 C18 C23 118.0(5) . . ?
C19 C18 C17' 108.9(8) . . ?
C23 C18 C17' 133.0(8) . . ?
C19 C18 C17 131.7(8) . . ?
C23 C18 C17 110.0(7) . . ?
C18 C19 C20 120.4(6) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C21 C20 C19 120.2(7) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 119.9(7) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 119.7(6) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C22 C23 C18 121.8(5) . . ?
C22 C23 H23A 119.1 . . ?
C18 C23 H23A 119.1 . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_hy180
_database_code_depnum_ccdc_archive 'CCDC 1823211'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 N8 O2 Zn'
_chemical_formula_sum            'C32 H42 N8 O2 Zn'
_chemical_formula_weight         636.10

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   21.373(4)
_cell_length_b                   9.3047(19)
_cell_length_c                   15.635(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3109.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    1909
_cell_measurement_theta_min      3.8080
_cell_measurement_theta_max      25.0740

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.833
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            7310
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.404
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.045
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2751
_reflns_number_gt                2023
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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+3.9000P] 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         2751
_refine_ls_number_parameters     237
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.7500 0.2500 0.17162(3) 0.02450(16) Uani 1 2 d S T P A .
O1 O 0.69476(12) 0.3370(2) 0.26319(17) 0.0511(8) Uani 1 1 d . . . . .
N1 N 0.60404(11) 0.3493(3) 0.34284(16) 0.0260(6) Uani 1 1 d . . . . .
N2 N 0.55060(11) 0.2684(3) 0.35857(17) 0.0309(7) Uani 1 1 d . . . . .
N3 N 0.69077(13) 0.0714(3) 0.16257(17) 0.0294(6) Uani 1 1 d . . . . .
N4 N 0.80417(14) 0.1086(4) 0.0692(3) 0.0590(11) Uani 1 1 d . . . . .
C1 C 0.55719(14) 0.1518(4) 0.3119(2) 0.0318(8) Uani 1 1 d . . . . .
C2 C 0.61419(14) 0.1508(3) 0.26399(19) 0.0247(7) Uani 1 1 d . . . . .
C3 C 0.64343(15) 0.2813(3) 0.2858(2) 0.0289(8) Uani 1 1 d . . . . .
C4 C 0.60661(15) 0.4915(3) 0.3747(2) 0.0289(8) Uani 1 1 d . . . . .
C5 C 0.65765(15) 0.5810(4) 0.3607(2) 0.0329(8) Uani 1 1 d . . . . .
H5A H 0.6927 0.5468 0.3320 0.039 Uiso 1 1 calc R U . . .
C6 C 0.65583(17) 0.7217(4) 0.3898(2) 0.0409(9) Uani 1 1 d . . . . .
H6A H 0.6899 0.7817 0.3803 0.049 Uiso 1 1 calc R U . . .
C7 C 0.60424(17) 0.7738(4) 0.4326(2) 0.0463(10) Uani 1 1 d . . . . .
H7A H 0.6033 0.8687 0.4512 0.056 Uiso 1 1 calc R U . . .
C8 C 0.55441(17) 0.6851(4) 0.4476(3) 0.0494(11) Uani 1 1 d . . . . .
H8A H 0.5198 0.7196 0.4772 0.059 Uiso 1 1 calc R U . . .
C9 C 0.55517(16) 0.5444(4) 0.4190(2) 0.0396(9) Uani 1 1 d . . . . .
H9A H 0.5211 0.4849 0.4294 0.048 Uiso 1 1 calc R U . . .
C10 C 0.50383(18) 0.0464(5) 0.3172(3) 0.0499(11) Uani 1 1 d . . . . .
H10A H 0.4729(19) 0.084(4) 0.354(3) 0.075 Uiso 1 1 d . U . . .
H10B H 0.5162(19) -0.049(5) 0.336(3) 0.075 Uiso 1 1 d . U . . .
H10C H 0.4846(19) 0.042(4) 0.263(3) 0.075 Uiso 1 1 d . U . . .
C11 C 0.63871(15) 0.0468(3) 0.2042(2) 0.0275(7) Uani 1 1 d . . . . .
C12 C 0.60354(16) -0.0922(4) 0.1911(2) 0.0417(10) Uani 1 1 d . . . . .
H12A H 0.5667 -0.0925 0.2262 0.063 Uiso 1 1 calc R U . . .
H12B H 0.5917 -0.1008 0.1321 0.063 Uiso 1 1 calc R U . . .
H12C H 0.6299 -0.1716 0.2066 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7133(2) -0.0393(4) 0.1024(3) 0.0460(11) Uani 1 1 d D . . . .
H13A H 0.6802(13) -0.102(3) 0.0871(15) 0.055 Uiso 1 1 d D U . . .
H13B H 0.7204(16) -0.131(4) 0.133(2) 0.055 Uiso 1 1 d . U . . .
C14 C 0.7906(3) -0.0194(7) 0.0929(4) 0.0289(16) Uani 0.5 1 d . . P A 1
H14A H 0.8104 -0.0394 0.1474 0.035 Uiso 0.5 1 calc R U P A 1
H14B H 0.8065 -0.0875 0.0513 0.035 Uiso 0.5 1 calc R U P A 1
C15 C 0.8701(3) 0.1569(10) 0.0554(6) 0.043(2) Uani 0.6 1 d . . P A 1
H15A H 0.8703 0.2558 0.0379 0.064 Uiso 0.6 1 calc R U P A 1
H15B H 0.8933 0.1469 0.1076 0.064 Uiso 0.6 1 calc R U P A 1
H15C H 0.8892 0.0990 0.0117 0.064 Uiso 0.6 1 calc R U P A 1
C16 C 0.7867(3) 0.1181(7) -0.0384(4) 0.0344(17) Uani 0.5 1 d . . P A 1
H16A H 0.7962 0.2126 -0.0593 0.052 Uiso 0.5 1 calc R U P A 1
H16B H 0.8112 0.0485 -0.0690 0.052 Uiso 0.5 1 calc R U P A 1
H16C H 0.7430 0.0984 -0.0468 0.052 Uiso 0.5 1 calc R U P A 1
C14' C 0.7542(3) 0.0243(7) 0.0384(4) 0.0337(16) Uani 0.5 1 d . . P A 2
H14C H 0.7715 -0.0526 0.0039 0.040 Uiso 0.5 1 calc R U P A 2
H14D H 0.7289 0.0837 0.0010 0.040 Uiso 0.5 1 calc DR U P A 2
C15' C 0.8430(5) 0.1735(14) 0.0265(9) 0.038(3) Uani 0.4 1 d . . P A 2
H15D H 0.8717 0.2221 0.0638 0.057 Uiso 0.4 1 calc R U P A 2
H15E H 0.8656 0.1067 -0.0087 0.057 Uiso 0.4 1 calc R U P A 2
H15F H 0.8223 0.2427 -0.0092 0.057 Uiso 0.4 1 calc R U P A 2
C16' C 0.8414(3) -0.0099(7) 0.1331(4) 0.0383(18) Uani 0.5 1 d . . P A 2
H16D H 0.8112 -0.0612 0.1668 0.057 Uiso 0.5 1 calc R U P A 2
H16E H 0.8646 -0.0766 0.0986 0.057 Uiso 0.5 1 calc R U P A 2
H16F H 0.8695 0.0408 0.1703 0.057 Uiso 0.5 1 calc R U P A 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 O1 2.025(2) 2_655 ?
Zn1 O1 2.025(2) . ?
Zn1 N3 2.094(3) . ?
Zn1 N3 2.094(3) 2_655 ?
Zn1 N4 2.374(3) 2_655 ?
Zn1 N4 2.374(3) . ?
O1 C3 1.264(4) . ?
N1 C3 1.380(4) . ?
N1 N2 1.390(3) . ?
N1 C4 1.415(4) . ?
N2 C1 1.315(4) . ?
N3 C11 1.309(4) . ?
N3 C13 1.476(4) . ?
N4 C15' 1.225(14) . ?
N4 C14 1.280(7) . ?
N4 C14' 1.410(7) . ?
N4 C15 1.496(8) . ?
N4 C16' 1.687(7) . ?
N4 C16 1.725(7) . ?
C1 C2 1.430(4) . ?
C1 C10 1.506(5) . ?
C2 C3 1.408(4) . ?
C2 C11 1.444(4) . ?
C4 C9 1.389(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.387(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.378(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.368(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.384(5) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.94(4) . ?
C10 H10B 0.98(4) . ?
