# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_dm13161
_database_code_depnum_ccdc_archive 'CCDC 1040047'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H86 N4 O2 Zn'
_chemical_formula_weight         1501.15

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.188(2)
_cell_length_b                   14.372(2)
_cell_length_c                   24.466(5)
_cell_angle_alpha                103.998(5)
_cell_angle_beta                 95.315(5)
_cell_angle_gamma                112.577(3)
_cell_volume                     4373.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2806
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      23.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9488
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31704
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.1526
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             17112
_reflns_number_gt                9153
_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)+(0.1058P)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         17112
_refine_ls_number_parameters     1016
_refine_ls_number_restraints     618
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2214
_refine_ls_wR_factor_gt          0.1861
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.005 0.500 552 157 ' '
2 0.000 0.500 0.000 317 78 ' '
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40669(4) 0.45065(4) 0.26822(2) 0.01736(15) Uani 1 1 d . . .
N1 N 0.4176(3) 0.5476(3) 0.21908(15) 0.0175(8) Uani 1 1 d . . .
N2 N 0.2246(4) 0.4002(3) 0.1184(2) 0.0421(12) Uani 1 1 d . . .
N3 N 0.5100(3) 0.5466(3) 0.34485(15) 0.0161(8) Uani 1 1 d . . .
N4 N 0.6512(3) 0.7698(3) 0.48773(17) 0.0260(9) Uani 1 1 d . . .
O1 O 0.4457(2) 0.3574(2) 0.21413(13) 0.0210(7) Uani 1 1 d . . .
O2 O 0.2885(2) 0.4095(2) 0.30152(13) 0.0202(7) Uani 1 1 d . . .
C1 C 0.5249(3) 0.3995(3) 0.18896(18) 0.0166(9) Uani 1 1 d . . .
C2 C 0.5855(3) 0.3440(3) 0.17206(18) 0.0170(9) Uani 1 1 d . . .
C3 C 0.6773(4) 0.3970(4) 0.1543(2) 0.0270(11) Uani 1 1 d . . .
H3 H 0.7217 0.3623 0.1460 0.032 Uiso 1 1 calc R . .
C4 C 0.7075(4) 0.4985(4) 0.1482(2) 0.0255(11) Uani 1 1 d . . .
C5 C 0.6393(3) 0.5421(4) 0.1566(2) 0.0224(10) Uani 1 1 d . . .
H5 H 0.6536 0.6064 0.1479 0.027 Uiso 1 1 calc R . .
C6 C 0.5479(3) 0.4985(3) 0.17769(19) 0.0212(10) Uani 1 1 d . . .
C7 C 0.4875(3) 0.5589(3) 0.1874(2) 0.0193(10) Uani 1 1 d . . .
H7 H 0.4998 0.6123 0.1690 0.023 Uiso 1 1 calc R . .
C8 C 0.3588(3) 0.6112(3) 0.22508(19) 0.0158(9) Uani 1 1 d . . .
C9 C 0.3492(3) 0.6529(3) 0.2815(2) 0.0211(10) Uani 1 1 d U . .
H9 H 0.3841 0.6423 0.3128 0.025 Uiso 1 1 calc R . .
C10 C 0.2893(3) 0.7092(3) 0.2915(2) 0.0252(10) Uani 1 1 d U . .
H10 H 0.2855 0.7391 0.3299 0.030 Uiso 1 1 calc R . .
C11 C 0.2336(3) 0.7231(3) 0.2455(2) 0.0205(9) Uani 1 1 d U . .
C12 C 0.1675(4) 0.7733(4) 0.2540(2) 0.0271(11) Uani 1 1 d U . .
H12 H 0.1648 0.8053 0.2923 0.033 Uiso 1 1 calc R . .
C13 C 0.1070(4) 0.7783(4) 0.2100(2) 0.0305(11) Uani 1 1 d U . .
H13 H 0.0614 0.8118 0.2173 0.037 Uiso 1 1 calc R . .
C14 C 0.1122(4) 0.7323(4) 0.1518(2) 0.0331(12) Uani 1 1 d U . .
H14 H 0.0694 0.7351 0.1205 0.040 Uiso 1 1 calc R . .
C15 C 0.1781(4) 0.6849(4) 0.1413(2) 0.0266(11) Uani 1 1 d U . .
H15 H 0.1814 0.6556 0.1027 0.032 Uiso 1 1 calc R . .
C16 C 0.2429(3) 0.6789(3) 0.1880(2) 0.0202(9) Uani 1 1 d U . .
C17 C 0.3084(3) 0.6229(3) 0.17654(19) 0.0180(9) Uani 1 1 d U . .
C18 C 0.3199(3) 0.5807(4) 0.1176(2) 0.0214(10) Uani 1 1 d U . .
C19 C 0.3804(4) 0.6526(4) 0.0887(2) 0.0261(10) Uani 1 1 d U . .
C20 C 0.4198(4) 0.7646(4) 0.1110(2) 0.0264(11) Uani 1 1 d U . .
H20 H 0.4052 0.7939 0.1467 0.032 Uiso 1 1 calc R . .
C21 C 0.4761(4) 0.8302(4) 0.0842(2) 0.0351(12) Uani 1 1 d U . .
H21 H 0.4996 0.9043 0.1003 0.042 Uiso 1 1 calc R . .
C22 C 0.5013(4) 0.7891(4) 0.0311(2) 0.0347(12) Uani 1 1 d U . .
H22 H 0.5421 0.8355 0.0121 0.042 Uiso 1 1 calc R . .
C23 C 0.4664(4) 0.6828(4) 0.0082(2) 0.0370(13) Uani 1 1 d U . .
H23 H 0.4833 0.6556 -0.0270 0.044 Uiso 1 1 calc R . .
C24 C 0.4053(4) 0.6119(4) 0.0357(2) 0.0307(11) Uani 1 1 d U . .
C25 C 0.3694(4) 0.5008(4) 0.0123(2) 0.0336(12) Uani 1 1 d U . .
H25 H 0.3869 0.4733 -0.0227 0.040 Uiso 1 1 calc R . .
C26 C 0.3111(4) 0.4328(4) 0.0386(2) 0.0336(12) Uani 1 1 d U . .
H26 H 0.2881 0.3589 0.0217 0.040 Uiso 1 1 calc R . .
C27 C 0.2830(4) 0.4730(4) 0.0933(2) 0.0278(11) Uani 1 1 d U . .
C28 C 0.1431(4) 0.4113(4) 0.1451(2) 0.0399(14) Uani 1 1 d . . .
H28A H 0.1616 0.4222 0.1865 0.060 Uiso 1 1 calc R . .
H28B H 0.0784 0.3471 0.1282 0.060 Uiso 1 1 calc R . .
H28C H 0.1330 0.4721 0.1391 0.060 Uiso 1 1 calc R . .
C29 C 0.2271(5) 0.2973(4) 0.1078(3) 0.0457(15) Uani 1 1 d . . .
H29A H 0.1729 0.2470 0.0741 0.069 Uiso 1 1 calc R . .
H29B H 0.2144 0.2725 0.1415 0.069 Uiso 1 1 calc R . .
H29C H 0.2956 0.3031 0.1006 0.069 Uiso 1 1 calc R . .
C30 C 0.8091(4) 0.5533(4) 0.1324(3) 0.0399(14) Uani 1 1 d . . .
H30A H 0.8000 0.5921 0.1060 0.060 Uiso 1 1 calc R . .
H30B H 0.8335 0.5009 0.1136 0.060 Uiso 1 1 calc R . .
H30C H 0.8607 0.6028 0.1673 0.060 Uiso 1 1 calc R . .
C31 C 0.5578(3) 0.2319(3) 0.1793(2) 0.0218(10) Uani 1 1 d U . .
C32 C 0.5731(4) 0.2479(4) 0.2438(2) 0.0254(10) Uani 1 1 d U . .
C33 C 0.4916(4) 0.2199(4) 0.2730(2) 0.0336(12) Uani 1 1 d U . .
H33 H 0.4216 0.1885 0.2520 0.040 Uiso 1 1 calc R . .
C34 C 0.5100(5) 0.2366(4) 0.3317(2) 0.0396(13) Uani 1 1 d U . .
H34 H 0.4533 0.2143 0.3504 0.048 Uiso 1 1 calc R . .
C35 C 0.6136(5) 0.2869(4) 0.3638(2) 0.0420(14) Uani 1 1 d U . .
H35 H 0.6265 0.2972 0.4041 0.050 Uiso 1 1 calc R . .
C36 C 0.6959(5) 0.3210(4) 0.3368(2) 0.0364(13) Uani 1 1 d U . .
H36 H 0.7656 0.3580 0.3584 0.044 Uiso 1 1 calc R . .
C37 C 0.6750(4) 0.3002(3) 0.2771(2) 0.0256(10) Uani 1 1 d U . .
H37 H 0.7318 0.3223 0.2584 0.031 Uiso 1 1 calc R . .
C38 C 0.4455(3) 0.1521(3) 0.1453(2) 0.0229(10) Uani 1 1 d U . .
C39 C 0.4023(4) 0.0515(4) 0.1530(2) 0.0314(12) Uani 1 1 d U . .
H39 H 0.4375 0.0372 0.1827 0.038 Uiso 1 1 calc R . .
C40 C 0.3098(4) -0.0270(4) 0.1185(3) 0.0376(13) Uani 1 1 d U . .
H40 H 0.2833 -0.0951 0.1238 0.045 Uiso 1 1 calc R . .
C41 C 0.2569(4) -0.0069(4) 0.0771(2) 0.0365(13) Uani 1 1 d U . .
H41 H 0.1922 -0.0605 0.0542 0.044 Uiso 1 1 calc R . .
C42 C 0.2965(4) 0.0915(4) 0.0680(2) 0.0382(13) Uani 1 1 d U . .
H42 H 0.2596 0.1053 0.0388 0.046 Uiso 1 1 calc R . .
C43 C 0.3911(4) 0.1696(4) 0.1021(2) 0.0287(11) Uani 1 1 d U . .
H43 H 0.4187 0.2365 0.0954 0.034 Uiso 1 1 calc R . .
C44 C 0.6252(4) 0.1772(4) 0.1498(2) 0.0260(10) Uani 1 1 d U . .
C45 C 0.6286(4) 0.1668(4) 0.0924(2) 0.0318(11) Uani 1 1 d U . .
H45 H 0.5958 0.1987 0.0723 0.038 Uiso 1 1 calc R . .
C46 C 0.6782(4) 0.1115(4) 0.0643(2) 0.0409(13) Uani 1 1 d U . .
H46 H 0.6791 0.1055 0.0248 0.049 Uiso 1 1 calc R . .
C47 C 0.7270(4) 0.0642(4) 0.0918(3) 0.0428(14) Uani 1 1 d U . .
H47 H 0.7647 0.0290 0.0726 0.051 Uiso 1 1 calc R . .
C48 C 0.7198(4) 0.0694(4) 0.1478(3) 0.0392(13) Uani 1 1 d U . .
H48 H 0.7488 0.0328 0.1665 0.047 Uiso 1 1 calc R . .
C49 C 0.6707(4) 0.1270(4) 0.1784(2) 0.0306(11) Uani 1 1 d U . .
H49 H 0.6685 0.1317 0.2176 0.037 Uiso 1 1 calc R . .
C50 C 0.2867(3) 0.4222(3) 0.35627(19) 0.0173(9) Uani 1 1 d U . .
C51 C 0.1902(3) 0.3677(3) 0.37316(19) 0.0186(9) Uani 1 1 d U . .
C52 C 0.1880(3) 0.3771(3) 0.4299(2) 0.0215(10) Uani 1 1 d U . .
H52 H 0.1245 0.3377 0.4396 0.026 Uiso 1 1 calc R . .
C53 C 0.2769(4) 0.4436(3) 0.4753(2) 0.0217(10) Uani 1 1 d U . .
C54 C 0.3673(4) 0.4977(4) 0.4607(2) 0.0245(10) Uani 1 1 d U . .
H54 H 0.4267 0.5432 0.4905 0.029 Uiso 1 1 calc R . .
C55 C 0.3771(3) 0.4890(3) 0.4018(2) 0.0201(10) Uani 1 1 d U . .
C56 C 0.4785(3) 0.5455(3) 0.39297(19) 0.0168(9) Uani 1 1 d U . .
H56 H 0.5303 0.5884 0.4269 0.020 Uiso 1 1 calc R . .
C57 C 0.6180(3) 0.6031(3) 0.34576(18) 0.0177(9) Uani 1 1 d U . .
C58 C 0.6680(3) 0.5414(4) 0.3187(2) 0.0225(10) Uani 1 1 d U . .
H58 H 0.6291 0.4670 0.3039 0.027 Uiso 1 1 calc R . .
C59 C 0.7679(3) 0.5834(4) 0.3130(2) 0.0234(10) Uani 1 1 d U . .
H59 H 0.7989 0.5387 0.2959 0.028 Uiso 1 1 calc R . .
C60 C 0.8270(3) 0.6950(3) 0.3327(2) 0.0220(10) Uani 1 1 d U . .
C61 C 0.9296(4) 0.7427(4) 0.3264(2) 0.0349(12) Uani 1 1 d U . .
H61 H 0.9616 0.6994 0.3088 0.042 Uiso 1 1 calc R . .
C62 C 0.9853(4) 0.8496(4) 0.3447(3) 0.0374(13) Uani 1 1 d U . .
H62 H 1.0553 0.8804 0.3401 0.045 Uiso 1 1 calc R . .
C63 C 0.9388(4) 0.9129(4) 0.3702(2) 0.0332(12) Uani 1 1 d U . .
H63 H 0.9775 0.9874 0.3834 0.040 Uiso 1 1 calc R . .
C64 C 0.8379(4) 0.8694(4) 0.3766(2) 0.0257(10) Uani 1 1 d U . .
H64 H 0.8071 0.9149 0.3927 0.031 Uiso 1 1 calc R . .
C65 C 0.7786(3) 0.7601(3) 0.3601(2) 0.0206(9) Uani 1 1 d U . .
C66 C 0.6713(3) 0.7115(3) 0.36601(19) 0.0180(9) Uani 1 1 d U . .
