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


data_todd10

_vrf_PLAT029_todd10              
;
RESPONSE: Due to geometrical constraints of 
the instrument and the use of copper
radiation, we obtain consistently a data completeness lower than 100%
in dependence of the crystal system and the orientation of the mounted crystal,
even with appropriate data collection routines. Typical values for data 
completeness range from 83-99% for triclinic, 85-100% for monoclinic and 85-100%
for all other crystal systems.
;



_vrf_PLAT220_todd10              
;
RESPONSE:
Facile vibration/slight unresolved disorder of an athryl substituent.
;

_vrf_PLAT230_todd10              
;
RESPONSE:
Rotational motion of the entire anthracene substituent around C111 
;

_vrf_PLAT410_todd10              
;
RESPONSE:
Constrained position of the anthryl-CH2-group. Calculated 
positions most likely deviate from reality in this case.
;

_vrf_PLAT231_todd10              
;
RESPONSE:
Due to unresolved disorder in co-crystallized solvent
;


_vrf_PLAT333_todd10              
;
RESPONSE:
Average bond distances are longer in anthracene. (1.41 Ang, 
Robertson, Proc. Roy. Soc, A142, 674, 1933).
;






_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H47 N3 Si2 Zn, C7 H8'
_chemical_formula_sum            'C48 H55 N3 Si2 Zn'
_chemical_formula_weight         795.50

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'
Si Si 0.2541 0.3302 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0063(3)
_cell_length_b                   15.7472(4)
_cell_length_c                   20.9693(5)
_cell_angle_alpha                84.7981(11)
_cell_angle_beta                 86.8527(12)
_cell_angle_gamma                83.0374(10)
_cell_volume                     4241.36(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9582
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      72.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.599126
_exptl_absorpt_correction_T_max  0.817468
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
; 
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios multi-layers optics'
_diffrn_measurement_device_type  'Bruker SMART 6000 / Nonius FR591'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 5.5
_diffrn_reflns_number            56188
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         72.59
_reflns_number_total             16111
_reflns_number_gt                13946
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0931P)²+1.0692P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16111
_refine_ls_number_parameters     979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group






Zn1 Zn 0.802435(17) 0.271035(13) 0.035838(11) 0.02179(7) Uani 1 1 d . . .
Zn2 Zn 0.200805(17) 0.233586(13) 0.483971(10) 0.02144(7) Uani 1 1 d . . .
N1 N 0.93303(11) 0.20405(9) 0.05618(7) 0.0226(3) Uani 1 1 d . . .
N2 N 0.78235(11) 0.34274(9) 0.10970(7) 0.0228(3) Uani 1 1 d . . .
N3 N 0.70334(11) 0.29306(9) -0.02846(7) 0.0245(3) Uani 1 1 d . . .
N4 N 0.21310(11) 0.16744(9) 0.40679(7) 0.0237(3) Uani 1 1 d . . .
N5 N 0.07757(11) 0.31142(9) 0.46433(7) 0.0229(3) Uani 1 1 d . . .
N6 N 0.30078(11) 0.19875(9) 0.54694(7) 0.0242(3) Uani 1 1 d . . .
Si1 Si 0.73931(4) 0.35503(3) -0.09546(2) 0.02601(11) Uani 1 1 d . . .
Si2 Si 0.58354(4) 0.25989(3) -0.01022(2) 0.02471(11) Uani 1 1 d . . .
Si3 Si 0.26247(4) 0.13555(3) 0.61281(2) 0.02561(11) Uani 1 1 d . . .
Si4 Si 0.42456(4) 0.22297(3) 0.52791(2) 0.02368(11) Uani 1 1 d . . .
C1 C 0.82851(15) 0.37713(12) 0.21659(9) 0.0322(4) Uani 1 1 d . . .
H1A H 0.7608 0.3678 0.2344 0.048 Uiso 1 1 calc R . .
H1B H 0.8317 0.4376 0.2072 0.048 Uiso 1 1 calc R . .
H1C H 0.8796 0.3544 0.2469 0.048 Uiso 1 1 calc R . .
C2 C 0.84951(14) 0.33238(10) 0.15567(8) 0.0247(3) Uani 1 1 d . . .
C3 C 0.94515(14) 0.27964(11) 0.15125(8) 0.0263(4) Uani 1 1 d . . .
H3A H 0.9899 0.2843 0.1835 0.032 Uiso 1 1 calc R . .
C4 C 0.98383(13) 0.22174(10) 0.10665(8) 0.0234(3) Uani 1 1 d . . .
C5 C 1.08977(14) 0.17396(12) 0.11961(9) 0.0308(4) Uani 1 1 d . . .
H5A H 1.1321 0.1743 0.0806 0.046 Uiso 1 1 calc R . .
H5B H 1.0825 0.1157 0.1354 0.046 Uiso 1 1 calc R . .
H5C H 1.1219 0.2015 0.1510 0.046 Uiso 1 1 calc R . .
C10 C 0.98327(13) 0.13501(11) 0.01721(9) 0.0268(4) Uani 1 1 d . . .
H10A H 1.0185 0.0898 0.0454 0.032 Uiso 1 1 calc R . .
H10B H 1.0351 0.1582 -0.0122 0.032 Uiso 1 1 calc R . .
C11 C 0.90710(13) 0.09698(10) -0.02066(9) 0.0247(3) Uani 1 1 d . . .
C12 C 0.83501(13) 0.04780(11) 0.01324(9) 0.0261(4) Uani 1 1 d . . .
C13 C 0.83243(15) 0.03172(11) 0.08187(9) 0.0311(4) Uani 1 1 d . . .
H13C H 0.8772 0.0571 0.1054 0.037 Uiso 1 1 calc R . .
C14 C 0.76575(16) -0.01986(13) 0.11319(11) 0.0401(5) Uani 1 1 d . . .
H14A H 0.7663 -0.0297 0.1576 0.048 Uiso 1 1 calc R . .
C15 C 0.69552(17) -0.05868(14) 0.07890(12) 0.0463(5) Uani 1 1 d . . .
H15A H 0.6506 -0.0940 0.1008 0.056 Uiso 1 1 calc R . .
C16 C 0.69385(16) -0.04429(14) 0.01414(12) 0.0429(5) Uani 1 1 d . . .
H16A H 0.6464 -0.0690 -0.0078 0.051 Uiso 1 1 calc R . .
C17 C 0.76340(14) 0.00793(12) -0.02093(10) 0.0319(4) Uani 1 1 d . . .
C18 C 0.76726(15) 0.01817(13) -0.08766(10) 0.0355(4) Uani 1 1 d . . .
H18A H 0.7192 -0.0055 -0.1098 0.043 Uiso 1 1 calc R . .
C19 C 0.84091(15) 0.06274(12) -0.12194(9) 0.0313(4) Uani 1 1 d . . .
C20 C 0.84946(18) 0.06522(14) -0.19055(10) 0.0415(5) Uani 1 1 d . . .
H20A H 0.8026 0.0395 -0.2121 0.050 Uiso 1 1 calc R . .
C21 C 0.92486(19) 0.10447(15) -0.22443(11) 0.0470(6) Uani 1 1 d . . .
H21A H 0.9300 0.1050 -0.2689 0.056 Uiso 1 1 calc R . .
C22 C 0.99544(18) 0.14453(14) -0.19208(11) 0.0436(5) Uani 1 1 d . . .
H22A H 1.0473 0.1709 -0.2156 0.052 Uiso 1 1 calc R . .
C23 C 0.98909(15) 0.14530(12) -0.12701(10) 0.0341(4) Uani 1 1 d . . .
H23A H 1.0355 0.1737 -0.1072 0.041 Uiso 1 1 calc R . .
C24 C 0.91274(14) 0.10344(11) -0.08836(9) 0.0278(4) Uani 1 1 d . . .
C30 C 0.68209(13) 0.39789(11) 0.11576(9) 0.0264(4) Uani 1 1 d . . .
H30A H 0.6394 0.3695 0.1484 0.032 Uiso 1 1 calc R . .
H30B H 0.6480 0.3994 0.0756 0.032 Uiso 1 1 calc R . .
C31 C 0.68123(13) 0.49047(11) 0.13196(8) 0.0250(3) Uani 1 1 d . . .
C32 C 0.74237(13) 0.54644(11) 0.09494(8) 0.0257(3) Uani 1 1 d . . .
C33 C 0.80927(15) 0.51932(12) 0.04199(9) 0.0321(4) Uani 1 1 d . . .
H33A H 0.8124 0.4630 0.0313 0.038 Uiso 1 1 calc R . .
C34 C 0.86791(16) 0.57379(13) 0.00729(10) 0.0374(4) Uani 1 1 d . . .
H34A H 0.9109 0.5542 -0.0265 0.045 Uiso 1 1 calc R . .
C35 C 0.86486(17) 0.66051(13) 0.02179(11) 0.0400(5) Uani 1 1 d . . .
H35A H 0.9061 0.6971 -0.0022 0.048 Uiso 1 1 calc R . .
C36 C 0.80171(16) 0.68981(12) 0.07070(10) 0.0367(4) Uani 1 1 d . . .
H36A H 0.7994 0.7468 0.0796 0.044 Uiso 1 1 calc R . .
C37 C 0.73872(14) 0.63447(11) 0.10878(9) 0.0290(4) Uani 1 1 d . . .
C38 C 0.67243(15) 0.66473(11) 0.15846(9) 0.0315(4) Uani 1 1 d . . .
H38A H 0.6698 0.7218 0.1673 0.038 Uiso 1 1 calc R . .
C39 C 0.61026(14) 0.61121(11) 0.19505(9) 0.0290(4) Uani 1 1 d . . .
C40 C 0.54352(15) 0.64301(13) 0.24661(10) 0.0365(4) Uani 1 1 d . . .
H40A H 0.5420 0.7001 0.2552 0.044 Uiso 1 1 calc R . .
C41 C 0.48284(16) 0.59190(14) 0.28285(10) 0.0397(5) Uani 1 1 d . . .
H41A H 0.4399 0.6140 0.3158 0.048 Uiso 1 1 calc R . .
C42 C 0.48467(16) 0.50490(14) 0.27064(11) 0.0402(5) Uani 1 1 d . . .
H42A H 0.4428 0.4699 0.2957 0.048 Uiso 1 1 calc R . .
C43 C 0.54769(15) 0.47163(13) 0.22219(10) 0.0346(4) Uani 1 1 d . . .
H43A H 0.5476 0.4142 0.2151 0.042 Uiso 1 1 calc R . .
C44 C 0.61353(13) 0.52241(11) 0.18219(9) 0.0266(4) Uani 1 1 d . . .
C50 C 0.87950(14) 0.37117(13) -0.09122(10) 0.0334(4) Uani 1 1 d . . .
H50A H 0.8891 0.3971 -0.0526 0.050 Uiso 1 1 calc R . .
H50B H 0.8995 0.4080 -0.1276 0.050 Uiso 1 1 calc R . .
H50C H 0.9215 0.3167 -0.0913 0.050 Uiso 1 1 calc R . .
C51 C 0.72796(17) 0.30483(14) -0.17213(10) 0.0400(5) Uani 1 1 d . . .
H51A H 0.6572 0.2954 -0.1765 0.060 Uiso 1 1 calc R . .
H51B H 0.7714 0.2509 -0.1715 0.060 Uiso 1 1 calc R . .
H51C H 0.7495 0.3424 -0.2077 0.060 Uiso 1 1 calc R . .
C52 C 0.66147(16) 0.46324(13) -0.10339(11) 0.0399(5) Uani 1 1 d . . .
H52A H 0.6650 0.4912 -0.0649 0.060 Uiso 1 1 calc R . .
H52B H 0.5906 0.4567 -0.1102 0.060 Uiso 1 1 calc R . .
H52C H 0.6889 0.4973 -0.1391 0.060 Uiso 1 1 calc R . .
C53 C 0.58730(15) 0.19153(12) 0.06803(9) 0.0332(4) Uani 1 1 d . . .
H53A H 0.6084 0.2236 0.1009 0.050 Uiso 1 1 calc R . .
H53B H 0.6358 0.1411 0.0638 0.050 Uiso 1 1 calc R . .
H53C H 0.5196 0.1749 0.0794 0.050 Uiso 1 1 calc R . .
C54 C 0.47655(14) 0.35057(13) -0.00268(10) 0.0357(4) Uani 1 1 d . . .
H54A H 0.4731 0.3866 -0.0422 0.053 Uiso 1 1 calc R . .
H54B H 0.4902 0.3837 0.0315 0.053 Uiso 1 1 calc R . .
H54C H 0.4117 0.3277 0.0065 0.053 Uiso 1 1 calc R . .
C55 C 0.54214(16) 0.19312(14) -0.07172(10) 0.0382(5) Uani 1 1 d . . .
H55A H 0.5393 0.2260 -0.1126 0.057 Uiso 1 1 calc R . .
H55B H 0.4748 0.1765 -0.0593 0.057 Uiso 1 1 calc R . .
H55C H 0.5911 0.1427 -0.0748 0.057 Uiso 1 1 calc R . .
C101 C 0.15914(16) 0.14154(13) 0.29923(9) 0.0333(4) Uani 1 1 d . . .
H10G H 0.2287 0.1444 0.2820 0.050 Uiso 1 1 calc R . .
H10H H 0.1111 0.1708 0.2692 0.050 Uiso 1 1 calc R . .
H10I H 0.1466 0.0826 0.3069 0.050 Uiso 1 1 calc R . .
C102 C 0.14496(14) 0.18384(11) 0.36160(8) 0.0255(3) Uani 1 1 d . . .
C103 C 0.05385(14) 0.24176(11) 0.36793(8) 0.0266(4) Uani 1 1 d . . .
H10C H 0.0063 0.2405 0.3366 0.032 Uiso 1 1 calc R . .
C104 C 0.02320(13) 0.30036(11) 0.41316(8) 0.0244(3) Uani 1 1 d . . .
C105 C -0.07806(14) 0.35640(12) 0.40167(9) 0.0310(4) Uani 1 1 d . . .
H10D H -0.1222 0.3535 0.4399 0.046 Uiso 1 1 calc R . .
H10E H -0.1116 0.3366 0.3671 0.046 Uiso 1 1 calc R . .
H10F H -0.0647 0.4147 0.3907 0.046 Uiso 1 1 calc R . .
C110 C 0.03376(15) 0.38178(13) 0.50347(9) 0.0327(4) Uani 1 1 d . . .
H11A H -0.0279 0.3651 0.5271 0.039 Uiso 1 1 calc R . .
H11B H 0.0129 0.4323 0.4751 0.039 Uiso 1 1 calc R . .
C111 C 0.10801(13) 0.40475(11) 0.55028(8) 0.0250(4) Uani 1 1 d . . .
C112 C 0.19112(14) 0.45057(11) 0.52736(9) 0.0304(4) Uani 1 1 d . . .
C113 C 0.20586(19) 0.47924(13) 0.46105(11) 0.0468(6) Uani 1 1 d . . .
H11E H 0.1609 0.4658 0.4315 0.056 Uiso 1 1 calc R . .
C114 C 0.2845(3) 0.52580(16) 0.44077(16) 0.0684(9) Uani 1 1 d . . .
H11D H 0.2913 0.5451 0.3977 0.082 Uiso 1 1 calc R . .
C115 C 0.3557(2) 0.54546(17) 0.4834(2) 0.0771(11) Uani 1 1 d . . .
H11G H 0.4101 0.5761 0.4682 0.093 Uiso 1 1 calc R . .
C116 C 0.34557(18) 0.51977(15) 0.54692(17) 0.0608(8) Uani 1 1 d . . .
H11F H 0.3937 0.5325 0.5748 0.073 Uiso 1 1 calc R . .
C117 C 0.26179(15) 0.47341(12) 0.57133(12) 0.0380(5) Uani 1 1 d . . .
C118 C 0.24551(15) 0.45305(12) 0.63665(11) 0.0382(5) Uani 1 1 d . . .
H11C H 0.2925 0.4664 0.6650 0.046 Uiso 1 1 calc R . .
C119 C 0.16032(16) 0.41307(12) 0.66023(9) 0.0330(4) Uani 1 1 d . . .
C120 C 0.1407(2) 0.39829(15) 0.72811(10) 0.0495(6) Uani 1 1 d . . .
H12A H 0.1864 0.4146 0.7561 0.059 Uiso 1 1 calc R . .
C121 C 0.0576(2) 0.36134(17) 0.75183(12) 0.0613(8) Uani 1 1 d . . .
H12D H 0.0460 0.3525 0.7960 0.074 Uiso 1 1 calc R . .
C122 C -0.0121(2) 0.33583(16) 0.71053(14) 0.0592(7) Uani 1 1 d . . .
H12C H -0.0698 0.3108 0.7277 0.071 Uiso 1 1 calc R . .
C123 C 0.00357(17) 0.34735(13) 0.64519(11) 0.0406(5) Uani 1 1 d . . .
H12B H -0.0429 0.3288 0.6188 0.049 Uiso 1 1 calc R . .
C124 C 0.09039(14) 0.38741(11) 0.61685(9) 0.0266(4) Uani 1 1 d . . .
C130 C 0.31039(14) 0.10872(11) 0.39872(9) 0.0268(4) Uani 1 1 d . . .
H13A H 0.3431 0.1001 0.4396 0.032 Uiso 1 1 calc R . .
H13B H 0.3564 0.1381 0.3687 0.032 Uiso 1 1 calc R . .
C131 C 0.30436(13) 0.02070(11) 0.37578(8) 0.0258(4) Uani 1 1 d . . .
C132 C 0.36368(14) -0.00551(12) 0.32046(9) 0.0284(4) Uani 1 1 d . . .
C133 C 0.42961(16) 0.04726(14) 0.28227(10) 0.0376(4) Uani 1 1 d . . .
H13E H 0.4379 0.1010 0.2949 0.045 Uiso 1 1 calc R . .
C134 C 0.48074(17) 0.02065(17) 0.22754(11) 0.0483(6) Uani 1 1 d . . .
H13G H 0.5229 0.0565 0.2036 0.058 Uiso 1 1 calc R . .
C135 C 0.47004(18) -0.06086(18) 0.20701(12) 0.0552(7) Uani 1 1 d . . .
H13H H 0.5040 -0.0778 0.1692 0.066 Uiso 1 1 calc R . .
C136 C 0.41098(17) -0.11378(16) 0.24186(12) 0.0490(6) Uani 1 1 d . . .
H13F H 0.4056 -0.1675 0.2282 0.059 Uiso 1 1 calc R . .
C137 C 0.35583(15) -0.08918(13) 0.30000(10) 0.0344(4) Uani 1 1 d . . .
C138 C 0.29424(17) -0.14392(13) 0.33488(11) 0.0409(5) Uani 1 1 d . . .
H13D H 0.2900 -0.1978 0.3210 0.049 Uiso 1 1 calc R . .
C139 C 0.23828(16) -0.12040(13) 0.39047(10) 0.0367(4) Uani 1 1 d . . .
C140 C 0.1767(2) -0.17758(15) 0.42775(13) 0.0527(6) Uani 1 1 d . . .
H14B H 0.1741 -0.2323 0.4150 0.063 Uiso 1 1 calc R . .
C141 C 0.1220(2) -0.15372(17) 0.48134(14) 0.0571(7) Uani 1 1 d . . .
H14E H 0.0818 -0.1916 0.5047 0.069 Uiso 1 1 calc R . .
C142 C 0.12616(18) -0.07098(16) 0.50175(12) 0.0489(6) Uani 1 1 d . . .
H14D H 0.0886 -0.0551 0.5387 0.059 Uiso 1 1 calc R . .
C143 C 0.18422(16) -0.01445(14) 0.46816(10) 0.0373(4) Uani 1 1 d . . .
H14C H 0.1857 0.0395 0.4825 0.045 Uiso 1 1 calc R . .
C144 C 0.24320(14) -0.03654(12) 0.41101(9) 0.0293(4) Uani 1 1 d . . .
C150 C 0.12006(15) 0.12668(14) 0.60968(10) 0.0373(4) Uani 1 1 d . . .
H15B H 0.1068 0.1045 0.5701 0.056 Uiso 1 1 calc R . .
H15C H 0.0816 0.1824 0.6123 0.056 Uiso 1 1 calc R . .
H15D H 0.0990 0.0886 0.6450 0.056 Uiso 1 1 calc R . .
C151 C 0.28042(18) 0.17875(14) 0.69160(9) 0.0406(5) Uani 1 1 d . . .
H15N H 0.3524 0.1843 0.6956 0.061 Uiso 1 1 calc R . .
H15O H 0.2575 0.1401 0.7260 0.061 Uiso 1 1 calc R . .
H15P H 0.2405 0.2340 0.6934 0.061 Uiso 1 1 calc R . .
C152 C 0.33455(16) 0.02491(12) 0.61708(10) 0.0371(4) Uani 1 1 d . . .
H15Q H 0.4075 0.0286 0.6187 0.056 Uiso 1 1 calc R . .
H15R H 0.3218 -0.0028 0.5798 0.056 Uiso 1 1 calc R . .
H15S H 0.3113 -0.0078 0.6549 0.056 Uiso 1 1 calc R . .
C153 C 0.52207(15) 0.12895(13) 0.51032(10) 0.0355(4) Uani 1 1 d . . .
H15H H 0.4984 0.0999 0.4766 0.053 Uiso 1 1 calc R . .
H15I H 0.5301 0.0900 0.5482 0.053 Uiso 1 1 calc R . .
H15J H 0.5875 0.1489 0.4972 0.053 Uiso 1 1 calc R . .
C154 C 0.42271(15) 0.30114(12) 0.45462(9) 0.0333(4) Uani 1 1 d . . .
H15E H 0.3950 0.2766 0.4200 0.050 Uiso 1 1 calc R . .
H15F H 0.4920 0.3135 0.4428 0.050 Uiso 1 1 calc R . .
H15G H 0.3802 0.3533 0.4636 0.050 Uiso 1 1 calc R . .
C155 C 0.47909(15) 0.27417(13) 0.59378(10) 0.0355(4) Uani 1 1 d . . .
H15K H 0.4810 0.2356 0.6320 0.053 Uiso 1 1 calc R . .
H15L H 0.4361 0.3264 0.6020 0.053 Uiso 1 1 calc R . .
H15M H 0.5481 0.2868 0.5812 0.053 Uiso 1 1 calc R . .
C200 C 0.3359(3) 0.2750(2) 0.15830(17) 0.0772(9) Uani 1 1 d . . .
H20D H 0.2998 0.2718 0.1200 0.116 Uiso 1 1 calc R . .
H20E H 0.3528 0.2182 0.1786 0.116 Uiso 1 1 calc R . .
H20F H 0.3985 0.3007 0.1475 0.116 Uiso 1 1 calc R . .
C201 C 0.2707(2) 0.32657(17) 0.20176(13) 0.0537(6) Uani 1 1 d . . .
C202 C 0.18219(19) 0.37426(16) 0.18268(12) 0.0490(6) Uani 1 1 d . . .
H20B H 0.1616 0.3727 0.1411 0.059 Uiso 1 1 calc R . .
C203 C 0.1194(2) 0.42742(18) 0.22597(16) 0.0643(8) Uani 1 1 d . . .
H20H H 0.0583 0.4589 0.2122 0.077 Uiso 1 1 calc R . .
C204 C 0.1482(2) 0.43171(18) 0.28513(15) 0.0657(8) Uani 1 1 d . . .
H20C H 0.1091 0.4670 0.3129 0.079 Uiso 1 1 calc R . .
C205 C 0.2419(2) 0.38009(19) 0.30525(14) 0.0649(7) Uani 1 1 d . . .
H20I H 0.2626 0.3817 0.3468 0.078 Uiso 1 1 calc R . .
C206 C 0.2989(2) 0.33055(18) 0.26609(13) 0.0564(7) Uani 1 1 d . . .
H20G H 0.3586 0.2976 0.2807 0.068 Uiso 1 1 calc R . .
C210 C 0.88681(19) 0.08782(16) 0.26166(13) 0.0516(6) Uani 1 1 d . . .
H21F H 0.8661 0.0348 0.2504 0.077 Uiso 1 1 calc R . .
H21G H 0.9311 0.0765 0.2974 0.077 Uiso 1 1 calc R . .
H21H H 0.9236 0.1143 0.2257 0.077 Uiso 1 1 calc R . .
C211 C 0.79196(18) 0.14726(13) 0.27972(11) 0.0407(5) Uani 1 1 d . . .
C212 C 0.7812(2) 0.18155(15) 0.33858(11) 0.0478(6) Uani 1 1 d . . .
H21C H 0.8340 0.1689 0.3673 0.057 Uiso 1 1 calc R . .
C213 C 0.6919(2) 0.23486(17) 0.35523(11) 0.0527(6) Uani 1 1 d . . .
H21I H 0.6857 0.2574 0.3949 0.063 Uiso 1 1 calc R . .
C214 C 0.6129(2) 0.25441(16) 0.31335(12) 0.0511(6) Uani 1 1 d . . .
H21D H 0.5536 0.2901 0.3244 0.061 Uiso 1 1 calc R . .
C215 C 0.62326(19) 0.21992(15) 0.25388(11) 0.0467(5) Uani 1 1 d . . .
H21E H 0.5702 0.2322 0.2253 0.056 Uiso 1 1 calc R . .
C216 C 0.71268(18) 0.16741(14) 0.23739(10) 0.0404(5) Uani 1 1 d . . .
H21B H 0.7194 0.1455 0.1975 0.049 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 1.8966(14) . ?
Zn1 N1 1.9348(14) . ?
Zn1 N2 1.9858(14) . ?
Zn2 N6 1.9024(14) . ?
Zn2 N5 1.9354(14) . ?
Zn2 N4 1.9916(14) . ?
N1 C4 1.345(2) . ?
N1 C10 1.486(2) . ?
N2 C2 1.322(2) . ?
N2 C30 1.483(2) . ?
N3 Si1 1.7131(15) . ?
N3 Si2 1.7155(15) . ?
N4 C102 1.320(2) . ?
N4 C130 1.485(2) . ?
N5 C104 1.352(2) . ?
N5 C110 1.479(2) . ?
N6 Si3 1.7152(15) . ?
N6 Si4 1.7168(15) . ?
Si1 C52 1.872(2) . ?
Si1 C51 1.875(2) . ?
Si1 C50 1.8792(19) . ?
Si2 C55 1.8756(19) . ?
Si2 C53 1.879(2) . ?
Si2 C54 1.8802(19) . ?
Si3 C152 1.8728(19) . ?
Si3 C151 1.879(2) . ?
Si3 C150 1.879(2) . ?
Si4 C155 1.8733(19) . ?
Si4 C154 1.879(2) . ?
Si4 C153 1.8785(19) . ?
C1 C2 1.510(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.413(2) . ?
C3 C4 1.397(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.514(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C10 C11 1.512(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.410(2) . ?
C11 C24 1.413(3) . ?
C12 C13 1.438(3) . ?
C12 C17 1.439(2) . ?
C13 C14 1.362(3) . ?
C13 H13C 0.9300 . ?
C14 C15 1.419(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.357(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.426(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.393(3) . ?
C18 C19 1.387(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.434(3) . ?
C19 C24 1.442(3) . ?
C20 C21 1.356(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.410(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.364(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.432(3) . ?
C23 H23A 0.9300 . ?
C30 C31 1.525(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.411(2) . ?
C31 C44 1.423(2) . ?
C32 C33 1.436(3) . ?
C32 C37 1.436(2) . ?
C33 C34 1.353(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.421(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.357(3) . ?
C35 H35A 0.9300 . ?
C36 C37 1.430(3) . ?
C36 H36A 0.9300 . ?
C37 C38 1.395(3) . ?
C38 C39 1.390(3) . ?
C38 H38A 0.9300 . ?
C39 C40 1.436(3) . ?
C39 C44 1.443(2) . ?
C40 C41 1.351(3) . ?
C40 H40A 0.9300 . ?
C41 C42 1.413(3) . ?
C41 H41A 0.9300 . ?
C42 C43 1.371(3) . ?
C42 H42A 0.9300 . ?
C43 C44 1.429(3) . ?
C43 H43A 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C101 C102 1.513(2) . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C102 C103 1.413(2) . ?
C103 C104 1.392(2) . ?
C103 H10C 0.9300 . ?
C104 C105 1.512(2) . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?
C105 H10F 0.9600 . ?
C110 C111 1.510(2) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.410(3) . ?
C111 C124 1.409(3) . ?
C112 C113 1.433(3) . ?
C112 C117 1.434(3) . ?
C113 C114 1.357(4) . ?
C113 H11E 0.9300 . ?
C114 C115 1.401(5) . ?
C114 H11D 0.9300 . ?
C115 C116 1.361(5) . ?
C115 H11G 0.9300 . ?
C116 C117 1.430(3) . ?
C116 H11F 0.9300 . ?
C117 C118 1.389(3) . ?
C118 C119 1.386(3) . ?
C118 H11C 0.9300 . ?
C119 C120 1.435(3) . ?
C119 C124 1.437(3) . ?
C120 C121 1.340(4) . ?
C120 H12A 0.9300 . ?
C121 C122 1.404(4) . ?
C121 H12D 0.9300 . ?
C122 C123 1.373(3) . ?
C122 H12C 0.9300 . ?
C123 C124 1.434(3) . ?
C123 H12B 0.9300 . ?
C130 C131 1.520(2) . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
C131 C144 1.407(3) . ?
C131 C132 1.422(2) . ?
C132 C133 1.430(3) . ?
C132 C137 1.439(2) . ?
C133 C134 1.368(3) . ?
C133 H13E 0.9300 . ?
C134 C135 1.415(3) . ?
C134 H13G 0.9300 . ?
C135 C136 1.342(4) . ?
C135 H13H 0.9300 . ?
C136 C137 1.440(3) . ?
C136 H13F 0.9300 . ?
C137 C138 1.382(3) . ?
C138 C139 1.395(3) . ?
C138 H13D 0.9300 . ?
C139 C140 1.429(3) . ?
C139 C144 1.435(3) . ?
C140 C141 1.354(4) . ?
C140 H14B 0.9300 . ?
C141 C142 1.416(4) . ?
C141 H14E 0.9300 . ?
C142 C143 1.360(3) . ?
C142 H14D 0.9300 . ?
C143 C144 1.434(3) . ?
C143 H14C 0.9300 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?
C150 H15D 0.9600 . ?
C151 H15N 0.9600 . ?
C151 H15O 0.9600 . ?
C151 H15P 0.9600 . ?
C152 H15Q 0.9600 . ?
C152 H15R 0.9600 . ?
C152 H15S 0.9600 . ?
C153 H15H 0.9600 . ?
C153 H15I 0.9600 . ?
C153 H15J 0.9600 . ?
C154 H15E 0.9600 . ?
C154 H15F 0.9600 . ?
C154 H15G 0.9600 . ?
C155 H15K 0.9600 . ?
C155 H15L 0.9600 . ?
C155 H15M 0.9600 . ?
C200 C201 1.447(4) . ?
C200 H20D 0.9600 . ?
C200 H20E 0.9600 . ?
C200 H20F 0.9600 . ?
C201 C202 1.354(4) . ?
C201 C206 1.426(4) . ?
C202 C203 1.443(4) . ?
C202 H20B 0.9300 . ?
C203 C204 1.325(4) . ?
C203 H20H 0.9300 . ?
C204 C205 1.441(4) . ?
C204 H20C 0.9300 . ?
C205 C206 1.320(4) . ?
C205 H20I 0.9300 . ?
C206 H20G 0.9300 . ?
C210 C211 1.508(3) . ?
C210 H21F 0.9600 . ?
C210 H21G 0.9600 . ?
C210 H21H 0.9600 . ?
C211 C216 1.386(3) . ?
C211 C212 1.385(3) . ?
C212 C213 1.396(4) . ?
C212 H21C 0.9300 . ?
C213 C214 1.376(4) . ?
C213 H21I 0.9300 . ?
C214 C215 1.398(3) . ?
C214 H21D 0.9300 . ?
C215 C216 1.389(3) . ?
C215 H21E 0.9300 . ?
C216 H21B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N1 142.41(6) . . ?
N3 Zn1 N2 117.30(6) . . ?
N1 Zn1 N2 100.11(6) . . ?
N6 Zn2 N5 144.00(6) . . ?
N6 Zn2 N4 116.33(6) . . ?
N5 Zn2 N4 99.60(6) . . ?
C4 N1 C10 117.34(14) . . ?
C4 N1 Zn1 119.38(11) . . ?
C10 N1 Zn1 123.24(11) . . ?
C2 N2 C30 121.68(14) . . ?
C2 N2 Zn1 120.73(11) . . ?
C30 N2 Zn1 116.95(11) . . ?
Si1 N3 Si2 126.78(9) . . ?
Si1 N3 Zn1 115.49(8) . . ?
Si2 N3 Zn1 117.29(8) . . ?
C102 N4 C130 122.14(14) . . ?
C102 N4 Zn2 121.20(11) . . ?
C130 N4 Zn2 116.06(11) . . ?
C104 N5 C110 115.88(14) . . ?
C104 N5 Zn2 119.49(11) . . ?
C110 N5 Zn2 124.57(11) . . ?
Si3 N6 Si4 126.06(9) . . ?
Si3 N6 Zn2 116.83(8) . . ?
Si4 N6 Zn2 116.63(8) . . ?
N3 Si1 C52 112.78(9) . . ?
N3 Si1 C51 113.56(9) . . ?
C52 Si1 C51 106.71(10) . . ?
N3 Si1 C50 108.91(8) . . ?
C52 Si1 C50 108.12(9) . . ?
C51 Si1 C50 106.44(9) . . ?
N3 Si2 C55 112.88(8) . . ?
N3 Si2 C53 109.19(8) . . ?
C55 Si2 C53 106.98(9) . . ?
N3 Si2 C54 113.79(8) . . ?
C55 Si2 C54 105.80(9) . . ?
C53 Si2 C54 107.86(9) . . ?
N6 Si3 C152 112.41(8) . . ?
N6 Si3 C151 114.34(9) . . ?
C152 Si3 C151 105.82(10) . . ?
N6 Si3 C150 109.07(8) . . ?
C152 Si3 C150 108.67(10) . . ?
C151 Si3 C150 106.21(10) . . ?
N6 Si4 C155 112.17(8) . . ?
N6 Si4 C154 109.00(8) . . ?
C155 Si4 C154 107.58(9) . . ?
N6 Si4 C153 115.22(8) . . ?
C155 Si4 C153 105.45(9) . . ?
C154 Si4 C153 107.04(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 122.73(15) . . ?
N2 C2 C1 121.63(16) . . ?
C3 C2 C1 115.64(16) . . ?
C4 C3 C2 130.95(16) . . ?
C4 C3 H3A 114.5 . . ?
C2 C3 H3A 114.5 . . ?
N1 C4 C3 125.21(16) . . ?
N1 C4 C5 119.39(15) . . ?
C3 C4 C5 115.35(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C10 C11 112.91(14) . . ?
N1 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C24 119.91(16) . . ?
C12 C11 C10 118.24(16) . . ?
C24 C11 C10 121.62(16) . . ?
C11 C12 C13 122.52(16) . . ?
C11 C12 C17 120.16(17) . . ?
C13 C12 C17 117.25(17) . . ?
C14 C13 C12 121.36(19) . . ?
C14 C13 H13C 119.3 . . ?
C12 C13 H13C 119.3 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 121.69(19) . . ?
C18 C17 C12 118.98(18) . . ?
C16 C17 C12 119.25(19) . . ?
C19 C18 C17 121.70(18) . . ?
C19 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C18 C19 C20 120.45(19) . . ?
C18 C19 C24 119.87(17) . . ?
C20 C19 C24 119.61(19) . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 121.7(2) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C11 C24 C23 124.14(17) . . ?
C11 C24 C19 119.24(17) . . ?
C23 C24 C19 116.56(17) . . ?
N2 C30 C31 119.44(14) . . ?
N2 C30 H30A 107.5 . . ?
C31 C30 H30A 107.5 . . ?
N2 C30 H30B 107.5 . . ?
C31 C30 H30B 107.5 . . ?
H30A C30 H30B 107.0 . . ?
C32 C31 C44 119.49(15) . . ?
C32 C31 C30 120.48(15) . . ?
C44 C31 C30 119.91(16) . . ?
C31 C32 C33 122.39(16) . . ?
C31 C32 C37 120.47(16) . . ?
C33 C32 C37 117.14(17) . . ?
C34 C33 C32 121.54(18) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 120.98(19) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C36 C35 C34 119.86(19) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C35 C36 C37 121.07(18) . . ?
C35 C36 H36A 119.5 . . ?
C37 C36 H36A 119.5 . . ?
C38 C37 C36 121.23(17) . . ?
C38 C37 C32 119.37(17) . . ?
C36 C37 C32 119.39(17) . . ?
C39 C38 C37 121.28(16) . . ?
C39 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C38 C39 C40 120.61(17) . . ?
C38 C39 C44 120.13(16) . . ?
C40 C39 C44 119.25(18) . . ?
C41 C40 C39 121.47(18) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C40 C41 C42 119.99(18) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C43 C42 C41 120.6(2) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C42 C43 C44 122.10(18) . . ?
C42 C43 H43A 119.0 . . ?
C44 C43 H43A 119.0 . . ?
C31 C44 C43 124.11(16) . . ?
C31 C44 C39 119.24(17) . . ?
C43 C44 C39 116.64(16) . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C102 C101 H10G 109.5 . . ?
C102 C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C102 C101 H10I 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
N4 C102 C103 122.59(16) . . ?
N4 C102 C101 122.12(16) . . ?
C103 C102 C101 115.29(16) . . ?
C104 C103 C102 130.92(16) . . ?
C104 C103 H10C 114.5 . . ?
C102 C103 H10C 114.5 . . ?
N5 C104 C103 125.20(16) . . ?
N5 C104 C105 119.06(15) . . ?
C103 C104 C105 115.72(15) . . ?
C104 C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C104 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
N5 C110 C111 113.75(14) . . ?
N5 C110 H11A 108.8 . . ?
C111 C110 H11A 108.8 . . ?
N5 C110 H11B 108.8 . . ?
C111 C110 H11B 108.8 . . ?
H11A C110 H11B 107.7 . . ?
C112 C111 C124 119.52(17) . . ?
C112 C111 C110 119.42(17) . . ?
C124 C111 C110 120.84(17) . . ?
C111 C112 C113 122.3(2) . . ?
C111 C112 C117 120.04(18) . . ?
C113 C112 C117 117.6(2) . . ?
C114 C113 C112 120.9(3) . . ?
C114 C113 H11E 119.5 . . ?
C112 C113 H11E 119.5 . . ?
C113 C114 C115 121.4(3) . . ?
C113 C114 H11D 119.3 . . ?
C115 C114 H11D 119.3 . . ?
C116 C115 C114 120.2(2) . . ?
C116 C115 H11G 119.9 . . ?
C114 C115 H11G 119.9 . . ?
C115 C116 C117 120.8(3) . . ?
C115 C116 H11F 119.6 . . ?
C117 C116 H11F 119.6 . . ?
C118 C117 C116 121.4(2) . . ?
C118 C117 C112 119.60(18) . . ?
C116 C117 C112 119.0(2) . . ?
C119 C118 C117 121.00(18) . . ?
C119 C118 H11C 119.5 . . ?
C117 C118 H11C 119.5 . . ?
C118 C119 C120 120.1(2) . . ?
C118 C119 C124 120.16(18) . . ?
C120 C119 C124 119.7(2) . . ?
C121 C120 C119 121.0(2) . . ?
C121 C120 H12A 119.5 . . ?
C119 C120 H12A 119.5 . . ?
C120 C121 C122 120.5(2) . . ?
C120 C121 H12D 119.8 . . ?
C122 C121 H12D 119.8 . . ?
C123 C122 C121 121.0(2) . . ?
C123 C122 H12C 119.5 . . ?
C121 C122 H12C 119.5 . . ?
C122 C123 C124 121.2(2) . . ?
C122 C123 H12B 119.4 . . ?
C124 C123 H12B 119.4 . . ?
C111 C124 C123 123.89(18) . . ?
C111 C124 C119 119.47(17) . . ?
C123 C124 C119 116.61(18) . . ?
N4 C130 C131 118.84(14) . . ?
N4 C130 H13A 107.6 . . ?
C131 C130 H13A 107.6 . . ?
N4 C130 H13B 107.6 . . ?
C131 C130 H13B 107.6 . . ?
H13A C130 H13B 107.0 . . ?
C144 C131 C132 119.79(16) . . ?
C144 C131 C130 119.81(16) . . ?
C132 C131 C130 120.35(16) . . ?
C131 C132 C133 123.99(17) . . ?
C131 C132 C137 118.86(18) . . ?
C133 C132 C137 117.14(17) . . ?
C134 C133 C132 121.6(2) . . ?
C134 C133 H13E 119.2 . . ?
C132 C133 H13E 119.2 . . ?
C133 C134 C135 120.6(2) . . ?
C133 C134 H13G 119.7 . . ?
C135 C134 H13G 119.7 . . ?
C136 C135 C134 120.2(2) . . ?
C136 C135 H13H 119.9 . . ?
C134 C135 H13H 119.9 . . ?
C135 C136 C137 121.5(2) . . ?
C135 C136 H13F 119.3 . . ?
C137 C136 H13F 119.3 . . ?
C138 C137 C132 120.31(18) . . ?
C138 C137 C136 120.77(19) . . ?
C132 C137 C136 118.9(2) . . ?
C137 C138 C139 121.59(18) . . ?
C137 C138 H13D 119.2 . . ?
C139 C138 H13D 119.2 . . ?
C138 C139 C140 121.9(2) . . ?
C138 C139 C144 119.04(19) . . ?
C140 C139 C144 119.1(2) . . ?
C141 C140 C139 121.3(2) . . ?
C141 C140 H14B 119.3 . . ?
C139 C140 H14B 119.3 . . ?
C140 C141 C142 119.9(2) . . ?
C140 C141 H14E 120.0 . . ?
C142 C141 H14E 120.0 . . ?
C143 C142 C141 121.0(2) . . ?
C143 C142 H14D 119.5 . . ?
C141 C142 H14D 119.5 . . ?
C142 C143 C144 121.2(2) . . ?
C142 C143 H14C 119.4 . . ?
C144 C143 H14C 119.4 . . ?
C131 C144 C143 122.17(17) . . ?
C131 C144 C139 120.35(18) . . ?
C143 C144 C139 117.48(18) . . ?
Si3 C150 H15B 109.5 . . ?
Si3 C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
Si3 C150 H15D 109.5 . . ?
H15B C150 H15D 109.5 . . ?
H15C C150 H15D 109.5 . . ?
Si3 C151 H15N 109.5 . . ?
Si3 C151 H15O 109.5 . . ?
H15N C151 H15O 109.5 . . ?
Si3 C151 H15P 109.5 . . ?
H15N C151 H15P 109.5 . . ?
H15O C151 H15P 109.5 . . ?
Si3 C152 H15Q 109.5 . . ?
Si3 C152 H15R 109.5 . . ?
H15Q C152 H15R 109.5 . . ?
Si3 C152 H15S 109.5 . . ?
H15Q C152 H15S 109.5 . . ?
H15R C152 H15S 109.5 . . ?
Si4 C153 H15H 109.5 . . ?
Si4 C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
Si4 C153 H15J 109.5 . . ?
H15H C153 H15J 109.5 . . ?
H15I C153 H15J 109.5 . . ?
Si4 C154 H15E 109.5 . . ?
Si4 C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
Si4 C154 H15G 109.5 . . ?
H15E C154 H15G 109.5 . . ?
H15F C154 H15G 109.5 . . ?
Si4 C155 H15K 109.5 . . ?
Si4 C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
Si4 C155 H15M 109.5 . . ?
H15K C155 H15M 109.5 . . ?
H15L C155 H15M 109.5 . . ?
C201 C200 H20D 109.5 . . ?
C201 C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?
C201 C200 H20F 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
C202 C201 C206 117.6(3) . . ?
C202 C201 C200 121.6(3) . . ?
C206 C201 C200 120.9(3) . . ?
C201 C202 C203 121.0(2) . . ?
C201 C202 H20B 119.5 . . ?
C203 C202 H20B 119.5 . . ?
C204 C203 C202 120.5(3) . . ?
C204 C203 H20H 119.7 . . ?
C202 C203 H20H 119.7 . . ?
C203 C204 C205 118.1(3) . . ?
C203 C204 H20C 120.9 . . ?
C205 C204 H20C 120.9 . . ?
C206 C205 C204 121.6(3) . . ?
C206 C205 H20I 119.2 . . ?
C204 C205 H20I 119.2 . . ?
C205 C206 C201 121.2(3) . . ?
C205 C206 H20G 119.4 . . ?
C201 C206 H20G 119.4 . . ?
C211 C210 H21F 109.5 . . ?
C211 C210 H21G 109.5 . . ?
H21F C210 H21G 109.5 . . ?
C211 C210 H21H 109.5 . . ?
H21F C210 H21H 109.5 . . ?
H21G C210 H21H 109.5 . . ?
C216 C211 C212 118.8(2) . . ?
C216 C211 C210 119.9(2) . . ?
C212 C211 C210 121.3(2) . . ?
C211 C212 C213 120.7(2) . . ?
C211 C212 H21C 119.7 . . ?
C213 C212 H21C 119.7 . . ?
C214 C213 C212 120.5(2) . . ?
C214 C213 H21I 119.7 . . ?
C212 C213 H21I 119.7 . . ?
C213 C214 C215 119.1(2) . . ?
C213 C214 H21D 120.5 . . ?
C215 C214 H21D 120.5 . . ?
C216 C215 C214 120.1(2) . . ?
C216 C215 H21E 119.9 . . ?
C214 C215 H21E 119.9 . . ?
C211 C216 C215 120.8(2) . . ?
C211 C216 H21B 119.6 . . ?
C215 C216 H21B 119.6 . . ?

