#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:20:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178603 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/14/4071480.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4071480
loop_
_publ_author_name
'Clegg, William'
'García-Álvarez, Joaquín'
'García-Álvarez, Pablo'
'Graham, David V.'
'Harrington, Ross W.'
'Hevia, Eva'
'Kennedy, Alan R.'
'Mulvey, Robert E.'
'Russo, Luca'
_publ_section_title
;
 Synthesis, Structural Authentication, and Structurally Defined Metalation
 Reactions of Lithium and Sodium DA-Zincate Bases (DA = diisopropylamide)
 with Phenylacetylene†
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2654
_journal_paper_doi               10.1021/om8001813
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C58 H86 Li2 N6 Zn2'
_chemical_formula_sum            'C58 H86 Li2 N6 Zn2'
_chemical_formula_weight         1011.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.218(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9978(13)
_cell_length_b                   16.615(2)
_cell_length_c                   15.8875(17)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3023.3(6)
_computing_cell_refinement       EvalCCD
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5266
_refine_ls_number_restraints     566
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0205P)²+1.7184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                4354
_reflns_number_total             5266
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om8001813-file001.cif
_cod_data_source_block           rem376_compound5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4071480
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'
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
Zn Zn 0.772368(16) 0.103533(11) 0.406199(13) 0.02313(7) Uani 1 1 d . A .
Li Li 0.7877(3) 0.26148(19) 0.3735(2) 0.0380(7) Uani 1 1 d . . .
C3 C 0.89667(15) 0.18247(10) 0.49668(12) 0.0278(4) Uani 1 1 d U A .
C4 C 0.97856(15) 0.22413(10) 0.55062(12) 0.0271(4) Uani 1 1 d U . .
C5 C 1.07780(15) 0.27174(11) 0.61664(12) 0.0275(4) Uani 1 1 d U A .
C6 C 1.18430(17) 0.26865(13) 0.61497(15) 0.0412(5) Uani 1 1 d U . .
H6 H 1.1923 0.2349 0.5702 0.049 Uiso 1 1 calc R A .
C7 C 1.27873(18) 0.31475(15) 0.67861(16) 0.0482(5) Uani 1 1 d U A .
H7 H 1.3509 0.3120 0.6771 0.058 Uiso 1 1 calc R . .
C8 C 1.26816(17) 0.36437(13) 0.74379(14) 0.0425(5) Uani 1 1 d U . .
H8 H 1.3324 0.3963 0.7864 0.051 Uiso 1 1 calc R A .
C9 C 1.16396(18) 0.36742(13) 0.74679(14) 0.0400(5) Uani 1 1 d U A .
H9 H 1.1569 0.4010 0.7922 0.048 Uiso 1 1 calc R . .
C10 C 1.06917(16) 0.32165(11) 0.68381(13) 0.0325(4) Uani 1 1 d U . .
H10 H 0.9977 0.3243 0.6865 0.039 Uiso 1 1 calc R A .
C11 C 0.67772(16) 0.16139(12) 0.27620(13) 0.0335(4) Uani 1 1 d U A .
C12 C 0.60036(16) 0.16769(11) 0.19427(12) 0.0303(4) Uani 1 1 d U . .
C13 C 0.50429(15) 0.17246(11) 0.09781(12) 0.0284(4) Uani 1 1 d U A .
C14 C 0.45953(17) 0.24672(12) 0.05492(13) 0.0369(4) Uani 1 1 d U . .
H14 H 0.4938 0.2950 0.0885 0.044 Uiso 1 1 calc R A .
C15 C 0.36520(19) 0.25052(14) -0.03643(14) 0.0464(5) Uani 1 1 d U A .
H15 H 0.3350 0.3014 -0.0646 0.056 Uiso 1 1 calc R . .
C16 C 0.31512(19) 0.18100(15) -0.08646(14) 0.0516(6) Uani 1 1 d U . .
H16 H 0.2512 0.1838 -0.1492 0.062 Uiso 1 1 calc R A .
C17 C 0.3587(2) 0.10710(15) -0.04455(16) 0.0546(6) Uani 1 1 d U A .
H17 H 0.3240 0.0591 -0.0786 0.065 Uiso 1 1 calc R . .
C18 C 0.45259(18) 0.10246(13) 0.04673(14) 0.0422(5) Uani 1 1 d U . .
H18 H 0.4818 0.0513 0.0746 0.051 Uiso 1 1 calc R A .
C19 C 0.66067(15) 0.04292(11) 0.44024(12) 0.0287(4) Uani 1 1 d U . .
C20 C 0.56918(18) -0.00491(14) 0.35537(15) 0.0467(5) Uani 1 1 d U A .
H20A H 0.6066 -0.0512 0.3428 0.070 Uiso 1 1 calc R . .