C67 C 0.6228(3) 0.7850(3) 0.3907(2) 0.0197(9) Uani 1 1 d U . .
C68 C 0.5873(3) 0.8333(4) 0.3523(2) 0.0273(11) Uani 1 1 d U . .
C69 C 0.5987(4) 0.8125(4) 0.2944(2) 0.0276(11) Uani 1 1 d U . .
H69 H 0.6277 0.7644 0.2797 0.033 Uiso 1 1 calc R . .
C70 C 0.5680(4) 0.8616(4) 0.2592(2) 0.0324(12) Uani 1 1 d U . .
H70 H 0.5778 0.8481 0.2206 0.039 Uiso 1 1 calc R . .
C71 C 0.5239(4) 0.9291(4) 0.2784(3) 0.0467(15) Uani 1 1 d U . .
H71 H 0.5028 0.9612 0.2529 0.056 Uiso 1 1 calc R . .
C72 C 0.5092(4) 0.9520(4) 0.3349(3) 0.0458(15) Uani 1 1 d U . .
H72 H 0.4787 0.9993 0.3484 0.055 Uiso 1 1 calc R . .
C73 C 0.5416(4) 0.9019(4) 0.3718(2) 0.0310(12) Uani 1 1 d U . .
C74 C 0.5289(4) 0.9220(4) 0.4299(2) 0.0374(13) Uani 1 1 d U . .
H74 H 0.4965 0.9674 0.4436 0.045 Uiso 1 1 calc R . .
C75 C 0.5622(4) 0.8777(4) 0.4660(2) 0.0328(12) Uani 1 1 d U . .
H75 H 0.5529 0.8924 0.5046 0.039 Uiso 1 1 calc R . .
C76 C 0.6110(4) 0.8093(4) 0.4468(2) 0.0253(10) Uani 1 1 d U . .
C77 C 0.6047(5) 0.7670(4) 0.5383(2) 0.0416(14) Uani 1 1 d . . .
H77A H 0.6301 0.8389 0.5646 0.062 Uiso 1 1 calc R . .
H77B H 0.6241 0.7232 0.5581 0.062 Uiso 1 1 calc R . .
H77C H 0.5286 0.7369 0.5264 0.062 Uiso 1 1 calc R . .
C78 C 0.7650(4) 0.8201(4) 0.5060(2) 0.0342(13) Uani 1 1 d . . .
H78A H 0.7966 0.8230 0.4722 0.051 Uiso 1 1 calc R . .
H78B H 0.7875 0.7789 0.5265 0.051 Uiso 1 1 calc R . .
H78C H 0.7872 0.8920 0.5317 0.051 Uiso 1 1 calc R . .
C79 C 0.2672(4) 0.4529(4) 0.5364(2) 0.0341(12) Uani 1 1 d U . .
H79A H 0.3349 0.5007 0.5619 0.051 Uiso 1 1 calc R . .
H79B H 0.2446 0.3830 0.5421 0.051 Uiso 1 1 calc R . .
H79C H 0.2157 0.4812 0.5452 0.051 Uiso 1 1 calc R . .
C80 C 0.0948(3) 0.2877(3) 0.32394(19) 0.0196(9) Uani 1 1 d U . .
C81 C 0.0589(3) 0.3433(3) 0.28540(19) 0.0189(9) Uani 1 1 d U . .
C82 C 0.0901(4) 0.4508(4) 0.3010(2) 0.0263(11) Uani 1 1 d U . .
H82 H 0.1455 0.4949 0.3332 0.032 Uiso 1 1 calc R . .
C83 C 0.0419(4) 0.4960(4) 0.2702(3) 0.0361(12) Uani 1 1 d U . .
H83 H 0.0645 0.5705 0.2825 0.043 Uiso 1 1 calc R . .
C84 C -0.0351(4) 0.4380(5) 0.2238(3) 0.0410(14) Uani 1 1 d U . .
H84 H -0.0671 0.4706 0.2037 0.049 Uiso 1 1 calc R . .
C85 C -0.0674(4) 0.3290(5) 0.2057(2) 0.0399(14) Uani 1 1 d U . .
H85 H -0.1210 0.2868 0.1724 0.048 Uiso 1 1 calc R . .
C86 C -0.0222(4) 0.2825(4) 0.2356(2) 0.0290(11) Uani 1 1 d U . .
H86 H -0.0455 0.2079 0.2229 0.035 Uiso 1 1 calc R . .
C87 C 0.1322(3) 0.2035(3) 0.2927(2) 0.0218(10) Uani 1 1 d U . .
C88 C 0.1524(4) 0.1916(4) 0.2383(2) 0.0302(11) Uani 1 1 d U . .
H88 H 0.1383 0.2331 0.2166 0.036 Uiso 1 1 calc R . .
C89 C 0.1932(4) 0.1204(4) 0.2135(3) 0.0372(13) Uani 1 1 d U . .
H89 H 0.2064 0.1140 0.1757 0.045 Uiso 1 1 calc R . .
C90 C 0.2140(4) 0.0599(4) 0.2445(3) 0.0366(13) Uani 1 1 d U . .
H90 H 0.2414 0.0111 0.2284 0.044 Uiso 1 1 calc R . .
C91 C 0.1941(4) 0.0715(4) 0.3004(3) 0.0345(12) Uani 1 1 d U . .
H91 H 0.2077 0.0299 0.3222 0.041 Uiso 1 1 calc R . .
C92 C 0.1545(3) 0.1436(4) 0.3241(2) 0.0283(11) Uani 1 1 d U . .
H92 H 0.1427 0.1517 0.3622 0.034 Uiso 1 1 calc R . .
C93 C -0.0065(3) 0.2347(4) 0.3457(2) 0.0224(10) Uani 1 1 d U . .
C94 C -0.0714(4) 0.1265(4) 0.3198(2) 0.0309(12) Uani 1 1 d U . .
H94 H -0.0492 0.0833 0.2932 0.037 Uiso 1 1 calc R . .
C95 C -0.1697(4) 0.0833(5) 0.3341(3) 0.0437(14) Uani 1 1 d U . .
H95 H -0.2145 0.0107 0.3159 0.052 Uiso 1 1 calc R . .
C96 C -0.2024(4) 0.1429(5) 0.3734(3) 0.0473(15) Uani 1 1 d U . .
H96 H -0.2679 0.1120 0.3836 0.057 Uiso 1 1 calc R . .
C97 C -0.1390(4) 0.2482(4) 0.3978(3) 0.0373(13) Uani 1 1 d U . .
H97 H -0.1605 0.2908 0.4252 0.045 Uiso 1 1 calc R . .
C98 C -0.0440(4) 0.2928(4) 0.3828(2) 0.0265(11) Uani 1 1 d U . .
H98 H -0.0030 0.3667 0.3990 0.032 Uiso 1 1 calc R . .
C99 C 0.9440(8) 0.9207(13) 0.0538(6) 0.180(5) Uani 1 1 d U . .
H99A H 0.9706 0.9977 0.0635 0.270 Uiso 1 1 calc R . .
H99B H 0.8944 0.8877 0.0167 0.270 Uiso 1 1 calc R . .
H99C H 1.0022 0.9001 0.0512 0.270 Uiso 1 1 calc R . .
C100 C 0.8916(7) 0.8856(8) 0.0983(5) 0.104(3) Uani 1 1 d U . .
C101 C 0.7807(6) 0.8329(6) 0.0865(4) 0.075(2) Uani 1 1 d U . .
H101 H 0.7421 0.8158 0.0488 0.090 Uiso 1 1 calc R . .
C102 C 0.7299(7) 0.8071(6) 0.1286(4) 0.079(2) Uani 1 1 d U . .
H102 H 0.6561 0.7701 0.1208 0.095 Uiso 1 1 calc R . .
C103 C 0.7899(8) 0.8369(7) 0.1845(4) 0.092(2) Uani 1 1 d U . .
H103 H 0.7542 0.8225 0.2146 0.111 Uiso 1 1 calc R . .
C104 C 0.8859(8) 0.8804(7) 0.1963(4) 0.092(3) Uani 1 1 d U . .
H104 H 0.9223 0.8931 0.2339 0.111 Uiso 1 1 calc R . .
C105 C 0.9406(7) 0.9107(7) 0.1555(4) 0.093(2) Uani 1 1 d U . .
H105 H 1.0141 0.9499 0.1664 0.112 Uiso 1 1 calc RU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.885(3) . ?
Zn1 O1 1.923(3) . ?
Zn1 N1 2.023(3) . ?
Zn1 N3 2.062(4) . ?
N1 C7 1.299(6) . ?
N1 C8 1.448(5) . ?
N2 C27 1.378(7) . ?
N2 C28 1.422(7) . ?
N2 C29 1.454(6) . ?
N3 C56 1.299(5) . ?
N3 C57 1.427(5) . ?
N4 C76 1.438(6) . ?
N4 C77 1.458(6) . ?
N4 C78 1.464(6) . ?
O1 C1 1.340(5) . ?
O2 C50 1.312(5) . ?
C1 C2 1.407(6) . ?
C1 C6 1.434(6) . ?
C2 C3 1.403(6) . ?
C2 C31 1.563(6) . ?
C3 C4 1.404(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.345(6) . ?
C4 C30 1.493(7) . ?
C5 C6 1.413(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.433(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(6) . ?
C8 C17 1.408(6) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(6) . ?
C11 C16 1.436(6) . ?
C12 C13 1.347(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.439(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.361(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.441(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.450(6) . ?
C17 C18 1.472(6) . ?
C18 C27 1.379(6) . ?
C18 C19 1.447(7) . ?
C19 C20 1.424(7) . ?
C19 C24 1.424(7) . ?
C20 C21 1.333(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.358(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.420(7) . ?
C25 C26 1.353(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.478(7) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(7) . ?
C31 C38 1.560(6) . ?
C31 C44 1.577(6) . ?
C32 C33 1.395(7) . ?
C32 C37 1.404(7) . ?
C33 C34 1.378(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.381(7) . ?
C38 C39 1.405(6) . ?
C39 C40 1.380(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.357(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.382(7) . ?
C44 C49 1.395(6) . ?
C45 C46 1.362(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.404(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.442(6) . ?
C50 C51 1.448(6) . ?
C51 C52 1.366(6) . ?
C51 C80 1.562(6) . ?
C52 C53 1.428(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.353(6) . ?
C53 C79 1.493(7) . ?
C54 C55 1.439(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.422(6) . ?
C56 H56 0.9500 . ?
C57 C66 1.377(6) . ?
C57 C58 1.420(6) . ?
C58 C59 1.347(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.423(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.393(6) . ?
C60 C65 1.440(6) . ?
C61 C62 1.363(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.382(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.366(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.397(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.449(6) . ?
C66 C67 1.510(6) . ?
C67 C76 1.374(7) . ?
C67 C68 1.455(6) . ?
C68 C73 1.393(7) . ?
C68 C69 1.415(7) . ?
C69 C70 1.375(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.361(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.398(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.427(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.422(8) . ?
C74 C75 1.355(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.423(7) . ?
C75 H75 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.541(6) . ?
C80 C93 1.558(6) . ?
C80 C87 1.565(6) . ?
C81 C82 1.373(6) . ?
C81 C86 1.422(6) . ?
C82 C83 1.393(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.337(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.391(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.369(7) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.371(7) . ?
C87 C92 1.386(6) . ?
C88 C89 1.404(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.375(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.406(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.394(7) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C98 1.367(7) . ?
C93 C94 1.409(7) . ?
C94 C95 1.408(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.366(9) . ?
C95 H95 0.9500 . ?
C96 C97 1.368(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.379(7) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C100 1.455(14) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C105 1.398(13) . ?
C100 C101 1.424(11) . ?
C101 C102 1.355(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.414(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.231(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.373(13) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 125.87(13) . . ?
O2 Zn1 N1 117.78(13) . . ?
O1 Zn1 N1 93.97(14) . . ?
O2 Zn1 N3 95.14(14) . . ?
O1 Zn1 N3 119.02(14) . . ?
N1 Zn1 N3 104.81(14) . . ?
C7 N1 C8 122.0(3) . . ?
C7 N1 Zn1 117.2(3) . . ?
C8 N1 Zn1 120.4(3) . . ?
C27 N2 C28 122.0(4) . . ?
C27 N2 C29 121.1(5) . . ?
C28 N2 C29 115.5(5) . . ?
C56 N3 C57 119.8(4) . . ?
C56 N3 Zn1 119.2(3) . . ?
C57 N3 Zn1 120.5(3) . . ?
C76 N4 C77 116.2(4) . . ?
C76 N4 C78 114.3(4) . . ?
C77 N4 C78 109.2(4) . . ?
C1 O1 Zn1 118.8(3) . . ?
C50 O2 Zn1 127.5(3) . . ?
O1 C1 C2 119.1(4) . . ?
O1 C1 C6 121.6(4) . . ?
C2 C1 C6 119.3(4) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C31 121.2(4) . . ?
C1 C2 C31 120.8(4) . . ?
C2 C3 C4 123.8(4) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 116.3(4) . . ?
C5 C4 C30 122.5(4) . . ?
C3 C4 C30 121.2(4) . . ?
C4 C5 C6 124.3(4) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C5 C6 C7 116.8(4) . . ?
C5 C6 C1 117.6(4) . . ?
C7 C6 C1 125.6(4) . . ?
N1 C7 C6 126.2(4) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C9 C8 C17 122.8(4) . . ?
C9 C8 N1 115.8(4) . . ?
C17 C8 N1 121.2(4) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 C16 119.7(4) . . ?
C10 C11 C16 118.1(4) . . ?
C13 C12 C11 122.4(5) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 117.4(4) . . ?
C11 C16 C17 122.0(4) . . ?
C15 C16 C17 120.5(4) . . ?
C8 C17 C16 115.6(4) . . ?
C8 C17 C18 122.8(4) . . ?
C16 C17 C18 121.6(4) . . ?
C27 C18 C19 120.5(4) . . ?
C27 C18 C17 119.5(4) . . ?
C19 C18 C17 119.6(4) . . ?
C20 C19 C24 116.8(5) . . ?
C20 C19 C18 123.5(4) . . ?
C24 C19 C18 119.7(4) . . ?