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
N3 Zn1 N1 C4 168.90(12) . . . . ?
N2 Zn1 N1 C4 -5.41(14) . . . . ?
N3 Zn1 N1 C10 -8.78(18) . . . . ?
N2 Zn1 N1 C10 176.90(13) . . . . ?
N3 Zn1 N2 C2 -178.50(13) . . . . ?
N1 Zn1 N2 C2 -2.41(14) . . . . ?
N3 Zn1 N2 C30 10.54(14) . . . . ?
N1 Zn1 N2 C30 -173.36(12) . . . . ?
N1 Zn1 N3 Si1 -74.45(13) . . . . ?
N2 Zn1 N3 Si1 99.25(9) . . . . ?
N1 Zn1 N3 Si2 112.65(10) . . . . ?
N2 Zn1 N3 Si2 -73.66(10) . . . . ?
N6 Zn2 N4 C102 176.94(13) . . . . ?
N5 Zn2 N4 C102 -0.72(15) . . . . ?
N6 Zn2 N4 C130 -11.79(14) . . . . ?
N5 Zn2 N4 C130 170.55(12) . . . . ?
N6 Zn2 N5 C104 -168.97(12) . . . . ?
N4 Zn2 N5 C104 7.46(14) . . . . ?
N6 Zn2 N5 C110 8.0(2) . . . . ?
N4 Zn2 N5 C110 -175.56(15) . . . . ?
N5 Zn2 N6 Si3 75.97(13) . . . . ?
N4 Zn2 N6 Si3 -100.10(9) . . . . ?
N5 Zn2 N6 Si4 -111.46(11) . . . . ?
N4 Zn2 N6 Si4 72.47(10) . . . . ?
Si2 N3 Si1 C52 60.42(13) . . . . ?
Zn1 N3 Si1 C52 -111.70(10) . . . . ?
Si2 N3 Si1 C51 -61.15(13) . . . . ?
Zn1 N3 Si1 C51 126.74(10) . . . . ?
Si2 N3 Si1 C50 -179.56(10) . . . . ?
Zn1 N3 Si1 C50 8.33(11) . . . . ?
Si1 N3 Si2 C55 59.97(13) . . . . ?
Zn1 N3 Si2 C55 -128.04(10) . . . . ?
Si1 N3 Si2 C53 178.82(10) . . . . ?
Zn1 N3 Si2 C53 -9.19(11) . . . . ?
Si1 N3 Si2 C54 -60.63(13) . . . . ?
Zn1 N3 Si2 C54 111.36(10) . . . . ?
Si4 N6 Si3 C152 -57.60(13) . . . . ?
Zn2 N6 Si3 C152 114.19(10) . . . . ?
Si4 N6 Si3 C151 63.09(13) . . . . ?
Zn2 N6 Si3 C151 -125.13(10) . . . . ?
Si4 N6 Si3 C150 -178.19(10) . . . . ?
Zn2 N6 Si3 C150 -6.41(12) . . . . ?
Si3 N6 Si4 C155 -56.60(13) . . . . ?
Zn2 N6 Si4 C155 131.60(9) . . . . ?
Si3 N6 Si4 C154 -175.63(10) . . . . ?
Zn2 N6 Si4 C154 12.57(11) . . . . ?
Si3 N6 Si4 C153 64.05(13) . . . . ?
Zn2 N6 Si4 C153 -107.75(10) . . . . ?
C30 N2 C2 C3 179.48(16) . . . . ?
Zn1 N2 C2 C3 9.0(2) . . . . ?
C30 N2 C2 C1 -0.9(3) . . . . ?
Zn1 N2 C2 C1 -171.37(13) . . . . ?
N2 C2 C3 C4 -9.2(3) . . . . ?
C1 C2 C3 C4 171.12(18) . . . . ?
C10 N1 C4 C3 -174.87(16) . . . . ?
Zn1 N1 C4 C3 7.3(2) . . . . ?
C10 N1 C4 C5 2.4(2) . . . . ?
Zn1 N1 C4 C5 -175.39(12) . . . . ?
C2 C3 C4 N1 -0.3(3) . . . . ?
C2 C3 C4 C5 -177.74(18) . . . . ?
C4 N1 C10 C11 158.02(15) . . . . ?
Zn1 N1 C10 C11 -24.2(2) . . . . ?
N1 C10 C11 C12 -68.6(2) . . . . ?
N1 C10 C11 C24 116.95(17) . . . . ?
C24 C11 C12 C13 173.66(16) . . . . ?
C10 C11 C12 C13 -0.9(2) . . . . ?
C24 C11 C12 C17 -3.3(2) . . . . ?
C10 C11 C12 C17 -177.87(15) . . . . ?
C11 C12 C13 C14 -176.37(17) . . . . ?
C17 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C17 1.5(3) . . . . ?
C15 C16 C17 C18 175.4(2) . . . . ?
C15 C16 C17 C12 -1.5(3) . . . . ?
C11 C12 C17 C18 0.5(3) . . . . ?
C13 C12 C17 C18 -176.59(16) . . . . ?
C11 C12 C17 C16 177.57(17) . . . . ?
C13 C12 C17 C16 0.4(3) . . . . ?
C16 C17 C18 C19 -174.28(18) . . . . ?
C12 C17 C18 C19 2.7(3) . . . . ?
C17 C18 C19 C20 173.95(18) . . . . ?
C17 C18 C19 C24 -3.0(3) . . . . ?
C18 C19 C20 C21 -176.26(19) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C22 C23 C24 1.9(3) . . . . ?
C12 C11 C24 C23 -174.24(16) . . . . ?
C10 C11 C24 C23 0.1(3) . . . . ?
C12 C11 C24 C19 2.9(2) . . . . ?
C10 C11 C24 C19 177.31(15) . . . . ?
C22 C23 C24 C11 175.37(18) . . . . ?
C22 C23 C24 C19 -1.9(3) . . . . ?
C18 C19 C24 C11 0.2(3) . . . . ?
C20 C19 C24 C11 -176.82(16) . . . . ?
C18 C19 C24 C23 177.58(16) . . . . ?
C20 C19 C24 C23 0.6(2) . . . . ?
C2 N2 C30 C31 53.3(2) . . . . ?
Zn1 N2 C30 C31 -135.84(14) . . . . ?
N2 C30 C31 C32 53.4(2) . . . . ?
N2 C30 C31 C44 -130.62(17) . . . . ?
C44 C31 C32 C33 -177.52(16) . . . . ?
C30 C31 C32 C33 -1.5(3) . . . . ?
C44 C31 C32 C37 1.7(2) . . . . ?
C30 C31 C32 C37 177.75(15) . . . . ?
C31 C32 C33 C34 -179.53(18) . . . . ?
C37 C32 C33 C34 1.2(3) . . . . ?
C32 C33 C34 C35 -0.5(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C35 C36 C37 C38 -178.95(19) . . . . ?
C35 C36 C37 C32 -0.1(3) . . . . ?
C31 C32 C37 C38 -1.3(3) . . . . ?
C33 C32 C37 C38 177.97(17) . . . . ?
C31 C32 C37 C36 179.78(17) . . . . ?
C33 C32 C37 C36 -1.0(2) . . . . ?
C36 C37 C38 C39 179.25(17) . . . . ?
C32 C37 C38 C39 0.4(3) . . . . ?
C37 C38 C39 C40 179.11(17) . . . . ?
C37 C38 C39 C44 0.2(3) . . . . ?
C38 C39 C40 C41 -179.75(19) . . . . ?
C44 C39 C40 C41 -0.8(3) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C32 C31 C44 C43 179.46(17) . . . . ?
C30 C31 C44 C43 3.4(3) . . . . ?
C32 C31 C44 C39 -1.2(2) . . . . ?
C30 C31 C44 C39 -177.24(16) . . . . ?
C42 C43 C44 C31 179.09(19) . . . . ?
C42 C43 C44 C39 -0.3(3) . . . . ?
C38 C39 C44 C31 0.2(3) . . . . ?
C40 C39 C44 C31 -178.71(16) . . . . ?
C38 C39 C44 C43 179.66(17) . . . . ?
C40 C39 C44 C43 0.7(3) . . . . ?
C130 N4 C102 C103 -177.86(16) . . . . ?
Zn2 N4 C102 C103 -7.1(2) . . . . ?
C130 N4 C102 C101 2.3(3) . . . . ?
Zn2 N4 C102 C101 172.99(13) . . . . ?
N4 C102 C103 C104 10.7(3) . . . . ?
C101 C102 C103 C104 -169.41(19) . . . . ?
C110 N5 C104 C103 175.73(17) . . . . ?
Zn2 N5 C104 C103 -7.0(2) . . . . ?
C110 N5 C104 C105 -2.7(2) . . . . ?
Zn2 N5 C104 C105 174.54(12) . . . . ?
C102 C103 C104 N5 -2.5(3) . . . . ?
C102 C103 C104 C105 176.00(18) . . . . ?
C104 N5 C110 C111 -166.81(16) . . . . ?
Zn2 N5 C110 C111 16.1(2) . . . . ?
N5 C110 C111 C112 74.0(2) . . . . ?
N5 C110 C111 C124 -111.39(19) . . . . ?
C124 C111 C112 C113 -172.33(17) . . . . ?
C110 C111 C112 C113 2.4(2) . . . . ?
C124 C111 C112 C117 4.8(2) . . . . ?
C110 C111 C112 C117 179.52(15) . . . . ?
C111 C112 C113 C114 177.68(19) . . . . ?
C117 C112 C113 C114 0.5(3) . . . . ?
C112 C113 C114 C115 1.8(4) . . . . ?
C113 C114 C115 C116 -1.7(4) . . . . ?
C114 C115 C116 C117 -0.7(4) . . . . ?
C115 C116 C117 C118 -174.6(2) . . . . ?
C115 C116 C117 C112 3.0(3) . . . . ?
C111 C112 C117 C118 -2.5(3) . . . . ?
C113 C112 C117 C118 174.80(17) . . . . ?
C111 C112 C117 C116 179.91(17) . . . . ?
C113 C112 C117 C116 -2.8(3) . . . . ?
C116 C117 C118 C119 175.75(18) . . . . ?
C112 C117 C118 C119 -1.8(3) . . . . ?
C117 C118 C119 C120 -175.40(18) . . . . ?
C117 C118 C119 C124 3.7(3) . . . . ?
C118 C119 C120 C121 178.6(2) . . . . ?
C124 C119 C120 C121 -0.4(3) . . . . ?
C119 C120 C121 C122 0.3(3) . . . . ?
C120 C121 C122 C123 0.6(4) . . . . ?
C121 C122 C123 C124 -1.3(3) . . . . ?
C112 C111 C124 C123 174.95(16) . . . . ?
C110 C111 C124 C123 0.3(3) . . . . ?
C112 C111 C124 C119 -3.0(2) . . . . ?
C110 C111 C124 C119 -177.60(15) . . . . ?
C122 C123 C124 C111 -176.84(19) . . . . ?
C122 C123 C124 C119 1.1(3) . . . . ?
C118 C119 C124 C111 -1.3(3) . . . . ?
C120 C119 C124 C111 177.81(16) . . . . ?
C118 C119 C124 C123 -179.31(17) . . . . ?
C120 C119 C124 C123 -0.2(3) . . . . ?
C102 N4 C130 C131 -49.6(2) . . . . ?
Zn2 N4 C130 C131 139.19(13) . . . . ?
N4 C130 C131 C144 -58.2(2) . . . . ?
N4 C130 C131 C132 124.54(18) . . . . ?
C144 C131 C132 C133 -178.76(17) . . . . ?
C130 C131 C132 C133 -1.5(3) . . . . ?
C144 C131 C132 C137 2.9(3) . . . . ?
C130 C131 C132 C137 -179.81(16) . . . . ?
C131 C132 C133 C134 -176.4(2) . . . . ?
C137 C132 C133 C134 1.9(3) . . . . ?
C132 C133 C134 C135 -0.2(4) . . . . ?
C133 C134 C135 C136 -1.3(4) . . . . ?
C134 C135 C136 C137 1.1(4) . . . . ?
C131 C132 C137 C138 -2.1(3) . . . . ?
C133 C132 C137 C138 179.45(18) . . . . ?
C131 C132 C137 C136 176.32(17) . . . . ?
C133 C132 C137 C136 -2.1(3) . . . . ?
C135 C136 C137 C138 179.1(2) . . . . ?
C135 C136 C137 C132 0.7(3) . . . . ?
C132 C137 C138 C139 -0.1(3) . . . . ?
C136 C137 C138 C139 -178.44(19) . . . . ?
C137 C138 C139 C140 -178.24(19) . . . . ?
C137 C138 C139 C144 1.4(3) . . . . ?
C138 C139 C140 C141 -179.4(2) . . . . ?
C144 C139 C140 C141 0.9(3) . . . . ?
C139 C140 C141 C142 -0.7(4) . . . . ?
C140 C141 C142 C143 0.2(4) . . . . ?
C141 C142 C143 C144 0.0(3) . . . . ?
C132 C131 C144 C143 178.17(17) . . . . ?
C130 C131 C144 C143 0.9(3) . . . . ?
C132 C131 C144 C139 -1.6(3) . . . . ?
C130 C131 C144 C139 -178.92(16) . . . . ?
C142 C143 C144 C131 -179.53(19) . . . . ?
C142 C143 C144 C139 0.3(3) . . . . ?
C138 C139 C144 C131 -0.5(3) . . . . ?
C140 C139 C144 C131 179.09(18) . . . . ?
C138 C139 C144 C143 179.66(18) . . . . ?
C140 C139 C144 C143 -0.7(3) . . . . ?
C206 C201 C202 C203 0.4(4) . . . . ?
C200 C201 C202 C203 -178.1(2) . . . . ?
C201 C202 C203 C204 1.1(4) . . . . ?
C202 C203 C204 C205 -1.7(4) . . . . ?
C203 C204 C205 C206 0.9(4) . . . . ?
C204 C205 C206 C201 0.6(4) . . . . ?
C202 C201 C206 C205 -1.2(4) . . . . ?
C200 C201 C206 C205 177.3(3) . . . . ?
C216 C211 C212 C213 0.5(3) . . . . ?
C210 C211 C212 C213 -178.5(2) . . . . ?
C211 C212 C213 C214 -0.1(4) . . . . ?
C212 C213 C214 C215 0.2(4) . . . . ?
C213 C214 C215 C216 -0.7(4) . . . . ?
C212 C211 C216 C215 -1.0(3) . . . . ?
C210 C211 C216 C215 178.0(2) . . . . ?
C214 C215 C216 C211 1.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        72.59
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 972589'


data_todd14

_vrf_PLAT029_todd14              
;
RESPONSE: Due to geometrical constraints of 
the instrument and the use of copper
radiation, we obtain consistently a data completeness lower than 100%
in dependence of the crystal system and the orientation of the mounted crystal,
even with appropriate data collection routines. Typical values for data 
completeness range from 83-99% for triclinic, 85-100% for monoclinic and 85-100%
for all other crystal systems.
;

_vrf_PLAT410_todd14              
;
RESPONSE:
Constrained position of the anthryl-CH2-group. Calculated 
positions most likely deviate from reality in this case.
;

_vrf_PLAT244_todd14              
;
RESPONSE
Unresolved solvent disorder
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H72 N4 O2 Zn2, 2(C H2 Cl2)'
_chemical_formula_sum            'C78 H76 Cl4 N4 O2 Zn2'
_chemical_formula_weight         1373.97
_chemical_compound_source        'Synthesized by the authors. See text'


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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8196(4)
_cell_length_b                   12.4402(5)
_cell_length_c                   12.4806(5)
_cell_angle_alpha                95.0500(10)
_cell_angle_beta                 115.269(2)
_cell_angle_gamma                92.8140(10)
_cell_volume                     1645.42(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      71.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.447932
_exptl_absorpt_correction_T_max  0.611467
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios multi-layers optics'
_diffrn_measurement_device_type  'Bruker SMART 6000 / Nonius FR591'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 5.5
_diffrn_reflns_number            21587
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         72.43
_reflns_number_total             6223
_reflns_number_gt                5998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+2.2062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0118(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6223
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63782(3) 0.99769(2) 0.03879(3) 0.02196(14) Uani 1 1 d . . .
Cl1 Cl 0.93220(19) 0.72347(15) 0.4010(3) 0.1956(15) Uani 1 1 d . . .
Cl2 Cl 0.95289(13) 0.50064(13) 0.33052(13) 0.0964(5) Uani 1 1 d . . .
N1 N 0.74465(19) 0.88889(16) 0.01726(17) 0.0229(4) Uani 1 1 d . . .
N2 N 0.76485(19) 1.11871(16) 0.13038(18) 0.0251(4) Uani 1 1 d . . .
O1 O 0.50799(16) 0.94959(14) 0.08914(15) 0.0277(4) Uani 1 1 d . . .
C1 C 0.9820(3) 1.2060(2) 0.2216(3) 0.0437(7) Uani 1 1 d . . .
H1A H 0.9711 1.2352 0.2900 0.065 Uiso 1 1 calc R . .
H1B H 0.9715 1.2608 0.1694 0.065 Uiso 1 1 calc R . .
H1C H 1.0647 1.1826 0.2470 0.065 Uiso 1 1 calc R . .
C2 C 0.8849(2) 1.1102(2) 0.1557(2) 0.0284(5) Uani 1 1 d . . .
C3 C 0.9304(2) 1.0141(2) 0.1286(2) 0.0295(5) Uani 1 1 d . . .
H3A H 1.0170 1.0192 0.1542 0.035 Uiso 1 1 calc R . .
C4 C 0.8685(2) 0.9117(2) 0.0697(2) 0.0257(5) Uani 1 1 d . . .
C5 C 0.9544(3) 0.8246(2) 0.0710(3) 0.0372(6) Uani 1 1 d . . .
H5A H 0.9365 0.7643 0.1061 0.056 Uiso 1 1 calc R . .
H5B H 1.0404 0.8536 0.1170 0.056 Uiso 1 1 calc R . .
H5C H 0.9407 0.8009 -0.0092 0.056 Uiso 1 1 calc R . .
C10 C 0.6851(2) 0.77683(19) -0.0323(2) 0.0261(5) Uani 1 1 d . . .
H10A H 0.5949 0.7792 -0.0627 0.031 Uiso 1 1 calc R . .
H10B H 0.7106 0.7334 0.0335 0.031 Uiso 1 1 calc R . .
C11 C 0.7101(2) 0.71619(19) -0.1308(2) 0.0249(5) Uani 1 1 d . . .
C12 C 0.7569(2) 0.6128(2) -0.1175(2) 0.0275(5) Uani 1 1 d . . .
C13 C 0.7857(3) 0.5589(2) -0.0132(3) 0.0354(6) Uani 1 1 d . . .
H13A H 0.7748 0.5931 0.0506 0.043 Uiso 1 1 calc R . .
C14 C 0.8289(3) 0.4586(2) -0.0052(3) 0.0432(7) Uani 1 1 d . . .
H14A H 0.8469 0.4259 0.0638 0.052 Uiso 1 1 calc R . .
C15 C 0.8467(3) 0.4036(2) -0.1003(3) 0.0445(7) Uani 1 1 d . . .
H15A H 0.8748 0.3349 -0.0942 0.053 Uiso 1 1 calc R . .
C16 C 0.8227(3) 0.4512(2) -0.1999(3) 0.0387(6) Uani 1 1 d . . .
H16A H 0.8359 0.4150 -0.2614 0.046 Uiso 1 1 calc R . .
C17 C 0.7772(2) 0.5564(2) -0.2131(2) 0.0299(5) Uani 1 1 d . . .
C18 C 0.7505(2) 0.6036(2) -0.3168(2) 0.0310(5) Uani 1 1 d . . .
H18A H 0.7663 0.5678 -0.3769 0.037 Uiso 1 1 calc R . .
C19 C 0.7008(2) 0.7031(2) -0.3333(2) 0.0280(5) Uani 1 1 d . . .
C20 C 0.6713(3) 0.7506(2) -0.4414(2) 0.0349(6) Uani 1 1 d . . .
H20A H 0.6868 0.7147 -0.5017 0.042 Uiso 1 1 calc R . .
C21 C 0.6213(3) 0.8468(2) -0.4576(2) 0.0394(6) Uani 1 1 d . . .
H21A H 0.6034 0.8766 -0.5282 0.047 Uiso 1 1 calc R . .
C22 C 0.5961(3) 0.9023(2) -0.3664(2) 0.0377(6) Uani 1 1 d . . .
H22A H 0.5601 0.9677 -0.3786 0.045 Uiso 1 1 calc R . .
C23 C 0.6240(3) 0.8607(2) -0.2617(2) 0.0313(5) Uani 1 1 d . . .
H23A H 0.6068 0.8983 -0.2035 0.038 Uiso 1 1 calc R . .
C24 C 0.6793(2) 0.76030(19) -0.2390(2) 0.0254(5) Uani 1 1 d . . .
C30 C 0.7219(3) 1.22250(19) 0.1531(2) 0.0269(5) Uani 1 1 d . . .
H30A H 0.6421 1.2277 0.0855 0.032 Uiso 1 1 calc R . .
H30B H 0.7808 1.2786 0.1513 0.032 Uiso 1 1 calc R . .
C31 C 0.7034(2) 1.25303(19) 0.2660(2) 0.0250(5) Uani 1 1 d . . .
C32 C 0.7387(2) 1.1951(2) 0.3665(2) 0.0273(5) Uani 1 1 d . . .
C33 C 0.8008(3) 1.0971(2) 0.3795(2) 0.0348(6) Uani 1 1 d . . .
H33A H 0.8195 1.0681 0.3183 0.042 Uiso 1 1 calc R . .
C34 C 0.8331(3) 1.0455(2) 0.4791(3) 0.0430(7) Uani 1 1 d . . .
H34A H 0.8733 0.9824 0.4844 0.052 Uiso 1 1 calc R . .
C35 C 0.8066(3) 1.0864(3) 0.5748(3) 0.0468(8) Uani 1 1 d . . .
H35A H 0.8294 1.0505 0.6422 0.056 Uiso 1 1 calc R . .
C36 C 0.7480(3) 1.1779(3) 0.5676(3) 0.0432(7) Uani 1 1 d . . .
H36A H 0.7301 1.2038 0.6302 0.052 Uiso 1 1 calc R . .
C37 C 0.7127(3) 1.2361(2) 0.4653(2) 0.0322(6) Uani 1 1 d . . .
C38 C 0.6534(3) 1.3300(2) 0.4610(2) 0.0339(6) Uani 1 1 d . . .
H38A H 0.6359 1.3542 0.5244 0.041 Uiso 1 1 calc R . .
C39 C 0.6192(2) 1.3890(2) 0.3638(2) 0.0288(5) Uani 1 1 d . . .
C40 C 0.5580(3) 1.4859(2) 0.3597(3) 0.0347(6) Uani 1 1 d . . .
H40A H 0.5406 1.5098 0.4233 0.042 Uiso 1 1 calc R . .
C41 C 0.5247(3) 1.5439(2) 0.2657(3) 0.0363(6) Uani 1 1 d . . .
H41A H 0.4851 1.6068 0.2649 0.044 Uiso 1 1 calc R . .
C42 C 0.5508(3) 1.5076(2) 0.1685(3) 0.0359(6) Uani 1 1 d . . .
H42A H 0.5286 1.5477 0.1042 0.043 Uiso 1 1 calc R . .
C43 C 0.6078(3) 1.4152(2) 0.1676(2) 0.0302(5) Uani 1 1 d . . .
H43A H 0.6233 1.3935 0.1023 0.036 Uiso 1 1 calc R . .
C44 C 0.6447(2) 1.35028(19) 0.2648(2) 0.0254(5) Uani 1 1 d . . .
C50 C 0.5221(2) 0.9048(2) 0.1943(2) 0.0264(5) Uani 1 1 d . . .
H50A H 0.5490 0.9639 0.2599 0.032 Uiso 1 1 calc R . .
C51 C 0.6233(3) 0.8265(2) 0.2254(3) 0.0381(6) Uani 1 1 d . . .
H51A H 0.7007 0.8638 0.2349 0.057 Uiso 1 1 calc R . .
H51B H 0.5978 0.7676 0.1624 0.057 Uiso 1 1 calc R . .
H51C H 0.6352 0.7988 0.2985 0.057 Uiso 1 1 calc R . .
C52 C 0.3973(3) 0.8494(2) 0.1780(3) 0.0363(6) Uani 1 1 d . . .
H52A H 0.3357 0.9009 0.1586 0.054 Uiso 1 1 calc R . .
H52B H 0.4074 0.8217 0.2506 0.054 Uiso 1 1 calc R . .
H52C H 0.3701 0.7908 0.1145 0.054 Uiso 1 1 calc R . .
C60 C 0.8730(6) 0.5948(5) 0.3782(6) 0.0984(18) Uani 1 1 d . . .
H60A H 0.7862 0.5889 0.3189 0.118 Uiso 1 1 calc R . .
H60B H 0.8732 0.5755 0.4519 0.118 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.959(2) . ?
Zn1 N1 1.9728(19) . ?
Zn1 O1 1.9737(17) 2_675 ?
Zn1 O1 1.9766(17) . ?
Zn1 Zn1 2.9816(6) 2_675 ?
Cl1 C60 1.665(6) . ?
Cl2 C60 1.756(6) . ?
N1 C4 1.326(3) . ?
N1 C10 1.484(3) . ?
N2 C2 1.327(3) . ?
N2 C30 1.459(3) . ?
O1 C50 1.419(3) . ?
O1 Zn1 1.9738(17) 2_675 ?
C1 C2 1.517(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.408(4) . ?
C3 C4 1.409(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.516(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C10 C11 1.529(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C24 1.409(4) . ?
C11 C12 1.420(3) . ?
C12 C13 1.434(4) . ?
C12 C17 1.445(4) . ?
C13 C14 1.367(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.416(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.349(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.436(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.387(4) . ?
C18 C19 1.389(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.432(4) . ?
C19 C24 1.443(3) . ?
C20 C21 1.353(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.427(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.361(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.432(4) . ?
C23 H23A 0.9300 . ?
C30 C31 1.534(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.418(3) . ?
C31 C44 1.422(3) . ?
C32 C33 1.439(4) . ?
C32 C37 1.451(4) . ?
C33 C34 1.365(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.419(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.351(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.437(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.384(4) . ?
C38 C39 1.392(4) . ?
C38 H38A 0.9300 . ?
C39 C40 1.430(4) . ?
C39 C44 1.441(3) . ?
C40 C41 1.354(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.416(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.362(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.439(4) . ?
C43 H43A 0.9300 . ?
C50 C52 1.520(4) . ?
C50 C51 1.521(4) . ?
C50 H50A 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?