C10 H10C 0.94(4) . ?
C11 C12 1.509(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14' 1.454(7) . ?
C13 C14 1.668(7) . ?
C13 H13A 0.950(17) . ?
C13 H13B 0.99(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 89.99(17) 2_655 . ?
O1 Zn1 N3 94.76(10) 2_655 . ?
O1 Zn1 N3 90.72(10) . . ?
O1 Zn1 N3 90.72(10) 2_655 2_655 ?
O1 Zn1 N3 94.77(10) . 2_655 ?
N3 Zn1 N3 172.25(14) . 2_655 ?
O1 Zn1 N4 169.42(11) 2_655 2_655 ?
O1 Zn1 N4 88.34(13) . 2_655 ?
N3 Zn1 N4 95.70(11) . 2_655 ?
N3 Zn1 N4 79.02(11) 2_655 2_655 ?
O1 Zn1 N4 88.34(13) 2_655 . ?
O1 Zn1 N4 169.42(11) . . ?
N3 Zn1 N4 79.02(11) . . ?
N3 Zn1 N4 95.70(11) 2_655 . ?
N4 Zn1 N4 95.2(2) 2_655 . ?
C3 O1 Zn1 122.7(2) . . ?
C3 N1 N2 111.6(2) . . ?
C3 N1 C4 129.2(3) . . ?
N2 N1 C4 118.4(3) . . ?
C1 N2 N1 105.1(2) . . ?
C11 N3 C13 118.2(3) . . ?
C11 N3 Zn1 128.3(2) . . ?
C13 N3 Zn1 113.5(2) . . ?
C15' N4 C14' 127.0(8) . . ?
C14 N4 C15 122.4(5) . . ?
C15' N4 C16' 109.0(6) . . ?
C14' N4 C16' 101.3(5) . . ?
C14 N4 C16 106.3(4) . . ?
C15 N4 C16 92.7(5) . . ?
C15' N4 Zn1 115.2(6) . . ?
C14 N4 Zn1 102.1(4) . . ?
C14' N4 Zn1 99.7(3) . . ?
C15 N4 Zn1 113.0(4) . . ?
C16' N4 Zn1 101.1(3) . . ?
C16 N4 Zn1 121.6(3) . . ?
N2 C1 C2 112.8(3) . . ?
N2 C1 C10 115.2(3) . . ?
C2 C1 C10 132.0(3) . . ?
C3 C2 C1 104.2(3) . . ?
C3 C2 C11 125.0(3) . . ?
C1 C2 C11 130.7(3) . . ?
O1 C3 N1 121.5(3) . . ?
O1 C3 C2 132.2(3) . . ?
N1 C3 C2 106.3(3) . . ?
C9 C4 C5 119.2(3) . . ?
C9 C4 N1 118.4(3) . . ?
C5 C4 N1 122.3(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C8 C9 C4 120.4(3) . . ?
C8 C9 H9A 119.8 . . ?
C4 C9 H9A 119.8 . . ?
C1 C10 H10A 109(3) . . ?
C1 C10 H10B 114(2) . . ?
H10A C10 H10B 110(4) . . ?
C1 C10 H10C 108(3) . . ?
H10A C10 H10C 105(3) . . ?
H10B C10 H10C 111(4) . . ?
N3 C11 C2 120.8(3) . . ?
N3 C11 C12 120.4(3) . . ?
C2 C11 C12 118.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14' C13 N3 110.5(3) . . ?
N3 C13 C14 107.6(4) . . ?
C14' C13 H13A 121.8(15) . . ?
N3 C13 H13A 110(2) . . ?
C14 C13 H13A 142(2) . . ?
C14' C13 H13B 126(2) . . ?
N3 C13 H13B 110(2) . . ?
C14 C13 H13B 89(2) . . ?
H13A C13 H13B 73(2) . . ?
N4 C14 C13 110.7(5) . . ?
N4 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C14' C13 116.5(5) . . ?
N4 C14' H14C 108.2 . . ?
C13 C14' H14C 108.2 . . ?
N4 C14' H14D 108.2 . . ?
C13 C14' H14D 108.2 . . ?
H14C C14' H14D 107.3 . . ?
N4 C15' H15D 109.5 . . ?
N4 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
N4 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
N4 C16' H16D 109.5 . . ?
N4 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
N4 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_hy47m
_database_code_depnum_ccdc_archive 'CCDC 1823208'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H64 Mg2 N8 O4'
_chemical_formula_sum            'C50 H64 Mg2 N8 O4'
_chemical_formula_weight         889.71

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.9373(4)
_cell_length_b                   18.0926(6)
_cell_length_c                   11.3573(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.666(2)
_cell_angle_gamma                90
_cell_volume                     2418.09(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3048
_cell_measurement_theta_min      2.840
_cell_measurement_theta_max      27.817

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12440
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.730
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4257
_reflns_number_gt                3015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0500P)²+1.6000P] 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         4257
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Mg1 Mg 0.06909(6) 0.00663(4) 0.12111(7) 0.0351(2) Uani 1 1 d . . . . .
O1 O 0.17322(13) 0.09297(9) 0.13544(14) 0.0397(4) Uani 1 1 d . . . . .
O2 O -0.06039(13) 0.05801(8) 0.01981(14) 0.0377(4) Uani 1 1 d . . . . .
N1 N 0.35013(17) 0.12804(11) 0.09368(18) 0.0423(5) Uani 1 1 d . . . . .
N2 N 0.45963(17) 0.09945(12) 0.1038(2) 0.0493(6) Uani 1 1 d . . . . .
N3 N 0.19979(18) -0.04782(12) 0.24995(18) 0.0464(5) Uani 1 1 d . . . . .
N4 N -0.03608(17) -0.05074(11) 0.23876(17) 0.0424(5) Uani 1 1 d . . . . .
C1 C 0.4580(2) 0.03666(14) 0.1623(2) 0.0449(6) Uani 1 1 d . . . . .
C2 C 0.3480(2) 0.02100(13) 0.1908(2) 0.0376(5) Uani 1 1 d . . . . .
C3 C 0.2793(2) 0.08044(12) 0.1406(2) 0.0359(5) Uani 1 1 d . . . . .
C4 C 0.3256(2) 0.19624(13) 0.0347(2) 0.0414(6) Uani 1 1 d . . . . .
C5 C 0.2427(2) 0.24214(15) 0.0633(3) 0.0570(7) Uani 1 1 d . . . . .
H5A H 0.2006 0.2283 0.1216 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2219(3) 0.30913(17) 0.0049(3) 0.0693(9) Uani 1 1 d . . . . .
H6A H 0.1655 0.3400 0.0244 0.083 Uiso 1 1 calc R U . . .
C7 C 0.2829(3) 0.33076(18) -0.0808(3) 0.0701(9) Uani 1 1 d . . . . .
H7A H 0.2682 0.3759 -0.1194 0.084 Uiso 1 1 calc R U . . .
C8 C 0.3651(3) 0.28531(18) -0.1089(3) 0.0676(9) Uani 1 1 d . . . . .
H8A H 0.4068 0.2997 -0.1672 0.081 Uiso 1 1 calc R U . . .
C9 C 0.3879(3) 0.21796(16) -0.0521(2) 0.0567(7) Uani 1 1 d . . . . .
H9A H 0.4445 0.1875 -0.0720 0.068 Uiso 1 1 calc R U . . .
C10 C 0.5659(2) -0.00766(17) 0.1800(3) 0.0617(8) Uani 1 1 d . . . . .
H10A H 0.5556 -0.0520 0.2232 0.093 Uiso 1 1 calc R U . . .
H10B H 0.5849 -0.0203 0.1036 0.093 Uiso 1 1 calc R U . . .
H10C H 0.6263 0.0210 0.2244 0.093 Uiso 1 1 calc R U . . .
C11 C 0.3084(2) -0.03656(13) 0.2615(2) 0.0400(6) Uani 1 1 d . . . . .
C12 C 0.3992(2) -0.07686(15) 0.3495(2) 0.0530(7) Uani 1 1 d . . . . .
H12A H 0.4711 -0.0525 0.3423 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3857(3) -0.0670(2) 0.4804(3) 0.0780(10) Uani 1 1 d . . . . .
H13A H 0.3766 -0.0154 0.4966 0.117 Uiso 1 1 calc R U . . .
H13B H 0.3201 -0.0937 0.4952 0.117 Uiso 1 1 calc R U . . .
H13C H 0.4521 -0.0855 0.5313 0.117 Uiso 1 1 calc R U . . .