C21 C20 C19 122.9(5) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.5(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 121.9(5) . . ?
C23 C24 C19 119.4(5) . . ?
C25 C24 C19 118.7(5) . . ?
C26 C25 C24 121.9(5) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
N2 C27 C18 123.4(5) . . ?
N2 C27 C26 117.9(4) . . ?
C18 C27 C26 118.6(5) . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C30 H30A 109.5 . . ?
C4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C38 113.7(4) . . ?
C32 C31 C2 106.0(4) . . ?
C38 C31 C2 111.4(4) . . ?
C32 C31 C44 112.5(4) . . ?
C38 C31 C44 101.0(4) . . ?
C2 C31 C44 112.5(4) . . ?
C33 C32 C37 117.1(5) . . ?
C33 C32 C31 124.1(4) . . ?
C37 C32 C31 118.7(4) . . ?
C34 C33 C32 121.6(5) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 118.8(5) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C36 C37 C32 122.4(5) . . ?
C36 C37 H37 118.8 . . ?
C32 C37 H37 118.8 . . ?
C43 C38 C39 117.2(4) . . ?
C43 C38 C31 123.1(4) . . ?
C39 C38 C31 119.1(4) . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.5(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C43 119.2(5) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C38 C43 C42 121.5(5) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C49 118.8(5) . . ?
C45 C44 C31 119.8(4) . . ?
C49 C44 C31 120.8(4) . . ?
C46 C45 C44 121.3(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 121.3(5) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 118.1(5) . . ?
C48 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
C47 C48 C49 122.0(5) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C44 C49 C48 118.4(5) . . ?
C44 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
O2 C50 C55 123.3(4) . . ?
O2 C50 C51 119.7(4) . . ?
C55 C50 C51 117.0(4) . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 C80 122.0(4) . . ?
C50 C51 C80 117.1(4) . . ?
C51 C52 C53 122.9(4) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C54 C53 C52 117.8(4) . . ?
C54 C53 C79 122.4(4) . . ?
C52 C53 C79 119.8(4) . . ?
C53 C54 C55 122.7(4) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C56 C55 C54 116.3(4) . . ?
C56 C55 C50 124.5(4) . . ?
C54 C55 C50 119.2(4) . . ?
N3 C56 C55 129.0(4) . . ?
N3 C56 H56 115.5 . . ?
C55 C56 H56 115.5 . . ?
C66 C57 C58 119.7(4) . . ?
C66 C57 N3 124.3(4) . . ?
C58 C57 N3 115.7(4) . . ?
C59 C58 C57 123.1(4) . . ?
C59 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
C58 C59 C60 119.8(4) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C61 C60 C59 122.1(4) . . ?
C61 C60 C65 119.3(4) . . ?
C59 C60 C65 118.6(4) . . ?
C62 C61 C60 121.9(5) . . ?
C62 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C61 C62 C63 119.2(5) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 120.8(5) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 122.2(5) . . ?
C63 C64 H64 118.9 . . ?
C65 C64 H64 118.9 . . ?
C64 C65 C60 116.6(4) . . ?
C64 C65 C66 123.5(4) . . ?
C60 C65 C66 119.7(4) . . ?
C57 C66 C65 119.0(4) . . ?
C57 C66 C67 124.0(4) . . ?
C65 C66 C67 116.9(4) . . ?
C76 C67 C68 118.4(4) . . ?
C76 C67 C66 124.3(4) . . ?
C68 C67 C66 117.3(4) . . ?
C73 C68 C69 118.2(4) . . ?
C73 C68 C67 120.8(5) . . ?
C69 C68 C67 121.0(4) . . ?
C70 C69 C68 120.3(5) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C71 C70 C69 121.4(5) . . ?
C71 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C70 C71 C72 121.1(5) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C71 C72 C73 117.7(5) . . ?
C71 C72 H72 121.1 . . ?
C73 C72 H72 121.1 . . ?
C68 C73 C74 118.3(5) . . ?
C68 C73 C72 121.2(5) . . ?
C74 C73 C72 120.5(5) . . ?
C75 C74 C73 121.2(5) . . ?
C75 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C74 C75 C76 120.8(5) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C67 C76 C75 120.4(4) . . ?
C67 C76 N4 120.9(4) . . ?
C75 C76 N4 118.7(4) . . ?
N4 C77 H77A 109.5 . . ?
N4 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N4 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N4 C78 H78A 109.5 . . ?
N4 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N4 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C53 C79 H79A 109.5 . . ?
C53 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C53 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C93 101.1(3) . . ?
C81 C80 C51 111.8(3) . . ?
C93 C80 C51 113.8(4) . . ?
C81 C80 C87 115.3(4) . . ?
C93 C80 C87 111.0(3) . . ?
C51 C80 C87 104.1(3) . . ?
C82 C81 C86 116.4(4) . . ?
C82 C81 C80 122.9(4) . . ?
C86 C81 C80 120.0(4) . . ?
C81 C82 C83 121.0(5) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C84 C83 C82 122.1(5) . . ?
C84 C83 H83 118.9 . . ?
C82 C83 H83 118.9 . . ?
C83 C84 C85 118.7(5) . . ?
C83 C84 H84 120.6 . . ?
C85 C84 H84 120.6 . . ?
C86 C85 C84 120.3(5) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C81 121.5(5) . . ?
C85 C86 H86 119.3 . . ?
C81 C86 H86 119.3 . . ?
C88 C87 C92 118.1(4) . . ?
C88 C87 C80 124.3(4) . . ?
C92 C87 C80 117.3(4) . . ?
C87 C88 C89 122.4(5) . . ?
C87 C88 H88 118.8 . . ?
C89 C88 H88 118.8 . . ?
C90 C89 C88 119.3(5) . . ?
C90 C89 H89 120.3 . . ?
C88 C89 H89 120.3 . . ?
C89 C90 C91 118.9(5) . . ?
C89 C90 H90 120.5 . . ?
C91 C90 H90 120.5 . . ?
C92 C91 C90 120.5(5) . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C87 C92 C91 120.6(5) . . ?
C87 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C98 C93 C94 117.5(4) . . ?
C98 C93 C80 121.8(4) . . ?
C94 C93 C80 119.8(4) . . ?
C95 C94 C93 119.0(5) . . ?
C95 C94 H94 120.5 . . ?
C93 C94 H94 120.5 . . ?
C96 C95 C94 121.7(5) . . ?
C96 C95 H95 119.2 . . ?
C94 C95 H95 119.2 . . ?
C95 C96 C97 118.7(5) . . ?
C95 C96 H96 120.7 . . ?
C97 C96 H96 120.7 . . ?
C96 C97 C98 120.5(6) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 H97 119.8 . . ?
C93 C98 C97 122.5(5) . . ?
C93 C98 H98 118.8 . . ?
C97 C98 H98 118.8 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C105 C100 C101 115.2(10) . . ?
C105 C100 C99 124.9(10) . . ?
C101 C100 C99 119.4(9) . . ?
C102 C101 C100 120.4(9) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C103 118.2(9) . . ?
C101 C102 H102 120.9 . . ?
C103 C102 H102 120.9 . . ?
C104 C103 C102 123.5(11) . . ?
C104 C103 H103 118.3 . . ?
C102 C103 H103 118.3 . . ?
C103 C104 C105 120.3(10) . . ?
C103 C104 H104 119.8 . . ?
C105 C104 H104 119.8 . . ?
C104 C105 C100 122.2(9) . . ?
C104 C105 H105 118.9 . . ?
C100 C105 H105 118.9 . . ?

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
O2 Zn1 N1 C7 -166.8(3) . . . . ?
O1 Zn1 N1 C7 -32.4(3) . . . . ?
N3 Zn1 N1 C7 89.0(3) . . . . ?
O2 Zn1 N1 C8 20.7(3) . . . . ?
O1 Zn1 N1 C8 155.2(3) . . . . ?
N3 Zn1 N1 C8 -83.4(3) . . . . ?
O2 Zn1 N3 C56 8.9(3) . . . . ?
O1 Zn1 N3 C56 -127.4(3) . . . . ?
N1 Zn1 N3 C56 129.4(3) . . . . ?
O2 Zn1 N3 C57 -179.2(3) . . . . ?
O1 Zn1 N3 C57 44.5(3) . . . . ?
N1 Zn1 N3 C57 -58.7(3) . . . . ?
O2 Zn1 O1 C1 172.0(3) . . . . ?
N1 Zn1 O1 C1 43.2(3) . . . . ?
N3 Zn1 O1 C1 -66.2(3) . . . . ?
O1 Zn1 O2 C50 118.1(3) . . . . ?
N1 Zn1 O2 C50 -123.4(3) . . . . ?
N3 Zn1 O2 C50 -13.7(3) . . . . ?
Zn1 O1 C1 C2 150.7(3) . . . . ?
Zn1 O1 C1 C6 -30.8(5) . . . . ?
O1 C1 C2 C3 -170.1(4) . . . . ?
C6 C1 C2 C3 11.3(6) . . . . ?
O1 C1 C2 C31 3.3(6) . . . . ?
C6 C1 C2 C31 -175.3(4) . . . . ?
C1 C2 C3 C4 -5.2(7) . . . . ?
C31 C2 C3 C4 -178.6(4) . . . . ?
C2 C3 C4 C5 -4.3(7) . . . . ?
C2 C3 C4 C30 176.4(5) . . . . ?
C3 C4 C5 C6 8.1(7) . . . . ?
C30 C4 C5 C6 -172.7(5) . . . . ?
C4 C5 C6 C7 176.2(4) . . . . ?
C4 C5 C6 C1 -2.1(7) . . . . ?
O1 C1 C6 C5 173.5(4) . . . . ?
C2 C1 C6 C5 -8.0(6) . . . . ?
O1 C1 C6 C7 -4.7(7) . . . . ?
C2 C1 C6 C7 173.9(4) . . . . ?
C8 N1 C7 C6 -178.4(4) . . . . ?
Zn1 N1 C7 C6 9.3(6) . . . . ?
C5 C6 C7 N1 -161.8(4) . . . . ?
C1 C6 C7 N1 16.4(7) . . . . ?
C7 N1 C8 C9 -134.7(4) . . . . ?
Zn1 N1 C8 C9 37.3(5) . . . . ?
C7 N1 C8 C17 49.8(6) . . . . ?
Zn1 N1 C8 C17 -138.1(3) . . . . ?
C17 C8 C9 C10 -0.7(6) . . . . ?
N1 C8 C9 C10 -176.0(4) . . . . ?
C8 C9 C10 C11 2.2(7) . . . . ?
C9 C10 C11 C12 175.7(4) . . . . ?
C9 C10 C11 C16 -1.3(6) . . . . ?
C10 C11 C12 C13 -173.8(5) . . . . ?
C16 C11 C12 C13 3.2(7) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C12 C11 C16 C15 -2.8(6) . . . . ?
C10 C11 C16 C15 174.3(4) . . . . ?
C12 C11 C16 C17 -178.1(4) . . . . ?
C10 C11 C16 C17 -1.0(6) . . . . ?
C14 C15 C16 C11 0.9(6) . . . . ?
C14 C15 C16 C17 176.3(4) . . . . ?
C9 C8 C17 C16 -1.5(6) . . . . ?
N1 C8 C17 C16 173.6(4) . . . . ?
C9 C8 C17 C18 178.9(4) . . . . ?
N1 C8 C17 C18 -6.0(6) . . . . ?
C11 C16 C17 C8 2.4(6) . . . . ?
C15 C16 C17 C8 -172.8(4) . . . . ?
C11 C16 C17 C18 -178.1(4) . . . . ?
C15 C16 C17 C18 6.8(6) . . . . ?
C8 C17 C18 C27 64.8(6) . . . . ?
C16 C17 C18 C27 -114.7(5) . . . . ?
C8 C17 C18 C19 -107.9(5) . . . . ?
C16 C17 C18 C19 72.6(6) . . . . ?
C27 C18 C19 C20 179.2(4) . . . . ?
C17 C18 C19 C20 -8.2(7) . . . . ?
C27 C18 C19 C24 -2.3(7) . . . . ?
C17 C18 C19 C24 170.3(4) . . . . ?
C24 C19 C20 C21 1.0(7) . . . . ?
C18 C19 C20 C21 179.5(5) . . . . ?
C19 C20 C21 C22 -1.3(8) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C25 -179.3(5) . . . . ?
C22 C23 C24 C19 -0.4(8) . . . . ?
C20 C19 C24 C23 -0.1(7) . . . . ?
C18 C19 C24 C23 -178.7(4) . . . . ?
C20 C19 C24 C25 178.8(4) . . . . ?
C18 C19 C24 C25 0.2(7) . . . . ?
C23 C24 C25 C26 179.9(5) . . . . ?
C19 C24 C25 C26 1.1(7) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C28 N2 C27 C18 42.5(8) . . . . ?
C29 N2 C27 C18 -151.6(5) . . . . ?
C28 N2 C27 C26 -140.3(5) . . . . ?
C29 N2 C27 C26 25.6(7) . . . . ?
C19 C18 C27 N2 -179.7(4) . . . . ?
C17 C18 C27 N2 7.6(7) . . . . ?
C19 C18 C27 C26 3.1(7) . . . . ?
C17 C18 C27 C26 -169.5(4) . . . . ?
C25 C26 C27 N2 -179.2(5) . . . . ?
C25 C26 C27 C18 -1.8(7) . . . . ?
C3 C2 C31 C32 108.2(5) . . . . ?
C1 C2 C31 C32 -64.9(5) . . . . ?
C3 C2 C31 C38 -127.7(4) . . . . ?
C1 C2 C31 C38 59.2(5) . . . . ?
C3 C2 C31 C44 -15.0(6) . . . . ?
C1 C2 C31 C44 171.8(4) . . . . ?
C38 C31 C32 C33 -17.3(6) . . . . ?
C2 C31 C32 C33 105.4(5) . . . . ?
C44 C31 C32 C33 -131.3(5) . . . . ?
C38 C31 C32 C37 167.1(4) . . . . ?
C2 C31 C32 C37 -70.2(5) . . . . ?
C44 C31 C32 C37 53.1(5) . . . . ?
C37 C32 C33 C34 -4.1(7) . . . . ?
