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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
#TrackingRef '18768_web_deposit_cif_file_2_ZehuaiMou_1363921633.mou1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H42 N5 O P Zn'
_chemical_formula_weight         645.08

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'
P P 0.1023 0.0942 '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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.6521(6)
_cell_length_b                   14.2354(8)
_cell_length_c                   21.9063(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8750(10)
_cell_angle_gamma                90.00
_cell_volume                     3304.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7339
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.85

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9001
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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            20746
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.01
_reflns_number_total             6493
_reflns_number_gt                5407
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0609P)²+1.2363P] 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         6493
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.81551(19) 0.92743(14) 0.09519(9) 0.0245(4) Uani 1 1 d . . .
C2 C 0.7791(2) 0.74384(17) 0.02243(11) 0.0372(5) Uani 1 1 d . . .
H2A H 0.6974 0.7369 0.0368 0.056 Uiso 1 1 calc R . .
H2B H 0.7994 0.6880 0.0009 0.056 Uiso 1 1 calc R . .
H2C H 0.7783 0.7968 -0.0047 0.056 Uiso 1 1 calc R . .
C3 C 0.8758(2) 0.75909(15) 0.07587(10) 0.0285(5) Uani 1 1 d . . .
C4 C 0.9585(2) 0.69738(16) 0.10699(11) 0.0344(5) Uani 1 1 d . . .
H4 H 0.9700 0.6344 0.0977 0.041 Uiso 1 1 calc R . .
C5 C 1.0220(2) 0.74803(16) 0.15541(11) 0.0329(5) Uani 1 1 d . . .
C6 C 1.1184(2) 0.71368(19) 0.20511(12) 0.0443(6) Uani 1 1 d . . .
H6A H 1.1370 0.7626 0.2348 0.066 Uiso 1 1 calc R . .
H6B H 1.1941 0.6965 0.1876 0.066 Uiso 1 1 calc R . .
H6C H 1.0858 0.6600 0.2248 0.066 Uiso 1 1 calc R . .
C7 C 0.8088(2) 1.04462(18) -0.02447(11) 0.0396(6) Uani 1 1 d . . .
H7A H 0.7856 0.9794 -0.0256 0.059 Uiso 1 1 calc R . .
H7B H 0.8562 1.0585 -0.0583 0.059 Uiso 1 1 calc R . .
H7C H 0.7339 1.0826 -0.0273 0.059 Uiso 1 1 calc R . .
C8 C 0.8872(2) 1.06532(16) 0.03422(11) 0.0323(5) Uani 1 1 d . . .
C9 C 0.9685(2) 1.13880(17) 0.04978(12) 0.0395(6) Uani 1 1 d . . .
H9 H 0.9865 1.1887 0.0247 0.047 Uiso 1 1 calc R . .
C10 C 1.0184(2) 1.12418(17) 0.11011(12) 0.0380(5) Uani 1 1 d . . .
C11 C 1.1111(3) 1.1831(2) 0.14994(15) 0.0593(8) Uani 1 1 d . . .
H11A H 1.1151 1.1613 0.1916 0.089 Uiso 1 1 calc R . .
H11B H 1.0843 1.2475 0.1481 0.089 Uiso 1 1 calc R . .
H11C H 1.1930 1.1780 0.1356 0.089 Uiso 1 1 calc R . .
C12 C 0.61938(19) 0.84339(14) 0.15473(9) 0.0261(4) Uani 1 1 d . . .
C13 C 0.6678(2) 0.75919(16) 0.17949(11) 0.0361(5) Uani 1 1 d . . .
H13 H 0.7506 0.7565 0.1976 0.043 Uiso 1 1 calc R . .
C14 C 0.5930(3) 0.67955(17) 0.17722(13) 0.0470(6) Uani 1 1 d . . .
H14 H 0.6263 0.6232 0.1931 0.056 Uiso 1 1 calc R . .
C15 C 0.4695(3) 0.68311(18) 0.15169(13) 0.0481(7) Uani 1 1 d . . .
H15 H 0.4196 0.6294 0.1506 0.058 Uiso 1 1 calc R . .
C16 C 0.4202(3) 0.76613(18) 0.12788(13) 0.0463(6) Uani 1 1 d . . .
H16 H 0.3366 0.7687 0.1109 0.056 Uiso 1 1 calc R . .
C17 C 0.4948(2) 0.84596(16) 0.12913(11) 0.0344(5) Uani 1 1 d . . .
H17 H 0.4610 0.9018 0.1127 0.041 Uiso 1 1 calc R . .
C18 C 0.62665(19) 1.04654(14) 0.13596(10) 0.0249(4) Uani 1 1 d . . .
C19 C 0.6083(2) 1.11469(16) 0.17963(11) 0.0341(5) Uani 1 1 d . . .
H19 H 0.6484 1.1093 0.2192 0.041 Uiso 1 1 calc R . .
C20 C 0.5299(3) 1.19092(17) 0.16412(12) 0.0431(6) Uani 1 1 d . . .
H20 H 0.5170 1.2360 0.1935 0.052 Uiso 1 1 calc R . .
C21 C 0.4715(2) 1.19994(17) 0.10552(12) 0.0406(6) Uani 1 1 d . . .
H21 H 0.4185 1.2508 0.0956 0.049 Uiso 1 1 calc R . .
C22 C 0.4907(2) 1.13388(17) 0.06124(11) 0.0383(6) Uani 1 1 d . . .
H22 H 0.4521 1.1407 0.0215 0.046 Uiso 1 1 calc R . .
C23 C 0.5682(2) 1.05718(15) 0.07651(10) 0.0307(5) Uani 1 1 d . . .
H23 H 0.5811 1.0125 0.0468 0.037 Uiso 1 1 calc R . .
C24 C 0.7586(2) 0.95085(14) 0.27980(9) 0.0264(5) Uani 1 1 d . . .
C25 C 0.8434(2) 0.95857(16) 0.33288(11) 0.0336(5) Uani 1 1 d . . .
H25 H 0.9290 0.9662 0.3291 0.040 Uiso 1 1 calc R . .
C26 C 0.8022(3) 0.95507(17) 0.39071(11) 0.0406(6) Uani 1 1 d . . .
H26 H 0.8603 0.9610 0.4252 0.049 Uiso 1 1 calc R . .
C27 C 0.6758(3) 0.94282(16) 0.39782(11) 0.0405(6) Uani 1 1 d . . .
H27 H 0.6485 0.9398 0.4368 0.049 Uiso 1 1 calc R . .
C28 C 0.5909(2) 0.93510(16) 0.34606(11) 0.0354(5) Uani 1 1 d . . .
H28 H 0.5056 0.9268 0.3503 0.043 Uiso 1 1 calc R . .
C29 C 0.6308(2) 0.93956(15) 0.28779(10) 0.0304(5) Uani 1 1 d . . .
H29 H 0.5717 0.9350 0.2536 0.037 Uiso 1 1 calc R . .
C30 C 1.1530(2) 0.9733(2) 0.26563(12) 0.0452(6) Uani 1 1 d . . .
H30A H 1.1542 1.0348 0.2847 0.054 Uiso 1 1 calc R . .
H30B H 1.1549 0.9265 0.2979 0.054 Uiso 1 1 calc R . .
C31 C 1.2689(3) 0.9623(2) 0.23175(18) 0.0704(11) Uani 1 1 d . . .
H31A H 1.2650 0.9033 0.2104 0.106 Uiso 1 1 calc R . .
H31B H 1.3431 0.9639 0.2606 0.106 Uiso 1 1 calc R . .
H31C H 1.2722 1.0127 0.2028 0.106 Uiso 1 1 calc R . .
C32 C 0.2867(4) 0.9802(3) 0.43434(15) 0.0696(10) Uani 1 1 d . . .
H32A H 0.3323 1.0369 0.4473 0.084 Uiso 1 1 calc R . .
H32B H 0.2853 0.9746 0.3901 0.084 Uiso 1 1 calc R . .
C33 C 0.3502(4) 0.8952(3) 0.4655(3) 0.1111(17) Uani 1 1 d . . .
H33A H 0.3963 0.8598 0.4372 0.133 Uiso 1 1 calc R . .
H33B H 0.4077 0.9136 0.5006 0.133 Uiso 1 1 calc R . .
C34 C 0.2445(4) 0.8405(3) 0.4845(3) 0.1139(18) Uani 1 1 d . . .
H34A H 0.2498 0.8365 0.5289 0.137 Uiso 1 1 calc R . .
H34B H 0.2452 0.7774 0.4678 0.137 Uiso 1 1 calc R . .
C35 C 0.1283(4) 0.8905(3) 0.4603(2) 0.0924(13) Uani 1 1 d . . .
H35A H 0.0933 0.8626 0.4218 0.111 Uiso 1 1 calc R . .
H35B H 0.0655 0.8870 0.4893 0.111 Uiso 1 1 calc R . .
N1 N 0.89101(16) 0.84334(12) 0.10461(8) 0.0254(4) Uani 1 1 d . . .
N2 N 0.98153(16) 0.83665(13) 0.15434(8) 0.0285(4) Uani 1 1 d . . .
N3 N 0.89039(16) 1.00905(12) 0.08460(8) 0.0268(4) Uani 1 1 d . . .
N4 N 0.97181(18) 1.04553(13) 0.13165(9) 0.0311(4) Uani 1 1 d . . .
N5 N 0.80583(16) 0.95593(12) 0.22226(8) 0.0270(4) Uani 1 1 d . . .
O1 O 0.1624(3) 0.9841(2) 0.45118(13) 0.0902(8) Uani 1 1 d . . .
P1 P 0.72281(5) 0.94462(4) 0.15580(2) 0.02240(13) Uani 1 1 d . . .
Zn1 Zn 0.99406(2) 0.959000(19) 0.209856(11) 0.03044(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.442(3) . ?
C1 N1 1.445(3) . ?
C1 P1 1.751(2) . ?
C2 C3 1.494(3) . ?
C3 N1 1.356(3) . ?
C3 C4 1.375(3) . ?
C4 C5 1.398(3) . ?
C5 N2 1.333(3) . ?
C5 C6 1.500(3) . ?
C7 C8 1.489(3) . ?
C8 N3 1.361(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.389(3) . ?
C10 N4 1.331(3) . ?