C14 C 0.4143(3) -0.15741(17) 0.3155(4) 0.0884(11) Uani 1 1 d . . . . .
H14A H 0.4720 -0.1799 0.3734 0.133 Uiso 1 1 calc R U . . .
H14B H 0.3439 -0.1834 0.3134 0.133 Uiso 1 1 calc R U . . .
H14C H 0.4366 -0.1596 0.2382 0.133 Uiso 1 1 calc R U . . .
C15 C 0.1515(2) -0.09982(19) 0.3277(3) 0.0703(9) Uani 1 1 d . . . . .
H15A H 0.1562 -0.0786 0.4068 0.084 Uiso 1 1 calc R U . . .
H15B H 0.1950 -0.1453 0.3349 0.084 Uiso 1 1 calc R U . . .
C16 C 0.0307(2) -0.11611(16) 0.2775(3) 0.0624(8) Uani 1 1 d . . . . .
H16A H 0.0284 -0.1492 0.2099 0.075 Uiso 1 1 calc R U . . .
H16B H -0.0038 -0.1415 0.3375 0.075 Uiso 1 1 calc R U . . .
C17 C -0.0612(4) -0.00518(18) 0.3365(3) 0.0859(12) Uani 1 1 d . . . . .
H17A H -0.1053 0.0368 0.3047 0.129 Uiso 1 1 calc R U . . .
H17B H -0.1035 -0.0336 0.3853 0.129 Uiso 1 1 calc R U . . .
H17C H 0.0086 0.0113 0.3838 0.129 Uiso 1 1 calc R U . . .
C18 C -0.1461(3) -0.0752(2) 0.1699(3) 0.0739(10) Uani 1 1 d . . . . .
H18A H -0.1918 -0.0327 0.1434 0.111 Uiso 1 1 calc R U . . .
H18B H -0.1330 -0.1034 0.1019 0.111 Uiso 1 1 calc R U . . .
H18C H -0.1851 -0.1053 0.2197 0.111 Uiso 1 1 calc R U . . .
C19 C -0.0925(3) 0.13291(14) 0.0217(2) 0.0530(7) Uani 1 1 d . . . . .
H19A H -0.1545 0.1420 -0.0436 0.064 Uiso 1 1 calc R U . . .
H19B H -0.0289 0.1636 0.0091 0.064 Uiso 1 1 calc R U . . .
C20 C -0.1291(2) 0.15502(13) 0.1370(2) 0.0461(6) Uani 1 1 d . . . . .
C21 C -0.0500(3) 0.17831(14) 0.2329(3) 0.0547(7) Uani 1 1 d . . . . .
H21A H 0.0263 0.1811 0.2254 0.066 Uiso 1 1 calc R U . . .
C22 C -0.0829(3) 0.19753(15) 0.3400(3) 0.0647(8) Uani 1 1 d . . . . .
H22A H -0.0290 0.2131 0.4039 0.078 Uiso 1 1 calc R U . . .
C23 C -0.1948(3) 0.19357(17) 0.3517(3) 0.0700(9) Uani 1 1 d . . . . .
H23A H -0.2169 0.2067 0.4236 0.084 Uiso 1 1 calc R U . . .
C24 C -0.2740(3) 0.17044(17) 0.2584(3) 0.0686(9) Uani 1 1 d . . . . .
H24A H -0.3500 0.1673 0.2669 0.082 Uiso 1 1 calc R U . . .
C25 C -0.2416(3) 0.15166(16) 0.1513(3) 0.0579(7) Uani 1 1 d . . . . .
H25A H -0.2964 0.1365 0.0878 0.069 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
Mg1 O2 1.9707(17) 3 ?
Mg1 O1 1.9861(17) . ?
Mg1 O2 1.9949(17) . ?
Mg1 N3 2.186(2) . ?
Mg1 N4 2.237(2) . ?
Mg1 Mg1 2.9702(15) 3 ?
O1 C3 1.279(3) . ?
O2 C19 1.410(3) . ?
O2 Mg1 1.9707(17) 3 ?
N1 C3 1.375(3) . ?
N1 N2 1.392(3) . ?
N1 C4 1.411(3) . ?
N2 C1 1.318(3) . ?
N3 C11 1.297(3) . ?
N3 C15 1.472(3) . ?
N4 C16 1.453(3) . ?
N4 C17 1.453(3) . ?
N4 C18 1.479(3) . ?
C1 C2 1.432(3) . ?
C1 C10 1.502(4) . ?
C2 C3 1.413(3) . ?
C2 C11 1.443(3) . ?
C4 C5 1.372(4) . ?
C4 C9 1.387(4) . ?
C5 C6 1.384(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.367(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.359(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.384(4) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.531(3) . ?
C12 C14 1.526(4) . ?
C12 C13 1.532(4) . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.488(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.503(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.381(4) . ?
C20 C21 1.383(4) . ?
C21 C22 1.384(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.366(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.363(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.379(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 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
O2 Mg1 O1 118.70(7) 3 . ?
O2 Mg1 O2 83.00(7) 3 . ?
O1 Mg1 O2 95.41(7) . . ?
O2 Mg1 N3 102.16(8) 3 . ?
O1 Mg1 N3 86.16(8) . . ?
O2 Mg1 N3 173.11(8) . . ?
O2 Mg1 N4 104.56(7) 3 . ?
O1 Mg1 N4 136.26(8) . . ?
O2 Mg1 N4 95.88(7) . . ?
N3 Mg1 N4 78.47(8) . . ?
O2 Mg1 Mg1 41.81(5) 3 3 ?
O1 Mg1 Mg1 112.46(6) . 3 ?
O2 Mg1 Mg1 41.19(5) . 3 ?
N3 Mg1 Mg1 143.76(7) . 3 ?
N4 Mg1 Mg1 103.63(6) . 3 ?
C3 O1 Mg1 117.77(14) . . ?
C19 O2 Mg1 127.28(15) . 3 ?
C19 O2 Mg1 128.73(16) . . ?
Mg1 O2 Mg1 97.00(7) 3 . ?
C3 N1 N2 111.39(19) . . ?
C3 N1 C4 129.8(2) . . ?
N2 N1 C4 118.74(19) . . ?
C1 N2 N1 105.58(19) . . ?
C11 N3 C15 121.7(2) . . ?
C11 N3 Mg1 125.87(16) . . ?
C15 N3 Mg1 112.45(16) . . ?
C16 N4 C17 113.8(2) . . ?
C16 N4 C18 108.1(2) . . ?
C17 N4 C18 107.1(3) . . ?
C16 N4 Mg1 102.94(15) . . ?
C17 N4 Mg1 113.67(17) . . ?
C18 N4 Mg1 111.13(16) . . ?
N2 C1 C2 112.1(2) . . ?
N2 C1 C10 116.3(2) . . ?
C2 C1 C10 131.5(2) . . ?
C3 C2 C1 104.5(2) . . ?
C3 C2 C11 123.5(2) . . ?
C1 C2 C11 131.9(2) . . ?
O1 C3 N1 122.7(2) . . ?
O1 C3 C2 131.1(2) . . ?
N1 C3 C2 106.3(2) . . ?
C5 C4 C9 119.4(2) . . ?
C5 C4 N1 121.1(2) . . ?
C9 C4 N1 119.5(2) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C4 119.6(3) . . ?
C8 C9 H9A 120.2 . . ?
C4 C9 H9A 120.2 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C2 118.2(2) . . ?
N3 C11 C12 125.3(2) . . ?
C2 C11 C12 116.4(2) . . ?
C14 C12 C11 113.0(2) . . ?
C14 C12 C13 113.2(3) . . ?
C11 C12 C13 113.6(2) . . ?
C14 C12 H12A 105.4 . . ?
C11 C12 H12A 105.4 . . ?
C13 C12 H12A 105.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 110.4(2) . . ?
N3 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C15 113.7(2) . . ?
N4 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N4 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20 112.9(2) . . ?
O2 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
O2 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C25 C20 C21 118.1(3) . . ?
C25 C20 C19 121.4(3) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C20 121.0(3) . . ?
C24 C25 H25A 119.5 . . ?