C31 C32 C33 C34 -179.7(4) . . . . ?
C32 C33 C34 C35 2.5(8) . . . . ?
C33 C34 C35 C36 1.2(8) . . . . ?
C34 C35 C36 C37 -3.1(7) . . . . ?
C35 C36 C37 C32 1.4(7) . . . . ?
C33 C32 C37 C36 2.1(7) . . . . ?
C31 C32 C37 C36 178.0(4) . . . . ?
C32 C31 C38 C43 136.9(5) . . . . ?
C2 C31 C38 C43 17.2(6) . . . . ?
C44 C31 C38 C43 -102.4(5) . . . . ?
C32 C31 C38 C39 -52.0(6) . . . . ?
C2 C31 C38 C39 -171.6(4) . . . . ?
C44 C31 C38 C39 68.7(5) . . . . ?
C43 C38 C39 C40 0.6(7) . . . . ?
C31 C38 C39 C40 -171.0(5) . . . . ?
C38 C39 C40 C41 -2.0(8) . . . . ?
C39 C40 C41 C42 1.9(8) . . . . ?
C40 C41 C42 C43 -0.4(8) . . . . ?
C39 C38 C43 C42 0.9(7) . . . . ?
C31 C38 C43 C42 172.2(5) . . . . ?
C41 C42 C43 C38 -1.0(8) . . . . ?
C32 C31 C44 C45 -173.4(4) . . . . ?
C38 C31 C44 C45 65.1(5) . . . . ?
C2 C31 C44 C45 -53.8(6) . . . . ?
C32 C31 C44 C49 15.0(6) . . . . ?
C38 C31 C44 C49 -106.6(5) . . . . ?
C2 C31 C44 C49 134.5(4) . . . . ?
C49 C44 C45 C46 -2.1(8) . . . . ?
C31 C44 C45 C46 -173.9(4) . . . . ?
C44 C45 C46 C47 -0.2(8) . . . . ?
C45 C46 C47 C48 3.4(8) . . . . ?
C46 C47 C48 C49 -4.4(8) . . . . ?
C45 C44 C49 C48 1.1(7) . . . . ?
C31 C44 C49 C48 172.9(4) . . . . ?
C47 C48 C49 C44 2.2(8) . . . . ?
Zn1 O2 C50 C55 12.3(6) . . . . ?
Zn1 O2 C50 C51 -167.9(3) . . . . ?
O2 C50 C51 C52 177.6(4) . . . . ?
C55 C50 C51 C52 -2.6(6) . . . . ?
O2 C50 C51 C80 5.5(6) . . . . ?
C55 C50 C51 C80 -174.7(4) . . . . ?
C50 C51 C52 C53 3.2(7) . . . . ?
C80 C51 C52 C53 174.9(4) . . . . ?
C51 C52 C53 C54 -1.3(7) . . . . ?
C51 C52 C53 C79 177.6(4) . . . . ?
C52 C53 C54 C55 -1.2(7) . . . . ?
C79 C53 C54 C55 180.0(4) . . . . ?
C53 C54 C55 C56 -176.2(4) . . . . ?
C53 C54 C55 C50 1.6(7) . . . . ?
O2 C50 C55 C56 -2.3(7) . . . . ?
C51 C50 C55 C56 177.9(4) . . . . ?
O2 C50 C55 C54 -179.9(4) . . . . ?
C51 C50 C55 C54 0.3(6) . . . . ?
C57 N3 C56 C55 -175.2(4) . . . . ?
Zn1 N3 C56 C55 -3.2(6) . . . . ?
C54 C55 C56 N3 175.7(4) . . . . ?
C50 C55 C56 N3 -2.0(7) . . . . ?
C56 N3 C57 C66 -67.6(6) . . . . ?
Zn1 N3 C57 C66 120.5(4) . . . . ?
C56 N3 C57 C58 118.5(4) . . . . ?
Zn1 N3 C57 C58 -53.4(4) . . . . ?
C66 C57 C58 C59 2.0(7) . . . . ?
N3 C57 C58 C59 176.2(4) . . . . ?
C57 C58 C59 C60 -2.5(7) . . . . ?
C58 C59 C60 C61 -178.1(5) . . . . ?
C58 C59 C60 C65 2.0(7) . . . . ?
C59 C60 C61 C62 179.2(5) . . . . ?
C65 C60 C61 C62 -0.9(8) . . . . ?
C60 C61 C62 C63 -0.2(9) . . . . ?
C61 C62 C63 C64 -0.6(8) . . . . ?
C62 C63 C64 C65 2.7(8) . . . . ?
C63 C64 C65 C60 -3.7(7) . . . . ?
C63 C64 C65 C66 -179.6(5) . . . . ?
C61 C60 C65 C64 2.8(7) . . . . ?
C59 C60 C65 C64 -177.4(4) . . . . ?
C61 C60 C65 C66 178.9(4) . . . . ?
C59 C60 C65 C66 -1.3(6) . . . . ?
C58 C57 C66 C65 -1.2(6) . . . . ?
N3 C57 C66 C65 -174.8(4) . . . . ?
C58 C57 C66 C67 174.5(4) . . . . ?
N3 C57 C66 C67 0.9(7) . . . . ?
C64 C65 C66 C57 176.7(4) . . . . ?
C60 C65 C66 C57 0.9(6) . . . . ?
C64 C65 C66 C67 0.7(6) . . . . ?
C60 C65 C66 C67 -175.1(4) . . . . ?
C57 C66 C67 C76 83.5(6) . . . . ?
C65 C66 C67 C76 -100.8(5) . . . . ?
C57 C66 C67 C68 -97.1(5) . . . . ?
C65 C66 C67 C68 78.7(5) . . . . ?
C76 C67 C68 C73 -0.6(6) . . . . ?
C66 C67 C68 C73 180.0(4) . . . . ?
C76 C67 C68 C69 179.1(4) . . . . ?
C66 C67 C68 C69 -0.4(6) . . . . ?
C73 C68 C69 C70 1.9(7) . . . . ?
C67 C68 C69 C70 -177.8(4) . . . . ?
C68 C69 C70 C71 -1.6(7) . . . . ?
C69 C70 C71 C72 0.7(8) . . . . ?
C70 C71 C72 C73 -0.2(8) . . . . ?
C69 C68 C73 C74 179.2(4) . . . . ?
C67 C68 C73 C74 -1.1(7) . . . . ?
C69 C68 C73 C72 -1.4(7) . . . . ?
C67 C68 C73 C72 178.3(4) . . . . ?
C71 C72 C73 C68 0.6(7) . . . . ?
C71 C72 C73 C74 179.9(5) . . . . ?
C68 C73 C74 C75 1.4(7) . . . . ?
C72 C73 C74 C75 -177.9(5) . . . . ?
C73 C74 C75 C76 -0.1(8) . . . . ?
C68 C67 C76 C75 2.0(7) . . . . ?
C66 C67 C76 C75 -178.6(4) . . . . ?
C68 C67 C76 N4 -175.6(4) . . . . ?
C66 C67 C76 N4 3.8(7) . . . . ?
C74 C75 C76 C67 -1.7(7) . . . . ?
C74 C75 C76 N4 175.9(4) . . . . ?
C77 N4 C76 C67 -158.8(4) . . . . ?
C78 N4 C76 C67 72.5(6) . . . . ?
C77 N4 C76 C75 23.6(6) . . . . ?
C78 N4 C76 C75 -105.1(5) . . . . ?
C52 C51 C80 C81 123.3(4) . . . . ?
C50 C51 C80 C81 -64.7(5) . . . . ?
C52 C51 C80 C93 9.4(6) . . . . ?
C50 C51 C80 C93 -178.6(4) . . . . ?
C52 C51 C80 C87 -111.6(5) . . . . ?
C50 C51 C80 C87 60.4(5) . . . . ?
C93 C80 C81 C82 106.7(5) . . . . ?
C51 C80 C81 C82 -14.8(6) . . . . ?
C87 C80 C81 C82 -133.5(4) . . . . ?
C93 C80 C81 C86 -63.2(5) . . . . ?
C51 C80 C81 C86 175.3(4) . . . . ?
C87 C80 C81 C86 56.6(5) . . . . ?
C86 C81 C82 C83 1.9(7) . . . . ?
C80 C81 C82 C83 -168.3(4) . . . . ?
C81 C82 C83 C84 -1.2(8) . . . . ?
C82 C83 C84 C85 -0.4(9) . . . . ?
C83 C84 C85 C86 1.3(9) . . . . ?
C84 C85 C86 C81 -0.5(8) . . . . ?
C82 C81 C86 C85 -1.0(7) . . . . ?
C80 C81 C86 C85 169.5(5) . . . . ?
C81 C80 C87 C88 12.4(6) . . . . ?
C93 C80 C87 C88 126.7(5) . . . . ?
C51 C80 C87 C88 -110.4(5) . . . . ?
C81 C80 C87 C92 -173.2(4) . . . . ?
C93 C80 C87 C92 -59.0(5) . . . . ?
C51 C80 C87 C92 63.9(5) . . . . ?
C92 C87 C88 C89 0.9(7) . . . . ?
C80 C87 C88 C89 175.1(4) . . . . ?
C87 C88 C89 C90 0.0(8) . . . . ?
C88 C89 C90 C91 -0.3(7) . . . . ?
C89 C90 C91 C92 -0.4(7) . . . . ?
C88 C87 C92 C91 -1.5(7) . . . . ?
C80 C87 C92 C91 -176.1(4) . . . . ?
C90 C91 C92 C87 1.3(7) . . . . ?
C81 C80 C93 C98 -68.8(5) . . . . ?
C51 C80 C93 C98 51.2(5) . . . . ?
C87 C80 C93 C98 168.3(4) . . . . ?
C81 C80 C93 C94 100.4(4) . . . . ?
C51 C80 C93 C94 -139.6(4) . . . . ?
C87 C80 C93 C94 -22.5(5) . . . . ?
C98 C93 C94 C95 -1.2(7) . . . . ?
C80 C93 C94 C95 -170.9(4) . . . . ?
C93 C94 C95 C96 -1.8(8) . . . . ?
C94 C95 C96 C97 2.3(8) . . . . ?
C95 C96 C97 C98 0.1(8) . . . . ?
C94 C93 C98 C97 3.6(7) . . . . ?
C80 C93 C98 C97 173.1(4) . . . . ?
C96 C97 C98 C93 -3.1(8) . . . . ?
C105 C100 C101 C102 -2.3(13) . . . . ?
C99 C100 C101 C102 -174.7(11) . . . . ?
C100 C101 C102 C103 1.9(12) . . . . ?
C101 C102 C103 C104 -3.6(13) . . . . ?
C102 C103 C104 C105 5.4(14) . . . . ?
C103 C104 C105 C100 -5.8(15) . . . . ?
C101 C100 C105 C104 4.1(15) . . . . ?
C99 C100 C105 C104 176.1(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.110
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd212682
_database_code_depnum_ccdc_archive 'CCDC 1040049'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H61 N3 O Si2 Zn'
_chemical_formula_weight         877.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.1425(8)
_cell_length_b                   14.6284(12)
_cell_length_c                   18.6227(16)
_cell_angle_alpha                83.526(2)
_cell_angle_beta                 88.281(2)
_cell_angle_gamma                87.762(2)
_cell_volume                     2472.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3363
_cell_measurement_theta_min      4.950
_cell_measurement_theta_max      48.638

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.14173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15166
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9707
_reflns_number_gt                6850
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0861P)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         9707
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55305(4) 0.83395(2) 0.740365(18) 0.04800(13) Uani 1 1 d . . .
Si1 Si 0.65265(12) 1.01869(6) 0.67047(6) 0.0693(3) Uani 1 1 d . . .
Si2 Si 0.44876(11) 1.00095(6) 0.80633(7) 0.0710(3) Uani 1 1 d . . .
N1 N 0.4174(2) 0.74152(14) 0.71584(12) 0.0426(5) Uani 1 1 d . . .
N2 N 0.5396(3) 0.96186(15) 0.73378(14) 0.0562(6) Uani 1 1 d . . .
N3 N 0.6106(3) 0.68481(18) 0.58177(14) 0.0570(6) Uani 1 1 d . . .
O1 O 0.6878(2) 0.74973(12) 0.78788(10) 0.0482(5) Uani 1 1 d . . .
C1 C 0.6603(3) 0.66597(17) 0.81472(14) 0.0403(6) Uani 1 1 d . . .
C2 C 0.7679(3) 0.61473(17) 0.85770(15) 0.0433(6) Uani 1 1 d . . .
C3 C 0.7391(3) 0.52656(18) 0.88650(15) 0.0469(7) Uani 1 1 d . . .
H3 H 0.8100 0.4940 0.9149 0.056 Uiso 1 1 calc R . .
C4 C 0.6086(3) 0.48223(17) 0.87574(14) 0.0439(6) Uani 1 1 d . . .
C5 C 0.5069(3) 0.53101(17) 0.83425(14) 0.0422(6) Uani 1 1 d . . .
H5 H 0.4198 0.5035 0.8260 0.051 Uiso 1 1 calc R . .
C6 C 0.5290(3) 0.62295(17) 0.80283(14) 0.0392(6) Uani 1 1 d . . .
C7 C 0.4208(3) 0.66041(17) 0.75383(13) 0.0387(6) Uani 1 1 d . . .
H7 H 0.3431 0.6230 0.7479 0.046 Uiso 1 1 calc R . .
C8 C 0.3159(3) 0.75769(18) 0.65911(15) 0.0436(6) Uani 1 1 d . . .
C9 C 0.2402(4) 0.8437(2) 0.65138(17) 0.0579(8) Uani 1 1 d . . .
H9 H 0.2547 0.8857 0.6842 0.069 Uiso 1 1 calc R . .
C10 C 0.1467(4) 0.8660(2) 0.59675(18) 0.0616(8) Uani 1 1 d . . .
H10 H 0.0967 0.9228 0.5930 0.074 Uiso 1 1 calc R . .
C11 C 0.1239(3) 0.8049(2) 0.54573(16) 0.0538(7) Uani 1 1 d . . .
C12 C 0.0270(4) 0.8276(3) 0.48784(19) 0.0669(9) Uani 1 1 d . . .