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
N2 Zn1 N1 100.66(8) . . ?
N2 Zn1 O1 110.22(8) . 2_675 ?
N1 Zn1 O1 126.24(8) . 2_675 ?
N2 Zn1 O1 121.21(8) . . ?
N1 Zn1 O1 117.75(8) . . ?
O1 Zn1 O1 81.99(7) 2_675 . ?
N2 Zn1 Zn1 124.91(6) . 2_675 ?
N1 Zn1 Zn1 134.42(6) . 2_675 ?
O1 Zn1 Zn1 41.03(5) 2_675 2_675 ?
O1 Zn1 Zn1 40.96(5) . 2_675 ?
C4 N1 C10 121.9(2) . . ?
C4 N1 Zn1 119.00(16) . . ?
C10 N1 Zn1 117.45(15) . . ?
C2 N2 C30 121.0(2) . . ?
C2 N2 Zn1 120.25(16) . . ?
C30 N2 Zn1 118.10(16) . . ?
C50 O1 Zn1 132.07(15) . 2_675 ?
C50 O1 Zn1 129.41(15) . . ?
Zn1 O1 Zn1 98.01(7) 2_675 . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 123.5(2) . . ?
N2 C2 C1 120.0(2) . . ?
C3 C2 C1 116.4(2) . . ?
C2 C3 C4 131.6(2) . . ?
C2 C3 H3A 114.2 . . ?
C4 C3 H3A 114.2 . . ?
N1 C4 C3 124.4(2) . . ?
N1 C4 C5 120.5(2) . . ?
C3 C4 C5 115.0(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C10 C11 119.4(2) . . ?
N1 C10 H10A 107.5 . . ?
C11 C10 H10A 107.5 . . ?
N1 C10 H10B 107.5 . . ?
C11 C10 H10B 107.5 . . ?
H10A C10 H10B 107.0 . . ?
C24 C11 C12 119.6(2) . . ?
C24 C11 C10 119.6(2) . . ?
C12 C11 C10 120.7(2) . . ?
C11 C12 C13 123.8(2) . . ?
C11 C12 C17 119.5(2) . . ?
C13 C12 C17 116.7(2) . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 C12 119.7(2) . . ?
C16 C17 C12 119.3(3) . . ?
C17 C18 C19 121.8(2) . . ?
C17 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C18 C19 C20 121.6(2) . . ?
C18 C19 C24 119.3(2) . . ?
C20 C19 C24 119.2(2) . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 121.7(2) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C11 C24 C23 122.6(2) . . ?
C11 C24 C19 120.1(2) . . ?
C23 C24 C19 117.2(2) . . ?
N2 C30 C31 122.0(2) . . ?
N2 C30 H30A 106.8 . . ?
C31 C30 H30A 106.8 . . ?
N2 C30 H30B 106.8 . . ?
C31 C30 H30B 106.8 . . ?
H30A C30 H30B 106.7 . . ?
C32 C31 C44 119.4(2) . . ?
C32 C31 C30 126.7(2) . . ?
C44 C31 C30 113.9(2) . . ?
C31 C32 C33 124.7(2) . . ?
C31 C32 C37 119.0(2) . . ?
C33 C32 C37 116.3(2) . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33A 119.1 . . ?
C32 C33 H33A 119.1 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34A 119.4 . . ?
C35 C34 H34A 119.4 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36A 119.2 . . ?
C37 C36 H36A 119.2 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 C32 120.4(2) . . ?
C36 C37 C32 119.4(3) . . ?
C37 C38 C39 121.6(2) . . ?
C37 C38 H38A 119.2 . . ?
C39 C38 H38A 119.2 . . ?
C38 C39 C40 121.4(2) . . ?
C38 C39 C44 119.0(2) . . ?
C40 C39 C44 119.5(2) . . ?
C41 C40 C39 121.8(2) . . ?
C41 C40 H40A 119.1 . . ?
C39 C40 H40A 119.1 . . ?
C40 C41 C42 119.3(2) . . ?
C40 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
C43 C42 C41 121.2(3) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C42 C43 C44 121.9(2) . . ?
C42 C43 H43A 119.1 . . ?
C44 C43 H43A 119.1 . . ?
C31 C44 C43 123.2(2) . . ?
C31 C44 C39 120.5(2) . . ?
C43 C44 C39 116.3(2) . . ?
O1 C50 C52 110.2(2) . . ?
O1 C50 C51 109.6(2) . . ?
C52 C50 C51 111.5(2) . . ?
O1 C50 H50A 108.5 . . ?
C52 C50 H50A 108.5 . . ?
C51 C50 H50A 108.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl1 C60 Cl2 115.1(3) . . ?
Cl1 C60 H60A 108.5 . . ?
Cl2 C60 H60A 108.5 . . ?
Cl1 C60 H60B 108.5 . . ?
Cl2 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?

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
N2 Zn1 N1 C4 4.41(19) . . . . ?
O1 Zn1 N1 C4 129.43(17) 2_675 . . . ?
O1 Zn1 N1 C4 -129.60(17) . . . . ?
Zn1 Zn1 N1 C4 -176.82(14) 2_675 . . . ?
N2 Zn1 N1 C10 170.25(16) . . . . ?
O1 Zn1 N1 C10 -64.73(19) 2_675 . . . ?
O1 Zn1 N1 C10 36.24(19) . . . . ?
Zn1 Zn1 N1 C10 -11.0(2) 2_675 . . . ?
N1 Zn1 N2 C2 2.2(2) . . . . ?
O1 Zn1 N2 C2 -133.11(18) 2_675 . . . ?
O1 Zn1 N2 C2 134.06(18) . . . . ?
Zn1 Zn1 N2 C2 -176.78(16) 2_675 . . . ?
N1 Zn1 N2 C30 172.73(16) . . . . ?
O1 Zn1 N2 C30 37.47(18) 2_675 . . . ?
O1 Zn1 N2 C30 -55.36(19) . . . . ?
Zn1 Zn1 N2 C30 -6.2(2) 2_675 . . . ?
N2 Zn1 O1 C50 -63.7(2) . . . . ?
N1 Zn1 O1 C50 60.6(2) . . . . ?
O1 Zn1 O1 C50 -172.5(2) 2_675 . . . ?
Zn1 Zn1 O1 C50 -172.5(2) 2_675 . . . ?
N2 Zn1 O1 Zn1 108.83(9) . . . 2_675 ?
N1 Zn1 O1 Zn1 -126.90(8) . . . 2_675 ?
O1 Zn1 O1 Zn1 0.0 2_675 . . 2_675 ?
C30 N2 C2 C3 -175.6(2) . . . . ?
Zn1 N2 C2 C3 -5.3(3) . . . . ?
C30 N2 C2 C1 6.8(4) . . . . ?
Zn1 N2 C2 C1 177.1(2) . . . . ?
N2 C2 C3 C4 2.3(5) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C10 N1 C4 C3 -173.5(2) . . . . ?
Zn1 N1 C4 C3 -8.3(3) . . . . ?
C10 N1 C4 C5 5.5(3) . . . . ?
Zn1 N1 C4 C5 170.73(19) . . . . ?
C2 C3 C4 N1 5.8(5) . . . . ?
C2 C3 C4 C5 -173.2(3) . . . . ?
C4 N1 C10 C11 -59.9(3) . . . . ?
Zn1 N1 C10 C11 134.73(19) . . . . ?
N1 C10 C11 C24 -58.6(3) . . . . ?
N1 C10 C11 C12 125.3(2) . . . . ?
C24 C11 C12 C13 -177.2(2) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C24 C11 C12 C17 2.6(4) . . . . ?
C10 C11 C12 C17 178.7(2) . . . . ?
C11 C12 C13 C14 179.1(3) . . . . ?
C17 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C15 C16 C17 C18 -178.7(3) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C11 C12 C17 C18 -0.2(4) . . . . ?
C13 C12 C17 C18 179.6(2) . . . . ?
C11 C12 C17 C16 -179.1(2) . . . . ?
C13 C12 C17 C16 0.7(4) . . . . ?
C16 C17 C18 C19 176.9(2) . . . . ?
C12 C17 C18 C19 -2.0(4) . . . . ?
C17 C18 C19 C20 -178.9(2) . . . . ?
C17 C18 C19 C24 1.7(4) . . . . ?
C18 C19 C20 C21 179.1(3) . . . . ?
C24 C19 C20 C21 -1.4(4) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C12 C11 C24 C23 175.8(2) . . . . ?
C10 C11 C24 C23 -0.3(4) . . . . ?
C12 C11 C24 C19 -3.0(3) . . . . ?
C10 C11 C24 C19 -179.1(2) . . . . ?
C22 C23 C24 C11 179.3(3) . . . . ?
C22 C23 C24 C19 -1.8(4) . . . . ?
C18 C19 C24 C11 0.9(4) . . . . ?
C20 C19 C24 C11 -178.6(2) . . . . ?
C18 C19 C24 C23 -178.0(2) . . . . ?
C20 C19 C24 C23 2.5(3) . . . . ?
C2 N2 C30 C31 -97.7(3) . . . . ?
Zn1 N2 C30 C31 91.8(2) . . . . ?
N2 C30 C31 C32 8.5(4) . . . . ?
N2 C30 C31 C44 -171.7(2) . . . . ?
C44 C31 C32 C33 -178.7(2) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C44 C31 C32 C37 0.7(3) . . . . ?
C30 C31 C32 C37 -179.5(2) . . . . ?
C31 C32 C33 C34 179.5(3) . . . . ?
C37 C32 C33 C34 0.2(4) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C35 C36 C37 C38 -179.6(3) . . . . ?
C35 C36 C37 C32 1.0(5) . . . . ?
C31 C32 C37 C38 0.5(4) . . . . ?
C33 C32 C37 C38 179.9(2) . . . . ?
C31 C32 C37 C36 179.9(2) . . . . ?
C33 C32 C37 C36 -0.7(4) . . . . ?
C36 C37 C38 C39 179.3(3) . . . . ?
C32 C37 C38 C39 -1.3(4) . . . . ?
C37 C38 C39 C40 180.0(3) . . . . ?
C37 C38 C39 C44 0.9(4) . . . . ?
C38 C39 C40 C41 179.9(3) . . . . ?
C44 C39 C40 C41 -1.1(4) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C32 C31 C44 C43 178.9(2) . . . . ?
C30 C31 C44 C43 -1.0(3) . . . . ?
C32 C31 C44 C39 -1.0(4) . . . . ?
C30 C31 C44 C39 179.1(2) . . . . ?
C42 C43 C44 C31 179.5(3) . . . . ?
C42 C43 C44 C39 -0.6(4) . . . . ?
C38 C39 C44 C31 0.3(4) . . . . ?
C40 C39 C44 C31 -178.8(2) . . . . ?
C38 C39 C44 C43 -179.6(2) . . . . ?
C40 C39 C44 C43 1.3(3) . . . . ?
Zn1 O1 C50 C52 27.1(3) 2_675 . . . ?
Zn1 O1 C50 C52 -162.92(17) . . . . ?
Zn1 O1 C50 C51 150.24(19) 2_675 . . . ?
Zn1 O1 C50 C51 -39.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        72.43
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 972590'




data_todd17

_vrf_PLAT410_todd17              
;
RESPONSE:
Constrained position of the anthryl-CH2-group. Calculated 
positions most likely deviate from reality in this case.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H30 N2'
_chemical_formula_sum            'C35 H30 N2'
_chemical_formula_weight         478.61
_chemical_compound_source        'Synthesized by the authors. See text'

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   16.1631(10)
_cell_length_b                   11.1671(7)
_cell_length_c                   13.9253(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2513.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    8680
_cell_measurement_theta_min      4.81
_cell_measurement_theta_max      69.38

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.721020
_exptl_absorpt_correction_T_max  0.992189
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
;


_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios multi-layers optics'
_diffrn_measurement_device_type  'Bruker Proteum X8 / Microstar system'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            49128
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.81
_diffrn_reflns_theta_max         70.52
_reflns_number_total             2371
_reflns_number_gt                1894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0755P)²+0.2632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2371
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.13951(8) 0.12234(11) 0.76415(9) 0.0282(3) Uani 1 1 d . . .
C11 C 0.14011(8) 0.31983(11) 0.84246(10) 0.0310(3) Uani 1 1 d . . .
C12 C 0.11241(9) 0.37083(11) 0.75744(10) 0.0343(3) Uani 1 1 d . . .
H12 H 0.1042 0.4532 0.7550 0.041 Uiso 1 1 calc R . .
C6 C 0.15299(7) 0.19220(11) 0.84699(9) 0.0283(3) Uani 1 1 d . . .
C18 C 0.11025(8) 0.17606(11) 0.67883(9) 0.0294(3) Uani 1 1 d . . .
C13 C 0.09647(8) 0.30293(12) 0.67581(10) 0.0324(3) Uani 1 1 d . . .
C10 C 0.15759(9) 0.39115(13) 0.92514(11) 0.0385(3) Uani 1 1 d . . .
H10 H 0.1490 0.4734 0.9224 0.046 Uiso 1 1 calc R . .
C2 C 0.07640(8) -0.19521(11) 0.76018(9) 0.0282(3) Uani 1 1 d . . .
C7 C 0.18127(9) 0.14456(12) 0.93651(10) 0.0358(3) Uani 1 1 d . . .
H7 H 0.1883 0.0623 0.9427 0.043 Uiso 1 1 calc R . .
C17 C 0.09206(9) 0.10878(13) 0.59385(10) 0.0352(3) Uani 1 1 d . . .
H17 H 0.1009 0.0265 0.5937 0.042 Uiso 1 1 calc R . .
C8 C 0.19817(10) 0.21628(14) 1.01259(10) 0.0438(4) Uani 1 1 d . . .
H8 H 0.2178 0.1825 1.0692 0.053 Uiso 1 1 calc R . .
C1 C 0.0000 -0.25358(14) 0.7500 0.0289(4) Uani 1 2 d S . .
H1 H 0.0000 -0.3369 0.7500 0.035 Uiso 1 2 calc SR . .
C4 C 0.15742(8) -0.01074(11) 0.76394(10) 0.0317(3) Uani 1 1 d . . .
H4A H 0.1916 -0.0309 0.7090 0.038 Uiso 1 1 calc R . .
H4B H 0.1874 -0.0324 0.8217 0.038 Uiso 1 1 calc R . .
C16 C 0.06224(10) 0.16263(15) 0.51348(11) 0.0432(4) Uani 1 1 d . . .
H16 H 0.0502 0.1166 0.4596 0.052 Uiso 1 1 calc R . .
C9 C 0.18635(10) 0.34177(15) 1.00720(11) 0.0445(4) Uani 1 1 d . . .
H9 H 0.1983 0.3899 1.0599 0.053 Uiso 1 1 calc R . .
C14 C 0.06604(9) 0.35557(13) 0.58914(11) 0.0404(3) Uani 1 1 d . . .
H14 H 0.0576 0.4379 0.5865 0.048 Uiso 1 1 calc R . .
C15 C 0.04923(10) 0.28781(15) 0.51090(11) 0.0450(4) Uani 1 1 d . . .
H15 H 0.0291 0.3237 0.4553 0.054 Uiso 1 1 calc R . .
C3 C 0.15394(9) -0.26665(12) 0.77526(11) 0.0353(3) Uani 1 1 d . . .
H3A H 0.1962 -0.2386 0.7323 0.053 Uiso 1 1 calc R . .
H3B H 0.1429 -0.3497 0.7627 0.053 Uiso 1 1 calc R . .
H3C H 0.1723 -0.2574 0.8404 0.053 Uiso 1 1 calc R . .
N1 N 0.07995(7) -0.07691(9) 0.75954(8) 0.0296(3) Uani 1 1 d . . .
H1A H 0.0344 -0.0373 0.7564 0.035 Uiso 0.50 1 calc PR . .


_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
C5 C6 1.4096(18) . ?
C5 C18 1.4124(18) . ?
C5 C4 1.5141(17) . ?
C11 C12 1.3879(19) . ?
C11 C10 1.4282(19) . ?
C11 C6 1.4418(18) . ?
C12 C13 1.3905(19) . ?
C12 H12 0.9300 . ?
C6 C7 1.4304(19) . ?
C18 C17 1.4323(18) . ?
C18 C13 1.4348(18) . ?
C13 C14 1.430(2) . ?
C10 C9 1.351(2) . ?
C10 H10 0.9300 . ?
C2 N1 1.3223(16) . ?
C2 C1 1.4036(15) . ?
C2 C3 1.5005(18) . ?
C7 C8 1.356(2) . ?
C7 H7 0.9300 . ?
C17 C16 1.359(2) . ?
C17 H17 0.9300 . ?
C8 C9 1.416(2) . ?
C8 H8 0.9300 . ?
C1 C2 1.4035(15) 3_556 ?
C1 H1 0.9300 . ?
C4 N1 1.4552(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C16 C15 1.414(2) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C14 C15 1.354(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N1 H1A 0.8600 . ?

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
C6 C5 C18 120.34(11) . . ?
C6 C5 C4 121.01(11) . . ?
C18 C5 C4 118.64(11) . . ?
C12 C11 C10 121.51(12) . . ?
C12 C11 C6 119.31(12) . . ?
C10 C11 C6 119.17(12) . . ?
C11 C12 C13 122.23(12) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C5 C6 C7 123.84(12) . . ?
C5 C6 C11 119.27(12) . . ?
C7 C6 C11 116.87(11) . . ?
C5 C18 C17 122.74(12) . . ?
C5 C18 C13 119.74(11) . . ?
C17 C18 C13 117.51(12) . . ?
C12 C13 C14 121.98(12) . . ?
C12 C13 C18 119.06(12) . . ?
C14 C13 C18 118.96(12) . . ?
C9 C10 C11 121.49(14) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
N1 C2 C1 120.09(11) . . ?
N1 C2 C3 119.73(11) . . ?
C1 C2 C3 120.14(12) . . ?
C8 C7 C6 121.71(13) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C16 C17 C18 121.41(14) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C7 C8 C9 121.06(14) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C2 C1 C2 124.66(15) 3_556 . ?
C2 C1 H1 117.7 3_556 . ?
C2 C1 H1 117.7 . . ?
N1 C4 C5 109.51(10) . . ?
N1 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C17 C16 C15 120.74(14) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C10 C9 C8 119.67(13) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C15 C14 C13 121.23(13) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.15(13) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 N1 C4 122.98(11) . . ?
C2 N1 H1A 118.5 . . ?
C4 N1 H1A 118.5 . . ?

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
C10 C11 C12 C13 178.87(12) . . . . ?
C6 C11 C12 C13 0.0(2) . . . . ?
C18 C5 C6 C7 179.01(12) . . . . ?
C4 C5 C6 C7 -2.12(19) . . . . ?
C18 C5 C6 C11 -2.74(18) . . . . ?
C4 C5 C6 C11 176.13(11) . . . . ?
C12 C11 C6 C5 1.85(18) . . . . ?
C10 C11 C6 C5 -177.04(12) . . . . ?
C12 C11 C6 C7 -179.77(12) . . . . ?
C10 C11 C6 C7 1.33(17) . . . . ?
C6 C5 C18 C17 -177.23(11) . . . . ?
C4 C5 C18 C17 3.88(18) . . . . ?
C6 C5 C18 C13 1.78(18) . . . . ?
C4 C5 C18 C13 -177.11(11) . . . . ?
C11 C12 C13 C14 178.46(13) . . . . ?
C11 C12 C13 C18 -1.0(2) . . . . ?
C5 C18 C13 C12 0.09(18) . . . . ?
C17 C18 C13 C12 179.15(12) . . . . ?
C5 C18 C13 C14 -179.37(12) . . . . ?
C17 C18 C13 C14 -0.31(18) . . . . ?
C12 C11 C10 C9 -178.47(14) . . . . ?
C6 C11 C10 C9 0.4(2) . . . . ?
C5 C6 C7 C8 175.92(13) . . . . ?
C11 C6 C7 C8 -2.4(2) . . . . ?
C5 C18 C17 C16 178.51(13) . . . . ?
C13 C18 C17 C16 -0.52(19) . . . . ?
C6 C7 C8 C9 1.7(2) . . . . ?
N1 C2 C1 C2 -0.77(8) . . . 3_556 ?
C3 C2 C1 C2 177.10(13) . . . 3_556 ?
C6 C5 C4 N1 110.01(13) . . . . ?
C18 C5 C4 N1 -71.11(14) . . . . ?
C18 C17 C16 C15 0.9(2) . . . . ?
C11 C10 C9 C8 -1.2(2) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C12 C13 C14 C15 -178.64(13) . . . . ?
C18 C13 C14 C15 0.8(2) . . . . ?
C13 C14 C15 C16 -0.5(2) . . . . ?
C17 C16 C15 C14 -0.4(2) . . . . ?
C1 C2 N1 C4 -176.20(10) . . . . ?
C3 C2 N1 C4 5.93(18) . . . . ?
C5 C4 N1 C2 -178.71(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        70.52
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 972591'



data_todd19

_vrf_PLAT029_todd19              
;
RESPONSE: Due to geometrical constraints of 
the instrument and the use of copper
radiation, we obtain consistently a data completeness lower than 100%
in dependence of the crystal system and the orientation of the mounted crystal,
even with appropriate data collection routines. Typical values for data 
completeness range from 83-99% for triclinic, 85-100% for monoclinic and 85-100%
for all other crystal systems.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 Cl2 Mg2 N4 O2'
_chemical_formula_sum            'C46 H58 Cl2 Mg2 N4 O2'
_chemical_formula_weight         818.48

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.1499(2)
_cell_length_b                   22.1705(3)
_cell_length_c                   10.8809(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.1030(10)
_cell_angle_gamma                90
_cell_volume                     2198.53(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      3.99
_cell_measurement_theta_max      72.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657026
_exptl_absorpt_correction_T_max  0.823127
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
;


_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios multi-layers optics'
_diffrn_measurement_device_type  'Bruker SMART 6000 / Nonius FR591'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 5.5
_diffrn_reflns_number            28207
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.99
_diffrn_reflns_theta_max         72.95
_reflns_number_total             4271
_reflns_number_gt                3636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0938P)²+1.1462P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0125(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4271
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.04122(8) 0.54491(3) 0.59460(6) 0.0293(3) Uani 1 1 d . . .
Cl2 Cl 0.16545(10) 0.69960(3) 0.93114(7) 0.0624(3) Uani 1 1 d . . .
N1 N -0.0179(2) 0.63229(8) 0.61915(17) 0.0326(4) Uani 1 1 d . . .
N2 N 0.1985(2) 0.54907(9) 0.73925(17) 0.0340(5) Uani 1 1 d . . .
O1 O 0.09405(17) 0.52303(7) 0.42938(14) 0.0317(4) Uani 1 1 d . . .
C1 C 0.3314(4) 0.58889(15) 0.9292(3) 0.0563(8) Uani 1 1 d . . .
H1A H 0.3852 0.5520 0.9238 0.085 Uiso 1 1 calc R . .
H1B H 0.2833 0.5891 1.0041 0.085 Uiso 1 1 calc R . .
H1C H 0.3977 0.6225 0.9292 0.085 Uiso 1 1 calc R . .
C2 C 0.2179(3) 0.59384(11) 0.8199(2) 0.0364(5) Uani 1 1 d . . .
C3 C 0.1353(3) 0.64781(11) 0.8064(2) 0.0389(6) Uani 1 1 d . . .
C4 C 0.0349(3) 0.66862(10) 0.7094(2) 0.0353(5) Uani 1 1 d . . .
C5 C -0.0081(3) 0.73459(11) 0.7089(3) 0.0497(7) Uani 1 1 d . . .
H5A H -0.0546 0.7452 0.6292 0.074 Uiso 1 1 calc R . .
H5B H 0.0780 0.7589 0.7265 0.074 Uiso 1 1 calc R . .
H5C H -0.0750 0.7415 0.7706 0.074 Uiso 1 1 calc R . .
C6 C -0.1159(3) 0.65671(11) 0.5173(2) 0.0401(6) Uani 1 1 d . . .
H6A H -0.1200 0.6281 0.4497 0.048 Uiso 1 1 calc R . .
H6B H -0.0725 0.6935 0.4889 0.048 Uiso 1 1 calc R . .
C7 C -0.2720(3) 0.67069(10) 0.5452(2) 0.0358(5) Uani 1 1 d . . .
C8 C -0.3247(3) 0.66029(11) 0.6585(3) 0.0441(6) Uani 1 1 d . . .
H8 H -0.2631 0.6437 0.7223 0.053 Uiso 1 1 calc R . .
C9 C -0.4696(3) 0.67439(13) 0.6780(3) 0.0542(7) Uani 1 1 d . . .
H9 H -0.5036 0.6676 0.7549 0.065 Uiso 1 1 calc R . .
C10 C -0.5625(3) 0.69828(13) 0.5839(3) 0.0553(8) Uani 1 1 d . . .
H10 H -0.6592 0.7073 0.5968 0.066 Uiso 1 1 calc R . .
C11 C -0.5114(3) 0.70886(13) 0.4703(3) 0.0525(7) Uani 1 1 d . . .
H11 H -0.5736 0.7250 0.4065 0.063 Uiso 1 1 calc R . .
C12 C -0.3673(3) 0.69537(11) 0.4514(3) 0.0431(6) Uani 1 1 d . . .
H12 H -0.3335 0.7029 0.3748 0.052 Uiso 1 1 calc R . .
C13 C 0.3003(3) 0.49814(12) 0.7457(2) 0.0421(6) Uani 1 1 d . . .
H13A H 0.3981 0.5135 0.7693 0.051 Uiso 1 1 calc R . .
H13B H 0.3011 0.4812 0.6635 0.051 Uiso 1 1 calc R . .
C14 C 0.2697(3) 0.44733(11) 0.8337(2) 0.0362(5) Uani 1 1 d . . .
C15 C 0.1689(3) 0.45181(11) 0.9207(2) 0.0416(6) Uani 1 1 d . . .
H15 H 0.1174 0.4876 0.9282 0.050 Uiso 1 1 calc R . .
C16 C 0.1438(3) 0.40328(12) 0.9971(2) 0.0460(6) Uani 1 1 d . . .
H16 H 0.0750 0.4066 1.0546 0.055 Uiso 1 1 calc R . .
C17 C 0.2209(3) 0.35046(11) 0.9875(3) 0.0489(7) Uani 1 1 d . . .
H17 H 0.2041 0.3180 1.0387 0.059 Uiso 1 1 calc R . .
C18 C 0.3226(4) 0.34556(12) 0.9024(3) 0.0525(7) Uani 1 1 d . . .
H18 H 0.3754 0.3100 0.8963 0.063 Uiso 1 1 calc R . .
C19 C 0.3462(3) 0.39381(11) 0.8258(2) 0.0454(6) Uani 1 1 d . . .
H19 H 0.4147 0.3902 0.7680 0.055 Uiso 1 1 calc R . .
C20 C 0.2032(3) 0.54751(9) 0.3571(2) 0.0327(5) Uani 1 1 d . . .
C21 C 0.1592(3) 0.61140(11) 0.3173(3) 0.0465(7) Uani 1 1 d . . .
H21A H 0.0646 0.6106 0.2714 0.070 Uiso 1 1 calc R . .
H21B H 0.2304 0.6274 0.2663 0.070 Uiso 1 1 calc R . .
H21C H 0.1551 0.6364 0.3889 0.070 Uiso 1 1 calc R . .
C22 C 0.2131(3) 0.50805(12) 0.2440(2) 0.0490(7) Uani 1 1 d . . .
H22A H 0.2368 0.4675 0.2695 0.073 Uiso 1 1 calc R . .
H22B H 0.2882 0.5233 0.1961 0.073 Uiso 1 1 calc R . .
H22C H 0.1206 0.5084 0.1949 0.073 Uiso 1 1 calc R . .
C23 C 0.3488(3) 0.54732(13) 0.4340(3) 0.0488(7) Uani 1 1 d . . .
H23A H 0.3411 0.5707 0.5074 0.073 Uiso 1 1 calc R . .
H23B H 0.4226 0.5645 0.3872 0.073 Uiso 1 1 calc R . .
H23C H 0.3753 0.5066 0.4563 0.073 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.9523(16) 3_566 ?
Mg1 O1 1.9636(16) . ?
Mg1 N1 2.0353(19) . ?
Mg1 N2 2.038(2) . ?
Mg1 Mg1 2.9149(14) 3_566 ?
Cl2 C3 1.780(2) . ?
N1 C4 1.327(3) . ?
N1 C6 1.466(3) . ?
N2 C2 1.326(3) . ?
N2 C13 1.462(3) . ?
O1 C20 1.431(2) . ?
O1 Mg1 1.9523(16) 3_566 ?
C1 C2 1.512(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.416(4) . ?
C3 C4 1.414(4) . ?
C4 C5 1.514(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.518(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.383(4) . ?
C7 C12 1.393(4) . ?
C8 C9 1.397(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.520(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.383(3) . ?
C14 C19 1.384(4) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C23 1.509(4) . ?
C20 C22 1.520(3) . ?
C20 C21 1.525(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 83.79(7) 3_566 . ?
O1 Mg1 N1 125.38(8) 3_566 . ?
O1 Mg1 N1 116.45(8) . . ?
O1 Mg1 N2 122.26(8) 3_566 . ?
O1 Mg1 N2 120.25(8) . . ?
N1 Mg1 N2 91.92(8) . . ?
O1 Mg1 Mg1 42.04(5) 3_566 3_566 ?
O1 Mg1 Mg1 41.75(5) . 3_566 ?
N1 Mg1 Mg1 133.46(7) . 3_566 ?
N2 Mg1 Mg1 134.17(7) . 3_566 ?
C4 N1 C6 119.53(19) . . ?
C4 N1 Mg1 126.24(17) . . ?
C6 N1 Mg1 113.85(14) . . ?
C2 N2 C13 119.9(2) . . ?
C2 N2 Mg1 126.05(17) . . ?
C13 N2 Mg1 113.93(16) . . ?
C20 O1 Mg1 133.16(13) . 3_566 ?
C20 O1 Mg1 130.52(14) . . ?
Mg1 O1 Mg1 96.21(7) 3_566 . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 121.7(2) . . ?
N2 C2 C1 120.6(2) . . ?
C3 C2 C1 117.8(2) . . ?
C4 C3 C2 131.2(2) . . ?
C4 C3 Cl2 113.91(18) . . ?
C2 C3 Cl2 114.87(19) . . ?
N1 C4 C3 121.6(2) . . ?
N1 C4 C5 120.4(2) . . ?
C3 C4 C5 118.0(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 116.6(2) . . ?
N1 C6 H6A 108.1 . . ?
C7 C6 H6A 108.1 . . ?
N1 C6 H6B 108.1 . . ?
C7 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C12 118.3(2) . . ?
C8 C7 C6 123.6(2) . . ?
C12 C7 C6 118.2(2) . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
N2 C13 C14 116.7(2) . . ?
N2 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
N2 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C19 118.4(2) . . ?
C15 C14 C13 123.3(2) . . ?
C19 C14 C13 118.2(2) . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.2(2) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
O1 C20 C23 108.61(19) . . ?
O1 C20 C22 108.76(19) . . ?
C23 C20 C22 109.5(2) . . ?
O1 C20 C21 109.23(19) . . ?
C23 C20 C21 111.0(2) . . ?
C22 C20 C21 109.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O1 Mg1 N1 C4 128.52(17) 3_566 . . . ?
O1 Mg1 N1 C4 -129.65(17) . . . . ?
N2 Mg1 N1 C4 -4.23(19) . . . . ?
Mg1 Mg1 N1 C4 -177.06(15) 3_566 . . . ?
O1 Mg1 N1 C6 -58.65(18) 3_566 . . . ?
O1 Mg1 N1 C6 43.18(18) . . . . ?
N2 Mg1 N1 C6 168.60(16) . . . . ?
Mg1 Mg1 N1 C6 -4.2(2) 3_566 . . . ?
O1 Mg1 N2 C2 -125.58(17) 3_566 . . . ?
O1 Mg1 N2 C2 131.71(17) . . . . ?
N1 Mg1 N2 C2 9.34(19) . . . . ?
Mg1 Mg1 N2 C2 -177.91(15) 3_566 . . . ?
O1 Mg1 N2 C13 57.78(17) 3_566 . . . ?
O1 Mg1 N2 C13 -44.93(17) . . . . ?
N1 Mg1 N2 C13 -167.30(15) . . . . ?
Mg1 Mg1 N2 C13 5.45(19) 3_566 . . . ?
O1 Mg1 O1 C20 -176.5(2) 3_566 . . . ?
N1 Mg1 O1 C20 56.9(2) . . . . ?
N2 Mg1 O1 C20 -52.5(2) . . . . ?
Mg1 Mg1 O1 C20 -176.5(2) 3_566 . . . ?
O1 Mg1 O1 Mg1 0.0 3_566 . . 3_566 ?
N1 Mg1 O1 Mg1 -126.61(9) . . . 3_566 ?
N2 Mg1 O1 Mg1 123.92(9) . . . 3_566 ?
C13 N2 C2 C3 170.8(2) . . . . ?
Mg1 N2 C2 C3 -5.7(3) . . . . ?
C13 N2 C2 C1 -8.6(3) . . . . ?
Mg1 N2 C2 C1 174.98(17) . . . . ?
N2 C2 C3 C4 -7.2(4) . . . . ?
C1 C2 C3 C4 172.2(2) . . . . ?
N2 C2 C3 Cl2 174.56(17) . . . . ?
C1 C2 C3 Cl2 -6.1(3) . . . . ?
C6 N1 C4 C3 -176.9(2) . . . . ?
Mg1 N1 C4 C3 -4.4(3) . . . . ?
C6 N1 C4 C5 1.3(3) . . . . ?
Mg1 N1 C4 C5 173.76(17) . . . . ?
C2 C3 C4 N1 12.7(4) . . . . ?
Cl2 C3 C4 N1 -169.02(17) . . . . ?
C2 C3 C4 C5 -165.6(2) . . . . ?
Cl2 C3 C4 C5 12.7(3) . . . . ?
C4 N1 C6 C7 -74.7(3) . . . . ?
Mg1 N1 C6 C7 111.94(19) . . . . ?
N1 C6 C7 C8 -1.5(3) . . . . ?
N1 C6 C7 C12 178.4(2) . . . . ?
C12 C7 C8 C9 -0.2(4) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
C6 C7 C12 C11 179.6(2) . . . . ?
C2 N2 C13 C14 85.2(3) . . . . ?
Mg1 N2 C13 C14 -98.0(2) . . . . ?
N2 C13 C14 C15 -11.5(4) . . . . ?
N2 C13 C14 C19 168.2(2) . . . . ?
C19 C14 C15 C16 -0.9(4) . . . . ?
C13 C14 C15 C16 178.8(3) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C15 C14 C19 C18 0.3(4) . . . . ?
C13 C14 C19 C18 -179.4(3) . . . . ?
C17 C18 C19 C14 0.4(5) . . . . ?
Mg1 O1 C20 C23 -122.5(2) 3_566 . . . ?
Mg1 O1 C20 C23 52.7(2) . . . . ?
Mg1 O1 C20 C22 -3.4(3) 3_566 . . . ?
Mg1 O1 C20 C22 171.78(17) . . . . ?
Mg1 O1 C20 C21 116.3(2) 3_566 . . . ?
Mg1 O1 C20 C21 -68.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        72.95
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 972592'




data_todd22

_vrf_PLAT029_todd22              
;
RESPONSE: Due to geometrical constraints of 
the instrument and the use of copper
radiation, we obtain consistently a data completeness lower than 100%
in dependence of the crystal system and the orientation of the mounted crystal,
even with appropriate data collection routines. Typical values for data 
completeness range from 83-99% for triclinic, 85-100% for monoclinic and 85-100%
for all other crystal systems.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 Cl2 Mg N4'
_chemical_formula_sum            'C38 H40 Cl2 Mg N4'
_chemical_formula_weight         647.95
_chemical_compound_source        'Synthesized by the authors. See text'

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'
Mg Mg 0.1719 0.1771 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.5416(5)
_cell_length_b                   11.1177(4)
_cell_length_c                   20.7327(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.640(2)
_cell_angle_gamma                90
_cell_volume                     3335.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9135
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      72.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.611821
_exptl_absorpt_correction_T_max  0.758691
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
;