C20 C25 H25A 119.5 . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_HY79
_database_code_depnum_ccdc_archive 'CCDC 1823210'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 Mg N8 O2'
_chemical_formula_sum            'C32 H42 Mg N8 O2'
_chemical_formula_weight         595.04

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   9.4589(2)
_cell_length_b                   21.5370(5)
_cell_length_c                   15.3073(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3118.35(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    3006
_cell_measurement_theta_min      3.9080
_cell_measurement_theta_max      27.8080

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            6749
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.160
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.046
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2761
_reflns_number_gt                2265
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0500P)²+2.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2761
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Mg1 Mg 0.2500 0.2500 0.82955(6) 0.0219(2) Uani 1 2 d S T P E .
O1 O 0.32835(15) 0.30729(6) 0.74011(10) 0.0339(4) Uani 1 1 d . . . . .
N1 N 0.34546(17) 0.39717(7) 0.65736(11) 0.0253(4) Uani 1 1 d . . . . .
N2 N 0.06516(17) 0.30994(8) 0.83411(11) 0.0273(4) Uani 1 1 d . . . . .
N3 N 0.26662(19) 0.45032(7) 0.63972(12) 0.0301(4) Uani 1 1 d . . . . .
N4 N 0.1071(2) 0.19833(8) 0.93282(14) 0.0413(5) Uani 1 1 d . . . . .
C1 C 0.1496(2) 0.44428(9) 0.68557(14) 0.0278(5) Uani 1 1 d . . . . .
C2 C 0.1466(2) 0.38785(8) 0.73509(13) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.2759(2) 0.35843(9) 0.71468(13) 0.0244(4) Uani 1 1 d . . . . .
C4 C 0.4870(2) 0.39416(9) 0.62648(13) 0.0265(5) Uani 1 1 d . . . . .
C5 C 0.5722(2) 0.34252(10) 0.64062(15) 0.0316(5) Uani 1 1 d . . . . .
H5A H 0.5365 0.3077 0.6690 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7112(2) 0.34369(10) 0.61171(16) 0.0381(6) Uani 1 1 d . . . . .
H6A H 0.7689 0.3094 0.6213 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7654(2) 0.39488(11) 0.56897(16) 0.0408(6) Uani 1 1 d . . . . .
H7A H 0.8591 0.3952 0.5506 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6803(3) 0.44507(11) 0.55382(17) 0.0442(6) Uani 1 1 d . . . . .
H8A H 0.7161 0.4793 0.5241 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5414(2) 0.44531(10) 0.58235(15) 0.0363(6) Uani 1 1 d . . . . .
H9A H 0.4844 0.4797 0.5720 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0460(3) 0.49698(11) 0.6778(2) 0.0430(6) Uani 1 1 d . . . . .
H10A H 0.084(3) 0.5274(14) 0.6386(19) 0.064 Uiso 1 1 d . U . . .
H10B H -0.048(3) 0.4826(13) 0.6570(19) 0.064 Uiso 1 1 d . U . . .
H10C H 0.037(3) 0.5174(13) 0.730(2) 0.064 Uiso 1 1 d . U . . .
C11 C 0.0419(2) 0.36257(9) 0.79437(13) 0.0249(4) Uani 1 1 d . . . . .
C12 C -0.0937(2) 0.39810(10) 0.80874(16) 0.0371(6) Uani 1 1 d . . . . .
H12A H -0.0924 0.4354 0.7744 0.056 Uiso 1 1 calc R U . . .
H12B H -0.1726 0.3729 0.7915 0.056 Uiso 1 1 calc R U . . .
H12C H -0.1024 0.4086 0.8694 0.056 Uiso 1 1 calc R U . . .
C13 C -0.0481(3) 0.28500(14) 0.8902(2) 0.0459(7) Uani 1 1 d . . . . .
H13A H -0.139(6) 0.286(3) 0.865(3) 0.055 Uiso 0.7 1 d . U P A 1
H13B H -0.050(5) 0.304(2) 0.941(4) 0.055 Uiso 0.7 1 d . U P B 1
H13D H -0.082(11) 0.322(5) 0.935(8) 0.055 Uiso 0.3 1 d . U P C 2
H13C H -0.146(13) 0.280(6) 0.835(6) 0.055 Uiso 0.3 1 d . U P D 2
C14A C -0.0268(3) 0.21204(14) 0.8992(2) 0.0324(7) Uani 0.7 1 d . . P E 1
H14A H -0.0988 0.1952 0.9377 0.039 Uiso 0.7 1 calc R U P E 1
H14B H -0.0376 0.1927 0.8424 0.039 Uiso 0.7 1 calc R U P E 1
C14B C 0.0217(7) 0.2473(3) 0.9641(5) 0.0296(15) Uani 0.3 1 d . . P E 2
H14C H 0.0792 0.2749 0.9994 0.035 Uiso 0.3 1 calc R U P E 2
H14D H -0.0516 0.2302 1.0014 0.035 Uiso 0.3 1 calc R U P E 2
C15A C 0.1073(4) 0.21786(17) 1.0321(2) 0.0427(9) Uani 0.7 1 d . . P E 1
H15A H 0.1981 0.2090 1.0571 0.064 Uiso 0.7 1 calc R U P E 1
H15B H 0.0881 0.2615 1.0367 0.064 Uiso 0.7 1 calc R U P E 1
H15C H 0.0357 0.1950 1.0627 0.064 Uiso 0.7 1 calc R U P E 1
C15B C -0.0096(8) 0.1608(3) 0.8662(5) 0.0340(17) Uani 0.3 1 d . . P E 2
H15D H -0.0583 0.1906 0.8306 0.051 Uiso 0.3 1 calc R U P E 2
H15E H 0.0407 0.1322 0.8295 0.051 Uiso 0.3 1 calc R U P E 2
H15F H -0.0768 0.1385 0.9012 0.051 Uiso 0.3 1 calc R U P E 2
C16A C 0.1425(5) 0.13130(18) 0.9367(3) 0.0414(10) Uani 0.7 1 d . . P E 1
H16A H 0.2358 0.1262 0.9604 0.062 Uiso 0.7 1 calc R U P E 1
H16B H 0.0754 0.1102 0.9732 0.062 Uiso 0.7 1 calc R U P E 1
H16C H 0.1394 0.1140 0.8789 0.062 Uiso 0.7 1 calc R U P E 1
C16B C 0.1654(11) 0.1545(4) 0.9769(8) 0.046(3) Uani 0.3 1 d . . P E 2
H16D H 0.2173 0.1279 0.9381 0.069 Uiso 0.3 1 calc R U P E 2
H16E H 0.2287 0.1721 1.0192 0.069 Uiso 0.3 1 calc R U P E 2
H16F H 0.0938 0.1309 1.0063 0.069 Uiso 0.3 1 calc R U P E 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
Mg1 O1 1.9865(15) . ?
Mg1 O1 1.9866(15) 2 ?
Mg1 N2 2.1744(17) 2 ?
Mg1 N2 2.1745(16) . ?
Mg1 N4 2.3588(19) . ?
Mg1 N4 2.3588(19) 2 ?
O1 C3 1.269(2) . ?
N1 C3 1.378(2) . ?
N1 N3 1.393(2) . ?
N1 C4 1.422(3) . ?
N2 C11 1.305(3) . ?
N2 C13 1.474(3) . ?
N3 C1 1.317(3) . ?
N4 C16B 1.284(10) . ?
N4 C14A 1.399(4) . ?
N4 C14B 1.412(7) . ?
N4 C16A 1.483(4) . ?
N4 C15A 1.576(4) . ?
N4 C15B 1.706(7) . ?
C1 C2 1.433(3) . ?
C1 C10 1.505(3) . ?
C2 C3 1.413(3) . ?
C2 C11 1.449(3) . ?
C4 C5 1.390(3) . ?
C4 C9 1.391(3) . ?
C5 C6 1.388(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.381(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.367(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.385(3) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.96(3) . ?
C10 H10B 1.00(3) . ?
C10 H10C 0.92(3) . ?
C11 C12 1.510(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14B 1.542(8) . ?
C13 C14A 1.590(4) . ?
C13 H13A 0.95(6) . ?
C13 H13B 0.87(6) . ?
C13 H13D 1.09(11) . ?
C13 H13C 1.26(10) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 92.86(10) . 2 ?
O1 Mg1 N2 95.21(6) . 2 ?
O1 Mg1 N2 87.32(6) 2 2 ?
O1 Mg1 N2 87.32(6) . . ?
O1 Mg1 N2 95.21(6) 2 . ?
N2 Mg1 N2 176.33(10) 2 . ?
O1 Mg1 N4 165.63(6) . . ?
O1 Mg1 N4 87.43(7) 2 . ?
N2 Mg1 N4 99.15(7) 2 . ?
N2 Mg1 N4 78.34(6) . . ?