H12 H -0.0227 0.8846 0.4830 0.080 Uiso 1 1 calc R . .
C13 C 0.0063(4) 0.7664(3) 0.43926(19) 0.0769(11) Uani 1 1 d . . .
H13 H -0.0589 0.7814 0.4020 0.092 Uiso 1 1 calc R . .
C14 C 0.0817(4) 0.6826(3) 0.44517(18) 0.0719(10) Uani 1 1 d . . .
H14 H 0.0674 0.6416 0.4115 0.086 Uiso 1 1 calc R . .
C15 C 0.1774(4) 0.6588(2) 0.50007(16) 0.0613(8) Uani 1 1 d . . .
H15 H 0.2274 0.6019 0.5030 0.074 Uiso 1 1 calc R . .
C16 C 0.2010(3) 0.7191(2) 0.55197(15) 0.0462(6) Uani 1 1 d . . .
C17 C 0.3001(3) 0.69520(18) 0.60952(14) 0.0432(6) Uani 1 1 d . . .
C18 C 0.3856(3) 0.60591(18) 0.61448(14) 0.0421(6) Uani 1 1 d . . .
C19 C 0.5352(3) 0.6029(2) 0.60087(15) 0.0477(7) Uani 1 1 d . . .
C20 C 0.6125(4) 0.5166(2) 0.60907(18) 0.0627(9) Uani 1 1 d . . .
H20 H 0.7126 0.5143 0.5986 0.075 Uiso 1 1 calc R . .
C21 C 0.5455(4) 0.4378(2) 0.63156(19) 0.0660(9) Uani 1 1 d . . .
H21 H 0.5996 0.3824 0.6356 0.079 Uiso 1 1 calc R . .
C22 C 0.3954(4) 0.4381(2) 0.64903(16) 0.0549(8) Uani 1 1 d . . .
C23 C 0.3259(5) 0.3586(2) 0.67923(19) 0.0712(10) Uani 1 1 d . . .
H23 H 0.3788 0.3028 0.6843 0.085 Uiso 1 1 calc R . .
C24 C 0.1842(5) 0.3612(2) 0.7011(2) 0.0782(11) Uani 1 1 d . . .
H24 H 0.1410 0.3080 0.7223 0.094 Uiso 1 1 calc R . .
C25 C 0.1023(4) 0.4443(3) 0.6917(2) 0.0725(10) Uani 1 1 d . . .
H25 H 0.0045 0.4458 0.7069 0.087 Uiso 1 1 calc R . .
C26 C 0.1634(3) 0.5225(2) 0.66086(16) 0.0546(7) Uani 1 1 d . . .
H26 H 0.1063 0.5766 0.6536 0.065 Uiso 1 1 calc R . .
C27 C 0.3135(3) 0.52272(19) 0.63950(14) 0.0456(6) Uani 1 1 d . . .
C28 C 0.7636(4) 0.6825(3) 0.6004(2) 0.0851(11) Uani 1 1 d . . .
H28A H 0.7746 0.6538 0.6490 0.128 Uiso 1 1 calc R . .
H28B H 0.7975 0.7442 0.5968 0.128 Uiso 1 1 calc R . .
H28C H 0.8202 0.6480 0.5678 0.128 Uiso 1 1 calc R . .
C29 C 0.5848(5) 0.7299(3) 0.50962(19) 0.0807(11) Uani 1 1 d . . .
H29A H 0.6336 0.6951 0.4747 0.121 Uiso 1 1 calc R . .
H29B H 0.6221 0.7908 0.5052 0.121 Uiso 1 1 calc R . .
H29C H 0.4815 0.7338 0.5012 0.121 Uiso 1 1 calc R . .
C30 C 0.5889(3) 0.38224(18) 0.90843(15) 0.0501(7) Uani 1 1 d . . .
C31 C 0.7122(3) 0.32237(18) 0.87855(17) 0.0526(7) Uani 1 1 d . . .
C32 C 0.7330(4) 0.3251(2) 0.80473(19) 0.0641(9) Uani 1 1 d . . .
H32 H 0.6757 0.3661 0.7746 0.077 Uiso 1 1 calc R . .
C33 C 0.8349(5) 0.2695(3) 0.7745(3) 0.0847(12) Uani 1 1 d . . .
H33 H 0.8451 0.2723 0.7244 0.102 Uiso 1 1 calc R . .
C34 C 0.9213(5) 0.2102(3) 0.8171(4) 0.1026(16) Uani 1 1 d . . .
H34 H 0.9904 0.1720 0.7965 0.123 Uiso 1 1 calc R . .
C35 C 0.9064(5) 0.2070(3) 0.8902(4) 0.1102(18) Uani 1 1 d . . .
H35 H 0.9676 0.1676 0.9196 0.132 Uiso 1 1 calc R . .
C36 C 0.8006(5) 0.2619(2) 0.9216(2) 0.0807(11) Uani 1 1 d . . .
H36 H 0.7894 0.2579 0.9717 0.097 Uiso 1 1 calc R . .
C37 C 0.5890(5) 0.3786(2) 0.99136(17) 0.0761(11) Uani 1 1 d . . .
H37A H 0.6809 0.3991 1.0060 0.114 Uiso 1 1 calc R . .
H37B H 0.5753 0.3165 1.0126 0.114 Uiso 1 1 calc R . .
H37C H 0.5109 0.4178 1.0073 0.114 Uiso 1 1 calc R . .
C38 C 0.4439(3) 0.3448(2) 0.88806(19) 0.0626(8) Uani 1 1 d . . .
H38A H 0.3642 0.3815 0.9056 0.094 Uiso 1 1 calc R . .
H38B H 0.4365 0.2822 0.9094 0.094 Uiso 1 1 calc R . .
H38C H 0.4400 0.3471 0.8364 0.094 Uiso 1 1 calc R . .
C39 C 0.9142(3) 0.6600(2) 0.86741(17) 0.0525(7) Uani 1 1 d . . .
C40 C 0.8886(3) 0.7524(2) 0.89837(16) 0.0505(7) Uani 1 1 d . . .
C41 C 0.9648(4) 0.8292(2) 0.8743(2) 0.0763(10) Uani 1 1 d . . .
H41 H 1.0313 0.8272 0.8357 0.092 Uiso 1 1 calc R . .
C42 C 0.9446(5) 0.9100(3) 0.9065(3) 0.0947(13) Uani 1 1 d . . .
H42 H 0.9995 0.9606 0.8898 0.114 Uiso 1 1 calc R . .
C43 C 0.8474(5) 0.9166(3) 0.9613(2) 0.0869(12) Uani 1 1 d . . .
H43 H 0.8335 0.9712 0.9822 0.104 Uiso 1 1 calc R . .
C44 C 0.7699(5) 0.8415(3) 0.9855(2) 0.0923(13) Uani 1 1 d . . .
H44 H 0.7020 0.8443 1.0235 0.111 Uiso 1 1 calc R . .
C45 C 0.7913(4) 0.7609(3) 0.9540(2) 0.0769(11) Uani 1 1 d . . .
H45 H 0.7370 0.7103 0.9715 0.092 Uiso 1 1 calc R . .
C46 C 0.9945(4) 0.6705(3) 0.7939(2) 0.0782(11) Uani 1 1 d . . .
H46A H 0.9380 0.7110 0.7602 0.117 Uiso 1 1 calc R . .
H46B H 1.0074 0.6113 0.7765 0.117 Uiso 1 1 calc R . .
H46C H 1.0885 0.6959 0.7988 0.117 Uiso 1 1 calc R . .
C47 C 1.0135(4) 0.6005(3) 0.9209(3) 0.0910(13) Uani 1 1 d . . .
H47A H 1.1041 0.6305 0.9245 0.136 Uiso 1 1 calc R . .
H47B H 1.0330 0.5415 0.9040 0.136 Uiso 1 1 calc R . .
H47C H 0.9653 0.5924 0.9676 0.136 Uiso 1 1 calc R . .
C48 C 0.8455(5) 1.0134(3) 0.7005(3) 0.1049(15) Uani 1 1 d . . .
H48A H 0.8497 1.0390 0.7456 0.157 Uiso 1 1 calc R . .
H48B H 0.9052 1.0480 0.6647 0.157 Uiso 1 1 calc R . .
H48C H 0.8810 0.9505 0.7066 0.157 Uiso 1 1 calc R . .
C49 C 0.5961(5) 1.1421(2) 0.6501(3) 0.1031(15) Uani 1 1 d . . .
H49A H 0.4967 1.1469 0.6344 0.155 Uiso 1 1 calc R . .
H49B H 0.6590 1.1705 0.6125 0.155 Uiso 1 1 calc R . .
H49C H 0.6033 1.1726 0.6928 0.155 Uiso 1 1 calc R . .
C50 C 0.6505(8) 0.9643(4) 0.5859(3) 0.144(2) Uani 1 1 d . . .
H50A H 0.6899 0.9023 0.5942 0.216 Uiso 1 1 calc R . .
H50B H 0.7088 0.9986 0.5494 0.216 Uiso 1 1 calc R . .
H50C H 0.5516 0.9635 0.5701 0.216 Uiso 1 1 calc R . .
C51 C 0.2781(5) 1.0690(4) 0.7787(4) 0.137(2) Uani 1 1 d . . .
H51A H 0.3024 1.1310 0.7613 0.205 Uiso 1 1 calc R . .
H51B H 0.2117 1.0696 0.8196 0.205 Uiso 1 1 calc R . .
H51C H 0.2326 1.0413 0.7411 0.205 Uiso 1 1 calc R . .
C52 C 0.3930(5) 0.8996(3) 0.8692(2) 0.0992(14) Uani 1 1 d . . .
H52A H 0.3303 0.8627 0.8448 0.149 Uiso 1 1 calc R . .
H52B H 0.3414 0.9203 0.9104 0.149 Uiso 1 1 calc R . .
H52C H 0.4785 0.8635 0.8849 0.149 Uiso 1 1 calc R . .
C53 C 0.5617(5) 1.0734(3) 0.8572(3) 0.1047(15) Uani 1 1 d . . .
H53A H 0.6553 1.0430 0.8663 0.157 Uiso 1 1 calc R . .
H53B H 0.5129 1.0827 0.9023 0.157 Uiso 1 1 calc R . .
H53C H 0.5751 1.1318 0.8292 0.157 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 1.861(2) . ?
Zn1 O1 1.8760(18) . ?
Zn1 N1 1.969(2) . ?
Zn1 Si2 2.9681(10) . ?
Si1 N2 1.710(3) . ?
Si1 C50 1.844(5) . ?
Si1 C49 1.859(4) . ?
Si1 C48 1.861(4) . ?
Si2 N2 1.706(3) . ?
Si2 C53 1.859(4) . ?
Si2 C52 1.861(4) . ?
Si2 C51 1.871(4) . ?
N1 C7 1.311(3) . ?
N1 C8 1.421(3) . ?
N3 C19 1.411(4) . ?
N3 C28 1.450(4) . ?
N3 C29 1.450(4) . ?
O1 C1 1.301(3) . ?
C1 C6 1.412(4) . ?
C1 C2 1.423(4) . ?
C2 C3 1.372(4) . ?
C2 C39 1.540(4) . ?
C3 C4 1.410(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(4) . ?
C4 C30 1.535(4) . ?
C5 C6 1.424(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.418(3) . ?
C7 H7 0.9300 . ?
C8 C17 1.385(4) . ?
C8 C9 1.407(4) . ?
C9 C10 1.352(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(4) . ?
C10 H10 0.9300 . ?
C11 C16 1.411(4) . ?
C11 C12 1.418(4) . ?
C12 C13 1.364(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.429(4) . ?
C17 C18 1.491(4) . ?
C18 C19 1.383(4) . ?
C18 C27 1.431(4) . ?
C19 C20 1.418(4) . ?
C20 C21 1.345(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.400(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(5) . ?
C22 C27 1.418(4) . ?
C23 C24 1.346(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.354(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.417(4) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C38 1.527(4) . ?
C30 C31 1.531(4) . ?
C30 C37 1.539(4) . ?
C31 C32 1.378(4) . ?
C31 C36 1.379(4) . ?
C32 C33 1.364(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.354(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C46 1.530(5) . ?
C39 C40 1.535(4) . ?
C39 C47 1.540(4) . ?
C40 C45 1.358(5) . ?
C40 C41 1.369(4) . ?
C41 C42 1.389(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.342(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.357(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
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 . ?

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 O1 130.64(10) . . ?
N2 Zn1 N1 132.53(10) . . ?
O1 Zn1 N1 96.09(8) . . ?
N2 Zn1 Si2 32.06(9) . . ?
O1 Zn1 Si2 120.68(6) . . ?
N1 Zn1 Si2 121.98(7) . . ?
N2 Si1 C50 109.5(2) . . ?
N2 Si1 C49 112.21(18) . . ?
C50 Si1 C49 108.3(2) . . ?
N2 Si1 C48 111.59(17) . . ?
C50 Si1 C48 107.4(3) . . ?
C49 Si1 C48 107.7(2) . . ?
N2 Si2 C53 113.36(18) . . ?
N2 Si2 C52 108.26(16) . . ?
C53 Si2 C52 107.9(2) . . ?
N2 Si2 C51 111.5(2) . . ?
C53 Si2 C51 108.1(2) . . ?
C52 Si2 C51 107.4(3) . . ?
N2 Si2 Zn1 35.37(8) . . ?
C53 Si2 Zn1 126.02(15) . . ?
C52 Si2 Zn1 72.89(13) . . ?
C51 Si2 Zn1 123.37(19) . . ?
C7 N1 C8 118.0(2) . . ?
C7 N1 Zn1 118.34(17) . . ?
C8 N1 Zn1 123.69(17) . . ?
Si2 N2 Si1 129.56(14) . . ?
Si2 N2 Zn1 112.56(14) . . ?
Si1 N2 Zn1 115.81(14) . . ?
C19 N3 C28 116.3(3) . . ?
C19 N3 C29 115.5(3) . . ?
C28 N3 C29 112.7(3) . . ?
C1 O1 Zn1 125.45(17) . . ?
O1 C1 C6 123.2(2) . . ?
O1 C1 C2 118.6(2) . . ?