_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios multi-layers optics'
_diffrn_measurement_device_type  'Bruker SMART 6000 / Nonius FR591'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 5.5
_diffrn_reflns_number            40209
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         72.83
_reflns_number_total             6473
_reflns_number_gt                5670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0807P)²+0.0892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6473
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.83556(3) 0.04722(4) 0.36694(2) 0.02293(12) Uani 1 1 d . . .
Cl1 Cl 0.74661(3) -0.20010(3) 0.165973(16) 0.03778(11) Uani 1 1 d . . .
Cl2 Cl 0.88628(3) 0.46886(3) 0.43574(2) 0.04302(12) Uani 1 1 d . . .
N1 N 0.78681(8) 0.08988(10) 0.27502(5) 0.0255(2) Uani 1 1 d . . .
N2 N 0.78857(7) -0.12321(10) 0.35342(5) 0.0241(2) Uani 1 1 d . . .
N3 N 0.76749(8) 0.14983(10) 0.42839(5) 0.0263(2) Uani 1 1 d . . .
N4 N 0.95615(7) 0.13386(10) 0.39725(5) 0.0267(2) Uani 1 1 d . . .
C1 C 0.73523(12) 0.06244(15) 0.15885(7) 0.0385(4) Uani 1 1 d . . .
H1A H 0.7094 0.1415 0.1619 0.058 Uiso 1 1 calc R . .
H1B H 0.6897 0.0097 0.1374 0.058 Uiso 1 1 calc R . .
H1C H 0.7880 0.0662 0.1345 0.058 Uiso 1 1 calc R . .
C2 C 0.76457(9) 0.01509(13) 0.22638(6) 0.0268(3) Uani 1 1 d . . .
C3 C 0.76695(9) -0.11118(12) 0.23693(6) 0.0270(3) Uani 1 1 d . . .
C4 C 0.77530(8) -0.17711(12) 0.29577(6) 0.0245(3) Uani 1 1 d . . .
C5 C 0.76591(10) -0.31262(12) 0.29154(7) 0.0315(3) Uani 1 1 d . . .
H5A H 0.7833 -0.3473 0.3334 0.047 Uiso 1 1 calc R . .
H5B H 0.8055 -0.3431 0.2609 0.047 Uiso 1 1 calc R . .
H5C H 0.7030 -0.3333 0.2776 0.047 Uiso 1 1 calc R . .
C6 C 0.78035(9) -0.19446(12) 0.41230(7) 0.0273(3) Uani 1 1 d . . .
H6A H 0.8009 -0.1452 0.4496 0.033 Uiso 1 1 calc R . .
H6B H 0.8221 -0.2625 0.4121 0.033 Uiso 1 1 calc R . .
C7 C 0.68431(10) -0.24177(12) 0.42116(7) 0.0279(3) Uani 1 1 d . . .
C8 C 0.60618(10) -0.20983(13) 0.38097(7) 0.0310(3) Uani 1 1 d . . .
H8 H 0.6119 -0.1599 0.3456 0.037 Uiso 1 1 calc R . .
C9 C 0.51929(10) -0.25174(15) 0.39296(9) 0.0391(4) Uani 1 1 d . . .
H9 H 0.4674 -0.2298 0.3656 0.047 Uiso 1 1 calc R . .
C10 C 0.51000(12) -0.32582(16) 0.44538(9) 0.0461(4) Uani 1 1 d . . .
H10 H 0.4519 -0.3535 0.4536 0.055 Uiso 1 1 calc R . .
C11 C 0.58760(13) -0.35885(16) 0.48575(9) 0.0475(4) Uani 1 1 d . . .
H11 H 0.5815 -0.4093 0.5209 0.057 Uiso 1 1 calc R . .
C12 C 0.67415(11) -0.31705(13) 0.47397(8) 0.0369(3) Uani 1 1 d . . .
H12 H 0.7258 -0.3392 0.5014 0.044 Uiso 1 1 calc R . .
C13 C 0.77564(9) 0.22018(12) 0.26644(7) 0.0283(3) Uani 1 1 d . . .
H13A H 0.7855 0.2406 0.2222 0.034 Uiso 1 1 calc R . .
H13B H 0.8229 0.2607 0.2948 0.034 Uiso 1 1 calc R . .
C14 C 0.68159(9) 0.26719(12) 0.28053(6) 0.0275(3) Uani 1 1 d . . .
C15 C 0.67409(11) 0.38616(13) 0.30003(8) 0.0363(3) Uani 1 1 d . . .
H15 H 0.7267 0.4342 0.3046 0.044 Uiso 1 1 calc R . .
C16 C 0.59008(13) 0.43474(16) 0.31281(9) 0.0460(4) Uani 1 1 d . . .
H16 H 0.5865 0.5146 0.3257 0.055 Uiso 1 1 calc R . .
C17 C 0.51129(12) 0.36354(17) 0.30626(8) 0.0455(4) Uani 1 1 d . . .
H17 H 0.4545 0.3955 0.3146 0.055 Uiso 1 1 calc R . .
C18 C 0.51762(11) 0.24509(16) 0.28737(9) 0.0429(4) Uani 1 1 d . . .
H18 H 0.4649 0.1973 0.2829 0.051 Uiso 1 1 calc R . .
C19 C 0.60247(10) 0.19626(14) 0.27485(7) 0.0340(3) Uani 1 1 d . . .
H19 H 0.6061 0.1160 0.2627 0.041 Uiso 1 1 calc R . .
C21 C 1.04862(11) 0.31755(15) 0.42029(9) 0.0410(4) Uani 1 1 d . . .
H21A H 1.0972 0.2661 0.4389 0.061 Uiso 1 1 calc R . .
H21B H 1.0438 0.3866 0.4475 0.061 Uiso 1 1 calc R . .
H21C H 1.0622 0.3431 0.3780 0.061 Uiso 1 1 calc R . .
C22 C 0.95772(10) 0.24911(12) 0.41461(7) 0.0278(3) Uani 1 1 d . . .
C23 C 0.87677(10) 0.31007(12) 0.42908(7) 0.0291(3) Uani 1 1 d . . .
C24 C 0.78941(10) 0.26269(12) 0.44185(6) 0.0279(3) Uani 1 1 d . . .
C25 C 0.72305(11) 0.34644(14) 0.47203(8) 0.0377(3) Uani 1 1 d . . .
H25A H 0.6945 0.3994 0.4394 0.057 Uiso 1 1 calc R . .
H25B H 0.7564 0.3930 0.5056 0.057 Uiso 1 1 calc R . .
H25C H 0.6763 0.2999 0.4901 0.057 Uiso 1 1 calc R . .
C26 C 0.67796(9) 0.10170(13) 0.44336(7) 0.0288(3) Uani 1 1 d . . .
H26A H 0.6610 0.0360 0.4137 0.035 Uiso 1 1 calc R . .
H26B H 0.6317 0.1642 0.4352 0.035 Uiso 1 1 calc R . .
C27 C 0.67449(9) 0.05647(12) 0.51209(7) 0.0261(3) Uani 1 1 d . . .
C28 C 0.73302(10) 0.09921(13) 0.56410(7) 0.0308(3) Uani 1 1 d . . .
H28 H 0.7789 0.1545 0.5570 0.037 Uiso 1 1 calc R . .
C29 C 0.72330(11) 0.05976(13) 0.62665(7) 0.0351(3) Uani 1 1 d . . .
H29 H 0.7632 0.0883 0.6610 0.042 Uiso 1 1 calc R . .
C30 C 0.65509(11) -0.02130(14) 0.63823(7) 0.0349(3) Uani 1 1 d . . .
H30 H 0.6472 -0.0449 0.6804 0.042 Uiso 1 1 calc R . .
C31 C 0.59847(11) -0.06727(14) 0.58639(7) 0.0347(3) Uani 1 1 d . . .
H31 H 0.5534 -0.1237 0.5936 0.042 Uiso 1 1 calc R . .
C32 C 0.60866(10) -0.02946(12) 0.52383(7) 0.0299(3) Uani 1 1 d . . .
H32 H 0.5711 -0.0619 0.4893 0.036 Uiso 1 1 calc R . .
C33 C 1.04500(10) 0.07424(13) 0.38947(8) 0.0358(3) Uani 1 1 d . . .
H33A H 1.0845 0.0784 0.4299 0.043 Uiso 1 1 calc R . .
H33B H 1.0759 0.1157 0.3565 0.043 Uiso 1 1 calc R . .
C34 C 1.02970(9) -0.05536(13) 0.37018(7) 0.0290(3) Uani 1 1 d . . .
C35 C 1.03082(10) -0.14501(13) 0.41719(7) 0.0319(3) Uani 1 1 d . . .
H35 H 1.0387 -0.1240 0.4608 0.038 Uiso 1 1 calc R . .
C36 C 1.02039(10) -0.26483(14) 0.40004(8) 0.0372(3) Uani 1 1 d . . .
H36 H 1.0221 -0.3236 0.4320 0.045 Uiso 1 1 calc R . .
C37 C 1.00742(11) -0.29736(15) 0.33552(9) 0.0404(4) Uani 1 1 d . . .
H37 H 1.0006 -0.3779 0.3240 0.048 Uiso 1 1 calc R . .
C38 C 1.00457(11) -0.20913(16) 0.28796(8) 0.0409(4) Uani 1 1 d . . .
H38 H 0.9949 -0.2305 0.2445 0.049 Uiso 1 1 calc R . .
C39 C 1.01610(10) -0.08931(15) 0.30525(7) 0.0358(3) Uani 1 1 d . . .
H39 H 1.0147 -0.0308 0.2731 0.043 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0231(12) . ?
Mg1 N2 2.0244(12) . ?
Mg1 N3 2.0377(12) . ?
Mg1 N4 2.0448(12) . ?
Cl1 C3 1.7729(13) . ?
Cl2 C23 1.7751(13) . ?
N1 C2 1.3225(17) . ?
N1 C13 1.4667(16) . ?
N2 C4 1.3340(16) . ?
N2 C6 1.4699(16) . ?
N3 C24 1.3177(18) . ?
N3 C26 1.4686(16) . ?
N4 C22 1.3305(18) . ?
N4 C33 1.4750(17) . ?
C1 C2 1.5171(19) . ?
C2 C3 1.4207(19) . ?
C3 C4 1.4182(19) . ?
C4 C5 1.5145(18) . ?
C6 C7 1.5203(18) . ?
C7 C8 1.387(2) . ?
C7 C12 1.397(2) . ?
C8 C9 1.392(2) . ?
C9 C10 1.381(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.386(2) . ?
C13 C14 1.5191(18) . ?
C14 C19 1.3902(19) . ?
C14 C15 1.391(2) . ?
C15 C16 1.385(2) . ?
C16 C17 1.388(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.395(2) . ?
C21 C22 1.5197(19) . ?
C22 C23 1.416(2) . ?
C23 C24 1.424(2) . ?
C24 C25 1.5193(19) . ?
C26 C27 1.5166(18) . ?
C27 C28 1.3901(19) . ?
C27 C32 1.3907(19) . ?
C28 C29 1.389(2) . ?
C29 C30 1.379(2) . ?
C30 C31 1.386(2) . ?
C31 C32 1.385(2) . ?
C33 C34 1.5061(19) . ?
C34 C35 1.393(2) . ?
C34 C39 1.393(2) . ?
C35 C36 1.383(2) . ?
C36 C37 1.381(2) . ?
C37 C38 1.389(2) . ?
C38 C39 1.385(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 90.39(5) . . ?
N1 Mg1 N3 108.12(5) . . ?
N2 Mg1 N3 115.62(5) . . ?
N1 Mg1 N4 112.93(5) . . ?
N2 Mg1 N4 138.68(5) . . ?
N3 Mg1 N4 89.93(5) . . ?
C2 N1 C13 120.84(12) . . ?
C2 N1 Mg1 127.42(9) . . ?
C13 N1 Mg1 111.73(9) . . ?
C4 N2 C6 119.05(11) . . ?
C4 N2 Mg1 124.17(9) . . ?
C6 N2 Mg1 116.32(8) . . ?
C24 N3 C26 120.20(11) . . ?
C24 N3 Mg1 122.91(9) . . ?
C26 N3 Mg1 115.05(8) . . ?
C22 N4 C33 118.06(11) . . ?
C22 N4 Mg1 121.88(9) . . ?
C33 N4 Mg1 119.25(9) . . ?
N1 C2 C3 120.23(12) . . ?
N1 C2 C1 120.73(13) . . ?
C3 C2 C1 119.04(12) . . ?
C4 C3 C2 129.93(12) . . ?
C4 C3 Cl1 114.76(10) . . ?
C2 C3 Cl1 115.07(10) . . ?
N2 C4 C3 122.08(12) . . ?
N2 C4 C5 120.20(12) . . ?
C3 C4 C5 117.69(12) . . ?
N2 C6 C7 115.94(11) . . ?
C8 C7 C12 118.72(13) . . ?
C8 C7 C6 123.13(12) . . ?
C12 C7 C6 118.10(13) . . ?
C7 C8 C9 120.74(14) . . ?
C10 C9 C8 120.06(16) . . ?
C9 C10 C11 119.76(15) . . ?
C12 C11 C10 120.27(16) . . ?
C11 C12 C7 120.45(16) . . ?
N1 C13 C14 114.05(11) . . ?
C19 C14 C15 118.44(14) . . ?
C19 C14 C13 122.81(13) . . ?
C15 C14 C13 118.75(12) . . ?
C16 C15 C14 121.50(15) . . ?
C15 C16 C17 119.60(16) . . ?
C18 C17 C16 119.65(15) . . ?
C17 C18 C19 120.60(15) . . ?
C14 C19 C18 120.20(15) . . ?
N4 C22 C23 121.73(12) . . ?
N4 C22 C21 119.66(13) . . ?
C23 C22 C21 118.61(12) . . ?
C22 C23 C24 129.63(12) . . ?
C22 C23 Cl2 115.63(10) . . ?
C24 C23 Cl2 114.68(10) . . ?
N3 C24 C23 120.97(12) . . ?
N3 C24 C25 121.37(13) . . ?
C23 C24 C25 117.66(13) . . ?
N3 C26 C27 115.56(11) . . ?
C28 C27 C32 118.59(13) . . ?
C28 C27 C26 122.75(12) . . ?
C32 C27 C26 118.64(12) . . ?
C29 C28 C27 120.36(13) . . ?
C30 C29 C28 120.66(14) . . ?
C29 C30 C31 119.26(14) . . ?
C32 C31 C30 120.28(14) . . ?
C31 C32 C27 120.75(13) . . ?
N4 C33 C34 110.54(11) . . ?
C35 C34 C39 118.23(14) . . ?
C35 C34 C33 120.50(14) . . ?
C39 C34 C33 121.26(14) . . ?
C36 C35 C34 121.04(14) . . ?
C37 C36 C35 120.17(15) . . ?
C36 C37 C38 119.64(15) . . ?
C39 C38 C37 120.08(15) . . ?
C38 C39 C34 120.83(15) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        72.83
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 972593'



data_TODD39

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H51 Mg N3 Si2'
_chemical_formula_sum            'C15.50 H25.50 Mg0.50 N1.50 Si'
_chemical_formula_weight         273.12
_chemical_compound_source        'Synthesized by the authors. See text'

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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.4882(2)
_cell_length_b                   18.0767(2)
_cell_length_c                   10.3297(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3265.52(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9747
_cell_measurement_theta_min      4.89
_cell_measurement_theta_max      71.73

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.334
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2012)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker smart diffractometer equiped with an APEX II CCD Detector,
a Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
5.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space


;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\muS Microsource '
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            45504
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.893
_diffrn_reflns_theta_max         71.802
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3233
_reflns_number_gt                3122
_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       'APEX2  (Bruker AXS, 0)'
_computing_cell_refinement       'SAINT V8.30C(Bruker AXS, )'
_computing_data_reduction        'SAINT V8.30C(Bruker AXS, )'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'

_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)+(0.0595P)²+1.2831P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3233
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 -0.01059(3) 0.7500 0.29984(5) 0.01559(14) Uani 1 2 d S T P . .
N1 N -0.04445(6) 0.83322(5) 0.41962(9) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.00112(8) 0.7500 0.10967(13) 0.0172(3) Uani 1 2 d S T P . .
Si1 Si -0.08128(3) 0.7500 0.02185(4) 0.01738(13) Uani 1 2 d S T P . .
Si2 Si 0.09279(3) 0.7500 0.05400(4) 0.01796(13) Uani 1 2 d S T P . .
C1 C -0.14914(8) 0.88369(7) 0.55488(12) 0.0234(3) Uani 1 1 d . . . . .
H1A H -0.1196 0.9010 0.6271 0.035 Uiso 1 1 calc R U . . .
H1B H -0.1980 0.8666 0.5849 0.035 Uiso 1 1 calc R U . . .
H1C H -0.1564 0.9234 0.4944 0.035 Uiso 1 1 calc R U . . .
C2 C -0.10729(7) 0.82063(6) 0.48904(11) 0.0169(2) Uani 1 1 d . . . . .
C3 C -0.13880(10) 0.7500 0.51116(16) 0.0185(3) Uani 1 2 d S T P . .
H3 H -0.1879 0.7500 0.5457 0.022 Uiso 1 2 calc R U P . .
C16 C -0.01529(7) 0.91013(6) 0.42155(13) 0.0214(3) Uani 1 1 d . . . . .
H16A H -0.0208 0.9297 0.5084 0.026 Uiso 1 1 calc R U . . .
H16B H -0.0466 0.9401 0.3644 0.026 Uiso 1 1 calc R U . . .
C17 C 0.06717(7) 0.91747(6) 0.38092(11) 0.0179(2) Uani 1 1 d . . . . .
C18 C 0.12547(7) 0.89822(6) 0.46869(11) 0.0195(3) Uani 1 1 d . . . . .
C19 C 0.20129(7) 0.91279(7) 0.43739(12) 0.0214(3) Uani 1 1 d . . . . .
H19 H 0.2395 0.8998 0.4957 0.026 Uiso 1 1 calc R U . . .
C20 C 0.22149(7) 0.94633(6) 0.32087(12) 0.0217(3) Uani 1 1 d . . . . .
C21 C 0.16367(7) 0.96311(6) 0.23382(11) 0.0208(3) Uani 1 1 d . . . . .
H21 H 0.1764 0.9842 0.1546 0.025 Uiso 1 1 calc R U . . .
C22 C 0.08697(7) 0.94933(6) 0.26149(12) 0.0190(3) Uani 1 1 d . . . . .
C23 C 0.02665(8) 0.97056(7) 0.16369(13) 0.0277(3) Uani 1 1 d . . . . .
H23A H -0.0041 1.0099 0.1980 0.041 Uiso 1 1 calc R U . . .
H23B H -0.0052 0.9285 0.1457 0.041 Uiso 1 1 calc R U . . .
H23C H 0.0509 0.9867 0.0852 0.041 Uiso 1 1 calc R U . . .
C24 C 0.10674(9) 0.86455(8) 0.59859(12) 0.0287(3) Uani 1 1 d . . . . .
H24A H 0.1530 0.8482 0.6396 0.043 Uiso 1 1 calc R U . . .
H24B H 0.0731 0.8232 0.5867 0.043 Uiso 1 1 calc R U . . .
H24C H 0.0822 0.9009 0.6522 0.043 Uiso 1 1 calc R U . . .
C25 C 0.30369(8) 0.96511(8) 0.29170(15) 0.0332(3) Uani 1 1 d . . . . .
H25A H 0.3254 0.9913 0.3637 0.050 Uiso 1 1 calc R U . . .
H25B H 0.3060 0.9956 0.2157 0.050 Uiso 1 1 calc R U . . .
H25C H 0.3320 0.9204 0.2771 0.050 Uiso 1 1 calc R U . . .
C30 C -0.16348(11) 0.7500 0.13786(18) 0.0245(4) Uani 1 2 d S T P . .
H30A H -0.2103 0.7425 0.0912 0.037 Uiso 0.5 1 calc R U P . .
H30B H -0.1655 0.7966 0.1822 0.037 Uiso 0.5 1 calc R U P . .
H30C H -0.1568 0.7109 0.1997 0.037 Uiso 0.5 1 calc R U P . .
C32 C -0.09346(8) 0.66754(8) -0.08710(15) 0.0322(3) Uani 1 1 d . . . . .
H32A H -0.0541 0.6677 -0.1519 0.048 Uiso 1 1 calc R U . . .
H32B H -0.1426 0.6697 -0.1282 0.048 Uiso 1 1 calc R U . . .
H32C H -0.0898 0.6230 -0.0368 0.048 Uiso 1 1 calc R U . . .
C40 C 0.15807(11) 0.7500 0.19759(17) 0.0235(4) Uani 1 2 d S T P . .
H40A H 0.1564 0.7976 0.2389 0.035 Uiso 0.5 1 calc R U P . .
H40B H 0.2094 0.7398 0.1698 0.035 Uiso 0.5 1 calc R U P . .
H40C H 0.1419 0.7126 0.2577 0.035 Uiso 0.5 1 calc R U P . .
C41 C 0.11761(8) 0.83231(8) -0.04895(13) 0.0297(3) Uani 1 1 d . . . . .
H41A H 0.0822 0.8358 -0.1197 0.045 Uiso 1 1 calc R U . . .
H41B H 0.1685 0.8267 -0.0822 0.045 Uiso 1 1 calc R U . . .
H41C H 0.1148 0.8765 0.0025 0.045 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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 N2 . . 1.9750(15) y
Mg1 N1 . . 2.0358(10) y
Mg1 N1 . 7_575 2.0358(10) y
Mg1 Si2 . . 3.1173(7) y
Mg1 Si1 . . 3.1263(7) y
N1 C2 . . 1.3318(15) y
N1 C16 . . 1.4810(14) y
N2 Si1 . . 1.7028(14) y
N2 Si2 . . 1.7032(14) y
Si1 C30 . . 1.8715(19) y
Si1 C32 . . 1.8799(14) y
Si1 C32 . 7_575 1.8799(14) y
Si2 C40 . . 1.8717(18) y
Si2 C41 . . 1.8797(14) y
Si2 C41 . 7_575 1.8797(14) y
C1 C2 . . 1.5158(16) y
C1 H1a . . 0.9600 ?
C1 H1b . . 0.9600 ?
C1 H1c . . 0.9600 ?
C2 C3 . . 1.4092(14) y
C3 C2 . 7_575 1.4093(14) y
C3 H3 . . 0.9300 ?
C16 C17 . . 1.5077(17) y
C16 H16a . . 0.9700 ?
C16 H16b . . 0.9700 ?
C17 C22 . . 1.4048(17) y
C17 C18 . . 1.4080(17) y
C18 C19 . . 1.3898(18) y
C18 C24 . . 1.5095(17) y
C19 C20 . . 1.3932(18) y
C19 H19 . . 0.9300 ?
C20 C21 . . 1.3868(18) y
C20 C25 . . 1.5075(18) y
C21 C22 . . 1.3938(18) y
C21 H21 . . 0.9300 ?
C22 C23 . . 1.5102(17) y
C23 H23a . . 0.9600 ?
C23 H23b . . 0.9600 ?
C23 H23c . . 0.9600 ?
C24 H24a . . 0.9600 ?
C24 H24b . . 0.9600 ?
C24 H24c . . 0.9600 ?
C25 H25a . . 0.9600 ?
C25 H25b . . 0.9600 ?
C25 H25c . . 0.9600 ?
C30 H30a . . 0.9600 ?
C30 H30b . . 0.9600 ?
C30 H30c . . 0.9600 ?
C32 H32a . . 0.9600 ?
C32 H32b . . 0.9600 ?
C32 H32c . . 0.9600 ?
C40 H40a . . 0.9600 ?
C40 H40b . . 0.9600 ?
C40 H40c . . 0.9600 ?
C41 H41a . . 0.9600 ?
C41 H41b . . 0.9600 ?
C41 H41c . . 0.9600 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 MG1 N1 . . . 129.39(3) y
N2 MG1 N1 . . 7_575 129.39(3) y
N1 MG1 N1 . . 7_575 95.28(6) y
N2 MG1 SI2 . . . 29.50(4) y
N1 MG1 SI2 . . . 131.59(3) y
N1 MG1 SI2 7_575 . . 131.59(3) y
N2 MG1 SI1 . . . 29.24(4) y
N1 MG1 SI1 . . . 116.31(3) y
N1 MG1 SI1 7_575 . . 116.31(3) y
SI2 MG1 SI1 . . . 58.743(15) y
C2 N1 C16 . . . 115.93(9) y
C2 N1 MG1 . . . 116.16(8) y
C16 N1 MG1 . . . 126.99(8) y
SI1 N2 SI2 . . . 128.08(8) y
SI1 N2 MG1 . . . 116.24(8) y
SI2 N2 MG1 . . . 115.68(8) y
N2 SI1 C30 . . . 107.99(8) y
N2 SI1 C32 . . . 114.50(5) y
C30 SI1 C32 . . . 107.24(6) y
N2 SI1 C32 . . 7_575 114.50(5) y
C30 SI1 C32 . . 7_575 107.24(6) y
C32 SI1 C32 . . 7_575 104.93(10) y
N2 SI1 MG1 . . . 34.52(5) y
C30 SI1 MG1 . . . 73.48(6) y
C32 SI1 MG1 . . . 126.49(5) y
C32 SI1 MG1 7_575 . . 126.48(5) y
N2 SI2 C40 . . . 107.86(8) y
N2 SI2 C41 . . . 114.10(5) y
C40 SI2 C41 . . . 107.91(6) y
N2 SI2 C41 . . 7_575 114.10(5) y
C40 SI2 C41 . . 7_575 107.91(6) y
C41 SI2 C41 . . 7_575 104.67(9) y
N2 SI2 MG1 . . . 34.82(5) y
C40 SI2 MG1 . . . 73.04(6) y
C41 SI2 MG1 . . . 126.50(5) y
C41 SI2 MG1 7_575 . . 126.50(5) y
C2 C1 H1A . . . 109.5 ?
C2 C1 H1B . . . 109.5 ?
H1A C1 H1B . . . 109.5 ?
C2 C1 H1C . . . 109.5 ?
H1A C1 H1C . . . 109.5 ?
H1B C1 H1C . . . 109.5 ?
N1 C2 C3 . . . 124.39(11) y
N1 C2 C1 . . . 120.77(10) y
C3 C2 C1 . . . 114.82(11) y
C2 C3 C2 . . 7_575 129.92(16) y
C2 C3 H3 . . . 115.0 ?
C2 C3 H3 7_575 . . 115.0 ?
N1 C16 C17 . . . 114.10(10) y
N1 C16 H16A . . . 108.7 ?
C17 C16 H16A . . . 108.7 ?
N1 C16 H16B . . . 108.7 ?
C17 C16 H16B . . . 108.7 ?
H16A C16 H16B . . . 107.6 ?
C22 C17 C18 . . . 119.23(11) y
C22 C17 C16 . . . 121.08(11) y
C18 C17 C16 . . . 119.45(11) y
C19 C18 C17 . . . 119.62(11) y
C19 C18 C24 . . . 119.35(11) y
C17 C18 C24 . . . 120.99(12) y
C18 C19 C20 . . . 121.69(11) y
C18 C19 H19 . . . 119.2 ?
C20 C19 H19 . . . 119.2 ?
C21 C20 C19 . . . 118.06(11) y
C21 C20 C25 . . . 121.10(12) y
C19 C20 C25 . . . 120.83(12) y
C20 C21 C22 . . . 121.98(11) y
C20 C21 H21 . . . 119.0 ?
C22 C21 H21 . . . 119.0 ?
C21 C22 C17 . . . 119.38(11) y
C21 C22 C23 . . . 119.32(11) y
C17 C22 C23 . . . 121.29(11) y
C22 C23 H23A . . . 109.5 ?
C22 C23 H23B . . . 109.5 ?
H23A C23 H23B . . . 109.5 ?
C22 C23 H23C . . . 109.5 ?
H23A C23 H23C . . . 109.5 ?
H23B C23 H23C . . . 109.5 ?
C18 C24 H24A . . . 109.5 ?
C18 C24 H24B . . . 109.5 ?
H24A C24 H24B . . . 109.5 ?
C18 C24 H24C . . . 109.5 ?
H24A C24 H24C . . . 109.5 ?
H24B C24 H24C . . . 109.5 ?
C20 C25 H25A . . . 109.5 ?
C20 C25 H25B . . . 109.5 ?
H25A C25 H25B . . . 109.5 ?
C20 C25 H25C . . . 109.5 ?
H25A C25 H25C . . . 109.5 ?
H25B C25 H25C . . . 109.5 ?
SI1 C30 H30A . . . 109.5 ?
SI1 C30 H30B . . . 109.5 ?
H30A C30 H30B . . . 109.5 ?
SI1 C30 H30C . . . 109.5 ?
H30A C30 H30C . . . 109.5 ?
H30B C30 H30C . . . 109.5 ?
SI1 C32 H32A . . . 109.5 ?
SI1 C32 H32B . . . 109.5 ?
H32A C32 H32B . . . 109.5 ?
SI1 C32 H32C . . . 109.5 ?
H32A C32 H32C . . . 109.5 ?
H32B C32 H32C . . . 109.5 ?
SI2 C40 H40A . . . 109.5 ?
SI2 C40 H40B . . . 109.5 ?
H40A C40 H40B . . . 109.5 ?
SI2 C40 H40C . . . 109.5 ?
H40A C40 H40C . . . 109.5 ?
H40B C40 H40C . . . 109.5 ?
SI2 C41 H41A . . . 109.5 ?
SI2 C41 H41B . . . 109.5 ?
H41A C41 H41B . . . 109.5 ?
SI2 C41 H41C . . . 109.5 ?
H41A C41 H41C . . . 109.5 ?
H41B C41 H41C . . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
SI2 N2 SI1 C30 . . . . 180.0 y
MG1 N2 SI1 C30 . . . . 0.0 y
SI2 N2 SI1 C32 . . . . 60.63(6) y
MG1 N2 SI1 C32 . . . . -119.37(6) y
SI2 N2 SI1 C32 . . . 7_575 -60.63(6) y
MG1 N2 SI1 C32 . . . 7_575 119.37(6) y
SI2 N2 SI1 MG1 . . . . 180.0 y
SI1 N2 SI2 C40 . . . . 180.0 y
MG1 N2 SI2 C40 . . . . 0.0 y
SI1 N2 SI2 C41 . . . . 60.13(6) y
MG1 N2 SI2 C41 . . . . -119.87(6) y
SI1 N2 SI2 C41 . . . 7_575 -60.13(6) y
MG1 N2 SI2 C41 . . . 7_575 119.87(6) y
SI1 N2 SI2 MG1 . . . . 180.0 y
C16 N1 C2 C3 . . . . -172.60(13) y
MG1 N1 C2 C3 . . . . 17.54(16) y
C16 N1 C2 C1 . . . . 5.33(16) y
MG1 N1 C2 C1 . . . . -164.53(9) y
N1 C2 C3 C2 . . . 7_575 12.7(3) y
C1 C2 C3 C2 . . . 7_575 -165.36(14) y
C2 N1 C16 C17 . . . . 160.86(10) y
MG1 N1 C16 C17 . . . . -30.55(15) y
N1 C16 C17 C22 . . . . 108.43(12) y
N1 C16 C17 C18 . . . . -77.31(14) y
C22 C17 C18 C19 . . . . 1.70(17) y
C16 C17 C18 C19 . . . . -172.67(10) y
C22 C17 C18 C24 . . . . 179.40(11) y
C16 C17 C18 C24 . . . . 5.03(16) y
C17 C18 C19 C20 . . . . 0.16(18) y
C24 C18 C19 C20 . . . . -177.58(11) y
C18 C19 C20 C21 . . . . -1.91(17) y
C18 C19 C20 C25 . . . . 176.91(11) y
C19 C20 C21 C22 . . . . 1.85(18) y
C25 C20 C21 C22 . . . . -176.97(11) y
C20 C21 C22 C17 . . . . -0.03(17) y
C20 C21 C22 C23 . . . . 178.60(11) y
C18 C17 C22 C21 . . . . -1.76(16) y
C16 C17 C22 C21 . . . . 172.52(10) y
C18 C17 C22 C23 . . . . 179.64(11) y
C16 C17 C22 C23 . . . . -6.08(16) y




_database_code_depnum_ccdc_archive 'CCDC 972595'



data_todd18

_vrf_PLAT029_todd18              
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.959      
RESPONSE: 
Due to geometrical constraints of 
the instrument and the use of copper
radiation, we obtain consistently a data completeness lower than 100%
in dependence of the crystal system and the orientation of the mounted crystal,
even with appropriate data collection routines. Typical values for data 
completeness range from 83-99% for triclinic, 85-100% for monoclinic and 85-100%
for all other crystal systems.
;

_vrf_PLAT230_todd18              
;
RESPONSE
Free rotation/slight disorder of CH2-anthryl adds a rotation/slight
disorder in response to the SiMe3 units. The variations were too small to
be assigned and solved as disorder.
;


_vrf_PLAT410_todd18              
;
RESPONSE
Congested geometry of CH2-anthryl. Real hydrogen positions differ probably 
from idealized calculated geometry.
;

_vrf_PLAT244_todd18              
;
RESPONSE
Undiscribed partial disorder of the cocrystallized solvent
;

_vrf_PLAT154_todd18              
;
RESPONSE
Verified, coincidence.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H47 Mg N3 Si2, C H2 Cl2'
_chemical_formula_sum            'C42 H49 Cl2 Mg N3 Si2'
_chemical_formula_weight         747.23

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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4629(5)
_cell_length_b                   12.8758(6)
_cell_length_c                   14.0056(6)
_cell_angle_alpha                92.665(3)
_cell_angle_beta                 98.376(3)
_cell_angle_gamma                96.507(3)
_cell_volume                     2027.74(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    200
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      72.12

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    2.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.580455
_exptl_absorpt_correction_T_max  0.870595
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Platform diffractometer, equipped with a Bruker SMART 4K
Charged-Coupled Device (CCD) Area Detector using the program APEX2 and
a Nonius FR591 rotating anode equiped with a Montel 200 optics
The crystal-to-detector distance was 5.0 cm, and the data collection
was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over four different parts of the reciprocal space
(132 frames total).  One complete sphere of data was collected, to
better than 0.80Å resolution.
;