O1 Mg1 N4 87.43(7) . 2 ?
O1 Mg1 N4 165.63(6) 2 2 ?
N2 Mg1 N4 78.34(6) 2 2 ?
N2 Mg1 N4 99.15(7) . 2 ?
N4 Mg1 N4 95.84(11) . 2 ?
C3 O1 Mg1 127.21(13) . . ?
C3 N1 N3 111.44(16) . . ?
C3 N1 C4 129.33(17) . . ?
N3 N1 C4 118.52(15) . . ?
C11 N2 C13 117.73(18) . . ?
C11 N2 Mg1 129.51(14) . . ?
C13 N2 Mg1 112.75(14) . . ?
C1 N3 N1 105.39(16) . . ?
C16B N4 C14B 128.0(6) . . ?
C14A N4 C16A 115.1(3) . . ?
C14A N4 C15A 107.4(2) . . ?
C16A N4 C15A 102.8(3) . . ?
C16B N4 C15B 104.1(6) . . ?
C14B N4 C15B 100.7(4) . . ?
C16B N4 Mg1 116.9(5) . . ?
C14A N4 Mg1 99.97(16) . . ?
C14B N4 Mg1 101.7(3) . . ?
C16A N4 Mg1 110.9(2) . . ?
C15A N4 Mg1 121.29(17) . . ?
C15B N4 Mg1 101.2(3) . . ?
N3 C1 C2 112.51(18) . . ?
N3 C1 C10 115.54(19) . . ?
C2 C1 C10 131.9(2) . . ?
C3 C2 C1 104.23(17) . . ?
C3 C2 C11 124.17(17) . . ?
C1 C2 C11 131.60(18) . . ?
O1 C3 N1 122.29(18) . . ?
O1 C3 C2 131.28(18) . . ?
N1 C3 C2 106.42(16) . . ?
C5 C4 C9 119.67(19) . . ?
C5 C4 N1 122.04(18) . . ?
C9 C4 N1 118.28(18) . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C8 C9 C4 120.1(2) . . ?
C8 C9 H9A 120.0 . . ?
C4 C9 H9A 120.0 . . ?
C1 C10 H10A 108.8(17) . . ?
C1 C10 H10B 112.0(17) . . ?
H10A C10 H10B 110(2) . . ?
C1 C10 H10C 110.6(18) . . ?
H10A C10 H10C 105(2) . . ?
H10B C10 H10C 110(2) . . ?
N2 C11 C2 120.20(18) . . ?
N2 C11 C12 121.03(18) . . ?
C2 C11 C12 118.77(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14B 107.9(3) . . ?
N2 C13 C14A 108.6(2) . . ?
N2 C13 H13A 114(3) . . ?
C14A C13 H13A 101(3) . . ?
N2 C13 H13B 111(4) . . ?
C14A C13 H13B 113(3) . . ?
H13A C13 H13B 109(4) . . ?
N2 C13 H13D 108(6) . . ?
C14B C13 H13D 93(6) . . ?
N2 C13 H13C 100(5) . . ?
C14B C13 H13C 140(6) . . ?
H13D C13 H13C 105(8) . . ?
N4 C14A C13 110.8(2) . . ?
N4 C14A H14A 109.5 . . ?
C13 C14A H14A 109.5 . . ?
N4 C14A H14B 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 108.1 . . ?
N4 C14B C13 112.9(5) . . ?
N4 C14B H14C 109.0 . . ?
C13 C14B H14C 109.0 . . ?
N4 C14B H14D 109.0 . . ?
C13 C14B H14D 109.0 . . ?
H14C C14B H14D 107.8 . . ?
N4 C15A H15A 109.5 . . ?
N4 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N4 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N4 C15B H15D 109.5 . . ?
N4 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N4 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N4 C16A H16A 109.5 . . ?
N4 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N4 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N4 C16B H16D 109.5 . . ?
N4 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N4 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_hy31m
_database_code_depnum_ccdc_archive 'CCDC 1823212'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H46 N8 O2 Zn'
_chemical_formula_sum            'C42 H46 N8 O2 Zn'
_chemical_formula_weight         760.24

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   19.6751(16)
_cell_length_b                   10.1156(8)
_cell_length_c                   21.2181(17)
_cell_angle_alpha                90
_cell_angle_beta                 117.1240(10)
_cell_angle_gamma                90
_cell_volume                     3758.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4742
_cell_measurement_theta_min      2.325
_cell_measurement_theta_max      25.894

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.702
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.717866
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_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  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9573
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5824
_reflns_number_gt                5141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+3.6000P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.615(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5824
_refine_ls_number_parameters     479
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.38620(4) 0.95612(5) 0.04143(3) 0.03821(14) Uani 1 1 d . . . . .
O1 O 0.3542(2) 1.0730(3) -0.04794(19) 0.0421(10) Uani 1 1 d . . . . .
O2 O 0.4042(2) 1.1155(4) 0.10555(19) 0.0439(10) Uani 1 1 d . . . . .
N1 N 0.3852(3) 1.1912(5) -0.1263(2) 0.0410(11) Uani 1 1 d . . . . .
N2 N 0.4466(3) 1.2063(5) -0.1415(3) 0.0459(13) Uani 1 1 d . . . . .
N3 N 0.4894(3) 0.9115(5) 0.0416(3) 0.0382(11) Uani 1 1 d . . . . .
N4 N 0.4413(3) 0.8133(5) 0.1408(2) 0.0497(12) Uani 1 1 d . . . . .
N5 N 0.3860(3) 1.2094(5) 0.1964(3) 0.0414(12) Uani 1 1 d . . . . .
N6 N 0.3341(3) 1.2006(5) 0.2253(3) 0.0513(14) Uani 1 1 d . . . . .
N7 N 0.2770(3) 0.9278(5) 0.0300(2) 0.0402(12) Uani 1 1 d . . . . .
N8 N 0.3257(3) 0.7435(5) -0.0504(2) 0.0471(12) Uani 1 1 d . . . . .
C1 C 0.4991(4) 1.1219(6) -0.0991(3) 0.0396(14) Uani 1 1 d . . . . .
C2 C 0.4743(4) 1.0511(5) -0.0549(3) 0.0345(15) Uani 1 1 d . . . . .
C3 C 0.4010(3) 1.1007(5) -0.0726(3) 0.0349(13) Uani 1 1 d . . . . .
C4 C 0.3213(4) 1.2756(6) -0.1620(3) 0.0413(14) Uani 1 1 d . . . . .
C5 C 0.2541(4) 1.2599(6) -0.1575(3) 0.0577(15) Uani 1 1 d . . . . .
H5A H 0.2487 1.1922 -0.1305 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1948(4) 1.3468(7) -0.1941(4) 0.0691(18) Uani 1 1 d . . . . .
H6B H 0.1495 1.3365 -0.1908 0.083 Uiso 1 1 calc R U . . .
C7 C 0.2001(4) 1.4478(7) -0.2350(4) 0.0637(19) Uani 1 1 d . . . . .
H7A H 0.1592 1.5046 -0.2593 0.076 Uiso 1 1 calc R U . . .
C8 C 0.2674(5) 1.4623(7) -0.2388(4) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.2726 1.5308 -0.2655 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3277(4) 1.3769(6) -0.2034(3) 0.0503(17) Uani 1 1 d . . . . .
H9A H 0.3726 1.3869 -0.2073 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5722(4) 1.1172(7) -0.1044(4) 0.0580(18) Uani 1 1 d . . . . .
H10A H 0.6057 1.0532 -0.0716 0.087 Uiso 1 1 calc R U . . .
H10B H 0.5618 1.0928 -0.1517 0.087 Uiso 1 1 calc R U . . .
H10C H 0.5960 1.2027 -0.0934 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5147(4) 0.9552(5) -0.0018(3) 0.0330(14) Uani 1 1 d . . . . .
C12 C 0.5885(4) 0.9035(6) 0.0022(3) 0.0392(14) Uani 1 1 d . . . . .
C13 C 0.6594(4) 0.9368(6) 0.0576(3) 0.0502(17) Uani 1 1 d . . . . .
H13A H 0.6620 0.9916 0.0938 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7259(4) 0.8885(7) 0.0587(4) 0.0590(18) Uani 1 1 d . . . . .
H14A H 0.7731 0.9101 0.0959 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7218(5) 0.8080(7) 0.0044(5) 0.072(2) Uani 1 1 d . . . . .
H15A H 0.7664 0.7758 0.0051 0.086 Uiso 1 1 calc R U . . .