C10 C11 1.504(3) . ?
C12 C17 1.388(3) . ?
C12 C13 1.393(3) . ?
C12 P1 1.813(2) . ?
C13 C14 1.384(3) . ?
C14 C15 1.376(4) . ?
C15 C16 1.374(4) . ?
C16 C17 1.385(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.393(3) . ?
C18 P1 1.803(2) . ?
C19 C20 1.390(3) . ?
C20 C21 1.374(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.388(3) . ?
C24 C29 1.400(3) . ?
C24 C25 1.402(3) . ?
C24 N5 1.406(3) . ?
C25 C26 1.383(4) . ?
C26 C27 1.382(4) . ?
C27 C28 1.381(3) . ?
C28 C29 1.387(3) . ?
C30 C31 1.512(4) . ?
C30 Zn1 1.994(2) . ?
C32 O1 1.411(5) . ?
C32 C33 1.513(6) . ?
C33 C34 1.464(6) . ?
C34 C35 1.478(5) . ?
C35 O1 1.401(5) . ?
N1 N2 1.382(2) . ?
N2 Zn1 2.1207(18) . ?
N3 N4 1.379(2) . ?
N4 Zn1 2.1036(19) . ?
N5 P1 1.6321(17) . ?
N5 Zn1 2.0512(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C1 N1 112.44(17) . . ?
N3 C1 P1 111.94(14) . . ?
N1 C1 P1 110.87(14) . . ?
N1 C3 C4 107.16(19) . . ?
N1 C3 C2 122.14(19) . . ?
C4 C3 C2 130.6(2) . . ?
C3 C4 C5 106.4(2) . . ?
N2 C5 C4 110.14(19) . . ?
N2 C5 C6 121.2(2) . . ?
C4 C5 C6 128.6(2) . . ?
N3 C8 C9 106.4(2) . . ?
N3 C8 C7 123.3(2) . . ?
C9 C8 C7 130.3(2) . . ?
C8 C9 C10 106.9(2) . . ?
N4 C10 C9 110.1(2) . . ?
N4 C10 C11 120.6(2) . . ?
C9 C10 C11 129.3(2) . . ?
C17 C12 C13 118.8(2) . . ?
C17 C12 P1 122.63(16) . . ?
C13 C12 P1 118.60(16) . . ?
C14 C13 C12 120.1(2) . . ?
C15 C14 C13 120.5(2) . . ?
C16 C15 C14 119.9(2) . . ?
C15 C16 C17 120.1(2) . . ?
C16 C17 C12 120.6(2) . . ?
C19 C18 C23 119.11(19) . . ?
C19 C18 P1 120.80(16) . . ?
C23 C18 P1 120.09(16) . . ?
C20 C19 C18 120.0(2) . . ?
C21 C20 C19 120.3(2) . . ?
C20 C21 C22 120.4(2) . . ?
C21 C22 C23 119.6(2) . . ?
C22 C23 C18 120.6(2) . . ?
C29 C24 C25 117.2(2) . . ?
C29 C24 N5 124.04(19) . . ?
C25 C24 N5 118.7(2) . . ?
C26 C25 C24 121.3(2) . . ?
C27 C26 C25 120.8(2) . . ?
C28 C27 C26 118.8(2) . . ?
C27 C28 C29 121.0(2) . . ?
C28 C29 C24 120.9(2) . . ?
C31 C30 Zn1 111.9(2) . . ?
O1 C32 C33 107.5(3) . . ?
C34 C33 C32 103.4(4) . . ?
C33 C34 C35 106.4(4) . . ?
O1 C35 C34 106.7(3) . . ?
C3 N1 N2 110.20(16) . . ?
C3 N1 C1 128.90(17) . . ?
N2 N1 C1 120.17(16) . . ?
C5 N2 N1 106.10(17) . . ?
C5 N2 Zn1 140.01(15) . . ?
N1 N2 Zn1 113.16(12) . . ?
C8 N3 N4 110.24(18) . . ?
C8 N3 C1 129.53(18) . . ?
N4 N3 C1 119.96(17) . . ?
C10 N4 N3 106.31(19) . . ?
C10 N4 Zn1 140.04(16) . . ?
N3 N4 Zn1 113.46(13) . . ?
C24 N5 P1 125.72(15) . . ?
C24 N5 Zn1 124.33(14) . . ?
P1 N5 Zn1 109.37(10) . . ?
C35 O1 C32 105.3(3) . . ?
N5 P1 C1 113.21(10) . . ?
N5 P1 C18 112.22(9) . . ?
C1 P1 C18 106.27(10) . . ?
N5 P1 C12 111.29(9) . . ?
C1 P1 C12 105.56(10) . . ?
C18 P1 C12 107.88(10) . . ?
C30 Zn1 N5 134.51(10) . . ?
C30 Zn1 N4 117.19(10) . . ?
N5 Zn1 N4 95.17(7) . . ?
C30 Zn1 N2 115.78(9) . . ?
N5 Zn1 N2 93.07(7) . . ?
N4 Zn1 N2 91.07(7) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 930562'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7
#TrackingRef '18772_web_deposit_cif_file_6_ZehuaiMou_1363921633.mou1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H46 N5 P Zn'
_chemical_formula_weight         585.07

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'
P P 0.1023 0.0942 '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           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                   13.0170(9)
_cell_length_b                   17.0162(11)
_cell_length_c                   14.0147(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0910(10)
_cell_angle_gamma                90.00
_cell_volume                     3104.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    3463
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      22.93

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8879
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      195(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            19594
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.05
_reflns_number_total             6127
_reflns_number_gt                4073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0758P)²+1.9798P] 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         6127
_refine_ls_number_parameters     361
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.005
_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
C1 C 0.1355(2) 0.3608(3) 0.8436(3) 0.0581(10) Uani 1 1 d . A .
C2 C 0.2017(4) 0.3969(4) 1.0479(3) 0.105(2) Uani 1 1 d . . .
H2A H 0.2070 0.3986 1.1176 0.158 Uiso 1 1 calc R . .
H2B H 0.1648 0.4435 1.0252 0.158 Uiso 1 1 calc R . .
H2C H 0.2708 0.3960 1.0202 0.158 Uiso 1 1 calc R . .
C3 C 0.1448(3) 0.3247(3) 1.0185(3) 0.0772(14) Uani 1 1 d . . .
C4 C 0.1094(3) 0.2631(4) 1.0695(3) 0.0888(18) Uani 1 1 d . . .
H4 H 0.1155 0.2560 1.1365 0.107 Uiso 1 1 calc R . .
C5 C 0.0621(3) 0.2114(3) 1.0051(4) 0.0779(15) Uani 1 1 d . . .
C6 C 0.0097(4) 0.1346(3) 1.0223(4) 0.103(2) Uani 1 1 d . . .
H6A H -0.0565 0.1439 1.0535 0.154 Uiso 1 1 calc R . .
H6B H 0.0529 0.1017 1.0635 0.154 Uiso 1 1 calc R . .
H6C H -0.0015 0.1078 0.9613 0.154 Uiso 1 1 calc R . .
C7 C 0.0514(3) 0.5304(3) 0.8550(3) 0.0779(13) Uani 1 1 d . . .
H7A H 0.0179 0.5421 0.9159 0.117 Uiso 1 1 calc R . .
H7B H 0.0470 0.5764 0.8131 0.117 Uiso 1 1 calc R . .
H7C H 0.1237 0.5174 0.8663 0.117 Uiso 1 1 calc R . .
C8 C -0.0010(3) 0.4622(3) 0.8085(2) 0.0534(9) Uani 1 1 d . . .
C9 C -0.0950(3) 0.4579(3) 0.7636(2) 0.0537(9) Uani 1 1 d . . .
H9 H -0.1405 0.5004 0.7513 0.064 Uiso 1 1 calc R . .
C10 C -0.1103(3) 0.3804(2) 0.7400(2) 0.0494(9) Uani 1 1 d . . .
C11 C -0.2016(3) 0.3415(3) 0.6936(3) 0.0777(13) Uani 1 1 d . . .
H11A H -0.1808 0.3186 0.6325 0.117 Uiso 1 1 calc R . .
H11B H -0.2555 0.3807 0.6827 0.117 Uiso 1 1 calc R . .
H11C H -0.2279 0.3000 0.7355 0.117 Uiso 1 1 calc R . .