_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec I\muS Microsource '
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            26826
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         72.56
_reflns_number_total             7708
_reflns_number_gt                5698
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0862P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7708
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.37455(6) 0.28234(6) 0.24273(5) 0.02325(18) Uani 1 1 d . . .
Cl1 Cl 0.38562(9) 0.17816(8) 0.70818(7) 0.0709(3) Uani 1 1 d . . .
Cl2 Cl 0.30266(11) -0.04472(9) 0.67871(10) 0.0960(4) Uani 1 1 d . . .
N1 N 0.26364(17) 0.38677(15) 0.21231(14) 0.0262(4) Uani 1 1 d . . .
N2 N 0.47140(16) 0.26602(15) 0.37330(13) 0.0232(4) Uani 1 1 d . . .
N3 N 0.49752(17) 0.24435(16) 0.16118(14) 0.0279(4) Uani 1 1 d . . .
Si1 Si 0.11674(5) 0.34173(5) 0.18851(4) 0.02408(16) Uani 1 1 d . . .
Si2 Si 0.32722(6) 0.51253(5) 0.21546(5) 0.03067(17) Uani 1 1 d . . .
C1 C 0.6651(2) 0.3092(2) 0.47701(18) 0.0384(6) Uani 1 1 d . . .
H1A H 0.6333 0.3595 0.5155 0.058 Uiso 1 1 calc R . .
H1B H 0.7445 0.3358 0.4689 0.058 Uiso 1 1 calc R . .
H1C H 0.6663 0.2448 0.5088 0.058 Uiso 1 1 calc R . .
C2 C 0.5885(2) 0.28972(17) 0.37925(17) 0.0250(5) Uani 1 1 d . . .
C3 C 0.6496(2) 0.29674(19) 0.29970(17) 0.0293(5) Uani 1 1 d . . .
H3 H 0.7295 0.3233 0.3149 0.035 Uiso 1 1 calc R . .
C4 C 0.6106(2) 0.2703(2) 0.20065(18) 0.0317(5) Uani 1 1 d . . .
C5 C 0.7080(2) 0.2702(3) 0.1386(2) 0.0594(10) Uani 1 1 d . . .
H5A H 0.7129 0.1997 0.1155 0.089 Uiso 1 1 calc R . .
H5B H 0.7824 0.2987 0.1763 0.089 Uiso 1 1 calc R . .
H5C H 0.6905 0.3121 0.0846 0.089 Uiso 1 1 calc R . .
C10 C 0.4762(2) 0.2101(3) 0.05702(18) 0.0458(8) Uani 1 1 d . . .
H10A H 0.5300 0.1594 0.0457 0.055 Uiso 1 1 calc R . .
H10B H 0.4952 0.2701 0.0202 0.055 Uiso 1 1 calc R . .
C11 C 0.3512(2) 0.1621(2) 0.01982(17) 0.0351(6) Uani 1 1 d . . .
C12 C 0.2742(2) 0.2137(2) -0.04536(18) 0.0346(6) Uani 1 1 d . . .
C13 C 0.3034(3) 0.3177(2) -0.0740(2) 0.0498(8) Uani 1 1 d . . .
H13 H 0.3750 0.3559 -0.0461 0.060 Uiso 1 1 calc R . .
C14 C 0.2299(3) 0.3618(3) -0.1403(3) 0.0591(9) Uani 1 1 d . . .
H14 H 0.2526 0.4290 -0.1580 0.071 Uiso 1 1 calc R . .
C15 C 0.1195(3) 0.3081(3) -0.1832(2) 0.0577(9) Uani 1 1 d . . .
H15 H 0.0703 0.3391 -0.2294 0.069 Uiso 1 1 calc R . .
C16 C 0.0856(3) 0.2105(3) -0.15641(19) 0.0454(7) Uani 1 1 d . . .
H16 H 0.0116 0.1759 -0.1834 0.054 Uiso 1 1 calc R . .
C17 C 0.1606(2) 0.1600(2) -0.08795(18) 0.0348(6) Uani 1 1 d . . .
C18 C 0.1272(2) 0.0588(2) -0.06412(18) 0.0360(6) Uani 1 1 d . . .
H18 H 0.0535 0.0245 -0.0922 0.043 Uiso 1 1 calc R . .
C19 C 0.2008(2) 0.0069(2) 0.00076(18) 0.0352(6) Uani 1 1 d . . .
C20 C 0.1648(3) -0.0978(2) 0.0237(2) 0.0455(7) Uani 1 1 d . . .
H20 H 0.0899 -0.1308 -0.0028 0.055 Uiso 1 1 calc R . .
C21 C 0.2384(3) -0.1496(3) 0.0836(2) 0.0566(9) Uani 1 1 d . . .
H21 H 0.2138 -0.2174 0.0986 0.068 Uiso 1 1 calc R . .
C22 C 0.3522(3) -0.1003(3) 0.1229(2) 0.0600(10) Uani 1 1 d . . .
H22 H 0.4031 -0.1371 0.1625 0.072 Uiso 1 1 calc R . .
C23 C 0.3897(3) -0.0002(3) 0.1045(2) 0.0482(8) Uani 1 1 d . . .
H23 H 0.4650 0.0303 0.1328 0.058 Uiso 1 1 calc R . .
C24 C 0.3154(2) 0.0594(2) 0.04222(17) 0.0354(6) Uani 1 1 d . . .
C30 C 0.4253(2) 0.2526(2) 0.46547(17) 0.0330(6) Uani 1 1 d . . .
H30A H 0.4351 0.3201 0.5013 0.040 Uiso 1 1 calc R . .
H30B H 0.4723 0.2068 0.5036 0.040 Uiso 1 1 calc R . .
C31 C 0.2968(2) 0.20781(19) 0.45336(16) 0.0256(5) Uani 1 1 d . . .
C32 C 0.2656(2) 0.10193(18) 0.41783(16) 0.0254(5) Uani 1 1 d . . .
C33 C 0.3520(2) 0.0371(2) 0.39255(18) 0.0344(6) Uani 1 1 d . . .
H33 H 0.4315 0.0648 0.3988 0.041 Uiso 1 1 calc R . .
C34 C 0.3183(3) -0.0644(2) 0.3596(2) 0.0429(7) Uani 1 1 d . . .
H34 H 0.3757 -0.1054 0.3445 0.052 Uiso 1 1 calc R . .
C35 C 0.1990(3) -0.1090(2) 0.3479(2) 0.0407(6) Uani 1 1 d . . .
H35 H 0.1779 -0.1782 0.3240 0.049 Uiso 1 1 calc R . .
C36 C 0.1146(2) -0.05101(19) 0.37134(18) 0.0343(6) Uani 1 1 d . . .
H36 H 0.0358 -0.0810 0.3635 0.041 Uiso 1 1 calc R . .
C37 C 0.1447(2) 0.05537(18) 0.40794(16) 0.0256(5) Uani 1 1 d . . .
C38 C 0.0597(2) 0.11430(18) 0.43679(17) 0.0271(5) Uani 1 1 d . . .
H38 H -0.0190 0.0841 0.4301 0.033 Uiso 1 1 calc R . .
C39 C 0.0890(2) 0.21638(18) 0.47513(17) 0.0257(5) Uani 1 1 d . . .
C40 C 0.0007(2) 0.27314(19) 0.50894(18) 0.0323(6) Uani 1 1 d . . .
H40 H -0.0775 0.2418 0.5022 0.039 Uiso 1 1 calc R . .
C41 C 0.0295(3) 0.3718(2) 0.55064(19) 0.0392(6) Uani 1 1 d . . .
H41 H -0.0285 0.4072 0.5732 0.047 Uiso 1 1 calc R . .
C42 C 0.1473(3) 0.4205(2) 0.5597(2) 0.0401(6) Uani 1 1 d . . .
H42 H 0.1664 0.4880 0.5884 0.048 Uiso 1 1 calc R . .
C43 C 0.2339(2) 0.3704(2) 0.52713(18) 0.0355(6) Uani 1 1 d . . .
H43 H 0.3106 0.4050 0.5332 0.043 Uiso 1 1 calc R . .
C44 C 0.2093(2) 0.26564(18) 0.48379(16) 0.0249(5) Uani 1 1 d . . .
C50 C 0.1027(2) 0.1948(2) 0.18878(19) 0.0369(6) Uani 1 1 d . . .
H50A H 0.1362 0.1672 0.1354 0.055 Uiso 1 1 calc R . .
H50B H 0.0204 0.1674 0.1827 0.055 Uiso 1 1 calc R . .
H50C H 0.1445 0.1749 0.2483 0.055 Uiso 1 1 calc R . .
C51 C 0.0296(2) 0.3903(2) 0.28156(19) 0.0375(6) Uani 1 1 d . . .
H51A H 0.0792 0.4003 0.3435 0.056 Uiso 1 1 calc R . .
H51B H -0.0377 0.3398 0.2851 0.056 Uiso 1 1 calc R . .
H51C H 0.0027 0.4557 0.2636 0.056 Uiso 1 1 calc R . .
C52 C 0.0401(2) 0.3764(2) 0.06945(18) 0.0395(6) Uani 1 1 d . . .
H52A H 0.0431 0.4512 0.0685 0.059 Uiso 1 1 calc R . .
H52B H -0.0413 0.3454 0.0600 0.059 Uiso 1 1 calc R . .
H52C H 0.0790 0.3506 0.0186 0.059 Uiso 1 1 calc R . .
C53 C 0.2350(3) 0.6107(2) 0.2590(2) 0.0469(7) Uani 1 1 d . . .
H53A H 0.1642 0.6110 0.2131 0.070 Uiso 1 1 calc R . .
H53B H 0.2797 0.6791 0.2657 0.070 Uiso 1 1 calc R . .
H53C H 0.2140 0.5925 0.3205 0.070 Uiso 1 1 calc R . .
C54 C 0.3613(4) 0.5544(2) 0.0954(3) 0.0646(10) Uani 1 1 d . . .
H54A H 0.4170 0.5121 0.0734 0.097 Uiso 1 1 calc R . .
H54B H 0.3948 0.6267 0.1017 0.097 Uiso 1 1 calc R . .
H54C H 0.2894 0.5461 0.0496 0.097 Uiso 1 1 calc R . .
C55 C 0.4726(3) 0.5294(2) 0.2996(3) 0.0572(9) Uani 1 1 d . . .
H55A H 0.4601 0.5060 0.3618 0.086 Uiso 1 1 calc R . .
H55B H 0.5047 0.6020 0.3062 0.086 Uiso 1 1 calc R . .
H55C H 0.5274 0.4888 0.2737 0.086 Uiso 1 1 calc R . .
C100 C 0.2639(3) 0.0823(3) 0.6820(2) 0.0600(9) Uani 1 1 d . . .
H10C H 0.2194 0.0939 0.6198 0.072 Uiso 1 1 calc R . .
H10D H 0.2123 0.0891 0.7304 0.072 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 1.972(2) . ?
Mg1 N3 2.026(2) . ?
Mg1 N2 2.029(2) . ?
Cl1 C100 1.739(4) . ?
Cl2 C100 1.743(4) . ?
N1 Si2 1.695(2) . ?
N1 Si1 1.697(2) . ?
N2 C2 1.332(3) . ?
N2 C30 1.475(3) . ?
N3 C4 1.332(3) . ?
N3 C10 1.481(3) . ?
Si1 C52 1.867(3) . ?
Si1 C51 1.880(3) . ?
Si1 C50 1.880(3) . ?
Si2 C54 1.870(3) . ?
Si2 C53 1.872(3) . ?
Si2 C55 1.880(3) . ?
C1 C2 1.509(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.401(3) . ?
C3 C4 1.407(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.511(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C10 C11 1.504(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C24 1.402(4) . ?
C11 C12 1.417(4) . ?
C12 C13 1.434(4) . ?
C12 C17 1.435(3) . ?
C13 C14 1.351(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.408(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.424(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(4) . ?
C18 C19 1.394(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.430(4) . ?
C19 C24 1.436(4) . ?
C20 C21 1.354(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.438(4) . ?
C23 H23 0.9300 . ?
C30 C31 1.502(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C44 1.416(3) . ?
C31 C32 1.417(3) . ?
C32 C37 1.430(3) . ?
C32 C33 1.438(3) . ?
C33 C34 1.359(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.406(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.354(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.426(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(3) . ?
C38 C39 1.382(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.434(3) . ?
C39 C44 1.437(3) . ?
C40 C41 1.358(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.409(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.362(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.434(3) . ?
C43 H43 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?

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
N1 Mg1 N3 125.34(9) . . ?
N1 Mg1 N2 126.55(8) . . ?
N3 Mg1 N2 96.80(8) . . ?
Si2 N1 Si1 127.53(12) . . ?
Si2 N1 Mg1 115.46(11) . . ?
Si1 N1 Mg1 117.00(11) . . ?
C2 N2 C30 116.42(19) . . ?
C2 N2 Mg1 115.78(15) . . ?
C30 N2 Mg1 126.47(15) . . ?
C4 N3 C10 116.1(2) . . ?
C4 N3 Mg1 116.01(16) . . ?
C10 N3 Mg1 126.80(16) . . ?
N1 Si1 C52 114.51(11) . . ?
N1 Si1 C51 113.16(11) . . ?
C52 Si1 C51 105.83(12) . . ?
N1 Si1 C50 107.48(11) . . ?
C52 Si1 C50 107.86(12) . . ?
C51 Si1 C50 107.71(12) . . ?
N1 Si2 C54 113.61(12) . . ?
N1 Si2 C53 113.94(12) . . ?
C54 Si2 C53 105.84(16) . . ?
N1 Si2 C55 109.62(12) . . ?
C54 Si2 C55 106.44(18) . . ?
C53 Si2 C55 106.91(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 124.7(2) . . ?
N2 C2 C1 119.9(2) . . ?
C3 C2 C1 115.4(2) . . ?
C2 C3 C4 130.8(2) . . ?
C2 C3 H3 114.6 . . ?
C4 C3 H3 114.6 . . ?
N3 C4 C3 124.6(2) . . ?
N3 C4 C5 120.2(2) . . ?
C3 C4 C5 115.2(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C10 C11 114.3(2) . . ?
N3 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N3 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C24 C11 C12 119.7(2) . . ?
C24 C11 C10 118.6(3) . . ?
C12 C11 C10 121.3(3) . . ?
C11 C12 C13 123.8(3) . . ?
C11 C12 C17 119.5(2) . . ?
C13 C12 C17 116.6(3) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 C12 119.6(2) . . ?
C16 C17 C12 119.3(3) . . ?
C17 C18 C19 121.9(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 C24 118.8(3) . . ?
C20 C19 C24 120.3(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C11 C24 C19 120.5(2) . . ?
C11 C24 C23 123.4(3) . . ?
C19 C24 C23 116.1(3) . . ?
N2 C30 C31 113.78(19) . . ?
N2 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N2 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C44 C31 C32 119.9(2) . . ?
C44 C31 C30 121.7(2) . . ?
C32 C31 C30 118.2(2) . . ?
C31 C32 C37 120.0(2) . . ?
C31 C32 C33 122.4(2) . . ?
C37 C32 C33 117.6(2) . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.7(2) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 121.5(2) . . ?
C38 C37 C32 119.1(2) . . ?
C36 C37 C32 119.3(2) . . ?
C39 C38 C37 121.8(2) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 C44 120.1(2) . . ?
C40 C39 C44 119.4(2) . . ?
C41 C40 C39 121.1(2) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 121.3(2) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 121.5(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C31 C44 C43 124.0(2) . . ?
C31 C44 C39 119.0(2) . . ?
C43 C44 C39 116.9(2) . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Cl1 C100 Cl2 113.4(2) . . ?
Cl1 C100 H10C 108.9 . . ?
Cl2 C100 H10C 108.9 . . ?
Cl1 C100 H10D 108.9 . . ?
Cl2 C100 H10D 108.9 . . ?
H10C C100 H10D 107.7 . . ?

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
N3 Mg1 N1 Si2 -66.22(14) . . . . ?
N2 Mg1 N1 Si2 68.72(15) . . . . ?
N3 Mg1 N1 Si1 115.03(12) . . . . ?
N2 Mg1 N1 Si1 -110.04(12) . . . . ?
N1 Mg1 N2 C2 -112.02(17) . . . . ?
N3 Mg1 N2 C2 32.42(18) . . . . ?
N1 Mg1 N2 C30 54.3(2) . . . . ?
N3 Mg1 N2 C30 -161.29(19) . . . . ?
N1 Mg1 N3 C4 113.30(19) . . . . ?
N2 Mg1 N3 C4 -31.8(2) . . . . ?
N1 Mg1 N3 C10 -54.0(3) . . . . ?
N2 Mg1 N3 C10 160.9(2) . . . . ?
Si2 N1 Si1 C52 57.07(18) . . . . ?
Mg1 N1 Si1 C52 -124.35(13) . . . . ?
Si2 N1 Si1 C51 -64.33(18) . . . . ?
Mg1 N1 Si1 C51 114.25(14) . . . . ?
Si2 N1 Si1 C50 176.87(14) . . . . ?
Mg1 N1 Si1 C50 -4.54(15) . . . . ?
Si1 N1 Si2 C54 -88.4(2) . . . . ?
Mg1 N1 Si2 C54 92.96(18) . . . . ?
Si1 N1 Si2 C53 32.9(2) . . . . ?
Mg1 N1 Si2 C53 -145.71(13) . . . . ?
Si1 N1 Si2 C55 152.63(17) . . . . ?
Mg1 N1 Si2 C55 -25.97(18) . . . . ?
C30 N2 C2 C3 174.3(2) . . . . ?
Mg1 N2 C2 C3 -18.0(3) . . . . ?
C30 N2 C2 C1 -4.5(3) . . . . ?
Mg1 N2 C2 C1 163.20(18) . . . . ?
N2 C2 C3 C4 -8.4(4) . . . . ?
C1 C2 C3 C4 170.5(3) . . . . ?
C10 N3 C4 C3 -174.7(3) . . . . ?
Mg1 N3 C4 C3 16.6(3) . . . . ?
C10 N3 C4 C5 3.7(4) . . . . ?
Mg1 N3 C4 C5 -165.1(2) . . . . ?
C2 C3 C4 N3 9.3(5) . . . . ?
C2 C3 C4 C5 -169.1(3) . . . . ?
C4 N3 C10 C11 168.8(3) . . . . ?
Mg1 N3 C10 C11 -23.9(4) . . . . ?
N3 C10 C11 C24 -76.1(3) . . . . ?
N3 C10 C11 C12 111.0(3) . . . . ?
C24 C11 C12 C13 -178.9(2) . . . . ?
C10 C11 C12 C13 -6.0(4) . . . . ?
C24 C11 C12 C17 -0.2(4) . . . . ?
C10 C11 C12 C17 172.7(2) . . . . ?
C11 C12 C13 C14 176.4(3) . . . . ?
C17 C12 C13 C14 -2.3(4) . . . . ?
C12 C13 C14 C15 1.3(5) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C17 -1.8(5) . . . . ?
C15 C16 C17 C18 -177.3(3) . . . . ?
C15 C16 C17 C12 0.7(4) . . . . ?
C11 C12 C17 C18 0.6(4) . . . . ?
C13 C12 C17 C18 179.4(2) . . . . ?
C11 C12 C17 C16 -177.4(2) . . . . ?
C13 C12 C17 C16 1.3(4) . . . . ?
C16 C17 C18 C19 178.2(3) . . . . ?
C12 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C20 -179.5(2) . . . . ?
C17 C18 C19 C24 -1.4(4) . . . . ?
C18 C19 C20 C21 177.2(3) . . . . ?
C24 C19 C20 C21 -0.9(4) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 1.8(5) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C12 C11 C24 C19 -1.0(4) . . . . ?
C10 C11 C24 C19 -174.1(2) . . . . ?
C12 C11 C24 C23 177.4(2) . . . . ?
C10 C11 C24 C23 4.3(4) . . . . ?
C18 C19 C24 C11 1.8(4) . . . . ?
C20 C19 C24 C11 179.9(2) . . . . ?
C18 C19 C24 C23 -176.8(2) . . . . ?
C20 C19 C24 C23 1.4(4) . . . . ?
C22 C23 C24 C11 -178.8(3) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C2 N2 C30 C31 -169.8(2) . . . . ?
Mg1 N2 C30 C31 24.0(3) . . . . ?
N2 C30 C31 C44 -116.0(2) . . . . ?
N2 C30 C31 C32 69.2(3) . . . . ?
C44 C31 C32 C37 3.3(3) . . . . ?
C30 C31 C32 C37 178.2(2) . . . . ?
C44 C31 C32 C33 -175.4(2) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
C31 C32 C33 C34 179.3(2) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 -176.8(2) . . . . ?
C35 C36 C37 C32 1.4(4) . . . . ?
C31 C32 C37 C38 -2.2(3) . . . . ?
C33 C32 C37 C38 176.5(2) . . . . ?
C31 C32 C37 C36 179.5(2) . . . . ?
C33 C32 C37 C36 -1.8(3) . . . . ?
C36 C37 C38 C39 177.9(2) . . . . ?
C32 C37 C38 C39 -0.3(3) . . . . ?
C37 C38 C39 C40 -176.7(2) . . . . ?
C37 C38 C39 C44 1.7(4) . . . . ?
C38 C39 C40 C41 177.1(2) . . . . ?
C44 C39 C40 C41 -1.3(4) . . . . ?
C39 C40 C41 C42 1.0(4) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C41 C42 C43 C44 -1.1(4) . . . . ?
C32 C31 C44 C43 175.3(2) . . . . ?
C30 C31 C44 C43 0.7(3) . . . . ?
C32 C31 C44 C39 -1.9(3) . . . . ?
C30 C31 C44 C39 -176.6(2) . . . . ?
C42 C43 C44 C31 -176.5(2) . . . . ?
C42 C43 C44 C39 0.8(4) . . . . ?
C38 C39 C44 C31 -0.6(3) . . . . ?
C40 C39 C44 C31 177.8(2) . . . . ?
C38 C39 C44 C43 -178.0(2) . . . . ?
C40 C39 C44 C43 0.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        72.56
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.068

_database_code_depnum_ccdc_archive 'CCDC 972596'




data_TODD20

_vrf_PLAT413_TODD20              
;
PROBLEM: Short Inter XH3 .. XHn     H40A   ..  H94A    ..       1.97 Ang. 
RESPONSE: 
Interaction between disordered solvent and methyl group C40. In response to
the solvent disorder, C40 is most likely also slightly disordered (showing 
the highest Ueq). We refrained from resolving this minor disorder. 
;

_vrf_PLAT029_TODD20              
;
RESPONSE: 
Due to geometrical constraints of 
the instrument and the use of copper
radiation, we obtain consistently a data completeness lower than 100%
in dependence of the crystal system and the orientation of the mounted crystal,
even with appropriate data collection routines. Typical values for data 
completeness range from 83-99% for triclinic, 85-100% for monoclinic and 85-100%
for all other crystal systems.
;

_vrf_PLAT220_TODD20              
;
RESPONSE: 
High ratio due to a slight disorder of C40, which was not resolved. 
See PLAT413 above.
;

_vrf_PLAT244_TODD20              
;
RESPONSE: 
Disordered dichloromethane solvent
;

_vrf_PLAT410_TODD20              
;
RESPONSE: 
Constrained position of the anthryl-CH2-group. Calculated 
positions most likely deviate from reality in this case.
;


_vrf_PLAT911_TODD20              
;
RESPONSE: 
see PLAT029 above
;




_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C82 H68 Mg2 N4 O2), 2(C H2 Cl2), C H2 Cl2, C H2 Cl2, C H2, Cl,'
_chemical_formula_sum            'C84.50 H73 Cl5 Mg2 N4 O2'
_chemical_formula_weight         1402.33
_chemical_compound_source        'Synthesized by the authors. See text'

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_symmetry_space_group_name_H-M   P-1
_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                   14.4200(5)
_cell_length_b                   16.6394(6)
_cell_length_c                   17.0800(6)
_cell_angle_alpha                72.642(2)
_cell_angle_beta                 73.431(2)
_cell_angle_gamma                67.467(2)
_cell_volume                     3544.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      72.23

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.447
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.5971
_exptl_absorpt_correction_T_max  0.7638
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Platform diffractometer, equipped with a Bruker SMART 4K
Charged-Coupled Device (CCD) Area Detector using the program APEX2 and
a Nonius FR591 rotating anode equiped with a Montel 200 optics
The crystal-to-detector distance was 5.0 cm, and the data collection
was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over three different parts of the reciprocal space
(99 frames total). 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.5
_diffrn_reflns_number            47715
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.763
_diffrn_reflns_theta_max         72.697
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             13541
_reflns_number_gt                10363
_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       'APEX2  (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'