C16 C 0.6538(5) 0.7761(6) -0.0493(4) 0.066(2) Uani 1 1 d . . . . .
H16A H 0.6519 0.7224 -0.0857 0.079 Uiso 1 1 calc R U . . .
C17 C 0.5848(4) 0.8231(5) -0.0515(4) 0.0529(17) Uani 1 1 d . . . . .
H17A H 0.5379 0.7998 -0.0886 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5358(4) 0.8094(6) 0.0938(3) 0.0501(16) Uani 1 1 d . . . . .
H18A H 0.5766 0.8515 0.1346 0.060 Uiso 1 1 calc R U . . .
H18B H 0.5586 0.7507 0.0726 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4854(4) 0.7301(6) 0.1172(3) 0.0558(15) Uani 1 1 d . . . . .
H19A H 0.4507 0.6758 0.0781 0.067 Uiso 1 1 calc R U . . .
H19B H 0.5173 0.6715 0.1556 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3895(4) 0.7274(8) 0.1556(4) 0.080(2) Uani 1 1 d . . . . .
H20A H 0.3597 0.7806 0.1713 0.120 Uiso 1 1 calc R U . . .
H20B H 0.3561 0.6809 0.1133 0.120 Uiso 1 1 calc R U . . .
H20C H 0.4190 0.6649 0.1919 0.120 Uiso 1 1 calc R U . . .
C21 C 0.4914(4) 0.8850(7) 0.2057(3) 0.076(2) Uani 1 1 d . . . . .
H21A H 0.4611 0.9393 0.2202 0.115 Uiso 1 1 calc R U . . .
H21B H 0.5201 0.8229 0.2425 0.115 Uiso 1 1 calc R U . . .
H21C H 0.5259 0.9398 0.1967 0.115 Uiso 1 1 calc R U . . .
C22 C 0.2850(4) 1.1120(6) 0.1884(3) 0.0445(15) Uani 1 1 d . . . . .
C23 C 0.2983(4) 1.0577(6) 0.1319(3) 0.0385(15) Uani 1 1 d . . . . .
C24 C 0.3665(3) 1.1237(5) 0.1405(3) 0.0372(13) Uani 1 1 d . . . . .
C25 C 0.4463(3) 1.3006(5) 0.2271(3) 0.0372(13) Uani 1 1 d . . . . .
C26 C 0.4990(4) 1.3173(6) 0.2009(4) 0.0648(18) Uani 1 1 d . . . . .
H26A H 0.4946 1.2679 0.1623 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5584(4) 1.4082(6) 0.2326(4) 0.0633(17) Uani 1 1 d . . . . .
H27A H 0.5942 1.4174 0.2156 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5645(4) 1.4833(6) 0.2879(3) 0.0551(17) Uani 1 1 d . . . . .
H28A H 0.6035 1.5453 0.3080 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5135(5) 1.4678(6) 0.3136(4) 0.0579(19) Uani 1 1 d . . . . .
H29A H 0.5179 1.5193 0.3516 0.070 Uiso 1 1 calc R U . . .
C30 C 0.4547(4) 1.3761(7) 0.2843(3) 0.0497(16) Uani 1 1 d . . . . .
H30A H 0.4208 1.3655 0.3033 0.060 Uiso 1 1 calc R U . . .
C31 C 0.2214(4) 1.0795(8) 0.2079(4) 0.078(3) Uani 1 1 d . . . . .
H31A H 0.1890 1.0125 0.1766 0.117 Uiso 1 1 calc R U . . .
H31B H 0.2433 1.0478 0.2558 0.117 Uiso 1 1 calc R U . . .
H31C H 0.1919 1.1576 0.2037 0.117 Uiso 1 1 calc R U . . .
C32 C 0.2551(4) 0.9680(5) 0.0762(3) 0.0362(14) Uani 1 1 d . . . . .
C33 C 0.1784(4) 0.9221(6) 0.0700(3) 0.0381(14) Uani 1 1 d . . . . .
C34 C 0.1130(4) 0.9883(7) 0.0252(4) 0.0564(18) Uani 1 1 d . . . . .
H34A H 0.1160 1.0633 0.0013 0.068 Uiso 1 1 calc R U . . .
C35 C 0.0419(4) 0.9428(7) 0.0157(4) 0.064(2) Uani 1 1 d . . . . .
H35A H -0.0023 0.9876 -0.0145 0.076 Uiso 1 1 calc R U . . .
C36 C 0.0372(4) 0.8325(7) 0.0506(4) 0.0591(18) Uani 1 1 d . . . . .
H36A H -0.0101 0.8017 0.0439 0.071 Uiso 1 1 calc R U . . .
C37 C 0.1028(4) 0.7671(6) 0.0957(4) 0.0580(17) Uani 1 1 d . . . . .
H37A H 0.0996 0.6928 0.1199 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1730(4) 0.8105(6) 0.1053(3) 0.0519(16) Uani 1 1 d . . . . .
H38A H 0.2169 0.7649 0.1354 0.062 Uiso 1 1 calc R U . . .
C39 C 0.2243(4) 0.8437(7) -0.0283(3) 0.0542(17) Uani 1 1 d . . . . .
H39A H 0.1751 0.8874 -0.0518 0.065 Uiso 1 1 calc R U . . .
H39B H 0.2171 0.7611 -0.0089 0.065 Uiso 1 1 calc R U . . .
C40 C 0.2524(3) 0.8147(5) -0.0816(3) 0.0464(13) Uani 1 1 d . . . . .
H40A H 0.2146 0.7619 -0.1195 0.056 Uiso 1 1 calc R U . . .
H40B H 0.2583 0.8971 -0.1019 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3591(4) 0.7445(8) -0.1001(4) 0.066(2) Uani 1 1 d . . . . .
H41A H 0.4069 0.6979 -0.0795 0.100 Uiso 1 1 calc R U . . .
H41B H 0.3247 0.7020 -0.1435 0.100 Uiso 1 1 calc R U . . .
H41C H 0.3675 0.8341 -0.1097 0.100 Uiso 1 1 calc R U . . .
C42 C 0.3120(4) 0.6037(6) -0.0378(4) 0.077(2) Uani 1 1 d . . . . .
H42A H 0.3595 0.5566 -0.0174 0.116 Uiso 1 1 calc R U . . .
H42B H 0.2897 0.6009 -0.0059 0.116 Uiso 1 1 calc R U . . .
H42C H 0.2778 0.5633 -0.0819 0.116 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 O2 2.034(4) . ?
Zn1 N7 2.069(5) . ?
Zn1 O1 2.074(4) . ?
Zn1 N3 2.078(5) . ?
Zn1 N4 2.371(5) . ?
O1 C3 1.281(6) . ?
O2 C24 1.268(6) . ?
N1 C3 1.382(7) . ?
N1 N2 1.392(7) . ?
N1 C4 1.419(8) . ?
N2 C1 1.325(8) . ?
N3 C11 1.309(7) . ?
N3 C18 1.484(7) . ?
N4 C19 1.452(7) . ?
N4 C21 1.468(8) . ?
N4 C20 1.478(8) . ?
N5 C24 1.376(7) . ?
N5 C25 1.406(7) . ?
N5 N6 1.413(6) . ?
N6 C22 1.288(8) . ?
N7 C32 1.303(7) . ?
N7 C39 1.468(7) . ?
N8 C40 1.472(7) . ?
N8 C41 1.477(7) . ?
N8 C42 1.487(8) . ?
C1 C2 1.430(8) . ?
C1 C10 1.495(8) . ?
C2 C3 1.407(8) . ?
C2 C11 1.422(8) . ?
C4 C5 1.378(8) . ?
C4 C9 1.391(8) . ?
C5 C6 1.382(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.374(9) . ?
C6 H6B 0.9300 . ?
C7 C8 1.372(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.380(10) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.508(9) . ?
C12 C17 1.375(8) . ?
C12 C13 1.394(9) . ?
C13 C14 1.388(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.383(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.343(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.419(9) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.524(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.446(8) . ?
C22 C31 1.523(8) . ?
C23 C32 1.424(9) . ?
C23 C24 1.434(8) . ?
C25 C30 1.378(8) . ?
C25 C26 1.392(8) . ?
C26 C27 1.396(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.356(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.353(10) . ?
C28 H28A 0.9300 . ?
C29 C30 1.389(10) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.526(9) . ?
C33 C34 1.377(9) . ?
C33 C38 1.385(8) . ?