C12 C 0.3344(5) 0.3098(5) 0.8264(5) 0.0618(19) Uani 0.602(4) 1 d PD A 1
H12 H 0.3321 0.3539 0.8734 0.074 Uiso 0.602(4) 1 calc PR A 1
C13 C 0.3391(6) 0.2347(6) 0.8859(6) 0.075(3) Uani 0.602(4) 1 d PD A 1
H13A H 0.3377 0.1884 0.8431 0.090 Uiso 0.602(4) 1 calc PR A 1
H13B H 0.2784 0.2320 0.9282 0.090 Uiso 0.602(4) 1 calc PR A 1
C14 C 0.4378(5) 0.2333(6) 0.9463(7) 0.094(2) Uani 0.602(4) 1 d PD A 1
H14A H 0.4339 0.2753 0.9950 0.113 Uiso 0.602(4) 1 calc PR A 1
H14B H 0.4421 0.1823 0.9802 0.113 Uiso 0.602(4) 1 calc PR A 1
C15 C 0.5352(8) 0.2446(8) 0.8876(8) 0.083(3) Uani 0.602(4) 1 d PD A 1
H15A H 0.5451 0.1987 0.8452 0.099 Uiso 0.602(4) 1 calc PR A 1
H15B H 0.5952 0.2479 0.9309 0.099 Uiso 0.602(4) 1 calc PR A 1
C16 C 0.5288(8) 0.3193(12) 0.8275(8) 0.107(4) Uani 0.602(4) 1 d PD A 1
H16A H 0.5315 0.3656 0.8702 0.129 Uiso 0.602(4) 1 calc PR A 1
H16B H 0.5892 0.3218 0.7847 0.129 Uiso 0.602(4) 1 calc PR A 1
C17 C 0.4310(5) 0.3233(6) 0.7674(5) 0.087(2) Uani 0.602(4) 1 d PD A 1
H17A H 0.4267 0.3755 0.7365 0.105 Uiso 0.602(4) 1 calc PR A 1
H17B H 0.4346 0.2831 0.7165 0.105 Uiso 0.602(4) 1 calc PR A 1
C12A C 0.3413(9) 0.2900(9) 0.7829(8) 0.0618(19) Uani 0.398(4) 1 d P A 2
H12A H 0.3789 0.2800 0.7219 0.074 Uiso 0.398(4) 1 calc PR A 2
C13A C 0.3479(11) 0.2207(12) 0.8416(10) 0.075(3) Uani 0.398(4) 1 d P A 2
H13C H 0.3096 0.1775 0.8104 0.090 Uiso 0.398(4) 1 calc PR A 2
H13D H 0.3148 0.2315 0.9038 0.090 Uiso 0.398(4) 1 calc PR A 2
C14A C 0.4638(8) 0.1930(9) 0.8598(11) 0.094(2) Uani 0.398(4) 1 d P A 2
H14C H 0.4999 0.1822 0.7991 0.113 Uiso 0.398(4) 1 calc PR A 2
H14D H 0.4665 0.1456 0.9007 0.113 Uiso 0.398(4) 1 calc PR A 2
C15A C 0.5135(14) 0.2714(13) 0.9156(15) 0.083(3) Uani 0.398(4) 1 d P A 2
H15C H 0.4731 0.2836 0.9736 0.099 Uiso 0.398(4) 1 calc PR A 2
H15D H 0.5853 0.2608 0.9349 0.099 Uiso 0.398(4) 1 calc PR A 2
C16A C 0.5100(15) 0.333(2) 0.8537(16) 0.107(4) Uani 0.398(4) 1 d P A 2
H16C H 0.5429 0.3178 0.7927 0.129 Uiso 0.398(4) 1 calc PR A 2
H16D H 0.5478 0.3781 0.8806 0.129 Uiso 0.398(4) 1 calc PR A 2
C17A C 0.3938(8) 0.3562(9) 0.8354(9) 0.087(2) Uani 0.398(4) 1 d P A 2
H17C H 0.3589 0.3658 0.8970 0.105 Uiso 0.398(4) 1 calc PR A 2
H17D H 0.3904 0.4049 0.7970 0.105 Uiso 0.398(4) 1 calc PR A 2
C18 C 0.2288(3) 0.3900(3) 0.6605(3) 0.0716(12) Uani 1 1 d . A .
H18 H 0.2892 0.3714 0.6228 0.086 Uiso 1 1 calc R . .
C19 C 0.2555(4) 0.4729(3) 0.6935(4) 0.1000(18) Uani 1 1 d . . .
H19A H 0.3141 0.4709 0.7386 0.120 Uiso 1 1 calc R . .
H19B H 0.1960 0.4963 0.7270 0.120 Uiso 1 1 calc R . .
C20 C 0.2838(6) 0.5238(4) 0.6074(6) 0.141(3) Uani 1 1 d . . .
H20A H 0.2994 0.5778 0.6292 0.169 Uiso 1 1 calc R . .
H20B H 0.3463 0.5023 0.5768 0.169 Uiso 1 1 calc R . .
C21 C 0.1982(7) 0.5265(5) 0.5354(6) 0.158(3) Uani 1 1 d . . .
H21A H 0.1379 0.5533 0.5635 0.190 Uiso 1 1 calc R . .
H21B H 0.2205 0.5570 0.4790 0.190 Uiso 1 1 calc R . .
C22 C 0.1689(6) 0.4465(5) 0.5055(5) 0.140(3) Uani 1 1 d . . .
H22A H 0.2270 0.4224 0.4707 0.168 Uiso 1 1 calc R . .
H22B H 0.1100 0.4500 0.4608 0.168 Uiso 1 1 calc R . .
C23 C 0.13895(19) 0.39252(18) 0.59067(17) 0.0898(16) Uani 1 1 d . . .
H23A H 0.0770 0.4134 0.6228 0.108 Uiso 1 1 calc R . .
H23B H 0.1234 0.3389 0.5674 0.108 Uiso 1 1 calc R . .
C24 C 0.19267(19) 0.18993(18) 0.63657(17) 0.0587(10) Uani 1 1 d R . .
C25 C 0.13773(19) 0.12366(18) 0.61204(17) 0.0748(13) Uani 1 1 d R . .
H25 H 0.0810 0.1085 0.6504 0.090 Uiso 1 1 calc R . .
C26 C 0.1625(4) 0.0788(4) 0.5338(3) 0.0886(15) Uani 1 1 d . . .
H26 H 0.1233 0.0332 0.5195 0.106 Uiso 1 1 calc R . .
C27 C 0.2437(4) 0.0993(4) 0.4757(3) 0.0822(15) Uani 1 1 d . . .
H27 H 0.2592 0.0695 0.4203 0.099 Uiso 1 1 calc R . .
C28 C 0.3015(3) 0.1636(3) 0.4996(3) 0.0768(14) Uani 1 1 d . . .
H28 H 0.3586 0.1779 0.4612 0.092 Uiso 1 1 calc R . .
C29 C 0.2772(3) 0.2077(3) 0.5790(3) 0.0662(12) Uani 1 1 d . . .
H29 H 0.3191 0.2515 0.5950 0.079 Uiso 1 1 calc R . .
C30 C -0.0943(3) 0.1399(3) 0.7562(4) 0.0833(14) Uani 1 1 d . A .
H30A H -0.1529 0.1567 0.7962 0.100 Uiso 1 1 calc R . .
H30B H -0.1167 0.1451 0.6889 0.100 Uiso 1 1 calc R . .
C31 C -0.0778(5) 0.0531(4) 0.7748(5) 0.129(2) Uani 1 1 d . . .
H31A H -0.0277 0.0324 0.7292 0.194 Uiso 1 1 calc R . .
H31B H -0.1431 0.0251 0.7674 0.194 Uiso 1 1 calc R . .
H31C H -0.0520 0.0458 0.8399 0.194 Uiso 1 1 calc R . .
N1 N 0.1192(2) 0.3115(2) 0.9255(2) 0.0646(9) Uani 1 1 d . . .
N2 N 0.0675(2) 0.2408(2) 0.9168(2) 0.0645(9) Uani 1 1 d . A .
N3 N 0.0380(2) 0.3887(2) 0.80801(19) 0.0485(7) Uani 1 1 d . . .
N4 N -0.0295(2) 0.33754(18) 0.76644(19) 0.0478(7) Uani 1 1 d . A .
N5 N 0.1592(2) 0.2360(2) 0.7149(2) 0.0564(8) Uani 1 1 d . A .
P1 P 0.21057(7) 0.31724(7) 0.75512(8) 0.0602(3) Uani 1 1 d . . .
Zn1 Zn 0.01806(3) 0.21764(3) 0.77660(3) 0.05715(18) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.437(5) . ?
C1 N3 1.443(4) . ?
C1 P1 1.745(4) . ?
C2 C3 1.492(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.351(7) . ?
C3 N1 1.364(5) . ?
C4 C5 1.402(8) . ?
C4 H4 0.9500 . ?
C5 N2 1.337(5) . ?
C5 C6 1.493(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.495(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.350(5) . ?
C8 C9 1.376(5) . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 N4 1.331(4) . ?
C10 C11 1.506(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.522(7) . ?
C12 C13 1.527(9) . ?
C12 P1 1.900(8) . ?
C12 H12 1.0000 . ?
C13 C14 1.538(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.527(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C12A C13A 1.44(2) . ?
C12A C17A 1.509(18) . ?
C12A P1 1.805(12) . ?
C12A H12A 1.0000 . ?
C13A C14A 1.601(19) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C15A 1.68(2) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.36(3) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.58(2) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18 C23 1.525(5) . ?
C18 C19 1.525(7) . ?
C18 P1 1.829(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.531(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.503(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.474(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.557(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.3786 . ?
C24 C29 1.399(4) . ?
C24 N5 1.418(4) . ?
C25 C26 1.375(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.514(7) . ?
C30 Zn1 1.993(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N1 N2 1.384(5) . ?
N2 Zn1 2.104(4) . ?
N3 N4 1.368(4) . ?
N4 Zn1 2.137(3) . ?
N5 P1 1.635(4) . ?
N5 Zn1 2.056(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N3 109.7(3) . . ?
N1 C1 P1 113.8(3) . . ?
N3 C1 P1 112.8(2) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 107.1(5) . . ?
C4 C3 C2 131.5(5) . . ?
N1 C3 C2 121.4(4) . . ?
C3 C4 C5 107.2(4) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
N2 C5 C4 109.7(5) . . ?
N2 C5 C6 120.1(5) . . ?
C4 C5 C6 130.2(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 106.5(3) . . ?
N3 C8 C7 123.3(4) . . ?
C9 C8 C7 130.2(4) . . ?
C10 C9 C8 106.8(4) . . ?
C10 C9 H9 126.6 . . ?
C8 C9 H9 126.6 . . ?
N4 C10 C9 110.2(3) . . ?
N4 C10 C11 120.2(4) . . ?
C9 C10 C11 129.7(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 113.0(7) . . ?
C17 C12 P1 113.9(5) . . ?
C13 C12 P1 112.1(5) . . ?
C17 C12 H12 105.7 . . ?
C13 C12 H12 105.7 . . ?
P1 C12 H12 105.7 . . ?
C12 C13 C14 110.3(8) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 113.3(8) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 111.0(9) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 112.7(12) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C12 C17 C16 112.5(7) . . ?
C12 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C12 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C13A C12A C17A 107.8(12) . . ?
C13A C12A P1 112.9(9) . . ?
C17A C12A P1 109.9(10) . . ?
C13A C12A H12A 108.7 . . ?
C17A C12A H12A 108.7 . . ?
P1 C12A H12A 108.7 . . ?
C12A C13A C14A 112.9(12) . . ?
C12A C13A H13C 109.0 . . ?
C14A C13A H13C 109.0 . . ?
C12A C13A H13D 109.0 . . ?
C14A C13A H13D 109.0 . . ?
H13C C13A H13D 107.8 . . ?
C13A C14A C15A 101.6(12) . . ?
C13A C14A H14C 111.4 . . ?
C15A C14A H14C 111.4 . . ?
C13A C14A H14D 111.4 . . ?
C15A C14A H14D 111.4 . . ?
H14C C14A H14D 109.3 . . ?