_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)+(0.0882P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00129(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13541
_refine_ls_number_parameters     943
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.113
_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 0.68430(4) 0.21051(4) 0.40174(3) 0.02809(14) Uani 1 1 d . . . . .
Mg2 Mg 0.74867(4) 0.26258(4) 0.21490(4) 0.02981(14) Uani 1 1 d . . . . .
O1 O 0.62455(9) 0.28694(8) 0.30239(7) 0.0306(3) Uani 1 1 d . . . . .
O2 O 0.80641(9) 0.17719(8) 0.31201(7) 0.0315(3) Uani 1 1 d . . . . .
N1 N 0.68959(11) 0.29771(10) 0.46269(9) 0.0300(3) Uani 1 1 d . . . . .
N2 N 0.64188(11) 0.12611(10) 0.50846(9) 0.0305(3) Uani 1 1 d . . . . .
N3 N 0.82453(12) 0.35102(10) 0.15426(9) 0.0338(3) Uani 1 1 d . . . . .
N4 N 0.73290(12) 0.23972(10) 0.11063(9) 0.0340(3) Uani 1 1 d . . . . .
C1 C 0.65369(17) 0.36096(14) 0.58590(13) 0.0446(5) Uani 1 1 d . . . . .
H1A H 0.7179 0.3708 0.5756 0.067 Uiso 1 1 calc R U . . .
H1B H 0.6304 0.3442 0.6451 0.067 Uiso 1 1 calc R U . . .
H1C H 0.6041 0.4147 0.5632 0.067 Uiso 1 1 calc R U . . .
C2 C 0.66726(13) 0.28721(12) 0.54465(11) 0.0316(4) Uani 1 1 d . . . . .
C3 C 0.65268(14) 0.20920(13) 0.59932(11) 0.0348(4) Uani 1 1 d . . . . .
H3 H 0.6521 0.2049 0.6550 0.042 Uiso 1 1 calc R U . . .
C4 C 0.63884(13) 0.13658(12) 0.58389(11) 0.0320(4) Uani 1 1 d . . . . .
C5 C 0.61312(18) 0.06965(15) 0.66169(13) 0.0491(5) Uani 1 1 d . . . . .
H5A H 0.5430 0.0736 0.6695 0.074 Uiso 1 1 calc R U . . .
H5B H 0.6232 0.0822 0.7094 0.074 Uiso 1 1 calc R U . . .
H5C H 0.6569 0.0107 0.6555 0.074 Uiso 1 1 calc R U . . .
C6 C 0.61114(17) 0.05045(13) 0.50879(12) 0.0412(5) Uani 1 1 d . . . . .
H6A H 0.5438 0.0561 0.5438 0.049 Uiso 1 1 calc R U . . .
H6B H 0.6587 -0.0046 0.5335 0.049 Uiso 1 1 calc R U . . .
C7 C 0.60838(15) 0.04488(12) 0.42286(12) 0.0366(4) Uani 1 1 d . . . . .
C8 C 0.52375(15) 0.10211(13) 0.38590(13) 0.0385(4) Uani 1 1 d . . . . .
C9 C 0.44335(16) 0.17024(14) 0.42402(15) 0.0469(5) Uani 1 1 d . . . . .
H9 H 0.4469 0.1778 0.4748 0.056 Uiso 1 1 calc R U . . .
C10 C 0.36225(18) 0.22393(16) 0.38740(18) 0.0577(6) Uani 1 1 d . . . . .
H10 H 0.3111 0.2677 0.4134 0.069 Uiso 1 1 calc R U . . .
C11 C 0.35432(19) 0.21436(17) 0.31057(18) 0.0614(7) Uani 1 1 d . . . . .
H11 H 0.2984 0.2520 0.2861 0.074 Uiso 1 1 calc R U . . .
C12 C 0.42803(18) 0.15025(16) 0.27184(15) 0.0530(6) Uani 1 1 d . . . . .
H12 H 0.4220 0.1444 0.2212 0.064 Uiso 1 1 calc R U . . .
C13 C 0.51432(16) 0.09202(13) 0.30826(13) 0.0411(5) Uani 1 1 d . . . . .
C14 C 0.58905(17) 0.02498(14) 0.27052(13) 0.0435(5) Uani 1 1 d . . . . .
H14 H 0.5823 0.0179 0.2207 0.052 Uiso 1 1 calc R U . . .
C15 C 0.67359(16) -0.03172(13) 0.30540(12) 0.0401(5) Uani 1 1 d . . . . .
C16 C 0.75043(19) -0.09984(14) 0.26548(14) 0.0506(6) Uani 1 1 d . . . . .
H16 H 0.7435 -0.1065 0.2155 0.061 Uiso 1 1 calc R U . . .
C17 C 0.8329(2) -0.15477(15) 0.29932(16) 0.0576(6) Uani 1 1 d . . . . .
H17 H 0.8822 -0.1987 0.2725 0.069 Uiso 1 1 calc R U . . .
C18 C 0.84448(19) -0.14558(15) 0.37508(16) 0.0554(6) Uani 1 1 d . . . . .
H18 H 0.9016 -0.1834 0.3978 0.066 Uiso 1 1 calc R U . . .
C19 C 0.77317(17) -0.08217(14) 0.41521(14) 0.0473(5) Uani 1 1 d . . . . .
H19 H 0.7821 -0.0779 0.4654 0.057 Uiso 1 1 calc R U . . .
C20 C 0.68489(15) -0.02196(13) 0.38259(12) 0.0378(4) Uani 1 1 d . . . . .
C21 C 0.69583(15) 0.38482(12) 0.41052(13) 0.0371(4) Uani 1 1 d . . . . .
H21A H 0.6292 0.4289 0.4226 0.045 Uiso 1 1 calc R U . . .
H21B H 0.7071 0.3816 0.3526 0.045 Uiso 1 1 calc R U . . .
C22 C 0.77558(13) 0.42095(11) 0.41713(11) 0.0296(4) Uani 1 1 d . . . . .
C23 C 0.87742(14) 0.36623(12) 0.42129(11) 0.0306(4) Uani 1 1 d . . . . .
C24 C 0.91458(15) 0.27356(12) 0.41894(12) 0.0370(4) Uani 1 1 d . . . . .
H24 H 0.8691 0.2472 0.4170 0.044 Uiso 1 1 calc R U . . .
C25 C 1.01387(16) 0.22327(14) 0.41947(14) 0.0440(5) Uani 1 1 d . . . . .
H25 H 1.0357 0.1636 0.4169 0.053 Uiso 1 1 calc R U . . .
C26 C 1.08494(16) 0.26106(15) 0.42401(14) 0.0472(5) Uani 1 1 d . . . . .
H26 H 1.1528 0.2260 0.4251 0.057 Uiso 1 1 calc R U . . .
C27 C 1.05405(15) 0.34766(14) 0.42672(13) 0.0423(5) Uani 1 1 d . . . . .
H27 H 1.1011 0.3716 0.4301 0.051 Uiso 1 1 calc R U . . .
C28 C 0.95100(14) 0.40335(13) 0.42455(11) 0.0341(4) Uani 1 1 d . . . . .
C29 C 0.92029(15) 0.49373(13) 0.42383(12) 0.0359(4) Uani 1 1 d . . . . .
H29 H 0.9675 0.5174 0.4273 0.043 Uiso 1 1 calc R U . . .
C30 C 0.82142(14) 0.54922(12) 0.41811(11) 0.0334(4) Uani 1 1 d . . . . .
C31 C 0.79254(16) 0.64236(13) 0.41457(13) 0.0410(5) Uani 1 1 d . . . . .
H31 H 0.8409 0.6655 0.4169 0.049 Uiso 1 1 calc R U . . .
C32 C 0.69655(17) 0.69753(13) 0.40797(13) 0.0453(5) Uani 1 1 d . . . . .
H32 H 0.6793 0.7579 0.4061 0.054 Uiso 1 1 calc R U . . .
C33 C 0.62242(16) 0.66379(13) 0.40390(13) 0.0423(5) Uani 1 1 d . . . . .
H33 H 0.5564 0.7020 0.3994 0.051 Uiso 1 1 calc R U . . .
C34 C 0.64685(15) 0.57531(12) 0.40653(12) 0.0365(4) Uani 1 1 d . . . . .
H34 H 0.5969 0.5548 0.4031 0.044 Uiso 1 1 calc R U . . .
C35 C 0.74642(14) 0.51331(12) 0.41435(10) 0.0301(4) Uani 1 1 d . . . . .
C36 C 0.75416(16) 0.28917(13) 0.03542(12) 0.0385(4) Uani 1 1 d . . . . .
C37 C 0.7206(2) 0.28404(16) -0.03833(13) 0.0541(6) Uani 1 1 d . . . . .
H37A H 0.7555 0.2259 -0.0506 0.081 Uiso 1 1 calc R U . . .
H37B H 0.7367 0.3281 -0.0861 0.081 Uiso 1 1 calc R U . . .
H37C H 0.6481 0.2949 -0.0253 0.081 Uiso 1 1 calc R U . . .
C38 C 0.80783(18) 0.34911(15) 0.01834(12) 0.0482(5) Uani 1 1 d . . . . .
H38 H 0.8212 0.3765 -0.0378 0.058 Uiso 1 1 calc R U . . .
C39 C 0.84498(17) 0.37500(14) 0.07133(13) 0.0443(5) Uani 1 1 d . . . . .
C40 C 0.9096(3) 0.4347(2) 0.02809(16) 0.0913(12) Uani 1 1 d . . . . .
H40A H 0.8722 0.4935 0.0380 0.137 Uiso 1 1 calc R U . . .
H40B H 0.9260 0.4369 -0.0309 0.137 Uiso 1 1 calc R U . . .
H40C H 0.9715 0.4114 0.0496 0.137 Uiso 1 1 calc R U . . .
C41 C 0.87446(15) 0.37613(13) 0.20309(12) 0.0378(4) Uani 1 1 d . . . . .
H41A H 0.9478 0.3511 0.1848 0.045 Uiso 1 1 calc R U . . .
H41B H 0.8581 0.3467 0.2610 0.045 Uiso 1 1 calc R U . . .
C42 C 0.85084(14) 0.47450(12) 0.20125(11) 0.0327(4) Uani 1 1 d . . . . .
C43 C 0.75233(15) 0.53800(13) 0.19965(11) 0.0354(4) Uani 1 1 d . . . . .
C44 C 0.66267(15) 0.51582(14) 0.20716(13) 0.0437(5) Uani 1 1 d . . . . .
H44 H 0.6694 0.4569 0.2114 0.052 Uiso 1 1 calc R U . . .
C45 C 0.56875(18) 0.57831(16) 0.20827(16) 0.0571(6) Uani 1 1 d . . . . .
H45 H 0.5121 0.5612 0.2153 0.068 Uiso 1 1 calc R U . . .
C46 C 0.55544(18) 0.66915(16) 0.19896(16) 0.0580(6) Uani 1 1 d . . . . .
H46 H 0.4910 0.7117 0.1975 0.070 Uiso 1 1 calc R U . . .
C47 C 0.63716(18) 0.69374(15) 0.19216(14) 0.0503(5) Uani 1 1 d . . . . .
H47 H 0.6279 0.7535 0.1865 0.060 Uiso 1 1 calc R U . . .
C48 C 0.73703(15) 0.63005(13) 0.19350(12) 0.0390(4) Uani 1 1 d . . . . .
C49 C 0.81980(16) 0.65568(13) 0.19028(12) 0.0411(5) Uani 1 1 d . . . . .
H49 H 0.8103 0.7156 0.1839 0.049 Uiso 1 1 calc R U . . .
C50 C 0.91545(15) 0.59386(13) 0.19631(11) 0.0357(4) Uani 1 1 d . . . . .
C51 C 0.99916(17) 0.62070(15) 0.19634(12) 0.0435(5) Uani 1 1 d . . . . .
H51 H 0.9889 0.6807 0.1907 0.052 Uiso 1 1 calc R U . . .
C52 C 1.09262(16) 0.56023(15) 0.20451(13) 0.0460(5) Uani 1 1 d . . . . .
H52 H 1.1458 0.5788 0.2045 0.055 Uiso 1 1 calc R U . . .
C53 C 1.10938(16) 0.46899(15) 0.21309(13) 0.0446(5) Uani 1 1 d . . . . .
H53 H 1.1735 0.4276 0.2195 0.053 Uiso 1 1 calc R U . . .
C54 C 1.03268(15) 0.44083(14) 0.21205(12) 0.0386(4) Uani 1 1 d . . . . .
H54 H 1.0459 0.3803 0.2175 0.046 Uiso 1 1 calc R U . . .
C55 C 0.93254(14) 0.50131(12) 0.20277(11) 0.0322(4) Uani 1 1 d . . . . .
C56 C 0.67420(16) 0.17907(14) 0.12365(12) 0.0402(4) Uani 1 1 d . . . . .
H56A H 0.6086 0.2149 0.1078 0.048 Uiso 1 1 calc R U . . .
H56B H 0.6606 0.1538 0.1831 0.048 Uiso 1 1 calc R U . . .
C57 C 0.72105(16) 0.10211(13) 0.07789(12) 0.0387(4) Uani 1 1 d . . . . .
C58 C 0.81713(16) 0.03951(13) 0.08901(12) 0.0406(5) Uani 1 1 d . . . . .
C59 C 0.87572(17) 0.04269(14) 0.14179(14) 0.0468(5) Uani 1 1 d . . . . .
H59 H 0.8501 0.0893 0.1697 0.056 Uiso 1 1 calc R U . . .
C60 C 0.96765(19) -0.01986(15) 0.15280(16) 0.0555(6) Uani 1 1 d . . . . .
H60 H 1.0033 -0.0159 0.1883 0.067 Uiso 1 1 calc R U . . .
C61 C 1.0097(2) -0.09126(17) 0.11040(17) 0.0609(6) Uani 1 1 d . . . . .
H61 H 1.0731 -0.1334 0.1176 0.073 Uiso 1 1 calc R U . . .
C62 C 0.95791(19) -0.09803(16) 0.05978(16) 0.0586(6) Uani 1 1 d . . . . .
H62 H 0.9859 -0.1453 0.0326 0.070 Uiso 1 1 calc R U . . .
C63 C 0.86086(17) -0.03408(15) 0.04687(14) 0.0474(5) Uani 1 1 d . . . . .
C64 C 0.80604(19) -0.04077(16) -0.00484(15) 0.0549(6) Uani 1 1 d . . . . .
H64 H 0.8350 -0.0869 -0.0335 0.066 Uiso 1 1 calc R U . . .
C65 C 0.71027(18) 0.01872(15) -0.01496(14) 0.0481(5) Uani 1 1 d . . . . .
C66 C 0.6549(2) 0.01001(19) -0.06802(16) 0.0612(7) Uani 1 1 d . . . . .
H66 H 0.6851 -0.0358 -0.0970 0.073 Uiso 1 1 calc R U . . .
C67 C 0.5606(2) 0.06619(19) -0.07697(16) 0.0645(7) Uani 1 1 d . . . . .
H67 H 0.5265 0.0594 -0.1120 0.077 Uiso 1 1 calc R U . . .
C68 C 0.5138(2) 0.13551(18) -0.03288(16) 0.0597(6) Uani 1 1 d . . . . .
H68 H 0.4480 0.1737 -0.0382 0.072 Uiso 1 1 calc R U . . .
C69 C 0.56375(18) 0.14724(15) 0.01741(14) 0.0494(5) Uani 1 1 d . . . . .
H69 H 0.5309 0.1936 0.0457 0.059 Uiso 1 1 calc R U . . .
C70 C 0.66482(17) 0.09088(14) 0.02816(12) 0.0420(5) Uani 1 1 d . . . . .
C71 C 0.52929(13) 0.34786(11) 0.30003(11) 0.0301(4) Uani 1 1 d . . . . .
C72 C 0.46864(14) 0.37869(12) 0.37153(12) 0.0338(4) Uani 1 1 d . . . . .
H72A H 0.4938 0.3584 0.4208 0.041 Uiso 1 1 calc R U . . .
C73 C 0.37117(15) 0.43930(14) 0.36962(13) 0.0415(5) Uani 1 1 d . . . . .
H73A H 0.3311 0.4592 0.4178 0.050 Uiso 1 1 calc R U . . .
C74 C 0.33310(17) 0.47042(15) 0.29719(15) 0.0495(5) Uani 1 1 d . . . . .
H74A H 0.2675 0.5111 0.2962 0.059 Uiso 1 1 calc R U . . .
C75 C 0.39274(17) 0.44090(16) 0.22609(14) 0.0506(5) Uani 1 1 d . . . . .
H75A H 0.3674 0.4621 0.1769 0.061 Uiso 1 1 calc R U . . .
C76 C 0.49027(15) 0.37988(13) 0.22715(12) 0.0393(4) Uani 1 1 d . . . . .
H76A H 0.5298 0.3603 0.1787 0.047 Uiso 1 1 calc R U . . .
C77 C 0.90336(14) 0.12222(12) 0.31733(11) 0.0319(4) Uani 1 1 d . . . . .
C78 C 0.98550(15) 0.13330(14) 0.25381(13) 0.0427(5) Uani 1 1 d . . . . .
H78A H 0.9743 0.1789 0.2067 0.051 Uiso 1 1 calc R U . . .
C79 C 1.08390(17) 0.07692(16) 0.26026(16) 0.0537(6) Uani 1 1 d . . . . .
H79A H 1.1382 0.0853 0.2174 0.064 Uiso 1 1 calc R U . . .
C80 C 1.10270(18) 0.00871(16) 0.32904(17) 0.0546(6) Uani 1 1 d . . . . .
H80A H 1.1690 -0.0293 0.3326 0.066 Uiso 1 1 calc R U . . .
C81 C 1.02173(18) -0.00248(14) 0.39262(15) 0.0510(5) Uani 1 1 d . . . . .
H81A H 1.0337 -0.0482 0.4395 0.061 Uiso 1 1 calc R U . . .
C82 C 0.92256(16) 0.05362(13) 0.38744(13) 0.0407(4) Uani 1 1 d . . . . .
H82A H 0.8687 0.0455 0.4309 0.049 Uiso 1 1 calc R U . . .
C91 C 1.1376(2) 0.79674(17) 0.30946(18) 0.0717(8) Uani 1 1 d D . . . .
H91A H 1.1620 0.7884 0.3596 0.086 Uiso 0.60(2) 1 calc R U P A 1
H91B H 1.0744 0.8467 0.3092 0.086 Uiso 0.60(2) 1 calc R U P A 1
H91C H 1.0779 0.8478 0.2974 0.086 Uiso 0.40(2) 1 calc R U P A 2
H91D H 1.1585 0.8028 0.3560 0.086 Uiso 0.40(2) 1 calc R U P A 2
Cl1 Cl 1.1132(5) 0.7016(3) 0.3117(7) 0.1041(16) Uani 0.60(2) 1 d D U P A 1
Cl2 Cl 1.2298(3) 0.8216(4) 0.2204(3) 0.0825(11) Uani 0.60(2) 1 d D U P A 1
Cl2B Cl 1.2354(7) 0.7956(12) 0.2232(5) 0.119(3) Uani 0.40(2) 1 d D U P A 2
Cl1B Cl 1.1046(6) 0.6975(5) 0.3381(9) 0.094(2) Uani 0.40(2) 1 d D U P A 2
C92 C 0.2082(8) 0.2836(10) 0.0351(5) 0.185(9) Uani 0.5 1 d D . P B -1
H92A H 0.2606 0.2621 -0.0111 0.222 Uiso 0.5 1 calc R U P B -1
H92B H 0.1949 0.3471 0.0258 0.222 Uiso 0.5 1 calc R U P B -1
C93 C 0.4372(5) 0.4699(4) -0.0365(4) 0.0810(18) Uani 0.5 1 d D . P C -1
H93A H 0.4789 0.4491 -0.0867 0.097 Uiso 0.5 1 calc R U P C -1
H93B H 0.3801 0.5218 -0.0525 0.097 Uiso 0.5 1 calc R U P C -1
C94 C 0.7549(6) 0.6579(5) -0.0355(5) 0.134(4) Uani 0.5 1 d D . P D -1
H94A H 0.8127 0.6039 -0.0406 0.161 Uiso 0.5 1 calc R U P D -1
H94B H 0.7328 0.6600 0.0233 0.161 Uiso 0.5 1 calc R U P D -1
Cl3 Cl 0.09812(15) 0.26538(11) 0.03636(12) 0.0943(5) Uani 0.5 1 d D . P B -1
Cl4 Cl 0.25304(19) 0.23144(15) 0.12650(13) 0.0934(6) Uani 0.5 1 d D . P B -1
Cl5 Cl 0.5096(14) 0.5000(12) 0.0080(8) 0.1029(15) Uani 0.5 1 d D . P C -1
Cl6 Cl 0.39079(16) 0.38693(11) 0.03131(11) 0.0858(5) Uani 0.5 1 d D . P C -1
Cl7 Cl 0.65845(18) 0.6532(2) -0.0698(2) 0.1494(11) Uani 0.5 1 d D . P D -1
Cl8 Cl 0.7936(3) 0.7472(3) -0.0887(5) 0.245(3) Uani 0.5 1 d D . P D -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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O1 . . 1.9862(13) y
Mg1 O2 . . 1.9940(13) y
Mg1 N2 . . 2.0406(15) y
Mg1 N1 . . 2.0559(15) y
Mg1 Mg2 . . 3.0122(8) y
Mg2 O1 . . 1.9700(13) y
Mg2 O2 . . 1.9845(13) y
Mg2 N4 . . 2.0172(16) y
Mg2 N3 . . 2.0281(16) y
O1 C71 . . 1.362(2) y
O2 C77 . . 1.357(2) y
N1 C2 . . 1.317(2) y
N1 C21 . . 1.479(2) y
N2 C4 . . 1.337(2) y
N2 C6 . . 1.484(2) y
N3 C39 . . 1.329(2) y
N3 C41 . . 1.473(2) y
N4 C36 . . 1.326(2) y
N4 C56 . . 1.483(2) y
C1 C2 . . 1.515(2) y
C1 H1a . . 0.9600 ?
C1 H1b . . 0.9600 ?
C1 H1c . . 0.9600 ?
C2 C3 . . 1.405(3) y
C3 C4 . . 1.405(3) y
C3 H3 . . 0.9300 ?
C4 C5 . . 1.515(3) y
C5 H5a . . 0.9600 ?
C5 H5b . . 0.9600 ?
C5 H5c . . 0.9600 ?
C6 C7 . . 1.511(3) y
C6 H6a . . 0.9700 ?
C6 H6b . . 0.9700 ?
C7 C8 . . 1.409(3) y
C7 C20 . . 1.418(3) y
C8 C9 . . 1.434(3) y
C8 C13 . . 1.435(3) y
C9 C10 . . 1.356(3) y
C9 H9 . . 0.9300 ?
C10 C11 . . 1.409(4) y
C10 H10 . . 0.9300 ?
C11 C12 . . 1.362(3) y
C11 H11 . . 0.9300 ?
C12 C13 . . 1.425(3) y
C12 H12 . . 0.9300 ?
C13 C14 . . 1.390(3) y
C14 C15 . . 1.389(3) y
C14 H14 . . 0.9300 ?
C15 C16 . . 1.430(3) y
C15 C20 . . 1.436(3) y
C16 C17 . . 1.352(4) y
C16 H16 . . 0.9300 ?
C17 C18 . . 1.409(4) y
C17 H17 . . 0.9300 ?
C18 C19 . . 1.356(3) y
C18 H18 . . 0.9300 ?
C19 C20 . . 1.424(3) y
C19 H19 . . 0.9300 ?
C21 C22 . . 1.530(2) y
C21 H21a . . 0.9700 ?
C21 H21b . . 0.9700 ?
C22 C23 . . 1.409(3) y
C22 C35 . . 1.419(2) y
C23 C24 . . 1.435(3) y
C23 C28 . . 1.438(2) y
C24 C25 . . 1.355(3) y
C24 H24 . . 0.9300 ?
C25 C26 . . 1.421(3) y
C25 H25 . . 0.9300 ?
C26 C27 . . 1.346(3) y
C26 H26 . . 0.9300 ?
C27 C28 . . 1.423(3) y
C27 H27 . . 0.9300 ?
C28 C29 . . 1.393(3) y
C29 C30 . . 1.382(3) y
C29 H29 . . 0.9300 ?
C30 C31 . . 1.429(3) y
C30 C35 . . 1.445(2) y
C31 C32 . . 1.351(3) y
C31 H31 . . 0.9300 ?
C32 C33 . . 1.410(3) y
C32 H32 . . 0.9300 ?
C33 C34 . . 1.366(3) y
C33 H33 . . 0.9300 ?
C34 C35 . . 1.427(3) y
C34 H34 . . 0.9300 ?
C36 C38 . . 1.403(3) y
C36 C37 . . 1.507(3) y
C37 H37a . . 0.9600 ?
C37 H37b . . 0.9600 ?
C37 H37c . . 0.9600 ?
C38 C39 . . 1.406(3) y
C38 H38 . . 0.9300 ?
C39 C40 . . 1.509(3) y
C40 H40a . . 0.9600 ?
C40 H40b . . 0.9600 ?
C40 H40c . . 0.9600 ?
C41 C42 . . 1.531(3) y
C41 H41a . . 0.9700 ?
C41 H41b . . 0.9700 ?
C42 C43 . . 1.410(3) y
C42 C55 . . 1.419(2) y
C43 C48 . . 1.437(3) y
C43 C44 . . 1.438(3) y
C44 C45 . . 1.354(3) y
C44 H44 . . 0.9300 ?
C45 C46 . . 1.414(3) y
C45 H45 . . 0.9300 ?
C46 C47 . . 1.354(3) y
C46 H46 . . 0.9300 ?
C47 C48 . . 1.426(3) y
C47 H47 . . 0.9300 ?
C48 C49 . . 1.396(3) y
C49 C50 . . 1.379(3) y
C49 H49 . . 0.9300 ?
C50 C55 . . 1.438(3) y
C50 C51 . . 1.439(3) y
C51 C52 . . 1.354(3) y
C51 H51 . . 0.9300 ?
C52 C53 . . 1.411(3) y
C52 H52 . . 0.9300 ?
C53 C54 . . 1.363(3) y
C53 H53 . . 0.9300 ?
C54 C55 . . 1.430(3) y
C54 H54 . . 0.9300 ?
C56 C57 . . 1.530(3) y
C56 H56a . . 0.9700 ?
C56 H56b . . 0.9700 ?
C57 C58 . . 1.402(3) y
C57 C70 . . 1.420(3) y
C58 C59 . . 1.423(3) y
C58 C63 . . 1.446(3) y
C59 C60 . . 1.358(3) y
C59 H59 . . 0.9300 ?
C60 C61 . . 1.419(3) y
C60 H60 . . 0.9300 ?
C61 C62 . . 1.345(4) y
C61 H61 . . 0.9300 ?
C62 C63 . . 1.426(3) y
C62 H62 . . 0.9300 ?
C63 C64 . . 1.393(3) y
C64 C65 . . 1.380(3) y
C64 H64 . . 0.9300 ?
C65 C66 . . 1.436(3) y
C65 C70 . . 1.436(3) y
C66 C67 . . 1.343(4) y
C66 H66 . . 0.9300 ?
C67 C68 . . 1.409(4) y
C67 H67 . . 0.9300 ?
C68 C69 . . 1.362(3) y
C68 H68 . . 0.9300 ?
C69 C70 . . 1.428(3) y
C69 H69 . . 0.9300 ?
C71 C76 . . 1.387(3) y
C71 C72 . . 1.393(2) y
C72 C73 . . 1.383(3) y
C72 H72a . . 0.9300 ?
C73 C74 . . 1.374(3) y
C73 H73a . . 0.9300 ?
C74 C75 . . 1.375(3) y
C74 H74a . . 0.9300 ?
C75 C76 . . 1.385(3) y
C75 H75a . . 0.9300 ?
C76 H76a . . 0.9300 ?
C77 C78 . . 1.389(3) y
C77 C82 . . 1.395(3) y
C78 C79 . . 1.383(3) y
C78 H78a . . 0.9300 ?
C79 C80 . . 1.376(3) y
C79 H79a . . 0.9300 ?
C80 C81 . . 1.378(3) y
C80 H80a . . 0.9300 ?
C81 C82 . . 1.387(3) y
C81 H81a . . 0.9300 ?
C82 H82a . . 0.9300 ?
C91 Cl2b . . 1.723(6) y
C91 Cl1 . . 1.736(4) y
C91 Cl2 . . 1.774(5) y
C91 Cl1b . . 1.783(6) y
C91 H91a . . 0.9700 ?
C91 H91b . . 0.9700 ?
C91 H91c . . 0.9700 ?
C91 H91d . . 0.9700 ?
C92 Cl4 . . 1.716(6) y
C92 Cl3 . . 1.720(6) y
C92 H92a . . 0.9700 ?
C92 H92b . . 0.9700 ?
C93 Cl5 . . 1.732(6) y
C93 Cl6 . . 1.734(5) y
C93 H93a . . 0.9700 ?
C93 H93b . . 0.9700 ?
C94 Cl7 . . 1.691(6) y
C94 Cl8 . . 1.699(6) y
C94 H94a . . 0.9700 ?
C94 H94b . . 0.9700 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 MG1 O2 . . . 80.65(5) y
O1 MG1 N2 . . . 136.41(6) y
O2 MG1 N2 . . . 125.91(6) y
O1 MG1 N1 . . . 105.06(6) y
O2 MG1 N1 . . . 113.71(6) y
N2 MG1 N1 . . . 94.88(6) y
O1 MG1 MG2 . . . 40.21(4) y
O2 MG1 MG2 . . . 40.67(4) y
N2 MG1 MG2 . . . 152.60(5) y
N1 MG1 MG2 . . . 112.39(5) y
O1 MG2 O2 . . . 81.29(5) y
O1 MG2 N4 . . . 116.22(6) y
O2 MG2 N4 . . . 129.84(6) y
O1 MG2 N3 . . . 123.80(6) y
O2 MG2 N3 . . . 113.20(6) y
N4 MG2 N3 . . . 95.67(6) y
O1 MG2 MG1 . . . 40.61(4) y
O2 MG2 MG1 . . . 40.91(4) y
N4 MG2 MG1 . . . 138.76(5) y
N3 MG2 MG1 . . . 125.46(5) y
C71 O1 MG2 . . . 131.62(11) y
C71 O1 MG1 . . . 128.46(11) y
MG2 O1 MG1 . . . 99.17(6) y
C77 O2 MG2 . . . 130.60(11) y
C77 O2 MG1 . . . 130.37(11) y
MG2 O2 MG1 . . . 98.42(6) y
C2 N1 C21 . . . 119.03(15) y
C2 N1 MG1 . . . 123.18(12) y
C21 N1 MG1 . . . 116.29(12) y
C4 N2 C6 . . . 115.28(15) y
C4 N2 MG1 . . . 121.38(12) y
C6 N2 MG1 . . . 123.34(12) y
C39 N3 C41 . . . 118.78(16) y
C39 N3 MG2 . . . 122.19(13) y
C41 N3 MG2 . . . 118.05(12) y
C36 N4 C56 . . . 120.24(16) y
C36 N4 MG2 . . . 122.18(13) y
C56 N4 MG2 . . . 116.14(12) y
C2 C1 H1A . . . 109.5 ?
C2 C1 H1B . . . 109.5 ?
H1A C1 H1B . . . 109.5 ?
C2 C1 H1C . . . 109.5 ?
H1A C1 H1C . . . 109.5 ?
H1B C1 H1C . . . 109.5 ?
N1 C2 C3 . . . 123.28(16) y
N1 C2 C1 . . . 121.08(17) y
C3 C2 C1 . . . 115.63(17) y
C4 C3 C2 . . . 130.76(17) y
C4 C3 H3 . . . 114.6 ?
C2 C3 H3 . . . 114.6 ?
N2 C4 C3 . . . 125.18(16) y
N2 C4 C5 . . . 120.11(16) y
C3 C4 C5 . . . 114.63(16) y
C4 C5 H5A . . . 109.5 ?
C4 C5 H5B . . . 109.5 ?
H5A C5 H5B . . . 109.5 ?
C4 C5 H5C . . . 109.5 ?
H5A C5 H5C . . . 109.5 ?
H5B C5 H5C . . . 109.5 ?
N2 C6 C7 . . . 113.60(15) y
N2 C6 H6A . . . 108.8 ?
C7 C6 H6A . . . 108.8 ?
N2 C6 H6B . . . 108.8 ?
C7 C6 H6B . . . 108.8 ?
H6A C6 H6B . . . 107.7 ?
C8 C7 C20 . . . 119.84(18) y
C8 C7 C6 . . . 119.07(17) y
C20 C7 C6 . . . 120.85(19) y
C7 C8 C9 . . . 122.45(19) y
C7 C8 C13 . . . 120.07(18) y
C9 C8 C13 . . . 117.5(2) y
C10 C9 C8 . . . 121.2(2) y
C10 C9 H9 . . . 119.4 ?
C8 C9 H9 . . . 119.4 ?
C9 C10 C11 . . . 120.9(2) y
C9 C10 H10 . . . 119.5 ?
C11 C10 H10 . . . 119.5 ?
C12 C11 C10 . . . 120.4(2) y
C12 C11 H11 . . . 119.8 ?
C10 C11 H11 . . . 119.8 ?
C11 C12 C13 . . . 120.6(2) y
C11 C12 H12 . . . 119.7 ?
C13 C12 H12 . . . 119.7 ?
C14 C13 C12 . . . 121.3(2) y
C14 C13 C8 . . . 119.3(2) y
C12 C13 C8 . . . 119.4(2) y
C15 C14 C13 . . . 121.67(19) y
C15 C14 H14 . . . 119.2 ?
C13 C14 H14 . . . 119.2 ?
C14 C15 C16 . . . 121.1(2) y
C14 C15 C20 . . . 119.82(18) y
C16 C15 C20 . . . 119.1(2) y
C17 C16 C15 . . . 121.0(2) y
C17 C16 H16 . . . 119.5 ?
C15 C16 H16 . . . 119.5 ?
C16 C17 C18 . . . 120.2(2) y
C16 C17 H17 . . . 119.9 ?
C18 C17 H17 . . . 119.9 ?
C19 C18 C17 . . . 120.7(2) y
C19 C18 H18 . . . 119.6 ?
C17 C18 H18 . . . 119.6 ?
C18 C19 C20 . . . 121.8(2) y
C18 C19 H19 . . . 119.1 ?
C20 C19 H19 . . . 119.1 ?
C7 C20 C19 . . . 123.54(19) y
C7 C20 C15 . . . 119.30(19) y
C19 C20 C15 . . . 117.16(18) y
N1 C21 C22 . . . 120.06(15) y
N1 C21 H21A . . . 107.3 ?
C22 C21 H21A . . . 107.3 ?
N1 C21 H21B . . . 107.3 ?
C22 C21 H21B . . . 107.3 ?
H21A C21 H21B . . . 106.9 ?
C23 C22 C35 . . . 119.72(16) y
C23 C22 C21 . . . 121.89(15) y
C35 C22 C21 . . . 118.30(16) y
C22 C23 C24 . . . 123.15(16) y
C22 C23 C28 . . . 120.22(16) y
C24 C23 C28 . . . 116.58(17) y
C25 C24 C23 . . . 122.02(18) y
C25 C24 H24 . . . 119.0 ?
C23 C24 H24 . . . 119.0 ?
C24 C25 C26 . . . 120.42(19) y
C24 C25 H25 . . . 119.8 ?
C26 C25 H25 . . . 119.8 ?
C27 C26 C25 . . . 120.0(2) y
C27 C26 H26 . . . 120.0 ?
C25 C26 H26 . . . 120.0 ?
C26 C27 C28 . . . 121.43(19) y
C26 C27 H27 . . . 119.3 ?
C28 C27 H27 . . . 119.3 ?
C29 C28 C27 . . . 121.27(17) y
C29 C28 C23 . . . 119.21(17) y
C27 C28 C23 . . . 119.51(17) y
C30 C29 C28 . . . 121.74(17) y
C30 C29 H29 . . . 119.1 ?
C28 C29 H29 . . . 119.1 ?
C29 C30 C31 . . . 120.77(17) y
C29 C30 C35 . . . 119.91(16) y
C31 C30 C35 . . . 119.32(17) y
C32 C31 C30 . . . 121.40(18) y
C32 C31 H31 . . . 119.3 ?
C30 C31 H31 . . . 119.3 ?
C31 C32 C33 . . . 120.11(18) y
C31 C32 H32 . . . 119.9 ?
C33 C32 H32 . . . 119.9 ?
C34 C33 C32 . . . 120.5(2) y
C34 C33 H33 . . . 119.8 ?
C32 C33 H33 . . . 119.8 ?
C33 C34 C35 . . . 122.28(19) y
C33 C34 H34 . . . 118.9 ?
C35 C34 H34 . . . 118.9 ?
C22 C35 C34 . . . 124.38(16) y
C22 C35 C30 . . . 119.17(16) y
C34 C35 C30 . . . 116.43(16) y
N4 C36 C38 . . . 123.65(18) y
N4 C36 C37 . . . 120.93(18) y
C38 C36 C37 . . . 115.43(18) y
C36 C37 H37A . . . 109.5 ?
C36 C37 H37B . . . 109.5 ?
H37A C37 H37B . . . 109.5 ?
C36 C37 H37C . . . 109.5 ?
H37A C37 H37C . . . 109.5 ?
H37B C37 H37C . . . 109.5 ?
C36 C38 C39 . . . 131.21(19) y
C36 C38 H38 . . . 114.4 ?
C39 C38 H38 . . . 114.4 ?
N3 C39 C38 . . . 123.65(18) y
N3 C39 C40 . . . 120.76(19) y
C38 C39 C40 . . . 115.58(19) y
C39 C40 H40A . . . 109.5 ?
C39 C40 H40B . . . 109.5 ?
H40A C40 H40B . . . 109.5 ?
C39 C40 H40C . . . 109.5 ?
H40A C40 H40C . . . 109.5 ?
H40B C40 H40C . . . 109.5 ?
N3 C41 C42 . . . 119.93(16) y
N3 C41 H41A . . . 107.3 ?
C42 C41 H41A . . . 107.3 ?
N3 C41 H41B . . . 107.3 ?
C42 C41 H41B . . . 107.3 ?
H41A C41 H41B . . . 106.9 ?
C43 C42 C55 . . . 119.43(17) y
C43 C42 C41 . . . 123.04(17) y
C55 C42 C41 . . . 117.52(16) y
C42 C43 C48 . . . 119.90(17) y
C42 C43 C44 . . . 123.59(18) y
C48 C43 C44 . . . 116.46(18) y
C45 C44 C43 . . . 121.8(2) y
C45 C44 H44 . . . 119.1 ?
C43 C44 H44 . . . 119.1 ?
C44 C45 C46 . . . 121.1(2) y
C44 C45 H45 . . . 119.5 ?
C46 C45 H45 . . . 119.5 ?
C47 C46 C45 . . . 119.6(2) y
C47 C46 H46 . . . 120.2 ?
C45 C46 H46 . . . 120.2 ?
C46 C47 C48 . . . 121.5(2) y
C46 C47 H47 . . . 119.3 ?
C48 C47 H47 . . . 119.3 ?
C49 C48 C47 . . . 120.90(19) y
C49 C48 C43 . . . 119.57(18) y
C47 C48 C43 . . . 119.52(19) y
C50 C49 C48 . . . 121.30(18) y
C50 C49 H49 . . . 119.4 ?
C48 C49 H49 . . . 119.4 ?
C49 C50 C55 . . . 120.09(17) y
C49 C50 C51 . . . 120.76(18) y
C55 C50 C51 . . . 119.16(18) y
C52 C51 C50 . . . 121.21(19) y
C52 C51 H51 . . . 119.4 ?
C50 C51 H51 . . . 119.4 ?
C51 C52 C53 . . . 120.01(19) y
C51 C52 H52 . . . 120.0 ?
C53 C52 H52 . . . 120.0 ?
C54 C53 C52 . . . 120.7(2) y
C54 C53 H53 . . . 119.6 ?
C52 C53 H53 . . . 119.6 ?
C53 C54 C55 . . . 122.09(19) y
C53 C54 H54 . . . 119.0 ?
C55 C54 H54 . . . 119.0 ?
C42 C55 C54 . . . 123.70(17) y
C42 C55 C50 . . . 119.50(17) y
C54 C55 C50 . . . 116.79(17) y
N4 C56 C57 . . . 118.51(16) y
N4 C56 H56A . . . 107.7 ?
C57 C56 H56A . . . 107.7 ?
N4 C56 H56B . . . 107.7 ?
C57 C56 H56B . . . 107.7 ?
H56A C56 H56B . . . 107.1 ?
C58 C57 C70 . . . 119.86(18) y
C58 C57 C56 . . . 119.92(18) y
C70 C57 C56 . . . 120.11(19) y
C57 C58 C59 . . . 123.52(19) y
C57 C58 C63 . . . 120.03(19) y
C59 C58 C63 . . . 116.4(2) y
C60 C59 C58 . . . 122.3(2) y
C60 C59 H59 . . . 118.8 ?
C58 C59 H59 . . . 118.8 ?
C59 C60 C61 . . . 120.4(2) y
C59 C60 H60 . . . 119.8 ?
C61 C60 H60 . . . 119.8 ?
C62 C61 C60 . . . 120.1(2) y
C62 C61 H61 . . . 120.0 ?
C60 C61 H61 . . . 120.0 ?
C61 C62 C63 . . . 121.3(2) y
C61 C62 H62 . . . 119.3 ?
C63 C62 H62 . . . 119.3 ?
C64 C63 C62 . . . 121.9(2) y
C64 C63 C58 . . . 118.7(2) y
C62 C63 C58 . . . 119.4(2) y
C65 C64 C63 . . . 122.2(2) y
C65 C64 H64 . . . 118.9 ?
C63 C64 H64 . . . 118.9 ?
C64 C65 C66 . . . 121.2(2) y
C64 C65 C70 . . . 119.7(2) y
C66 C65 C70 . . . 119.1(2) y
C67 C66 C65 . . . 121.9(2) y
C67 C66 H66 . . . 119.1 ?
C65 C66 H66 . . . 119.1 ?
C66 C67 C68 . . . 119.5(2) y
C66 C67 H67 . . . 120.2 ?
C68 C67 H67 . . . 120.2 ?
C69 C68 C67 . . . 120.8(2) y
C69 C68 H68 . . . 119.6 ?
C67 C68 H68 . . . 119.6 ?
C68 C69 C70 . . . 122.3(2) y
C68 C69 H69 . . . 118.8 ?
C70 C69 H69 . . . 118.8 ?
C57 C70 C69 . . . 124.31(19) y
C57 C70 C65 . . . 119.4(2) y
C69 C70 C65 . . . 116.29(19) y
O1 C71 C76 . . . 121.08(16) y
O1 C71 C72 . . . 120.29(16) y
C76 C71 C72 . . . 118.63(17) y
C73 C72 C71 . . . 120.35(18) y
C73 C72 H72A . . . 119.8 ?
C71 C72 H72A . . . 119.8 ?
C74 C73 C72 . . . 120.58(19) y
C74 C73 H73A . . . 119.7 ?
C72 C73 H73A . . . 119.7 ?
C73 C74 C75 . . . 119.5(2) y
C73 C74 H74A . . . 120.3 ?
C75 C74 H74A . . . 120.3 ?
C74 C75 C76 . . . 120.6(2) y
C74 C75 H75A . . . 119.7 ?
C76 C75 H75A . . . 119.7 ?
C75 C76 C71 . . . 120.36(19) y
C75 C76 H76A . . . 119.8 ?
C71 C76 H76A . . . 119.8 ?
O2 C77 C78 . . . 121.02(17) y
O2 C77 C82 . . . 120.42(17) y
C78 C77 C82 . . . 118.56(18) y
C79 C78 C77 . . . 120.3(2) y
C79 C78 H78A . . . 119.8 ?
C77 C78 H78A . . . 119.8 ?
C80 C79 C78 . . . 121.1(2) y
C80 C79 H79A . . . 119.5 ?
C78 C79 H79A . . . 119.5 ?
C79 C80 C81 . . . 119.0(2) y
C79 C80 H80A . . . 120.5 ?
C81 C80 H80A . . . 120.5 ?
C80 C81 C82 . . . 120.8(2) y
C80 C81 H81A . . . 119.6 ?
C82 C81 H81A . . . 119.6 ?
C81 C82 C77 . . . 120.2(2) y
C81 C82 H82A . . . 119.9 ?
C77 C82 H82A . . . 119.9 ?
CL1 C91 CL2 . . . 112.0(3) y
CL2B C91 CL1B . . . 111.5(4) y
CL1 C91 H91A . . . 109.2 ?
CL2 C91 H91A . . . 109.2 ?
CL1 C91 H91B . . . 109.2 ?
CL2 C91 H91B . . . 109.2 ?
H91A C91 H91B . . . 107.9 ?
CL2B C91 H91C . . . 109.3 ?
CL1B C91 H91C . . . 109.3 ?
CL2B C91 H91D . . . 109.3 ?
CL1B C91 H91D . . . 109.3 ?
H91C C91 H91D . . . 108.0 ?
CL4 C92 CL3 . . . 112.4(4) y
CL4 C92 H92A . . . 109.1 ?
CL3 C92 H92A . . . 109.1 ?
CL4 C92 H92B . . . 109.1 ?
CL3 C92 H92B . . . 109.1 ?
H92A C92 H92B . . . 107.9 ?
CL5 C93 CL6 . . . 112.2(5) y
CL5 C93 H93A . . . 109.2 ?
CL6 C93 H93A . . . 109.2 ?
CL5 C93 H93B . . . 109.2 ?
CL6 C93 H93B . . . 109.2 ?
H93A C93 H93B . . . 107.9 ?
CL7 C94 CL8 . . . 113.4(4) y
CL7 C94 H94A . . . 108.9 ?
CL8 C94 H94A . . . 108.9 ?
CL7 C94 H94B . . . 108.9 ?
CL8 C94 H94B . . . 108.9 ?
H94A C94 H94B . . . 107.7 ?




_database_code_depnum_ccdc_archive 'CCDC 972597'


data_TODD38

_vrf_PLAT243_TODD38              
;
RESPONSE:
Carbon atom of disordered CH2Cl2 solvent.
;

_vrf_PLAT906_TODD38              
;
RESPONSE:
K is always higher for reflections with low resolution, but here more
than usual. The reason for this is not clear. No indication of twinning 
(including use of TWINROTMAT) was observed.
;



_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H84 Mg2 N4 O2, C Cl2'
_chemical_formula_sum            'C29.50 H43 Cl Mg N2 O'
_chemical_formula_weight         501.42
_chemical_compound_source        'Synthesized by the authors. See text'

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_symmetry_space_group_name_H-M   P21/n
_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                   15.0133(8)
_cell_length_b                   17.0252(9)
_cell_length_c                   22.8695(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.436(2)
_cell_angle_gamma                90
_cell_volume                     5708.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      71.79

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.567
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2012)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equiped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 110.0 degree
scan in 110 frames over three different parts of the reciprocal space
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            80320
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.230
_diffrn_reflns_theta_max         71.988
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11142
_reflns_number_gt                9945
_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       'APEX2  (Bruker AXS, 0)'
_computing_cell_refinement       'SAINT V8.30C(Bruker AXS, )'
_computing_data_reduction        'SAINT V8.30C(Bruker AXS, )'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'