C34 C35 1.397(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.365(9) . ?
C35 H35A 0.9300 . ?
C36 C37 1.375(10) . ?
C36 H36A 0.9300 . ?
C37 C38 1.372(9) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.497(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
O2 Zn1 N7 92.48(17) . . ?
O2 Zn1 O1 92.72(16) . . ?
N7 Zn1 O1 96.06(18) . . ?
O2 Zn1 N3 107.39(17) . . ?
N7 Zn1 N3 158.64(15) . . ?
O1 Zn1 N3 90.84(16) . . ?
O2 Zn1 N4 91.06(16) . . ?
N7 Zn1 N4 92.81(18) . . ?
O1 Zn1 N4 170.19(15) . . ?
N3 Zn1 N4 79.39(17) . . ?
C3 O1 Zn1 121.6(4) . . ?
C24 O2 Zn1 118.2(4) . . ?
C3 N1 N2 111.7(5) . . ?
C3 N1 C4 130.5(5) . . ?
N2 N1 C4 117.5(4) . . ?
C1 N2 N1 105.2(4) . . ?
C11 N3 C18 117.3(5) . . ?
C11 N3 Zn1 127.6(4) . . ?
C18 N3 Zn1 114.9(3) . . ?
C19 N4 C21 110.9(5) . . ?
C19 N4 C20 108.1(5) . . ?
C21 N4 C20 109.0(5) . . ?
C19 N4 Zn1 98.6(3) . . ?
C21 N4 Zn1 111.8(4) . . ?
C20 N4 Zn1 117.9(4) . . ?
C24 N5 C25 131.0(5) . . ?
C24 N5 N6 111.2(5) . . ?
C25 N5 N6 117.7(4) . . ?
C22 N6 N5 105.6(5) . . ?
C32 N7 C39 117.7(5) . . ?
C32 N7 Zn1 123.4(4) . . ?
C39 N7 Zn1 118.4(4) . . ?
C40 N8 C41 109.9(5) . . ?
C40 N8 C42 109.0(5) . . ?
C41 N8 C42 108.2(5) . . ?
N2 C1 C2 112.0(5) . . ?
N2 C1 C10 116.6(5) . . ?
C2 C1 C10 131.3(6) . . ?
C3 C2 C11 126.1(6) . . ?
C3 C2 C1 105.0(5) . . ?
C11 C2 C1 128.8(6) . . ?
O1 C3 N1 123.3(5) . . ?
O1 C3 C2 130.7(5) . . ?
N1 C3 C2 105.9(5) . . ?
C5 C4 C9 119.6(6) . . ?
C5 C4 N1 122.6(5) . . ?
C9 C4 N1 117.8(6) . . ?
C4 C5 C6 118.6(6) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C7 C6 C5 122.7(6) . . ?
C7 C6 H6B 118.7 . . ?
C5 C6 H6B 118.7 . . ?
C8 C7 C6 118.0(7) . . ?
C8 C7 H7A 121.0 . . ?
C6 C7 H7A 121.0 . . ?
C7 C8 C9 121.0(7) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C4 120.1(7) . . ?
C8 C9 H9A 119.9 . . ?
C4 C9 H9A 119.9 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C2 122.2(6) . . ?
N3 C11 C12 120.5(5) . . ?
C2 C11 C12 117.3(5) . . ?
C17 C12 C13 119.8(6) . . ?
C17 C12 C11 118.1(6) . . ?
C13 C12 C11 122.1(5) . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 121.0(7) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C12 C17 C16 118.9(7) . . ?
C12 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
N3 C18 C19 109.8(5) . . ?
N3 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
N3 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N4 C19 C18 112.8(5) . . ?
N4 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
N4 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 113.6(5) . . ?
N6 C22 C31 117.7(5) . . ?
C23 C22 C31 128.7(6) . . ?
C32 C23 C24 124.9(6) . . ?
C32 C23 C22 131.7(6) . . ?
C24 C23 C22 103.3(5) . . ?
O2 C24 N5 122.6(5) . . ?
O2 C24 C23 131.1(5) . . ?
N5 C24 C23 106.2(5) . . ?
C30 C25 C26 118.1(6) . . ?
C30 C25 N5 120.5(5) . . ?
C26 C25 N5 121.4(5) . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 121.0(7) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C25 C30 C29 120.4(7) . . ?
C25 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C32 C23 123.2(6) . . ?
N7 C32 C33 119.6(5) . . ?
C23 C32 C33 117.2(5) . . ?
C34 C33 C38 119.4(6) . . ?
C34 C33 C32 119.2(5) . . ?
C38 C33 C32 121.3(6) . . ?
C33 C34 C35 119.9(6) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 119.8(6) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C38 C37 C36 120.7(6) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C37 C38 C33 120.1(7) . . ?
C37 C38 H38A 120.0 . . ?
C33 C38 H38A 120.0 . . ?
N7 C39 C40 112.8(5) . . ?
N7 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
N7 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N8 C40 C39 112.3(5) . . ?
N8 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
N8 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
N8 C41 H41A 109.5 . . ?
N8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 C42 H42A 109.5 . . ?
N8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_hy105
_database_code_depnum_ccdc_archive 'CCDC 1823209'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H56 N8 O4 Zn2'
_chemical_formula_sum            'C46 H56 N8 O4 Zn2'
_chemical_formula_weight         915.72

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'

_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                   9.2699(5)
_cell_length_b                   11.3956(8)
_cell_length_c                   11.5913(8)
_cell_angle_alpha                86.719(6)
_cell_angle_beta                 78.539(5)
_cell_angle_gamma                67.563(6)
_cell_volume                     1108.97(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    4021
_cell_measurement_theta_min      3.8080
_cell_measurement_theta_max      28.3480

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.134
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            7617
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.588
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4350
_reflns_number_gt                3871
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4350
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.51117(2) 0.43784(2) 0.38572(2) 0.01737(8) Uani 1 1 d . . . . .
O1 O 0.60108(15) 0.53689(12) 0.26159(12) 0.0211(3) Uani 1 1 d . . . . .
O2 O 0.34383(14) 0.55676(12) 0.50638(12) 0.0200(3) Uani 1 1 d . . . . .
N1 N 0.5290(2) 0.70704(16) 0.13529(15) 0.0240(4) Uani 1 1 d . . . . .
N2 N 0.4254(2) 0.75677(16) 0.05751(16) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.38715(19) 0.40759(15) 0.26492(15) 0.0210(4) Uani 1 1 d . . . . .
N4 N 0.53407(18) 0.24340(15) 0.42854(15) 0.0201(4) Uani 1 1 d . . . . .
C1 C 0.3469(2) 0.6809(2) 0.06231(18) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.3929(2) 0.58133(19) 0.14415(17) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.5140(2) 0.60031(18) 0.18952(17) 0.0198(4) Uani 1 1 d . . . . .
C4 C 0.6358(2) 0.76624(19) 0.14521(18) 0.0241(5) Uani 1 1 d . . . . .
C5 C 0.7705(2) 0.7055(2) 0.1929(2) 0.0285(5) Uani 1 1 d . . . . .
H5A H 0.7939 0.6230 0.2198 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8702(3) 0.7684(2) 0.2005(2) 0.0340(5) Uani 1 1 d . . . . .
H6A H 0.9594 0.7284 0.2343 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8387(3) 0.8899(2) 0.1583(2) 0.0369(6) Uani 1 1 d . . . . .
H7A H 0.9070 0.9310 0.1626 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7059(3) 0.9491(2) 0.1101(2) 0.0415(6) Uani 1 1 d . . . . .
H8A H 0.6850 1.0305 0.0808 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6025(3) 0.8891(2) 0.1045(2) 0.0341(5) Uani 1 1 d . . . . .
H9A H 0.5112 0.9309 0.0736 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2326(3) 0.7088(2) -0.0195(2) 0.0310(5) Uani 1 1 d . . . . .
H10A H 0.277(3) 0.651(2) -0.091(2) 0.034(6) Uiso 1 1 d . . . . .
H10B H 0.211(3) 0.790(2) -0.051(2) 0.034(6) Uiso 1 1 d . . . . .
H10C H 0.133(3) 0.702(2) 0.018(2) 0.034(6) Uiso 1 1 d . . . . .
C11 C 0.3423(2) 0.47675(19) 0.17597(18) 0.0210(4) Uani 1 1 d . . . . .
C12 C 0.2395(3) 0.4493(2) 0.1043(2) 0.0290(5) Uani 1 1 d . . . . .