C6 C1 C2 118.2(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 C39 123.0(2) . . ?
C1 C2 C39 118.1(2) . . ?
C2 C3 C4 124.0(2) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 116.9(2) . . ?
C5 C4 C30 123.0(3) . . ?
C3 C4 C30 120.0(2) . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 124.5(2) . . ?
C1 C6 C5 119.8(2) . . ?
C7 C6 C5 115.2(2) . . ?
N1 C7 C6 127.7(2) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
C17 C8 C9 120.8(3) . . ?
C17 C8 N1 121.9(2) . . ?
C9 C8 N1 117.1(2) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C16 118.8(3) . . ?
C10 C11 C12 121.8(3) . . ?
C16 C11 C12 119.4(3) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.1(3) . . ?
C15 C16 C17 121.6(3) . . ?
C11 C16 C17 120.3(3) . . ?
C8 C17 C16 118.2(2) . . ?
C8 C17 C18 121.5(2) . . ?
C16 C17 C18 120.3(2) . . ?
C19 C18 C27 119.5(3) . . ?
C19 C18 C17 121.1(3) . . ?
C27 C18 C17 119.2(2) . . ?
C18 C19 N3 120.5(3) . . ?
C18 C19 C20 119.0(3) . . ?
N3 C19 C20 120.5(3) . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 122.1(3) . . ?
C21 C22 C27 118.7(3) . . ?
C23 C22 C27 119.1(3) . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 117.9(3) . . ?
C26 C27 C18 122.1(3) . . ?
C22 C27 C18 119.8(3) . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C38 C30 C31 107.5(2) . . ?
C38 C30 C4 112.4(2) . . ?
C31 C30 C4 108.2(2) . . ?
C38 C30 C37 107.6(3) . . ?
C31 C30 C37 112.7(3) . . ?
C4 C30 C37 108.6(2) . . ?
C32 C31 C36 117.5(3) . . ?
C32 C31 C30 119.0(3) . . ?
C36 C31 C30 123.4(3) . . ?
C33 C32 C31 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.0(4) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C46 C39 C40 112.4(3) . . ?
C46 C39 C2 107.6(3) . . ?
C40 C39 C2 110.9(2) . . ?
C46 C39 C47 107.7(3) . . ?
C40 C39 C47 106.1(3) . . ?
C2 C39 C47 112.2(3) . . ?
C45 C40 C41 116.2(3) . . ?
C45 C40 C39 120.8(3) . . ?
C41 C40 C39 122.9(3) . . ?
C40 C41 C42 121.2(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 121.3(4) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 118.3(4) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C40 C45 C44 122.6(3) . . ?
C40 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
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 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 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 . . ?

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 Zn1 Si2 N2 118.65(17) . . . . ?
N1 Zn1 Si2 N2 -120.30(17) . . . . ?
N2 Zn1 Si2 C53 -79.8(2) . . . . ?
O1 Zn1 Si2 C53 38.9(2) . . . . ?
N1 Zn1 Si2 C53 159.9(2) . . . . ?
N2 Zn1 Si2 C52 -179.8(2) . . . . ?
O1 Zn1 Si2 C52 -61.17(18) . . . . ?
N1 Zn1 Si2 C52 59.88(18) . . . . ?
N2 Zn1 Si2 C51 80.3(3) . . . . ?
O1 Zn1 Si2 C51 -161.1(2) . . . . ?
N1 Zn1 Si2 C51 -40.0(3) . . . . ?
N2 Zn1 N1 C7 -149.1(2) . . . . ?
O1 Zn1 N1 C7 21.6(2) . . . . ?
Si2 Zn1 N1 C7 -110.60(18) . . . . ?
N2 Zn1 N1 C8 31.0(3) . . . . ?
O1 Zn1 N1 C8 -158.4(2) . . . . ?
Si2 Zn1 N1 C8 69.4(2) . . . . ?
C53 Si2 N2 Si1 -42.8(3) . . . . ?
C52 Si2 N2 Si1 -162.5(2) . . . . ?
C51 Si2 N2 Si1 79.5(3) . . . . ?
Zn1 Si2 N2 Si1 -162.7(3) . . . . ?
C53 Si2 N2 Zn1 119.9(2) . . . . ?
C52 Si2 N2 Zn1 0.2(2) . . . . ?
C51 Si2 N2 Zn1 -117.8(2) . . . . ?
C50 Si1 N2 Si2 -154.1(3) . . . . ?
C49 Si1 N2 Si2 -33.8(3) . . . . ?
C48 Si1 N2 Si2 87.1(3) . . . . ?
C50 Si1 N2 Zn1 43.7(3) . . . . ?
C49 Si1 N2 Zn1 163.97(19) . . . . ?
C48 Si1 N2 Zn1 -75.1(2) . . . . ?
O1 Zn1 N2 Si2 -84.05(17) . . . . ?
N1 Zn1 N2 Si2 83.65(18) . . . . ?
O1 Zn1 N2 Si1 81.18(19) . . . . ?
N1 Zn1 N2 Si1 -111.12(16) . . . . ?
Si2 Zn1 N2 Si1 165.2(3) . . . . ?
N2 Zn1 O1 C1 150.3(2) . . . . ?
N1 Zn1 O1 C1 -20.6(2) . . . . ?
Si2 Zn1 O1 C1 112.4(2) . . . . ?
Zn1 O1 C1 C6 8.9(4) . . . . ?
Zn1 O1 C1 C2 -171.56(18) . . . . ?
O1 C1 C2 C3 179.6(2) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
O1 C1 C2 C39 -2.6(4) . . . . ?
C6 C1 C2 C39 177.0(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C39 C2 C3 C4 -177.1(3) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C2 C3 C4 C30 178.1(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C30 C4 C5 C6 -178.3(2) . . . . ?
O1 C1 C6 C7 8.3(4) . . . . ?
C2 C1 C6 C7 -171.3(2) . . . . ?
O1 C1 C6 C5 -179.9(2) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C7 172.5(2) . . . . ?
C8 N1 C7 C6 167.0(3) . . . . ?
Zn1 N1 C7 C6 -12.9(4) . . . . ?
C1 C6 C7 N1 -5.2(4) . . . . ?
C5 C6 C7 N1 -177.4(2) . . . . ?
C7 N1 C8 C17 -47.0(4) . . . . ?
Zn1 N1 C8 C17 133.0(2) . . . . ?
C7 N1 C8 C9 138.4(3) . . . . ?
Zn1 N1 C8 C9 -41.7(3) . . . . ?
C17 C8 C9 C10 2.3(5) . . . . ?
N1 C8 C9 C10 177.0(3) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C16 -0.3(5) . . . . ?
C9 C10 C11 C12 -179.5(3) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C16 C11 C12 C13 1.2(5) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C11 -0.3(5) . . . . ?
C14 C15 C16 C17 179.9(3) . . . . ?
C10 C11 C16 C15 -179.7(3) . . . . ?
C12 C11 C16 C15 -0.4(4) . . . . ?
C10 C11 C16 C17 0.2(4) . . . . ?
C12 C11 C16 C17 179.4(3) . . . . ?
C9 C8 C17 C16 -2.3(4) . . . . ?
N1 C8 C17 C16 -176.8(2) . . . . ?
C9 C8 C17 C18 176.6(3) . . . . ?
N1 C8 C17 C18 2.1(4) . . . . ?
C15 C16 C17 C8 -179.1(3) . . . . ?
C11 C16 C17 C8 1.1(4) . . . . ?
C15 C16 C17 C18 2.1(4) . . . . ?
C11 C16 C17 C18 -177.8(3) . . . . ?
C8 C17 C18 C19 -69.2(4) . . . . ?
C16 C17 C18 C19 109.6(3) . . . . ?
C8 C17 C18 C27 105.6(3) . . . . ?
C16 C17 C18 C27 -75.6(3) . . . . ?
C27 C18 C19 N3 -174.9(2) . . . . ?
C17 C18 C19 N3 -0.1(4) . . . . ?
C27 C18 C19 C20 2.7(4) . . . . ?
C17 C18 C19 C20 177.6(3) . . . . ?
C28 N3 C19 C18 152.5(3) . . . . ?
C29 N3 C19 C18 -72.2(4) . . . . ?
C28 N3 C19 C20 -25.0(4) . . . . ?
C29 N3 C19 C20 110.2(3) . . . . ?
C18 C19 C20 C21 -1.8(5) . . . . ?
N3 C19 C20 C21 175.8(3) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C20 C21 C22 C23 -173.6(3) . . . . ?
C20 C21 C22 C27 2.8(5) . . . . ?
C21 C22 C23 C24 174.7(3) . . . . ?
C27 C22 C23 C24 -1.7(5) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C26 C27 -2.2(5) . . . . ?
C25 C26 C27 C22 2.3(4) . . . . ?
C25 C26 C27 C18 -172.7(3) . . . . ?
C21 C22 C27 C26 -176.9(3) . . . . ?
C23 C22 C27 C26 -0.4(4) . . . . ?
C21 C22 C27 C18 -1.8(4) . . . . ?
C23 C22 C27 C18 174.7(3) . . . . ?
C19 C18 C27 C26 173.9(3) . . . . ?
C17 C18 C27 C26 -1.0(4) . . . . ?
C19 C18 C27 C22 -0.9(4) . . . . ?
C17 C18 C27 C22 -175.9(2) . . . . ?
C5 C4 C30 C38 0.7(4) . . . . ?
C3 C4 C30 C38 -177.4(3) . . . . ?
C5 C4 C30 C31 119.2(3) . . . . ?
C3 C4 C30 C31 -58.9(3) . . . . ?
C5 C4 C30 C37 -118.2(3) . . . . ?
C3 C4 C30 C37 63.8(4) . . . . ?
C38 C30 C31 C32 67.1(3) . . . . ?
C4 C30 C31 C32 -54.5(3) . . . . ?
C37 C30 C31 C32 -174.6(3) . . . . ?
C38 C30 C31 C36 -109.8(3) . . . . ?
C4 C30 C31 C36 128.7(3) . . . . ?
C37 C30 C31 C36 8.6(4) . . . . ?
C36 C31 C32 C33 1.1(5) . . . . ?
C30 C31 C32 C33 -176.0(3) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C32 C33 C34 C35 -0.4(7) . . . . ?
C33 C34 C35 C36 1.9(7) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C30 C31 C36 C35 177.2(3) . . . . ?
C34 C35 C36 C31 -1.8(7) . . . . ?
C3 C2 C39 C46 110.5(3) . . . . ?
C1 C2 C39 C46 -67.2(3) . . . . ?
C3 C2 C39 C40 -126.2(3) . . . . ?
C1 C2 C39 C40 56.0(3) . . . . ?
C3 C2 C39 C47 -7.8(4) . . . . ?
C1 C2 C39 C47 174.5(3) . . . . ?
C46 C39 C40 C45 164.7(3) . . . . ?
C2 C39 C40 C45 44.2(4) . . . . ?
C47 C39 C40 C45 -77.9(4) . . . . ?
C46 C39 C40 C41 -17.9(4) . . . . ?
C2 C39 C40 C41 -138.4(3) . . . . ?
C47 C39 C40 C41 99.5(4) . . . . ?
C45 C40 C41 C42 1.3(6) . . . . ?
C39 C40 C41 C42 -176.2(3) . . . . ?
C40 C41 C42 C43 -1.5(7) . . . . ?
C41 C42 C43 C44 0.9(7) . . . . ?
C42 C43 C44 C45 -0.1(7) . . . . ?
C41 C40 C45 C44 -0.5(6) . . . . ?
C39 C40 C45 C44 177.0(4) . . . . ?
C43 C44 C45 C40 -0.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd21356
_database_code_depnum_ccdc_archive 'CCDC 1040050'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H61 Mg N3 O Si2'
_chemical_formula_weight         836.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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)/n

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

_cell_length_a                   13.584(9)
_cell_length_b                   14.016(9)
_cell_length_c                   26.244(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.684(12)
_cell_angle_gamma                90.00
_cell_volume                     4925(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    728
_cell_measurement_theta_min      4.668
_cell_measurement_theta_max      30.344

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.23415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26959
_diffrn_reflns_av_R_equivalents  0.2455
_diffrn_reflns_av_sigmaI/netI    0.2807
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9012
_reflns_number_gt                2734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0114P)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     SHELXL
_refine_ls_extinction_coef       0.00060(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9012
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3055
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_restrained_S_all      0.826
_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 0.98906(18) 0.28634(18) 0.27798(8) 0.0542(7) Uani 1 1 d . . .
Si1 Si 1.03332(19) 0.14138(18) 0.18949(8) 0.0721(8) Uani 1 1 d . . .
Si2 Si 0.9146(2) 0.3147(2) 0.15857(9) 0.1015(10) Uani 1 1 d . . .
N1 N 0.8931(4) 0.3799(4) 0.30841(18) 0.0483(16) Uani 1 1 d . . .
N2 N 1.1250(4) 0.3731(5) 0.3085(2) 0.0634(18) Uani 1 1 d . . .
N3 N 0.9894(4) 0.2485(4) 0.20423(17) 0.0653(19) Uani 1 1 d . . .
O1 O 0.9696(3) 0.1965(3) 0.32977(15) 0.0484(13) Uani 1 1 d . . .
C1 C 0.9054(5) 0.1923(5) 0.3624(2) 0.0438(18) Uani 1 1 d . . .
C2 C 0.9027(5) 0.1067(5) 0.3930(2) 0.0476(19) Uani 1 1 d . . .
C3 C 0.8325(5) 0.1045(5) 0.4261(2) 0.053(2) Uani 1 1 d . . .
H3 H 0.8300 0.0498 0.4459 0.063 Uiso 1 1 calc R . .
C4 C 0.7661(5) 0.1774(6) 0.4319(2) 0.054(2) Uani 1 1 d . . .
C5 C 0.7716(5) 0.2573(5) 0.4039(2) 0.053(2) Uani 1 1 d . . .
H5 H 0.7292 0.3080 0.4076 0.064 Uiso 1 1 calc R . .
C6 C 0.8400(5) 0.2666(5) 0.3690(2) 0.0444(18) Uani 1 1 d . . .
