# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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. 
# 
#######################################################################

data_Zn_1__2
_database_code_depnum_ccdc_archive 'CCDC 1844404'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-10-17 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         ?
_chemical_formula_sum            'C36 H58 N4 O2 Zn'
_chemical_formula_weight         644.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.3189(3)
_cell_length_b                   12.4391(3)
_cell_length_c                   17.5819(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.339(2)
_cell_angle_gamma                90
_cell_volume                     3669.70(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2245
_cell_measurement_theta_min      5.4570
_cell_measurement_theta_max      72.5760

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_min  0.87339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.789
_oxdiff_exptl_absorpt_empirical_full_max 1.166
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            82933
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.207
_diffrn_reflns_theta_max         73.255
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7370
_reflns_number_gt                6780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    Sir2004
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+2.3807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7370
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.32775(2) 0.84139(2) 0.67376(2) 0.02409(7) Uani 1 1 d . . . . .
O1 O 0.37235(7) 0.70794(9) 0.73734(6) 0.0270(2) Uani 1 1 d . . . . .
N1 N 0.30908(8) 0.74401(12) 0.57441(7) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.40983(9) 0.62871(12) 0.71512(9) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.43475(6) 0.90609(9) 0.67396(6) 0.0267(2) Uani 1 1 d . . . . .
N2 N 0.26708(9) 0.95923(13) 0.57538(9) 0.0350(3) Uani 1 1 d . . . . .
H2 H 0.2081 0.9574 0.5690 0.042 Uiso 1 1 calc R U . . .
C2 C 0.46801(9) 0.56705(12) 0.77141(8) 0.0225(3) Uani 1 1 d . . . . .
N3 N 0.32090(8) 0.94656(12) 0.76231(9) 0.0298(3) Uani 1 1 d . . . . .
C3 C 0.50152(9) 0.47778(13) 0.74580(9) 0.0247(3) Uani 1 1 d . . . . .
H3 H 0.5386 0.4372 0.7839 0.030 Uiso 1 1 calc R U . . .
N4 N 0.20914(9) 0.78356(15) 0.70535(10) 0.0398(4) Uani 1 1 d . . . . .
H4 H 0.2185 0.7057 0.7185 0.048 Uiso 1 1 calc R U . . .
C4 C 0.48487(9) 0.44218(13) 0.66711(9) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.43285(9) 0.50424(13) 0.61320(9) 0.0243(3) Uani 1 1 d . . . . .
H5 H 0.4213 0.4844 0.5594 0.029 Uiso 1 1 calc R U . . .
C6 C 0.39594(9) 0.59651(13) 0.63490(9) 0.0226(3) Uani 1 1 d . . . . .
C7 C 0.49234(10) 0.60415(13) 0.85760(9) 0.0271(3) Uani 1 1 d . . . . .
C8 C 0.42009(11) 0.60648(16) 0.89355(10) 0.0360(4) Uani 1 1 d . . . . .
H8A H 0.3980 0.5338 0.8929 0.054 Uiso 1 1 calc R U . . .
H8B H 0.3794 0.6548 0.8629 0.054 Uiso 1 1 calc R U . . .
H8C H 0.4368 0.6323 0.9478 0.054 Uiso 1 1 calc R U . . .
C9 C 0.52882(13) 0.71773(15) 0.86242(11) 0.0420(5) Uani 1 1 d . . . . .
H9A H 0.5434 0.7415 0.9173 0.063 Uiso 1 1 calc R U . . .
H9B H 0.4898 0.7677 0.8312 0.063 Uiso 1 1 calc R U . . .
H9C H 0.5765 0.7162 0.8418 0.063 Uiso 1 1 calc R U . . .
C10 C 0.55495(12) 0.53005(16) 0.90833(10) 0.0379(4) Uani 1 1 d . . . . .
H10A H 0.5691 0.5566 0.9625 0.057 Uiso 1 1 calc R U . . .
H10B H 0.6026 0.5290 0.8878 0.057 Uiso 1 1 calc R U . . .
H10C H 0.5333 0.4571 0.9072 0.057 Uiso 1 1 calc R U . . .
C11 C 0.52544(11) 0.34124(15) 0.64543(10) 0.0329(4) Uani 1 1 d . . . . .
C12 C 0.49710(14) 0.31371(17) 0.55810(12) 0.0452(5) Uani 1 1 d . . . . .
H12A H 0.4395 0.3006 0.5447 0.068 Uiso 1 1 calc R U . . .
H12B H 0.5247 0.2491 0.5469 0.068 Uiso 1 1 calc R U . . .
H12C H 0.5089 0.3738 0.5268 0.068 Uiso 1 1 calc R U . . .
C13 C 0.50641(16) 0.24438(17) 0.69163(14) 0.0519(6) Uani 1 1 d . . . . .
H13A H 0.5244 0.2591 0.7480 0.078 Uiso 1 1 calc R U . . .
H13B H 0.5339 0.1806 0.6788 0.078 Uiso 1 1 calc R U . . .
H13C H 0.4488 0.2316 0.6776 0.078 Uiso 1 1 calc R U . . .
C14 C 0.61543(13) 0.3591(2) 0.66496(16) 0.0641(7) Uani 1 1 d . . . . .
H14A H 0.6276 0.4184 0.6332 0.096 Uiso 1 1 calc R U . . .
H14B H 0.6417 0.2934 0.6535 0.096 Uiso 1 1 calc R U . . .
H14C H 0.6347 0.3768 0.7208 0.096 Uiso 1 1 calc R U . . .
C15 C 0.34638(9) 0.65615(13) 0.57070(9) 0.0257(3) Uani 1 1 d . . . . .
H15 H 0.3408 0.6268 0.5197 0.031 Uiso 1 1 calc R U . . .
C16 C 0.26574(11) 0.79431(16) 0.50100(10) 0.0352(4) Uani 1 1 d . . . . .
H16A H 0.2076 0.7844 0.4937 0.042 Uiso 1 1 calc R U . . .
H16B H 0.2815 0.7609 0.4560 0.042 Uiso 1 1 calc R U . . .
C17 C 0.28609(11) 0.91319(16) 0.50548(10) 0.0360(4) Uani 1 1 d . . . . .
H17A H 0.3435 0.9230 0.5084 0.043 Uiso 1 1 calc R U . . .
H17B H 0.2551 0.9503 0.4578 0.043 Uiso 1 1 calc R U . . .
C18 C 0.29563(15) 1.06984(17) 0.58987(14) 0.0526(5) Uani 1 1 d . . . . .
H18A H 0.3540 1.0705 0.6030 0.079 Uiso 1 1 calc R U . . .
H18B H 0.2770 1.1000 0.6336 0.079 Uiso 1 1 calc R U . . .
H18C H 0.2750 1.1132 0.5427 0.079 Uiso 1 1 calc R U . . .
C19 C 0.48529(9) 0.94994(12) 0.73241(9) 0.0226(3) Uani 1 1 d . . . . .
C20 C 0.56902(9) 0.95366(12) 0.73412(9) 0.0227(3) Uani 1 1 d . . . . .
C21 C 0.62070(10) 1.00374(13) 0.79642(9) 0.0276(3) Uani 1 1 d . . . . .
H21 H 0.6756 1.0055 0.7967 0.033 Uiso 1 1 calc R U . . .
C22 C 0.59748(11) 1.05256(13) 0.85982(9) 0.0296(3) Uani 1 1 d . . . . .
C23 C 0.51831(11) 1.04708(13) 0.85879(9) 0.0292(3) Uani 1 1 d . . . . .
H23 H 0.5008 1.0782 0.9009 0.035 Uiso 1 1 calc R U . . .
C24 C 0.46173(10) 0.99695(12) 0.79748(9) 0.0258(3) Uani 1 1 d . . . . .
C25 C 0.59875(9) 0.90190(13) 0.66733(9) 0.0256(3) Uani 1 1 d . . . . .
C26 C 0.55862(10) 0.95533(16) 0.58872(10) 0.0331(4) Uani 1 1 d . . . . .
H26A H 0.5008 0.9459 0.5781 0.050 Uiso 1 1 calc R U . . .
H26B H 0.5782 0.9220 0.5466 0.050 Uiso 1 1 calc R U . . .
H26C H 0.5713 1.0322 0.5914 0.050 Uiso 1 1 calc R U . . .
C27 C 0.58012(12) 0.78067(15) 0.66267(11) 0.0367(4) Uani 1 1 d . . . . .
H27A H 0.5981 0.7489 0.6190 0.055 Uiso 1 1 calc R U . . .
H27B H 0.5225 0.7699 0.6541 0.055 Uiso 1 1 calc R U . . .
H27C H 0.6079 0.7460 0.7119 0.055 Uiso 1 1 calc R U . . .
C28 C 0.68901(10) 0.91454(18) 0.67903(11) 0.0394(4) Uani 1 1 d . . . . .
H28A H 0.7028 0.9911 0.6820 0.059 Uiso 1 1 calc R U . . .
H28B H 0.7052 0.8818 0.6347 0.059 Uiso 1 1 calc R U . . .
H28C H 0.7167 0.8788 0.7278 0.059 Uiso 1 1 calc R U . . .
C29 C 0.65924(12) 1.10735(16) 0.92611(11) 0.0393(4) Uani 1 1 d . . . . .
C30 C 0.7156(2) 1.0198(3) 0.9691(2) 0.0637(10) Uani 0.7 1 d . . P A 1
H30A H 0.7404 0.9831 0.9318 0.096 Uiso 0.7 1 calc R U P A 1
H30B H 0.6854 0.9677 0.9920 0.096 Uiso 0.7 1 calc R U P A 1
H30C H 0.7571 1.0525 1.0108 0.096 Uiso 0.7 1 calc R U P A 1
C31 C 0.7013(3) 1.1918(4) 0.8945(2) 0.0794(14) Uani 0.7 1 d . . P A 1
H31A H 0.7284 1.1602 0.8570 0.119 Uiso 0.7 1 calc R U P A 1
H31B H 0.7408 1.2257 0.9374 0.119 Uiso 0.7 1 calc R U P A 1
H31C H 0.6630 1.2460 0.8678 0.119 Uiso 0.7 1 calc R U P A 1
C32 C 0.6190(2) 1.1574(3) 0.9880(2) 0.0567(9) Uani 0.7 1 d . . P A 1
H32A H 0.6598 1.1909 1.0301 0.085 Uiso 0.7 1 calc R U P A 1
H32B H 0.5917 1.1008 1.0101 0.085 Uiso 0.7 1 calc R U P A 1
H32C H 0.5802 1.2119 0.9627 0.085 Uiso 0.7 1 calc R U P A 1
C33 C 0.38107(11) 0.99434(13) 0.80644(10) 0.0306(4) Uani 1 1 d . . . . .
H33 H 0.3716 1.0324 0.8501 0.037 Uiso 1 1 calc R U . . .
C34 C 0.24396(11) 0.94979(17) 0.78278(12) 0.0413(4) Uani 1 1 d . . . . .
H34A H 0.2056 0.9938 0.7441 0.050 Uiso 1 1 calc R U . . .
H34B H 0.2503 0.9822 0.8354 0.050 Uiso 1 1 calc R U . . .
C35 C 0.21382(12) 0.83631(18) 0.78251(12) 0.0431(5) Uani 1 1 d . . . . .
H35A H 0.2500 0.7947 0.8247 0.052 Uiso 1 1 calc R U . . .
H35B H 0.1603 0.8369 0.7932 0.052 Uiso 1 1 calc R U . . .
C36 C 0.13090(12) 0.78659(18) 0.65239(14) 0.0479(5) Uani 1 1 d . . . . .
H36A H 0.0932 0.7476 0.6757 0.072 Uiso 1 1 calc R U . . .
H36B H 0.1327 0.7527 0.6025 0.072 Uiso 1 1 calc R U . . .
H36C H 0.1136 0.8615 0.6430 0.072 Uiso 1 1 calc R U . . .
C30A C 0.7492(4) 1.1070(6) 0.9132(4) 0.0445(16) Uani 0.3 1 d . . P A 2
H30D H 0.7848 1.1463 0.9561 0.067 Uiso 0.3 1 calc R U P A 2
H30E H 0.7489 1.1417 0.8631 0.067 Uiso 0.3 1 calc R U P A 2
H30F H 0.7678 1.0327 0.9125 0.067 Uiso 0.3 1 calc R U P A 2
C31A C 0.6404(5) 1.2335(6) 0.9228(5) 0.0534(19) Uani 0.3 1 d . . P A 2
H31D H 0.5867 1.2453 0.9300 0.080 Uiso 0.3 1 calc R U P A 2
H31E H 0.6435 1.2622 0.8717 0.080 Uiso 0.3 1 calc R U P A 2
H31F H 0.6794 1.2703 0.9646 0.080 Uiso 0.3 1 calc R U P A 2
C32A C 0.6644(5) 1.0630(9) 1.0034(4) 0.065(2) Uani 0.3 1 d . . P A 2
H32D H 0.6154 1.0795 1.0195 0.097 Uiso 0.3 1 calc R U P A 2
H32E H 0.7101 1.0945 1.0411 0.097 Uiso 0.3 1 calc R U P A 2
H32F H 0.6711 0.9848 1.0019 0.097 Uiso 0.3 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 O2 2.0196(11) . ?
Zn1 O1 2.0431(11) . ?
Zn1 N3 2.0593(14) . ?
Zn1 N1 2.0841(14) . ?
Zn1 N2 2.3117(15) . ?
Zn1 N4 2.3686(15) . ?
O1 C1 1.2926(19) . ?
N1 C15 1.279(2) . ?
N1 C16 1.4632(19) . ?
C1 C6 1.428(2) . ?
C1 C2 1.445(2) . ?
O2 C19 1.2939(19) . ?
N2 C18 1.463(3) . ?
N2 C17 1.465(2) . ?
N2 H2 1.0000 . ?
C2 C3 1.379(2) . ?
C2 C7 1.540(2) . ?
N3 C33 1.281(2) . ?
N3 C34 1.464(2) . ?
C3 C4 1.413(2) . ?
C3 H3 0.9500 . ?
N4 C36 1.442(3) . ?
N4 C35 1.491(3) . ?
N4 H4 1.0000 . ?
C4 C5 1.372(2) . ?
C4 C11 1.532(2) . ?
C5 C6 1.412(2) . ?
C5 H5 0.9500 . ?
C6 C15 1.443(2) . ?
C7 C10 1.530(2) . ?
C7 C8 1.536(2) . ?
C7 C9 1.542(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.527(3) . ?
C11 C12 1.531(3) . ?
C11 C13 1.534(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.518(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.431(2) . ?
C19 C20 1.444(2) . ?
C20 C21 1.380(2) . ?
C20 C25 1.536(2) . ?
C21 C22 1.412(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(3) . ?
C22 C29 1.533(2) . ?
C23 C24 1.410(2) . ?
C23 H23 0.9500 . ?
C24 C33 1.444(2) . ?
C25 C28 1.533(2) . ?
C25 C26 1.536(2) . ?
C25 C27 1.540(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32A 1.449(8) . ?
C29 C31 1.465(4) . ?
C29 C30 1.531(4) . ?
C29 C32 1.560(4) . ?
C29 C31A 1.602(8) . ?
C29 C30A 1.629(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 C35 1.505(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?

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 95.76(5) . . ?
O2 Zn1 N3 88.29(5) . . ?
O1 Zn1 N3 100.79(5) . . ?
O2 Zn1 N1 100.65(5) . . ?
O1 Zn1 N1 86.87(5) . . ?
N3 Zn1 N1 167.66(5) . . ?
O2 Zn1 N2 89.74(5) . . ?
O1 Zn1 N2 164.74(5) . . ?
N3 Zn1 N2 93.57(6) . . ?
N1 Zn1 N2 78.11(6) . . ?
O2 Zn1 N4 165.76(5) . . ?
O1 Zn1 N4 81.79(5) . . ?
N3 Zn1 N4 78.47(6) . . ?
N1 Zn1 N4 93.24(6) . . ?
N2 Zn1 N4 96.21(6) . . ?
C1 O1 Zn1 127.17(9) . . ?
C15 N1 C16 118.39(14) . . ?
C15 N1 Zn1 124.32(11) . . ?
C16 N1 Zn1 115.47(11) . . ?
O1 C1 C6 122.55(14) . . ?
O1 C1 C2 120.97(13) . . ?
C6 C1 C2 116.48(14) . . ?
C19 O2 Zn1 127.54(10) . . ?
C18 N2 C17 112.16(16) . . ?
C18 N2 Zn1 113.24(13) . . ?
C17 N2 Zn1 103.00(10) . . ?
C18 N2 H2 109.4 . . ?
C17 N2 H2 109.4 . . ?
Zn1 N2 H2 109.4 . . ?
C3 C2 C1 118.82(14) . . ?
C3 C2 C7 121.87(14) . . ?
C1 C2 C7 119.30(14) . . ?
C33 N3 C34 119.45(15) . . ?
C33 N3 Zn1 124.21(11) . . ?
C34 N3 Zn1 115.44(12) . . ?
C2 C3 C4 124.87(14) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C36 N4 C35 113.99(16) . . ?
C36 N4 Zn1 124.85(13) . . ?
C35 N4 Zn1 102.99(11) . . ?
C36 N4 H4 104.3 . . ?
C35 N4 H4 104.3 . . ?
Zn1 N4 H4 104.3 . . ?
C5 C4 C3 116.11(15) . . ?
C5 C4 C11 123.51(15) . . ?
C3 C4 C11 120.37(14) . . ?
C4 C5 C6 122.31(14) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 121.21(14) . . ?
C5 C6 C15 115.35(14) . . ?
C1 C6 C15 123.41(14) . . ?
C10 C7 C8 107.66(14) . . ?
C10 C7 C2 112.02(14) . . ?
C8 C7 C2 111.01(13) . . ?
C10 C7 C9 107.35(14) . . ?
C8 C7 C9 108.95(16) . . ?
C2 C7 C9 109.72(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 108.30(17) . . ?
C14 C11 C4 109.30(17) . . ?
C12 C11 C4 112.34(15) . . ?
C14 C11 C13 109.64(19) . . ?
C12 C11 C13 107.33(17) . . ?
C4 C11 C13 109.88(14) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 127.55(15) . . ?
N1 C15 H15 116.2 . . ?
C6 C15 H15 116.2 . . ?
N1 C16 C17 108.00(14) . . ?
N1 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
N1 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 C16 109.08(14) . . ?
N2 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
N2 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C24 122.44(14) . . ?
O2 C19 C20 120.56(14) . . ?
C24 C19 C20 116.99(14) . . ?
C21 C20 C19 118.81(14) . . ?
C21 C20 C25 121.46(14) . . ?
C19 C20 C25 119.73(13) . . ?
C20 C21 C22 124.41(16) . . ?
C20 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C23 C22 C21 116.63(15) . . ?
C23 C22 C29 122.72(16) . . ?
C21 C22 C29 120.65(16) . . ?
C22 C23 C24 122.45(15) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C19 120.68(15) . . ?
C23 C24 C33 115.74(15) . . ?
C19 C24 C33 123.56(15) . . ?
C28 C25 C20 112.22(14) . . ?
C28 C25 C26 107.18(14) . . ?
C20 C25 C26 110.12(13) . . ?
C28 C25 C27 107.50(15) . . ?
C20 C25 C27 110.22(13) . . ?
C26 C25 C27 109.50(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 112.4(3) . . ?
C32A C29 C22 114.4(4) . . ?
C31 C29 C22 110.4(2) . . ?
C30 C29 C22 107.35(19) . . ?
C31 C29 C32 109.2(3) . . ?
C30 C29 C32 106.3(2) . . ?
C22 C29 C32 111.08(19) . . ?
C32A C29 C31A 111.9(6) . . ?
C22 C29 C31A 108.1(3) . . ?
C32A C29 C30A 106.9(5) . . ?
C22 C29 C30A 113.8(3) . . ?
C31A C29 C30A 101.0(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C24 127.45(15) . . ?
N3 C33 H33 116.3 . . ?
C24 C33 H33 116.3 . . ?
N3 C34 C35 108.03(15) . . ?
N3 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
N3 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N4 C35 C34 110.87(16) . . ?
N4 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18A O2 0.98 2.61 3.221(2) 120.3 .
C18 H18A O2 0.98 2.61 3.221(2) 120.3 .

_refine_diff_density_max         0.832
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_Zn_6_2
_database_code_depnum_ccdc_archive 'CCDC 1844409'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-10-17 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         ?
_chemical_formula_sum            'C22 H30 N4 O2 Zn'
_chemical_formula_weight         447.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

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

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

_cell_length_a                   24.06310(10)
_cell_length_b                   24.06310(10)
_cell_length_c                   7.46520(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4322.60(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13108
_cell_measurement_theta_min      3.6780
_cell_measurement_theta_max      72.9060

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    1.774
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_T_min  0.86251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_reflns_number            29566
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         70.060
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4104
_reflns_number_gt                4031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    Sir2004
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+0.7222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1737 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4104
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.57401(2) 0.23897(2) 0.47463(4) 0.01810(8) Uani 1 1 d . . . . .
O1 O 0.60558(7) 0.29225(8) 0.6556(2) 0.0302(4) Uani 1 1 d . . . . .
N1 N 0.65136(7) 0.24190(8) 0.3486(3) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.65540(9) 0.31085(9) 0.6793(3) 0.0222(4) Uani 1 1 d . . . . .
O2 O 0.56095(6) 0.16820(7) 0.5940(2) 0.0255(3) Uani 1 1 d . . . . .
N2 N 0.55307(8) 0.20930(8) 0.1975(3) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.66697(10) 0.34388(10) 0.8327(4) 0.0286(5) Uani 1 1 d . . . . .
H2 H 0.6377 0.3515 0.9147 0.034 Uiso 1 1 calc R U . . .
N3 N 0.49521(7) 0.26900(7) 0.5199(3) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.71889(11) 0.36528(10) 0.8670(3) 0.0294(5) Uani 1 1 d . . . . .
H3 H 0.7248 0.3871 0.9713 0.035 Uiso 1 1 calc R U . . .
N4 N 0.45705(9) 0.36588(9) 0.7586(3) 0.0261(4) Uani 1 1 d . . . . .
C4 C 0.76289(10) 0.35526(10) 0.7504(4) 0.0283(5) Uani 1 1 d . . . . .
H4 H 0.7988 0.3700 0.7744 0.034 Uiso 1 1 calc R U . . .
C5 C 0.75357(9) 0.32368(9) 0.5996(3) 0.0246(5) Uani 1 1 d . . . . .
H5 H 0.7835 0.3169 0.5195 0.029 Uiso 1 1 calc R U . . .
C6 C 0.70064(9) 0.30092(8) 0.5603(3) 0.0202(4) Uani 1 1 d . . . . .
C7 C 0.69516(9) 0.26822(9) 0.3996(3) 0.0218(4) Uani 1 1 d . . . . .
H7 H 0.7269 0.2659 0.3241 0.026 Uiso 1 1 calc R U . . .
C8 C 0.65516(10) 0.21094(11) 0.1785(4) 0.0312(5) Uani 1 1 d . . . . .
H8A H 0.6883 0.1866 0.1798 0.037 Uiso 1 1 calc R U . . .
H8B H 0.6588 0.2372 0.0771 0.037 Uiso 1 1 calc R U . . .
C9 C 0.60300(10) 0.17624(10) 0.1564(3) 0.0270(5) Uani 1 1 d . . . . .
H9A H 0.6007 0.1623 0.0318 0.032 Uiso 1 1 calc R U . . .
H9B H 0.6047 0.1437 0.2375 0.032 Uiso 1 1 calc R U . . .
C10 C 0.54438(12) 0.25353(11) 0.0648(3) 0.0357(6) Uani 1 1 d . . . . .
H10A H 0.5738 0.2814 0.0766 0.053 Uiso 1 1 calc R U . . .
H10B H 0.5082 0.2711 0.0853 0.053 Uiso 1 1 calc R U . . .
H10C H 0.5453 0.2376 -0.0559 0.053 Uiso 1 1 calc R U . . .
C11 C 0.50420(10) 0.17227(12) 0.1998(4) 0.0327(6) Uani 1 1 d . . . . .
H11A H 0.4715 0.1932 0.2391 0.049 Uiso 1 1 calc R U . . .
H11B H 0.5109 0.1414 0.2826 0.049 Uiso 1 1 calc R U . . .
H11C H 0.4977 0.1576 0.0791 0.049 Uiso 1 1 calc R U . . .
C12 C 0.51460(9) 0.15166(9) 0.6665(3) 0.0205(4) Uani 1 1 d . . . . .
C13 C 0.51108(10) 0.09667(11) 0.7347(3) 0.0282(5) Uani 1 1 d . . . . .
H13 H 0.5421 0.0726 0.7214 0.034 Uiso 1 1 calc R U . . .
C14 C 0.46435(11) 0.07714(10) 0.8194(3) 0.0296(5) Uani 1 1 d . . . . .
H14 H 0.4638 0.0401 0.8635 0.036 Uiso 1 1 calc R U . . .
C15 C 0.41760(10) 0.11077(11) 0.8417(3) 0.0277(5) Uani 1 1 d . . . . .
H15 H 0.3857 0.0975 0.9033 0.033 Uiso 1 1 calc R U . . .
C16 C 0.41888(9) 0.16356(10) 0.7722(3) 0.0234(4) Uani 1 1 d . . . . .
H16 H 0.3870 0.1864 0.7851 0.028 Uiso 1 1 calc R U . . .
C17 C 0.46586(9) 0.18530(9) 0.6820(3) 0.0192(4) Uani 1 1 d . . . . .
C18 C 0.45949(8) 0.24081(9) 0.6098(3) 0.0193(4) Uani 1 1 d . . . . .
H18 H 0.4248 0.2584 0.6314 0.023 Uiso 1 1 calc R U . . .
C19 C 0.47820(9) 0.32486(9) 0.4626(3) 0.0247(4) Uani 1 1 d . . . . .
H19A H 0.4375 0.3254 0.4423 0.030 Uiso 1 1 calc R U . . .
H19B H 0.4967 0.3340 0.3478 0.030 Uiso 1 1 calc R U . . .
C20 C 0.49323(10) 0.36841(10) 0.6020(4) 0.0274(5) Uani 1 1 d . . . . .
H20A H 0.5322 0.3628 0.6402 0.033 Uiso 1 1 calc R U . . .
H20B H 0.4905 0.4058 0.5473 0.033 Uiso 1 1 calc R U . . .
C21 C 0.48322(13) 0.39114(13) 0.9129(4) 0.0406(7) Uani 1 1 d . . . . .
H21A H 0.4910 0.4303 0.8874 0.061 Uiso 1 1 calc R U . . .
H21B H 0.5181 0.3717 0.9394 0.061 Uiso 1 1 calc R U . . .
H21C H 0.4583 0.3885 1.0163 0.061 Uiso 1 1 calc R U . . .
C22 C 0.40435(12) 0.39323(14) 0.7226(4) 0.0392(6) Uani 1 1 d . . . . .
H22A H 0.3797 0.3888 0.8262 0.059 Uiso 1 1 calc R U . . .
H22B H 0.3870 0.3764 0.6169 0.059 Uiso 1 1 calc R U . . .
H22C H 0.4108 0.4329 0.7006 0.059 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 1.9476(16) . ?
Zn1 O1 2.0112(17) . ?
Zn1 N3 2.0574(17) . ?
Zn1 N1 2.0865(18) . ?
Zn1 N2 2.2460(19) . ?
O1 C1 1.292(3) . ?
N1 C7 1.287(3) . ?
N1 C8 1.475(3) . ?
C1 C2 1.422(3) . ?
C1 C6 1.425(3) . ?
O2 C12 1.302(3) . ?
N2 C10 1.469(3) . ?
N2 C9 1.473(3) . ?
N2 C11 1.476(3) . ?
C2 C3 1.375(3) . ?
C2 H2 0.9500 . ?
N3 C18 1.284(3) . ?
N3 C19 1.469(3) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
N4 C21 1.447(3) . ?
N4 C22 1.454(3) . ?
N4 C20 1.459(3) . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.517(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.421(3) . ?
C12 C17 1.430(3) . ?
C13 C14 1.373(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.449(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.520(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 108.12(8) . . ?
O2 Zn1 N3 94.77(7) . . ?
O1 Zn1 N3 90.79(7) . . ?
O2 Zn1 N1 112.32(7) . . ?
O1 Zn1 N1 86.81(7) . . ?
N3 Zn1 N1 152.19(8) . . ?
O2 Zn1 N2 96.16(7) . . ?
O1 Zn1 N2 154.97(8) . . ?
N3 Zn1 N2 93.23(7) . . ?
N1 Zn1 N2 78.20(7) . . ?
C1 O1 Zn1 131.55(16) . . ?
C7 N1 C8 116.87(19) . . ?
C7 N1 Zn1 127.87(16) . . ?
C8 N1 Zn1 115.24(14) . . ?
O1 C1 C2 119.1(2) . . ?
O1 C1 C6 124.4(2) . . ?
C2 C1 C6 116.5(2) . . ?
C12 O2 Zn1 126.56(14) . . ?
C10 N2 C9 111.5(2) . . ?
C10 N2 C11 109.4(2) . . ?
C9 N2 C11 109.04(19) . . ?
C10 N2 Zn1 115.00(15) . . ?
C9 N2 Zn1 100.40(14) . . ?
C11 N2 Zn1 111.11(15) . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C18 N3 C19 116.70(18) . . ?
C18 N3 Zn1 121.15(15) . . ?
C19 N3 Zn1 122.02(14) . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C21 N4 C22 109.7(2) . . ?
C21 N4 C20 111.1(2) . . ?
C22 N4 C20 110.7(2) . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C7 117.8(2) . . ?
C1 C6 C7 122.7(2) . . ?
N1 C7 C6 126.1(2) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
N1 C8 C9 108.69(19) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 110.79(19) . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C13 119.0(2) . . ?
O2 C12 C17 124.3(2) . . ?
C13 C12 C17 116.7(2) . . ?
C14 C13 C12 122.2(2) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C17 122.7(2) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C12 119.0(2) . . ?
C16 C17 C18 115.7(2) . . ?
C12 C17 C18 125.35(19) . . ?
N3 C18 C17 127.65(19) . . ?
N3 C18 H18 116.2 . . ?
C17 C18 H18 116.2 . . ?
N3 C19 C20 111.4(2) . . ?
N3 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C19 112.20(19) . . ?
N4 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
N4 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
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 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.170
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_Mg_3_2
_database_code_depnum_ccdc_archive 'CCDC 1844412'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C22 H26 Cl4 Mg N4 O2), C7 H8'
_chemical_formula_sum            'C51 H60 Cl8 Mg2 N8 O4'
_chemical_formula_weight         1181.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   39.731(4)
_cell_length_b                   11.9213(9)
_cell_length_c                   23.8229(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.266(8)
_cell_angle_gamma                90
_cell_volume                     11136.4(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3487
_cell_measurement_theta_min      3.6230
_cell_measurement_theta_max      22.9910