H12A H 0.275(3) 0.352(3) 0.097(2) 0.053(8) Uiso 1 1 d . . . . .
H12B H 0.246(3) 0.486(2) 0.029(2) 0.040(7) Uiso 1 1 d . . . . .
H12C H 0.128(3) 0.480(2) 0.144(2) 0.052(8) Uiso 1 1 d . . . . .
C13 C 0.3460(3) 0.2951(2) 0.2906(2) 0.0274(5) Uani 1 1 d . . . . .
H13A H 0.4082 0.2296 0.2309 0.033 Uiso 1 1 calc R U . . .
H13B H 0.2343 0.3173 0.2895 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3796(2) 0.24566(19) 0.41065(19) 0.0250(5) Uani 1 1 d . . . . .
H14A H 0.2955 0.2992 0.4712 0.030 Uiso 1 1 calc R U . . .
H14B H 0.3797 0.1604 0.4185 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6654(2) 0.1477(2) 0.3504(2) 0.0294(5) Uani 1 1 d . . . . .
H15A H 0.6554 0.1671 0.2700 0.044 Uiso 1 1 calc R U . . .
H15B H 0.7648 0.1480 0.3623 0.044 Uiso 1 1 calc R U . . .
H15C H 0.6619 0.0653 0.3678 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5492(3) 0.2139(2) 0.55166(19) 0.0286(5) Uani 1 1 d . . . . .
H16A H 0.4633 0.2766 0.6027 0.043 Uiso 1 1 calc R U . . .
H16B H 0.5457 0.1315 0.5691 0.043 Uiso 1 1 calc R U . . .
H16C H 0.6486 0.2142 0.5636 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1859(2) 0.5646(2) 0.5401(2) 0.0262(5) Uani 1 1 d . . . . .
H17A H 0.1833 0.4952 0.5920 0.031 Uiso 1 1 calc R U . . .
H17B H 0.1470 0.5554 0.4708 0.031 Uiso 1 1 calc R U . . .
C18 C 0.0778(2) 0.6889(2) 0.6022(2) 0.0246(5) Uani 1 1 d . . . . .
C19 C 0.0033(2) 0.7945(2) 0.5396(2) 0.0344(5) Uani 1 1 d . . . . .
H19A H 0.0198 0.7887 0.4580 0.041 Uiso 1 1 calc R U . . .
C20 C -0.0959(3) 0.9096(2) 0.5972(3) 0.0421(6) Uani 1 1 d . . . . .
H20A H -0.1448 0.9799 0.5540 0.050 Uiso 1 1 calc R U . . .
C21 C -0.1215(3) 0.9190(2) 0.7182(3) 0.0441(7) Uani 1 1 d . . . . .
H21A H -0.1884 0.9955 0.7566 0.053 Uiso 1 1 calc R U . . .
C22 C -0.0476(2) 0.8146(2) 0.7828(2) 0.0360(6) Uani 1 1 d . . . . .
H22A H -0.0644 0.8207 0.8644 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0521(2) 0.7005(2) 0.7241(2) 0.0284(5) Uani 1 1 d . . . . .
H23A H 0.1024 0.6307 0.7673 0.034 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 O2 1.9872(13) . ?
Zn1 O1 2.0235(13) . ?
Zn1 O2 2.0285(13) 2_666 ?
Zn1 N3 2.0973(17) . ?
Zn1 N4 2.1813(16) . ?
Zn1 Zn1 3.0094(5) 2_666 ?
O1 C3 1.275(2) . ?
O2 C17 1.408(2) . ?
O2 Zn1 2.0285(13) 2_666 ?
N1 C3 1.379(2) . ?
N1 N2 1.388(2) . ?
N1 C4 1.419(2) . ?
N2 C1 1.318(3) . ?
N3 C11 1.298(3) . ?
N3 C13 1.470(2) . ?
N4 C15 1.467(2) . ?
N4 C16 1.469(3) . ?
N4 C14 1.477(2) . ?
C1 C2 1.427(3) . ?
C1 C10 1.493(3) . ?
C2 C3 1.420(3) . ?
C2 C11 1.443(3) . ?
C4 C5 1.384(3) . ?
C4 C9 1.389(3) . ?
C5 C6 1.386(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.383(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.371(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.386(3) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 1.01(2) . ?
C10 H10B 0.93(2) . ?
C10 H10C 0.97(2) . ?
C11 C12 1.505(3) . ?
C12 H12A 1.04(3) . ?
C12 H12B 0.95(3) . ?
C12 H12C 0.98(3) . ?
C13 C14 1.516(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.509(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.385(3) . ?
C18 C23 1.390(3) . ?
C19 C20 1.395(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.379(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.388(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.393(3) . ?
C22 H22A 0.9300 . ?
C23 H23A 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
O2 Zn1 O1 109.75(5) . . ?
O2 Zn1 O2 82.93(5) . 2_666 ?
O1 Zn1 O2 91.57(5) . 2_666 ?
O2 Zn1 N3 104.69(6) . . ?
O1 Zn1 N3 88.69(6) . . ?
O2 Zn1 N3 171.80(6) 2_666 . ?
O2 Zn1 N4 109.53(6) . . ?
O1 Zn1 N4 140.70(6) . . ?
O2 Zn1 N4 94.32(6) 2_666 . ?
N3 Zn1 N4 80.38(6) . . ?
O2 Zn1 Zn1 41.98(4) . 2_666 ?
O1 Zn1 Zn1 103.98(4) . 2_666 ?
O2 Zn1 Zn1 40.94(4) 2_666 2_666 ?
N3 Zn1 Zn1 146.57(5) . 2_666 ?
N4 Zn1 Zn1 105.76(5) . 2_666 ?
C3 O1 Zn1 117.87(12) . . ?
C17 O2 Zn1 125.86(12) . . ?
C17 O2 Zn1 126.88(12) . 2_666 ?
Zn1 O2 Zn1 97.07(5) . 2_666 ?
C3 N1 N2 112.06(16) . . ?
C3 N1 C4 129.51(18) . . ?
N2 N1 C4 118.38(16) . . ?
C1 N2 N1 105.34(17) . . ?
C11 N3 C13 119.08(17) . . ?
C11 N3 Zn1 127.78(13) . . ?
C13 N3 Zn1 113.12(13) . . ?
C15 N4 C16 109.54(16) . . ?
C15 N4 C14 110.40(16) . . ?
C16 N4 C14 109.54(15) . . ?
C15 N4 Zn1 113.46(12) . . ?
C16 N4 Zn1 112.40(12) . . ?
C14 N4 Zn1 101.20(12) . . ?
N2 C1 C2 112.36(19) . . ?
N2 C1 C10 116.48(19) . . ?
C2 C1 C10 131.1(2) . . ?
C3 C2 C1 104.69(17) . . ?
C3 C2 C11 123.71(19) . . ?
C1 C2 C11 131.54(19) . . ?
O1 C3 N1 122.68(17) . . ?
O1 C3 C2 131.75(18) . . ?
N1 C3 C2 105.54(17) . . ?
C5 C4 C9 119.8(2) . . ?
C5 C4 N1 122.21(19) . . ?
C9 C4 N1 118.0(2) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C8 C9 C4 119.7(2) . . ?
C8 C9 H9A 120.1 . . ?
C4 C9 H9A 120.1 . . ?
C1 C10 H10A 112.6(13) . . ?
C1 C10 H10B 111.3(15) . . ?
H10A C10 H10B 103.8(19) . . ?
C1 C10 H10C 112.3(14) . . ?
H10A C10 H10C 107.7(18) . . ?
H10B C10 H10C 108.7(19) . . ?
N3 C11 C2 119.55(18) . . ?
N3 C11 C12 121.26(19) . . ?
C2 C11 C12 119.18(19) . . ?
C11 C12 H12A 108.4(15) . . ?
C11 C12 H12B 111.9(15) . . ?
H12A C12 H12B 111(2) . . ?
C11 C12 H12C 111.9(16) . . ?
H12A C12 H12C 105(2) . . ?
H12B C12 H12C 108(2) . . ?
N3 C13 C14 109.63(17) . . ?
N3 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N4 C14 C13 111.97(16) . . ?
N4 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 112.04(16) . . ?
O2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
O2 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C23 118.3(2) . . ?
C19 C18 C17 121.0(2) . . ?
C23 C18 C17 120.6(2) . . ?
C18 C19 C20 120.9(2) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C23 119.3(2) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C18 C23 C22 121.3(2) . . ?
C18 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.071