C7 C 0.8420(5) 0.3567(5) 0.3434(2) 0.052(2) Uani 1 1 d . . .
H7 H 0.8013 0.4041 0.3534 0.062 Uiso 1 1 calc R . .
C8 C 0.8927(6) 0.4771(6) 0.2918(2) 0.049(2) Uani 1 1 d . . .
C9 C 0.8143(6) 0.5137(6) 0.2573(3) 0.061(2) Uani 1 1 d . . .
H9 H 0.7564 0.4780 0.2479 0.073 Uiso 1 1 calc R . .
C10 C 0.8215(7) 0.6022(6) 0.2367(3) 0.077(3) Uani 1 1 d . . .
H10 H 0.7680 0.6254 0.2131 0.092 Uiso 1 1 calc R . .
C11 C 0.9076(7) 0.6603(6) 0.2501(3) 0.063(2) Uani 1 1 d . . .
C12 C 0.9211(8) 0.7489(7) 0.2263(3) 0.090(3) Uani 1 1 d . . .
H12 H 0.8712 0.7710 0.2004 0.108 Uiso 1 1 calc R . .
C13 C 1.0044(9) 0.8027(7) 0.2401(4) 0.101(4) Uani 1 1 d . . .
H13 H 1.0098 0.8623 0.2253 0.122 Uiso 1 1 calc R . .
C14 C 1.0805(8) 0.7678(7) 0.2763(3) 0.090(3) Uani 1 1 d . . .
H14 H 1.1384 0.8039 0.2848 0.108 Uiso 1 1 calc R . .
C15 C 1.0746(6) 0.6794(6) 0.3009(3) 0.073(2) Uani 1 1 d . . .
H15 H 1.1275 0.6581 0.3254 0.088 Uiso 1 1 calc R . .
C16 C 0.9865(6) 0.6224(6) 0.2880(3) 0.061(2) Uani 1 1 d . . .
C17 C 0.9781(6) 0.5325(6) 0.3106(2) 0.054(2) Uani 1 1 d . . .
C18 C 1.0504(6) 0.4994(6) 0.3556(3) 0.058(2) Uani 1 1 d . . .
C19 C 1.0455(6) 0.5476(6) 0.4033(3) 0.062(2) Uani 1 1 d . . .
C20 C 0.9736(6) 0.6199(6) 0.4071(3) 0.070(2) Uani 1 1 d . . .
H20 H 0.9281 0.6371 0.3780 0.084 Uiso 1 1 calc R . .
C21 C 0.9708(7) 0.6656(6) 0.4547(3) 0.082(3) Uani 1 1 d . . .
H21 H 0.9235 0.7129 0.4567 0.099 Uiso 1 1 calc R . .
C22 C 1.0375(8) 0.6409(7) 0.4982(3) 0.089(3) Uani 1 1 d . . .
H22 H 1.0355 0.6721 0.5293 0.107 Uiso 1 1 calc R . .
C23 C 1.1050(7) 0.5725(7) 0.4960(3) 0.088(3) Uani 1 1 d . . .
H23 H 1.1487 0.5561 0.5259 0.105 Uiso 1 1 calc R . .
C24 C 1.1118(7) 0.5237(7) 0.4485(3) 0.073(3) Uani 1 1 d . . .
C25 C 1.1786(7) 0.4494(7) 0.4466(3) 0.088(3) Uani 1 1 d . . .
H25 H 1.2222 0.4324 0.4764 0.105 Uiso 1 1 calc R . .
C26 C 1.1817(6) 0.4007(6) 0.4016(3) 0.075(2) Uani 1 1 d . . .
H26 H 1.2255 0.3497 0.4016 0.090 Uiso 1 1 calc R . .
C27 C 1.1200(6) 0.4267(6) 0.3559(3) 0.061(2) Uani 1 1 d . . .
C28 C 0.6967(6) 0.1681(6) 0.4729(3) 0.058(2) Uani 1 1 d . . .
C29 C 0.6127(6) 0.2395(7) 0.4611(3) 0.072(3) Uani 1 1 d . . .
C30 C 0.5428(7) 0.2355(8) 0.4161(4) 0.100(3) Uani 1 1 d . . .
H30 H 0.5447 0.1845 0.3936 0.120 Uiso 1 1 calc R . .
C31 C 0.4709(9) 0.3045(11) 0.4035(5) 0.138(5) Uani 1 1 d . . .
H31 H 0.4278 0.3015 0.3720 0.166 Uiso 1 1 calc R . .
C32 C 0.4622(12) 0.3778(13) 0.4373(7) 0.164(8) Uani 1 1 d . . .
H32 H 0.4127 0.4239 0.4296 0.197 Uiso 1 1 calc R . .
C33 C 0.5291(15) 0.3806(12) 0.4826(6) 0.195(8) Uani 1 1 d . . .
H33 H 0.5227 0.4279 0.5067 0.233 Uiso 1 1 calc R . .
C34 C 0.6044(9) 0.3163(9) 0.4932(4) 0.130(4) Uani 1 1 d . . .
H34 H 0.6519 0.3242 0.5229 0.156 Uiso 1 1 calc R . .
C35 C 0.7602(6) 0.1792(7) 0.5268(2) 0.092(3) Uani 1 1 d . . .
H35A H 0.7855 0.2432 0.5309 0.138 Uiso 1 1 calc R . .
H35B H 0.8150 0.1351 0.5304 0.138 Uiso 1 1 calc R . .
H35C H 0.7198 0.1662 0.5527 0.138 Uiso 1 1 calc R . .
C36 C 0.6462(6) 0.0681(6) 0.4701(3) 0.093(3) Uani 1 1 d . . .
H36A H 0.6022 0.0646 0.4951 0.140 Uiso 1 1 calc R . .
H36B H 0.6966 0.0197 0.4773 0.140 Uiso 1 1 calc R . .
H36C H 0.6086 0.0584 0.4361 0.140 Uiso 1 1 calc R . .
C37 C 0.9724(6) 0.0248(5) 0.3881(2) 0.054(2) Uani 1 1 d . . .
C38 C 1.0826(6) 0.0588(6) 0.4011(3) 0.054(2) Uani 1 1 d . . .
C39 C 1.1579(7) 0.0202(7) 0.3775(3) 0.089(3) Uani 1 1 d . . .
H39 H 1.1429 -0.0251 0.3515 0.107 Uiso 1 1 calc R . .
C40 C 1.2576(9) 0.0508(9) 0.3935(4) 0.114(4) Uani 1 1 d . . .
H40 H 1.3086 0.0241 0.3785 0.137 Uiso 1 1 calc R . .
C41 C 1.2797(10) 0.1201(9) 0.4311(5) 0.122(5) Uani 1 1 d . . .
H41 H 1.3448 0.1423 0.4401 0.147 Uiso 1 1 calc R . .
C42 C 1.2071(9) 0.1554(7) 0.4548(4) 0.102(3) Uani 1 1 d . . .
H42 H 1.2233 0.1996 0.4813 0.123 Uiso 1 1 calc R . .
C43 C 1.1087(7) 0.1272(6) 0.4405(3) 0.075(3) Uani 1 1 d . . .
H43 H 1.0595 0.1536 0.4569 0.090 Uiso 1 1 calc R . .
C44 C 0.9642(6) -0.0596(5) 0.4260(3) 0.073(2) Uani 1 1 d . . .
H44A H 0.9726 -0.0358 0.4607 0.110 Uiso 1 1 calc R . .
H44B H 1.0153 -0.1057 0.4232 0.110 Uiso 1 1 calc R . .
H44C H 0.8998 -0.0890 0.4172 0.110 Uiso 1 1 calc R . .
C45 C 0.9471(5) -0.0174(5) 0.3335(2) 0.069(2) Uani 1 1 d . . .
H45A H 0.8794 -0.0397 0.3276 0.103 Uiso 1 1 calc R . .
H45B H 0.9913 -0.0697 0.3302 0.103 Uiso 1 1 calc R . .
H45C H 0.9550 0.0308 0.3085 0.103 Uiso 1 1 calc R . .
C46 C 1.1931(6) 0.2900(6) 0.3166(3) 0.099(3) Uani 1 1 d . . .
H46A H 1.2605 0.3118 0.3271 0.148 Uiso 1 1 calc R . .
H46B H 1.1885 0.2546 0.2850 0.148 Uiso 1 1 calc R . .
H46C H 1.1746 0.2498 0.3430 0.148 Uiso 1 1 calc R . .
C47 C 1.1587(6) 0.4383(6) 0.2678(3) 0.099(3) Uani 1 1 d . . .
H47A H 1.1137 0.4914 0.2611 0.148 Uiso 1 1 calc R . .
H47B H 1.1585 0.4031 0.2364 0.148 Uiso 1 1 calc R . .
H47C H 1.2249 0.4613 0.2803 0.148 Uiso 1 1 calc R . .
C48 C 1.1118(6) 0.0823(6) 0.2460(3) 0.088(3) Uani 1 1 d . . .
H48A H 1.1788 0.1064 0.2499 0.132 Uiso 1 1 calc R . .
H48B H 1.1122 0.0146 0.2404 0.132 Uiso 1 1 calc R . .
H48C H 1.0847 0.0956 0.2768 0.132 Uiso 1 1 calc R . .
C49 C 0.9305(7) 0.0534(7) 0.1662(3) 0.120(4) Uani 1 1 d . . .
H49A H 0.8896 0.0452 0.1924 0.179 Uiso 1 1 calc R . .
H49B H 0.9592 -0.0068 0.1593 0.179 Uiso 1 1 calc R . .
H49C H 0.8903 0.0770 0.1352 0.179 Uiso 1 1 calc R . .
C50 C 1.1190(6) 0.1436(7) 0.1409(3) 0.119(4) Uani 1 1 d . . .
H50A H 1.0864 0.1745 0.1099 0.179 Uiso 1 1 calc R . .
H50B H 1.1360 0.0794 0.1329 0.179 Uiso 1 1 calc R . .
H50C H 1.1787 0.1779 0.1547 0.179 Uiso 1 1 calc R . .
C51 C 0.9145(9) 0.2796(9) 0.0894(3) 0.209(7) Uani 1 1 d . . .
H51A H 0.9797 0.2900 0.0809 0.313 Uiso 1 1 calc R . .
H51B H 0.8665 0.3176 0.0671 0.313 Uiso 1 1 calc R . .
H51C H 0.8973 0.2134 0.0849 0.313 Uiso 1 1 calc R . .
C52 C 0.9475(9) 0.4443(7) 0.1625(4) 0.144(5) Uani 1 1 d . . .
H52A H 0.9676 0.4622 0.1980 0.217 Uiso 1 1 calc R . .
H52B H 0.8904 0.4813 0.1475 0.217 Uiso 1 1 calc R . .
H52C H 1.0014 0.4560 0.1439 0.217 Uiso 1 1 calc R . .
C53 C 0.7795(7) 0.2982(8) 0.1683(4) 0.158(5) Uani 1 1 d . . .
H53A H 0.7606 0.2325 0.1627 0.237 Uiso 1 1 calc R . .
H53B H 0.7365 0.3376 0.1442 0.237 Uiso 1 1 calc R . .
H53C H 0.7733 0.3161 0.2029 0.237 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 1.903(4) . ?
Mg1 N3 2.008(5) . ?
Mg1 N1 2.099(6) . ?
Mg1 N2 2.243(6) . ?
Si1 N3 1.685(6) . ?
Si1 C48 1.868(8) . ?
Si1 C50 1.867(6) . ?
Si1 C49 1.886(9) . ?
Si2 N3 1.709(6) . ?
Si2 C52 1.870(10) . ?
Si2 C51 1.880(8) . ?
Si2 C53 1.909(9) . ?
N1 C7 1.284(7) . ?
N1 C8 1.430(9) . ?
N2 C27 1.466(8) . ?
N2 C46 1.481(9) . ?
N2 C47 1.533(8) . ?
O1 C1 1.322(6) . ?
C1 C6 1.399(8) . ?
C1 C2 1.447(9) . ?
C2 C3 1.394(7) . ?
C2 C37 1.507(9) . ?
C3 C4 1.388(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.349(9) . ?
C4 C28 1.551(8) . ?
C5 C6 1.415(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(9) . ?
C8 C17 1.414(9) . ?
C9 C10 1.362(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.420(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(10) . ?
C11 C16 1.435(10) . ?
C12 C13 1.357(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.432(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.406(10) . ?
C17 C18 1.478(9) . ?
C18 C27 1.389(10) . ?
C18 C19 1.433(9) . ?
C19 C24 1.404(10) . ?
C19 C20 1.422(9) . ?
C20 C21 1.410(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.333(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.438(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(11) . ?
C25 C26 1.371(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(9) . ?
C26 H26 0.9300 . ?
C28 C29 1.509(10) . ?
C28 C35 1.536(10) . ?
C28 C36 1.556(10) . ?
C29 C34 1.383(12) . ?
C29 C30 1.387(10) . ?
C30 C31 1.375(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.356(16) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C45 1.535(8) . ?
C37 C38 1.554(9) . ?
C37 C44 1.560(9) . ?
C38 C39 1.391(9) . ?
C38 C43 1.410(10) . ?
C39 C40 1.414(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.381(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.346(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
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 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
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 . ?

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 N3 122.5(3) . . ?
O1 Mg1 N1 88.4(2) . . ?
N3 Mg1 N1 129.3(2) . . ?
O1 Mg1 N2 108.0(2) . . ?
N3 Mg1 N2 110.6(2) . . ?
N1 Mg1 N2 93.0(2) . . ?
N3 Si1 C48 112.9(3) . . ?
N3 Si1 C50 115.3(4) . . ?
C48 Si1 C50 102.2(4) . . ?
N3 Si1 C49 112.7(4) . . ?
C48 Si1 C49 105.1(4) . . ?
C50 Si1 C49 107.6(4) . . ?
N3 Si2 C52 112.4(5) . . ?
N3 Si2 C51 116.0(4) . . ?
C52 Si2 C51 105.5(5) . . ?
N3 Si2 C53 108.2(4) . . ?
C52 Si2 C53 109.7(5) . . ?
C51 Si2 C53 104.7(5) . . ?
C7 N1 C8 118.9(6) . . ?