_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)+(0.0807P)²+4.2557P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11142
_refine_ls_number_parameters     663
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.140
_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 0.56453(4) 0.84256(4) 0.25589(3) 0.02754(15) Uani 1 1 d . . . . .
Mg2 Mg 0.44422(4) 0.97850(4) 0.26508(3) 0.02667(15) Uani 1 1 d . . . . .
N1 N 0.64779(11) 0.80777(10) 0.19919(7) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.62404(11) 0.76135(9) 0.31816(7) 0.0287(3) Uani 1 1 d . . . . .
N11 N 0.36437(11) 1.01751(10) 0.32233(7) 0.0306(3) Uani 1 1 d . . . . .
N12 N 0.38509(11) 1.05801(9) 0.20133(7) 0.0291(3) Uani 1 1 d . . . . .
O1 O 0.57343(9) 0.95731(8) 0.26846(6) 0.0299(3) Uani 1 1 d . . . . .
O2 O 0.43490(9) 0.86331(8) 0.25201(6) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.80969(15) 0.79806(14) 0.18924(11) 0.0403(5) Uani 1 1 d . . . . .
H1A H 0.8016 0.7584 0.1587 0.060 Uiso 1 1 calc R U . . .
H1B H 0.8679 0.7912 0.2160 0.060 Uiso 1 1 calc R U . . .
H1C H 0.8071 0.8491 0.1710 0.060 Uiso 1 1 calc R U . . .
C2 C 0.73427(14) 0.79096(12) 0.22406(10) 0.0324(4) Uani 1 1 d . . . . .
C3 C 0.76435(13) 0.76539(12) 0.28374(10) 0.0327(4) Uani 1 1 d . . . . .
H3 H 0.8272 0.7614 0.2972 0.039 Uiso 1 1 calc R U . . .
C4 C 0.71229(13) 0.74522(11) 0.32552(9) 0.0308(4) Uani 1 1 d . . . . .
C5 C 0.76262(15) 0.70026(13) 0.37987(10) 0.0380(5) Uani 1 1 d . . . . .
H5A H 0.7533 0.7256 0.4156 0.057 Uiso 1 1 calc R U . . .
H5B H 0.8266 0.6993 0.3800 0.057 Uiso 1 1 calc R U . . .
H5C H 0.7398 0.6475 0.3784 0.057 Uiso 1 1 calc R U . . .
C6 C 0.57479(14) 0.72989(11) 0.36133(9) 0.0317(4) Uani 1 1 d . . . . .
H6A H 0.5187 0.7597 0.3573 0.038 Uiso 1 1 calc R U . . .
H6B H 0.6111 0.7406 0.4010 0.038 Uiso 1 1 calc R U . . .
C7 C 0.54941(13) 0.64267(11) 0.35899(9) 0.0299(4) Uani 1 1 d . . . . .
C8 C 0.55503(13) 0.58981(11) 0.31238(9) 0.0302(4) Uani 1 1 d . . . . .
C9 C 0.52885(14) 0.51192(12) 0.31762(9) 0.0347(4) Uani 1 1 d . . . . .
H9 H 0.5338 0.4769 0.2872 0.042 Uiso 1 1 calc R U . . .
C10 C 0.49589(14) 0.48413(12) 0.36574(10) 0.0364(5) Uani 1 1 d . . . . .
C11 C 0.48842(14) 0.53733(13) 0.41029(10) 0.0364(4) Uani 1 1 d . . . . .
H11 H 0.4655 0.5204 0.4428 0.044 Uiso 1 1 calc R U . . .
C12 C 0.51430(14) 0.61542(12) 0.40756(9) 0.0338(4) Uani 1 1 d . . . . .
C13 C 0.50084(19) 0.67023(14) 0.45678(11) 0.0461(6) Uani 1 1 d . . . . .
H13A H 0.4706 0.6428 0.4836 0.069 Uiso 1 1 calc R U . . .
H13B H 0.4643 0.7142 0.4396 0.069 Uiso 1 1 calc R U . . .
H13C H 0.5591 0.6887 0.4784 0.069 Uiso 1 1 calc R U . . .
C14 C 0.58484(15) 0.61095(12) 0.25545(9) 0.0341(4) Uani 1 1 d . . . . .
H14A H 0.5809 0.5654 0.2303 0.051 Uiso 1 1 calc R U . . .
H14B H 0.6467 0.6295 0.2650 0.051 Uiso 1 1 calc R U . . .
H14C H 0.5459 0.6514 0.2348 0.051 Uiso 1 1 calc R U . . .
C15 C 0.46788(19) 0.39934(14) 0.36892(12) 0.0497(6) Uani 1 1 d . . . . .
H15A H 0.4287 0.3844 0.3316 0.074 Uiso 1 1 calc R U . . .
H15B H 0.4359 0.3930 0.4007 0.074 Uiso 1 1 calc R U . . .
H15C H 0.5212 0.3666 0.3764 0.074 Uiso 1 1 calc R U . . .
C16 C 0.62256(15) 0.82151(13) 0.13394(9) 0.0366(5) Uani 1 1 d . . . . .
H16A H 0.6724 0.8051 0.1159 0.044 Uiso 1 1 calc R U . . .
H16B H 0.6126 0.8772 0.1264 0.044 Uiso 1 1 calc R U . . .
C17 C 0.53688(15) 0.77667(12) 0.10528(9) 0.0338(4) Uani 1 1 d . . . . .
C18 C 0.54218(16) 0.69567(13) 0.09503(9) 0.0364(5) Uani 1 1 d . . . . .
C19 C 0.46472(17) 0.65545(13) 0.06615(9) 0.0398(5) Uani 1 1 d . . . . .
H19 H 0.4686 0.6016 0.0601 0.048 Uiso 1 1 calc R U . . .
C20 C 0.38181(16) 0.69296(14) 0.04598(9) 0.0393(5) Uani 1 1 d . . . . .
C21 C 0.37722(16) 0.77286(14) 0.05713(9) 0.0381(5) Uani 1 1 d . . . . .
H21 H 0.3220 0.7989 0.0445 0.046 Uiso 1 1 calc R U . . .
C22 C 0.45317(15) 0.81502(13) 0.08675(9) 0.0349(4) Uani 1 1 d . . . . .
C23 C 0.44423(17) 0.90239(13) 0.09595(11) 0.0424(5) Uani 1 1 d . . . . .
H23A H 0.3811 0.9172 0.0849 0.064 Uiso 1 1 calc R U . . .
H23B H 0.4781 0.9304 0.0715 0.064 Uiso 1 1 calc R U . . .
H23C H 0.4678 0.9151 0.1373 0.064 Uiso 1 1 calc R U . . .
C24 C 0.63101(17) 0.65197(15) 0.11331(11) 0.0448(5) Uani 1 1 d . . . . .
H24A H 0.6734 0.6711 0.0907 0.067 Uiso 1 1 calc R U . . .
H24B H 0.6207 0.5969 0.1056 0.067 Uiso 1 1 calc R U . . .
H24C H 0.6555 0.6600 0.1552 0.067 Uiso 1 1 calc R U . . .
C25 C 0.30070(19) 0.64870(16) 0.01099(11) 0.0500(6) Uani 1 1 d . . . . .
H25A H 0.3102 0.6372 -0.0283 0.075 Uiso 1 1 calc R U . . .
H25B H 0.2468 0.6802 0.0077 0.075 Uiso 1 1 calc R U . . .
H25C H 0.2935 0.6005 0.0313 0.075 Uiso 1 1 calc R U . . .
C31 C 0.20326(16) 1.03009(14) 0.33337(11) 0.0442(5) Uani 1 1 d . . . . .
H31A H 0.2091 0.9825 0.3564 0.066 Uiso 1 1 calc R U . . .
H31B H 0.1445 1.0314 0.3066 0.066 Uiso 1 1 calc R U . . .
H31C H 0.2094 1.0745 0.3598 0.066 Uiso 1 1 calc R U . . .
C32 C 0.27754(14) 1.03297(12) 0.29730(10) 0.0326(4) Uani 1 1 d . . . . .
C33 C 0.24601(14) 1.05338(12) 0.23662(10) 0.0332(4) Uani 1 1 d . . . . .
H33 H 0.1830 1.0550 0.2234 0.040 Uiso 1 1 calc R U . . .
C34 C 0.29643(14) 1.07161(11) 0.19331(9) 0.0312(4) Uani 1 1 d . . . . .
C35 C 0.24383(15) 1.10959(14) 0.13646(10) 0.0404(5) Uani 1 1 d . . . . .
H35A H 0.2712 1.1592 0.1307 0.061 Uiso 1 1 calc R U . . .
H35B H 0.1818 1.1178 0.1396 0.061 Uiso 1 1 calc R U . . .
H35C H 0.2451 1.0759 0.1030 0.061 Uiso 1 1 calc R U . . .
C36 C 0.43147(14) 1.08633(12) 0.15524(9) 0.0330(4) Uani 1 1 d . . . . .
H36A H 0.3970 1.0677 0.1169 0.040 Uiso 1 1 calc R U . . .
H36B H 0.4906 1.0609 0.1620 0.040 Uiso 1 1 calc R U . . .
C37 C 0.44720(13) 1.17409(12) 0.14885(9) 0.0316(4) Uani 1 1 d . . . . .
C38 C 0.44133(13) 1.23257(12) 0.19123(9) 0.0319(4) Uani 1 1 d . . . . .
C39 C 0.45746(14) 1.31089(13) 0.17762(10) 0.0367(5) Uani 1 1 d . . . . .
H39 H 0.4525 1.3496 0.2055 0.044 Uiso 1 1 calc R U . . .
C40 C 0.48032(15) 1.33301(13) 0.12469(11) 0.0420(5) Uani 1 1 d . . . . .
C41 C 0.48747(16) 1.27501(15) 0.08411(11) 0.0432(5) Uani 1 1 d . . . . .
H41 H 0.5032 1.2887 0.0483 0.052 Uiso 1 1 calc R U . . .
C42 C 0.47174(15) 1.19647(13) 0.09518(10) 0.0374(5) Uani 1 1 d . . . . .
C43 C 0.4827(2) 1.13630(16) 0.04912(11) 0.0523(6) Uani 1 1 d . . . . .
H43A H 0.5058 1.1612 0.0178 0.078 Uiso 1 1 calc R U . . .
H43B H 0.4246 1.1128 0.0325 0.078 Uiso 1 1 calc R U . . .
H43C H 0.5247 1.0964 0.0676 0.078 Uiso 1 1 calc R U . . .
C44 C 0.41931(15) 1.21666(12) 0.25176(9) 0.0353(4) Uani 1 1 d . . . . .
H44A H 0.3572 1.1994 0.2463 0.053 Uiso 1 1 calc R U . . .
H44B H 0.4275 1.2639 0.2752 0.053 Uiso 1 1 calc R U . . .
H44C H 0.4592 1.1766 0.2721 0.053 Uiso 1 1 calc R U . . .
C45 C 0.4986(2) 1.41852(15) 0.11227(15) 0.0579(7) Uani 1 1 d . . . . .
H45A H 0.4626 1.4333 0.0739 0.087 Uiso 1 1 calc R U . . .
H45B H 0.5621 1.4252 0.1123 0.087 Uiso 1 1 calc R U . . .
H45C H 0.4827 1.4510 0.1427 0.087 Uiso 1 1 calc R U . . .
C46 C 0.39005(15) 1.00914(13) 0.38782(9) 0.0366(5) Uani 1 1 d . . . . .
H46A H 0.3952 0.9537 0.3979 0.044 Uiso 1 1 calc R U . . .
H46B H 0.3422 1.0312 0.4053 0.044 Uiso 1 1 calc R U . . .
C47 C 0.47938(15) 1.04953(12) 0.41472(9) 0.0347(4) Uani 1 1 d . . . . .
C48 C 0.55909(17) 1.00630(13) 0.43669(9) 0.0385(5) Uani 1 1 d . . . . .
C49 C 0.63810(17) 1.04547(14) 0.46563(10) 0.0431(5) Uani 1 1 d . . . . .
H49 H 0.6905 1.0163 0.4805 0.052 Uiso 1 1 calc R U . . .
C50 C 0.64114(17) 1.12619(15) 0.47291(10) 0.0443(5) Uani 1 1 d . . . . .
C51 C 0.56236(17) 1.16874(13) 0.44848(10) 0.0416(5) Uani 1 1 d . . . . .
H51 H 0.5637 1.2232 0.4512 0.050 Uiso 1 1 calc R U . . .
C52 C 0.48176(16) 1.13167(13) 0.42016(9) 0.0380(5) Uani 1 1 d . . . . .
C53 C 0.39726(17) 1.18052(14) 0.39841(11) 0.0437(5) Uani 1 1 d . . . . .
H53A H 0.4135 1.2351 0.3999 0.066 Uiso 1 1 calc R U . . .
H53B H 0.3547 1.1714 0.4236 0.066 Uiso 1 1 calc R U . . .
H53C H 0.3698 1.1661 0.3580 0.066 Uiso 1 1 calc R U . . .
C54 C 0.56103(19) 0.91804(14) 0.43061(11) 0.0463(6) Uani 1 1 d . . . . .
H54A H 0.5268 0.8945 0.4570 0.069 Uiso 1 1 calc R U . . .
H54B H 0.6230 0.9000 0.4409 0.069 Uiso 1 1 calc R U . . .
H54C H 0.5345 0.9035 0.3900 0.069 Uiso 1 1 calc R U . . .
C55 C 0.7257(2) 1.16618(19) 0.50798(12) 0.0605(7) Uani 1 1 d . . . . .
H55A H 0.7369 1.2133 0.4876 0.091 Uiso 1 1 calc R U . . .
H55B H 0.7770 1.1314 0.5114 0.091 Uiso 1 1 calc R U . . .
H55C H 0.7171 1.1792 0.5472 0.091 Uiso 1 1 calc R U . . .
C60 C 0.65281(14) 1.00538(12) 0.27583(10) 0.0341(4) Uani 1 1 d . . . . .
C61 C 0.68644(15) 1.00742(14) 0.21724(11) 0.0427(5) Uani 1 1 d . . . . .
H61A H 0.7047 0.9556 0.2081 0.064 Uiso 1 1 calc R U . . .
H61B H 0.7375 1.0425 0.2214 0.064 Uiso 1 1 calc R U . . .
H61C H 0.6382 1.0255 0.1854 0.064 Uiso 1 1 calc R U . . .
C62 C 0.72691(15) 0.97102(13) 0.32583(12) 0.0429(5) Uani 1 1 d . . . . .
H62A H 0.7056 0.9702 0.3625 0.064 Uiso 1 1 calc R U . . .
H62B H 0.7808 1.0028 0.3309 0.064 Uiso 1 1 calc R U . . .
H62C H 0.7408 0.9185 0.3155 0.064 Uiso 1 1 calc R U . . .
C63 C 0.62912(14) 1.08844(12) 0.29243(11) 0.0385(5) Uani 1 1 d . . . . .
H63A H 0.5839 1.1103 0.2604 0.058 Uiso 1 1 calc R U . . .
H63B H 0.6829 1.1205 0.2991 0.058 Uiso 1 1 calc R U . . .
H63C H 0.6056 1.0868 0.3283 0.058 Uiso 1 1 calc R U . . .
C70 C 0.35477(13) 0.81530(12) 0.24413(10) 0.0316(4) Uani 1 1 d . . . . .
C71 C 0.28102(14) 0.84908(13) 0.19365(11) 0.0377(5) Uani 1 1 d . . . . .
H71A H 0.2671 0.9018 0.2035 0.056 Uiso 1 1 calc R U . . .
H71B H 0.2270 0.8174 0.1887 0.056 Uiso 1 1 calc R U . . .
H71C H 0.3026 0.8493 0.1571 0.056 Uiso 1 1 calc R U . . .
C72 C 0.37783(14) 0.73224(12) 0.22739(10) 0.0355(4) Uani 1 1 d . . . . .
H72A H 0.4037 0.7340 0.1925 0.053 Uiso 1 1 calc R U . . .
H72B H 0.3233 0.7010 0.2191 0.053 Uiso 1 1 calc R U . . .
H72C H 0.4210 0.7093 0.2600 0.053 Uiso 1 1 calc R U . . .
C73 C 0.32037(14) 0.81406(13) 0.30240(10) 0.0377(5) Uani 1 1 d . . . . .
H73A H 0.3680 0.7955 0.3344 0.057 Uiso 1 1 calc R U . . .
H73B H 0.2686 0.7797 0.2979 0.057 Uiso 1 1 calc R U . . .
H73C H 0.3029 0.8662 0.3114 0.057 Uiso 1 1 calc R U . . .
C100 C 0.7191(2) 0.4996(2) 0.4488(2) 0.121(2) Uani 1 1 d D . . . .
Cl1A Cl 0.7146(3) 0.40132(19) 0.46571(16) 0.1039(12) Uani 0.653(2) 1 d D U P A
1
Cl2A Cl 0.70140(8) 0.55788(7) 0.51587(6) 0.0689(4) Uani 0.653(2) 1 d D . P A 1
Cl1B Cl 0.7037(3) 0.39458(18) 0.46305(16) 0.0379(7) Uani 0.347(2) 1 d D U P A 2
Cl2B Cl 0.8258(2) 0.51957(16) 0.46206(15) 0.1022(13) Uani 0.347(2) 1 d D . 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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O2 . . 1.9612(14) y
Mg1 O1 . . 1.9752(15) y
Mg1 N2 . . 2.0468(17) y
Mg1 N1 . . 2.0718(18) y
Mg1 Mg2 . . 2.9711(9) y
Mg2 O1 . . 1.9583(14) y
Mg2 O2 . . 1.9841(14) y
Mg2 N12 . . 2.0465(17) y
Mg2 N11 . . 2.0660(18) y
N1 C2 . . 1.332(3) y
N1 C16 . . 1.477(3) y
N2 C4 . . 1.328(3) y
N2 C6 . . 1.457(3) y
N11 C32 . . 1.332(3) y
N11 C46 . . 1.471(3) y
N12 C34 . . 1.324(3) y
N12 C36 . . 1.465(3) y
O1 C60 . . 1.425(2) y
O2 C70 . . 1.433(2) y
C1 C2 . . 1.523(3) y
C1 H1a . . 0.9600 ?
C1 H1b . . 0.9600 ?
C1 H1c . . 0.9600 ?
C2 C3 . . 1.411(3) y
C3 C4 . . 1.401(3) y
C3 H3 . . 0.9300 ?
C4 C5 . . 1.516(3) y
C5 H5a . . 0.9600 ?
C5 H5b . . 0.9600 ?
C5 H5c . . 0.9600 ?
C6 C7 . . 1.531(3) y
C6 H6a . . 0.9700 ?
C6 H6b . . 0.9700 ?
C7 C12 . . 1.407(3) y
C7 C8 . . 1.411(3) y
C8 C9 . . 1.396(3) y
C8 C14 . . 1.509(3) y
C9 C10 . . 1.384(3) y
C9 H9 . . 0.9300 ?
C10 C11 . . 1.386(3) y
C10 C15 . . 1.510(3) y
C11 C12 . . 1.390(3) y
C11 H11 . . 0.9300 ?
C12 C13 . . 1.509(3) y
C13 H13a . . 0.9600 ?
C13 H13b . . 0.9600 ?
C13 H13c . . 0.9600 ?
C14 H14a . . 0.9600 ?
C14 H14b . . 0.9600 ?
C14 H14c . . 0.9600 ?
C15 H15a . . 0.9600 ?
C15 H15b . . 0.9600 ?
C15 H15c . . 0.9600 ?
C16 C17 . . 1.518(3) y
C16 H16a . . 0.9700 ?
C16 H16b . . 0.9700 ?
C17 C22 . . 1.399(3) y
C17 C18 . . 1.404(3) y
C18 C19 . . 1.388(3) y
C18 C24 . . 1.506(3) y
C19 C20 . . 1.387(3) y
C19 H19 . . 0.9300 ?
C20 C21 . . 1.388(3) y
C20 C25 . . 1.507(3) y
C21 C22 . . 1.393(3) y
C21 H21 . . 0.9300 ?
C22 C23 . . 1.512(3) y
C23 H23a . . 0.9600 ?
C23 H23b . . 0.9600 ?
C23 H23c . . 0.9600 ?
C24 H24a . . 0.9600 ?
C24 H24b . . 0.9600 ?
C24 H24c . . 0.9600 ?
C25 H25a . . 0.9600 ?
C25 H25b . . 0.9600 ?
C25 H25c . . 0.9600 ?
C31 C32 . . 1.524(3) y
C31 H31a . . 0.9600 ?
C31 H31b . . 0.9600 ?
C31 H31c . . 0.9600 ?
C32 C33 . . 1.410(3) y
C33 C34 . . 1.405(3) y
C33 H33 . . 0.9300 ?
C34 C35 . . 1.513(3) y
C35 H35a . . 0.9600 ?
C35 H35b . . 0.9600 ?
C35 H35c . . 0.9600 ?
C36 C37 . . 1.525(3) y
C36 H36a . . 0.9700 ?
C36 H36b . . 0.9700 ?
C37 C38 . . 1.405(3) y
C37 C42 . . 1.408(3) y
C38 C39 . . 1.402(3) y
C38 C44 . . 1.515(3) y
C39 C40 . . 1.380(3) y
C39 H39 . . 0.9300 ?
C40 C41 . . 1.375(4) y
C40 C45 . . 1.520(3) y
C41 C42 . . 1.391(3) y
C41 H41 . . 0.9300 ?
C42 C43 . . 1.504(3) y
C43 H43a . . 0.9600 ?
C43 H43b . . 0.9600 ?
C43 H43c . . 0.9600 ?
C44 H44a . . 0.9600 ?
C44 H44b . . 0.9600 ?
C44 H44c . . 0.9600 ?
C45 H45a . . 0.9600 ?
C45 H45b . . 0.9600 ?
C45 H45c . . 0.9600 ?
C46 C47 . . 1.515(3) y
C46 H46a . . 0.9700 ?
C46 H46b . . 0.9700 ?
C47 C48 . . 1.403(3) y
C47 C52 . . 1.404(3) y
C48 C49 . . 1.397(3) y
C48 C54 . . 1.510(3) y
C49 C50 . . 1.384(3) y
C49 H49 . . 0.9300 ?
C50 C51 . . 1.397(4) y
C50 C55 . . 1.510(4) y
C51 C52 . . 1.394(3) y
C51 H51 . . 0.9300 ?
C52 C53 . . 1.509(3) y
C53 H53a . . 0.9600 ?
C53 H53b . . 0.9600 ?
C53 H53c . . 0.9600 ?
C54 H54a . . 0.9600 ?
C54 H54b . . 0.9600 ?
C54 H54c . . 0.9600 ?
C55 H55a . . 0.9600 ?
C55 H55b . . 0.9600 ?
C55 H55c . . 0.9600 ?
C60 C63 . . 1.526(3) y
C60 C62 . . 1.530(3) y
C60 C61 . . 1.531(3) y
C61 H61a . . 0.9600 ?
C61 H61b . . 0.9600 ?
C61 H61c . . 0.9600 ?
C62 H62a . . 0.9600 ?
C62 H62b . . 0.9600 ?
C62 H62c . . 0.9600 ?
C63 H63a . . 0.9600 ?
C63 H63b . . 0.9600 ?
C63 H63c . . 0.9600 ?
C70 C72 . . 1.524(3) y
C70 C71 . . 1.529(3) y
C70 C73 . . 1.530(3) y
C71 H71a . . 0.9600 ?
C71 H71b . . 0.9600 ?
C71 H71c . . 0.9600 ?
C72 H72a . . 0.9600 ?
C72 H72b . . 0.9600 ?
C72 H72c . . 0.9600 ?
C73 H73a . . 0.9600 ?
C73 H73b . . 0.9600 ?
C73 H73c . . 0.9600 ?
C100 Cl2b . . 1.601(4) y
C100 Cl1a . . 1.721(4) y
C100 Cl1b . . 1.840(4) y
C100 Cl2a . . 1.893(5) y

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 MG1 O1 . . . 82.17(6) y
O2 MG1 N2 . . . 115.68(7) y
O1 MG1 N2 . . . 124.14(7) y
O2 MG1 N1 . . . 138.57(7) y
O1 MG1 N1 . . . 110.05(7) y
N2 MG1 N1 . . . 90.61(7) y
O2 MG1 MG2 . . . 41.43(4) y
O1 MG1 MG2 . . . 40.73(4) y
N2 MG1 MG2 . . . 131.14(5) y
N1 MG1 MG2 . . . 136.46(5) y
O1 MG2 O2 . . . 82.01(6) y
O1 MG2 N12 . . . 115.09(7) y
O2 MG2 N12 . . . 122.73(7) y
O1 MG2 N11 . . . 137.66(7) y
O2 MG2 N11 . . . 112.43(7) y
N12 MG2 N11 . . . 90.97(7) y
O1 MG2 MG1 . . . 41.16(4) y
O2 MG2 MG1 . . . 40.85(4) y
N12 MG2 MG1 . . . 129.94(5) y
N11 MG2 MG1 . . . 137.72(5) y
C2 N1 C16 . . . 118.68(17) y
C2 N1 MG1 . . . 117.28(14) y
C16 N1 MG1 . . . 121.94(13) y
C4 N2 C6 . . . 118.44(17) y
C4 N2 MG1 . . . 120.13(13) y
C6 N2 MG1 . . . 120.70(13) y
C32 N11 C46 . . . 118.32(17) y
C32 N11 MG2 . . . 116.03(13) y
C46 N11 MG2 . . . 123.61(14) y
C34 N12 C36 . . . 117.53(17) y
C34 N12 MG2 . . . 118.90(14) y
C36 N12 MG2 . . . 122.00(13) y
C60 O1 MG2 . . . 134.01(12) y
C60 O1 MG1 . . . 127.86(12) y
MG2 O1 MG1 . . . 98.11(6) y
C70 O2 MG1 . . . 134.49(12) y
C70 O2 MG2 . . . 127.78(11) y
MG1 O2 MG2 . . . 97.71(6) y
C2 C1 H1A . . . 109.5 ?
C2 C1 H1B . . . 109.5 ?
H1A C1 H1B . . . 109.5 ?
C2 C1 H1C . . . 109.5 ?
H1A C1 H1C . . . 109.5 ?
H1B C1 H1C . . . 109.5 ?
N1 C2 C3 . . . 123.99(18) y
N1 C2 C1 . . . 121.74(19) y
C3 C2 C1 . . . 114.28(18) y
C4 C3 C2 . . . 128.75(18) y
C4 C3 H3 . . . 115.6 ?
C2 C3 H3 . . . 115.6 ?
N2 C4 C3 . . . 123.42(18) y
N2 C4 C5 . . . 121.06(19) y
C3 C4 C5 . . . 115.48(18) y
C4 C5 H5A . . . 109.5 ?
C4 C5 H5B . . . 109.5 ?
H5A C5 H5B . . . 109.5 ?
C4 C5 H5C . . . 109.5 ?
H5A C5 H5C . . . 109.5 ?
H5B C5 H5C . . . 109.5 ?
N2 C6 C7 . . . 119.44(16) y
N2 C6 H6A . . . 107.5 ?
C7 C6 H6A . . . 107.5 ?
N2 C6 H6B . . . 107.5 ?
C7 C6 H6B . . . 107.5 ?
H6A C6 H6B . . . 107.0 ?
C12 C7 C8 . . . 118.65(18) y
C12 C7 C6 . . . 115.15(17) y
C8 C7 C6 . . . 126.15(18) y
C9 C8 C7 . . . 118.51(19) y
C9 C8 C14 . . . 116.24(18) y
C7 C8 C14 . . . 125.22(18) y
C10 C9 C8 . . . 123.3(2) y
C10 C9 H9 . . . 118.4 ?
C8 C9 H9 . . . 118.4 ?
C9 C10 C11 . . . 117.44(19) y
C9 C10 C15 . . . 121.1(2) y
C11 C10 C15 . . . 121.5(2) y
C10 C11 C12 . . . 121.6(2) y
C10 C11 H11 . . . 119.2 ?
C12 C11 H11 . . . 119.2 ?
C11 C12 C7 . . . 120.45(19) y
C11 C12 C13 . . . 118.31(19) y
C7 C12 C13 . . . 121.21(19) y
C12 C13 H13A . . . 109.5 ?
C12 C13 H13B . . . 109.5 ?
H13A C13 H13B . . . 109.5 ?
C12 C13 H13C . . . 109.5 ?
H13A C13 H13C . . . 109.5 ?
H13B C13 H13C . . . 109.5 ?
C8 C14 H14A . . . 109.5 ?
C8 C14 H14B . . . 109.5 ?
H14A C14 H14B . . . 109.5 ?
C8 C14 H14C . . . 109.5 ?
H14A C14 H14C . . . 109.5 ?
H14B C14 H14C . . . 109.5 ?
C10 C15 H15A . . . 109.5 ?
C10 C15 H15B . . . 109.5 ?
H15A C15 H15B . . . 109.5 ?
C10 C15 H15C . . . 109.5 ?
H15A C15 H15C . . . 109.5 ?
H15B C15 H15C . . . 109.5 ?
N1 C16 C17 . . . 111.45(16) y
N1 C16 H16A . . . 109.3 ?
C17 C16 H16A . . . 109.3 ?
N1 C16 H16B . . . 109.3 ?
C17 C16 H16B . . . 109.3 ?
H16A C16 H16B . . . 108.0 ?
C22 C17 C18 . . . 119.2(2) y
C22 C17 C16 . . . 121.25(19) y
C18 C17 C16 . . . 119.5(2) y
C19 C18 C17 . . . 119.5(2) y
C19 C18 C24 . . . 119.3(2) y
C17 C18 C24 . . . 121.2(2) y
C20 C19 C18 . . . 122.1(2) y
C20 C19 H19 . . . 119.0 ?
C18 C19 H19 . . . 119.0 ?
C19 C20 C21 . . . 117.8(2) y
C19 C20 C25 . . . 120.7(2) y
C21 C20 C25 . . . 121.4(2) y
C20 C21 C22 . . . 121.8(2) y
C20 C21 H21 . . . 119.1 ?
C22 C21 H21 . . . 119.1 ?
C21 C22 C17 . . . 119.7(2) y
C21 C22 C23 . . . 119.1(2) y
C17 C22 C23 . . . 121.2(2) y
C22 C23 H23A . . . 109.5 ?
C22 C23 H23B . . . 109.5 ?
H23A C23 H23B . . . 109.5 ?
C22 C23 H23C . . . 109.5 ?
H23A C23 H23C . . . 109.5 ?
H23B C23 H23C . . . 109.5 ?
C18 C24 H24A . . . 109.5 ?
C18 C24 H24B . . . 109.5 ?
H24A C24 H24B . . . 109.5 ?
C18 C24 H24C . . . 109.5 ?
H24A C24 H24C . . . 109.5 ?
H24B C24 H24C . . . 109.5 ?
C20 C25 H25A . . . 109.5 ?
C20 C25 H25B . . . 109.5 ?
H25A C25 H25B . . . 109.5 ?
C20 C25 H25C . . . 109.5 ?
H25A C25 H25C . . . 109.5 ?
H25B C25 H25C . . . 109.5 ?
C32 C31 H31A . . . 109.5 ?
C32 C31 H31B . . . 109.5 ?
H31A C31 H31B . . . 109.5 ?
C32 C31 H31C . . . 109.5 ?
H31A C31 H31C . . . 109.5 ?
H31B C31 H31C . . . 109.5 ?
N11 C32 C33 . . . 124.18(18) y
N11 C32 C31 . . . 121.6(2) y
C33 C32 C31 . . . 114.26(19) y
C34 C33 C32 . . . 129.11(19) y
C34 C33 H33 . . . 115.4 ?
C32 C33 H33 . . . 115.4 ?
N12 C34 C33 . . . 122.81(18) y
N12 C34 C35 . . . 121.11(19) y
C33 C34 C35 . . . 116.07(18) y
C34 C35 H35A . . . 109.5 ?
C34 C35 H35B . . . 109.5 ?
H35A C35 H35B . . . 109.5 ?
C34 C35 H35C . . . 109.5 ?
H35A C35 H35C . . . 109.5 ?
H35B C35 H35C . . . 109.5 ?
N12 C36 C37 . . . 119.94(17) y
N12 C36 H36A . . . 107.3 ?
C37 C36 H36A . . . 107.3 ?
N12 C36 H36B . . . 107.3 ?
C37 C36 H36B . . . 107.3 ?
H36A C36 H36B . . . 106.9 ?
C38 C37 C42 . . . 118.47(19) y
C38 C37 C36 . . . 126.44(18) y
C42 C37 C36 . . . 115.08(18) y
C39 C38 C37 . . . 118.75(19) y
C39 C38 C44 . . . 117.06(19) y
C37 C38 C44 . . . 124.19(18) y
C40 C39 C38 . . . 122.8(2) y
C40 C39 H39 . . . 118.6 ?
C38 C39 H39 . . . 118.6 ?
C41 C40 C39 . . . 117.8(2) y
C41 C40 C45 . . . 121.2(2) y
C39 C40 C45 . . . 121.0(2) y
C40 C41 C42 . . . 121.8(2) y
C40 C41 H41 . . . 119.1 ?
C42 C41 H41 . . . 119.1 ?
C41 C42 C37 . . . 120.4(2) y
C41 C42 C43 . . . 118.6(2) y
C37 C42 C43 . . . 121.0(2) y
C42 C43 H43A . . . 109.5 ?
C42 C43 H43B . . . 109.5 ?
H43A C43 H43B . . . 109.5 ?
C42 C43 H43C . . . 109.5 ?
H43A C43 H43C . . . 109.5 ?
H43B C43 H43C . . . 109.5 ?
C38 C44 H44A . . . 109.5 ?
C38 C44 H44B . . . 109.5 ?
H44A C44 H44B . . . 109.5 ?
C38 C44 H44C . . . 109.5 ?
H44A C44 H44C . . . 109.5 ?
H44B C44 H44C . . . 109.5 ?
C40 C45 H45A . . . 109.5 ?
C40 C45 H45B . . . 109.5 ?
H45A C45 H45B . . . 109.5 ?
C40 C45 H45C . . . 109.5 ?
H45A C45 H45C . . . 109.5 ?
H45B C45 H45C . . . 109.5 ?
N11 C46 C47 . . . 112.61(16) y
N11 C46 H46A . . . 109.1 ?
C47 C46 H46A . . . 109.1 ?
N11 C46 H46B . . . 109.1 ?
C47 C46 H46B . . . 109.1 ?
H46A C46 H46B . . . 107.8 ?
C48 C47 C52 . . . 119.2(2) y
C48 C47 C46 . . . 121.32(19) y
C52 C47 C46 . . . 119.5(2) y
C49 C48 C47 . . . 119.4(2) y
C49 C48 C54 . . . 119.2(2) y
C47 C48 C54 . . . 121.4(2) y
C50 C49 C48 . . . 122.2(2) y
C50 C49 H49 . . . 118.9 ?
C48 C49 H49 . . . 118.9 ?
C49 C50 C51 . . . 117.6(2) y
C49 C50 C55 . . . 120.9(3) y
C51 C50 C55 . . . 121.4(2) y
C52 C51 C50 . . . 121.8(2) y
C52 C51 H51 . . . 119.1 ?
C50 C51 H51 . . . 119.1 ?
C51 C52 C47 . . . 119.7(2) y
C51 C52 C53 . . . 119.2(2) y
C47 C52 C53 . . . 121.1(2) y
C52 C53 H53A . . . 109.5 ?
C52 C53 H53B . . . 109.5 ?
H53A C53 H53B . . . 109.5 ?
C52 C53 H53C . . . 109.5 ?
H53A C53 H53C . . . 109.5 ?
H53B C53 H53C . . . 109.5 ?
C48 C54 H54A . . . 109.5 ?
C48 C54 H54B . . . 109.5 ?
H54A C54 H54B . . . 109.5 ?
C48 C54 H54C . . . 109.5 ?
H54A C54 H54C . . . 109.5 ?
H54B C54 H54C . . . 109.5 ?
C50 C55 H55A . . . 109.5 ?
C50 C55 H55B . . . 109.5 ?
H55A C55 H55B . . . 109.5 ?
C50 C55 H55C . . . 109.5 ?
H55A C55 H55C . . . 109.5 ?
H55B C55 H55C . . . 109.5 ?
O1 C60 C63 . . . 109.13(16) y
O1 C60 C62 . . . 108.89(17) y
C63 C60 C62 . . . 109.85(18) y
O1 C60 C61 . . . 109.54(17) y
C63 C60 C61 . . . 109.59(18) y
C62 C60 C61 . . . 109.83(18) y
C60 C61 H61A . . . 109.5 ?
C60 C61 H61B . . . 109.5 ?
H61A C61 H61B . . . 109.5 ?
C60 C61 H61C . . . 109.5 ?
H61A C61 H61C . . . 109.5 ?
H61B C61 H61C . . . 109.5 ?
C60 C62 H62A . . . 109.5 ?
C60 C62 H62B . . . 109.5 ?
H62A C62 H62B . . . 109.5 ?
C60 C62 H62C . . . 109.5 ?
H62A C62 H62C . . . 109.5 ?
H62B C62 H62C . . . 109.5 ?
C60 C63 H63A . . . 109.5 ?
C60 C63 H63B . . . 109.5 ?
H63A C63 H63B . . . 109.5 ?
C60 C63 H63C . . . 109.5 ?
H63A C63 H63C . . . 109.5 ?
H63B C63 H63C . . . 109.5 ?
O2 C70 C72 . . . 109.32(15) y
O2 C70 C71 . . . 109.39(16) y
C72 C70 C71 . . . 109.03(17) y
O2 C70 C73 . . . 109.27(16) y
C72 C70 C73 . . . 110.10(17) y
C71 C70 C73 . . . 109.72(17) y
C70 C71 H71A . . . 109.5 ?
C70 C71 H71B . . . 109.5 ?
H71A C71 H71B . . . 109.5 ?
C70 C71 H71C . . . 109.5 ?
H71A C71 H71C . . . 109.5 ?
H71B C71 H71C . . . 109.5 ?
C70 C72 H72A . . . 109.5 ?
C70 C72 H72B . . . 109.5 ?
H72A C72 H72B . . . 109.5 ?
C70 C72 H72C . . . 109.5 ?
H72A C72 H72C . . . 109.5 ?
H72B C72 H72C . . . 109.5 ?
C70 C73 H73A . . . 109.5 ?
C70 C73 H73B . . . 109.5 ?
H73A C73 H73B . . . 109.5 ?
C70 C73 H73C . . . 109.5 ?
H73A C73 H73C . . . 109.5 ?
H73B C73 H73C . . . 109.5 ?
CL2B C100 CL1B . . . 109.4(2) y
CL1A C100 CL2A . . . 108.0(2) y

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 N1 C2 C3 . . . . -170.24(19) y
MG1 N1 C2 C3 . . . . 25.9(3) y
C16 N1 C2 C1 . . . . 9.7(3) y
MG1 N1 C2 C1 . . . . -154.14(16) y
N1 C2 C3 C4 . . . . 7.1(3) y
C1 C2 C3 C4 . . . . -172.9(2) y
C6 N2 C4 C3 . . . . 173.28(18) y
MG1 N2 C4 C3 . . . . -16.4(3) y
C6 N2 C4 C5 . . . . -4.4(3) y
MG1 N2 C4 C5 . . . . 165.88(14) y
C2 C3 C4 N2 . . . . -13.1(3) y
C2 C3 C4 C5 . . . . 164.7(2) y
C4 N2 C6 C7 . . . . -75.2(2) y
MG1 N2 C6 C7 . . . . 114.60(17) y
N2 C6 C7 C12 . . . . 170.97(18) y
N2 C6 C7 C8 . . . . -11.5(3) y
C12 C7 C8 C9 . . . . -2.5(3) y
C6 C7 C8 C9 . . . . -179.94(19) y
C12 C7 C8 C14 . . . . 175.61(19) y
C6 C7 C8 C14 . . . . -1.8(3) y
C7 C8 C9 C10 . . . . 1.3(3) y
C14 C8 C9 C10 . . . . -176.96(19) y
C8 C9 C10 C11 . . . . 0.5(3) y
C8 C9 C10 C15 . . . . 179.5(2) y
C9 C10 C11 C12 . . . . -1.0(3) y
C15 C10 C11 C12 . . . . 179.9(2) y
C10 C11 C12 C7 . . . . -0.2(3) y
C10 C11 C12 C13 . . . . 177.8(2) y
C8 C7 C12 C11 . . . . 2.0(3) y
C6 C7 C12 C11 . . . . 179.70(19) y
C8 C7 C12 C13 . . . . -176.0(2) y
C6 C7 C12 C13 . . . . 1.7(3) y
C2 N1 C16 C17 . . . . 133.15(19) y
MG1 N1 C16 C17 . . . . -63.8(2) y
N1 C16 C17 C22 . . . . 105.2(2) y
N1 C16 C17 C18 . . . . -77.3(2) y
C22 C17 C18 C19 . . . . 0.7(3) y
C16 C17 C18 C19 . . . . -176.83(18) y
C22 C17 C18 C24 . . . . 179.07(19) y
C16 C17 C18 C24 . . . . 1.5(3) y
C17 C18 C19 C20 . . . . 1.1(3) y
C24 C18 C19 C20 . . . . -177.3(2) y
C18 C19 C20 C21 . . . . -1.9(3) y
C18 C19 C20 C25 . . . . 175.7(2) y
C19 C20 C21 C22 . . . . 1.0(3) y
C25 C20 C21 C22 . . . . -176.6(2) y
C20 C21 C22 C17 . . . . 0.8(3) y
C20 C21 C22 C23 . . . . 178.3(2) y
C18 C17 C22 C21 . . . . -1.7(3) y
C16 C17 C22 C21 . . . . 175.87(18) y
C18 C17 C22 C23 . . . . -179.10(19) y
C16 C17 C22 C23 . . . . -1.6(3) y
C46 N11 C32 C33 . . . . 170.59(19) y
MG2 N11 C32 C33 . . . . -25.1(3) y
C46 N11 C32 C31 . . . . -9.1(3) y
MG2 N11 C32 C31 . . . . 155.20(16) y
N11 C32 C33 C34 . . . . -9.2(3) y
C31 C32 C33 C34 . . . . 170.5(2) y
C36 N12 C34 C33 . . . . -174.41(18) y
MG2 N12 C34 C33 . . . . 19.6(3) y
C36 N12 C34 C35 . . . . 4.5(3) y
MG2 N12 C34 C35 . . . . -161.55(15) y
C32 C33 C34 N12 . . . . 12.9(3) y
C32 C33 C34 C35 . . . . -166.0(2) y
C34 N12 C36 C37 . . . . 71.5(2) y
MG2 N12 C36 C37 . . . . -122.94(17) y
N12 C36 C37 C38 . . . . 16.0(3) y
N12 C36 C37 C42 . . . . -165.35(18) y
C42 C37 C38 C39 . . . . 1.9(3) y
C36 C37 C38 C39 . . . . -179.57(19) y
C42 C37 C38 C44 . . . . -177.55(19) y
C36 C37 C38 C44 . . . . 1.0(3) y
C37 C38 C39 C40 . . . . -1.1(3) y
C44 C38 C39 C40 . . . . 178.4(2) y
C38 C39 C40 C41 . . . . -0.1(3) y
C38 C39 C40 C45 . . . . -179.1(2) y
C39 C40 C41 C42 . . . . 0.5(3) y
C45 C40 C41 C42 . . . . 179.4(2) y
C40 C41 C42 C37 . . . . 0.4(3) y
C40 C41 C42 C43 . . . . -178.8(2) y
C38 C37 C42 C41 . . . . -1.6(3) y
C36 C37 C42 C41 . . . . 179.7(2) y
C38 C37 C42 C43 . . . . 177.6(2) y
C36 C37 C42 C43 . . . . -1.1(3) y
C32 N11 C46 C47 . . . . -137.71(19) y
MG2 N11 C46 C47 . . . . 59.2(2) y
N11 C46 C47 C48 . . . . -107.1(2) y
N11 C46 C47 C52 . . . . 75.7(2) y
C52 C47 C48 C49 . . . . 2.5(3) y
C46 C47 C48 C49 . . . . -174.69(19) y
C52 C47 C48 C54 . . . . -178.4(2) y
C46 C47 C48 C54 . . . . 4.3(3) y
C47 C48 C49 C50 . . . . -0.8(3) y
C54 C48 C49 C50 . . . . -179.9(2) y
C48 C49 C50 C51 . . . . -2.0(3) y
C48 C49 C50 C55 . . . . 175.9(2) y
C49 C50 C51 C52 . . . . 3.0(3) y
C55 C50 C51 C52 . . . . -174.8(2) y
C50 C51 C52 C47 . . . . -1.3(3) y
C50 C51 C52 C53 . . . . 175.9(2) y
C48 C47 C52 C51 . . . . -1.5(3) y
C46 C47 C52 C51 . . . . 175.76(18) y
C48 C47 C52 C53 . . . . -178.66(19) y
C46 C47 C52 C53 . . . . -1.4(3) y
MG2 O1 C60 C63 . . . . 9.3(3) y
MG1 O1 C60 C63 . . . . -172.59(14) y
MG2 O1 C60 C62 . . . . 129.19(17) y
MG1 O1 C60 C62 . . . . -52.7(2) y
MG2 O1 C60 C61 . . . . -110.70(19) y
MG1 O1 C60 C61 . . . . 67.4(2) y
MG1 O2 C70 C72 . . . . -9.2(3) y
MG2 O2 C70 C72 . . . . 172.64(13) y
MG1 O2 C70 C71 . . . . -128.56(16) y
MG2 O2 C70 C71 . . . . 53.3(2) y
MG1 O2 C70 C73 . . . . 111.32(18) y
MG2 O2 C70 C73 . . . . -66.8(2) y




_database_code_depnum_ccdc_archive 'CCDC 972598'


data_TODD24

_vrf_THETM01_TODD24              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:
Data collection interrupted due to technical problem. Crystal did not 
survive the interuption. 
;
_vrf_PLAT019_TODD24              
;
PROBLEM: Check _diffrn_measured_fraction_theta_full/_max       0.770      
RESPONSE: 
Data collection interrupted due to technical problem. Crystal did not 
survive the interuption. 
;




_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H56 Cl2 Mg N4'
_chemical_formula_sum            'C70 H56 Cl2 Mg N4'
_chemical_formula_weight         1048.39
_chemical_compound_source        'Synthesized by the authors. See text'

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'
Mg Mg 0.1719 0.1771 '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'

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

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

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

_cell_length_a                   12.5041(8)
_cell_length_b                   14.3017(8)
_cell_length_c                   18.1609(10)
_cell_angle_alpha                104.305(2)
_cell_angle_beta                 109.464(2)
_cell_angle_gamma                100.227(2)
_cell_volume                     2844.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9046
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      57.84

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.484
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2012)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equiped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 110.0 degree
scan in 110 frames over three different parts of the reciprocal space
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            52174
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_max         57.935
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.756
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.756
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.756
_reflns_number_total             7765
_reflns_number_gt                7001
_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       'APEX2  (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V8.30C(Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V8.30C(Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'

_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)+(0.0858P)²+1.2713P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7765
_refine_ls_number_parameters     702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1360
_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_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 358 93 ' '
_platon_squeeze_details          ?