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             4912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    0.479
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.966
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -17 0 0.0656
-1 17 -1 0.0914
11 1 -34 0.1131
-11 1 34 0.1544
54 1 3 0.0324
-55 0 1 0.0380
56 -1 -4 0.0347
-41 5 24 0.1003
9 -6 -31 0.1236
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0237 -16.9954 0.0086 -0.0707 0.9412 0.3632
-1.0243 16.9957 -1.0073 0.0656 -0.9524 -0.3357
10.9734 1.0125 -33.9550 0.0284 -0.4183 0.9224
-10.9763 0.9870 33.9541 -0.0180 0.3077 -0.9650
53.9768 1.0125 3.0112 0.9931 0.0540 -0.0635
-54.9754 -0.0142 0.9831 -0.9854 -0.0662 -0.0687
55.9745 -0.9844 -3.9786 0.9827 0.0895 0.1733
-40.9748 4.9813 23.9560 -0.5888 -0.0669 -0.7976
8.9860 -5.9871 -30.9559 -0.0287 -0.0007 0.9876
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.925
_oxdiff_exptl_absorpt_empirical_full_max 1.078
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(11)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            38040
_diffrn_reflns_av_unetI/netI     0.1517
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.287
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10155
_reflns_number_gt                4886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
the asymmetric unit contains two independent Mg complex molecules 
and two solevnt molecules of toluene. One toluene is disordered over a 
centre of inversion while the other over a two fold axis. 
Both molecules were rifined with 50% occupation, geometric constraints and ADP restraints. 
Two ligand groups in the complex molecules show disorder over two sites 
in the ratio 63:37 and 83:17. The minor part was refined using ADP restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10155
_refine_ls_number_parameters     766
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      1.000
_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
Mg1 Mg 0.37654(4) 0.86875(12) 0.34943(6) 0.0333(4) Uani 1 1 d . . . . .
Mg2 Mg 0.37477(4) 0.49058(12) 0.58547(6) 0.0306(4) Uani 1 1 d . . . . .
Cl1 Cl 0.29859(3) 0.86879(11) 0.48308(5) 0.0507(4) Uani 1 1 d . . . . .
Cl2 Cl 0.20942(3) 0.59293(11) 0.35813(5) 0.0523(4) Uani 1 1 d . . . . .
Cl3 Cl 0.45199(3) 0.55086(10) 0.39590(5) 0.0466(4) Uani 1 1 d . . . . .
Cl4 Cl 0.52993(3) 0.76716(10) 0.56595(5) 0.0551(4) Uani 1 1 d . . . . .
Cl5 Cl 0.35955(4) 0.08979(11) 0.56138(6) 0.0681(5) Uani 1 1 d . . . . .
Cl6 Cl 0.49106(4) 0.00225(11) 0.63789(6) 0.0690(5) Uani 1 1 d . . . . .
Cl7 Cl 0.38687(3) 0.51014(12) 0.78991(5) 0.0577(4) Uani 1 1 d . . . . .
Cl8 Cl 0.25711(3) 0.62958(10) 0.78760(5) 0.0467(3) Uani 1 1 d . . . . .
O1 O 0.33942(7) 0.8366(2) 0.39301(11) 0.0309(8) Uani 1 1 d . . . . .
O2 O 0.41133(7) 0.7596(2) 0.38415(11) 0.0331(8) Uani 1 1 d . . . . .
O3 O 0.37955(7) 0.3246(2) 0.58167(11) 0.0338(8) Uani 1 1 d . . . . .
O4 O 0.36767(7) 0.4939(2) 0.66600(11) 0.0342(8) Uani 1 1 d . . . . .
N1 N 0.34552(10) 0.7765(3) 0.28195(14) 0.0323(10) Uani 1 1 d . . . . .
N2 N 0.40577(10) 0.8900(4) 0.27364(15) 0.0439(11) Uani 1 1 d . . . . .
N3 N 0.40247(9) 0.9873(3) 0.40986(14) 0.0330(10) Uani 1 1 d . . . . .
N4 N 0.34364(10) 1.0592(3) 0.32921(15) 0.0427(11) Uani 1 1 d . . . . .
N5 N 0.42961(9) 0.4938(3) 0.60091(13) 0.0329(10) Uani 1 1 d . . . . .
N6 N 0.38856(10) 0.6864(3) 0.59515(16) 0.0355(10) Uani 1 1 d . . . . .
N7 N 0.32042(10) 0.5117(3) 0.56583(15) 0.0355(10) Uani 1 1 d . . . . .
N8 N 0.36311(10) 0.4759(3) 0.48206(14) 0.0352(10) Uani 1 1 d . . . . .
C1 C 0.31071(12) 0.7841(3) 0.38295(17) 0.0286(11) Uani 1 1 d . . . . .
C2 C 0.28757(12) 0.7864(3) 0.42264(17) 0.0308(12) Uani 1 1 d . . . . .
C3 C 0.25730(11) 0.7293(3) 0.41572(17) 0.0335(12) Uani 1 1 d . . . . .
H3 H 0.243003 0.732527 0.444034 0.040 Uiso 1 1 calc R U . . .
C4 C 0.24785(11) 0.6666(4) 0.36655(19) 0.0344(12) Uani 1 1 d . . . . .
C5 C 0.26789(11) 0.6659(3) 0.32533(18) 0.0324(12) Uani 1 1 d . . . . .
H5 H 0.260708 0.624883 0.291311 0.039 Uiso 1 1 calc R U . . .
C6 C 0.29887(11) 0.7242(3) 0.33190(17) 0.0265(11) Uani 1 1 d . . . . .
C7 C 0.31712(12) 0.7259(4) 0.28458(18) 0.0326(12) Uani 1 1 d . . . . .
H7 H 0.307225 0.685520 0.251667 0.039 Uiso 1 1 calc R U . . .
C8 C 0.35846(13) 0.7698(4) 0.22796(19) 0.0483(14) Uani 1 1 d . . . . .
H8A H 0.339282 0.764502 0.195921 0.058 Uiso 0.835(7) 1 calc R U P A 1
H8B H 0.373031 0.702554 0.227405 0.058 Uiso 0.835(7) 1 calc R U P A 1
H8C H 0.348682 0.830007 0.201674 0.058 Uiso 0.165(7) 1 calc R U P A 2
H8D H 0.353046 0.696200 0.209443 0.058 Uiso 0.165(7) 1 calc R U P A 2
C9 C 0.37908(16) 0.8754(6) 0.2225(2) 0.058(2) Uani 0.835(7) 1 d . . P A 1
H9A H 0.390019 0.870272 0.188059 0.070 Uiso 0.835(7) 1 calc R U P A 1
H9B H 0.363732 0.941326 0.218298 0.070 Uiso 0.835(7) 1 calc R U P A 1
C10 C 0.43132(17) 0.7996(6) 0.2741(2) 0.058(2) Uani 0.835(7) 1 d . . P A 1
H10A H 0.439200 0.797149 0.237173 0.088 Uiso 0.835(7) 1 calc R U P A 1
H10B H 0.420950 0.727461 0.281202 0.088 Uiso 0.835(7) 1 calc R U P A 1
H10C H 0.450729 0.814268 0.304137 0.088 Uiso 0.835(7) 1 calc R U P A 1
C11 C 0.42354(18) 0.9955(6) 0.2687(3) 0.066(2) Uani 0.835(7) 1 d . . P A 1
H11A H 0.434502 0.993696 0.234692 0.100 Uiso 0.835(7) 1 calc R U P A 1
H11B H 0.440904 1.006299 0.302455 0.100 Uiso 0.835(7) 1 calc R U P A 1
H11C H 0.407166 1.057578 0.265641 0.100 Uiso 0.835(7) 1 calc R U P A 1
C9A C 0.3989(7) 0.785(2) 0.2460(11) 0.028(8) Uani 0.165(7) 1 d . U P A 2
H9C H 0.408270 0.723998 0.271824 0.033 Uiso 0.165(7) 1 calc R U P A 2
H9D H 0.410124 0.782457 0.211751 0.033 Uiso 0.165(7) 1 calc R U P A 2
C10A C 0.4447(8) 0.907(3) 0.2929(13) 0.066(12) Uani 0.165(7) 1 d . U P A 2
H10D H 0.456141 0.909415 0.259388 0.099 Uiso 0.165(7) 1 calc R U P A 2
H10E H 0.453848 0.843724 0.317234 0.099 Uiso 0.165(7) 1 calc R U P A 2
H10F H 0.448767 0.976879 0.314202 0.099 Uiso 0.165(7) 1 calc R U P A 2
C11A C 0.3954(9) 0.992(3) 0.2334(12) 0.065(12) Uani 0.165(7) 1 d . U P A 2
H11D H 0.405633 0.983705 0.198809 0.098 Uiso 0.165(7) 1 calc R U P A 2
H11E H 0.403536 1.061583 0.252854 0.098 Uiso 0.165(7) 1 calc R U P A 2
H11F H 0.370507 0.994627 0.223141 0.098 Uiso 0.165(7) 1 calc R U P A 2
C12 C 0.43775(11) 0.7652(4) 0.42328(17) 0.0304(11) Uani 1 1 d . . . . .
C13 C 0.46023(11) 0.6719(3) 0.43646(16) 0.0299(11) Uani 1 1 d . . . . .
C14 C 0.48772(11) 0.6721(4) 0.47889(17) 0.0356(12) Uani 1 1 d . . . . .
H14 H 0.501566 0.607163 0.486318 0.043 Uiso 1 1 calc R U . . .
C15 C 0.49523(11) 0.7692(4) 0.51122(17) 0.0347(13) Uani 1 1 d . . . . .
C16 C 0.47551(11) 0.8626(4) 0.50018(17) 0.0352(12) Uani 1 1 d . . . . .
H16 H 0.480909 0.928311 0.522380 0.042 Uiso 1 1 calc R U . . .
C17 C 0.44731(11) 0.8627(3) 0.45634(17) 0.0296(11) Uani 1 1 d . . . . .
C18 C 0.42788(11) 0.9658(4) 0.44875(18) 0.0355(12) Uani 1 1 d . . . . .
H18 H 0.434708 1.023896 0.475483 0.043 Uiso 1 1 calc R U . . .
C19 C 0.38751(11) 1.1005(4) 0.41193(19) 0.0452(14) Uani 1 1 d . . . . .
H19A H 0.398950 1.153117 0.388945 0.054 Uiso 1 1 calc R U . . .
H19B H 0.391063 1.127927 0.451670 0.054 Uiso 1 1 calc R U . . .
C20 C 0.34976(12) 1.0965(4) 0.3890(2) 0.0499(15) Uani 1 1 d . . . . .
H20A H 0.338392 1.044251 0.412256 0.060 Uiso 1 1 calc R U . . .
H20B H 0.339751 1.171914 0.391723 0.060 Uiso 1 1 calc R U . . .
C21 C 0.35132(14) 1.1511(4) 0.2925(2) 0.0723(19) Uani 1 1 d . . . . .
H21A H 0.348345 1.125273 0.252994 0.109 Uiso 1 1 calc R U . . .
H21B H 0.374926 1.175737 0.304411 0.109 Uiso 1 1 calc R U . . .
H21C H 0.335820 1.213979 0.295644 0.109 Uiso 1 1 calc R U . . .
C22 C 0.30695(12) 1.0349(4) 0.3132(2) 0.0621(18) Uani 1 1 d . . . . .
H22A H 0.293788 1.103420 0.316466 0.093 Uiso 1 1 calc R U . . .
H22B H 0.300242 0.977251 0.338536 0.093 Uiso 1 1 calc R U . . .
H22C H 0.302438 1.007843 0.273817 0.093 Uiso 1 1 calc R U . . .
C23 C 0.40499(12) 0.2569(4) 0.59074(16) 0.0320(12) Uani 1 1 d . . . . .
C24 C 0.40045(12) 0.1389(4) 0.58454(18) 0.0409(13) Uani 1 1 d . . . . .
C25 C 0.42630(14) 0.0626(4) 0.59784(18) 0.0476(15) Uani 1 1 d . . . . .
H25 H 0.421757 -0.015465 0.593816 0.057 Uiso 1 1 calc R U . . .
C26 C 0.45910(13) 0.1002(4) 0.61718(18) 0.0411(13) Uani 1 1 d . . . . .
C27 C 0.46552(12) 0.2127(4) 0.62084(17) 0.0408(13) Uani 1 1 d . . . . .
H27 H 0.488251 0.237865 0.632595 0.049 Uiso 1 1 calc R U . . .
C28 C 0.43925(12) 0.2924(4) 0.60759(17) 0.0326(12) Uani 1 1 d . . . . .
C29 C 0.44910(12) 0.4087(4) 0.61136(16) 0.0351(12) Uani 1 1 d . . . . .
H29 H 0.472680 0.423704 0.622900 0.042 Uiso 1 1 calc R U . . .
C30 C 0.44612(12) 0.6040(4) 0.6091(2) 0.0435(14) Uani 1 1 d . . . . .
H30A H 0.451714 0.632462 0.572683 0.052 Uiso 0.634(8) 1 calc R U P B 1
H30B H 0.467446 0.598765 0.636929 0.052 Uiso 0.634(8) 1 calc R U P B 1
H30C H 0.467391 0.603362 0.592442 0.052 Uiso 0.366(8) 1 calc R U P B 2
H30D H 0.452258 0.619428 0.650321 0.052 Uiso 0.366(8) 1 calc R U P B 2
C31 C 0.4206(2) 0.6822(6) 0.6314(4) 0.042(3) Uani 0.634(8) 1 d . . P B 1
H31A H 0.417068 0.656316 0.669532 0.050 Uiso 0.634(8) 1 calc R U P B 1
H31B H 0.430276 0.758801 0.635576 0.050 Uiso 0.634(8) 1 calc R U P B 1
C32 C 0.3635(2) 0.7532(6) 0.6197(4) 0.049(3) Uani 0.634(8) 1 d . . P B 1
H32A H 0.359164 0.717908 0.654998 0.073 Uiso 0.634(8) 1 calc R U P B 1
H32B H 0.342173 0.757082 0.592589 0.073 Uiso 0.634(8) 1 calc R U P B 1
H32C H 0.372405 0.829099 0.627867 0.073 Uiso 0.634(8) 1 calc R U P B 1
C33 C 0.3927(2) 0.7512(6) 0.5407(3) 0.051(3) Uani 0.634(8) 1 d . . P B 1
H33A H 0.403895 0.823231 0.551027 0.077 Uiso 0.634(8) 1 calc R U P B 1
H33B H 0.370202 0.764512 0.518030 0.077 Uiso 0.634(8) 1 calc R U P B 1
H33C H 0.406642 0.707066 0.518402 0.077 Uiso 0.634(8) 1 calc R U P B 1
C31A C 0.4234(4) 0.6938(10) 0.5821(6) 0.041(5) Uani 0.366(8) 1 d . . P B 2
H31C H 0.433163 0.767480 0.595022 0.049 Uiso 0.366(8) 1 calc R U P B 2
H31D H 0.422381 0.689792 0.540357 0.049 Uiso 0.366(8) 1 calc R U P B 2
C32A C 0.3911(4) 0.7151(11) 0.6600(5) 0.049(5) Uani 0.366(8) 1 d . . P B 2
H32D H 0.402140 0.788344 0.667673 0.073 Uiso 0.366(8) 1 calc R U P B 2
H32E H 0.404659 0.657481 0.682741 0.073 Uiso 0.366(8) 1 calc R U P B 2
H32F H 0.368196 0.717523 0.670176 0.073 Uiso 0.366(8) 1 calc R U P B 2
C33A C 0.3660(4) 0.7635(10) 0.5670(7) 0.051(5) Uani 0.366(8) 1 d . . P B 2
H33D H 0.373632 0.839528 0.578408 0.076 Uiso 0.366(8) 1 calc R U P B 2
H33E H 0.343262 0.750784 0.576692 0.076 Uiso 0.366(8) 1 calc R U P B 2
H33F H 0.365108 0.754994 0.525856 0.076 Uiso 0.366(8) 1 calc R U P B 2
C34 C 0.34272(11) 0.5215(3) 0.69081(17) 0.0278(11) Uani 1 1 d . . . . .
C35 C 0.34672(11) 0.5340(4) 0.75103(18) 0.0334(12) Uani 1 1 d . . . . .
C36 C 0.32122(12) 0.5648(4) 0.77995(18) 0.0350(12) Uani 1 1 d . . . . .
H36 H 0.325547 0.571812 0.820196 0.042 Uiso 1 1 calc R U . . .
C37 C 0.28888(11) 0.5859(3) 0.75002(18) 0.0329(12) Uani 1 1 d . . . . .
C38 C 0.28274(12) 0.5728(3) 0.69214(18) 0.0335(12) Uani 1 1 d . . . . .
H38 H 0.260467 0.585825 0.671884 0.040 Uiso 1 1 calc R U . . .
C39 C 0.30878(11) 0.5404(3) 0.66247(17) 0.0295(11) Uani 1 1 d . . . . .
C40 C 0.30016(12) 0.5292(4) 0.60071(19) 0.0366(13) Uani 1 1 d . . . . .
H40 H 0.276701 0.535874 0.585035 0.044 Uiso 1 1 calc R U . . .
C41 C 0.30537(12) 0.5010(4) 0.50508(17) 0.0518(15) Uani 1 1 d . . . . .
H41A H 0.303024 0.575868 0.486926 0.062 Uiso 1 1 calc R U . . .
H41B H 0.282461 0.466393 0.501391 0.062 Uiso 1 1 calc R U . . .
C42 C 0.32860(12) 0.4286(4) 0.47678(18) 0.0468(14) Uani 1 1 d . . . . .
H42A H 0.329890 0.352971 0.494201 0.056 Uiso 1 1 calc R U . . .
H42B H 0.318982 0.420395 0.435996 0.056 Uiso 1 1 calc R U . . .
C43 C 0.38584(13) 0.3935(4) 0.46215(18) 0.0514(15) Uani 1 1 d . . . . .
H43A H 0.378794 0.380772 0.421313 0.077 Uiso 1 1 calc R U . . .
H43B H 0.384644 0.322807 0.482705 0.077 Uiso 1 1 calc R U . . .
H43C H 0.409294 0.421883 0.469115 0.077 Uiso 1 1 calc R U . . .
C44 C 0.36259(13) 0.5749(4) 0.44518(17) 0.0496(15) Uani 1 1 d . . . . .
H44A H 0.385882 0.603045 0.446520 0.074 Uiso 1 1 calc R U . . .
H44B H 0.348438 0.633464 0.458426 0.074 Uiso 1 1 calc R U . . .
H44C H 0.353109 0.554203 0.406012 0.074 Uiso 1 1 calc R U . . .
C51 C 0.4934(3) 0.4669(5) 0.2550(7) 0.062(4) Uani 0.5 1 d DG U P C -1
C52 C 0.5226(2) 0.4374(6) 0.2332(6) 0.059(4) Uani 0.5 1 d G U P C -1
H52 H 0.536824 0.494029 0.221540 0.071 Uiso 0.5 1 calc R U P C -1
C53 C 0.5310(2) 0.3250(7) 0.2285(4) 0.067(5) Uani 0.5 1 d G U P C -1
H53 H 0.550942 0.304770 0.213562 0.080 Uiso 0.5 1 calc R U P C -1
C54 C 0.5102(3) 0.2421(5) 0.2455(7) 0.077(5) Uani 0.5 1 d G U P C -1
H54 H 0.515934 0.165259 0.242289 0.092 Uiso 0.5 1 calc R U P C -1
C55 C 0.4810(3) 0.2716(6) 0.2673(6) 0.070(5) Uani 0.5 1 d G U P C -1
H55 H 0.466809 0.215006 0.278995 0.084 Uiso 0.5 1 calc R U P C -1
C56 C 0.4726(2) 0.3841(7) 0.2721(5) 0.051(4) Uani 0.5 1 d G U P C -1
H56 H 0.452691 0.404264 0.286974 0.061 Uiso 0.5 1 calc R U P C -1
C57 C 0.4818(3) 0.5808(10) 0.2544(6) 0.110(6) Uani 0.5 1 d D U P C -1
H57A H 0.495041 0.626714 0.231734 0.164 Uiso 0.5 1 calc R U P C -1
H57B H 0.484695 0.609614 0.293371 0.164 Uiso 0.5 1 calc R U P C -1
H57C H 0.457593 0.583813 0.237557 0.164 Uiso 0.5 1 calc R U P C -1
C61 C 0.2699(4) 0.2244(13) 0.5369(4) 0.090(5) Uani 0.5 1 d DG U P D -2
C62 C 0.2429(4) 0.2988(13) 0.5365(4) 0.146(8) Uani 0.5 1 d G U P D -2
H62 H 0.237983 0.328558 0.571220 0.175 Uiso 0.5 1 calc R U P D -2
C63 C 0.2232(4) 0.3296(10) 0.4852(6) 0.091(6) Uani 0.5 1 d G U P D -2
H63 H 0.204768 0.380432 0.484936 0.109 Uiso 0.5 1 calc R U P D -2
C64 C 0.2305(3) 0.2861(10) 0.4344(4) 0.111(6) Uani 0.5 1 d G U P D -2
H64 H 0.216980 0.307112 0.399345 0.134 Uiso 0.5 1 calc R U P D -2
C65 C 0.2574(3) 0.2117(10) 0.4348(4) 0.099(5) Uani 0.5 1 d G U P D -2
H65 H 0.262406 0.181918 0.400038 0.119 Uiso 0.5 1 calc R U P D -2
C66 C 0.2772(3) 0.1809(10) 0.4860(5) 0.085(5) Uani 0.5 1 d G U P D -2
H66 H 0.295621 0.130043 0.486322 0.102 Uiso 0.5 1 calc R U P D -2
C67 C 0.2822(6) 0.2405(15) 0.6016(6) 0.201(9) Uani 0.5 1 d D U P D -2
H67A H 0.302403 0.193906 0.613660 0.302 Uiso 0.5 1 calc R U P D -2
H67B H 0.287974 0.319474 0.609389 0.302 Uiso 0.5 1 calc R U P D -2
H67C H 0.264000 0.218157 0.622572 0.302 Uiso 0.5 1 calc R U P D -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.973(3) . ?
Mg1 O2 1.979(3) . ?
Mg1 N3 2.157(3) . ?
Mg1 N1 2.162(3) . ?
Mg1 N2 2.313(4) . ?
Mg1 N4 2.625(4) . ?
Mg2 O4 1.984(3) . ?
Mg2 O3 1.991(3) . ?
Mg2 N7 2.149(4) . ?
Mg2 N5 2.151(4) . ?
Mg2 N6 2.401(4) . ?
Mg2 N8 2.439(3) . ?
Cl1 C2 1.740(4) . ?
Cl2 C4 1.745(4) . ?
Cl3 C13 1.739(4) . ?
Cl4 C15 1.738(4) . ?
Cl5 C24 1.732(4) . ?
Cl6 C26 1.737(4) . ?
Cl7 C35 1.734(4) . ?
Cl8 C37 1.741(5) . ?
O1 C1 1.289(5) . ?
O2 C12 1.289(4) . ?
O3 C23 1.284(5) . ?
O4 C34 1.276(5) . ?
N1 C7 1.290(5) . ?
N1 C8 1.462(6) . ?
N2 C9A 1.42(2) . ?
N2 C11 1.457(7) . ?
N2 C10 1.480(7) . ?
N2 C9 1.491(6) . ?
N2 C10A 1.55(3) . ?
N2 C11A 1.56(3) . ?
N3 C18 1.281(4) . ?
N3 C19 1.479(5) . ?
N4 C21 1.464(6) . ?
N4 C20 1.474(5) . ?
N4 C22 1.475(5) . ?
N5 C29 1.276(5) . ?
N5 C30 1.467(5) . ?
N6 C33A 1.380(13) . ?
N6 C31 1.418(8) . ?
N6 C31A 1.468(15) . ?
N6 C32 1.468(8) . ?
N6 C33 1.541(8) . ?
N6 C32A 1.570(12) . ?
N7 C40 1.264(5) . ?
N7 C41 1.480(5) . ?
N8 C43 1.464(5) . ?
N8 C42 1.469(5) . ?
N8 C44 1.469(5) . ?
C1 C2 1.421(6) . ?
C1 C6 1.424(5) . ?
C2 C3 1.369(6) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(6) . ?
C5 C6 1.400(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.435(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.519(7) . ?
C8 C9A 1.61(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9A H9C 0.9900 . ?
C9A H9D 0.9900 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12 C17 1.421(5) . ?
C12 C13 1.429(5) . ?
C13 C14 1.364(5) . ?
C14 C15 1.395(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(5) . ?
C16 C17 1.404(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.448(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.512(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.420(6) . ?
C23 C24 1.423(6) . ?
C24 C25 1.371(6) . ?
C25 C26 1.385(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(6) . ?
C27 C28 1.409(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.440(6) . ?
C29 H29 0.9500 . ?
C30 C31A 1.480(13) . ?
C30 C31 1.536(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34 C39 1.425(5) . ?
C34 C35 1.426(5) . ?
C35 C36 1.364(6) . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(5) . ?
C38 C39 1.398(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.462(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.501(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 C57 1.433(10) . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C67 1.552(14) . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