H20B H 0.5343 0.0297 0.2987 0.070 Uiso 1 1 calc R . .
H20C H 0.5082 -0.0238 0.3703 0.070 Uiso 1 1 calc R . .
C21 C 0.71518(17) -0.01337(13) 0.52678(15) 0.0424(5) Uani 1 1 d U A .
H21A H 0.6544 -0.0326 0.5418 0.064 Uiso 1 1 calc R . .
H21B H 0.7749 0.0159 0.5818 0.064 Uiso 1 1 calc R . .
H21C H 0.7511 -0.0594 0.5121 0.064 Uiso 1 1 calc R . .
C22 C 0.59606(17) 0.11029(13) 0.46283(15) 0.0408(5) Uani 1 1 d U A .
H22A H 0.5383 0.0864 0.4786 0.061 Uiso 1 1 calc R . .
H22B H 0.5564 0.1454 0.4070 0.061 Uiso 1 1 calc R . .
H22C H 0.6523 0.1419 0.5173 0.061 Uiso 1 1 calc R . .
N23 N 0.89113(12) 0.02989(9) 0.37183(10) 0.0274(3) Uani 1 1 d U . .
C24 C 1.00608(14) 0.01657(11) 0.45791(11) 0.0276(4) Uani 1 1 d U . .
H24A H 1.0491 0.0682 0.4767 0.033 Uiso 1 1 calc R . .
H24B H 1.0525 -0.0216 0.4417 0.033 Uiso 1 1 calc R . .
C25 C 0.91344(18) 0.07315(14) 0.30065(14) 0.0433(5) Uani 1 1 d U A .
H25A H 0.9650 0.0408 0.2849 0.065 Uiso 1 1 calc R . .
H25B H 0.9507 0.1250 0.3272 0.065 Uiso 1 1 calc R . .
H25C H 0.8393 0.0824 0.2427 0.065 Uiso 1 1 calc R . .
C26 C 0.83331(18) -0.04742(12) 0.32979(14) 0.0414(5) Uani 1 1 d U A .
H26A H 0.7593 -0.0370 0.2722 0.062 Uiso 1 1 calc R . .
H26B H 0.8182 -0.0768 0.3763 0.062 Uiso 1 1 calc R . .
H26C H 0.8842 -0.0797 0.3131 0.062 Uiso 1 1 calc R . .
N27 N 0.86198(19) 0.34633(12) 0.32208(14) 0.0544(5) Uani 1 1 d U A .
C28 C 0.7621(4) 0.4080(2) 0.2900(3) 0.0578(12) Uani 0.578(5) 1 d PU A 1
H28A H 0.6906 0.3859 0.2359 0.069 Uiso 0.578(5) 1 calc PR A 1
H28B H 0.7838 0.4580 0.2683 0.069 Uiso 0.578(5) 1 calc PR A 1
C28A C 0.8507(6) 0.4212(4) 0.3721(6) 0.0706(18) Uani 0.422(5) 1 d PU A 2
H28C H 0.9028 0.4179 0.4418 0.085 Uiso 0.422(5) 1 calc PR A 2
H28D H 0.8706 0.4701 0.3472 0.085 Uiso 0.422(5) 1 calc PR A 2
C29 C 0.7378(7) 0.4273(4) 0.3767(5) 0.0548(14) Uani 0.578(5) 1 d PU A 1
H29A H 0.8102 0.4460 0.4325 0.066 Uiso 0.578(5) 1 calc PR A 1
H29B H 0.6781 0.4702 0.3587 0.066 Uiso 0.578(5) 1 calc PR A 1
C29A C 0.7238(10) 0.4227(8) 0.3498(7) 0.060(2) Uiso 0.422(5) 1 d PU A 2
H29C H 0.6732 0.4180 0.2800 0.073 Uiso 0.422(5) 1 calc PR A 2
H29D H 0.7064 0.4748 0.3707 0.073 Uiso 0.422(5) 1 calc PR A 2
N30 N 0.69670(16) 0.35422(11) 0.40001(13) 0.0456(4) Uani 1 1 d U A .