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 0.16523(6) 0.16685(5) 0.35131(4) 0.03446(19) Uani 1 1 d . . . . .
N1 N 0.34461(16) 0.24034(13) 0.41574(11) 0.0386(4) Uani 1 1 d . . . . .
N2 N 0.13257(16) 0.30278(13) 0.39190(11) 0.0378(4) Uani 1 1 d . . . . .
N3 N 0.07007(15) 0.10483(12) 0.22490(10) 0.0341(4) Uani 1 1 d . . . . .
N4 N 0.08396(16) 0.03306(12) 0.36016(10) 0.0357(4) Uani 1 1 d . . . . .
Cl1 Cl 0.39769(6) 0.49202(4) 0.59448(4) 0.0574(2) Uani 1 1 d . . . . .
Cl2 Cl 0.01117(6) -0.19085(4) 0.15372(4) 0.0542(2) Uani 1 1 d . . . . .
C1 C 0.5224(2) 0.36015(19) 0.53332(16) 0.0536(6) Uani 1 1 d . . . . .
H1A H 0.5627 0.3263 0.5034 0.080 Uiso 1 1 calc R U . . .
H1B H 0.5364 0.3445 0.5836 0.080 Uiso 1 1 calc R U . . .
H1C H 0.5516 0.4315 0.5463 0.080 Uiso 1 1 calc R U . . .
C2 C 0.3908(2) 0.32563(16) 0.48067(13) 0.0406(5) Uani 1 1 d . . . . .
C3 C 0.3220(2) 0.38687(16) 0.50239(13) 0.0404(5) Uani 1 1 d . . . . .
C4 C 0.2017(2) 0.37998(15) 0.45971(13) 0.0384(5) Uani 1 1 d . . . . .
C5 C 0.1566(2) 0.46678(17) 0.49024(15) 0.0468(6) Uani 1 1 d . . . . .
H5A H 0.1959 0.5258 0.4830 0.070 Uiso 1 1 calc R U . . .
H5B H 0.1724 0.4795 0.5478 0.070 Uiso 1 1 calc R U . . .
H5C H 0.0729 0.4502 0.4593 0.070 Uiso 1 1 calc R U . . .
C6 C 0.0118(2) 0.30507(17) 0.34790(14) 0.0412(5) Uani 1 1 d . . . . .
H6A H -0.0227 0.3193 0.3885 0.049 Uiso 1 1 calc R U . . .
H6B H -0.0323 0.2374 0.3102 0.049 Uiso 1 1 calc R U . . .
C7 C -0.0124(2) 0.37684(16) 0.29810(13) 0.0380(5) Uani 1 1 d . . . . .
C8 C -0.1316(2) 0.38103(16) 0.26916(14) 0.0423(6) Uani 1 1 d . . . . .
C9 C -0.2218(2) 0.32252(19) 0.28492(16) 0.0501(6) Uani 1 1 d . . . . .
H9 H -0.2021 0.2812 0.3166 0.060 Uiso 1 1 calc R U . . .
C10 C -0.3360(2) 0.3261(2) 0.25440(18) 0.0598(7) Uani 1 1 d . . . . .
H10 H -0.3923 0.2879 0.2663 0.072 Uiso 1 1 calc R U . . .
C11 C -0.3703(3) 0.3862(2) 0.20549(19) 0.0647(8) Uani 1 1 d . . . . .
H11 H -0.4488 0.3871 0.1848 0.078 Uiso 1 1 calc R U . . .
C12 C -0.2894(2) 0.4425(2) 0.18855(17) 0.0574(7) Uani 1 1 d . . . . .
H12 H -0.3126 0.4821 0.1560 0.069 Uiso 1 1 calc R U . . .
C13 C -0.1676(2) 0.44261(17) 0.21984(14) 0.0450(6) Uani 1 1 d . . . . .
C14 C -0.0846(2) 0.50044(17) 0.20214(14) 0.0469(6) Uani 1 1 d . . . . .
H14 H -0.1074 0.5427 0.1721 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0323(2) 0.49691(16) 0.22829(13) 0.0410(5) Uani 1 1 d . . . . .
C16 C 0.1138(2) 0.55351(17) 0.20524(15) 0.0486(6) Uani 1 1 d . . . . .
H16 H 0.0898 0.5969 0.1768 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2247(2) 0.54580(18) 0.22362(15) 0.0491(6) Uani 1 1 d . . . . .
H17 H 0.2757 0.5820 0.2065 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2631(2) 0.48253(17) 0.26895(14) 0.0455(6) Uani 1 1 d . . . . .
H18 H 0.3396 0.4770 0.2812 0.055 Uiso 1 1 calc R U . . .
C19 C 0.1904(2) 0.42950(16) 0.29509(13) 0.0405(5) Uani 1 1 d . . . . .
H19 H 0.2191 0.3897 0.3261 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0696(2) 0.43329(16) 0.27598(13) 0.0387(5) Uani 1 1 d . . . . .
C26 C 0.4318(2) 0.19309(17) 0.39606(15) 0.0459(6) Uani 1 1 d . . . . .
H26A H 0.4753 0.1743 0.4426 0.055 Uiso 1 1 calc R U . . .
H26B H 0.4878 0.2419 0.3882 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3756(2) 0.10056(17) 0.31917(14) 0.0433(6) Uani 1 1 d . . . . .
C28 C 0.35029(19) 0.11167(18) 0.24133(15) 0.0452(6) Uani 1 1 d . . . . .
C29 C 0.3598(2) 0.2073(2) 0.22929(16) 0.0513(6) Uani 1 1 d . . . . .
H29 H 0.3835 0.2652 0.2747 0.062 Uiso 1 1 calc R U . . .
C30 C 0.3349(2) 0.2153(2) 0.15288(18) 0.0579(7) Uani 1 1 d . . . . .
H30 H 0.3404 0.2783 0.1465 0.069 Uiso 1 1 calc R U . . .
C31 C 0.3003(2) 0.1287(2) 0.08240(17) 0.0602(7) Uani 1 1 d . . . . .
H31 H 0.2858 0.1353 0.0306 0.072 Uiso 1 1 calc R U . . .
C32 C 0.2885(2) 0.0362(2) 0.09084(16) 0.0538(7) Uani 1 1 d . . . . .
H32 H 0.2650 -0.0202 0.0443 0.065 Uiso 1 1 calc R U . . .
C33 C 0.3113(2) 0.02383(19) 0.16920(14) 0.0455(6) Uani 1 1 d . . . . .
C34 C 0.2952(2) -0.07082(18) 0.17805(15) 0.0479(6) Uani 1 1 d . . . . .
H34 H 0.2719 -0.1273 0.1316 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3128(2) -0.08379(18) 0.25379(15) 0.0464(6) Uani 1 1 d . . . . .
C36 C 0.2877(2) -0.18040(19) 0.26243(16) 0.0540(7) Uani 1 1 d . . . . .
H36 H 0.2627 -0.2372 0.2160 0.065 Uiso 1 1 calc R U . . .
C37 C 0.2989(2) -0.1925(2) 0.33557(17) 0.0585(7) Uani 1 1 d . . . . .
H37 H 0.2794 -0.2567 0.3390 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3409(2) -0.1062(2) 0.40766(17) 0.0571(7) Uani 1 1 d . . . . .
H38 H 0.3495 -0.1144 0.4584 0.068 Uiso 1 1 calc R U . . .
C39 C 0.3685(2) -0.01271(19) 0.40321(15) 0.0507(6) Uani 1 1 d . . . . .
H39 H 0.3977 0.0424 0.4515 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3542(2) 0.00415(18) 0.32694(14) 0.0439(6) Uani 1 1 d . . . . .
C41 C -0.0026(2) -0.02649(17) 0.08829(13) 0.0422(5) Uani 1 1 d . . . . .
H41A H 0.0266 0.0282 0.0718 0.063 Uiso 1 1 calc R U . . .
H41B H -0.0876 -0.0467 0.0643 0.063 Uiso 1 1 calc R U . . .
H41C H 0.0255 -0.0823 0.0696 0.063 Uiso 1 1 calc R U . . .
C42 C 0.04075(18) 0.00708(16) 0.18157(13) 0.0353(5) Uani 1 1 d . . . . .
C43 C 0.04149(19) -0.06649(15) 0.22048(13) 0.0368(5) Uani 1 1 d . . . . .
C44 C 0.05066(19) -0.05690(16) 0.30171(13) 0.0379(5) Uani 1 1 d . . . . .
C45 C 0.0176(2) -0.15078(16) 0.32273(15) 0.0484(6) Uani 1 1 d . . . . .
H45A H 0.0772 -0.1464 0.3741 0.073 Uiso 1 1 calc R U . . .
H45B H 0.0116 -0.2086 0.2796 0.073 Uiso 1 1 calc R U . . .
H45C H -0.0572 -0.1570 0.3278 0.073 Uiso 1 1 calc R U . . .
C46 C 0.0703(2) 0.02970(16) 0.43732(14) 0.0436(6) Uani 1 1 d . . . . .
H46A H 0.1238 -0.0046 0.4639 0.052 Uiso 1 1 calc R U . . .
H46B H -0.0098 -0.0091 0.4236 0.052 Uiso 1 1 calc R U . . .
C47 C 0.0949(2) 0.13269(16) 0.49725(13) 0.0417(6) Uani 1 1 d . . . . .
C48 C 0.0035(2) 0.17889(17) 0.49143(14) 0.0435(6) Uani 1 1 d . . . . .
C49 C -0.1138(2) 0.13328(18) 0.42888(15) 0.0508(6) Uani 1 1 d . . . . .
H49 H -0.1295 0.0734 0.3872 0.061 Uiso 1 1 calc R U . . .
C50 C -0.2023(3) 0.1758(2) 0.42926(18) 0.0609(7) Uani 1 1 d . . . . .
H50 H -0.2783 0.1437 0.3889 0.073 Uiso 1 1 calc R U . . .
C51 C -0.1805(3) 0.2686(2) 0.49038(19) 0.0623(7) Uani 1 1 d . . . . .
H51 H -0.2421 0.2968 0.4901 0.075 Uiso 1 1 calc R U . . .
C52 C -0.0704(3) 0.31606(19) 0.54892(17) 0.0564(7) Uani 1 1 d . . . . .
H52 H -0.0567 0.3777 0.5879 0.068 Uiso 1 1 calc R U . . .
C53 C 0.0250(2) 0.27382(17) 0.55223(15) 0.0456(6) Uani 1 1 d . . . . .
C54 C 0.1375(2) 0.31974(17) 0.61502(15) 0.0489(6) Uani 1 1 d . . . . .
H54 H 0.1522 0.3824 0.6530 0.059 Uiso 1 1 calc R U . . .
C55 C 0.2279(2) 0.27459(18) 0.62236(15) 0.0492(6) Uani 1 1 d . . . . .
C56 C 0.3416(3) 0.3189(2) 0.68906(17) 0.0626(7) Uani 1 1 d . . . . .
H56 H 0.3571 0.3818 0.7270 0.075 Uiso 1 1 calc R U . . .
C57 C 0.4267(3) 0.2715(3) 0.6982(2) 0.0760(9) Uani 1 1 d . . . . .
H57 H 0.4997 0.3016 0.7424 0.091 Uiso 1 1 calc R U . . .
C58 C 0.4059(3) 0.1769(2) 0.6410(2) 0.0719(8) Uani 1 1 d . . . . .
H58 H 0.4649 0.1445 0.6480 0.086 Uiso 1 1 calc R U . . .
C59 C 0.3008(3) 0.1328(2) 0.57621(17) 0.0568(7) Uani 1 1 d . . . . .
H59 H 0.2894 0.0705 0.5389 0.068 Uiso 1 1 calc R U . . .
C60 C 0.2069(2) 0.17851(17) 0.56299(14) 0.0449(6) Uani 1 1 d . . . . .
C66 C 0.04721(19) 0.17366(16) 0.17783(13) 0.0367(5) Uani 1 1 d . . . . .
H66A H 0.0795 0.1584 0.1360 0.044 Uiso 1 1 calc R U . . .
H66B H 0.0930 0.2411 0.2153 0.044 Uiso 1 1 calc R U . . .
C67 C -0.08020(19) 0.17730(16) 0.13384(13) 0.0375(5) Uani 1 1 d . . . . .
C68 C -0.18267(19) 0.12817(16) 0.14229(13) 0.0400(5) Uani 1 1 d . . . . .
C69 C -0.1841(2) 0.06699(18) 0.19351(15) 0.0459(6) Uani 1 1 d . . . . .
H69 H -0.1133 0.0582 0.2250 0.055 Uiso 1 1 calc R U . . .
C70 C -0.2867(2) 0.0210(2) 0.19764(17) 0.0550(7) Uani 1 1 d . . . . .
H70 H -0.2840 -0.0189 0.2313 0.066 Uiso 1 1 calc R U . . .
C71 C -0.3960(2) 0.0327(2) 0.15199(19) 0.0647(8) Uani 1 1 d . . . . .
H71 H -0.4650 0.0003 0.1550 0.078 Uiso 1 1 calc R U . . .
C72 C -0.3997(2) 0.0912(2) 0.10394(18) 0.0616(8) Uani 1 1 d . . . . .
H72 H -0.4721 0.0989 0.0739 0.074 Uiso 1 1 calc R U . . .
C73 C -0.2952(2) 0.14203(18) 0.09779(15) 0.0487(6) Uani 1 1 d . . . . .
C74 C -0.3019(2) 0.2043(2) 0.05048(15) 0.0540(7) Uani 1 1 d . . . . .
H74 H -0.3750 0.2127 0.0229 0.065 Uiso 1 1 calc R U . . .
C75 C -0.2030(2) 0.25461(18) 0.04268(14) 0.0507(6) Uani 1 1 d . . . . .
C76 C -0.2107(3) 0.3212(2) -0.00463(16) 0.0611(8) Uani 1 1 d . . . . .
H76 H -0.2834 0.3318 -0.0298 0.073 Uiso 1 1 calc R U . . .
C77 C -0.1164(3) 0.3685(2) -0.01365(16) 0.0642(8) Uani 1 1 d . . . . .
H77 H -0.1237 0.4117 -0.0447 0.077 Uiso 1 1 calc R U . . .
C78 C -0.0047(3) 0.35304(18) 0.02412(15) 0.0563(7) Uani 1 1 d . . . . .
H78 H 0.0605 0.3849 0.0165 0.068 Uiso 1 1 calc R U . . .
C79 C 0.0077(2) 0.29193(16) 0.07135(14) 0.0457(6) Uani 1 1 d . . . . .
H79 H 0.0820 0.2839 0.0965 0.055 Uiso 1 1 calc R U . . .
C80 C -0.0907(2) 0.23960(16) 0.08333(13) 0.0412(5) Uani 1 1 d . . . . .


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



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 N2 . . 2.0650(19) y
Mg1 N3 . . 2.0667(18) y
Mg1 N4 . . 2.0712(18) y
Mg1 N1 . . 2.0762(19) y
N1 C2 . . 1.341(3) y
N1 C26 . . 1.475(3) y
N2 C4 . . 1.328(3) y
N2 C6 . . 1.465(3) y
N3 C42 . . 1.338(3) y
N3 C66 . . 1.461(3) y
N4 C44 . . 1.340(3) y
N4 C46 . . 1.478(3) y
Cl1 C3 . . 1.775(2) y
Cl2 C43 . . 1.779(2) y
C1 C2 . . 1.515(3) y
C1 H1a . . 0.9600 ?
C1 H1b . . 0.9600 ?
C1 H1c . . 0.9600 ?
C2 C3 . . 1.409(3) y
C3 C4 . . 1.416(3) y
C4 C5 . . 1.511(3) y
C5 H5a . . 0.9600 ?
C5 H5b . . 0.9600 ?
C5 H5c . . 0.9600 ?
C6 C7 . . 1.533(3) y
C6 H6a . . 0.9700 ?
C6 H6b . . 0.9700 ?
C7 C20 . . 1.416(3) y
C7 C8 . . 1.423(3) y
C8 C13 . . 1.429(3) y
C8 C9 . . 1.433(3) y
C9 C10 . . 1.365(4) y
C9 H9 . . 0.9300 ?
C10 C11 . . 1.402(4) y
C10 H10 . . 0.9300 ?
C11 C12 . . 1.345(4) y
C11 H11 . . 0.9300 ?
C12 C13 . . 1.436(4) y
C12 H12 . . 0.9300 ?
C13 C14 . . 1.384(4) y
C14 C15 . . 1.393(4) y
C14 H14 . . 0.9300 ?
C15 C16 . . 1.424(3) y
C15 C20 . . 1.437(3) y
C16 C17 . . 1.346(4) y
C16 H16 . . 0.9300 ?
C17 C18 . . 1.409(4) y
C17 H17 . . 0.9300 ?
C18 C19 . . 1.359(3) y
C18 H18 . . 0.9300 ?
C19 C20 . . 1.447(3) y
C19 H19 . . 0.9300 ?
C26 C27 . . 1.516(3) y
C26 H26a . . 0.9700 ?
C26 H26b . . 0.9700 ?
C27 C28 . . 1.398(3) y
C27 C40 . . 1.408(3) y
C28 C29 . . 1.429(4) y
C28 C33 . . 1.441(3) y
C29 C30 . . 1.356(4) y
C29 H29 . . 0.9300 ?
C30 C31 . . 1.421(4) y
C30 H30 . . 0.9300 ?
C31 C32 . . 1.356(4) y
C31 H31 . . 0.9300 ?
C32 C33 . . 1.418(4) y
C32 H32 . . 0.9300 ?
C33 C34 . . 1.390(4) y
C34 C35 . . 1.383(4) y
C34 H34 . . 0.9300 ?
C35 C36 . . 1.421(4) y
C35 C40 . . 1.449(3) y
C36 C37 . . 1.346(4) y
C36 H36 . . 0.9300 ?
C37 C38 . . 1.423(4) y
C37 H37 . . 0.9300 ?
C38 C39 . . 1.350(4) y
C38 H38 . . 0.9300 ?
C39 C40 . . 1.423(4) y
C39 H39 . . 0.9300 ?
C41 C42 . . 1.512(3) y
C41 H41a . . 0.9600 ?
C41 H41b . . 0.9600 ?
C41 H41c . . 0.9600 ?
C42 C43 . . 1.405(3) y
C43 C44 . . 1.411(3) y
C44 C45 . . 1.510(3) y
C45 H45a . . 0.9600 ?
C45 H45b . . 0.9600 ?
C45 H45c . . 0.9600 ?
C46 C47 . . 1.507(3) y
C46 H46a . . 0.9700 ?
C46 H46b . . 0.9700 ?
C47 C48 . . 1.405(3) y
C47 C60 . . 1.410(4) y
C48 C49 . . 1.433(4) y
C48 C53 . . 1.438(3) y
C49 C50 . . 1.355(4) y
C49 H49 . . 0.9300 ?
C50 C51 . . 1.417(4) y
C50 H50 . . 0.9300 ?
C51 C52 . . 1.350(4) y
C51 H51 . . 0.9300 ?
C52 C53 . . 1.420(4) y
C52 H52 . . 0.9300 ?
C53 C54 . . 1.394(4) y
C54 C55 . . 1.383(4) y
C54 H54 . . 0.9300 ?
C55 C56 . . 1.429(4) y
C55 C60 . . 1.439(3) y
C56 C57 . . 1.346(4) y
C56 H56 . . 0.9300 ?
C57 C58 . . 1.406(4) y
C57 H57 . . 0.9300 ?
C58 C59 . . 1.348(4) y
C58 H58 . . 0.9300 ?
C59 C60 . . 1.424(4) y
C59 H59 . . 0.9300 ?
C66 C67 . . 1.543(3) y
C66 H66a . . 0.9700 ?
C66 H66b . . 0.9700 ?
C67 C80 . . 1.421(3) y
C67 C68 . . 1.423(3) y
C68 C69 . . 1.428(3) y
C68 C73 . . 1.446(3) y
C69 C70 . . 1.368(3) y
C69 H69 . . 0.9300 ?
C70 C71 . . 1.407(4) y
C70 H70 . . 0.9300 ?
C71 C72 . . 1.347(4) y
C71 H71 . . 0.9300 ?
C72 C73 . . 1.431(4) y
C72 H72 . . 0.9300 ?
C73 C74 . . 1.376(4) y
C74 C75 . . 1.385(4) y
C74 H74 . . 0.9300 ?
C75 C76 . . 1.427(4) y
C75 C80 . . 1.434(4) y
C76 C77 . . 1.333(4) y
C76 H76 . . 0.9300 ?
C77 C78 . . 1.420(4) y
C77 H77 . . 0.9300 ?
C78 C79 . . 1.361(3) y
C78 H78 . . 0.9300 ?
C79 C80 . . 1.433(3) y
C79 H79 . . 0.9300 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 MG1 N3 . . . 108.30(8) y
N2 MG1 N4 . . . 124.64(8) y
N3 MG1 N4 . . . 87.20(7) y
N2 MG1 N1 . . . 88.04(7) y
N3 MG1 N1 . . . 128.65(7) y
N4 MG1 N1 . . . 123.34(8) y
C2 N1 C26 . . . 115.06(18) y
C2 N1 MG1 . . . 125.07(15) y
C26 N1 MG1 . . . 119.60(13) y
C4 N2 C6 . . . 117.73(18) y
C4 N2 MG1 . . . 126.87(16) y
C6 N2 MG1 . . . 114.51(13) y
C42 N3 C66 . . . 117.04(17) y
C42 N3 MG1 . . . 124.64(14) y
C66 N3 MG1 . . . 117.75(13) y
C44 N4 C46 . . . 114.78(17) y
C44 N4 MG1 . . . 124.02(14) y
C46 N4 MG1 . . . 120.90(13) y
C2 C1 H1A . . . 109.5 ?
C2 C1 H1B . . . 109.5 ?
H1A C1 H1B . . . 109.5 ?
C2 C1 H1C . . . 109.5 ?
H1A C1 H1C . . . 109.5 ?
H1B C1 H1C . . . 109.5 ?
N1 C2 C3 . . . 122.7(2) y
N1 C2 C1 . . . 119.9(2) y
C3 C2 C1 . . . 117.4(2) y
C2 C3 C4 . . . 129.65(19) y
C2 C3 CL1 . . . 115.89(17) y
C4 C3 CL1 . . . 114.39(16) y
N2 C4 C3 . . . 121.1(2) y
N2 C4 C5 . . . 120.8(2) y
C3 C4 C5 . . . 117.9(2) y
C4 C5 H5A . . . 109.5 ?
C4 C5 H5B . . . 109.5 ?
H5A C5 H5B . . . 109.5 ?
C4 C5 H5C . . . 109.5 ?
H5A C5 H5C . . . 109.5 ?
H5B C5 H5C . . . 109.5 ?
N2 C6 C7 . . . 121.24(18) y
N2 C6 H6A . . . 107.0 ?
C7 C6 H6A . . . 107.0 ?
N2 C6 H6B . . . 107.0 ?
C7 C6 H6B . . . 107.0 ?
H6A C6 H6B . . . 106.8 ?
C20 C7 C8 . . . 118.9(2) y
C20 C7 C6 . . . 126.4(2) y
C8 C7 C6 . . . 114.58(19) y
C7 C8 C13 . . . 120.6(2) y
C7 C8 C9 . . . 122.7(2) y
C13 C8 C9 . . . 116.6(2) y
C10 C9 C8 . . . 121.3(3) y
C10 C9 H9 . . . 119.3 ?
C8 C9 H9 . . . 119.3 ?
C9 C10 C11 . . . 121.5(3) y
C9 C10 H10 . . . 119.3 ?
C11 C10 H10 . . . 119.3 ?
C12 C11 C10 . . . 119.7(3) y
C12 C11 H11 . . . 120.1 ?
C10 C11 H11 . . . 120.1 ?
C11 C12 C13 . . . 121.2(3) y
C11 C12 H12 . . . 119.4 ?
C13 C12 H12 . . . 119.4 ?
C14 C13 C8 . . . 119.3(2) y
C14 C13 C12 . . . 121.1(2) y
C8 C13 C12 . . . 119.6(2) y
C13 C14 C15 . . . 121.6(2) y
C13 C14 H14 . . . 119.2 ?
C15 C14 H14 . . . 119.2 ?
C14 C15 C16 . . . 120.0(2) y
C14 C15 C20 . . . 120.0(2) y
C16 C15 C20 . . . 120.0(2) y
C17 C16 C15 . . . 121.7(2) y
C17 C16 H16 . . . 119.2 ?
C15 C16 H16 . . . 119.2 ?
C16 C17 C18 . . . 119.5(2) y
C16 C17 H17 . . . 120.2 ?
C18 C17 H17 . . . 120.2 ?
C19 C18 C17 . . . 121.3(2) y
C19 C18 H18 . . . 119.4 ?
C17 C18 H18 . . . 119.4 ?
C18 C19 C20 . . . 121.7(2) y
C18 C19 H19 . . . 119.1 ?
C20 C19 H19 . . . 119.1 ?
C7 C20 C15 . . . 119.5(2) y
C7 C20 C19 . . . 124.8(2) y
C15 C20 C19 . . . 115.7(2) y
N1 C26 C27 . . . 112.98(18) y
N1 C26 H26A . . . 109.0 ?
C27 C26 H26A . . . 109.0 ?
N1 C26 H26B . . . 109.0 ?
C27 C26 H26B . . . 109.0 ?
H26A C26 H26B . . . 107.8 ?
C28 C27 C40 . . . 120.6(2) y
C28 C27 C26 . . . 119.6(2) y
C40 C27 C26 . . . 119.8(2) y
C27 C28 C29 . . . 122.8(2) y
C27 C28 C33 . . . 119.6(2) y
C29 C28 C33 . . . 117.6(2) y
C30 C29 C28 . . . 121.2(2) y
C30 C29 H29 . . . 119.4 ?
C28 C29 H29 . . . 119.4 ?
C29 C30 C31 . . . 120.9(3) y
C29 C30 H30 . . . 119.6 ?
C31 C30 H30 . . . 119.6 ?
C32 C31 C30 . . . 119.9(3) y
C32 C31 H31 . . . 120.1 ?
C30 C31 H31 . . . 120.1 ?
C31 C32 C33 . . . 121.3(2) y
C31 C32 H32 . . . 119.3 ?
C33 C32 H32 . . . 119.3 ?
C34 C33 C32 . . . 121.8(2) y
C34 C33 C28 . . . 119.2(2) y
C32 C33 C28 . . . 119.1(2) y
C35 C34 C33 . . . 122.1(2) y
C35 C34 H34 . . . 118.9 ?
C33 C34 H34 . . . 118.9 ?
C34 C35 C36 . . . 122.5(2) y
C34 C35 C40 . . . 119.1(2) y
C36 C35 C40 . . . 118.4(2) y
C37 C36 C35 . . . 122.2(2) y
C37 C36 H36 . . . 118.9 ?
C35 C36 H36 . . . 118.9 ?
C36 C37 C38 . . . 119.5(3) y
C36 C37 H37 . . . 120.3 ?
C38 C37 H37 . . . 120.3 ?
C39 C38 C37 . . . 120.7(3) y
C39 C38 H38 . . . 119.7 ?
C37 C38 H38 . . . 119.7 ?
C38 C39 C40 . . . 122.0(2) y
C38 C39 H39 . . . 119.0 ?
C40 C39 H39 . . . 119.0 ?
C27 C40 C39 . . . 123.6(2) y
C27 C40 C35 . . . 119.2(2) y
C39 C40 C35 . . . 117.2(2) y
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 ?
N3 C42 C43 . . . 121.19(19) y
N3 C42 C41 . . . 119.93(19) y
C43 C42 C41 . . . 118.73(19) y
C42 C43 C44 . . . 129.05(19) y
C42 C43 CL2 . . . 114.38(15) y
C44 C43 CL2 . . . 116.21(16) y
N4 C44 C43 . . . 122.07(19) y
N4 C44 C45 . . . 118.85(19) y
C43 C44 C45 . . . 119.04(19) y
C44 C45 H45A . . . 109.5 ?
C44 C45 H45B . . . 109.5 ?
H45A C45 H45B . . . 109.5 ?
C44 C45 H45C . . . 109.5 ?
H45A C45 H45C . . . 109.5 ?
H45B C45 H45C . . . 109.5 ?
N4 C46 C47 . . . 112.99(17) y
N4 C46 H46A . . . 109.0 ?
C47 C46 H46A . . . 109.0 ?
N4 C46 H46B . . . 109.0 ?
C47 C46 H46B . . . 109.0 ?
H46A C46 H46B . . . 107.8 ?
C48 C47 C60 . . . 120.3(2) y
C48 C47 C46 . . . 119.9(2) y
C60 C47 C46 . . . 119.7(2) y
C47 C48 C49 . . . 122.8(2) y
C47 C48 C53 . . . 119.8(2) y
C49 C48 C53 . . . 117.4(2) y
C50 C49 C48 . . . 121.2(2) y
C50 C49 H49 . . . 119.4 ?
C48 C49 H49 . . . 119.4 ?
C49 C50 C51 . . . 120.8(3) y
C49 C50 H50 . . . 119.6 ?
C51 C50 H50 . . . 119.6 ?
C52 C51 C50 . . . 120.1(3) y
C52 C51 H51 . . . 120.0 ?
C50 C51 H51 . . . 120.0 ?
C51 C52 C53 . . . 121.4(2) y
C51 C52 H52 . . . 119.3 ?
C53 C52 H52 . . . 119.3 ?
C54 C53 C52 . . . 121.7(2) y
C54 C53 C48 . . . 119.2(2) y
C52 C53 C48 . . . 119.1(2) y
C55 C54 C53 . . . 121.8(2) y
C55 C54 H54 . . . 119.1 ?
C53 C54 H54 . . . 119.1 ?
C54 C55 C56 . . . 122.0(2) y
C54 C55 C60 . . . 119.6(2) y
C56 C55 C60 . . . 118.4(2) y
C57 C56 C55 . . . 121.5(3) y
C57 C56 H56 . . . 119.3 ?
C55 C56 H56 . . . 119.3 ?
C56 C57 C58 . . . 120.3(3) y
C56 C57 H57 . . . 119.8 ?
C58 C57 H57 . . . 119.8 ?
C59 C58 C57 . . . 120.5(3) y
C59 C58 H58 . . . 119.8 ?
C57 C58 H58 . . . 119.8 ?
C58 C59 C60 . . . 122.1(3) y
C58 C59 H59 . . . 118.9 ?
C60 C59 H59 . . . 118.9 ?
C47 C60 C59 . . . 123.3(2) y
C47 C60 C55 . . . 119.4(2) y
C59 C60 C55 . . . 117.2(2) y
N3 C66 C67 . . . 120.56(17) y
N3 C66 H66A . . . 107.2 ?
C67 C66 H66A . . . 107.2 ?
N3 C66 H66B . . . 107.2 ?
C67 C66 H66B . . . 107.2 ?
H66A C66 H66B . . . 106.8 ?
C80 C67 C68 . . . 119.3(2) y
C80 C67 C66 . . . 114.46(19) y
C68 C67 C66 . . . 126.16(19) y
C67 C68 C69 . . . 125.2(2) y
C67 C68 C73 . . . 118.7(2) y
C69 C68 C73 . . . 116.0(2) y
C70 C69 C68 . . . 121.9(2) y
C70 C69 H69 . . . 119.0 ?
C68 C69 H69 . . . 119.0 ?
C69 C70 C71 . . . 121.3(3) y
C69 C70 H70 . . . 119.3 ?
C71 C70 H70 . . . 119.3 ?
C72 C71 C70 . . . 119.4(3) y
C72 C71 H71 . . . 120.3 ?
C70 C71 H71 . . . 120.3 ?
C71 C72 C73 . . . 121.8(3) y
C71 C72 H72 . . . 119.1 ?
C73 C72 H72 . . . 119.1 ?
C74 C73 C72 . . . 120.1(2) y
C74 C73 C68 . . . 120.4(2) y
C72 C73 C68 . . . 119.5(2) y
C73 C74 C75 . . . 121.9(2) y
C73 C74 H74 . . . 119.0 ?
C75 C74 H74 . . . 119.0 ?
C74 C75 C76 . . . 121.3(3) y
C74 C75 C80 . . . 119.2(2) y
C76 C75 C80 . . . 119.5(3) y
C77 C76 C75 . . . 121.7(3) y
C77 C76 H76 . . . 119.2 ?
C75 C76 H76 . . . 119.2 ?
C76 C77 C78 . . . 120.0(3) y
C76 C77 H77 . . . 120.0 ?
C78 C77 H77 . . . 120.0 ?
C79 C78 C77 . . . 120.5(3) y
C79 C78 H78 . . . 119.7 ?
C77 C78 H78 . . . 119.7 ?
C78 C79 C80 . . . 121.7(3) y
C78 C79 H79 . . . 119.2 ?
C80 C79 H79 . . . 119.2 ?
C67 C80 C79 . . . 123.1(2) y
C67 C80 C75 . . . 120.4(2) y
C79 C80 C75 . . . 116.5(2) y







_database_code_depnum_ccdc_archive 'CCDC 972599'