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 100.55(13) . . ?
O1 Mg1 N3 95.36(14) . . ?
O2 Mg1 N3 85.71(12) . . ?
O1 Mg1 N1 84.68(14) . . ?
O2 Mg1 N1 104.63(13) . . ?
N3 Mg1 N1 169.49(14) . . ?
O1 Mg1 N2 160.72(13) . . ?
O2 Mg1 N2 89.64(14) . . ?
N3 Mg1 N2 101.74(15) . . ?
N1 Mg1 N2 76.88(15) . . ?
O1 Mg1 N4 82.67(13) . . ?
O2 Mg1 N4 159.81(12) . . ?
N3 Mg1 N4 74.12(12) . . ?
N1 Mg1 N4 95.50(12) . . ?
N2 Mg1 N4 93.43(15) . . ?
O4 Mg2 O3 95.37(13) . . ?
O4 Mg2 N7 85.07(14) . . ?
O3 Mg2 N7 101.91(14) . . ?
O4 Mg2 N5 97.59(13) . . ?
O3 Mg2 N5 85.64(14) . . ?
N7 Mg2 N5 171.77(15) . . ?
O4 Mg2 N6 87.33(13) . . ?
O3 Mg2 N6 161.57(15) . . ?
N7 Mg2 N6 96.47(14) . . ?
N5 Mg2 N6 75.94(14) . . ?
O4 Mg2 N8 160.90(14) . . ?
O3 Mg2 N8 83.49(12) . . ?
N7 Mg2 N8 76.57(14) . . ?
N5 Mg2 N8 101.32(14) . . ?
N6 Mg2 N8 99.80(13) . . ?
C1 O1 Mg1 135.3(3) . . ?
C12 O2 Mg1 134.5(3) . . ?
C23 O3 Mg2 134.0(3) . . ?
C34 O4 Mg2 134.0(3) . . ?
C7 N1 C8 116.8(4) . . ?
C7 N1 Mg1 126.9(3) . . ?
C8 N1 Mg1 116.3(3) . . ?
C11 N2 C10 106.8(5) . . ?
C11 N2 C9 109.0(4) . . ?
C10 N2 C9 108.5(4) . . ?
C9A N2 C10A 110.8(17) . . ?
C9A N2 C11A 112.8(16) . . ?
C10A N2 C11A 103.5(19) . . ?
C9A N2 Mg1 100.6(11) . . ?
C11 N2 Mg1 117.9(4) . . ?
C10 N2 Mg1 110.2(3) . . ?
C9 N2 Mg1 104.2(3) . . ?
C10A N2 Mg1 112.6(12) . . ?
C11A N2 Mg1 116.7(14) . . ?
C18 N3 C19 115.6(3) . . ?
C18 N3 Mg1 126.0(3) . . ?
C19 N3 Mg1 117.9(2) . . ?
C21 N4 C20 109.4(4) . . ?
C21 N4 C22 106.5(3) . . ?
C20 N4 C22 108.2(4) . . ?
C21 N4 Mg1 127.7(3) . . ?
C20 N4 Mg1 94.8(2) . . ?
C22 N4 Mg1 108.7(3) . . ?
C29 N5 C30 116.2(4) . . ?
C29 N5 Mg2 125.8(3) . . ?
C30 N5 Mg2 117.2(3) . . ?
C33A N6 C31A 114.7(9) . . ?
C31 N6 C32 112.1(5) . . ?
C31 N6 C33 108.9(6) . . ?
C32 N6 C33 103.6(5) . . ?
C33A N6 C32A 105.5(9) . . ?
C31A N6 C32A 106.3(8) . . ?
C33A N6 Mg2 118.7(6) . . ?
C31 N6 Mg2 101.1(3) . . ?
C31A N6 Mg2 104.2(5) . . ?
C32 N6 Mg2 114.0(4) . . ?
C33 N6 Mg2 117.4(3) . . ?
C32A N6 Mg2 106.5(5) . . ?
C40 N7 C41 117.2(4) . . ?
C40 N7 Mg2 126.9(3) . . ?
C41 N7 Mg2 115.9(3) . . ?
C43 N8 C42 109.3(4) . . ?
C43 N8 C44 107.2(4) . . ?
C42 N8 C44 109.5(3) . . ?
C43 N8 Mg2 110.4(2) . . ?
C42 N8 Mg2 97.9(3) . . ?
C44 N8 Mg2 121.9(3) . . ?
O1 C1 C2 121.0(4) . . ?
O1 C1 C6 124.3(4) . . ?
C2 C1 C6 114.7(4) . . ?
C3 C2 C1 124.1(4) . . ?
C3 C2 Cl1 118.7(4) . . ?
C1 C2 Cl1 117.3(3) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 Cl2 121.1(3) . . ?
C3 C4 Cl2 118.7(4) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C7 117.8(4) . . ?
C1 C6 C7 121.6(4) . . ?
N1 C7 C6 127.0(4) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
N1 C8 C9 107.5(4) . . ?
N1 C8 C9A 103.7(9) . . ?
N1 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
N1 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N1 C8 H8C 111.0 . . ?
C9A C8 H8C 111.0 . . ?
N1 C8 H8D 111.0 . . ?
C9A C8 H8D 111.0 . . ?
H8C C8 H8D 109.0 . . ?
N2 C9 C8 110.4(4) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C9A C8 109.6(17) . . ?
N2 C9A H9C 109.8 . . ?
C8 C9A H9C 109.8 . . ?
N2 C9A H9D 109.8 . . ?
C8 C9A H9D 109.8 . . ?
H9C C9A H9D 108.2 . . ?
N2 C10A H10D 109.5 . . ?
N2 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
N2 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N2 C11A H11D 109.5 . . ?
N2 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
N2 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O2 C12 C17 123.9(4) . . ?
O2 C12 C13 121.8(4) . . ?
C17 C12 C13 114.4(3) . . ?
C14 C13 C12 124.0(4) . . ?
C14 C13 Cl3 118.0(3) . . ?
C12 C13 Cl3 118.0(3) . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 Cl4 121.2(3) . . ?
C14 C15 Cl4 118.4(3) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 121.5(4) . . ?
C16 C17 C18 116.1(4) . . ?
C12 C17 C18 122.4(4) . . ?
N3 C18 C17 127.0(4) . . ?
N3 C18 H18 116.5 . . ?
C17 C18 H18 116.5 . . ?
N3 C19 C20 109.8(3) . . ?
N3 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N3 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N4 C20 C19 111.0(4) . . ?
N4 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
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 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C28 123.6(4) . . ?
O3 C23 C24 121.4(4) . . ?
C28 C23 C24 115.0(4) . . ?
C25 C24 C23 123.7(4) . . ?
C25 C24 Cl5 118.6(4) . . ?
C23 C24 Cl5 117.7(4) . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 Cl6 121.4(4) . . ?
C25 C26 Cl6 118.9(4) . . ?
C26 C27 C28 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 C29 116.8(4) . . ?
C23 C28 C29 122.9(4) . . ?
N5 C29 C28 127.1(4) . . ?
N5 C29 H29 116.4 . . ?
C28 C29 H29 116.4 . . ?
N5 C30 C31A 111.2(6) . . ?
N5 C30 C31 106.5(5) . . ?
N5 C30 H30A 110.4 . . ?
C31 C30 H30A 110.4 . . ?
N5 C30 H30B 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
N5 C30 H30C 109.4 . . ?
C31A C30 H30C 109.4 . . ?
N5 C30 H30D 109.4 . . ?
C31A C30 H30D 109.4 . . ?
H30C C30 H30D 108.0 . . ?
N6 C31 C30 112.9(6) . . ?
N6 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
N6 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C31A C30 113.3(9) . . ?
N6 C31A H31C 108.9 . . ?
C30 C31A H31C 108.9 . . ?
N6 C31A H31D 108.9 . . ?
C30 C31A H31D 108.9 . . ?
H31C C31A H31D 107.7 . . ?
N6 C32A H32D 109.5 . . ?
N6 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
N6 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N6 C33A H33D 109.5 . . ?
N6 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
N6 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
O4 C34 C39 124.6(4) . . ?
O4 C34 C35 121.6(4) . . ?
C39 C34 C35 113.8(4) . . ?
C36 C35 C34 124.4(4) . . ?
C36 C35 Cl7 117.9(3) . . ?
C34 C35 Cl7 117.7(4) . . ?
C35 C36 C37 119.4(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 119.8(5) . . ?
C38 C37 Cl8 121.7(3) . . ?
C36 C37 Cl8 118.5(3) . . ?
C37 C38 C39 120.9(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C34 121.7(4) . . ?
C38 C39 C40 117.5(4) . . ?
C34 C39 C40 120.8(4) . . ?
N7 C40 C39 127.3(4) . . ?
N7 C40 H40 116.4 . . ?
C39 C40 H40 116.4 . . ?
N7 C41 C42 107.9(4) . . ?
N7 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
N7 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
N8 C42 C41 111.9(4) . . ?
N8 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
N8 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C57 121.6(8) . . ?
C56 C51 C57 118.0(8) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C67 92.7(13) . . ?
C66 C61 C67 146.7(13) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C1 C2 -173.1(3) . . . . ?
Mg1 O1 C1 C6 4.3(6) . . . . ?
O1 C1 C2 C3 -177.4(4) . . . . ?
C6 C1 C2 C3 4.9(6) . . . . ?
O1 C1 C2 Cl1 3.4(5) . . . . ?
C6 C1 C2 Cl1 -174.2(3) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
Cl1 C2 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 -2.4(6) . . . . ?
C2 C3 C4 Cl2 179.5(3) . . . . ?
C3 C4 C5 C6 2.3(6) . . . . ?
Cl2 C4 C5 C6 -179.6(3) . . . . ?
C4 C5 C6 C1 1.5(6) . . . . ?
C4 C5 C6 C7 -175.3(4) . . . . ?
O1 C1 C6 C5 177.6(4) . . . . ?
C2 C1 C6 C5 -4.9(6) . . . . ?
O1 C1 C6 C7 -5.7(6) . . . . ?
C2 C1 C6 C7 171.8(4) . . . . ?
C8 N1 C7 C6 -177.5(4) . . . . ?
Mg1 N1 C7 C6 3.4(6) . . . . ?
C5 C6 C7 N1 178.5(4) . . . . ?
C1 C6 C7 N1 1.7(7) . . . . ?
C7 N1 C8 C9 151.0(4) . . . . ?
Mg1 N1 C8 C9 -29.9(5) . . . . ?
C7 N1 C8 C9A -154.1(10) . . . . ?
Mg1 N1 C8 C9A 25.1(11) . . . . ?
C11 N2 C9 C8 -176.3(5) . . . . ?
C10 N2 C9 C8 67.8(6) . . . . ?
Mg1 N2 C9 C8 -49.6(5) . . . . ?
N1 C8 C9 N2 54.0(6) . . . . ?
C10A N2 C9A C8 178.7(16) . . . . ?
C11A N2 C9A C8 -66(2) . . . . ?
Mg1 N2 C9A C8 59.3(15) . . . . ?
N1 C8 C9A N2 -59.1(17) . . . . ?
Mg1 O2 C12 C17 4.7(7) . . . . ?
Mg1 O2 C12 C13 -174.7(3) . . . . ?
O2 C12 C13 C14 -177.3(4) . . . . ?
C17 C12 C13 C14 3.2(7) . . . . ?
O2 C12 C13 Cl3 2.7(6) . . . . ?
C17 C12 C13 Cl3 -176.8(3) . . . . ?
C12 C13 C14 C15 -1.3(7) . . . . ?
Cl3 C13 C14 C15 178.7(4) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C13 C14 C15 Cl4 178.9(4) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
Cl4 C15 C16 C17 -179.2(3) . . . . ?
C15 C16 C17 C12 1.9(7) . . . . ?
C15 C16 C17 C18 179.2(4) . . . . ?
O2 C12 C17 C16 177.1(4) . . . . ?
C13 C12 C17 C16 -3.5(6) . . . . ?
O2 C12 C17 C18 0.0(7) . . . . ?
C13 C12 C17 C18 179.4(4) . . . . ?
C19 N3 C18 C17 -179.5(4) . . . . ?
Mg1 N3 C18 C17 8.2(7) . . . . ?
C16 C17 C18 N3 176.0(4) . . . . ?
C12 C17 C18 N3 -6.8(8) . . . . ?
C18 N3 C19 C20 -149.2(4) . . . . ?
Mg1 N3 C19 C20 23.7(5) . . . . ?
C21 N4 C20 C19 -75.7(5) . . . . ?
C22 N4 C20 C19 168.6(4) . . . . ?
Mg1 N4 C20 C19 57.2(4) . . . . ?
N3 C19 C20 N4 -61.1(5) . . . . ?
Mg2 O3 C23 C28 0.1(7) . . . . ?
Mg2 O3 C23 C24 179.9(3) . . . . ?
O3 C23 C24 C25 -174.8(4) . . . . ?
C28 C23 C24 C25 5.0(7) . . . . ?
O3 C23 C24 Cl5 2.7(6) . . . . ?
C28 C23 C24 Cl5 -177.5(3) . . . . ?
C23 C24 C25 C26 -1.6(8) . . . . ?
Cl5 C24 C25 C26 -179.1(4) . . . . ?
C24 C25 C26 C27 -2.3(7) . . . . ?
C24 C25 C26 Cl6 176.2(4) . . . . ?
C25 C26 C27 C28 2.7(7) . . . . ?
Cl6 C26 C27 C28 -175.8(3) . . . . ?
C26 C27 C28 C23 1.0(7) . . . . ?
C26 C27 C28 C29 -178.3(4) . . . . ?
O3 C23 C28 C27 175.3(4) . . . . ?
C24 C23 C28 C27 -4.5(6) . . . . ?
O3 C23 C28 C29 -5.5(7) . . . . ?
C24 C23 C28 C29 174.6(4) . . . . ?
C30 N5 C29 C28 178.9(4) . . . . ?
Mg2 N5 C29 C28 9.1(6) . . . . ?
C27 C28 C29 N5 179.5(4) . . . . ?
C23 C28 C29 N5 0.2(7) . . . . ?
C29 N5 C30 C31A 165.3(7) . . . . ?
Mg2 N5 C30 C31A -24.0(8) . . . . ?
C29 N5 C30 C31 -145.0(5) . . . . ?
Mg2 N5 C30 C31 25.7(5) . . . . ?
C32 N6 C31 C30 174.7(6) . . . . ?
C33 N6 C31 C30 -71.4(7) . . . . ?
Mg2 N6 C31 C30 52.9(6) . . . . ?
N5 C30 C31 N6 -55.7(7) . . . . ?
C33A N6 C31A C30 -175.1(9) . . . . ?
C32A N6 C31A C30 68.7(11) . . . . ?
Mg2 N6 C31A C30 -43.6(10) . . . . ?
N5 C30 C31A N6 47.0(11) . . . . ?
Mg2 O4 C34 C39 12.3(7) . . . . ?
Mg2 O4 C34 C35 -168.9(3) . . . . ?
O4 C34 C35 C36 179.0(4) . . . . ?
C39 C34 C35 C36 -2.1(6) . . . . ?
O4 C34 C35 Cl7 -0.1(6) . . . . ?
C39 C34 C35 Cl7 178.8(3) . . . . ?
C34 C35 C36 C37 0.1(7) . . . . ?
Cl7 C35 C36 C37 179.2(3) . . . . ?
C35 C36 C37 C38 1.7(6) . . . . ?
C35 C36 C37 Cl8 -177.9(3) . . . . ?
C36 C37 C38 C39 -1.3(6) . . . . ?
Cl8 C37 C38 C39 178.3(3) . . . . ?
C37 C38 C39 C34 -1.0(7) . . . . ?
C37 C38 C39 C40 -179.5(4) . . . . ?
O4 C34 C39 C38 -178.6(4) . . . . ?
C35 C34 C39 C38 2.5(6) . . . . ?
O4 C34 C39 C40 -0.1(6) . . . . ?
C35 C34 C39 C40 -179.0(4) . . . . ?
C41 N7 C40 C39 178.6(4) . . . . ?
Mg2 N7 C40 C39 0.7(7) . . . . ?
C38 C39 C40 N7 172.6(5) . . . . ?
C34 C39 C40 N7 -5.9(7) . . . . ?
C40 N7 C41 C42 -152.8(4) . . . . ?
Mg2 N7 C41 C42 25.4(5) . . . . ?
C43 N8 C42 C41 170.8(4) . . . . ?
C44 N8 C42 C41 -72.1(5) . . . . ?
Mg2 N8 C42 C41 55.9(4) . . . . ?
N7 C41 C42 N8 -58.8(5) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C57 C51 C52 C53 -172.5(15) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C57 C51 C56 C55 172.8(14) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C61 C62 C63 173.2(10) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C67 C61 C66 C65 -167.6(18) . . . . ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_Zn_2_2
_database_code_depnum_ccdc_archive 'CCDC 1844405'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_Zn_2_2              
;
PROBLEM: Large Hirshfeld Difference C41      --C47              0.36 Ang.
RESPONSE: This is due to disorder in the toluene moiety
;
# Added during the CSD deposition process: Sunday 20 May 2018 11:05 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C20 H26 N4 O2 Zn), C7 H8'
_chemical_formula_sum            'C47 H60 N8 O4 Zn2'
_chemical_formula_weight         931.77


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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.0930(10)
_cell_length_b                   14.8544(12)
_cell_length_c                   13.2064(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.887(11)
_cell_angle_gamma                90
_cell_volume                     2281.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6497
_cell_measurement_theta_min      3.8220
_cell_measurement_theta_max      22.5190

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.103
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_T_min  0.92028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.852
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(19)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            33276
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.208
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9784
_reflns_number_gt                7458
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.911
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component inversion twin in teh ratio 93:7.
 Two independent complex molecules are connected via hydrogen bonding. 
 Disorder in the ratio 70:30 in one ligand of one complex molecule. 
 The minor part has been refined with ADP restraints. 
 All NH hydrogen atoms with exception of the one involved in the disorder 
 have been refined freely with bond lenght restraint.
One solvent toluene in the asymmetric unit which is disordered 
over two sites in the ratio 70:30. 
It has been refined with geometric constrainst and ADP restraints. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.073(13)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9784
_refine_ls_number_parameters     629
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.029
_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 0.30522(4) 0.54917(4) 0.60783(5) 0.02011(15) Uani 1 1 d . . . . .
O1 O 0.2366(3) 0.4505(2) 0.6816(3) 0.0261(9) Uani 1 1 d . . . . .
N1 N 0.3034(3) 0.6343(3) 0.7345(3) 0.0224(11) Uani 1 1 d . . . . .
C1 C 0.2065(4) 0.4532(4) 0.7685(4) 0.0218(13) Uani 1 1 d . . . . .
Zn2 Zn 0.75544(5) 0.59332(4) 0.54731(5) 0.02394(17) Uani 1 1 d . . . . .
O2 O 0.1520(3) 0.5893(3) 0.5029(3) 0.0299(9) Uani 1 1 d . . . . .
N2 N 0.3942(4) 0.6744(3) 0.5684(4) 0.0255(11) Uani 1 1 d D . . . .
H2 H 0.464(2) 0.674(4) 0.598(4) 0.022(17) Uiso 1 1 d D . . . .
C2 C 0.2224(4) 0.5293(4) 0.8367(4) 0.0247(14) Uani 1 1 d . . . . .
O3 O 0.6542(3) 0.6513(3) 0.6378(3) 0.0283(9) Uani 1 1 d . . . . .
N3 N 0.3353(3) 0.4692(3) 0.4868(4) 0.0204(10) Uani 1 1 d . . . . .
C3 C 0.1837(5) 0.5240(4) 0.9293(5) 0.0438(18) Uani 1 1 d . . . . .
H3 H 0.195453 0.574143 0.975676 0.053 Uiso 1 1 calc R U . . .
O4 O 0.6284(3) 0.5369(3) 0.4331(3) 0.0322(10) Uani 1 1 d . . . . .
N4 N 0.4827(4) 0.4914(3) 0.6856(4) 0.0230(11) Uani 1 1 d D . . . .
H4A H 0.529(3) 0.522(2) 0.665(3) 0.005(13) Uiso 1 1 d D . . . .
C4 C 0.1302(5) 0.4493(5) 0.9535(5) 0.0484(18) Uani 1 1 d . U . . .
H4 H 0.103687 0.448121 1.014931 0.058 Uiso 1 1 calc R U . . .
N5 N 0.7829(3) 0.4911(3) 0.6605(4) 0.0282(11) Uani 1 1 d . . . . .
C5 C 0.1152(5) 0.3755(5) 0.8876(5) 0.0388(16) Uani 1 1 d . . . . .
H5 H 0.078869 0.322991 0.904162 0.047 Uiso 1 1 calc R U . . .
N6 N 0.8940(4) 0.5049(4) 0.5018(4) 0.0320(12) Uani 1 1 d D . . . .
H6A H 0.953(3) 0.535(3) 0.503(4) 0.027(16) Uiso 1 1 d D . . . .
C6 C 0.1521(4) 0.3774(4) 0.7983(4) 0.0272(14) Uani 1 1 d . . . . .
H6 H 0.140737 0.325549 0.754646 0.033 Uiso 1 1 calc R U . . .
N7 N 0.7579(4) 0.7003(3) 0.4474(4) 0.0277(11) Uani 1 1 d . . . . .
C7 C 0.2702(4) 0.6135(4) 0.8162(4) 0.0263(14) Uani 1 1 d . . . . .
H7 H 0.278191 0.658794 0.868456 0.032 Uiso 1 1 calc R U . . .
N8 N 0.8986(4) 0.6876(3) 0.6517(4) 0.0394(13) Uani 1 1 d . . . . .
H8 H 0.886942 0.685518 0.723748 0.047 Uiso 0.676(14) 1 calc R U P A 1
H8C H 0.863889 0.724519 0.698461 0.047 Uiso 0.324(14) 1 calc R U P A 2
C8 C 0.3495(5) 0.7242(4) 0.7278(4) 0.0318(15) Uani 1 1 d . . . . .
H8A H 0.431066 0.726678 0.769438 0.038 Uiso 1 1 calc R U . . .
H8B H 0.305997 0.769013 0.757082 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3398(4) 0.7459(4) 0.6145(5) 0.0311(14) Uani 1 1 d . . . . .
H9A H 0.257752 0.751369 0.574898 0.037 Uiso 1 1 calc R U . . .
H9B H 0.377923 0.804165 0.609948 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3853(5) 0.6898(4) 0.4553(4) 0.0327(15) Uani 1 1 d . . . . .
H10A H 0.304237 0.689665 0.414896 0.049 Uiso 1 1 calc R U . . .
H10B H 0.426164 0.641806 0.429478 0.049 Uiso 1 1 calc R U . . .
H10C H 0.419794 0.748078 0.446975 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1218(4) 0.5820(4) 0.4012(4) 0.0225(13) Uani 1 1 d . . . . .
C12 C 0.0283(5) 0.6333(4) 0.3415(5) 0.0345(16) Uani 1 1 d . . . . .
H12 H -0.008455 0.674064 0.377239 0.041 Uiso 1 1 calc R U . . .
C13 C -0.0120(5) 0.6267(5) 0.2335(5) 0.0442(19) Uani 1 1 d . . . . .
H13 H -0.075742 0.662160 0.196763 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0396(5) 0.5692(5) 0.1785(5) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.011595 0.564294 0.104138 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1324(5) 0.5189(5) 0.2330(5) 0.0438(18) Uani 1 1 d . . . . .
H15 H 0.168515 0.479699 0.194942 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1752(4) 0.5235(4) 0.3425(4) 0.0229(14) Uani 1 1 d . . . . .
C17 C 0.2767(4) 0.4703(4) 0.3894(4) 0.0268(13) Uani 1 1 d . . . . .
H17 H 0.303054 0.432117 0.343217 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4402(4) 0.4148(4) 0.5165(4) 0.0269(13) Uani 1 1 d . . . . .
H18A H 0.501639 0.444842 0.492538 0.032 Uiso 1 1 calc R U . . .
H18B H 0.425485 0.355146 0.482110 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4783(5) 0.4033(4) 0.6347(4) 0.0265(14) Uani 1 1 d . . . . .
H19A H 0.423717 0.363559 0.657232 0.032 Uiso 1 1 calc R U . . .
H19B H 0.555239 0.374835 0.655909 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5110(4) 0.4837(4) 0.8009(4) 0.0302(14) Uani 1 1 d . . . . .
H20A H 0.447647 0.453944 0.820670 0.045 Uiso 1 1 calc R U . . .
H20B H 0.522801 0.543960 0.832307 0.045 Uiso 1 1 calc R U . . .
H20C H 0.581411 0.448196 0.826565 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6912(4) 0.6551(4) 0.7404(4) 0.0263(13) Uani 1 1 d . . . . .
C22 C 0.7546(4) 0.5841(5) 0.8028(4) 0.0313(14) Uani 1 1 d . . . . .
C23 C 0.7847(5) 0.5909(6) 0.9135(5) 0.0476(18) Uani 1 1 d . . . . .
H23 H 0.825948 0.542897 0.954534 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7566(6) 0.6637(6) 0.9633(5) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.775241 0.665613 1.037968 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6995(5) 0.7361(5) 0.9029(6) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.682903 0.788784 0.936873 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6675(4) 0.7313(4) 0.7948(5) 0.0345(15) Uani 1 1 d . . . . .
H26 H 0.628086 0.780857 0.755486 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7903(4) 0.5040(4) 0.7587(5) 0.0334(15) Uani 1 1 d . . . . .
H27 H 0.822055 0.456613 0.806026 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8304(5) 0.4094(4) 0.6282(5) 0.0364(16) Uani 1 1 d . . . . .
H28A H 0.771206 0.378122 0.572575 0.044 Uiso 1 1 calc R U . . .
H28B H 0.856800 0.368102 0.688873 0.044 Uiso 1 1 calc R U . . .
C29 C 0.9314(5) 0.4370(4) 0.5865(5) 0.0390(17) Uani 1 1 d . . . . .
H29A H 0.993539 0.462431 0.644608 0.047 Uiso 1 1 calc R U . . .
H29B H 0.962084 0.383453 0.558760 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8521(5) 0.4643(4) 0.3969(5) 0.0438(17) Uani 1 1 d . . . . .
H30A H 0.913447 0.428028 0.381802 0.066 Uiso 1 1 calc R U . . .
H30B H 0.829183 0.511890 0.343975 0.066 Uiso 1 1 calc R U . . .
H30C H 0.785805 0.425708 0.394972 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5942(4) 0.5565(5) 0.3325(5) 0.0365(15) Uani 1 1 d . . . . .
C32 C 0.5203(5) 0.4963(5) 0.2621(5) 0.0473(19) Uani 1 1 d . . . . .
H32 H 0.494937 0.443241 0.289143 0.057 Uiso 1 1 calc R U . . .
C33 C 0.4843(7) 0.5125(7) 0.1556(6) 0.074(3) Uani 1 1 d . . . . .
H33 H 0.434277 0.470901 0.110766 0.089 Uiso 1 1 calc R U . . .
C34 C 0.5193(7) 0.5878(8) 0.1132(6) 0.080(3) Uani 1 1 d . . . . .
H34 H 0.495235 0.597671 0.039308 0.095 Uiso 1 1 calc R U . . .
C35 C 0.5891(6) 0.6485(6) 0.1779(6) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.611768 0.701278 0.148212 0.075 Uiso 1 1 calc R U . . .
C36 C 0.6291(5) 0.6349(5) 0.2888(5) 0.0365(16) Uani 1 1 d . . . . .
C37 C 0.7035(5) 0.7021(4) 0.3480(5) 0.0369(16) Uani 1 1 d . . . . .
H37 H 0.714504 0.754296 0.310338 0.044 Uiso 1 1 calc R U . . .
C38 C 0.8320(6) 0.7759(4) 0.4928(5) 0.0434(17) Uani 1 1 d . . . . .
H38A H 0.794950 0.832707 0.461884 0.052 Uiso 0.676(14) 1 calc R U P A 1
H38B H 0.905840 0.770267 0.474637 0.052 Uiso 0.676(14) 1 calc R U P A 1
H38C H 0.859269 0.805890 0.437200 0.052 Uiso 0.324(14) 1 calc R U P A 2
H38D H 0.787545 0.820290 0.521565 0.052 Uiso 0.324(14) 1 calc R U P A 2
C39 C 0.8545(7) 0.7796(6) 0.6077(7) 0.029(3) Uani 0.676(14) 1 d . . P A 1
H39A H 0.782969 0.794538 0.626817 0.035 Uiso 0.676(14) 1 calc R U P A 1
H39B H 0.912522 0.826456 0.637218 0.035 Uiso 0.676(14) 1 calc R U P A 1
C40 C 1.0177(9) 0.6765(8) 0.6670(10) 0.038(3) Uani 0.676(14) 1 d . . P A 1
H40A H 1.034843 0.676715 0.598641 0.057 Uiso 0.676(14) 1 calc R U P A 1
H40B H 1.042129 0.619064 0.702635 0.057 Uiso 0.676(14) 1 calc R U P A 1
H40C H 1.059007 0.725940 0.710366 0.057 Uiso 0.676(14) 1 calc R U P A 1
C39A C 0.923(2) 0.7473(18) 0.571(2) 0.061(9) Uani 0.324(14) 1 d . U P A 2
H39C H 0.964748 0.800990 0.606421 0.073 Uiso 0.324(14) 1 calc R U P A 2
H39D H 0.976388 0.715069 0.537665 0.073 Uiso 0.324(14) 1 calc R U P A 2
C40A C 1.008(3) 0.648(2) 0.716(3) 0.077(11) Uani 0.324(14) 1 d . U P A 2
H40D H 1.048676 0.620023 0.669760 0.115 Uiso 0.324(14) 1 calc R U P A 2
H40E H 0.990906 0.602529 0.763484 0.115 Uiso 0.324(14) 1 calc R U P A 2
H40F H 1.055601 0.695572 0.757670 0.115 Uiso 0.324(14) 1 calc R U P A 2
C41 C 0.2268(14) 0.7713(10) 0.0580(11) 0.076(6) Uani 0.69(3) 1 d G U P B -1
C42 C 0.2937(14) 0.8269(11) 0.0140(13) 0.088(6) Uani 0.69(3) 1 d G U P B -1
H42 H 0.374053 0.831695 0.045959 0.105 Uiso 0.69(3) 1 calc R U P B -1
C43 C 0.2431(19) 0.8754(9) -0.0769(13) 0.078(6) Uani 0.69(3) 1 d G U P B -1
H43 H 0.288813 0.913359 -0.107019 0.094 Uiso 0.69(3) 1 calc R U P B -1
C44 C 0.1256(19) 0.8683(7) -0.1238(10) 0.065(5) Uani 0.69(3) 1 d G U P B -1
H44 H 0.090975 0.901427 -0.185861 0.078 Uiso 0.69(3) 1 calc R U P B -1
C45 C 0.0587(13) 0.8127(9) -0.0797(11) 0.069(4) Uani 0.69(3) 1 d G U P B -1
H45 H -0.021624 0.807831 -0.111724 0.083 Uiso 0.69(3) 1 calc R U P B -1
C46 C 0.1093(13) 0.7642(9) 0.0112(11) 0.072(5) Uani 0.69(3) 1 d G U P B -1
H46 H 0.063615 0.726166 0.041254 0.087 Uiso 0.69(3) 1 calc R U P B -1
C47 C 0.285(3) 0.722(2) 0.159(3) 0.24(2) Uani 0.69(3) 1 d . . P B -1
H47A H 0.254965 0.659917 0.154795 0.359 Uiso 0.69(3) 1 calc R U P B -1
H47B H 0.268795 0.752679 0.218674 0.359 Uiso 0.69(3) 1 calc R U P B -1
H47C H 0.367949 0.719918 0.168027 0.359 Uiso 0.69(3) 1 calc R U P B -1
C41A C 0.257(3) 0.765(2) 0.076(2) 0.076(13) Uani 0.31(3) 1 d G U P B 2
C42A C 0.338(3) 0.809(2) 0.0369(19) 0.063(10) Uani 0.31(3) 1 d G U P B 2
H42A H 0.417651 0.800786 0.070618 0.075 Uiso 0.31(3) 1 calc R U P B 2
C43A C 0.303(3) 0.8640(16) -0.0509(18) 0.068(11) Uani 0.31(3) 1 d G U P B 2
H43A H 0.359068 0.893986 -0.077271 0.081 Uiso 0.31(3) 1 calc R U P B 2
C44A C 0.187(3) 0.8755(17) -0.1002(17) 0.044(9) Uani 0.31(3) 1 d G U P B 2
H44A H 0.163147 0.913387 -0.160217 0.053 Uiso 0.31(3) 1 calc R U P B 2
C45A C 0.105(3) 0.832(2) -0.062(2) 0.080(12) Uani 0.31(3) 1 d G U P B 2
H45A H 0.025808 0.839589 -0.095274 0.096 Uiso 0.31(3) 1 calc R U P B 2
C46A C 0.140(3) 0.776(2) 0.026(3) 0.069(12) Uani 0.31(3) 1 d G U P B 2
H46A H 0.084389 0.746389 0.052615 0.083 Uiso 0.31(3) 1 calc R U P B 2
C47A C 0.2880(19) 0.724(2) 0.170(2) 0.027(7) Uani 0.31(3) 1 d . U P B 2
H47D H 0.362393 0.747201 0.211285 0.041 Uiso 0.31(3) 1 calc R U P B 2
H47E H 0.294443 0.658600 0.160030 0.041 Uiso 0.31(3) 1 calc R U P B 2
H47F H 0.229966 0.734865 0.207908 0.041 Uiso 0.31(3) 1 calc R U P B 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 2.056(3) . ?
Zn1 O2 2.074(3) . ?
Zn1 N3 2.101(4) . ?
Zn1 N1 2.102(4) . ?
Zn1 N4 2.279(4) . ?
Zn1 N2 2.279(5) . ?
O1 C1 1.296(6) . ?
N1 C7 1.287(6) . ?
N1 C8 1.460(7) . ?
C1 C6 1.414(7) . ?
C1 C2 1.424(7) . ?
Zn2 O4 2.017(4) . ?
Zn2 N7 2.071(5) . ?
Zn2 N5 2.093(5) . ?
Zn2 O3 2.114(3) . ?
Zn2 N6 2.333(5) . ?
Zn2 N8 2.357(5) . ?
O2 C11 1.296(5) . ?
N2 C9 1.468(7) . ?
N2 C10 1.486(7) . ?
N2 H2 0.83(2) . ?
C2 C3 1.427(7) . ?
C2 C7 1.434(7) . ?
O3 C21 1.308(6) . ?
N3 C17 1.287(6) . ?
N3 C18 1.463(6) . ?
C3 C4 1.366(8) . ?
C3 H3 0.9500 . ?
O4 C31 1.311(6) . ?
N4 C19 1.465(7) . ?
N4 C20 1.471(6) . ?
N4 H4A 0.83(2) . ?
C4 C5 1.381(9) . ?
C4 H4 0.9500 . ?
N5 C27 1.289(7) . ?
N5 C28 1.455(7) . ?
C5 C6 1.370(7) . ?
C5 H5 0.9500 . ?
N6 C30 1.469(8) . ?
N6 C29 1.482(8) . ?
N6 H6A 0.84(2) . ?
C6 H6 0.9500 . ?
N7 C37 1.297(7) . ?
N7 C38 1.458(7) . ?
C7 H7 0.9500 . ?
N8 C40 1.408(11) . ?
N8 C40A 1.48(3) . ?
N8 C39A 1.48(2) . ?
N8 C39 1.522(10) . ?
N8 H8 1.0000 . ?
N8 H8C 1.0000 . ?
C8 C9 1.503(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.411(7) . ?
C11 C16 1.431(7) . ?
C12 C13 1.379(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.448(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.511(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.412(8) . ?
C21 C22 1.426(8) . ?
C22 C23 1.410(7) . ?
C22 C27 1.443(9) . ?
C23 C24 1.357(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.527(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.414(9) . ?
C31 C32 1.418(9) . ?
C32 C33 1.375(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.364(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.426(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.427(9) . ?
C37 H37 0.9500 . ?
C38 C39A 1.36(3) . ?
C38 C39 1.468(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.52(3) . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C41A C47A 1.35(3) . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?