C16A C15A C14A 108(2) . . ?
C16A C15A H15C 110.2 . . ?
C14A C15A H15C 110.2 . . ?
C16A C15A H15D 110.2 . . ?
C14A C15A H15D 110.2 . . ?
H15C C15A H15D 108.5 . . ?
C15A C16A C17A 109.1(18) . . ?
C15A C16A H16C 109.9 . . ?
C17A C16A H16C 109.9 . . ?
C15A C16A H16D 109.9 . . ?
C17A C16A H16D 109.9 . . ?
H16C C16A H16D 108.3 . . ?
C12A C17A C16A 108.8(16) . . ?
C12A C17A H17C 109.9 . . ?
C16A C17A H17C 109.9 . . ?
C12A C17A H17D 109.9 . . ?
C16A C17A H17D 109.9 . . ?
H17C C17A H17D 108.3 . . ?
C23 C18 C19 110.0(4) . . ?
C23 C18 P1 112.6(3) . . ?
C19 C18 P1 115.9(4) . . ?
C23 C18 H18 105.8 . . ?
C19 C18 H18 105.8 . . ?
P1 C18 H18 105.8 . . ?
C18 C19 C20 109.9(5) . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C19 111.6(5) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 110.7(7) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 113.1(6) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C18 C23 C22 108.5(4) . . ?
C18 C23 H23A 110.0 . . ?
C22 C23 H23A 110.0 . . ?
C18 C23 H23B 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C25 C24 C29 116.2(2) . . ?
C25 C24 N5 119.04(16) . . ?
C29 C24 N5 124.7(3) . . ?
C26 C25 C24 122.1(2) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 118.7(5) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 122.0(4) . . ?
C28 C29 H29 119.0 . . ?
C24 C29 H29 119.0 . . ?
C31 C30 Zn1 121.2(4) . . ?
C31 C30 H30A 107.0 . . ?
Zn1 C30 H30A 107.0 . . ?
C31 C30 H30B 107.0 . . ?
Zn1 C30 H30B 107.0 . . ?
H30A C30 H30B 106.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 N1 N2 110.2(4) . . ?
C3 N1 C1 129.1(4) . . ?
N2 N1 C1 120.6(3) . . ?
C5 N2 N1 105.7(4) . . ?
C5 N2 Zn1 141.1(4) . . ?
N1 N2 Zn1 113.1(2) . . ?
C8 N3 N4 110.5(3) . . ?
C8 N3 C1 129.4(3) . . ?
N4 N3 C1 120.1(3) . . ?
C10 N4 N3 106.1(3) . . ?
C10 N4 Zn1 140.3(2) . . ?
N3 N4 Zn1 113.2(2) . . ?
C24 N5 P1 127.5(2) . . ?
C24 N5 Zn1 121.1(2) . . ?
P1 N5 Zn1 110.41(17) . . ?
N5 P1 C1 112.00(17) . . ?
N5 P1 C12A 104.0(5) . . ?
C1 P1 C12A 118.9(4) . . ?
N5 P1 C18 112.07(19) . . ?
C1 P1 C18 107.5(2) . . ?
C12A P1 C18 102.0(4) . . ?
N5 P1 C12 118.1(3) . . ?
C1 P1 C12 97.5(3) . . ?
C12A P1 C12 21.6(4) . . ?
C18 P1 C12 108.4(3) . . ?
C30 Zn1 N5 134.18(18) . . ?
C30 Zn1 N2 118.81(18) . . ?
N5 Zn1 N2 95.26(12) . . ?
C30 Zn1 N4 114.31(16) . . ?
N5 Zn1 N4 94.94(12) . . ?
N2 Zn1 N4 88.39(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 930566'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8
#TrackingRef '18773_web_deposit_cif_file_7_ZehuaiMou_1363921633.mou2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H37 Cl K0 Li0 N5 O P Zn'
_chemical_formula_weight         651.47

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'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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           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                   14.4797(9)
_cell_length_b                   10.8889(6)
_cell_length_c                   20.9293(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0880(10)
_cell_angle_gamma                90.00
_cell_volume                     3248.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3693
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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            19839
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         26.04
_reflns_number_total             6403
_reflns_number_gt                5013
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0566P)²+0.6602P] 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         6403
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.54885(18) 0.2363(2) 0.89775(13) 0.0248(6) Uani 1 1 d . . .
C2 C 0.4574(3) 0.1651(3) 1.01505(16) 0.0446(9) Uani 1 1 d . . .
H2A H 0.4189 0.1014 0.9926 0.067 Uiso 1 1 calc R . .
H2B H 0.4417 0.1763 1.0574 0.067 Uiso 1 1 calc R . .
H2C H 0.5222 0.1424 1.0193 0.067 Uiso 1 1 calc R . .
C3 C 0.4409(2) 0.2814(3) 0.97784(14) 0.0317(7) Uani 1 1 d . . .
C4 C 0.3867(2) 0.3819(3) 0.98672(14) 0.0347(7) Uani 1 1 d . . .
H4 H 0.3509 0.3920 1.0191 0.042 Uiso 1 1 calc R . .
C5 C 0.3960(2) 0.4653(3) 0.93793(15) 0.0304(7) Uani 1 1 d . . .
C6 C 0.3511(2) 0.5891(3) 0.92459(16) 0.0427(8) Uani 1 1 d . . .
H6A H 0.3890 0.6388 0.9015 0.064 Uiso 1 1 calc R . .
H6B H 0.3458 0.6282 0.9649 0.064 Uiso 1 1 calc R . .
H6C H 0.2898 0.5794 0.8989 0.064 Uiso 1 1 calc R . .
C7 C 0.7311(2) 0.1219(3) 0.97109(16) 0.0445(8) Uani 1 1 d . . .
H7A H 0.6737 0.1018 0.9856 0.067 Uiso 1 1 calc R . .
H7B H 0.7820 0.1199 1.0072 0.067 Uiso 1 1 calc R . .
H7C H 0.7424 0.0633 0.9391 0.067 Uiso 1 1 calc R . .
C8 C 0.7236(2) 0.2473(3) 0.94204(14) 0.0307(7) Uani 1 1 d . . .
C9 C 0.7905(2) 0.3351(3) 0.93800(15) 0.0371(7) Uani 1 1 d . . .
H9 H 0.8541 0.3300 0.9550 0.044 Uiso 1 1 calc R . .
C10 C 0.7443(2) 0.4339(3) 0.90328(14) 0.0313(7) Uani 1 1 d . . .
C11 C 0.7842(2) 0.5530(3) 0.88470(18) 0.0463(9) Uani 1 1 d . . .
H11A H 0.8137 0.5404 0.8476 0.069 Uiso 1 1 calc R . .
H11B H 0.8296 0.5827 0.9203 0.069 Uiso 1 1 calc R . .
H11C H 0.7346 0.6121 0.8743 0.069 Uiso 1 1 calc R . .
C12 C 0.40755(19) 0.1177(2) 0.80749(14) 0.0262(6) Uani 1 1 d . . .
C13 C 0.3299(2) 0.1563(3) 0.76368(15) 0.0351(7) Uani 1 1 d . . .
H13 H 0.3342 0.2246 0.7377 0.042 Uiso 1 1 calc R . .
C14 C 0.2458(2) 0.0932(3) 0.75856(18) 0.0505(9) Uani 1 1 d . . .
H14 H 0.1937 0.1202 0.7295 0.061 Uiso 1 1 calc R . .
C15 C 0.2387(2) -0.0083(3) 0.7957(2) 0.0537(10) Uani 1 1 d . . .
H15 H 0.1824 -0.0513 0.7912 0.064 Uiso 1 1 calc R . .
C16 C 0.3151(3) -0.0470(3) 0.8399(2) 0.0525(10) Uani 1 1 d . . .
H16 H 0.3101 -0.1157 0.8655 0.063 Uiso 1 1 calc R . .
C17 C 0.3994(2) 0.0159(3) 0.84652(16) 0.0370(7) Uani 1 1 d . . .
H17 H 0.4505 -0.0097 0.8769 0.044 Uiso 1 1 calc R . .
C18 C 0.60960(19) 0.1036(2) 0.79794(13) 0.0245(6) Uani 1 1 d . . .
C19 C 0.6031(2) -0.0239(3) 0.79586(16) 0.0332(7) Uani 1 1 d . . .
H19 H 0.5460 -0.0620 0.7974 0.040 Uiso 1 1 calc R . .
C20 C 0.6815(2) -0.0941(3) 0.79145(17) 0.0432(8) Uani 1 1 d . . .
H20 H 0.6767 -0.1793 0.7897 0.052 Uiso 1 1 calc R . .
C21 C 0.7663(2) -0.0388(3) 0.78955(18) 0.0430(8) Uani 1 1 d . . .
H21 H 0.8190 -0.0866 0.7877 0.052 Uiso 1 1 calc R . .
C22 C 0.7733(2) 0.0876(3) 0.79039(16) 0.0360(7) Uani 1 1 d . . .
H22 H 0.8305 0.1250 0.7886 0.043 Uiso 1 1 calc R . .
C23 C 0.6956(2) 0.1583(2) 0.79393(14) 0.0298(7) Uani 1 1 d . . .
H23 H 0.7004 0.2434 0.7936 0.036 Uiso 1 1 calc R . .
C24 C 0.49597(18) 0.3260(3) 0.70153(14) 0.0273(6) Uani 1 1 d . . .
C25 C 0.4935(2) 0.4392(3) 0.66944(15) 0.0338(7) Uani 1 1 d . . .
H25 H 0.4956 0.5116 0.6932 0.041 Uiso 1 1 calc R . .
C26 C 0.4879(2) 0.4445(3) 0.60266(17) 0.0478(9) Uani 1 1 d . . .
H26 H 0.4875 0.5204 0.5822 0.057 Uiso 1 1 calc R . .
C27 C 0.4831(2) 0.3381(4) 0.56615(17) 0.0522(10) Uani 1 1 d . . .
H27 H 0.4794 0.3420 0.5214 0.063 Uiso 1 1 calc R . .
C28 C 0.4838(2) 0.2267(4) 0.59670(16) 0.0482(9) Uani 1 1 d . . .
H28 H 0.4803 0.1548 0.5724 0.058 Uiso 1 1 calc R . .