C7 N1 Mg1 124.0(5) . . ?
C8 N1 Mg1 116.8(4) . . ?
C27 N2 C46 113.4(6) . . ?
C27 N2 C47 110.4(6) . . ?
C46 N2 C47 108.5(5) . . ?
C27 N2 Mg1 115.4(4) . . ?
C46 N2 Mg1 94.7(5) . . ?
C47 N2 Mg1 113.5(4) . . ?
Si1 N3 Si2 121.0(3) . . ?
Si1 N3 Mg1 121.0(3) . . ?
Si2 N3 Mg1 115.8(3) . . ?
C1 O1 Mg1 132.7(4) . . ?
O1 C1 C6 123.3(6) . . ?
O1 C1 C2 118.6(6) . . ?
C6 C1 C2 118.2(6) . . ?
C3 C2 C1 116.7(7) . . ?
C3 C2 C37 122.7(6) . . ?
C1 C2 C37 120.6(6) . . ?
C4 C3 C2 125.2(7) . . ?
C4 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
C5 C4 C3 117.1(6) . . ?
C5 C4 C28 123.0(7) . . ?
C3 C4 C28 119.7(7) . . ?
C4 C5 C6 122.1(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 120.8(6) . . ?
C1 C6 C7 122.4(6) . . ?
C5 C6 C7 116.7(7) . . ?
N1 C7 C6 127.8(7) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
C9 C8 C17 121.6(7) . . ?
C9 C8 N1 121.3(8) . . ?
C17 C8 N1 117.1(7) . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 122.4(8) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 123.8(9) . . ?
C12 C11 C16 119.5(9) . . ?
C10 C11 C16 116.5(7) . . ?
C13 C12 C11 122.3(9) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 118.9(9) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 122.5(10) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 119.6(8) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 121.6(8) . . ?
C17 C16 C11 121.4(8) . . ?
C15 C16 C11 117.0(7) . . ?
C16 C17 C8 117.7(7) . . ?
C16 C17 C18 121.9(8) . . ?
C8 C17 C18 120.2(7) . . ?
C27 C18 C19 118.2(7) . . ?
C27 C18 C17 126.5(7) . . ?
C19 C18 C17 115.3(7) . . ?
C24 C19 C20 117.5(8) . . ?
C24 C19 C18 120.5(8) . . ?
C20 C19 C18 122.0(7) . . ?
C21 C20 C19 120.5(8) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.5(9) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.4(9) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.6(9) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C19 118.6(9) . . ?
C25 C24 C23 121.8(9) . . ?
C19 C24 C23 119.5(9) . . ?
C26 C25 C24 121.3(8) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 120.7(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C18 C27 C26 120.5(8) . . ?
C18 C27 N2 120.0(7) . . ?
C26 C27 N2 119.4(8) . . ?
C29 C28 C35 114.2(7) . . ?
C29 C28 C4 109.2(6) . . ?
C35 C28 C4 108.5(6) . . ?
C29 C28 C36 106.0(7) . . ?
C35 C28 C36 108.0(7) . . ?
C4 C28 C36 111.0(6) . . ?
C34 C29 C30 115.8(10) . . ?
C34 C29 C28 121.9(10) . . ?
C30 C29 C28 122.2(9) . . ?
C31 C30 C29 122.2(12) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 120.4(15) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 117.7(17) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
C34 C33 C32 121.8(17) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C29 121.9(13) . . ?
C33 C34 H34 119.1 . . ?
C29 C34 H34 119.1 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36A 109.5 . . ?
C28 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C28 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2 C37 C45 109.1(6) . . ?
C2 C37 C38 110.1(6) . . ?
C45 C37 C38 112.3(6) . . ?
C2 C37 C44 114.2(5) . . ?
C45 C37 C44 105.9(6) . . ?
C38 C37 C44 105.1(6) . . ?
C39 C38 C43 118.5(8) . . ?
C39 C38 C37 122.5(8) . . ?
C43 C38 C37 118.9(7) . . ?
C38 C39 C40 119.3(10) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 120.5(11) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 120.0(14) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 121.3(12) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C38 120.3(9) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 H43 119.8 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 H46A 109.5 . . ?
N2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 H47A 109.5 . . ?
N2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
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 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 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 . . ?

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 C7 -8.2(5) . . . . ?
N3 Mg1 N1 C7 123.9(5) . . . . ?
N2 Mg1 N1 C7 -116.2(5) . . . . ?
O1 Mg1 N1 C8 166.1(5) . . . . ?
N3 Mg1 N1 C8 -61.7(6) . . . . ?
N2 Mg1 N1 C8 58.2(5) . . . . ?
O1 Mg1 N2 C27 -59.8(6) . . . . ?
N3 Mg1 N2 C27 163.7(5) . . . . ?
N1 Mg1 N2 C27 29.4(5) . . . . ?
O1 Mg1 N2 C46 58.9(4) . . . . ?
N3 Mg1 N2 C46 -77.6(5) . . . . ?
N1 Mg1 N2 C46 148.1(4) . . . . ?
O1 Mg1 N2 C47 171.3(5) . . . . ?
N3 Mg1 N2 C47 34.9(6) . . . . ?
N1 Mg1 N2 C47 -99.4(5) . . . . ?
C48 Si1 N3 Si2 -179.2(4) . . . . ?
C50 Si1 N3 Si2 63.7(6) . . . . ?
C49 Si1 N3 Si2 -60.4(5) . . . . ?
C48 Si1 N3 Mg1 -16.8(5) . . . . ?
C50 Si1 N3 Mg1 -133.9(4) . . . . ?
C49 Si1 N3 Mg1 102.0(4) . . . . ?
C52 Si2 N3 Si1 -138.3(4) . . . . ?
C51 Si2 N3 Si1 -16.8(7) . . . . ?
C53 Si2 N3 Si1 100.4(5) . . . . ?
C52 Si2 N3 Mg1 58.4(5) . . . . ?
C51 Si2 N3 Mg1 180.0(5) . . . . ?
C53 Si2 N3 Mg1 -62.8(5) . . . . ?
O1 Mg1 N3 Si1 -33.2(5) . . . . ?
N1 Mg1 N3 Si1 -151.8(3) . . . . ?
N2 Mg1 N3 Si1 95.9(4) . . . . ?
O1 Mg1 N3 Si2 130.0(3) . . . . ?
N1 Mg1 N3 Si2 11.4(5) . . . . ?
N2 Mg1 N3 Si2 -100.9(4) . . . . ?
N3 Mg1 O1 C1 -125.1(5) . . . . ?
N1 Mg1 O1 C1 12.1(5) . . . . ?
N2 Mg1 O1 C1 104.7(5) . . . . ?
Mg1 O1 C1 C6 -7.9(9) . . . . ?
Mg1 O1 C1 C2 172.3(4) . . . . ?
O1 C1 C2 C3 -178.8(5) . . . . ?
C6 C1 C2 C3 1.4(9) . . . . ?
O1 C1 C2 C37 0.7(9) . . . . ?
C6 C1 C2 C37 -179.1(6) . . . . ?
C1 C2 C3 C4 -0.1(10) . . . . ?
C37 C2 C3 C4 -179.6(7) . . . . ?
C2 C3 C4 C5 -1.4(11) . . . . ?
C2 C3 C4 C28 -176.0(6) . . . . ?
C3 C4 C5 C6 1.5(10) . . . . ?
C28 C4 C5 C6 176.0(6) . . . . ?
O1 C1 C6 C5 178.9(6) . . . . ?
C2 C1 C6 C5 -1.3(9) . . . . ?
O1 C1 C6 C7 -4.5(10) . . . . ?
C2 C1 C6 C7 175.3(6) . . . . ?
C4 C5 C6 C1 -0.2(10) . . . . ?
C4 C5 C6 C7 -177.0(6) . . . . ?
C8 N1 C7 C6 -173.2(7) . . . . ?
Mg1 N1 C7 C6 1.0(10) . . . . ?
C1 C6 C7 N1 7.5(11) . . . . ?
C5 C6 C7 N1 -175.7(6) . . . . ?
C7 N1 C8 C9 -79.5(8) . . . . ?
Mg1 N1 C8 C9 105.9(7) . . . . ?
C7 N1 C8 C17 103.4(7) . . . . ?
Mg1 N1 C8 C17 -71.3(6) . . . . ?
C17 C8 C9 C10 5.9(11) . . . . ?
N1 C8 C9 C10 -171.1(6) . . . . ?
C8 C9 C10 C11 -0.8(12) . . . . ?
C9 C10 C11 C12 174.3(7) . . . . ?
C9 C10 C11 C16 -2.0(11) . . . . ?
C10 C11 C12 C13 179.9(8) . . . . ?
C16 C11 C12 C13 -3.9(12) . . . . ?
C11 C12 C13 C14 3.7(14) . . . . ?
C12 C13 C14 C15 -2.0(14) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
C14 C15 C16 C17 178.4(7) . . . . ?
C14 C15 C16 C11 -0.6(10) . . . . ?
C12 C11 C16 C17 -176.8(6) . . . . ?
C10 C11 C16 C17 -0.3(10) . . . . ?
C12 C11 C16 C15 2.2(10) . . . . ?
C10 C11 C16 C15 178.7(6) . . . . ?
C15 C16 C17 C8 -173.9(6) . . . . ?
C11 C16 C17 C8 5.1(10) . . . . ?
C15 C16 C17 C18 11.6(11) . . . . ?
C11 C16 C17 C18 -169.5(6) . . . . ?
C9 C8 C17 C16 -8.0(10) . . . . ?
N1 C8 C17 C16 169.2(6) . . . . ?
C9 C8 C17 C18 166.7(7) . . . . ?
N1 C8 C17 C18 -16.2(9) . . . . ?
C16 C17 C18 C27 -110.8(9) . . . . ?
C8 C17 C18 C27 74.8(9) . . . . ?
C16 C17 C18 C19 70.2(9) . . . . ?
C8 C17 C18 C19 -104.2(8) . . . . ?
C27 C18 C19 C24 2.1(11) . . . . ?
C17 C18 C19 C24 -178.8(7) . . . . ?
C27 C18 C19 C20 -177.1(7) . . . . ?
C17 C18 C19 C20 2.0(10) . . . . ?
C24 C19 C20 C21 0.6(11) . . . . ?
C18 C19 C20 C21 179.9(7) . . . . ?
C19 C20 C21 C22 -0.1(12) . . . . ?
C20 C21 C22 C23 -0.7(14) . . . . ?
C21 C22 C23 C24 1.1(14) . . . . ?
C20 C19 C24 C25 176.1(7) . . . . ?
C18 C19 C24 C25 -3.1(12) . . . . ?
C20 C19 C24 C23 -0.3(12) . . . . ?
C18 C19 C24 C23 -179.6(7) . . . . ?
C22 C23 C24 C25 -176.9(9) . . . . ?
C22 C23 C24 C19 -0.5(13) . . . . ?
C19 C24 C25 C26 0.9(13) . . . . ?
C23 C24 C25 C26 177.3(8) . . . . ?
C24 C25 C26 C27 2.4(13) . . . . ?
C19 C18 C27 C26 1.1(11) . . . . ?
C17 C18 C27 C26 -177.9(8) . . . . ?
C19 C18 C27 N2 177.6(6) . . . . ?
C17 C18 C27 N2 -1.4(11) . . . . ?
C25 C26 C27 C18 -3.4(12) . . . . ?
C25 C26 C27 N2 -179.9(7) . . . . ?
C46 N2 C27 C18 -172.2(6) . . . . ?
C47 N2 C27 C18 65.8(8) . . . . ?
Mg1 N2 C27 C18 -64.5(8) . . . . ?
C46 N2 C27 C26 4.3(10) . . . . ?
C47 N2 C27 C26 -117.6(8) . . . . ?
Mg1 N2 C27 C26 112.0(7) . . . . ?
C5 C4 C28 C29 22.6(10) . . . . ?
C3 C4 C28 C29 -163.1(7) . . . . ?
C5 C4 C28 C35 -102.5(9) . . . . ?
C3 C4 C28 C35 71.8(9) . . . . ?
C5 C4 C28 C36 139.0(8) . . . . ?
C3 C4 C28 C36 -46.7(10) . . . . ?
C35 C28 C29 C34 9.4(11) . . . . ?
C4 C28 C29 C34 -112.2(8) . . . . ?
C36 C28 C29 C34 128.2(8) . . . . ?
C35 C28 C29 C30 -174.7(7) . . . . ?
C4 C28 C29 C30 63.7(10) . . . . ?
C36 C28 C29 C30 -55.9(9) . . . . ?
C34 C29 C30 C31 1.1(13) . . . . ?
C28 C29 C30 C31 -175.0(8) . . . . ?
C29 C30 C31 C32 -3.8(17) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C31 C32 C33 C34 3(3) . . . . ?
C32 C33 C34 C29 -6(2) . . . . ?
C30 C29 C34 C33 3.7(15) . . . . ?
C28 C29 C34 C33 179.8(10) . . . . ?
C3 C2 C37 C45 114.4(7) . . . . ?
C1 C2 C37 C45 -65.1(8) . . . . ?
C3 C2 C37 C38 -122.0(7) . . . . ?
C1 C2 C37 C38 58.6(8) . . . . ?
C3 C2 C37 C44 -4.0(9) . . . . ?
C1 C2 C37 C44 176.6(6) . . . . ?
C2 C37 C38 C39 -147.5(7) . . . . ?
C45 C37 C38 C39 -25.7(10) . . . . ?
C44 C37 C38 C39 89.0(7) . . . . ?
C2 C37 C38 C43 36.3(8) . . . . ?
C45 C37 C38 C43 158.1(7) . . . . ?
C44 C37 C38 C43 -87.2(8) . . . . ?
C43 C38 C39 C40 -0.1(12) . . . . ?
C37 C38 C39 C40 -176.3(8) . . . . ?
C38 C39 C40 C41 -1.8(15) . . . . ?
C39 C40 C41 C42 3.5(17) . . . . ?
C40 C41 C42 C43 -3.2(17) . . . . ?
C41 C42 C43 C38 1.3(14) . . . . ?
C39 C38 C43 C42 0.4(12) . . . . ?
C37 C38 C43 C42 176.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.050