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 O2 96.81(15) . . ?
O1 Zn1 N3 97.67(15) . . ?
O2 Zn1 N3 87.90(15) . . ?
O1 Zn1 N1 87.60(15) . . ?
O2 Zn1 N1 99.02(15) . . ?
N3 Zn1 N1 170.78(16) . . ?
O1 Zn1 N4 88.32(15) . . ?
O2 Zn1 N4 165.52(15) . . ?
N3 Zn1 N4 77.98(17) . . ?
N1 Zn1 N4 94.69(16) . . ?
O1 Zn1 N2 165.20(16) . . ?
O2 Zn1 N2 90.24(17) . . ?
N3 Zn1 N2 95.56(16) . . ?
N1 Zn1 N2 78.43(17) . . ?
N4 Zn1 N2 87.99(17) . . ?
C1 O1 Zn1 130.1(4) . . ?
C7 N1 C8 118.8(4) . . ?
C7 N1 Zn1 126.6(4) . . ?
C8 N1 Zn1 114.5(3) . . ?
O1 C1 C6 119.1(5) . . ?
O1 C1 C2 124.2(5) . . ?
C6 C1 C2 116.6(5) . . ?
O4 Zn2 N7 89.05(18) . . ?
O4 Zn2 N5 99.89(17) . . ?
N7 Zn2 N5 170.02(18) . . ?
O4 Zn2 O3 98.72(14) . . ?
N7 Zn2 O3 99.16(15) . . ?
N5 Zn2 O3 83.96(16) . . ?
O4 Zn2 N6 91.54(17) . . ?
N7 Zn2 N6 97.56(17) . . ?
N5 Zn2 N6 77.92(18) . . ?
O3 Zn2 N6 160.49(16) . . ?
O4 Zn2 N8 166.31(17) . . ?
N7 Zn2 N8 77.29(19) . . ?
N5 Zn2 N8 93.80(18) . . ?
O3 Zn2 N8 82.76(16) . . ?
N6 Zn2 N8 91.19(18) . . ?
C11 O2 Zn1 128.0(3) . . ?
C9 N2 C10 112.9(5) . . ?
C9 N2 Zn1 101.7(3) . . ?
C10 N2 Zn1 116.5(4) . . ?
C9 N2 H2 109(4) . . ?
C10 N2 H2 105(4) . . ?
Zn1 N2 H2 112(4) . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 C7 124.3(5) . . ?
C3 C2 C7 117.0(5) . . ?
C21 O3 Zn2 121.1(3) . . ?
C17 N3 C18 118.3(4) . . ?
C17 N3 Zn1 126.1(4) . . ?
C18 N3 Zn1 115.2(3) . . ?
C4 C3 C2 122.2(6) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C31 O4 Zn2 129.0(4) . . ?
C19 N4 C20 112.0(4) . . ?
C19 N4 Zn1 102.6(3) . . ?
C20 N4 Zn1 114.8(3) . . ?
C19 N4 H4A 107(3) . . ?
C20 N4 H4A 113(3) . . ?
Zn1 N4 H4A 107(3) . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C27 N5 C28 119.6(5) . . ?
C27 N5 Zn2 124.3(4) . . ?
C28 N5 Zn2 113.2(4) . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C30 N6 C29 112.8(5) . . ?
C30 N6 Zn2 112.8(4) . . ?
C29 N6 Zn2 106.3(3) . . ?
C30 N6 H6A 108(3) . . ?
C29 N6 H6A 105(4) . . ?
Zn2 N6 H6A 111(4) . . ?
C5 C6 C1 122.9(6) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
C37 N7 C38 119.0(5) . . ?
C37 N7 Zn2 124.6(4) . . ?
C38 N7 Zn2 116.3(4) . . ?
N1 C7 C2 127.0(5) . . ?
N1 C7 H7 116.5 . . ?
C2 C7 H7 116.5 . . ?
C40A N8 C39A 109.1(15) . . ?
C40 N8 C39 113.5(6) . . ?
C40 N8 Zn2 124.9(6) . . ?
C40A N8 Zn2 119.7(14) . . ?
C39A N8 Zn2 101.2(10) . . ?
C39 N8 Zn2 100.7(4) . . ?
C40 N8 H8 105.4 . . ?
C39 N8 H8 105.4 . . ?
Zn2 N8 H8 105.4 . . ?
C40A N8 H8C 108.7 . . ?
C39A N8 H8C 108.7 . . ?
Zn2 N8 H8C 108.7 . . ?
N1 C8 C9 109.3(4) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 109.6(5) . . ?
N2 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C12 119.3(5) . . ?
O2 C11 C16 124.8(5) . . ?
C12 C11 C16 115.9(5) . . ?
C13 C12 C11 122.8(6) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 118.9(6) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 122.2(6) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 119.7(5) . . ?
C15 C16 C17 116.5(5) . . ?
C11 C16 C17 123.7(5) . . ?
N3 C17 C16 127.2(5) . . ?
N3 C17 H17 116.4 . . ?
C16 C17 H17 116.4 . . ?
N3 C18 C19 109.6(4) . . ?
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 109.5(4) . . ?
N4 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
N4 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
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 . . ?
O3 C21 C26 120.2(5) . . ?
O3 C21 C22 123.0(5) . . ?
C26 C21 C22 116.8(5) . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 C27 117.2(6) . . ?
C21 C22 C27 123.3(5) . . ?
C24 C23 C22 122.1(7) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 119.0(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.3(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 122.1(6) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
N5 C27 C22 125.7(6) . . ?
N5 C27 H27 117.2 . . ?
C22 C27 H27 117.2 . . ?
N5 C28 C29 107.5(5) . . ?
N5 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
N5 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N6 C29 C28 110.2(5) . . ?
N6 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
N6 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C36 123.3(6) . . ?
O4 C31 C32 119.5(6) . . ?
C36 C31 C32 117.1(6) . . ?
C33 C32 C31 121.8(8) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C32 121.0(8) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 119.4(7) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.8(8) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 118.8(7) . . ?
C31 C36 C37 124.5(6) . . ?
C35 C36 C37 116.7(7) . . ?
N7 C37 C36 127.5(6) . . ?
N7 C37 H37 116.2 . . ?
C36 C37 H37 116.2 . . ?
C39A C38 N7 110.7(11) . . ?
N7 C38 C39 111.9(6) . . ?
N7 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N7 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C39A C38 H38C 109.5 . . ?
N7 C38 H38C 109.5 . . ?
C39A C38 H38D 109.5 . . ?
N7 C38 H38D 109.5 . . ?
H38C C38 H38D 108.1 . . ?
C38 C39 N8 107.9(6) . . ?
C38 C39 H39A 110.1 . . ?
N8 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
N8 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39A N8 116.7(18) . . ?
C38 C39A H39C 108.1 . . ?
N8 C39A H39C 108.1 . . ?
C38 C39A H39D 108.1 . . ?
N8 C39A H39D 108.1 . . ?
H39C C39A H39D 107.3 . . ?
N8 C40A H40D 109.5 . . ?
N8 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
N8 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 118.4(16) . . ?
C46 C41 C47 121.6(16) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47A C41A C42A 120(2) . . ?
C47A C41A C46A 119(2) . . ?
C42A C41A C46A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C41A C47A H47D 109.5 . . ?
C41A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C41A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 174.9(3) . . . . ?
Zn1 O1 C1 C2 -3.7(7) . . . . ?
O1 C1 C2 C3 178.9(5) . . . . ?
C6 C1 C2 C3 0.3(7) . . . . ?
O1 C1 C2 C7 2.1(8) . . . . ?
C6 C1 C2 C7 -176.5(5) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C7 C2 C3 C4 175.8(6) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C4 C5 C6 C1 -0.2(9) . . . . ?
O1 C1 C6 C5 -178.4(5) . . . . ?
C2 C1 C6 C5 0.3(8) . . . . ?
C8 N1 C7 C2 179.7(5) . . . . ?
Zn1 N1 C7 C2 -3.0(7) . . . . ?
C1 C2 C7 N1 1.5(9) . . . . ?
C3 C2 C7 N1 -175.4(5) . . . . ?
C7 N1 C8 C9 -158.4(4) . . . . ?
Zn1 N1 C8 C9 24.0(5) . . . . ?
C10 N2 C9 C8 178.4(4) . . . . ?
Zn1 N2 C9 C8 52.8(5) . . . . ?
N1 C8 C9 N2 -53.7(6) . . . . ?
Zn1 O2 C11 C12 -163.6(4) . . . . ?
Zn1 O2 C11 C16 17.5(8) . . . . ?
O2 C11 C12 C13 -177.4(5) . . . . ?
C16 C11 C12 C13 1.5(8) . . . . ?
C11 C12 C13 C14 -0.7(10) . . . . ?
C12 C13 C14 C15 -0.5(10) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 C11 0.1(9) . . . . ?
C14 C15 C16 C17 -177.0(6) . . . . ?
O2 C11 C16 C15 177.7(5) . . . . ?
C12 C11 C16 C15 -1.2(8) . . . . ?
O2 C11 C16 C17 -5.4(8) . . . . ?
C12 C11 C16 C17 175.7(5) . . . . ?
C18 N3 C17 C16 -175.9(5) . . . . ?
Zn1 N3 C17 C16 -2.9(8) . . . . ?
C15 C16 C17 N3 174.7(6) . . . . ?
C11 C16 C17 N3 -2.3(9) . . . . ?
C17 N3 C18 C19 -165.5(5) . . . . ?
Zn1 N3 C18 C19 20.7(5) . . . . ?
C20 N4 C19 C18 175.7(4) . . . . ?
Zn1 N4 C19 C18 52.1(4) . . . . ?
N3 C18 C19 N4 -50.7(6) . . . . ?
Zn2 O3 C21 C26 142.1(4) . . . . ?
Zn2 O3 C21 C22 -38.9(6) . . . . ?
O3 C21 C22 C23 -175.7(5) . . . . ?
C26 C21 C22 C23 3.3(7) . . . . ?
O3 C21 C22 C27 4.1(8) . . . . ?
C26 C21 C22 C27 -176.9(5) . . . . ?
C21 C22 C23 C24 -0.9(9) . . . . ?
C27 C22 C23 C24 179.3(6) . . . . ?
C22 C23 C24 C25 -2.4(10) . . . . ?
C23 C24 C25 C26 3.3(10) . . . . ?
C24 C25 C26 C21 -0.8(9) . . . . ?
O3 C21 C26 C25 176.5(5) . . . . ?
C22 C21 C26 C25 -2.5(8) . . . . ?
C28 N5 C27 C22 175.3(5) . . . . ?
Zn2 N5 C27 C22 15.8(7) . . . . ?
C23 C22 C27 N5 -171.1(5) . . . . ?
C21 C22 C27 N5 9.1(8) . . . . ?
C27 N5 C28 C29 -113.6(6) . . . . ?
Zn2 N5 C28 C29 48.1(5) . . . . ?
C30 N6 C29 C28 -89.5(6) . . . . ?
Zn2 N6 C29 C28 34.7(6) . . . . ?
N5 C28 C29 N6 -55.0(7) . . . . ?
Zn2 O4 C31 C36 -12.3(8) . . . . ?
Zn2 O4 C31 C32 166.5(4) . . . . ?
O4 C31 C32 C33 -178.3(6) . . . . ?
C36 C31 C32 C33 0.5(9) . . . . ?
C31 C32 C33 C34 0.4(12) . . . . ?
C32 C33 C34 C35 -1.4(13) . . . . ?
C33 C34 C35 C36 1.4(13) . . . . ?
O4 C31 C36 C35 178.3(6) . . . . ?
C32 C31 C36 C35 -0.4(8) . . . . ?
O4 C31 C36 C37 -0.9(9) . . . . ?
C32 C31 C36 C37 -179.7(6) . . . . ?
C34 C35 C36 C31 -0.5(10) . . . . ?
C34 C35 C36 C37 178.8(7) . . . . ?
C38 N7 C37 C36 178.9(5) . . . . ?
Zn2 N7 C37 C36 2.7(8) . . . . ?
C31 C36 C37 N7 5.8(9) . . . . ?
C35 C36 C37 N7 -173.5(6) . . . . ?
C37 N7 C38 C39A -146.8(14) . . . . ?
Zn2 N7 C38 C39A 29.8(15) . . . . ?
C37 N7 C38 C39 160.2(6) . . . . ?
Zn2 N7 C38 C39 -23.3(7) . . . . ?
N7 C38 C39 N8 52.6(7) . . . . ?
C40 N8 C39 C38 84.4(9) . . . . ?
Zn2 N8 C39 C38 -51.5(6) . . . . ?
N7 C38 C39A N8 -49(2) . . . . ?
C40A N8 C39A C38 168(2) . . . . ?
Zn2 N8 C39A C38 41(2) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C47 C41 C42 C43 -178.3(17) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C47 C41 C46 C45 178.2(18) . . . . ?
C47A C41A C42A C43A -169(3) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C47A C41A C46A C45A 169(3) . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O3 0.83(2) 2.24(3) 3.044(6) 164(5) .
N4 H4A O3 0.83(2) 2.53(3) 3.325(6) 162(4) .
N6 H6A O2 0.84(2) 2.54(3) 3.359(6) 166(5) 1_655

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_Mg_5_2
_database_code_depnum_ccdc_archive 'CCDC 1844413'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-10-17 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         ?
_chemical_formula_sum            'C38 H62 Mg N4 O2'
_chemical_formula_weight         631.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   17.1130(2)
_cell_length_b                   15.0517(2)
_cell_length_c                   29.9562(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.8720(10)
_cell_angle_gamma                90
_cell_volume                     7715.22(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2478
_cell_measurement_theta_min      3.9080
_cell_measurement_theta_max      45.5810

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_T_min  0.83856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            28402
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         72.120
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7598
_reflns_number_gt                6768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0478P)²+13.4416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7598
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_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
Mg1 Mg 0.50346(4) 0.36476(4) 0.73555(2) 0.02562(16) Uani 1 1 d . . . . .
O1 O 0.46382(8) 0.28640(10) 0.68683(5) 0.0304(3) Uani 1 1 d . . . . .
N1 N 0.59008(10) 0.26606(11) 0.74708(5) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.49940(11) 0.22998(13) 0.66179(6) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.56219(8) 0.44606(10) 0.69601(5) 0.0300(3) Uani 1 1 d . . . . .
N2 N 0.58924(10) 0.42921(11) 0.79753(6) 0.0295(4) Uani 1 1 d . . . . .
C2 C 0.46849(11) 0.20518(13) 0.61837(6) 0.0255(4) Uani 1 1 d . . . . .
N3 N 0.41715(9) 0.46524(11) 0.73670(5) 0.0247(3) Uani 1 1 d . . . . .
C3 C 0.51099(11) 0.14757(14) 0.59234(6) 0.0272(4) Uani 1 1 d . . . . .
H3 H 0.4899 0.1322 0.5638 0.033 Uiso 1 1 calc R U . . .
N4 N 0.40200(10) 0.30123(11) 0.78253(6) 0.0275(4) Uani 1 1 d . . . . .
C4 C 0.58372(11) 0.10968(13) 0.60507(7) 0.0263(4) Uani 1 1 d . . . . .
C5 C 0.61156(11) 0.13125(13) 0.64681(7) 0.0258(4) Uani 1 1 d . . . . .
H5 H 0.6597 0.1063 0.6568 0.031 Uiso 1 1 calc R U . . .
C6 C 0.57127(11) 0.18924(12) 0.67544(6) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.39198(12) 0.24695(15) 0.60075(7) 0.0305(4) Uani 1 1 d . . . . .
C8 C 0.32459(13) 0.22875(19) 0.63294(8) 0.0408(5) Uani 1 1 d . . . . .
H8A H 0.3366 0.2558 0.6620 0.061 Uiso 1 1 calc R U . . .
H8B H 0.3180 0.1645 0.6366 0.061 Uiso 1 1 calc R U . . .
H8C H 0.2762 0.2544 0.6207 0.061 Uiso 1 1 calc R U . . .
C9 C 0.40341(15) 0.34743(16) 0.59543(9) 0.0441(6) Uani 1 1 d . . . . .
H9A H 0.4466 0.3587 0.5750 0.066 Uiso 1 1 calc R U . . .
H9B H 0.4156 0.3739 0.6246 0.066 Uiso 1 1 calc R U . . .
H9C H 0.3554 0.3740 0.5832 0.066 Uiso 1 1 calc R U . . .
C10 C 0.36659(14) 0.2091(2) 0.55534(8) 0.0442(6) Uani 1 1 d . . . . .
H10A H 0.3164 0.2353 0.5462 0.066 Uiso 1 1 calc R U . . .
H10B H 0.3610 0.1444 0.5577 0.066 Uiso 1 1 calc R U . . .
H10C H 0.4061 0.2232 0.5331 0.066 Uiso 1 1 calc R U . . .
C11 C 0.62859(13) 0.05205(15) 0.57183(7) 0.0326(5) Uani 1 1 d . . . . .
C12 C 0.64780(17) 0.1077(2) 0.53072(9) 0.0555(7) Uani 1 1 d . . . . .
H12A H 0.5992 0.1267 0.5159 0.083 Uiso 1 1 calc R U . . .
H12B H 0.6785 0.0719 0.5100 0.083 Uiso 1 1 calc R U . . .
H12C H 0.6781 0.1600 0.5399 0.083 Uiso 1 1 calc R U . . .
C13 C 0.70500(17) 0.0170(2) 0.59167(9) 0.0557(8) Uani 1 1 d . . . . .
H13A H 0.7318 -0.0190 0.5693 0.084 Uiso 1 1 calc R U . . .
H13B H 0.6940 -0.0196 0.6179 0.084 Uiso 1 1 calc R U . . .
H13C H 0.7384 0.0670 0.6005 0.084 Uiso 1 1 calc R U . . .
C14 C 0.57888(18) -0.02771(19) 0.55723(9) 0.0539(7) Uani 1 1 d . . . . .
H14A H 0.5292 -0.0067 0.5444 0.081 Uiso 1 1 calc R U . . .
H14B H 0.5686 -0.0654 0.5831 0.081 Uiso 1 1 calc R U . . .
H14C H 0.6070 -0.0621 0.5348 0.081 Uiso 1 1 calc R U . . .
C15 C 0.61009(11) 0.20883(13) 0.71739(7) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.6560 0.1755 0.7239 0.031 Uiso 1 1 calc R U . . .
C16 C 0.64237(13) 0.27877(14) 0.78563(7) 0.0309(4) Uani 1 1 d . . . . .
H16A H 0.6913 0.2447 0.7816 0.037 Uiso 1 1 calc R U . . .
H16B H 0.6170 0.2576 0.8131 0.037 Uiso 1 1 calc R U . . .
C17 C 0.66029(12) 0.37741(15) 0.78928(7) 0.0329(5) Uani 1 1 d . . . . .
H17A H 0.6984 0.3874 0.8140 0.040 Uiso 1 1 calc R U . . .
H17B H 0.6843 0.3981 0.7613 0.040 Uiso 1 1 calc R U . . .
C18 C 0.57052(15) 0.42604(19) 0.84509(8) 0.0463(6) Uani 1 1 d . . . . .
H18A H 0.5604 0.3644 0.8539 0.070 Uiso 1 1 calc R U . . .
H18B H 0.5240 0.4622 0.8505 0.070 Uiso 1 1 calc R U . . .
H18C H 0.6147 0.4494 0.8627 0.070 Uiso 1 1 calc R U . . .
C19 C 0.60351(16) 0.52328(15) 0.78642(9) 0.0425(5) Uani 1 1 d . . . . .
H19A H 0.5567 0.5583 0.7927 0.064 Uiso 1 1 calc R U . . .
H19B H 0.6159 0.5284 0.7547 0.064 Uiso 1 1 calc R U . . .
H19C H 0.6475 0.5456 0.8045 0.064 Uiso 1 1 calc R U . . .
C20 C 0.53544(11) 0.49981(13) 0.66557(6) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.57996(11) 0.52062(13) 0.62648(6) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.54711(11) 0.57609(13) 0.59467(6) 0.0268(4) Uani 1 1 d . . . . .
H22 H 0.5768 0.5882 0.5688 0.032 Uiso 1 1 calc R U . . .
C23 C 0.47285(11) 0.61608(13) 0.59761(6) 0.0261(4) Uani 1 1 d . . . . .
C24 C 0.43159(11) 0.59848(12) 0.63557(6) 0.0242(4) Uani 1 1 d . . . . .
H24 H 0.3819 0.6254 0.6392 0.029 Uiso 1 1 calc R U . . .
C25 C 0.46090(11) 0.54147(12) 0.66942(6) 0.0230(4) Uani 1 1 d . . . . .
C26 C 0.66169(12) 0.48123(14) 0.62055(7) 0.0307(4) Uani 1 1 d . . . . .
C27 C 0.69885(13) 0.51015(17) 0.57653(8) 0.0374(5) Uani 1 1 d . . . . .
H27A H 0.7512 0.4842 0.5744 0.056 Uiso 1 1 calc R U . . .
H27B H 0.7027 0.5751 0.5757 0.056 Uiso 1 1 calc R U . . .
H27C H 0.6664 0.4896 0.5514 0.056 Uiso 1 1 calc R U . . .
C28 C 0.65766(16) 0.37932(16) 0.62063(10) 0.0482(6) Uani 1 1 d . . . . .
H28A H 0.6383 0.3587 0.6495 0.072 Uiso 1 1 calc R U . . .
H28B H 0.7099 0.3549 0.6158 0.072 Uiso 1 1 calc R U . . .
H28C H 0.6222 0.3593 0.5967 0.072 Uiso 1 1 calc R U . . .
C29 C 0.71579(13) 0.5142(2) 0.65839(8) 0.0445(6) Uani 1 1 d . . . . .
H29A H 0.6962 0.4933 0.6871 0.067 Uiso 1 1 calc R U . . .
H29B H 0.7171 0.5793 0.6583 0.067 Uiso 1 1 calc R U . . .
H29C H 0.7687 0.4911 0.6540 0.067 Uiso 1 1 calc R U . . .
C30 C 0.44279(12) 0.67406(15) 0.55904(7) 0.0322(5) Uani 1 1 d . . . . .
C31 C 0.36253(14) 0.71350(18) 0.56816(8) 0.0432(6) Uani 1 1 d . . . . .
H31A H 0.3244 0.6654 0.5713 0.065 Uiso 1 1 calc R U . . .
H31B H 0.3467 0.7520 0.5433 0.065 Uiso 1 1 calc R U . . .
H31C H 0.3649 0.7484 0.5958 0.065 Uiso 1 1 calc R U . . .
C32 C 0.49985(15) 0.75139(18) 0.55198(9) 0.0465(6) Uani 1 1 d . . . . .
H32A H 0.5008 0.7894 0.5786 0.070 Uiso 1 1 calc R U . . .
H32B H 0.4828 0.7863 0.5260 0.070 Uiso 1 1 calc R U . . .
H32C H 0.5523 0.7278 0.5469 0.070 Uiso 1 1 calc R U . . .
C33 C 0.43678(19) 0.6176(2) 0.51654(8) 0.0567(7) Uani 1 1 d . . . . .
H33A H 0.4880 0.5920 0.5101 0.085 Uiso 1 1 calc R U . . .
H33B H 0.4197 0.6551 0.4915 0.085 Uiso 1 1 calc R U . . .
H33C H 0.3988 0.5698 0.5209 0.085 Uiso 1 1 calc R U . . .
C34 C 0.40905(11) 0.52425(12) 0.70592(6) 0.0230(4) Uani 1 1 d . . . . .
H34 H 0.3638 0.5606 0.7074 0.028 Uiso 1 1 calc R U . . .
C35 C 0.35301(12) 0.45255(14) 0.76758(7) 0.0297(4) Uani 1 1 d . . . . .
H35A H 0.3068 0.4872 0.7577 0.036 Uiso 1 1 calc R U . . .
H35B H 0.3686 0.4726 0.7979 0.036 Uiso 1 1 calc R U . . .
C36 C 0.33391(12) 0.35388(15) 0.76794(7) 0.0330(5) Uani 1 1 d . . . . .
H36A H 0.2900 0.3429 0.7883 0.040 Uiso 1 1 calc R U . . .
H36B H 0.3173 0.3350 0.7376 0.040 Uiso 1 1 calc R U . . .
C37 C 0.40960(16) 0.3014(2) 0.83105(8) 0.0500(6) Uani 1 1 d . . . . .
H37A H 0.4171 0.3624 0.8416 0.075 Uiso 1 1 calc R U . . .
H37B H 0.4547 0.2651 0.8401 0.075 Uiso 1 1 calc R U . . .
H37C H 0.3621 0.2767 0.8440 0.075 Uiso 1 1 calc R U . . .
C38 C 0.39024(15) 0.20744(15) 0.76904(9) 0.0432(6) Uani 1 1 d . . . . .
H38A H 0.4358 0.1722 0.7784 0.065 Uiso 1 1 calc R U . . .
H38B H 0.3839 0.2041 0.7365 0.065 Uiso 1 1 calc R U . . .
H38C H 0.3433 0.1840 0.7832 0.065 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 1.9866(15) . ?
Mg1 O1 1.9877(16) . ?
Mg1 N3 2.1147(17) . ?
Mg1 N1 2.1232(17) . ?
Mg1 N4 2.4462(18) . ?
Mg1 N2 2.5416(18) . ?
O1 C1 1.292(2) . ?
N1 C15 1.288(3) . ?
N1 C16 1.463(3) . ?
C1 C6 1.429(3) . ?
C1 C2 1.446(3) . ?
O2 C20 1.297(2) . ?
N2 C18 1.466(3) . ?
N2 C17 1.468(3) . ?
N2 C19 1.476(3) . ?
C2 C3 1.381(3) . ?
C2 C7 1.539(3) . ?
N3 C34 1.286(2) . ?
N3 C35 1.459(2) . ?
C3 C4 1.416(3) . ?
C3 H3 0.9500 . ?
N4 C37 1.457(3) . ?
N4 C36 1.470(3) . ?
N4 C38 1.481(3) . ?
C4 C5 1.370(3) . ?
C4 C11 1.535(3) . ?
C5 C6 1.411(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.443(3) . ?
C7 C10 1.532(3) . ?
C7 C9 1.534(3) . ?
C7 C8 1.539(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.523(3) . ?
C11 C12 1.529(3) . ?
C11 C14 1.531(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.520(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.428(3) . ?
C20 C21 1.441(3) . ?
C21 C22 1.380(3) . ?
C21 C26 1.532(3) . ?
C22 C23 1.410(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 C30 1.531(3) . ?
C24 C25 1.414(3) . ?
C24 H24 0.9500 . ?
C25 C34 1.442(3) . ?
C26 C29 1.535(3) . ?
C26 C27 1.536(3) . ?
C26 C28 1.535(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.525(3) . ?
C30 C33 1.532(3) . ?
C30 C32 1.536(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C35 C36 1.521(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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 95.62(7) . . ?
O2 Mg1 N3 85.93(6) . . ?
O1 Mg1 N3 101.87(7) . . ?
O2 Mg1 N1 99.77(6) . . ?
O1 Mg1 N1 86.21(6) . . ?
N3 Mg1 N1 169.69(7) . . ?
O2 Mg1 N4 162.50(6) . . ?
O1 Mg1 N4 87.31(6) . . ?
N3 Mg1 N4 76.59(6) . . ?
N1 Mg1 N4 97.63(6) . . ?
O2 Mg1 N2 84.76(6) . . ?
O1 Mg1 N2 161.74(6) . . ?
N3 Mg1 N2 96.37(6) . . ?
N1 Mg1 N2 75.77(6) . . ?
N4 Mg1 N2 97.82(6) . . ?
C1 O1 Mg1 131.14(13) . . ?
C15 N1 C16 117.82(17) . . ?
C15 N1 Mg1 123.21(13) . . ?
C16 N1 Mg1 117.01(13) . . ?
O1 C1 C6 121.82(18) . . ?
O1 C1 C2 121.54(17) . . ?
C6 C1 C2 116.64(17) . . ?
C20 O2 Mg1 128.83(13) . . ?
C18 N2 C17 109.88(18) . . ?
C18 N2 C19 106.84(19) . . ?
C17 N2 C19 109.35(17) . . ?
C18 N2 Mg1 124.42(14) . . ?
C17 N2 Mg1 98.33(12) . . ?
C19 N2 Mg1 107.29(14) . . ?
C3 C2 C1 118.80(17) . . ?
C3 C2 C7 121.05(18) . . ?
C1 C2 C7 120.06(17) . . ?
C34 N3 C35 118.10(16) . . ?
C34 N3 Mg1 123.36(13) . . ?
C35 N3 Mg1 116.69(12) . . ?
C2 C3 C4 124.70(18) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.6 . . ?
C37 N4 C36 110.72(18) . . ?
C37 N4 C38 106.45(19) . . ?
C36 N4 C38 109.20(17) . . ?
C37 N4 Mg1 121.32(15) . . ?
C36 N4 Mg1 100.64(12) . . ?
C38 N4 Mg1 108.08(14) . . ?
C5 C4 C3 116.25(18) . . ?
C5 C4 C11 123.73(18) . . ?
C3 C4 C11 119.94(18) . . ?
C4 C5 C6 122.33(18) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 121.20(18) . . ?
C5 C6 C15 115.66(17) . . ?
C1 C6 C15 123.00(17) . . ?
C10 C7 C9 108.0(2) . . ?
C10 C7 C2 112.39(17) . . ?
C9 C7 C2 109.23(17) . . ?
C10 C7 C8 106.56(18) . . ?
C9 C7 C8 109.8(2) . . ?
C2 C7 C8 110.75(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 108.1(2) . . ?
C13 C11 C14 108.0(2) . . ?
C12 C11 C14 108.9(2) . . ?
C13 C11 C4 112.19(18) . . ?
C12 C11 C4 109.21(18) . . ?
C14 C11 C4 110.31(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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 127.89(18) . . ?
N1 C15 H15 116.1 . . ?
C6 C15 H15 116.1 . . ?
N1 C16 C17 107.76(16) . . ?
N1 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
N1 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N2 C17 C16 111.36(17) . . ?
N2 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C25 121.55(17) . . ?
O2 C20 C21 121.43(17) . . ?
C25 C20 C21 117.02(17) . . ?
C22 C21 C20 118.53(18) . . ?
C22 C21 C26 121.13(17) . . ?
C20 C21 C26 120.34(17) . . ?
C21 C22 C23 124.97(18) . . ?
C21 C22 H22 117.5 . . ?
C23 C22 H22 117.5 . . ?
C24 C23 C22 116.39(17) . . ?
C24 C23 C30 124.32(18) . . ?
C22 C23 C30 119.29(17) . . ?
C23 C24 C25 121.97(18) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C20 121.07(17) . . ?
C24 C25 C34 115.91(17) . . ?
C20 C25 C34 122.90(17) . . ?
C21 C26 C29 109.30(17) . . ?
C21 C26 C27 112.38(17) . . ?
C29 C26 C27 106.82(18) . . ?
C21 C26 C28 110.20(18) . . ?
C29 C26 C28 110.4(2) . . ?
C27 C26 C28 107.68(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C23 112.34(17) . . ?
C31 C30 C33 108.4(2) . . ?
C23 C30 C33 109.19(19) . . ?
C31 C30 C32 107.8(2) . . ?
C23 C30 C32 109.20(17) . . ?
C33 C30 C32 109.9(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C25 127.36(17) . . ?
N3 C34 H34 116.3 . . ?
C25 C34 H34 116.3 . . ?
N3 C35 C36 107.23(16) . . ?
N3 C35 H35A 110.3 . . ?
C36 C35 H35A 110.3 . . ?
N3 C35 H35B 110.3 . . ?
C36 C35 H35B 110.3 . . ?
H35A C35 H35B 108.5 . . ?
N4 C36 C35 111.05(17) . . ?
N4 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
N4 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_Mg_1_2
_database_code_depnum_ccdc_archive 'CCDC 1844410'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-10-17 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         ?
_chemical_formula_sum            'C36 H58 Mg N4 O2'
_chemical_formula_weight         603.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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                   19.8993(3)
_cell_length_b                   14.4435(2)
_cell_length_c                   25.6572(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.1430(10)
_cell_angle_gamma                90
_cell_volume                     7369.12(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9719
_cell_measurement_theta_min      3.5140
_cell_measurement_theta_max      72.7950