C29 C 0.4897(2) 0.2201(3) 0.66361(14) 0.0358(7) Uani 1 1 d . . .
H29 H 0.4894 0.1437 0.6834 0.043 Uiso 1 1 calc R . .
C30 C 0.6318(4) 0.2019(8) 0.4437(3) 0.155(3) Uani 1 1 d . . .
H30A H 0.6597 0.1301 0.4668 0.185 Uiso 1 1 calc R . .
H30B H 0.6472 0.2734 0.4712 0.185 Uiso 1 1 calc R . .
C31 C 0.6665(4) 0.2169(7) 0.3833(3) 0.116(2) Uani 1 1 d . . .
H31A H 0.7294 0.1838 0.3867 0.139 Uiso 1 1 calc R . .
H31B H 0.6672 0.3029 0.3711 0.139 Uiso 1 1 calc R . .
C32 C 0.5998(4) 0.1476(5) 0.3363(3) 0.0906(16) Uani 1 1 d . . .
H32A H 0.6188 0.0625 0.3345 0.109 Uiso 1 1 calc R . .
H32B H 0.5934 0.1833 0.2933 0.109 Uiso 1 1 calc R . .
C33 C 0.5105(3) 0.1589(4) 0.3628(2) 0.0802(14) Uani 1 1 d . . .
H33A H 0.4711 0.2227 0.3400 0.096 Uiso 1 1 calc R . .
H33B H 0.4762 0.0820 0.3577 0.096 Uiso 1 1 calc R . .
Cl1 Cl 0.51971(6) 0.66576(6) 0.80732(4) 0.0420(2) Uani 1 1 d . . .
N1 N 0.45248(16) 0.4201(2) 0.90009(11) 0.0257(5) Uani 1 1 d . . .
N2 N 0.48036(16) 0.3056(2) 0.92492(11) 0.0263(5) Uani 1 1 d . . .
N3 N 0.65352(16) 0.4092(2) 0.88663(11) 0.0272(5) Uani 1 1 d . . .
N4 N 0.64023(15) 0.2932(2) 0.91149(11) 0.0251(5) Uani 1 1 d . . .
N5 N 0.50527(16) 0.32530(19) 0.77012(11) 0.0244(5) Uani 1 1 d . . .
O1 O 0.5347(3) 0.1881(5) 0.42755(18) 0.1325(18) Uani 1 1 d . . .
P1 P 0.51619(5) 0.20193(6) 0.81552(3) 0.02227(17) Uani 1 1 d . . .
Zn1 Zn 0.52957(2) 0.46970(3) 0.831164(16) 0.02640(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.440(3) . ?
C1 N4 1.443(3) . ?
C1 P1 1.744(3) . ?
C2 C3 1.485(4) . ?
C3 N2 1.358(3) . ?
C3 C4 1.377(4) . ?
C4 C5 1.391(4) . ?
C5 N1 1.328(3) . ?
C5 C6 1.501(4) . ?
C7 C8 1.491(4) . ?
C8 N4 1.359(3) . ?
C8 C9 1.374(4) . ?
C9 C10 1.400(4) . ?
C10 N3 1.328(3) . ?
C10 C11 1.498(4) . ?
C12 C13 1.386(4) . ?
C12 C17 1.394(4) . ?
C12 P1 1.803(3) . ?
C13 C14 1.386(4) . ?
C14 C15 1.366(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.385(4) . ?
C18 C19 1.392(4) . ?
C18 C23 1.396(4) . ?
C18 P1 1.812(3) . ?
C19 C20 1.385(4) . ?
C20 C21 1.374(4) . ?
C21 C22 1.381(4) . ?
C22 C23 1.376(4) . ?
C24 C29 1.393(4) . ?
C24 C25 1.401(4) . ?
C24 N5 1.418(3) . ?
C25 C26 1.387(4) . ?
C26 C27 1.384(5) . ?
C27 C28 1.370(5) . ?
C28 C29 1.390(4) . ?
C30 O1 1.395(6) . ?
C30 C31 1.450(7) . ?
C31 C32 1.461(7) . ?
C32 C33 1.500(6) . ?
C33 O1 1.375(5) . ?
Cl1 Zn1 2.1915(8) . ?
N1 N2 1.384(3) . ?
N1 Zn1 2.045(2) . ?
N3 N4 1.392(3) . ?
N3 Zn1 2.067(2) . ?
N5 P1 1.637(2) . ?
N5 Zn1 2.018(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N4 111.6(2) . . ?
N2 C1 P1 114.57(19) . . ?
N4 C1 P1 111.68(18) . . ?
N2 C3 C4 106.7(3) . . ?
N2 C3 C2 122.7(3) . . ?
C4 C3 C2 130.6(3) . . ?
C3 C4 C5 106.8(2) . . ?
N1 C5 C4 110.2(3) . . ?
N1 C5 C6 120.9(3) . . ?
C4 C5 C6 128.9(3) . . ?
N4 C8 C9 107.0(3) . . ?
N4 C8 C7 121.6(3) . . ?
C9 C8 C7 131.4(3) . . ?
C8 C9 C10 106.8(3) . . ?
N3 C10 C9 109.9(3) . . ?
N3 C10 C11 121.1(3) . . ?
C9 C10 C11 129.0(3) . . ?
C13 C12 C17 119.1(3) . . ?
C13 C12 P1 120.1(2) . . ?
C17 C12 P1 120.8(2) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 120.7(3) . . ?
C14 C15 C16 119.8(3) . . ?
C15 C16 C17 120.4(3) . . ?
C16 C17 C12 119.9(3) . . ?
C19 C18 C23 118.7(2) . . ?
C19 C18 P1 123.1(2) . . ?
C23 C18 P1 117.8(2) . . ?
C20 C19 C18 120.0(3) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 C22 120.0(3) . . ?
C23 C22 C21 120.0(3) . . ?
C22 C23 C18 120.8(3) . . ?
C29 C24 C25 117.4(3) . . ?
C29 C24 N5 123.9(3) . . ?
C25 C24 N5 118.7(3) . . ?
C26 C25 C24 120.8(3) . . ?
C27 C26 C25 120.6(3) . . ?
C28 C27 C26 119.2(3) . . ?
C27 C28 C29 120.7(3) . . ?
C28 C29 C24 121.2(3) . . ?
O1 C30 C31 106.8(4) . . ?
C30 C31 C32 103.9(5) . . ?
C31 C32 C33 102.7(4) . . ?
O1 C33 C32 107.2(4) . . ?
C5 N1 N2 106.2(2) . . ?
C5 N1 Zn1 142.4(2) . . ?
N2 N1 Zn1 110.08(16) . . ?
C3 N2 N1 110.1(2) . . ?
C3 N2 C1 129.7(2) . . ?
N1 N2 C1 120.0(2) . . ?
C10 N3 N4 106.3(2) . . ?
C10 N3 Zn1 143.6(2) . . ?
N4 N3 Zn1 109.63(16) . . ?
C8 N4 N3 109.9(2) . . ?
C8 N4 C1 130.1(2) . . ?
N3 N4 C1 119.8(2) . . ?
C24 N5 P1 125.04(18) . . ?
C24 N5 Zn1 127.74(17) . . ?
P1 N5 Zn1 106.47(12) . . ?
C33 O1 C30 109.7(4) . . ?
N5 P1 C1 112.25(12) . . ?
N5 P1 C12 111.67(13) . . ?
C1 P1 C12 106.42(13) . . ?
N5 P1 C18 111.49(12) . . ?
C1 P1 C18 104.13(13) . . ?
C12 P1 C18 110.52(13) . . ?
N5 Zn1 N1 100.65(9) . . ?
N5 Zn1 N3 98.34(9) . . ?
N1 Zn1 N3 92.70(9) . . ?
N5 Zn1 Cl1 128.15(7) . . ?
N1 Zn1 Cl1 113.32(7) . . ?
N3 Zn1 Cl1 117.01(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 930567'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_10
#TrackingRef '18775_web_deposit_cif_file_9_ZehuaiMou_1363921633.mou1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H48 N5 O P Si Zn'
_chemical_formula_weight         703.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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                   9.9691(5)
_cell_length_b                   11.3621(6)
_cell_length_c                   17.9387(10)
_cell_angle_alpha                102.2200(10)
_cell_angle_beta                 98.4140(10)
_cell_angle_gamma                109.4780(10)
_cell_volume                     1819.61(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2426
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8843
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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            10037
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.05
_reflns_number_total             7034
_reflns_number_gt                5343
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0737P)²+0.5023P] 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         7034
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
C1 C 0.4879(4) 0.5591(3) 0.72841(19) 0.0295(7) Uani 1 1 d . . .
C2 C 0.5705(5) 0.3228(4) 0.6882(3) 0.0497(10) Uani 1 1 d . . .
H2A H 0.6544 0.3420 0.7294 0.075 Uiso 1 1 calc R . .
H2B H 0.5500 0.2405 0.6515 0.075 Uiso 1 1 calc R . .
H2C H 0.4875 0.3190 0.7103 0.075 Uiso 1 1 calc R . .
C3 C 0.6012(4) 0.4270(3) 0.6468(2) 0.0332(8) Uani 1 1 d . . .
C4 C 0.6666(4) 0.4428(4) 0.5860(2) 0.0387(9) Uani 1 1 d . . .
H4 H 0.7044 0.3868 0.5590 0.046 Uiso 1 1 calc R . .
C5 C 0.6661(4) 0.5583(3) 0.57199(19) 0.0315(8) Uani 1 1 d . . .
C6 C 0.7204(4) 0.6179(4) 0.5105(2) 0.0390(9) Uani 1 1 d . . .
H6A H 0.6587 0.6609 0.4931 0.059 Uiso 1 1 calc R . .
H6B H 0.7185 0.5512 0.4669 0.059 Uiso 1 1 calc R . .
H6C H 0.8189 0.6799 0.5318 0.059 Uiso 1 1 calc R . .
C7 C 0.1864(5) 0.3636(4) 0.7236(3) 0.0528(11) Uani 1 1 d . . .
H7A H 0.1778 0.2894 0.6830 0.079 Uiso 1 1 calc R . .
H7B H 0.0978 0.3455 0.7418 0.079 Uiso 1 1 calc R . .
H7C H 0.2672 0.3819 0.7664 0.079 Uiso 1 1 calc R . .