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.671
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_T_min  0.83977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            32351
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.448
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13991
_reflns_number_gt                10608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0727P)²+3.0301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13991
_refine_ls_number_parameters     834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Mg1 Mg 0.88363(4) -0.06489(5) 0.25421(3) 0.03300(16) Uani 1 1 d . . . . .
O1 O 0.83854(8) -0.00448(10) 0.31226(6) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.88927(11) 0.07270(15) 0.22278(8) 0.0414(5) Uani 1 1 d . . . . .
C1 C 0.82748(10) 0.07924(14) 0.32676(8) 0.0299(4) Uani 1 1 d . . . . .
Mg2 Mg 0.53804(3) 0.64403(4) 0.19552(3) 0.02797(15) Uani 1 1 d . . . . .
O2 O 0.97222(8) -0.08456(11) 0.29022(7) 0.0374(3) Uani 1 1 d . . . . .
N2 N 0.93994(13) -0.08674(18) 0.17916(9) 0.0546(6) Uani 1 1 d . . . . .
H00W H 0.9062 -0.0971 0.1499 0.065 Uiso 1 1 calc R U . . .
C2 C 0.80310(10) 0.09934(14) 0.37773(8) 0.0289(4) Uani 1 1 d . . . . .
O3 O 0.56680(8) 0.75532(10) 0.15650(6) 0.0322(3) Uani 1 1 d . . . . .
N3 N 0.86372(10) -0.20525(13) 0.27674(8) 0.0382(4) Uani 1 1 d . . . . .
C3 C 0.78628(11) 0.18977(15) 0.39004(9) 0.0329(4) Uani 1 1 d . . . . .
H3 H 0.7695 0.2014 0.4236 0.039 Uiso 1 1 calc R U . . .
O4 O 0.53800(7) 0.67860(10) 0.27034(6) 0.0292(3) Uani 1 1 d . . . . .
N4 N 0.78032(11) -0.09804(16) 0.21197(8) 0.0443(5) Uani 1 1 d . . . . .
H00C H 0.7885 -0.1243 0.1767 0.053 Uiso 1 1 calc R U . . .
C4 C 0.79257(12) 0.26522(15) 0.35593(10) 0.0387(5) Uani 1 1 d . . . . .
N5 N 0.64068(9) 0.60224(11) 0.19084(7) 0.0290(4) Uani 1 1 d . . . . .
C5 C 0.82021(13) 0.24697(16) 0.30895(10) 0.0420(5) Uani 1 1 d . . . . .
H5 H 0.8274 0.2970 0.2858 0.050 Uiso 1 1 calc R U . . .
N6 N 0.53783(11) 0.49522(13) 0.22830(8) 0.0403(4) Uani 1 1 d . . . . .
H00B H 0.5404 0.5053 0.2669 0.048 Uiso 1 1 calc R U . . .
C6 C 0.83844(12) 0.15684(16) 0.29343(9) 0.0363(5) Uani 1 1 d . . . . .
N7 N 0.43154(10) 0.66428(14) 0.19576(9) 0.0431(5) Uani 1 1 d . . . . .
C7 C 0.79765(11) 0.02059(14) 0.41750(8) 0.0300(4) Uani 1 1 d . . . . .
N8 N 0.49989(14) 0.59357(19) 0.11343(9) 0.0585(6) Uani 1 1 d . . . . .
H00R H 0.5033 0.6515 0.0923 0.070 Uiso 1 1 calc R U . . .
C8 C 0.86766(12) -0.02226(15) 0.42881(9) 0.0355(5) Uani 1 1 d . . . . .
H8A H 0.8974 0.0241 0.4453 0.053 Uiso 1 1 calc R U . . .
H8B H 0.8866 -0.0428 0.3960 0.053 Uiso 1 1 calc R U . . .
H8C H 0.8635 -0.0754 0.4522 0.053 Uiso 1 1 calc R U . . .
C9 C 0.74913(12) -0.05493(16) 0.39663(9) 0.0383(5) Uani 1 1 d . . . . .
H9A H 0.7445 -0.1030 0.4232 0.057 Uiso 1 1 calc R U . . .
H9B H 0.7670 -0.0825 0.3651 0.057 Uiso 1 1 calc R U . . .
H9C H 0.7050 -0.0274 0.3883 0.057 Uiso 1 1 calc R U . . .
C10 C 0.77083(13) 0.05388(16) 0.46958(9) 0.0403(5) Uani 1 1 d . . . . .
H10A H 0.7260 0.0807 0.4637 0.060 Uiso 1 1 calc R U . . .
H10B H 0.8012 0.1009 0.4848 0.060 Uiso 1 1 calc R U . . .
H10C H 0.7682 0.0013 0.4936 0.060 Uiso 1 1 calc R U . . .
C11 C 0.77000(15) 0.36364(17) 0.36985(11) 0.0495(6) Uani 1 1 d . . . . .
C12 C 0.73339(15) 0.36753(19) 0.42165(12) 0.0548(7) Uani 1 1 d . . . . .
H12A H 0.7188 0.4312 0.4281 0.082 Uiso 1 1 calc R U . . .
H12B H 0.7640 0.3473 0.4502 0.082 Uiso 1 1 calc R U . . .
H12C H 0.6941 0.3266 0.4196 0.082 Uiso 1 1 calc R U . . .
C13 C 0.7200(3) 0.3977(3) 0.32830(16) 0.1087(19) Uani 1 1 d . . . . .
H13A H 0.7425 0.4040 0.2951 0.163 Uiso 1 1 calc R U . . .
H13B H 0.7022 0.4580 0.3386 0.163 Uiso 1 1 calc R U . . .
H13C H 0.6830 0.3532 0.3243 0.163 Uiso 1 1 calc R U . . .
C14 C 0.8311(2) 0.4280(2) 0.37492(16) 0.0762(11) Uani 1 1 d . . . . .
H14A H 0.8544 0.4288 0.3419 0.114 Uiso 1 1 calc R U . . .
H14B H 0.8619 0.4055 0.4028 0.114 Uiso 1 1 calc R U . . .
H14C H 0.8162 0.4907 0.3832 0.114 Uiso 1 1 calc R U . . .
C15 C 0.87013(13) 0.14803(17) 0.24402(10) 0.0429(5) Uani 1 1 d . . . . .
H15 H 0.8776 0.2037 0.2254 0.051 Uiso 1 1 calc R U . . .
C16 C 0.92203(17) 0.0793(2) 0.17260(11) 0.0574(7) Uani 1 1 d . . . . .
H16A H 0.9442 0.1403 0.1694 0.069 Uiso 1 1 calc R U . . .
H16B H 0.8883 0.0725 0.1435 0.069 Uiso 1 1 calc R U . . .
C17 C 0.97379(16) 0.0024(2) 0.17064(12) 0.0586(7) Uani 1 1 d . . . . .
H17A H 0.9948 0.0022 0.1363 0.070 Uiso 1 1 calc R U . . .
H17B H 1.0095 0.0123 0.1980 0.070 Uiso 1 1 calc R U . . .
C18 C 0.98782(19) -0.1650(2) 0.18042(15) 0.0725(10) Uani 1 1 d . . . . .
H18A H 1.0125 -0.1657 0.1481 0.109 Uiso 1 1 calc R U . . .
H18B H 0.9631 -0.2232 0.1838 0.109 Uiso 1 1 calc R U . . .
H18C H 1.0196 -0.1578 0.2103 0.109 Uiso 1 1 calc R U . . .
C19 C 0.98717(10) -0.13040(14) 0.33203(9) 0.0313(4) Uani 1 1 d . . . . .
C20 C 0.95072(10) -0.21131(14) 0.34637(9) 0.0315(4) Uani 1 1 d . . . . .
C21 C 0.96897(11) -0.26114(14) 0.39179(9) 0.0322(4) Uani 1 1 d . . . . .
H21 H 0.9439 -0.3148 0.4001 0.039 Uiso 1 1 calc R U . . .
C22 C 1.02177(11) -0.23501(14) 0.42462(9) 0.0321(4) Uani 1 1 d . . . . .
C23 C 1.05638(11) -0.15377(15) 0.41082(9) 0.0333(4) Uani 1 1 d . . . . .
H23 H 1.0923 -0.1335 0.4335 0.040 Uiso 1 1 calc R U . . .
C24 C 1.04178(10) -0.10219(14) 0.36700(9) 0.0319(4) Uani 1 1 d . . . . .
C25 C 1.04343(14) -0.28621(17) 0.47449(9) 0.0425(5) Uani 1 1 d . . . . .
C26 C 1.00693(15) -0.37873(17) 0.47966(10) 0.0460(6) Uani 1 1 d . . . . .
H26A H 0.9584 -0.3678 0.4808 0.069 Uiso 1 1 calc R U . . .
H26B H 1.0227 -0.4096 0.5119 0.069 Uiso 1 1 calc R U . . .
H26C H 1.0163 -0.4181 0.4497 0.069 Uiso 1 1 calc R U . . .
C27 C 1.11898(15) -0.3081(2) 0.47358(13) 0.0612(8) Uani 1 1 d . . . . .
H27A H 1.1283 -0.3431 0.4419 0.092 Uiso 1 1 calc R U . . .
H27B H 1.1322 -0.3449 0.5043 0.092 Uiso 1 1 calc R U . . .
H27C H 1.1446 -0.2501 0.4739 0.092 Uiso 1 1 calc R U . . .
C28 C 1.0295(2) -0.2262(2) 0.52192(12) 0.0756(12) Uani 1 1 d . . . . .
H28A H 1.0540 -0.1676 0.5195 0.113 Uiso 1 1 calc R U . . .
H28B H 1.0444 -0.2589 0.5538 0.113 Uiso 1 1 calc R U . . .
H28C H 0.9812 -0.2137 0.5229 0.113 Uiso 1 1 calc R U . . .
C29 C 1.08152(12) -0.01397(16) 0.35502(11) 0.0407(5) Uani 1 1 d . . . . .
C30 C 1.13445(14) 0.00832(19) 0.39812(13) 0.0547(7) Uani 1 1 d . . . . .
H30A H 1.1663 -0.0432 0.4017 0.082 Uiso 1 1 calc R U . . .
H30B H 1.1122 0.0177 0.4312 0.082 Uiso 1 1 calc R U . . .
H30C H 1.1587 0.0648 0.3890 0.082 Uiso 1 1 calc R U . . .
C31 C 1.03354(15) 0.06978(17) 0.35073(14) 0.0601(8) Uani 1 1 d . . . . .
H31A H 1.0596 0.1261 0.3447 0.090 Uiso 1 1 calc R U . . .
H31B H 1.0095 0.0761 0.3832 0.090 Uiso 1 1 calc R U . . .
H31C H 1.0011 0.0603 0.3215 0.090 Uiso 1 1 calc R U . . .
C32 C 1.11787(14) -0.0262(2) 0.30404(12) 0.0547(7) Uani 1 1 d . . . . .
H32A H 1.1494 -0.0782 0.3075 0.082 Uiso 1 1 calc R U . . .
H32B H 1.1427 0.0305 0.2964 0.082 Uiso 1 1 calc R U . . .
H32C H 1.0849 -0.0388 0.2756 0.082 Uiso 1 1 calc R U . . .
C33 C 0.89251(12) -0.24439(15) 0.31656(10) 0.0372(5) Uani 1 1 d . . . . .
H33 H 0.8735 -0.3011 0.3276 0.045 Uiso 1 1 calc R U . . .
C34 C 0.80249(14) -0.24649(19) 0.25373(11) 0.0491(6) Uani 1 1 d . . . . .
H34A H 0.7848 -0.2938 0.2775 0.059 Uiso 1 1 calc R U . . .
H34B H 0.8123 -0.2768 0.2203 0.059 Uiso 1 1 calc R U . . .
C35 C 0.75132(12) -0.17029(19) 0.24474(10) 0.0448(6) Uani 1 1 d . . . . .
H35A H 0.7102 -0.1958 0.2272 0.054 Uiso 1 1 calc R U . . .
H35B H 0.7389 -0.1435 0.2786 0.054 Uiso 1 1 calc R U . . .
C36 C 0.73555(16) -0.0181(2) 0.20623(14) 0.0662(9) Uani 1 1 d . . . . .
H36A H 0.6901 -0.0392 0.1961 0.099 Uiso 1 1 calc R U . . .
H36B H 0.7521 0.0233 0.1793 0.099 Uiso 1 1 calc R U . . .
H36C H 0.7345 0.0152 0.2395 0.099 Uiso 1 1 calc R U . . .
C37 C 0.61746(10) 0.77466(13) 0.12845(7) 0.0259(4) Uani 1 1 d . . . . .
C38 C 0.67692(10) 0.71835(13) 0.12913(8) 0.0274(4) Uani 1 1 d . . . . .
C39 C 0.73165(11) 0.74114(14) 0.09872(9) 0.0329(4) Uani 1 1 d . . . . .
H39 H 0.7702 0.7024 0.1004 0.039 Uiso 1 1 calc R U . . .
C40 C 0.73168(11) 0.81732(15) 0.06668(9) 0.0352(5) Uani 1 1 d . . . . .
C41 C 0.67277(11) 0.87195(14) 0.06573(9) 0.0331(4) Uani 1 1 d . . . . .
H41 H 0.6713 0.9246 0.0435 0.040 Uiso 1 1 calc R U . . .
C42 C 0.61733(10) 0.85428(13) 0.09469(8) 0.0277(4) Uani 1 1 d . . . . .
C43 C 0.55551(11) 0.91813(14) 0.09167(9) 0.0330(5) Uani 1 1 d . . . . .
C44 C 0.54420(17) 0.9602(2) 0.14526(11) 0.0574(8) Uani 1 1 d . . . . .
H44A H 0.5024 0.9961 0.1440 0.086 Uiso 1 1 calc R U . . .
H44B H 0.5820 1.0009 0.1551 0.086 Uiso 1 1 calc R U . . .
H44C H 0.5409 0.9106 0.1711 0.086 Uiso 1 1 calc R U . . .
C45 C 0.49353(12) 0.86440(16) 0.07238(10) 0.0393(5) Uani 1 1 d . . . . .
H45A H 0.4834 0.8159 0.0976 0.059 Uiso 1 1 calc R U . . .
H45B H 0.5022 0.8361 0.0386 0.059 Uiso 1 1 calc R U . . .
H45C H 0.4552 0.9067 0.0685 0.059 Uiso 1 1 calc R U . . .
C46 C 0.56469(14) 0.99860(17) 0.05364(12) 0.0511(7) Uani 1 1 d . . . . .
H46A H 0.5714 0.9741 0.0186 0.077 Uiso 1 1 calc R U . . .
H46B H 0.6040 1.0353 0.0650 0.077 Uiso 1 1 calc R U . . .
H46C H 0.5245 1.0379 0.0530 0.077 Uiso 1 1 calc R U . . .
C47 C 0.79142(13) 0.84166(18) 0.03367(12) 0.0472(6) Uani 1 1 d . . . . .
C48 C 0.8532(3) 0.7748(5) 0.0451(5) 0.135(5) Uani 0.6 1 d . . P A 1
H48A H 0.8652 0.7756 0.0825 0.202 Uiso 0.6 1 calc R U P A 1
H48B H 0.8917 0.7957 0.0254 0.202 Uiso 0.6 1 calc R U P A 1
H48C H 0.8410 0.7117 0.0344 0.202 Uiso 0.6 1 calc R U P A 1
C49 C 0.7734(3) 0.8344(4) -0.0238(3) 0.083(2) Uani 0.6 1 d . . P A 1
H49A H 0.7595 0.7709 -0.0321 0.124 Uiso 0.6 1 calc R U P A 1
H49B H 0.8126 0.8507 -0.0439 0.124 Uiso 0.6 1 calc R U P A 1
H49C H 0.7364 0.8770 -0.0327 0.124 Uiso 0.6 1 calc R U P A 1
C50 C 0.8160(3) 0.9408(4) 0.0456(3) 0.0705(16) Uani 0.6 1 d . . P A 1
H50A H 0.7793 0.9846 0.0384 0.106 Uiso 0.6 1 calc R U P A 1
H50B H 0.8539 0.9555 0.0237 0.106 Uiso 0.6 1 calc R U P A 1
H50C H 0.8306 0.9452 0.0825 0.106 Uiso 0.6 1 calc R U P A 1
C51 C 0.68479(10) 0.63703(14) 0.16166(8) 0.0290(4) Uani 1 1 d . . . . .
H51 H 0.7270 0.6064 0.1613 0.035 Uiso 1 1 calc R U . . .
C52 C 0.65904(12) 0.52091(15) 0.22224(9) 0.0372(5) Uani 1 1 d . . . . .
H52A H 0.6671 0.5393 0.2591 0.045 Uiso 1 1 calc R U . . .
H52B H 0.7009 0.4933 0.2096 0.045 Uiso 1 1 calc R U . . .
C53 C 0.60279(14) 0.45083(15) 0.21825(10) 0.0435(6) Uani 1 1 d . . . . .
H53A H 0.6010 0.4230 0.1830 0.052 Uiso 1 1 calc R U . . .
H53B H 0.6115 0.4007 0.2439 0.052 Uiso 1 1 calc R U . . .
C54 C 0.48183(16) 0.43013(18) 0.22139(11) 0.0520(7) Uani 1 1 d . . . . .
H54A H 0.4794 0.4081 0.1852 0.078 Uiso 1 1 calc R U . . .
H54B H 0.4397 0.4613 0.2293 0.078 Uiso 1 1 calc R U . . .
H54C H 0.4889 0.3774 0.2450 0.078 Uiso 1 1 calc R U . . .
C55 C 0.49272(11) 0.69746(12) 0.30380(9) 0.0301(4) Uani 1 1 d . . . . .
C56 C 0.51082(12) 0.71901(13) 0.35714(9) 0.0336(5) Uani 1 1 d . . . . .
C57 C 0.46014(14) 0.73929(16) 0.39118(11) 0.0461(6) Uani 1 1 d . . . . .
H57 H 0.4730 0.7539 0.4263 0.055 Uiso 1 1 calc R U . . .
C58 C 0.39220(15) 0.73969(18) 0.37740(12) 0.0525(7) Uani 1 1 d . . . . .
C59 C 0.37471(12) 0.71890(16) 0.32692(13) 0.0518(7) Uani 1 1 d . . . . .
H59 H 0.3284 0.7184 0.3165 0.062 Uiso 1 1 calc R U . . .
C60 C 0.42288(11) 0.69795(14) 0.28913(10) 0.0366(5) Uani 1 1 d . . . . .
C61 C 0.58495(13) 0.71723(15) 0.37700(9) 0.0361(5) Uani 1 1 d . . . . .
C62 C 0.62937(13) 0.78046(17) 0.34453(10) 0.0436(5) Uani 1 1 d . . . . .
H62A H 0.6759 0.7774 0.3583 0.065 Uiso 1 1 calc R U . . .
H62B H 0.6131 0.8444 0.3465 0.065 Uiso 1 1 calc R U . . .
H62C H 0.6274 0.7599 0.3081 0.065 Uiso 1 1 calc R U . . .
C63 C 0.61256(13) 0.61843(16) 0.37349(10) 0.0418(5) Uani 1 1 d . . . . .
H63A H 0.6604 0.6182 0.3841 0.063 Uiso 1 1 calc R U . . .
H63B H 0.6071 0.5962 0.3375 0.063 Uiso 1 1 calc R U . . .
H63C H 0.5879 0.5778 0.3966 0.063 Uiso 1 1 calc R U . . .
C64 C 0.59487(18) 0.7483(2) 0.43410(11) 0.0594(7) Uani 1 1 d . . . . .
H64A H 0.5713 0.7055 0.4568 0.089 Uiso 1 1 calc R U . . .
H64B H 0.5766 0.8109 0.4381 0.089 Uiso 1 1 calc R U . . .
H64C H 0.6430 0.7485 0.4439 0.089 Uiso 1 1 calc R U . . .
C65 C 0.33748(19) 0.7629(3) 0.41627(16) 0.0777(12) Uani 1 1 d . . . . .
C66 C 0.3650(3) 0.7681(4) 0.47187(16) 0.126(2) Uani 1 1 d . . . . .
H66A H 0.3955 0.8211 0.4756 0.189 Uiso 1 1 calc R U . . .
H66B H 0.3895 0.7110 0.4806 0.189 Uiso 1 1 calc R U . . .
H66C H 0.3277 0.7757 0.4955 0.189 Uiso 1 1 calc R U . . .
C67 C 0.3035(3) 0.8503(3) 0.40212(19) 0.125(2) Uani 1 1 d . . . . .
H67A H 0.2707 0.8653 0.4284 0.187 Uiso 1 1 calc R U . . .
H67B H 0.2803 0.8436 0.3679 0.187 Uiso 1 1 calc R U . . .
H67C H 0.3368 0.9000 0.4006 0.187 Uiso 1 1 calc R U . . .
C68 C 0.2880(3) 0.6820(4) 0.4184(3) 0.139(3) Uani 1 1 d . . . . .
H68A H 0.2585 0.6907 0.4477 0.209 Uiso 1 1 calc R U . . .
H68B H 0.3130 0.6239 0.4230 0.209 Uiso 1 1 calc R U . . .
H68C H 0.2608 0.6795 0.3858 0.209 Uiso 1 1 calc R U . . .
C69 C 0.39750(11) 0.68146(15) 0.23658(12) 0.0451(6) Uani 1 1 d . . . . .
H69 H 0.3500 0.6835 0.2313 0.054 Uiso 1 1 calc R U . . .
C70 C 0.39559(15) 0.6547(2) 0.14505(13) 0.0612(8) Uani 1 1 d . . . . .
H70A H 0.3973 0.7141 0.1258 0.073 Uiso 1 1 calc R U . . .
H70B H 0.3478 0.6396 0.1504 0.073 Uiso 1 1 calc R U . . .
C71 C 0.42675(17) 0.5801(2) 0.11380(12) 0.0642(8) Uani 1 1 d . . . . .
H71A H 0.4166 0.5190 0.1291 0.077 Uiso 1 1 calc R U . . .
H71B H 0.4077 0.5815 0.0776 0.077 Uiso 1 1 calc R U . . .
C72 C 0.5342(2) 0.5280(3) 0.08180(14) 0.0904(13) Uani 1 1 d . . . . .
H72A H 0.5292 0.4657 0.0963 0.136 Uiso 1 1 calc R U . . .
H72B H 0.5820 0.5440 0.0813 0.136 Uiso 1 1 calc R U . . .
H72C H 0.5147 0.5295 0.0461 0.136 Uiso 1 1 calc R U . . .
C48A C 0.8079(3) 0.7584(5) 0.0006(3) 0.0449(14) Uani 0.4 1 d . . P A 2
H48D H 0.8454 0.7737 -0.0216 0.067 Uiso 0.4 1 calc R U P A 2
H48E H 0.7685 0.7416 -0.0214 0.067 Uiso 0.4 1 calc R U P A 2
H48F H 0.8206 0.7063 0.0233 0.067 Uiso 0.4 1 calc R U P A 2
C49A C 0.7756(4) 0.9241(5) -0.0029(3) 0.0488(15) Uani 0.4 1 d . . P A 2
H49D H 0.7663 0.9792 0.0180 0.073 Uiso 0.4 1 calc R U P A 2
H49E H 0.7362 0.9095 -0.0254 0.073 Uiso 0.4 1 calc R U P A 2
H49F H 0.8143 0.9362 -0.0244 0.073 Uiso 0.4 1 calc R U P A 2
C50A C 0.8477(3) 0.8674(5) 0.0706(2) 0.0455(15) Uani 0.4 1 d . . P A 2
H50D H 0.8363 0.9245 0.0889 0.068 Uiso 0.4 1 calc R U P A 2
H50E H 0.8886 0.8772 0.0512 0.068 Uiso 0.4 1 calc R U P A 2
H50F H 0.8553 0.8175 0.0960 0.068 Uiso 0.4 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
Mg1 O1 1.9711(16) . ?
Mg1 O2 1.9800(17) . ?
Mg1 N3 2.149(2) . ?
Mg1 N1 2.149(2) . ?
Mg1 N2 2.285(2) . ?
Mg1 N4 2.337(2) . ?
O1 C1 1.287(3) . ?
N1 C15 1.281(3) . ?
N1 C16 1.468(3) . ?
C1 C6 1.431(3) . ?
C1 C2 1.441(3) . ?
Mg2 O4 1.9837(15) . ?
Mg2 O3 1.9890(16) . ?
Mg2 N5 2.1375(18) . ?
Mg2 N7 2.140(2) . ?
Mg2 N6 2.308(2) . ?
Mg2 N8 2.329(2) . ?
O2 C19 1.286(3) . ?
N2 C17 1.473(4) . ?
N2 C18 1.478(4) . ?
N2 H00W 1.0000 . ?
C2 C3 1.388(3) . ?
C2 C7 1.535(3) . ?
O3 C37 1.291(3) . ?
N3 C33 1.284(3) . ?
N3 C34 1.461(3) . ?
C3 C4 1.406(3) . ?
C3 H3 0.9500 . ?
O4 C55 1.296(2) . ?
N4 C36 1.463(4) . ?
N4 C35 1.472(3) . ?
N4 H00C 1.0000 . ?
C4 C5 1.369(4) . ?
C4 C11 1.537(3) . ?
N5 C51 1.278(3) . ?
N5 C52 1.463(2) . ?
C5 C6 1.413(3) . ?
C5 H5 0.9500 . ?
N6 C54 1.464(3) . ?
N6 C53 1.474(3) . ?
N6 H00B 1.0000 . ?
C6 C15 1.442(3) . ?
N7 C69 1.292(4) . ?
N7 C70 1.468(3) . ?
C7 C10 1.534(3) . ?
C7 C9 1.540(3) . ?
C7 C8 1.542(3) . ?
N8 C72 1.436(5) . ?
N8 C71 1.469(4) . ?
N8 H00R 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.512(4) . ?
C11 C14 1.533(5) . ?
C11 C12 1.540(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.517(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.431(3) . ?
C19 C24 1.442(3) . ?
C20 C21 1.406(3) . ?
C20 C33 1.445(3) . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.412(3) . ?
C22 C25 1.526(3) . ?
C23 C24 1.371(3) . ?
C23 H23 0.9500 . ?
C24 C29 1.537(3) . ?
C25 C28 1.528(4) . ?
C25 C26 1.529(3) . ?
C25 C27 1.537(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32 1.529(4) . ?
C29 C30 1.533(4) . ?
C29 C31 1.542(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 C35 1.511(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.435(3) . ?
C37 C42 1.439(3) . ?
C38 C39 1.402(3) . ?
C38 C51 1.446(3) . ?
C39 C40 1.374(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.413(3) . ?
C40 C47 1.526(3) . ?
C41 C42 1.377(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.537(3) . ?
C43 C45 1.524(3) . ?
C43 C44 1.528(3) . ?
C43 C46 1.533(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C50A 1.487(7) . ?
C47 C49 1.508(8) . ?
C47 C48A 1.515(7) . ?
C47 C50 1.540(6) . ?
C47 C49A 1.541(7) . ?
C47 C48 1.582(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C52 C53 1.510(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.426(3) . ?
C55 C56 1.436(3) . ?
C56 C57 1.390(3) . ?
C56 C61 1.543(4) . ?
C57 C58 1.384(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.362(5) . ?
C58 C65 1.541(3) . ?
C59 C60 1.421(3) . ?
C59 H59 0.9500 . ?
C60 C69 1.442(4) . ?
C61 C63 1.533(3) . ?
C61 C62 1.538(3) . ?
C61 C64 1.538(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.471(5) . ?
C65 C66 1.511(7) . ?
C65 C68 1.531(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C70 C71 1.492(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?