C8 C 0.2119(4) 0.4785(4) 0.6918(2) 0.0358(8) Uani 1 1 d . . .
C9 C 0.1172(4) 0.5226(4) 0.6540(2) 0.0400(9) Uani 1 1 d . . .
H9 H 0.0155 0.4853 0.6426 0.048 Uiso 1 1 calc R . .
C10 C 0.2004(4) 0.6331(4) 0.6357(2) 0.0368(9) Uani 1 1 d . . .
C11 C 0.1524(4) 0.7175(4) 0.5935(3) 0.0502(11) Uani 1 1 d . . .
H11A H 0.2368 0.7859 0.5895 0.075 Uiso 1 1 calc R . .
H11B H 0.0951 0.7547 0.6221 0.075 Uiso 1 1 calc R . .
H11C H 0.0944 0.6664 0.5419 0.075 Uiso 1 1 calc R . .
C12 C 0.7638(4) 0.6645(3) 0.83128(19) 0.0318(8) Uani 1 1 d . . .
C13 C 0.8799(4) 0.7171(4) 0.7992(2) 0.0447(10) Uani 1 1 d . . .
H13 H 0.8760 0.7745 0.7696 0.054 Uiso 1 1 calc R . .
C14 C 1.0034(5) 0.6845(5) 0.8110(3) 0.0598(12) Uani 1 1 d . . .
H14 H 1.0816 0.7205 0.7895 0.072 Uiso 1 1 calc R . .
C15 C 1.0090(5) 0.5992(4) 0.8543(3) 0.0548(12) Uani 1 1 d . . .
H15 H 1.0899 0.5758 0.8610 0.066 Uiso 1 1 calc R . .
C16 C 0.8961(5) 0.5490(4) 0.8875(2) 0.0510(11) Uani 1 1 d . . .
H16 H 0.9016 0.4935 0.9182 0.061 Uiso 1 1 calc R . .
C17 C 0.7726(4) 0.5803(4) 0.8755(2) 0.0451(10) Uani 1 1 d . . .
H17 H 0.6952 0.5441 0.8975 0.054 Uiso 1 1 calc R . .
C18 C 0.5019(4) 0.6974(4) 0.88170(19) 0.0324(8) Uani 1 1 d . . .
C19 C 0.4443(4) 0.5840(4) 0.9053(2) 0.0421(9) Uani 1 1 d . . .
H19 H 0.4582 0.5092 0.8817 0.051 Uiso 1 1 calc R . .
C20 C 0.3669(4) 0.5830(5) 0.9634(2) 0.0525(11) Uani 1 1 d . . .
H20 H 0.3313 0.5085 0.9798 0.063 Uiso 1 1 calc R . .
C21 C 0.3428(5) 0.6930(5) 0.9969(2) 0.0594(13) Uani 1 1 d . . .
H21 H 0.2928 0.6932 1.0368 0.071 Uiso 1 1 calc R . .
C22 C 0.3929(4) 0.8028(5) 0.9713(3) 0.0536(12) Uani 1 1 d . . .
H22 H 0.3730 0.8755 0.9927 0.064 Uiso 1 1 calc R . .
C23 C 0.4729(4) 0.8055(4) 0.9137(2) 0.0421(9) Uani 1 1 d . . .
H23 H 0.5065 0.8798 0.8969 0.050 Uiso 1 1 calc R . .
C24 C 0.7333(4) 0.9542(3) 0.82551(19) 0.0310(8) Uani 1 1 d . . .
C25 C 0.7519(4) 1.0608(4) 0.7963(2) 0.0377(9) Uani 1 1 d . . .
H25 H 0.6991 1.0486 0.7462 0.045 Uiso 1 1 calc R . .
C26 C 0.8471(5) 1.1852(4) 0.8396(2) 0.0467(10) Uani 1 1 d . . .
H26 H 0.8586 1.2544 0.8180 0.056 Uiso 1 1 calc R . .
C27 C 0.9250(4) 1.2066(4) 0.9150(2) 0.0463(10) Uani 1 1 d . . .
H27 H 0.9890 1.2898 0.9442 0.056 Uiso 1 1 calc R . .
C28 C 0.9060(4) 1.1030(4) 0.9460(2) 0.0453(10) Uani 1 1 d . . .
H28 H 0.9572 1.1169 0.9968 0.054 Uiso 1 1 calc R . .
C29 C 0.8117(4) 0.9777(4) 0.9029(2) 0.0357(8) Uani 1 1 d . . .
H29 H 0.8003 0.9092 0.9251 0.043 Uiso 1 1 calc R . .
C30 C 0.5708(4) 0.9010(4) 0.5890(2) 0.0364(8) Uani 1 1 d . . .
H30A H 0.5067 0.8515 0.5377 0.044 Uiso 1 1 calc R . .
H30B H 0.5348 0.9671 0.6108 0.044 Uiso 1 1 calc R . .
C31 C 0.7685(5) 0.9353(5) 0.4701(2) 0.0579(12) Uani 1 1 d . . .
H31A H 0.7458 0.8434 0.4539 0.087 Uiso 1 1 calc R . .
H31B H 0.8656 0.9809 0.4654 0.087 Uiso 1 1 calc R . .
H31C H 0.6996 0.9562 0.4374 0.087 Uiso 1 1 calc R . .
C32 C 0.8043(5) 1.1643(4) 0.5981(3) 0.0523(11) Uani 1 1 d . . .
H32A H 0.7261 1.1811 0.5701 0.078 Uiso 1 1 calc R . .
H32B H 0.8929 1.2044 0.5827 0.078 Uiso 1 1 calc R . .
H32C H 0.8179 1.1996 0.6535 0.078 Uiso 1 1 calc R . .
C33 C 0.9056(4) 0.9593(4) 0.6395(2) 0.0440(9) Uani 1 1 d . . .
H33A H 0.9173 1.0045 0.6932 0.066 Uiso 1 1 calc R . .
H33B H 0.9960 0.9922 0.6241 0.066 Uiso 1 1 calc R . .
H33C H 0.8790 0.8681 0.6343 0.066 Uiso 1 1 calc R . .
C34 C 0.6156(5) 0.7732(5) 0.1629(3) 0.0573(12) Uani 1 1 d . . .
H34A H 0.6374 0.7235 0.1975 0.069 Uiso 1 1 calc R . .
H34B H 0.5237 0.7197 0.1251 0.069 Uiso 1 1 calc R . .
C35 C 0.7255(7) 0.8118(7) 0.1257(4) 0.096(2) Uani 1 1 d . . .
H35A H 0.6890 0.7685 0.0699 0.116 Uiso 1 1 calc R . .
H35B H 0.8040 0.7857 0.1452 0.116 Uiso 1 1 calc R . .
C36 C 0.7836(8) 0.9524(7) 0.1375(5) 0.114(3) Uani 1 1 d . . .
H36A H 0.7525 0.9738 0.0901 0.137 Uiso 1 1 calc R . .
H36B H 0.8897 0.9877 0.1528 0.137 Uiso 1 1 calc R . .
C37 C 0.7224(10) 1.0036(8) 0.2009(5) 0.132(3) Uani 1 1 d . . .
H37A H 0.7966 1.0453 0.2498 0.159 Uiso 1 1 calc R . .
H37B H 0.6831 1.0660 0.1879 0.159 Uiso 1 1 calc R . .
N1 N 0.6038(3) 0.6144(3) 0.62304(15) 0.0285(6) Uani 1 1 d . . .
N2 N 0.5627(3) 0.5305(3) 0.66824(15) 0.0290(6) Uani 1 1 d . . .
N3 N 0.3428(3) 0.6581(3) 0.66130(16) 0.0299(6) Uani 1 1 d . . .
N4 N 0.3485(3) 0.5622(3) 0.69673(16) 0.0294(6) Uani 1 1 d . . .
N5 N 0.6377(3) 0.8300(3) 0.77727(16) 0.0299(6) Uani 1 1 d . . .
O1 O 0.6069(11) 0.8899(9) 0.2071(6) 0.233(4) Uani 1 1 d . . .
P1 P 0.59902(9) 0.69611(9) 0.80370(5) 0.0280(2) Uani 1 1 d . . .
Si1 Si 0.75750(11) 0.98510(10) 0.57498(6) 0.0354(2) Uani 1 1 d . . .
Zn1 Zn 0.55171(4) 0.78163(4) 0.65716(2) 0.02962(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.436(4) . ?
C1 N2 1.441(4) . ?
C1 P1 1.731(3) . ?
C2 C3 1.498(5) . ?
C3 N2 1.353(4) . ?
C3 C4 1.364(5) . ?
C4 C5 1.390(5) . ?
C5 N1 1.347(4) . ?
C5 C6 1.488(5) . ?
C7 C8 1.493(5) . ?
C8 N4 1.354(4) . ?
C8 C9 1.369(5) . ?
C9 C10 1.390(5) . ?
C10 N3 1.339(4) . ?
C10 C11 1.493(5) . ?
C12 C13 1.381(5) . ?
C12 C17 1.383(5) . ?
C12 P1 1.818(3) . ?
C13 C14 1.400(5) . ?
C14 C15 1.374(6) . ?
C15 C16 1.364(6) . ?
C16 C17 1.391(5) . ?
C18 C23 1.382(5) . ?
C18 C19 1.406(5) . ?
C18 P1 1.814(3) . ?
C19 C20 1.384(5) . ?
C20 C21 1.380(6) . ?
C21 C22 1.382(7) . ?
C22 C23 1.395(6) . ?
C24 C25 1.387(5) . ?
C24 N5 1.412(4) . ?
C24 C29 1.412(5) . ?
C25 C26 1.388(5) . ?
C26 C27 1.385(6) . ?
C27 C28 1.375(6) . ?
C28 C29 1.392(5) . ?
C30 Si1 1.869(4) . ?
C30 Zn1 1.992(3) . ?
C31 Si1 1.877(4) . ?
C32 Si1 1.868(4) . ?
C33 Si1 1.881(4) . ?
C34 C35 1.363(7) . ?
C34 O1 1.430(9) . ?
C35 C36 1.461(8) . ?
C36 C37 1.471(9) . ?
C37 O1 1.454(10) . ?
N1 N2 1.378(4) . ?
N1 Zn1 2.124(3) . ?