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 97.67(7) . . ?
O1 Mg1 N3 96.92(7) . . ?
O2 Mg1 N3 84.78(7) . . ?
O1 Mg1 N1 84.60(7) . . ?
O2 Mg1 N1 104.46(8) . . ?
N3 Mg1 N1 170.39(9) . . ?
O1 Mg1 N2 161.65(9) . . ?
O2 Mg1 N2 85.25(9) . . ?
N3 Mg1 N2 101.39(9) . . ?
N1 Mg1 N2 77.14(9) . . ?
O1 Mg1 N4 91.36(7) . . ?
O2 Mg1 N4 159.93(8) . . ?
N3 Mg1 N4 76.33(8) . . ?
N1 Mg1 N4 94.17(8) . . ?
N2 Mg1 N4 91.81(9) . . ?
C1 O1 Mg1 136.23(14) . . ?
C15 N1 C16 117.8(2) . . ?
C15 N1 Mg1 127.24(16) . . ?
C16 N1 Mg1 114.84(17) . . ?
O1 C1 C6 122.1(2) . . ?
O1 C1 C2 121.24(18) . . ?
C6 C1 C2 116.64(19) . . ?
O4 Mg2 O3 107.12(7) . . ?
O4 Mg2 N5 99.23(7) . . ?
O3 Mg2 N5 84.63(7) . . ?
O4 Mg2 N7 85.79(8) . . ?
O3 Mg2 N7 101.23(7) . . ?
N5 Mg2 N7 170.90(8) . . ?
O4 Mg2 N6 83.20(7) . . ?
O3 Mg2 N6 160.12(8) . . ?
N5 Mg2 N6 76.83(7) . . ?
N7 Mg2 N6 96.37(8) . . ?
O4 Mg2 N8 160.40(9) . . ?
O3 Mg2 N8 83.56(9) . . ?
N5 Mg2 N8 98.09(9) . . ?
N7 Mg2 N8 75.88(10) . . ?
N6 Mg2 N8 91.90(9) . . ?
C19 O2 Mg1 129.59(14) . . ?
C17 N2 C18 111.9(3) . . ?
C17 N2 Mg1 104.23(16) . . ?
C18 N2 Mg1 115.0(2) . . ?
C17 N2 H00W 108.5 . . ?
C18 N2 H00W 108.5 . . ?
Mg1 N2 H00W 108.5 . . ?
C3 C2 C1 119.23(19) . . ?
C3 C2 C7 121.50(19) . . ?
C1 C2 C7 119.26(18) . . ?
C37 O3 Mg2 134.50(12) . . ?
C33 N3 C34 118.9(2) . . ?
C33 N3 Mg1 123.25(15) . . ?
C34 N3 Mg1 115.81(17) . . ?
C2 C3 C4 124.0(2) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C55 O4 Mg2 135.98(14) . . ?
C36 N4 C35 111.5(2) . . ?
C36 N4 Mg1 114.00(17) . . ?
C35 N4 Mg1 103.73(14) . . ?
C36 N4 H00C 109.1 . . ?
C35 N4 H00C 109.1 . . ?
Mg1 N4 H00C 109.1 . . ?
C5 C4 C3 116.5(2) . . ?
C5 C4 C11 120.9(2) . . ?
C3 C4 C11 122.6(2) . . ?
C51 N5 C52 118.39(18) . . ?
C51 N5 Mg2 126.92(13) . . ?
C52 N5 Mg2 114.54(14) . . ?
C4 C5 C6 122.8(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C54 N6 C53 111.59(19) . . ?
C54 N6 Mg2 124.45(17) . . ?
C53 N6 Mg2 109.13(14) . . ?
C54 N6 H00B 102.9 . . ?
C53 N6 H00B 102.9 . . ?
Mg2 N6 H00B 102.9 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C15 117.0(2) . . ?
C1 C6 C15 122.5(2) . . ?
C69 N7 C70 118.9(2) . . ?
C69 N7 Mg2 125.29(17) . . ?
C70 N7 Mg2 115.76(19) . . ?
C10 C7 C2 112.48(18) . . ?
C10 C7 C9 106.91(18) . . ?
C2 C7 C9 110.65(17) . . ?
C10 C7 C8 107.65(18) . . ?
C2 C7 C8 109.68(17) . . ?
C9 C7 C8 109.36(18) . . ?
C72 N8 C71 114.1(3) . . ?
C72 N8 Mg2 124.9(2) . . ?
C71 N8 Mg2 108.97(19) . . ?
C72 N8 H00R 101.6 . . ?
C71 N8 H00R 101.6 . . ?
Mg2 N8 H00R 101.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 111.2(3) . . ?
C13 C11 C4 109.1(2) . . ?
C14 C11 C4 110.0(2) . . ?
C13 C11 C12 106.1(3) . . ?
C14 C11 C12 107.7(2) . . ?
C4 C11 C12 112.7(2) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 126.5(2) . . ?
N1 C15 H15 116.7 . . ?
C6 C15 H15 116.7 . . ?
N1 C16 C17 107.8(2) . . ?
N1 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
N1 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.5 . . ?
N2 C17 C16 108.7(2) . . ?
N2 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
N2 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20 122.1(2) . . ?
O2 C19 C24 121.27(19) . . ?
C20 C19 C24 116.6(2) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 C33 116.52(19) . . ?
C19 C20 C33 122.5(2) . . ?
C22 C21 C20 122.36(19) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 116.3(2) . . ?
C21 C22 C25 124.49(19) . . ?
C23 C22 C25 119.2(2) . . ?
C24 C23 C22 124.5(2) . . ?
C24 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
C23 C24 C19 119.24(19) . . ?
C23 C24 C29 121.3(2) . . ?
C19 C24 C29 119.4(2) . . ?
C22 C25 C28 109.8(2) . . ?
C22 C25 C26 112.1(2) . . ?
C28 C25 C26 109.0(2) . . ?
C22 C25 C27 109.4(2) . . ?
C28 C25 C27 109.6(3) . . ?
C26 C25 C27 106.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C30 107.9(2) . . ?
C32 C29 C24 109.8(2) . . ?
C30 C29 C24 112.0(2) . . ?
C32 C29 C31 109.9(2) . . ?
C30 C29 C31 107.1(2) . . ?
C24 C29 C31 110.04(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C20 126.9(2) . . ?
N3 C33 H33 116.5 . . ?
C20 C33 H33 116.5 . . ?
N3 C34 C35 108.2(2) . . ?
N3 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
N3 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N4 C35 C34 109.1(2) . . ?
N4 C35 H35A 109.9 . . ?
C34 C35 H35A 109.9 . . ?
N4 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C38 122.08(18) . . ?
O3 C37 C42 121.63(17) . . ?
C38 C37 C42 116.28(18) . . ?
C39 C38 C37 121.15(18) . . ?
C39 C38 C51 116.23(18) . . ?
C37 C38 C51 122.60(19) . . ?
C40 C39 C38 122.59(19) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C41 116.0(2) . . ?
C39 C40 C47 122.3(2) . . ?
C41 C40 C47 121.7(2) . . ?
C42 C41 C40 124.64(19) . . ?
C42 C41 H41 117.7 . . ?
C40 C41 H41 117.7 . . ?
C41 C42 C37 119.30(18) . . ?
C41 C42 C43 121.16(18) . . ?
C37 C42 C43 119.54(19) . . ?
C45 C43 C44 110.5(2) . . ?
C45 C43 C46 107.08(18) . . ?
C44 C43 C46 107.3(2) . . ?
C45 C43 C42 110.32(17) . . ?
C44 C43 C42 109.74(17) . . ?
C46 C43 C42 111.9(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50A C47 C48A 112.4(4) . . ?
C50A C47 C40 106.7(3) . . ?
C49 C47 C40 111.4(3) . . ?
C48A C47 C40 108.6(3) . . ?
C49 C47 C50 108.8(4) . . ?
C40 C47 C50 110.6(3) . . ?
C50A C47 C49A 109.0(4) . . ?
C48A C47 C49A 108.4(4) . . ?
C40 C47 C49A 111.7(3) . . ?
C49 C47 C48 107.1(6) . . ?
C40 C47 C48 111.9(3) . . ?
C50 C47 C48 106.9(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 C38 126.56(18) . . ?
N5 C51 H51 116.7 . . ?
C38 C51 H51 116.7 . . ?
N5 C52 C53 109.38(19) . . ?
N5 C52 H52A 109.8 . . ?
C53 C52 H52A 109.8 . . ?
N5 C52 H52B 109.8 . . ?
C53 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
N6 C53 C52 110.45(18) . . ?
N6 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
N6 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
N6 C54 H54A 109.5 . . ?
N6 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N6 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C55 C60 121.4(2) . . ?
O4 C55 C56 121.4(2) . . ?
C60 C55 C56 117.24(19) . . ?
C57 C56 C55 118.8(2) . . ?
C57 C56 C61 120.2(2) . . ?
C55 C56 C61 120.92(18) . . ?
C58 C57 C56 124.4(3) . . ?
C58 C57 H57 117.8 . . ?
C56 C57 H57 117.8 . . ?
C59 C58 C57 117.0(2) . . ?
C59 C58 C65 120.1(3) . . ?
C57 C58 C65 122.9(3) . . ?
C58 C59 C60 122.7(3) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C59 C60 C55 119.8(2) . . ?
C59 C60 C69 116.8(2) . . ?
C55 C60 C69 123.4(2) . . ?
C63 C61 C62 107.8(2) . . ?
C63 C61 C64 107.1(2) . . ?
C62 C61 C64 106.7(2) . . ?
C63 C61 C56 109.66(18) . . ?
C62 C61 C56 111.90(19) . . ?
C64 C61 C56 113.4(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C65 C66 109.7(4) . . ?
C67 C65 C68 111.9(4) . . ?
C66 C65 C68 102.4(4) . . ?
C67 C65 C58 110.9(3) . . ?
C66 C65 C58 112.5(3) . . ?
C68 C65 C58 109.1(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 C60 127.9(2) . . ?
N7 C69 H69 116.1 . . ?
C60 C69 H69 116.1 . . ?
N7 C70 C71 110.2(2) . . ?
N7 C70 H70A 109.6 . . ?
C71 C70 H70A 109.6 . . ?
N7 C70 H70B 109.6 . . ?
C71 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
N8 C71 C70 109.9(2) . . ?
N8 C71 H71A 109.7 . . ?
C70 C71 H71A 109.7 . . ?
N8 C71 H71B 109.7 . . ?
C70 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
N8 C72 H72A 109.5 . . ?
N8 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N8 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C47 C48A H48D 109.5 . . ?
C47 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47 C49A H49D 109.5 . . ?
C47 C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C47 C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47 C50A H50D 109.5 . . ?
C47 C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C47 C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_Zn_4_4
_database_code_depnum_ccdc_archive 'CCDC 1844407'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-10-17 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         ?
_chemical_formula_sum            'C54 H84 N4 O2 Zn'
_chemical_formula_weight         886.62

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

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

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

_cell_length_a                   13.4614(7)
_cell_length_b                   11.9750(7)
_cell_length_c                   31.0390(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.965(4)
_cell_angle_gamma                90
_cell_volume                     5002.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2543
_cell_measurement_theta_min      3.5350
_cell_measurement_theta_max      24.4460

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.534
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_T_min  0.98274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            68799
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.403
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_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             9486
_reflns_number_gt                6780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0564P)²+3.1952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9486
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38543(2) 0.52113(3) 0.72985(2) 0.02064(11) Uani 1 1 d . . . . .
O1 O 0.33768(13) 0.36937(16) 0.70625(6) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.48135(17) 0.4204(2) 0.76873(7) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.3991(2) 0.2924(2) 0.69394(9) 0.0192(6) Uani 1 1 d . . . . .
O2 O 0.48596(14) 0.55830(16) 0.68430(6) 0.0244(4) Uani 1 1 d . . . . .
N2 N 0.46057(17) 0.6497(2) 0.77367(8) 0.0260(6) Uani 1 1 d . . . . .
H2 H 0.4163 0.6635 0.7986 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3812(2) 0.2303(2) 0.65452(9) 0.0201(6) Uani 1 1 d . . . . .
N3 N 0.28400(16) 0.62009(19) 0.69515(8) 0.0224(5) Uani 1 1 d . . . . .
C3 C 0.4463(2) 0.1453(2) 0.64428(9) 0.0223(6) Uani 1 1 d . . . . .
H3 H 0.4333 0.1046 0.6185 0.027 Uiso 1 1 calc R U . . .
N4 N 0.24957(18) 0.5253(2) 0.77415(8) 0.0272(6) Uani 1 1 d . . . . .
H4 H 0.2514 0.5964 0.7910 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5300(2) 0.1148(2) 0.66905(9) 0.0211(6) Uani 1 1 d . . . . .
C5 C 0.5482(2) 0.1764(2) 0.70559(9) 0.0220(6) Uani 1 1 d . . . . .
H5 H 0.6048 0.1587 0.7229 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4861(2) 0.2649(2) 0.71845(9) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.5961(2) 0.0196(2) 0.65337(10) 0.0274(7) Uani 1 1 d . . . . .
C8 C 0.6412(3) 0.0525(3) 0.61005(11) 0.0435(9) Uani 1 1 d . . . . .
H8A H 0.6854 0.1167 0.6142 0.065 Uiso 1 1 calc R U . . .
H8B H 0.5878 0.0722 0.5896 0.065 Uiso 1 1 calc R U . . .
H8C H 0.6791 -0.0105 0.5987 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6797(3) -0.0063(3) 0.68543(12) 0.0440(9) Uani 1 1 d . . . . .
H9A H 0.7218 0.0599 0.6892 0.066 Uiso 1 1 calc R U . . .
H9B H 0.7197 -0.0682 0.6745 0.066 Uiso 1 1 calc R U . . .
H9C H 0.6514 -0.0273 0.7132 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5345(2) -0.0868(3) 0.64716(12) 0.0387(8) Uani 1 1 d . . . . .
H10A H 0.5774 -0.1472 0.6371 0.058 Uiso 1 1 calc R U . . .
H10B H 0.4815 -0.0731 0.6258 0.058 Uiso 1 1 calc R U . . .
H10C H 0.5052 -0.1082 0.6746 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2956(2) 0.2639(2) 0.62433(9) 0.0217(6) Uani 1 1 d . . . . .
C12 C 0.2900(2) 0.1928(3) 0.58302(10) 0.0299(7) Uani 1 1 d . . . . .
H12A H 0.3534 0.1994 0.5675 0.036 Uiso 1 1 calc R U . . .
H12B H 0.2807 0.1134 0.5908 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2041(2) 0.2305(3) 0.55341(11) 0.0381(8) Uani 1 1 d . . . . .
H13 H 0.2021 0.1827 0.5270 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1058(3) 0.2195(3) 0.57710(11) 0.0438(9) Uani 1 1 d . . . . .
H14A H 0.0502 0.2441 0.5581 0.053 Uiso 1 1 calc R U . . .
H14B H 0.0944 0.1404 0.5849 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1094(2) 0.2913(3) 0.61776(11) 0.0353(8) Uani 1 1 d . . . . .
H15 H 0.0454 0.2841 0.6334 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1951(2) 0.2522(3) 0.64676(10) 0.0284(7) Uani 1 1 d . . . . .
H16A H 0.1845 0.1730 0.6547 0.034 Uiso 1 1 calc R U . . .
H16B H 0.1961 0.2969 0.6736 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3091(2) 0.3858(2) 0.61017(9) 0.0251(7) Uani 1 1 d . . . . .
H17A H 0.3129 0.4344 0.6360 0.030 Uiso 1 1 calc R U . . .
H17B H 0.3724 0.3932 0.5946 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2194(3) 0.3520(3) 0.54057(10) 0.0386(8) Uani 1 1 d . . . . .
H18A H 0.2821 0.3596 0.5246 0.046 Uiso 1 1 calc R U . . .
H18B H 0.1640 0.3769 0.5215 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1264(2) 0.4138(3) 0.60549(11) 0.0380(8) Uani 1 1 d . . . . .
H19A H 0.0705 0.4408 0.5872 0.046 Uiso 1 1 calc R U . . .
H19B H 0.1297 0.4604 0.6318 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2236(2) 0.4241(3) 0.58102(10) 0.0319(7) Uani 1 1 d . . . . .
H20 H 0.2341 0.5038 0.5727 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5182(2) 0.3284(2) 0.75535(9) 0.0230(6) Uani 1 1 d . . . . .
H21 H 0.5726 0.2990 0.7716 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5290(2) 0.4788(3) 0.80457(10) 0.0313(7) Uani 1 1 d . . . . .
H22A H 0.5910 0.4399 0.8134 0.038 Uiso 1 1 calc R U . . .
H22B H 0.4842 0.4806 0.8295 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5523(2) 0.5969(2) 0.79013(10) 0.0280(7) Uani 1 1 d . . . . .
H23A H 0.5796 0.6406 0.8147 0.034 Uiso 1 1 calc R U . . .
H23B H 0.6026 0.5953 0.7672 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4786(3) 0.7568(3) 0.75239(12) 0.0404(8) Uani 1 1 d . . . . .
H24A H 0.5101 0.8086 0.7729 0.061 Uiso 1 1 calc R U . . .
H24B H 0.4152 0.7883 0.7421 0.061 Uiso 1 1 calc R U . . .
H24C H 0.5224 0.7454 0.7279 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4764(2) 0.6036(2) 0.64656(9) 0.0202(6) Uani 1 1 d . . . . .
C26 C 0.3872(2) 0.6576(2) 0.63252(9) 0.0222(6) Uani 1 1 d . . . . .
C27 C 0.3800(2) 0.7083(2) 0.59151(9) 0.0252(7) Uani 1 1 d . . . . .
H27 H 0.3197 0.7444 0.5834 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4562(2) 0.7074(2) 0.56323(9) 0.0268(7) Uani 1 1 d . . . . .
C29 C 0.5433(2) 0.6517(2) 0.57708(9) 0.0251(7) Uani 1 1 d . . . . .
H29 H 0.5970 0.6490 0.5576 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5566(2) 0.6010(2) 0.61642(9) 0.0213(6) Uani 1 1 d . . . . .
C31 C 0.4520(2) 0.7637(3) 0.51888(10) 0.0382(8) Uani 1 1 d . . . . .
C32 C 0.4609(3) 0.6744(3) 0.48352(11) 0.0567(11) Uani 1 1 d . . . . .
H32A H 0.4037 0.6239 0.4846 0.085 Uiso 1 1 calc R U . . .
H32B H 0.5223 0.6316 0.4882 0.085 Uiso 1 1 calc R U . . .
H32C H 0.4625 0.7107 0.4552 0.085 Uiso 1 1 calc R U . . .
C33 C 0.3561(3) 0.8302(4) 0.51206(14) 0.0751(15) Uani 1 1 d . . . . .
H33A H 0.3583 0.8694 0.4844 0.113 Uiso 1 1 calc R U . . .
H33B H 0.3493 0.8846 0.5354 0.113 Uiso 1 1 calc R U . . .
H33C H 0.2992 0.7791 0.5120 0.113 Uiso 1 1 calc R U . . .
C34 C 0.5394(3) 0.8454(3) 0.51479(11) 0.0416(9) Uani 1 1 d . . . . .
H34A H 0.5352 0.8831 0.4868 0.062 Uiso 1 1 calc R U . . .
H34B H 0.6021 0.8042 0.5171 0.062 Uiso 1 1 calc R U . . .
H34C H 0.5366 0.9011 0.5379 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6545(2) 0.5431(2) 0.62875(9) 0.0230(6) Uani 1 1 d . . . . .
C36 C 0.6354(2) 0.4182(2) 0.63855(10) 0.0271(7) Uani 1 1 d . . . . .
H36A H 0.5857 0.4117 0.6616 0.033 Uiso 1 1 calc R U . . .
H36B H 0.6081 0.3810 0.6124 0.033 Uiso 1 1 calc R U . . .
C37 C 0.7317(2) 0.3600(3) 0.65288(11) 0.0363(8) Uani 1 1 d . . . . .
H37 H 0.7175 0.2800 0.6596 0.044 Uiso 1 1 calc R U . . .
C38 C 0.8069(2) 0.3664(3) 0.61643(12) 0.0448(9) Uani 1 1 d . . . . .
H38A H 0.8692 0.3281 0.6253 0.054 Uiso 1 1 calc R U . . .
H38B H 0.7797 0.3286 0.5904 0.054 Uiso 1 1 calc R U . . .
C39 C 0.8284(2) 0.4885(3) 0.60630(11) 0.0400(8) Uani 1 1 d . . . . .
H39 H 0.8770 0.4928 0.5823 0.048 Uiso 1 1 calc R U . . .
C40 C 0.7319(2) 0.5485(3) 0.59265(10) 0.0325(7) Uani 1 1 d . . . . .
H40A H 0.7042 0.5131 0.5663 0.039 Uiso 1 1 calc R U . . .
H40B H 0.7467 0.6275 0.5860 0.039 Uiso 1 1 calc R U . . .
C41 C 0.7023(2) 0.5995(3) 0.66868(10) 0.0310(7) Uani 1 1 d . . . . .
H41A H 0.7175 0.6784 0.6619 0.037 Uiso 1 1 calc R U . . .
H41B H 0.6546 0.5987 0.6926 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7733(2) 0.4178(3) 0.69291(11) 0.0428(9) Uani 1 1 d . . . . .
H42A H 0.8341 0.3787 0.7030 0.051 Uiso 1 1 calc R U . . .
H42B H 0.7240 0.4146 0.7162 0.051 Uiso 1 1 calc R U . . .
C43 C 0.8729(2) 0.5453(3) 0.64646(12) 0.0465(9) Uani 1 1 d . . . . .
H43A H 0.9351 0.5070 0.6554 0.056 Uiso 1 1 calc R U . . .
H43B H 0.8888 0.6241 0.6399 0.056 Uiso 1 1 calc R U . . .
C44 C 0.7978(2) 0.5398(3) 0.68286(11) 0.0392(8) Uani 1 1 d . . . . .
H44 H 0.8263 0.5767 0.7092 0.047 Uiso 1 1 calc R U . . .
C45 C 0.2979(2) 0.6610(2) 0.65747(9) 0.0230(6) Uani 1 1 d . . . . .
H45 H 0.2427 0.6980 0.6445 0.028 Uiso 1 1 calc R U . . .
C46 C 0.1853(2) 0.6300(3) 0.71374(10) 0.0292(7) Uani 1 1 d . . . . .
H46A H 0.1341 0.6319 0.6905 0.035 Uiso 1 1 calc R U . . .
H46B H 0.1807 0.7002 0.7305 0.035 Uiso 1 1 calc R U . . .
C47 C 0.1682(2) 0.5317(3) 0.74264(10) 0.0296(7) Uani 1 1 d . . . . .
H47A H 0.1043 0.5404 0.7576 0.036 Uiso 1 1 calc R U . . .
H47B H 0.1653 0.4622 0.7254 0.036 Uiso 1 1 calc R U . . .
C48 C 0.2424(2) 0.4318(3) 0.80439(11) 0.0384(8) Uani 1 1 d . . . . .
H48A H 0.1775 0.4336 0.8182 0.058 Uiso 1 1 calc R U . . .
H48B H 0.2951 0.4381 0.8264 0.058 Uiso 1 1 calc R U . . .
H48C H 0.2498 0.3613 0.7888 0.058 Uiso 1 1 calc R U . . .
C49 C 0.6244(5) 0.5080(6) 0.9571(2) 0.119(2) Uani 1 1 d . . . . .
H49A H 0.5991 0.5800 0.9467 0.179 Uiso 1 1 calc R U . . .
H49B H 0.6946 0.5155 0.9653 0.179 Uiso 1 1 calc R U . . .
H49C H 0.5864 0.4841 0.9821 0.179 Uiso 1 1 calc R U . . .
C50 C 0.6139(6) 0.4232(9) 0.9221(2) 0.163(4) Uani 1 1 d . . . . .
H50A H 0.6224 0.4625 0.8944 0.195 Uiso 1 1 calc R U . . .
H50B H 0.6703 0.3706 0.9253 0.195 Uiso 1 1 calc R U . . .
C51 C 0.5261(8) 0.3587(8) 0.9185(3) 0.173(4) Uani 1 1 d . . . . .
H51A H 0.5261 0.3201 0.8903 0.208 Uiso 1 1 calc R U . . .
H51B H 0.4686 0.4103 0.9183 0.208 Uiso 1 1 calc R U . . .
C52 C 0.5103(7) 0.2730(6) 0.9529(2) 0.148(3) Uani 1 1 d . . . . .
H52A H 0.5656 0.2186 0.9519 0.178 Uiso 1 1 calc R U . . .
H52B H 0.5142 0.3108 0.9812 0.178 Uiso 1 1 calc R U . . .
C53 C 0.4209(5) 0.2141(6) 0.9503(3) 0.135(3) Uani 1 1 d . . . . .
H53A H 0.4213 0.1657 0.9244 0.162 Uiso 1 1 calc R U . . .
H53B H 0.3654 0.2677 0.9468 0.162 Uiso 1 1 calc R U . . .
C54 C 0.4032(5) 0.1426(5) 0.98961(19) 0.1008(19) Uani 1 1 d . . . . .
H54A H 0.4562 0.0869 0.9924 0.151 Uiso 1 1 calc R U . . .
H54B H 0.3390 0.1047 0.9865 0.151 Uiso 1 1 calc R U . . .
H54C H 0.4029 0.1899 1.0154 0.151 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 2.0232(19) . ?
Zn1 O1 2.0582(19) . ?
Zn1 N3 2.093(2) . ?
Zn1 N1 2.128(2) . ?
Zn1 N2 2.280(2) . ?
Zn1 N4 2.307(2) . ?
O1 C1 1.300(3) . ?
N1 C21 1.280(4) . ?
N1 C22 1.454(4) . ?
C1 C6 1.425(4) . ?
C1 C2 1.449(4) . ?
O2 C25 1.295(3) . ?
N2 C24 1.465(4) . ?
N2 C23 1.471(4) . ?
N2 H2 1.0000 . ?
C2 C3 1.383(4) . ?
C2 C11 1.527(4) . ?
N3 C45 1.285(4) . ?
N3 C46 1.462(3) . ?
C3 C4 1.401(4) . ?
C3 H3 0.9500 . ?
N4 C47 1.458(4) . ?
N4 C48 1.465(4) . ?
N4 H4 1.0000 . ?
C4 C5 1.371(4) . ?
C4 C7 1.532(4) . ?
C5 C6 1.412(4) . ?
C5 H5 0.9500 . ?
C6 C21 1.435(4) . ?
C7 C9 1.521(4) . ?
C7 C10 1.530(4) . ?
C7 C8 1.536(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C17 1.537(4) . ?
C11 C16 1.539(4) . ?
C11 C12 1.539(4) . ?
C12 C13 1.533(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.524(5) . ?
C13 C14 1.530(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.527(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.524(4) . ?
C15 C19 1.534(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.523(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.524(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.528(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 1.0000 . ?
C21 H21 0.9500 . ?
C22 C23 1.518(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.426(4) . ?
C25 C30 1.441(4) . ?
C26 C27 1.412(4) . ?
C26 C45 1.441(4) . ?
C27 C28 1.361(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.410(4) . ?
C28 C31 1.533(4) . ?
C29 C30 1.373(4) . ?
C29 H29 0.9500 . ?
C30 C35 1.531(4) . ?
C31 C33 1.528(5) . ?
C31 C34 1.537(5) . ?
C31 C32 1.539(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C41 1.543(4) . ?
C35 C40 1.544(4) . ?
C35 C36 1.549(4) . ?
C36 C37 1.531(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.521(5) . ?
C37 C38 1.533(5) . ?
C37 H37 1.0000 . ?
C38 C39 1.525(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C43 1.533(5) . ?
C39 C40 1.537(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C44 1.530(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.531(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.529(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45 0.9500 . ?
C46 C47 1.500(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.490(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.415(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.498(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.396(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.512(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

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 98.86(8) . . ?
O2 Zn1 N3 87.36(8) . . ?
O1 Zn1 N3 96.88(8) . . ?
O2 Zn1 N1 96.57(8) . . ?
O1 Zn1 N1 83.34(8) . . ?
N3 Zn1 N1 175.99(9) . . ?
O2 Zn1 N2 88.45(8) . . ?
O1 Zn1 N2 160.29(8) . . ?
N3 Zn1 N2 101.75(9) . . ?
N1 Zn1 N2 77.63(9) . . ?
O2 Zn1 N4 163.36(8) . . ?
O1 Zn1 N4 89.15(8) . . ?
N3 Zn1 N4 77.16(9) . . ?
N1 Zn1 N4 98.84(9) . . ?
N2 Zn1 N4 88.75(9) . . ?
C1 O1 Zn1 122.32(16) . . ?
C21 N1 C22 119.6(2) . . ?
C21 N1 Zn1 122.60(19) . . ?
C22 N1 Zn1 114.61(18) . . ?
O1 C1 C6 121.9(2) . . ?
O1 C1 C2 121.0(2) . . ?
C6 C1 C2 117.1(2) . . ?
C25 O2 Zn1 131.82(17) . . ?
C24 N2 C23 112.9(2) . . ?
C24 N2 Zn1 113.43(19) . . ?
C23 N2 Zn1 106.18(17) . . ?
C24 N2 H2 108.1 . . ?
C23 N2 H2 108.1 . . ?
Zn1 N2 H2 108.1 . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 C11 121.8(2) . . ?
C1 C2 C11 119.7(2) . . ?
C45 N3 C46 118.4(2) . . ?
C45 N3 Zn1 125.50(19) . . ?
C46 N3 Zn1 115.61(18) . . ?
C2 C3 C4 124.9(3) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C47 N4 C48 114.4(2) . . ?
C47 N4 Zn1 101.25(17) . . ?
C48 N4 Zn1 115.27(19) . . ?
C47 N4 H4 108.5 . . ?
C48 N4 H4 108.5 . . ?
Zn1 N4 H4 108.5 . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C7 124.5(3) . . ?
C3 C4 C7 119.1(3) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C21 116.9(2) . . ?
C1 C6 C21 122.5(3) . . ?
C9 C7 C10 107.8(3) . . ?
C9 C7 C4 111.8(3) . . ?
C10 C7 C4 110.0(2) . . ?
C9 C7 C8 109.1(3) . . ?
C10 C7 C8 108.9(3) . . ?
C4 C7 C8 109.1(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C17 109.5(2) . . ?
C2 C11 C16 111.0(2) . . ?
C17 C11 C16 109.0(2) . . ?
C2 C11 C12 113.0(2) . . ?
C17 C11 C12 106.9(2) . . ?
C16 C11 C12 107.2(2) . . ?
C13 C12 C11 111.3(2) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C18 C13 C14 109.3(3) . . ?
C18 C13 C12 109.5(3) . . ?
C14 C13 C12 109.7(3) . . ?
C18 C13 H13 109.5 . . ?
C14 C13 H13 109.5 . . ?
C12 C13 H13 109.5 . . ?
C15 C14 C13 109.4(3) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 109.2(3) . . ?
C16 C15 C19 109.0(3) . . ?
C14 C15 C19 109.7(3) . . ?
C16 C15 H15 109.7 . . ?
C14 C15 H15 109.7 . . ?
C19 C15 H15 109.7 . . ?
C15 C16 C11 111.5(2) . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C11 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C20 C17 C11 111.3(2) . . ?
C20 C17 H17A 109.4 . . ?
C11 C17 H17A 109.4 . . ?
C20 C17 H17B 109.4 . . ?
C11 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C20 C18 C13 109.2(3) . . ?
C20 C18 H18A 109.8 . . ?
C13 C18 H18A 109.8 . . ?
C20 C18 H18B 109.8 . . ?
C13 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C15 109.4(3) . . ?
C20 C19 H19A 109.8 . . ?
C15 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C15 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C17 C20 C18 109.7(3) . . ?
C17 C20 C19 109.0(2) . . ?
C18 C20 C19 110.1(3) . . ?
C17 C20 H20 109.3 . . ?
C18 C20 H20 109.3 . . ?
C19 C20 H20 109.3 . . ?
N1 C21 C6 127.0(3) . . ?
N1 C21 H21 116.5 . . ?
C6 C21 H21 116.5 . . ?
N1 C22 C23 108.3(2) . . ?
N1 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
N1 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
N2 C23 C22 109.1(2) . . ?
N2 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
N2 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 122.5(2) . . ?
O2 C25 C30 120.9(2) . . ?
C26 C25 C30 116.6(2) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 C45 115.3(2) . . ?
C25 C26 C45 123.6(3) . . ?
C28 C27 C26 122.5(3) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 116.0(3) . . ?
C27 C28 C31 124.0(3) . . ?
C29 C28 C31 120.0(3) . . ?
C30 C29 C28 125.2(3) . . ?
C30 C29 H29 117.4 . . ?
C28 C29 H29 117.4 . . ?
C29 C30 C25 118.6(3) . . ?
C29 C30 C35 121.5(3) . . ?
C25 C30 C35 119.9(2) . . ?
C33 C31 C28 111.8(3) . . ?
C33 C31 C34 107.6(3) . . ?
C28 C31 C34 109.8(3) . . ?
C33 C31 C32 109.8(3) . . ?
C28 C31 C32 109.4(3) . . ?
C34 C31 C32 108.3(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 C41 110.3(2) . . ?
C30 C35 C40 112.8(2) . . ?
C41 C35 C40 106.7(2) . . ?
C30 C35 C36 109.9(2) . . ?
C41 C35 C36 109.5(2) . . ?
C40 C35 C36 107.4(2) . . ?
C37 C36 C35 110.7(2) . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C42 C37 C36 109.2(3) . . ?
C42 C37 C38 110.0(3) . . ?
C36 C37 C38 109.2(3) . . ?
C42 C37 H37 109.5 . . ?
C36 C37 H37 109.5 . . ?
C38 C37 H37 109.5 . . ?
C39 C38 C37 109.3(3) . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 C43 109.3(3) . . ?
C38 C39 C40 110.0(3) . . ?
C43 C39 C40 109.5(3) . . ?
C38 C39 H39 109.3 . . ?
C43 C39 H39 109.3 . . ?
C40 C39 H39 109.3 . . ?
C39 C40 C35 111.0(3) . . ?
C39 C40 H40A 109.4 . . ?
C35 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C35 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C44 C41 C35 111.3(3) . . ?
C44 C41 H41A 109.4 . . ?
C35 C41 H41A 109.4 . . ?
C44 C41 H41B 109.4 . . ?
C35 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C37 C42 C44 110.2(3) . . ?
C37 C42 H42A 109.6 . . ?
C44 C42 H42A 109.6 . . ?
C37 C42 H42B 109.6 . . ?
C44 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C39 109.2(3) . . ?
C44 C43 H43A 109.8 . . ?
C39 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
C39 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C43 C44 C41 109.3(3) . . ?
C43 C44 C42 109.8(3) . . ?
C41 C44 C42 108.8(3) . . ?
C43 C44 H44 109.7 . . ?
C41 C44 H44 109.7 . . ?
C42 C44 H44 109.7 . . ?
N3 C45 C26 127.9(3) . . ?
N3 C45 H45 116.0 . . ?
C26 C45 H45 116.0 . . ?
N3 C46 C47 108.7(2) . . ?
N3 C46 H46A 109.9 . . ?
C47 C46 H46A 109.9 . . ?
N3 C46 H46B 109.9 . . ?
C47 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
N4 C47 C46 108.8(2) . . ?
N4 C47 H47A 109.9 . . ?
C46 C47 H47A 109.9 . . ?
N4 C47 H47B 109.9 . . ?
C46 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C49 119.9(8) . . ?
C51 C50 H50A 107.3 . . ?
C49 C50 H50A 107.3 . . ?
C51 C50 H50B 107.3 . . ?
C49 C50 H50B 107.3 . . ?
H50A C50 H50B 106.9 . . ?
C50 C51 C52 116.4(8) . . ?
C50 C51 H51A 108.2 . . ?
C52 C51 H51A 108.2 . . ?
C50 C51 H51B 108.2 . . ?
C52 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
C53 C52 C51 116.0(7) . . ?
C53 C52 H52A 108.3 . . ?
C51 C52 H52A 108.3 . . ?
C53 C52 H52B 108.3 . . ?
C51 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C52 C53 C54 112.8(6) . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_Zn_3_2
_database_code_depnum_ccdc_archive 'CCDC 1844406'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C20 H22 Cl4 N4 O2 Zn), C7 H8'
_chemical_formula_sum            'C47 H52 Cl8 N8 O4 Zn2'
_chemical_formula_weight         1207.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.3788(3)
_cell_length_b                   11.6856(2)
_cell_length_c                   21.1747(5)
_cell_angle_alpha                105.712(2)
_cell_angle_beta                 94.301(2)
_cell_angle_gamma                104.647(2)
_cell_volume                     2590.97(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11249
_cell_measurement_theta_min      4.0620
_cell_measurement_theta_max      73.0070

_exptl_crystal_description       cube
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.354
_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_T_min  0.84860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.818
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            20075
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.027
_diffrn_reflns_theta_max         73.201
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10229
_reflns_number_gt                9305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
the asymmetric unit contains two independent complex molecules and two 50%
occupied toluene molecules. Both are sitting on inversion centres. 
One of them is disordered over two sites in the ratio 1:1 
and was refined with geometric constraints and ADP restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+2.3939P] 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         10229
_refine_ls_number_parameters     672
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.060
_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 0.19391(3) -0.01000(3) 0.74886(2) 0.02766(8) Uani 1 1 d . . . . .
Cl1 Cl 0.31399(6) 0.39503(6) 0.91250(3) 0.04136(15) Uani 1 1 d . . . . .
O1 O 0.30237(16) 0.15966(15) 0.81479(8) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.3222(2) -0.08515(19) 0.78742(10) 0.0321(4) Uani 1 1 d . . . . .
C1 C 0.3640(2) 0.1741(2) 0.87106(12) 0.0266(5) Uani 1 1 d . . . . .
Zn2 Zn 0.64787(3) 0.40937(3) 0.75748(2) 0.02181(7) Uani 1 1 d . . . . .
Cl2 Cl 0.60507(8) 0.25494(7) 1.07082(3) 0.04964(18) Uani 1 1 d . . . . .
O2 O 0.28206(16) -0.02511(16) 0.66821(8) 0.0320(4) Uani 1 1 d . . . . .
N2 N 0.1057(2) -0.22098(19) 0.69842(11) 0.0358(5) Uani 1 1 d . . . . .
H2A H 0.130(3) -0.227(3) 0.6556(17) 0.047(9) Uiso 1 1 d . . . . .
C2 C 0.3837(2) 0.2847(2) 0.92521(12) 0.0286(5) Uani 1 1 d . . . . .
Cl3 Cl 0.43434(6) -0.11446(6) 0.57467(3) 0.04027(14) Uani 1 1 d . . . . .
O3 O 0.81291(15) 0.38274(16) 0.73392(8) 0.0287(3) Uani 1 1 d . . . . .
N3 N 0.07491(19) 0.06007(18) 0.69918(10) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.4539(2) 0.3089(2) 0.98547(12) 0.0306(5) Uani 1 1 d . . . . .
H3 H 0.463145 0.383833 1.019740 0.037 Uiso 1 1 calc R U . . .
Cl4 Cl 0.21876(7) 0.09333(8) 0.41866(3) 0.0545(2) Uani 1 1 d . . . . .
O4 O 0.69092(15) 0.59178(14) 0.75836(8) 0.0268(3) Uani 1 1 d . . . . .
N4 N 0.0502(2) -0.0044(2) 0.81413(11) 0.0342(5) Uani 1 1 d . . . . .
H4A H -0.016(3) -0.072(3) 0.7977(17) 0.047(9) Uiso 1 1 d . . . . .
C4 C 0.5111(2) 0.2223(2) 0.99565(12) 0.0337(5) Uani 1 1 d . . . . .
Cl5 Cl 1.07364(5) 0.40601(6) 0.74649(3) 0.03669(14) Uani 1 1 d . . . . .
N5 N 0.58039(18) 0.34297(17) 0.65613(10) 0.0266(4) Uani 1 1 d . . . . .
C5 C 0.4952(2) 0.1128(2) 0.94671(12) 0.0326(5) Uani 1 1 d . . . . .
H5 H 0.534946 0.054277 0.954275 0.039 Uiso 1 1 calc R U . . .
Cl6 Cl 1.00392(8) 0.31647(10) 0.48045(4) 0.0622(2) Uani 1 1 d . . . . .
N6 N 0.44578(18) 0.39643(19) 0.75940(11) 0.0286(4) Uani 1 1 d . . . . .
H6A H 0.424(3) 0.360(3) 0.7903(16) 0.042(9) Uiso 1 1 d . . . . .
C6 C 0.4214(2) 0.0862(2) 0.88587(12) 0.0286(5) Uani 1 1 d . . . . .
Cl7 Cl 0.67337(7) 0.80286(6) 0.71479(3) 0.04026(15) Uani 1 1 d . . . . .
N7 N 0.70570(16) 0.47709(17) 0.86083(9) 0.0227(4) Uani 1 1 d . . . . .
C7 C 0.4048(2) -0.0353(2) 0.83864(12) 0.0324(5) Uani 1 1 d . . . . .
H7 H 0.459592 -0.080919 0.846589 0.039 Uiso 1 1 calc R U . . .
Cl8 Cl 0.79524(7) 1.05839(6) 0.97415(3) 0.04197(15) Uani 1 1 d . . . . .
N8 N 0.61435(19) 0.23060(18) 0.78372(11) 0.0283(4) Uani 1 1 d . . . . .
H8C H 0.544(3) 0.212(3) 0.7973(14) 0.031(7) Uiso 1 1 d . . . . .
C8 C 0.3135(3) -0.2097(2) 0.74475(14) 0.0420(6) Uani 1 1 d . . . . .
H8A H 0.361643 -0.249917 0.768042 0.050 Uiso 1 1 calc R U . . .
H8B H 0.347398 -0.204374 0.703581 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1807(3) -0.2847(2) 0.72794(15) 0.0451(7) Uani 1 1 d . . . . .
H9A H 0.172996 -0.366873 0.696257 0.054 Uiso 1 1 calc R U . . .
H9B H 0.150100 -0.297859 0.768709 0.054 Uiso 1 1 calc R U . . .
C10 C -0.0267(3) -0.2842(3) 0.68783(17) 0.0507(7) Uani 1 1 d . . . . .
H10A H -0.043549 -0.367506 0.656564 0.076 Uiso 1 1 calc R U . . .
H10B H -0.072530 -0.236706 0.669643 0.076 Uiso 1 1 calc R U . . .
H10C H -0.052233 -0.290509 0.730242 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2590(2) -0.0028(2) 0.61316(12) 0.0284(5) Uani 1 1 d . . . . .
C12 C 0.3287(2) -0.0351(2) 0.56139(12) 0.0320(5) Uani 1 1 d . . . . .
C13 C 0.3160(3) -0.0083(2) 0.50242(13) 0.0378(6) Uani 1 1 d . . . . .
H13 H 0.364828 -0.031304 0.469358 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2298(3) 0.0534(3) 0.49235(12) 0.0386(6) Uani 1 1 d . . . . .
C15 C 0.1549(2) 0.0820(2) 0.53835(13) 0.0352(6) Uani 1 1 d . . . . .
H15 H 0.094563 0.121246 0.529564 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1668(2) 0.0534(2) 0.59851(12) 0.0299(5) Uani 1 1 d . . . . .
C17 C 0.0803(2) 0.0807(2) 0.64307(12) 0.0304(5) Uani 1 1 d . . . . .
H17 H 0.021715 0.117680 0.629203 0.036 Uiso 1 1 calc R U . . .
C18 C -0.0261(2) 0.0846(2) 0.73489(13) 0.0342(5) Uani 1 1 d . . . . .
H18A H -0.101099 0.013781 0.717107 0.041 Uiso 1 1 calc R U . . .
H18B H -0.044456 0.159690 0.728783 0.041 Uiso 1 1 calc R U . . .
C19 C 0.0110(3) 0.1033(2) 0.80779(13) 0.0361(6) Uani 1 1 d . . . . .
H19A H 0.079381 0.180319 0.827056 0.043 Uiso 1 1 calc R U . . .
H19B H -0.059236 0.110839 0.831901 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0851(3) 0.0019(3) 0.88348(14) 0.0482(7) Uani 1 1 d . . . . .
H20A H 0.154259 0.075916 0.904626 0.072 Uiso 1 1 calc R U . . .
H20B H 0.109446 -0.072236 0.884748 0.072 Uiso 1 1 calc R U . . .
H20C H 0.015066 0.006266 0.907321 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8502(2) 0.3686(2) 0.67767(12) 0.0261(5) Uani 1 1 d . . . . .
C22 C 0.9762(2) 0.3760(2) 0.67283(13) 0.0298(5) Uani 1 1 d . . . . .
C23 C 1.0240(2) 0.3618(2) 0.61402(14) 0.0370(6) Uani 1 1 d . . . . .
H23 H 1.108949 0.368862 0.613644 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9457(3) 0.3372(3) 0.55566(14) 0.0399(6) Uani 1 1 d . . . . .
C25 C 0.8240(3) 0.3277(2) 0.55599(13) 0.0365(6) Uani 1 1 d . . . . .
H25 H 0.771825 0.310560 0.515379 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7745(2) 0.3427(2) 0.61558(12) 0.0287(5) Uani 1 1 d . . . . .
C27 C 0.6437(2) 0.3300(2) 0.60884(12) 0.0306(5) Uani 1 1 d . . . . .
H27 H 0.601266 0.310235 0.565173 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4491(2) 0.3316(3) 0.64001(13) 0.0362(6) Uani 1 1 d . . . . .
H28A H 0.412763 0.263012 0.598581 0.043 Uiso 1 1 calc R U . . .
H28B H 0.439505 0.409277 0.632869 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3831(2) 0.3064(2) 0.69626(14) 0.0372(6) Uani 1 1 d . . . . .
H29A H 0.297646 0.310607 0.688279 0.045 Uiso 1 1 calc R U . . .
H29B H 0.379748 0.221807 0.697952 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4209(3) 0.5169(3) 0.77242(19) 0.0514(8) Uani 1 1 d . . . . .
H30A H 0.457460 0.559397 0.741515 0.077 Uiso 1 1 calc R U . . .
H30B H 0.456664 0.567369 0.818125 0.077 Uiso 1 1 calc R U . . .
H30C H 0.331853 0.504640 0.766346 0.077 Uiso 1 1 calc R U . . .
C31 C 0.7131(2) 0.6896(2) 0.80724(11) 0.0237(4) Uani 1 1 d . . . . .
C32 C 0.7107(2) 0.8048(2) 0.79640(12) 0.0279(5) Uani 1 1 d . . . . .
C33 C 0.7341(2) 0.9151(2) 0.84604(13) 0.0315(5) Uani 1 1 d . . . . .
H33 H 0.730406 0.988507 0.835846 0.038 Uiso 1 1 calc R U . . .
C34 C 0.7633(2) 0.9176(2) 0.91136(12) 0.0301(5) Uani 1 1 d . . . . .
C35 C 0.7663(2) 0.8107(2) 0.92601(12) 0.0278(5) Uani 1 1 d . . . . .
H35 H 0.786112 0.813643 0.970928 0.033 Uiso 1 1 calc R U . . .
C36 C 0.7407(2) 0.6976(2) 0.87597(11) 0.0240(4) Uani 1 1 d . . . . .
C37 C 0.7386(2) 0.5895(2) 0.89752(11) 0.0242(4) Uani 1 1 d . . . . .
H37 H 0.764323 0.603861 0.943424 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7020(2) 0.3793(2) 0.89266(12) 0.0273(5) Uani 1 1 d . . . . .
H38A H 0.624324 0.360901 0.911092 0.033 Uiso 1 1 calc R U . . .
H38B H 0.771409 0.407356 0.929559 0.033 Uiso 1 1 calc R U . . .
C39 C 0.7106(2) 0.2637(2) 0.84128(13) 0.0307(5) Uani 1 1 d . . . . .
H39A H 0.792551 0.279161 0.827059 0.037 Uiso 1 1 calc R U . . .
H39B H 0.699762 0.194393 0.860814 0.037 Uiso 1 1 calc R U . . .
C40 C 0.6199(3) 0.1229(2) 0.73021(15) 0.0419(6) Uani 1 1 d . . . . .
H40A H 0.695851 0.144020 0.711557 0.063 Uiso 1 1 calc R U . . .
H40B H 0.548920 0.099309 0.695346 0.063 Uiso 1 1 calc R U . . .
H40C H 0.618520 0.053428 0.747946 0.063 Uiso 1 1 calc R U . . .
C41 C 1.0440(7) 0.6391(8) 0.9049(4) 0.0530(16) Uani 0.5 1 d . . P . .
H41A H 1.130694 0.658547 0.899078 0.080 Uiso 0.5 1 calc R U P . .
H41B H 1.020942 0.716293 0.920170 0.080 Uiso 0.5 1 calc R U P . .
H41C H 0.992827 0.587511 0.862494 0.080 Uiso 0.5 1 calc R U P . .
C42 C 1.0247(3) 0.5697(3) 0.95597(18) 0.0512(8) Uani 1 1 d D . . . .
H42 H 1.041(7) 0.615(7) 0.925(3) 0.04(3) Uiso 0.5 1 d D . P . .
C43 C 1.0259(3) 0.4476(3) 0.93770(17) 0.0510(7) Uani 1 1 d . . . . .
H43 H 1.043918 0.411067 0.895069 0.061 Uiso 1 1 calc R U . . .
C44 C 1.0013(3) 0.3785(3) 0.98071(18) 0.0523(8) Uani 1 1 d . . . . .
H44 H 1.001906 0.294268 0.967337 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4324(4) 0.5052(6) 0.5162(3) 0.075(3) Uani 0.5 1 d G U P A -1
C52 C 0.5454(5) 0.5816(5) 0.5521(2) 0.048(2) Uani 0.5 1 d G U P A -1
H52 H 0.548941 0.640080 0.593783 0.057 Uiso 0.5 1 calc R U P A -1
C53 C 0.6531(4) 0.5724(6) 0.5269(3) 0.074(2) Uani 0.5 1 d G U P A -1
H53 H 0.730331 0.624569 0.551440 0.089 Uiso 0.5 1 calc R U P A -1
C54 C 0.6479(7) 0.4867(7) 0.4659(3) 0.078(4) Uani 0.5 1 d G U P A -1
H54 H 0.721547 0.480442 0.448722 0.094 Uiso 0.5 1 calc R U P A -1
C55 C 0.5349(9) 0.4103(6) 0.4300(2) 0.102(3) Uani 0.5 1 d G U P A -1
H55 H 0.531375 0.351826 0.388345 0.123 Uiso 0.5 1 calc R U P A -1
C56 C 0.4272(6) 0.4196(5) 0.4552(3) 0.106(5) Uani 0.5 1 d G U P A -1
H56 H 0.349983 0.367336 0.430686 0.127 Uiso 0.5 1 calc R U P A -1
C57 C 0.3188(11) 0.5168(15) 0.5419(9) 0.134(6) Uani 0.5 1 d . U P A -1
H57A H 0.264166 0.531081 0.508685 0.201 Uiso 0.5 1 calc R U P A -1
H57B H 0.338172 0.586691 0.582695 0.201 Uiso 0.5 1 calc R U P A -1
H57C H 0.277953 0.440238 0.551571 0.201 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.0339(17) . ?
Zn1 O1 2.0995(17) . ?
Zn1 N3 2.103(2) . ?
Zn1 N1 2.104(2) . ?
Zn1 N4 2.221(2) . ?
Zn1 N2 2.321(2) . ?
Cl1 C2 1.742(2) . ?
O1 C1 1.283(3) . ?
N1 C7 1.275(3) . ?
N1 C8 1.464(3) . ?
C1 C2 1.431(3) . ?
C1 C6 1.435(3) . ?
Zn2 O3 2.0554(16) . ?
Zn2 O4 2.0574(15) . ?
Zn2 N5 2.0849(19) . ?
Zn2 N7 2.1050(19) . ?
Zn2 N8 2.2528(19) . ?
Zn2 N6 2.270(2) . ?
Cl2 C4 1.741(3) . ?
O2 C11 1.284(3) . ?
N2 C10 1.470(4) . ?
N2 C9 1.472(4) . ?
N2 H2A 0.96(3) . ?
C2 C3 1.373(3) . ?
Cl3 C12 1.743(3) . ?
O3 C21 1.277(3) . ?
N3 C17 1.277(3) . ?
N3 C18 1.468(3) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
Cl4 C14 1.750(2) . ?
O4 C31 1.271(3) . ?
N4 C20 1.469(3) . ?
N4 C19 1.473(3) . ?
N4 H4A 0.91(4) . ?
C4 C5 1.371(4) . ?
Cl5 C22 1.742(3) . ?
N5 C27 1.275(3) . ?
N5 C28 1.472(3) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
Cl6 C24 1.750(3) . ?
N6 C29 1.456(3) . ?
N6 C30 1.463(3) . ?
N6 H6A 0.89(3) . ?
C6 C7 1.456(3) . ?
Cl7 C32 1.741(2) . ?
N7 C37 1.274(3) . ?
N7 C38 1.469(3) . ?
C7 H7 0.9500 . ?
Cl8 C34 1.746(2) . ?
N8 C40 1.466(3) . ?
N8 C39 1.471(3) . ?
N8 H8C 0.87(3) . ?
C8 C9 1.503(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.425(3) . ?
C11 C16 1.428(4) . ?
C12 C13 1.373(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(4) . ?
C15 C16 1.407(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.448(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.511(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.428(3) . ?
C21 C26 1.430(3) . ?
C22 C23 1.382(4) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(4) . ?
C25 C26 1.406(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.450(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.511(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.432(3) . ?
C31 C36 1.438(3) . ?
C32 C33 1.373(3) . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(3) . ?
C35 C36 1.398(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.450(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.519(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.515(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 H42 0.56(2) . ?
C42 C43 1.377(5) . ?
C42 C44 1.401(5) 2_767 ?
C42 H42 0.96(2) . ?
C43 C44 1.372(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 C57 1.463(15) . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

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 102.27(7) . . ?
O2 Zn1 N3 86.52(7) . . ?
O1 Zn1 N3 97.80(7) . . ?
O2 Zn1 N1 86.35(8) . . ?
O1 Zn1 N1 84.70(7) . . ?
N3 Zn1 N1 172.81(8) . . ?
O2 Zn1 N4 162.95(8) . . ?
O1 Zn1 N4 88.57(8) . . ?
N3 Zn1 N4 78.92(8) . . ?
N1 Zn1 N4 107.96(8) . . ?
O2 Zn1 N2 82.78(8) . . ?
O1 Zn1 N2 162.03(7) . . ?
N3 Zn1 N2 99.73(8) . . ?
N1 Zn1 N2 78.38(8) . . ?
N4 Zn1 N2 90.92(8) . . ?
C1 O1 Zn1 125.69(15) . . ?
C7 N1 C8 119.5(2) . . ?
C7 N1 Zn1 129.08(17) . . ?
C8 N1 Zn1 111.35(16) . . ?
O1 C1 C2 121.2(2) . . ?
O1 C1 C6 124.9(2) . . ?
C2 C1 C6 113.8(2) . . ?
O3 Zn2 O4 95.71(7) . . ?
O3 Zn2 N5 87.78(7) . . ?
O4 Zn2 N5 93.18(7) . . ?
O3 Zn2 N7 95.55(7) . . ?
O4 Zn2 N7 86.70(7) . . ?
N5 Zn2 N7 176.67(7) . . ?
O3 Zn2 N8 86.40(7) . . ?
O4 Zn2 N8 165.88(7) . . ?
N5 Zn2 N8 100.87(8) . . ?
N7 Zn2 N8 79.19(7) . . ?
O3 Zn2 N6 165.12(7) . . ?
O4 Zn2 N6 92.59(7) . . ?
N5 Zn2 N6 79.44(8) . . ?
N7 Zn2 N6 97.24(7) . . ?
N8 Zn2 N6 88.56(8) . . ?
C11 O2 Zn1 131.28(16) . . ?
C10 N2 C9 112.7(2) . . ?
C10 N2 Zn1 124.75(19) . . ?
C9 N2 Zn1 106.51(16) . . ?
C10 N2 H2A 107(2) . . ?
C9 N2 H2A 104(2) . . ?
Zn1 N2 H2A 99(2) . . ?
C3 C2 C1 124.2(2) . . ?
C3 C2 Cl1 118.74(19) . . ?
C1 C2 Cl1 117.04(18) . . ?
C21 O3 Zn2 127.96(15) . . ?
C17 N3 C18 118.6(2) . . ?
C17 N3 Zn1 127.89(18) . . ?
C18 N3 Zn1 113.52(15) . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C31 O4 Zn2 129.42(14) . . ?
C20 N4 C19 113.0(2) . . ?
C20 N4 Zn1 117.23(18) . . ?
C19 N4 Zn1 102.60(15) . . ?
C20 N4 H4A 106(2) . . ?
C19 N4 H4A 107(2) . . ?
Zn1 N4 H4A 111(2) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 Cl2 120.3(2) . . ?
C3 C4 Cl2 119.3(2) . . ?
C27 N5 C28 118.4(2) . . ?
C27 N5 Zn2 126.60(17) . . ?
C28 N5 Zn2 114.14(16) . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C29 N6 C30 114.8(2) . . ?
C29 N6 Zn2 104.63(15) . . ?
C30 N6 Zn2 113.07(16) . . ?
C29 N6 H6A 106(2) . . ?
C30 N6 H6A 112(2) . . ?
Zn2 N6 H6A 106(2) . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 C7 116.6(2) . . ?
C1 C6 C7 121.8(2) . . ?
C37 N7 C38 118.26(19) . . ?
C37 N7 Zn2 127.91(15) . . ?
C38 N7 Zn2 113.80(14) . . ?
N1 C7 C6 124.9(2) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C40 N8 C39 112.8(2) . . ?
C40 N8 Zn2 115.09(16) . . ?
C39 N8 Zn2 101.99(14) . . ?
C40 N8 H8C 108.2(19) . . ?
C39 N8 H8C 107.4(19) . . ?
Zn2 N8 H8C 111.1(19) . . ?
N1 C8 C9 108.8(2) . . ?
N1 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 110.8(2) . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C12 119.5(2) . . ?
O2 C11 C16 125.0(2) . . ?
C12 C11 C16 115.5(2) . . ?
C13 C12 C11 123.8(3) . . ?
C13 C12 Cl3 119.1(2) . . ?
C11 C12 Cl3 117.07(19) . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 Cl4 120.5(2) . . ?
C13 C14 Cl4 118.1(2) . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.5(2) . . ?
C15 C16 C17 117.1(2) . . ?
C11 C16 C17 122.4(2) . . ?
N3 C17 C16 126.5(2) . . ?
N3 C17 H17 116.7 . . ?
C16 C17 H17 116.7 . . ?
N3 C18 C19 109.0(2) . . ?
N3 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N3 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N4 C19 C18 108.1(2) . . ?
N4 C19 H19A 110.1 . . ?
C18 C19 H19A 110.1 . . ?
N4 C19 H19B 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
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 . . ?
O3 C21 C22 120.3(2) . . ?
O3 C21 C26 125.3(2) . . ?
C22 C21 C26 114.3(2) . . ?
C23 C22 C21 124.0(2) . . ?
C23 C22 Cl5 119.1(2) . . ?
C21 C22 Cl5 116.86(19) . . ?
C22 C23 C24 118.7(2) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 Cl6 119.7(2) . . ?
C23 C24 Cl6 119.4(2) . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 121.1(2) . . ?
C25 C26 C27 115.3(2) . . ?
C21 C26 C27 123.6(2) . . ?
N5 C27 C26 126.0(2) . . ?
N5 C27 H27 117.0 . . ?
C26 C27 H27 117.0 . . ?
N5 C28 C29 109.7(2) . . ?
N5 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
N5 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N6 C29 C28 110.7(2) . . ?
N6 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C32 120.2(2) . . ?
O4 C31 C36 125.7(2) . . ?
C32 C31 C36 114.1(2) . . ?
C33 C32 C31 124.3(2) . . ?
C33 C32 Cl7 118.52(18) . . ?
C31 C32 Cl7 117.20(17) . . ?
C32 C33 C34 119.0(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 Cl8 120.86(19) . . ?
C33 C34 Cl8 118.83(18) . . ?
C34 C35 C36 121.1(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 121.2(2) . . ?
C35 C36 C37 116.4(2) . . ?
C31 C36 C37 122.4(2) . . ?
N7 C37 C36 126.3(2) . . ?
N7 C37 H37 116.9 . . ?
C36 C37 H37 116.9 . . ?
N7 C38 C39 108.88(19) . . ?
N7 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
N7 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N8 C39 C38 109.24(19) . . ?
N8 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
N8 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H42 5(9) . . ?
H41A C41 H42 105.2 . . ?
H41B C41 H42 109.8 . . ?
H41C C41 H42 113.4 . . ?
C43 C42 C44 118.6(3) . 2_767 ?
C43 C42 C41 118.2(4) . . ?
C44 C42 C41 123.1(4) 2_767 . ?
C43 C42 H42 119(5) . . ?
C44 C42 H42 123(5) 2_767 . ?
C41 C42 H42 3(5) . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C42 121.0(3) . 2_767 ?
C43 C44 H44 119.5 . . ?
C42 C44 H44 119.5 2_767 . ?
C52 C51 C56 120.0 . . ?
C52 C51 C57 120.0(9) . . ?
C56 C51 C57 119.9(9) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 -148.63(18) . . . . ?
Zn1 O1 C1 C6 33.0(3) . . . . ?
O1 C1 C2 C3 -176.5(2) . . . . ?
C6 C1 C2 C3 2.1(3) . . . . ?
O1 C1 C2 Cl1 3.1(3) . . . . ?
C6 C1 C2 Cl1 -178.34(17) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
Cl1 C2 C3 C4 -179.08(19) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C2 C3 C4 Cl2 177.55(19) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
Cl2 C4 C5 C6 -179.2(2) . . . . ?
C4 C5 C6 C1 2.8(4) . . . . ?
C4 C5 C6 C7 -176.6(2) . . . . ?
O1 C1 C6 C5 174.8(2) . . . . ?
C2 C1 C6 C5 -3.7(3) . . . . ?
O1 C1 C6 C7 -5.7(4) . . . . ?
C2 C1 C6 C7 175.7(2) . . . . ?
C8 N1 C7 C6 -178.4(2) . . . . ?
Zn1 N1 C7 C6 5.2(4) . . . . ?
C5 C6 C7 N1 164.7(2) . . . . ?
C1 C6 C7 N1 -14.7(4) . . . . ?
C7 N1 C8 C9 135.1(3) . . . . ?
Zn1 N1 C8 C9 -47.9(3) . . . . ?
C10 N2 C9 C8 -173.8(2) . . . . ?
Zn1 N2 C9 C8 -33.5(3) . . . . ?
N1 C8 C9 N2 54.7(3) . . . . ?
Zn1 O2 C11 C12 -172.83(16) . . . . ?
Zn1 O2 C11 C16 7.2(4) . . . . ?
O2 C11 C12 C13 -175.9(2) . . . . ?
C16 C11 C12 C13 4.1(4) . . . . ?
O2 C11 C12 Cl3 4.7(3) . . . . ?
C16 C11 C12 Cl3 -175.32(17) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
Cl3 C12 C13 C14 179.03(19) . . . . ?
C12 C13 C14 C15 -3.1(4) . . . . ?
C12 C13 C14 Cl4 177.27(19) . . . . ?
C13 C14 C15 C16 2.5(4) . . . . ?
Cl4 C14 C15 C16 -177.89(19) . . . . ?
C14 C15 C16 C11 1.6(4) . . . . ?
C14 C15 C16 C17 -177.0(2) . . . . ?
O2 C11 C16 C15 175.4(2) . . . . ?
C12 C11 C16 C15 -4.6(3) . . . . ?
O2 C11 C16 C17 -6.2(4) . . . . ?
C12 C11 C16 C17 173.9(2) . . . . ?
C18 N3 C17 C16 -174.9(2) . . . . ?
Zn1 N3 C17 C16 3.9(4) . . . . ?
C15 C16 C17 N3 178.9(2) . . . . ?
C11 C16 C17 N3 0.4(4) . . . . ?
C17 N3 C18 C19 -157.8(2) . . . . ?
Zn1 N3 C18 C19 23.2(2) . . . . ?
C20 N4 C19 C18 -178.3(2) . . . . ?
Zn1 N4 C19 C18 54.6(2) . . . . ?
N3 C18 C19 N4 -53.5(3) . . . . ?
Zn2 O3 C21 C22 167.36(16) . . . . ?
Zn2 O3 C21 C26 -13.8(3) . . . . ?
O3 C21 C22 C23 180.0(2) . . . . ?
C26 C21 C22 C23 1.1(3) . . . . ?
O3 C21 C22 Cl5 -0.5(3) . . . . ?
C26 C21 C22 Cl5 -179.49(16) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
Cl5 C22 C23 C24 179.6(2) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C22 C23 C24 Cl6 -179.0(2) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
Cl6 C24 C25 C26 179.4(2) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
C24 C25 C26 C27 -179.9(2) . . . . ?
O3 C21 C26 C25 -179.5(2) . . . . ?
C22 C21 C26 C25 -0.6(3) . . . . ?
O3 C21 C26 C27 0.5(4) . . . . ?
C22 C21 C26 C27 179.4(2) . . . . ?
C28 N5 C27 C26 177.5(2) . . . . ?
Zn2 N5 C27 C26 9.0(4) . . . . ?
C25 C26 C27 N5 -178.2(2) . . . . ?
C21 C26 C27 N5 1.9(4) . . . . ?
C27 N5 C28 C29 160.9(2) . . . . ?
Zn2 N5 C28 C29 -29.2(3) . . . . ?
C30 N6 C29 C28 79.3(3) . . . . ?
Zn2 N6 C29 C28 -45.2(2) . . . . ?
N5 C28 C29 N6 51.2(3) . . . . ?
Zn2 O4 C31 C32 -164.13(16) . . . . ?
Zn2 O4 C31 C36 15.1(3) . . . . ?
O4 C31 C32 C33 -179.6(2) . . . . ?
C36 C31 C32 C33 1.0(3) . . . . ?
O4 C31 C32 Cl7 1.3(3) . . . . ?
C36 C31 C32 Cl7 -178.10(17) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
Cl7 C32 C33 C34 179.67(19) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C32 C33 C34 Cl8 179.07(19) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
Cl8 C34 C35 C36 179.94(18) . . . . ?
C34 C35 C36 C31 1.5(4) . . . . ?
C34 C35 C36 C37 -176.1(2) . . . . ?
O4 C31 C36 C35 178.7(2) . . . . ?
C32 C31 C36 C35 -2.0(3) . . . . ?
O4 C31 C36 C37 -3.9(4) . . . . ?
C32 C31 C36 C37 175.4(2) . . . . ?
C38 N7 C37 C36 -175.9(2) . . . . ?
Zn2 N7 C37 C36 1.7(3) . . . . ?
C35 C36 C37 N7 172.7(2) . . . . ?
C31 C36 C37 N7 -4.8(4) . . . . ?
C37 N7 C38 C39 -158.0(2) . . . . ?
Zn2 N7 C38 C39 24.1(2) . . . . ?
C40 N8 C39 C38 177.3(2) . . . . ?
Zn2 N8 C39 C38 53.3(2) . . . . ?
N7 C38 C39 N8 -53.8(2) . . . . ?
C44 C42 C43 C44 0.4(5) 2_767 . . . ?
C41 C42 C43 C44 -175.9(4) . . . . ?
C42 C43 C44 C42 -0.4(5) . . . 2_767 ?
C56 C51 C52 C53 0.0 . . . . ?
C57 C51 C52 C53 -178.6(10) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C57 C51 C56 C55 178.6(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Cl6 0.96(3) 2.93(3) 3.667(2) 134(3) 2_656
N6 H6A Cl1 0.89(3) 2.93(3) 3.675(2) 142(3) .
N6 H6A O1 0.89(3) 2.61(3) 3.384(3) 146(3) .
C13 H13 Cl3 0.95 2.86 3.563(3) 131.2 2_656