N3 N4 1.385(4) . ?
N3 Zn1 2.110(3) . ?
N5 P1 1.629(3) . ?
N5 Zn1 2.079(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 C1 N2 112.2(3) . . ?
N4 C1 P1 113.7(2) . . ?
N2 C1 P1 111.9(2) . . ?
N2 C3 C4 106.8(3) . . ?
N2 C3 C2 121.2(3) . . ?
C4 C3 C2 132.0(3) . . ?
C3 C4 C5 107.1(3) . . ?
N1 C5 C4 110.0(3) . . ?
N1 C5 C6 121.5(3) . . ?
C4 C5 C6 128.6(3) . . ?
N4 C8 C9 106.4(3) . . ?
N4 C8 C7 121.8(3) . . ?
C9 C8 C7 131.8(4) . . ?
C8 C9 C10 107.7(3) . . ?
N3 C10 C9 109.5(3) . . ?
N3 C10 C11 120.7(4) . . ?
C9 C10 C11 129.8(3) . . ?
C13 C12 C17 118.8(3) . . ?
C13 C12 P1 117.6(3) . . ?
C17 C12 P1 123.3(3) . . ?
C12 C13 C14 120.3(4) . . ?
C15 C14 C13 119.9(4) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C17 120.2(4) . . ?
C12 C17 C16 120.6(4) . . ?
C23 C18 C19 119.2(3) . . ?
C23 C18 P1 120.6(3) . . ?
C19 C18 P1 120.0(3) . . ?
C20 C19 C18 120.4(4) . . ?
C21 C20 C19 119.8(4) . . ?
C20 C21 C22 120.1(4) . . ?
C21 C22 C23 120.5(4) . . ?
C18 C23 C22 119.8(4) . . ?
C25 C24 N5 118.9(3) . . ?
C25 C24 C29 117.1(3) . . ?
N5 C24 C29 124.0(3) . . ?
C24 C25 C26 122.0(4) . . ?
C27 C26 C25 120.2(4) . . ?
C28 C27 C26 118.9(4) . . ?
C27 C28 C29 121.3(4) . . ?
C28 C29 C24 120.4(4) . . ?
Si1 C30 Zn1 117.41(18) . . ?
C35 C34 O1 106.0(5) . . ?
C34 C35 C36 112.2(6) . . ?
C35 C36 C37 104.6(6) . . ?
O1 C37 C36 104.5(7) . . ?
C5 N1 N2 105.1(3) . . ?
C5 N1 Zn1 142.5(2) . . ?
N2 N1 Zn1 112.35(19) . . ?
C3 N2 N1 111.1(3) . . ?
C3 N2 C1 129.0(3) . . ?
N1 N2 C1 120.0(3) . . ?
C10 N3 N4 105.8(3) . . ?
C10 N3 Zn1 141.2(3) . . ?
N4 N3 Zn1 112.69(19) . . ?
C8 N4 N3 110.7(3) . . ?
C8 N4 C1 129.6(3) . . ?
N3 N4 C1 119.7(3) . . ?
C24 N5 P1 125.0(2) . . ?
C24 N5 Zn1 126.0(2) . . ?
P1 N5 Zn1 108.26(14) . . ?
C34 O1 C37 110.6(6) . . ?
N5 P1 C1 113.26(15) . . ?
N5 P1 C18 112.27(16) . . ?
C1 P1 C18 105.45(17) . . ?
N5 P1 C12 110.62(16) . . ?
C1 P1 C12 103.70(16) . . ?
C18 P1 C12 111.13(16) . . ?
C32 Si1 C30 110.54(19) . . ?
C32 Si1 C31 104.6(2) . . ?
C30 Si1 C31 112.1(2) . . ?
C32 Si1 C33 107.0(2) . . ?
C30 Si1 C33 113.05(17) . . ?
C31 Si1 C33 109.1(2) . . ?
C30 Zn1 N5 127.66(14) . . ?
C30 Zn1 N3 120.27(13) . . ?
N5 Zn1 N3 94.38(11) . . ?
C30 Zn1 N1 119.00(14) . . ?
N5 Zn1 N1 98.05(10) . . ?
N3 Zn1 N1 88.46(11) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.076


_database_code_depnum_ccdc_archive 'CCDC 930569'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H47 N6 P Si2 Zn'
_chemical_formula_weight         704.31

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.0474(12)
_cell_length_b                   12.0098(7)
_cell_length_c                   17.5841(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.7680(10)
_cell_angle_gamma                90.00
_cell_volume                     3717.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4421
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8893
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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            22288
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         26.04
_reflns_number_total             7301
_reflns_number_gt                5763
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0535P)²+0.8604P] 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         7301
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.22342(14) 0.2738(2) 0.44299(14) 0.0227(6) Uani 1 1 d . . .
C2 C 0.30819(17) 0.1115(2) 0.36178(17) 0.0341(7) Uani 1 1 d . . .
H2A H 0.3493 0.0916 0.4043 0.051 Uiso 1 1 calc R . .
H2B H 0.3147 0.0752 0.3151 0.051 Uiso 1 1 calc R . .
H2C H 0.2609 0.0885 0.3733 0.051 Uiso 1 1 calc R . .
C3 C 0.30762(15) 0.2339(2) 0.35037(15) 0.0252(6) Uani 1 1 d . . .
C4 C 0.34662(16) 0.3000(2) 0.30860(16) 0.0313(6) Uani 1 1 d . . .
H4 H 0.3791 0.2761 0.2776 0.038 Uiso 1 1 calc R . .
C5 C 0.32768(16) 0.4104(2) 0.32196(16) 0.0302(6) Uani 1 1 d . . .
C6 C 0.3568(2) 0.5134(3) 0.2912(2) 0.0487(9) Uani 1 1 d . . .
H6A H 0.3315 0.5236 0.2376 0.073 Uiso 1 1 calc R . .
H6B H 0.4105 0.5064 0.2950 0.073 Uiso 1 1 calc R . .
H6C H 0.3471 0.5764 0.3211 0.073 Uiso 1 1 calc R . .
C7 C 0.08014(17) 0.1275(2) 0.39697(19) 0.0386(7) Uani 1 1 d . . .
H7A H 0.1308 0.1003 0.4005 0.058 Uiso 1 1 calc R . .
H7B H 0.0480 0.1024 0.3490 0.058 Uiso 1 1 calc R . .
H7C H 0.0611 0.0998 0.4402 0.058 Uiso 1 1 calc R . .
C8 C 0.08099(15) 0.2515(2) 0.39874(16) 0.0284(6) Uani 1 1 d . . .
C9 C 0.02268(16) 0.3264(2) 0.38122(18) 0.0358(7) Uani 1 1 d . . .
H9 H -0.0287 0.3101 0.3643 0.043 Uiso 1 1 calc R . .
C10 C 0.05507(16) 0.4322(2) 0.39360(17) 0.0335(7) Uani 1 1 d . . .
C11 C 0.01598(19) 0.5432(3) 0.3835(2) 0.0566(10) Uani 1 1 d . . .
H11A H -0.0085 0.5559 0.4259 0.085 Uiso 1 1 calc R . .
H11B H -0.0213 0.5440 0.3352 0.085 Uiso 1 1 calc R . .
H11C H 0.0527 0.6008 0.3828 0.085 Uiso 1 1 calc R . .
C12 C 0.36002(15) 0.2393(2) 0.55449(15) 0.0269(6) Uani 1 1 d . . .
C13 C 0.42119(16) 0.2850(3) 0.52933(17) 0.0362(7) Uani 1 1 d . . .
H13 H 0.4175 0.3562 0.5082 0.043 Uiso 1 1 calc R . .
C14 C 0.48766(18) 0.2247(3) 0.53567(19) 0.0468(8) Uani 1 1 d . . .
H14 H 0.5286 0.2556 0.5191 0.056 Uiso 1 1 calc R . .
C15 C 0.49298(19) 0.1187(3) 0.56657(19) 0.0496(9) Uani 1 1 d . . .
H15 H 0.5376 0.0781 0.5705 0.060 Uiso 1 1 calc R . .
C16 C 0.43321(19) 0.0728(3) 0.59144(19) 0.0455(8) Uani 1 1 d . . .
H16 H 0.4373 0.0012 0.6121 0.055 Uiso 1 1 calc R . .
C17 C 0.36669(17) 0.1325(2) 0.58606(17) 0.0367(7) Uani 1 1 d . . .
H17 H 0.3264 0.1013 0.6036 0.044 Uiso 1 1 calc R . .
C18 C 0.21259(15) 0.2701(2) 0.60089(15) 0.0265(6) Uani 1 1 d . . .
C19 C 0.19571(15) 0.3423(2) 0.65648(15) 0.0308(6) Uani 1 1 d . . .
H19 H 0.2144 0.4148 0.6601 0.037 Uiso 1 1 calc R . .
C20 C 0.15117(17) 0.3066(3) 0.70649(17) 0.0393(8) Uani 1 1 d . . .
H20 H 0.1407 0.3548 0.7442 0.047 Uiso 1 1 calc R . .
C21 C 0.12232(18) 0.2003(3) 0.70079(18) 0.0447(8) Uani 1 1 d . . .
H21 H 0.0928 0.1765 0.7349 0.054 Uiso 1 1 calc R . .
C22 C 0.13708(18) 0.1289(3) 0.64452(18) 0.0424(8) Uani 1 1 d . . .
H22 H 0.1168 0.0574 0.6402 0.051 Uiso 1 1 calc R . .
C23 C 0.18172(17) 0.1630(2) 0.59466(17) 0.0342(7) Uani 1 1 d . . .
H23 H 0.1913 0.1145 0.5567 0.041 Uiso 1 1 calc R . .
C24 C 0.34490(15) 0.5011(2) 0.59648(15) 0.0272(6) Uani 1 1 d . . .
C25 C 0.37311(17) 0.6045(3) 0.58015(17) 0.0384(7) Uani 1 1 d . . .
H25 H 0.3560 0.6360 0.5311 0.046 Uiso 1 1 calc R . .
C26 C 0.42587(19) 0.6607(3) 0.6356(2) 0.0495(9) Uani 1 1 d . . .
H26 H 0.4435 0.7298 0.6234 0.059 Uiso 1 1 calc R . .