_refine_diff_density_max         1.004
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_Zn_5_2
_database_code_depnum_ccdc_archive 'CCDC 1844408'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-10-17 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         ?
_chemical_formula_sum            'C38 H62 N4 O2 Zn'
_chemical_formula_weight         672.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   17.0865(3)
_cell_length_b                   15.0333(2)
_cell_length_c                   30.0246(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.1930(10)
_cell_angle_gamma                90
_cell_volume                     7710.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1711
_cell_measurement_theta_min      3.9220
_cell_measurement_theta_max      38.0760

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.146
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_T_min  0.81420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;



_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            30120
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         73.058
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7675
_reflns_number_gt                6917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

_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)+(0.0477P)²+6.1377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7675
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.50066(2) 0.36297(2) 0.26627(2) 0.02675(7) Uani 1 1 d . . . . .
O1 O 0.43381(6) 0.44222(7) 0.30530(4) 0.0297(2) Uani 1 1 d . . . . .
N1 N 0.57914(7) 0.46454(8) 0.26325(4) 0.0225(2) Uani 1 1 d . . . . .
C1 C 0.46144(8) 0.49641(9) 0.33515(5) 0.0228(3) Uani 1 1 d . . . . .
O2 O 0.54540(6) 0.28746(8) 0.31568(4) 0.0308(2) Uani 1 1 d . . . . .
N2 N 0.59822(7) 0.30184(8) 0.21732(4) 0.0255(2) Uani 1 1 d . . . . .
C2 C 0.41757(8) 0.51759(9) 0.37433(5) 0.0235(3) Uani 1 1 d . . . . .
N3 N 0.41589(7) 0.27027(8) 0.25321(4) 0.0236(2) Uani 1 1 d . . . . .
C3 C 0.45051(8) 0.57359(10) 0.40576(5) 0.0256(3) Uani 1 1 d . . . . .
H3 H 0.4213 0.5856 0.4317 0.031 Uiso 1 1 calc R U . . .
N4 N 0.40819(8) 0.43430(9) 0.19954(4) 0.0290(3) Uani 1 1 d . . . . .
C4 C 0.52451(8) 0.61452(9) 0.40231(5) 0.0241(3) Uani 1 1 d . . . . .
C5 C 0.56518(8) 0.59699(9) 0.36440(5) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.6146 0.6246 0.3605 0.027 Uiso 1 1 calc R U . . .
C6 C 0.53570(8) 0.53906(9) 0.33089(5) 0.0212(3) Uani 1 1 d . . . . .
C7 C 0.33588(9) 0.47769(10) 0.38050(5) 0.0293(3) Uani 1 1 d . . . . .
C8 C 0.28116(10) 0.51051(15) 0.34269(6) 0.0443(4) Uani 1 1 d . . . . .
H8A H 0.2808 0.5757 0.3423 0.066 Uiso 1 1 calc R U . . .
H8B H 0.2280 0.4885 0.3475 0.066 Uiso 1 1 calc R U . . .
H8C H 0.2998 0.4883 0.3141 0.066 Uiso 1 1 calc R U . . .
C9 C 0.34014(12) 0.37560(12) 0.38057(8) 0.0484(5) Uani 1 1 d . . . . .
H9A H 0.3605 0.3549 0.3521 0.073 Uiso 1 1 calc R U . . .
H9B H 0.2877 0.3510 0.3847 0.073 Uiso 1 1 calc R U . . .
H9C H 0.3750 0.3557 0.4049 0.073 Uiso 1 1 calc R U . . .
C10 C 0.29938(9) 0.50684(12) 0.42442(6) 0.0359(4) Uani 1 1 d . . . . .
H10A H 0.3322 0.4862 0.4495 0.054 Uiso 1 1 calc R U . . .
H10B H 0.2469 0.4811 0.4266 0.054 Uiso 1 1 calc R U . . .
H10C H 0.2957 0.5719 0.4252 0.054 Uiso 1 1 calc R U . . .
C11 C 0.55461(9) 0.67366(11) 0.44050(5) 0.0297(3) Uani 1 1 d . . . . .
C12 C 0.63485(10) 0.71328(13) 0.43121(6) 0.0408(4) Uani 1 1 d . . . . .
H12A H 0.6731 0.6652 0.4282 0.061 Uiso 1 1 calc R U . . .
H12B H 0.6509 0.7522 0.4559 0.061 Uiso 1 1 calc R U . . .
H12C H 0.6320 0.7479 0.4036 0.061 Uiso 1 1 calc R U . . .
C13 C 0.49714(11) 0.75087(13) 0.44701(7) 0.0436(4) Uani 1 1 d . . . . .
H13A H 0.5146 0.7870 0.4725 0.065 Uiso 1 1 calc R U . . .
H13B H 0.4448 0.7271 0.4526 0.065 Uiso 1 1 calc R U . . .
H13C H 0.4953 0.7878 0.4201 0.065 Uiso 1 1 calc R U . . .
C14 C 0.56107(15) 0.61881(16) 0.48334(6) 0.0535(5) Uani 1 1 d . . . . .
H14A H 0.5977 0.5695 0.4791 0.080 Uiso 1 1 calc R U . . .
H14B H 0.5094 0.5951 0.4906 0.080 Uiso 1 1 calc R U . . .
H14C H 0.5802 0.6567 0.5078 0.080 Uiso 1 1 calc R U . . .
C15 C 0.58648(8) 0.52357(9) 0.29411(5) 0.0209(3) Uani 1 1 d . . . . .
H15 H 0.6308 0.5615 0.2924 0.025 Uiso 1 1 calc R U . . .
C16 C 0.64152(9) 0.45528(10) 0.23113(5) 0.0285(3) Uani 1 1 d . . . . .
H16A H 0.6869 0.4926 0.2401 0.034 Uiso 1 1 calc R U . . .
H16B H 0.6228 0.4747 0.2012 0.034 Uiso 1 1 calc R U . . .
C17 C 0.66519(9) 0.35787(11) 0.22997(6) 0.0320(3) Uani 1 1 d . . . . .
H17A H 0.7075 0.3496 0.2083 0.038 Uiso 1 1 calc R U . . .
H17B H 0.6856 0.3397 0.2597 0.038 Uiso 1 1 calc R U . . .
C18 C 0.58376(13) 0.30344(15) 0.16950(6) 0.0494(5) Uani 1 1 d . . . . .
H18A H 0.5735 0.3647 0.1599 0.074 Uiso 1 1 calc R U . . .
H18B H 0.5383 0.2662 0.1621 0.074 Uiso 1 1 calc R U . . .
H18C H 0.6298 0.2806 0.1543 0.074 Uiso 1 1 calc R U . . .
C19 C 0.61373(12) 0.20923(12) 0.23022(7) 0.0437(4) Uani 1 1 d . . . . .
H19A H 0.5688 0.1722 0.2216 0.066 Uiso 1 1 calc R U . . .
H19B H 0.6223 0.2058 0.2625 0.066 Uiso 1 1 calc R U . . .
H19C H 0.6605 0.1879 0.2152 0.066 Uiso 1 1 calc R U . . .
C20 C 0.50707(8) 0.23220(9) 0.33975(5) 0.0231(3) Uani 1 1 d . . . . .
C21 C 0.53654(8) 0.20628(10) 0.38338(5) 0.0239(3) Uani 1 1 d . . . . .
C22 C 0.49245(8) 0.14941(10) 0.40866(5) 0.0251(3) Uani 1 1 d . . . . .
H22 H 0.5125 0.1335 0.4373 0.030 Uiso 1 1 calc R U . . .
C23 C 0.41937(8) 0.11301(9) 0.39506(5) 0.0243(3) Uani 1 1 d . . . . .
C24 C 0.39277(8) 0.13542(9) 0.35321(5) 0.0237(3) Uani 1 1 d . . . . .
H24 H 0.3445 0.1111 0.3426 0.028 Uiso 1 1 calc R U . . .
C25 C 0.43444(8) 0.19345(9) 0.32509(5) 0.0224(3) Uani 1 1 d . . . . .
C26 C 0.61333(9) 0.24693(11) 0.40167(5) 0.0297(3) Uani 1 1 d . . . . .
C27 C 0.60251(11) 0.34759(13) 0.40718(7) 0.0433(4) Uani 1 1 d . . . . .
H27A H 0.6507 0.3736 0.4197 0.065 Uiso 1 1 calc R U . . .
H27B H 0.5592 0.3590 0.4273 0.065 Uiso 1 1 calc R U . . .
H27C H 0.5908 0.3744 0.3781 0.065 Uiso 1 1 calc R U . . .
C28 C 0.68141(9) 0.22800(14) 0.37033(6) 0.0394(4) Uani 1 1 d . . . . .
H28A H 0.6705 0.2556 0.3413 0.059 Uiso 1 1 calc R U . . .
H28B H 0.6872 0.1636 0.3665 0.059 Uiso 1 1 calc R U . . .
H28C H 0.7299 0.2527 0.3832 0.059 Uiso 1 1 calc R U . . .
C29 C 0.63715(11) 0.20754(15) 0.44713(6) 0.0454(4) Uani 1 1 d . . . . .
H29A H 0.6429 0.1429 0.4444 0.068 Uiso 1 1 calc R U . . .
H29B H 0.5968 0.2210 0.4688 0.068 Uiso 1 1 calc R U . . .
H29C H 0.6871 0.2335 0.4572 0.068 Uiso 1 1 calc R U . . .
C30 C 0.37287(9) 0.05575(11) 0.42752(5) 0.0306(3) Uani 1 1 d . . . . .
C31 C 0.35334(14) 0.11091(16) 0.46849(8) 0.0587(6) Uani 1 1 d . . . . .
H31A H 0.3224 0.1629 0.4593 0.088 Uiso 1 1 calc R U . . .
H31B H 0.4019 0.1307 0.4833 0.088 Uiso 1 1 calc R U . . .
H31C H 0.3232 0.0746 0.4891 0.088 Uiso 1 1 calc R U . . .
C32 C 0.42153(15) -0.02505(15) 0.44225(8) 0.0584(6) Uani 1 1 d . . . . .
H32A H 0.3923 -0.0598 0.4640 0.088 Uiso 1 1 calc R U . . .
H32B H 0.4710 -0.0048 0.4559 0.088 Uiso 1 1 calc R U . . .
H32C H 0.4324 -0.0622 0.4163 0.088 Uiso 1 1 calc R U . . .
C33 C 0.29682(14) 0.02134(18) 0.40675(7) 0.0617(7) Uani 1 1 d . . . . .
H33A H 0.2690 -0.0144 0.4287 0.093 Uiso 1 1 calc R U . . .
H33B H 0.3084 -0.0155 0.3808 0.093 Uiso 1 1 calc R U . . .
H33C H 0.2640 0.0717 0.3974 0.093 Uiso 1 1 calc R U . . .
C34 C 0.39661(8) 0.21312(9) 0.28300(5) 0.0235(3) Uani 1 1 d . . . . .
H34 H 0.3510 0.1792 0.2762 0.028 Uiso 1 1 calc R U . . .
C35 C 0.36383(9) 0.28131(10) 0.21429(5) 0.0289(3) Uani 1 1 d . . . . .
H35A H 0.3164 0.2442 0.2176 0.035 Uiso 1 1 calc R U . . .
H35B H 0.3908 0.2620 0.1871 0.035 Uiso 1 1 calc R U . . .
C36 C 0.34091(9) 0.37884(11) 0.21027(5) 0.0305(3) Uani 1 1 d . . . . .
H36A H 0.3000 0.3855 0.1867 0.037 Uiso 1 1 calc R U . . .
H36B H 0.3187 0.3991 0.2387 0.037 Uiso 1 1 calc R U . . .
C37 C 0.39462(12) 0.52669(11) 0.21269(7) 0.0421(4) Uani 1 1 d . . . . .
H37A H 0.3478 0.5494 0.1971 0.063 Uiso 1 1 calc R U . . .
H37B H 0.4400 0.5630 0.2049 0.063 Uiso 1 1 calc R U . . .
H37C H 0.3870 0.5296 0.2449 0.063 Uiso 1 1 calc R U . . .
C38 C 0.42172(13) 0.43314(14) 0.15153(6) 0.0471(4) Uani 1 1 d . . . . .
H38A H 0.4305 0.3718 0.1418 0.071 Uiso 1 1 calc R U . . .
H38B H 0.4678 0.4693 0.1450 0.071 Uiso 1 1 calc R U . . .
H38C H 0.3759 0.4576 0.1357 0.071 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 2.0067(11) . ?
Zn1 N1 2.0353(12) . ?
Zn1 O1 2.0380(11) . ?
Zn1 N3 2.0420(12) . ?
Zn1 N2 2.4260(12) . ?
O1 C1 1.2930(18) . ?
N1 C15 1.2873(18) . ?
N1 C16 1.4590(17) . ?
C1 C6 1.4297(19) . ?
C1 C2 1.4436(19) . ?
O2 C20 1.2887(18) . ?
N2 C18 1.452(2) . ?
N2 C17 1.465(2) . ?
N2 C19 1.468(2) . ?
C2 C3 1.376(2) . ?
C2 C7 1.5340(19) . ?
N3 C34 1.2880(19) . ?
N3 C35 1.4633(18) . ?
C3 C4 1.412(2) . ?
C3 H3 0.9500 . ?
N4 C36 1.462(2) . ?
N4 C37 1.464(2) . ?
N4 C38 1.465(2) . ?
C4 C5 1.372(2) . ?
C4 C11 1.531(2) . ?
C5 C6 1.4154(19) . ?
C5 H5 0.9500 . ?
C6 C15 1.4375(19) . ?
C7 C10 1.534(2) . ?
C7 C8 1.537(2) . ?
C7 C9 1.536(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.526(2) . ?
C11 C14 1.530(2) . ?
C11 C13 1.536(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.520(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.4319(19) . ?
C20 C21 1.447(2) . ?
C21 C22 1.378(2) . ?
C21 C26 1.5383(19) . ?
C22 C23 1.416(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(2) . ?
C23 C30 1.5345(19) . ?
C24 C25 1.416(2) . ?
C24 H24 0.9500 . ?
C25 C34 1.438(2) . ?
C26 C27 1.534(2) . ?
C26 C29 1.535(2) . ?
C26 C28 1.538(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.520(2) . ?
C30 C31 1.526(2) . ?
C30 C32 1.532(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C35 C36 1.522(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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 N1 102.48(5) . . ?
O2 Zn1 O1 96.60(5) . . ?
N1 Zn1 O1 87.98(4) . . ?
O2 Zn1 N3 90.78(5) . . ?
N1 Zn1 N3 165.63(5) . . ?
O1 Zn1 N3 96.06(4) . . ?
O2 Zn1 N2 88.72(4) . . ?
N1 Zn1 N2 78.20(4) . . ?
O1 Zn1 N2 165.99(4) . . ?
N3 Zn1 N2 96.82(4) . . ?
C1 O1 Zn1 124.47(9) . . ?
C15 N1 C16 118.68(12) . . ?
C15 N1 Zn1 122.65(9) . . ?
C16 N1 Zn1 116.68(9) . . ?
O1 C1 C6 122.17(13) . . ?
O1 C1 C2 121.02(13) . . ?
C6 C1 C2 116.80(12) . . ?
C20 O2 Zn1 126.09(10) . . ?
C18 N2 C17 111.28(14) . . ?
C18 N2 C19 107.63(15) . . ?
C17 N2 C19 109.95(13) . . ?
C18 N2 Zn1 119.19(11) . . ?
C17 N2 Zn1 99.67(8) . . ?
C19 N2 Zn1 108.78(10) . . ?
C3 C2 C1 118.80(13) . . ?
C3 C2 C7 121.11(13) . . ?
C1 C2 C7 120.10(13) . . ?
C34 N3 C35 118.04(12) . . ?
C34 N3 Zn1 120.84(10) . . ?
C35 N3 Zn1 119.53(9) . . ?
C2 C3 C4 124.78(13) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C36 N4 C37 110.61(13) . . ?
C36 N4 C38 110.56(14) . . ?
C37 N4 C38 107.82(14) . . ?
C5 C4 C3 116.56(13) . . ?
C5 C4 C11 124.39(13) . . ?
C3 C4 C11 119.04(13) . . ?
C4 C5 C6 121.95(13) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 121.05(12) . . ?
C5 C6 C15 115.73(12) . . ?
C1 C6 C15 123.17(12) . . ?
C2 C7 C10 112.28(13) . . ?
C2 C7 C8 109.05(13) . . ?
C10 C7 C8 106.93(14) . . ?
C2 C7 C9 110.34(13) . . ?
C10 C7 C9 107.70(14) . . ?
C8 C7 C9 110.48(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 108.35(15) . . ?
C12 C11 C4 112.25(13) . . ?
C14 C11 C4 109.50(14) . . ?
C12 C11 C13 107.92(15) . . ?
C14 C11 C13 109.61(16) . . ?
C4 C11 C13 109.18(13) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 127.82(13) . . ?
N1 C15 H15 116.1 . . ?
C6 C15 H15 116.1 . . ?
N1 C16 C17 107.78(12) . . ?
N1 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
N1 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N2 C17 C16 110.68(13) . . ?
N2 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C25 122.50(13) . . ?
O2 C20 C21 120.65(13) . . ?
C25 C20 C21 116.85(12) . . ?
C22 C21 C20 118.80(13) . . ?
C22 C21 C26 121.46(13) . . ?
C20 C21 C26 119.63(13) . . ?
C21 C22 C23 124.76(14) . . ?
C21 C22 H22 117.6 . . ?
C23 C22 H22 117.6 . . ?
C24 C23 C22 116.34(13) . . ?
C24 C23 C30 123.67(13) . . ?
C22 C23 C30 119.92(13) . . ?
C23 C24 C25 122.48(13) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C20 120.71(13) . . ?
C24 C25 C34 115.35(12) . . ?
C20 C25 C34 123.86(13) . . ?
C27 C26 C29 108.37(15) . . ?
C27 C26 C28 110.05(14) . . ?
C29 C26 C28 106.42(14) . . ?
C27 C26 C21 109.06(13) . . ?
C29 C26 C21 111.88(13) . . ?
C28 C26 C21 111.00(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 C31 108.42(17) . . ?
C33 C30 C32 107.62(18) . . ?
C31 C30 C32 108.95(18) . . ?
C33 C30 C23 112.32(14) . . ?
C31 C30 C23 109.39(14) . . ?
C32 C30 C23 110.06(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C25 129.09(13) . . ?
N3 C34 H34 115.5 . . ?
C25 C34 H34 115.5 . . ?
N3 C35 C36 108.89(12) . . ?
N3 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
N3 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N4 C36 C35 111.40(12) . . ?
N4 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
N4 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.532
_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_Mg_2_2
_database_code_depnum_ccdc_archive 'CCDC 1844411'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-10-17 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         ?
_chemical_formula_sum            'C40 H52 Mg2 N8 O4'
_chemical_formula_weight         757.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4092(5)
_cell_length_b                   13.8925(12)
_cell_length_c                   14.8093(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.647(5)
_cell_angle_gamma                90
_cell_volume                     1926.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1890
_cell_measurement_theta_min      5.7060
_cell_measurement_theta_max      71.9850

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.981
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_T_min  0.03245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            11021
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.374
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_full        66.599
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3401
_reflns_number_gt                2729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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+0.0326P] 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         3401
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.08191(6) 0.40252(4) 0.02994(4) 0.01615(15) Uani 1 1 d . . . . .
O1 O 0.28088(13) 0.41103(9) -0.00643(9) 0.0204(3) Uani 1 1 d . . . . .
N1 N 0.09087(17) 0.25349(11) -0.01675(11) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.36727(19) 0.35137(13) -0.04081(12) 0.0196(4) Uani 1 1 d . . . . .
O2 O 0.03417(13) 0.53567(9) 0.08328(8) 0.0184(3) Uani 1 1 d . . . . .
N2 N -0.12948(17) 0.33886(12) 0.06376(12) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.5008(2) 0.38338(14) -0.06606(13) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.5262 0.4492 -0.0576 0.029 Uiso 1 1 calc R U . . .
N3 N 0.18002(16) 0.36273(11) 0.17083(10) 0.0198(3) Uani 1 1 d . . . . .
H3A H 0.1014 0.3440 0.2081 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5952(2) 0.32176(15) -0.10260(13) 0.0251(4) Uani 1 1 d . . . . .
H3 H 0.6827 0.3465 -0.1199 0.030 Uiso 1 1 calc R U . . .
N4 N 0.35571(17) 0.42463(12) 0.27736(12) 0.0263(4) Uani 1 1 d . . . . .
C4 C 0.5649(2) 0.22372(15) -0.11473(13) 0.0256(4) Uani 1 1 d . . . . .
H4 H 0.6323 0.1813 -0.1373 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4353(2) 0.19061(14) -0.09313(13) 0.0240(4) Uani 1 1 d . . . . .
H5 H 0.4124 0.1245 -0.1026 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3348(2) 0.25138(13) -0.05730(12) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.1989(2) 0.20920(13) -0.04277(13) 0.0221(4) Uani 1 1 d . . . . .
H7 H 0.1885 0.1420 -0.0536 0.027 Uiso 1 1 calc R U . . .
C8 C -0.0415(2) 0.19882(15) -0.01340(16) 0.0318(5) Uani 1 1 d . . . . .
H8A H -0.0195 0.1294 -0.0067 0.038 Uiso 1 1 calc R U . . .
H8B H -0.1039 0.2081 -0.0706 0.038 Uiso 1 1 calc R U . . .
C9 C -0.1176(2) 0.23286(15) 0.06595(16) 0.0316(5) Uani 1 1 d . . . . .
H9A H -0.2141 0.2038 0.0628 0.038 Uiso 1 1 calc R U . . .
H9B H -0.0637 0.2123 0.1235 0.038 Uiso 1 1 calc R U . . .
C10 C -0.2080(2) 0.37332(16) 0.13844(16) 0.0363(5) Uani 1 1 d . . . . .
H10A H -0.2993 0.3393 0.1372 0.054 Uiso 1 1 calc R U . . .
H10B H -0.2255 0.4426 0.1315 0.054 Uiso 1 1 calc R U . . .
H10C H -0.1513 0.3611 0.1964 0.054 Uiso 1 1 calc R U . . .
C11 C 0.02625(19) 0.55400(12) 0.17206(12) 0.0175(4) Uani 1 1 d . . . . .
C12 C 0.12887(19) 0.51665(13) 0.23881(13) 0.0189(4) Uani 1 1 d . . . . .
C13 C 0.1145(2) 0.53151(14) 0.33065(13) 0.0243(4) Uani 1 1 d . . . . .
H13 H 0.1839 0.5054 0.3749 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0013(2) 0.58347(14) 0.35869(13) 0.0282(5) Uani 1 1 d . . . . .
H14 H -0.0078 0.5930 0.4214 0.034 Uiso 1 1 calc R U . . .
C15 C -0.0986(2) 0.62135(14) 0.29321(14) 0.0279(4) Uani 1 1 d . . . . .
H15 H -0.1769 0.6573 0.3114 0.033 Uiso 1 1 calc R U . . .
C16 C -0.0862(2) 0.60764(13) 0.20181(13) 0.0234(4) Uani 1 1 d . . . . .
H16 H -0.1553 0.6352 0.1583 0.028 Uiso 1 1 calc R U . . .
C17 C 0.24379(19) 0.45431(13) 0.20729(12) 0.0202(4) Uani 1 1 d . . . . .
H17 H 0.2888 0.4884 0.1579 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2968(2) 0.28975(15) 0.18552(14) 0.0290(5) Uani 1 1 d . . . . .
H18A H 0.3216 0.2637 0.1269 0.035 Uiso 1 1 calc R U . . .
H18B H 0.2676 0.2359 0.2234 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4223(2) 0.34407(17) 0.23380(16) 0.0350(5) Uani 1 1 d . . . . .
H19A H 0.4767 0.3027 0.2794 0.042 Uiso 1 1 calc R U . . .
H19B H 0.4876 0.3674 0.1900 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4579(2) 0.50204(18) 0.30202(16) 0.0394(6) Uani 1 1 d . . . . .
H20A H 0.5312 0.4789 0.3485 0.059 Uiso 1 1 calc R U . . .
H20B H 0.4078 0.5569 0.3258 0.059 Uiso 1 1 calc R U . . .
H20C H 0.5031 0.5222 0.2482 0.059 Uiso 1 1 calc R U . . .
H2A H -0.182(3) 0.3517(18) 0.0077(18) 0.039(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0018(13) . ?
Mg1 O2 2.0778(13) . ?
Mg1 O2 2.0932(14) 3_565 ?
Mg1 N1 2.1870(16) . ?
Mg1 N3 2.2653(16) . ?
Mg1 N2 2.2771(16) . ?
Mg1 Mg1 3.1984(11) 3_565 ?
O1 C1 1.299(2) . ?
N1 C7 1.279(2) . ?
N1 C8 1.464(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.438(3) . ?
O2 C11 1.348(2) . ?
O2 Mg1 2.0931(14) 3_565 ?
N2 C10 1.469(3) . ?
N2 C9 1.477(3) . ?
C2 C3 1.382(3) . ?
N3 C17 1.485(2) . ?
N3 C18 1.495(2) . ?
C3 C4 1.400(3) . ?
N4 C19 1.463(3) . ?
N4 C17 1.463(2) . ?
N4 C20 1.465(3) . ?
C4 C5 1.370(3) . ?
C5 C6 1.410(3) . ?
C6 C7 1.442(3) . ?
C8 C9 1.511(3) . ?
C11 C16 1.400(3) . ?
C11 C12 1.411(3) . ?
C12 C13 1.395(3) . ?
C12 C17 1.496(2) . ?
C13 C14 1.384(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.383(3) . ?
C18 C19 1.520(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O2 107.01(5) . . ?
O1 Mg1 O2 100.85(6) . 3_565 ?
O2 Mg1 O2 79.86(6) . 3_565 ?
O1 Mg1 N1 84.53(6) . . ?
O2 Mg1 N1 168.37(6) . . ?
O2 Mg1 N1 99.69(6) 3_565 . ?
O1 Mg1 N3 87.43(6) . . ?
O2 Mg1 N3 87.18(5) . . ?
O2 Mg1 N3 166.19(6) 3_565 . ?
N1 Mg1 N3 92.03(6) . . ?
O1 Mg1 N2 160.45(6) . . ?
O2 Mg1 N2 92.06(6) . . ?
O2 Mg1 N2 86.40(6) 3_565 . ?
N1 Mg1 N2 76.33(6) . . ?
N3 Mg1 N2 89.33(6) . . ?
O1 Mg1 Mg1 108.26(5) . 3_565 ?
O2 Mg1 Mg1 40.11(4) . 3_565 ?
O2 Mg1 Mg1 39.75(4) 3_565 3_565 ?
N1 Mg1 Mg1 138.29(5) . 3_565 ?
N3 Mg1 Mg1 127.13(5) . 3_565 ?
N2 Mg1 Mg1 88.98(5) . 3_565 ?
C1 O1 Mg1 134.86(12) . . ?
C7 N1 C8 117.67(17) . . ?
C7 N1 Mg1 127.38(13) . . ?
C8 N1 Mg1 114.90(12) . . ?
O1 C1 C2 120.55(17) . . ?
O1 C1 C6 123.50(17) . . ?
C2 C1 C6 115.94(17) . . ?
C11 O2 Mg1 125.00(11) . . ?
C11 O2 Mg1 128.98(11) . 3_565 ?
Mg1 O2 Mg1 100.14(6) . 3_565 ?
C10 N2 C9 110.55(16) . . ?
C10 N2 Mg1 123.62(14) . . ?
C9 N2 Mg1 109.03(11) . . ?
C3 C2 C1 121.98(19) . . ?
C17 N3 C18 105.26(14) . . ?
C17 N3 Mg1 103.84(10) . . ?
C18 N3 Mg1 121.77(12) . . ?
C2 C3 C4 121.50(18) . . ?
C19 N4 C17 102.27(16) . . ?
C19 N4 C20 111.86(18) . . ?
C17 N4 C20 112.27(16) . . ?
C5 C4 C3 118.14(17) . . ?
C4 C5 C6 122.15(19) . . ?
C5 C6 C1 120.22(18) . . ?
C5 C6 C7 116.77(17) . . ?
C1 C6 C7 122.95(16) . . ?
N1 C7 C6 126.29(17) . . ?
N1 C8 C9 109.50(17) . . ?
N2 C9 C8 109.62(17) . . ?
O2 C11 C16 121.56(17) . . ?
O2 C11 C12 120.93(15) . . ?
C16 C11 C12 117.48(17) . . ?
C13 C12 C11 120.21(17) . . ?
C13 C12 C17 122.17(17) . . ?
C11 C12 C17 117.41(16) . . ?
C14 C13 C12 121.40(19) . . ?
C13 C14 C15 118.50(18) . . ?
C16 C15 C14 121.01(18) . . ?
C15 C16 C11 121.39(19) . . ?
N4 C17 N3 104.67(14) . . ?
N4 C17 C12 115.71(16) . . ?
N3 C17 C12 109.32(14) . . ?
N3 C18 C19 104.94(16) . . ?
N4 C19 C18 103.90(16) . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.045