C27 C 0.45300(18) 0.6163(3) 0.70877(18) 0.0464(9) Uani 1 1 d . . .
H27 H 0.4882 0.6550 0.7461 0.056 Uiso 1 1 calc R . .
C28 C 0.42689(17) 0.5133(3) 0.72544(17) 0.0415(8) Uani 1 1 d . . .
H28 H 0.4454 0.4816 0.7742 0.050 Uiso 1 1 calc R . .
C29 C 0.37355(16) 0.4564(3) 0.67067(16) 0.0332(7) Uani 1 1 d . . .
H29 H 0.3564 0.3873 0.6833 0.040 Uiso 1 1 calc R . .
C30 C 0.1682(2) 0.6312(2) 0.25834(17) 0.0427(8) Uani 1 1 d . . .
H30A H 0.1917 0.5606 0.2738 0.064 Uiso 1 1 calc R . .
H30B H 0.1814 0.6553 0.2110 0.064 Uiso 1 1 calc R . .
H30C H 0.1140 0.6238 0.2499 0.064 Uiso 1 1 calc R . .
C31 C 0.1381(2) 0.8594(3) 0.31057(19) 0.0490(9) Uani 1 1 d . . .
H31A H 0.0866 0.8377 0.3092 0.074 Uiso 1 1 calc R . .
H31B H 0.1417 0.8866 0.2602 0.074 Uiso 1 1 calc R . .
H31C H 0.1530 0.9171 0.3487 0.074 Uiso 1 1 calc R . .
C32 C 0.2986(2) 0.7920(3) 0.3333(2) 0.0517(9) Uani 1 1 d . . .
H32A H 0.3066 0.8618 0.3604 0.078 Uiso 1 1 calc R . .
H32B H 0.3015 0.8026 0.2799 0.078 Uiso 1 1 calc R . .
H32C H 0.3369 0.7399 0.3577 0.078 Uiso 1 1 calc R . .
C33 C 0.0866(2) 0.8228(3) 0.4833(2) 0.0547(10) Uani 1 1 d . . .
H33A H 0.0849 0.8773 0.4430 0.082 Uiso 1 1 calc R . .
H33B H 0.0798 0.8588 0.5300 0.082 Uiso 1 1 calc R . .
H33C H 0.0469 0.7692 0.4667 0.082 Uiso 1 1 calc R . .
C34 C 0.2528(2) 0.8626(3) 0.5397(2) 0.0570(10) Uani 1 1 d . . .
H34A H 0.3026 0.8305 0.5547 0.086 Uiso 1 1 calc R . .
H34B H 0.2402 0.8985 0.5839 0.086 Uiso 1 1 calc R . .
H34C H 0.2521 0.9162 0.4990 0.086 Uiso 1 1 calc R . .
C35 C 0.17888(18) 0.6537(3) 0.58629(17) 0.0393(7) Uani 1 1 d . . .
H35A H 0.1433 0.5948 0.5686 0.059 Uiso 1 1 calc R . .
H35B H 0.1635 0.6943 0.6272 0.059 Uiso 1 1 calc R . .
H35C H 0.2285 0.6226 0.6057 0.059 Uiso 1 1 calc R . .
N1 N 0.27893(12) 0.41335(17) 0.36908(12) 0.0248(5) Uani 1 1 d . . .
N2 N 0.26656(12) 0.30284(17) 0.38590(12) 0.0218(5) Uani 1 1 d . . .
N3 N 0.13018(12) 0.42378(18) 0.41723(13) 0.0258(5) Uani 1 1 d . . .
N4 N 0.14601(12) 0.31080(17) 0.42079(12) 0.0232(5) Uani 1 1 d . . .
N5 N 0.28851(12) 0.44890(18) 0.53952(12) 0.0246(5) Uani 1 1 d . . .
N6 N 0.20161(13) 0.67864(17) 0.42569(12) 0.0264(5) Uani 1 1 d . . .
P1 P 0.27099(4) 0.31580(6) 0.53543(4) 0.02324(16) Uani 1 1 d . . .
Si1 Si 0.20226(5) 0.73629(6) 0.33705(5) 0.03026(19) Uani 1 1 d . . .
Si2 Si 0.18164(5) 0.74993(7) 0.50321(5) 0.0347(2) Uani 1 1 d . . .
Zn1 Zn 0.227491(17) 0.52217(3) 0.439970(17) 0.02385(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.436(3) . ?
C1 N2 1.443(3) . ?
C1 P1 1.737(3) . ?
C2 C3 1.483(4) . ?
C3 N2 1.353(3) . ?
C3 C4 1.376(4) . ?
C4 C5 1.402(4) . ?
C5 N1 1.336(3) . ?
C5 C6 1.491(4) . ?
C7 C8 1.489(4) . ?
C8 N4 1.354(3) . ?
C8 C9 1.367(4) . ?
C9 C10 1.395(4) . ?
C10 N3 1.331(3) . ?
C10 C11 1.500(4) . ?
C12 C13 1.390(4) . ?
C12 C17 1.392(4) . ?
C12 P1 1.817(3) . ?
C13 C14 1.384(4) . ?
C14 C15 1.379(4) . ?
C15 C16 1.366(5) . ?
C16 C17 1.383(4) . ?
C18 C19 1.390(4) . ?
C18 C23 1.396(4) . ?
C18 P1 1.809(3) . ?
C19 C20 1.384(4) . ?
C20 C21 1.374(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.377(4) . ?
C24 C25 1.396(4) . ?
C24 C29 1.400(4) . ?
C24 N5 1.408(3) . ?
C25 C26 1.379(4) . ?
C26 C27 1.380(4) . ?
C27 C28 1.378(4) . ?
C28 C29 1.383(4) . ?
C30 Si1 1.874(3) . ?
C31 Si1 1.873(3) . ?
C32 Si1 1.878(3) . ?
C33 Si2 1.887(3) . ?
C34 Si2 1.878(3) . ?
C35 Si2 1.872(3) . ?
N1 N2 1.388(3) . ?
N1 Zn1 2.153(2) . ?
N3 N4 1.385(3) . ?
N3 Zn1 2.081(2) . ?
N5 P1 1.628(2) . ?
N5 Zn1 2.049(2) . ?
N6 Si1 1.708(2) . ?
N6 Si2 1.714(2) . ?
N6 Zn1 1.939(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 C1 N2 112.2(2) . . ?
N4 C1 P1 114.48(18) . . ?
N2 C1 P1 110.46(17) . . ?
N2 C3 C4 106.9(2) . . ?
N2 C3 C2 122.2(2) . . ?
C4 C3 C2 130.9(3) . . ?
C3 C4 C5 106.5(2) . . ?
N1 C5 C4 110.3(2) . . ?
N1 C5 C6 122.5(3) . . ?
C4 C5 C6 127.2(3) . . ?
N4 C8 C9 107.1(2) . . ?
N4 C8 C7 122.4(2) . . ?
C9 C8 C7 130.5(3) . . ?
C8 C9 C10 106.8(3) . . ?
N3 C10 C9 110.0(2) . . ?
N3 C10 C11 121.7(3) . . ?
C9 C10 C11 128.4(3) . . ?
C13 C12 C17 119.1(3) . . ?
C13 C12 P1 118.3(2) . . ?
C17 C12 P1 122.3(2) . . ?
C14 C13 C12 120.2(3) . . ?
C15 C14 C13 119.9(3) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 120.3(3) . . ?
C16 C17 C12 120.1(3) . . ?
C19 C18 C23 119.0(3) . . ?
C19 C18 P1 120.4(2) . . ?
C23 C18 P1 120.5(2) . . ?
C20 C19 C18 120.1(3) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C22 120.0(3) . . ?
C23 C22 C21 120.3(3) . . ?
C22 C23 C18 120.2(3) . . ?
C25 C24 C29 117.2(3) . . ?
C25 C24 N5 119.3(2) . . ?
C29 C24 N5 123.5(3) . . ?
C26 C25 C24 121.1(3) . . ?
C25 C26 C27 121.1(3) . . ?
C28 C27 C26 118.6(3) . . ?
C27 C28 C29 120.9(3) . . ?
C28 C29 C24 121.1(3) . . ?
C5 N1 N2 105.4(2) . . ?
C5 N1 Zn1 143.36(19) . . ?
N2 N1 Zn1 110.29(15) . . ?
C3 N2 N1 110.9(2) . . ?
C3 N2 C1 127.4(2) . . ?
N1 N2 C1 121.1(2) . . ?
C10 N3 N4 105.9(2) . . ?
C10 N3 Zn1 140.77(19) . . ?
N4 N3 Zn1 113.00(15) . . ?
C8 N4 N3 110.2(2) . . ?
C8 N4 C1 130.1(2) . . ?
N3 N4 C1 119.6(2) . . ?
C24 N5 P1 124.88(18) . . ?
C24 N5 Zn1 125.73(18) . . ?
P1 N5 Zn1 108.75(11) . . ?
Si1 N6 Si2 124.63(13) . . ?
Si1 N6 Zn1 117.45(12) . . ?
Si2 N6 Zn1 117.90(12) . . ?
N5 P1 C1 112.19(12) . . ?
N5 P1 C18 113.88(12) . . ?
C1 P1 C18 105.68(13) . . ?
N5 P1 C12 109.46(12) . . ?
C1 P1 C12 105.05(12) . . ?
C18 P1 C12 110.17(12) . . ?
N6 Si1 C31 114.73(13) . . ?
N6 Si1 C30 109.49(12) . . ?
C31 Si1 C30 105.34(15) . . ?
N6 Si1 C32 111.69(14) . . ?
C31 Si1 C32 103.69(16) . . ?
C30 Si1 C32 111.67(16) . . ?
N6 Si2 C35 111.03(12) . . ?
N6 Si2 C34 112.51(14) . . ?
C35 Si2 C34 108.21(16) . . ?
N6 Si2 C33 115.20(14) . . ?
C35 Si2 C33 104.56(15) . . ?
C34 Si2 C33 104.75(17) . . ?
N6 Zn1 N5 126.53(9) . . ?
N6 Zn1 N3 110.89(9) . . ?
N5 Zn1 N3 101.05(9) . . ?
N6 Zn1 N1 129.47(9) . . ?
N5 Zn1 N1 90.85(8) . . ?
N3 Zn1 N1 89.86(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 930568'