C31 C 0.9702(6) 0.3761(5) 0.3822(5) 0.0808(18) Uani 0.578(5) 1 d PU A 1
H31A H 0.9881 0.4209 0.3510 0.121 Uiso 0.578(5) 1 calc PR A 1
H31B H 1.0286 0.3336 0.3976 0.121 Uiso 0.578(5) 1 calc PR A 1
H31C H 0.9716 0.3953 0.4410 0.121 Uiso 0.578(5) 1 calc PR A 1
C31A C 1.0004(7) 0.3370(5) 0.3649(6) 0.0624(19) Uani 0.422(5) 1 d PU A 2
H31D H 1.0305 0.3817 0.3427 0.094 Uiso 0.422(5) 1 calc PR A 2
H31E H 1.0178 0.2859 0.3435 0.094 Uiso 0.422(5) 1 calc PR A 2
H31F H 1.0376 0.3377 0.4349 0.094 Uiso 0.422(5) 1 calc PR A 2
C32 C 0.8511(6) 0.3161(4) 0.2259(4) 0.0640(16) Uani 0.578(5) 1 d PU A 1
H32A H 0.8668 0.3606 0.1932 0.096 Uiso 0.578(5) 1 calc PR A 1
H32B H 0.7719 0.2956 0.1857 0.096 Uiso 0.578(5) 1 calc PR A 1
H32C H 0.9077 0.2728 0.2381 0.096 Uiso 0.578(5) 1 calc PR A 1
C32A C 0.8159(10) 0.3513(7) 0.2281(7) 0.096(3) Uani 0.422(5) 1 d PU A 2
H32D H 0.8489 0.3978 0.2113 0.144 Uiso 0.422(5) 1 calc PR A 2
H32E H 0.7311 0.3577 0.1999 0.144 Uiso 0.422(5) 1 calc PR A 2
H32F H 0.8335 0.3020 0.2034 0.144 Uiso 0.422(5) 1 calc PR A 2
C33 C 0.5696(2) 0.34297(17) 0.3448(2) 0.0669(7) Uani 1 1 d U . .
H33A H 0.5299 0.3906 0.3519 0.100 Uiso 1 1 calc R A .
H33B H 0.5467 0.2955 0.3686 0.100 Uiso 1 1 calc R . .
H33C H 0.5477 0.3353 0.2772 0.100 Uiso 1 1 calc R . .
C34 C 0.7267(3) 0.36123(19) 0.50165(19) 0.0786(9) Uani 1 1 d U . .
H34A H 0.7043 0.3117 0.5223 0.118 Uiso 1 1 calc R A .
H34B H 0.6848 0.4070 0.5100 0.118 Uiso 1 1 calc R . .
H34C H 0.8110 0.3697 0.5401 0.118 Uiso 1 1 calc R . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C3 Zn C11 107.55(7) . .
C3 Zn C19 123.65(7) . .
C3 Zn N23 96.63(6) . .
C11 Zn C19 109.37(7) . .
C11 Zn N23 99.43(6) . .
C19 Zn N23 117.13(7) . .
C3 Li C11 95.81(14) . .
C3 Li N27 121.66(17) . .
C3 Li N30 116.17(16) . .
C11 Li N27 119.39(17) . .
C11 Li N30 116.26(17) . .
N27 Li N30 89.52(14) . .
Zn C3 Li 78.32(10) . .
Zn C3 C4 173.64(15) . .
Li C3 C4 105.37(16) . .
C3 C4 C5 178.33(19) . .
C4 C5 C6 121.03(17) . .
C4 C5 C10 120.67(16) . .
C6 C5 C10 118.30(16) . .
C5 C6 H6 119.8 . .
C5 C6 C7 120.42(19) . .
H6 C6 C7 119.8 . .
C6 C7 H7 119.8 . .
C6 C7 C8 120.44(19) . .
H7 C7 C8 119.8 . .
C7 C8 H8 120.1 . .
C7 C8 C9 119.72(18) . .
H8 C8 C9 120.1 . .
C8 C9 H9 119.8 . .
C8 C9 C10 120.40(19) . .
H9 C9 C10 119.8 . .
C5 C10 C9 120.70(18) . .
C5 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
Zn C11 Li 76.97(10) . .
Zn C11 C12 155.08(17) . .
Li C11 C12 127.17(17) . .
C11 C12 C13 177.0(2) . .
C12 C13 C14 121.04(17) . .
C12 C13 C18 120.41(17) . .
C14 C13 C18 118.53(16) . .
C13 C14 H14 119.7 . .
C13 C14 C15 120.54(19) . .
H14 C14 C15 119.7 . .
C14 C15 H15 119.8 . .
C14 C15 C16 120.5(2) . .
H15 C15 C16 119.8 . .
C15 C16 H16 120.3 . .
C15 C16 C17 119.45(19) . .
H16 C16 C17 120.3 . .
C16 C17 H17 119.7 . .
C16 C17 C18 120.7(2) . .
H17 C17 C18 119.7 . .
C13 C18 C17 120.35(19) . .
C13 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
Zn C19 C20 112.12(13) . .
Zn C19 C21 117.04(12) . .
Zn C19 C22 103.76(12) . .
C20 C19 C21 108.09(16) . .
C20 C19 C22 107.47(16) . .
C21 C19 C22 107.83(16) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Zn N23 C24 111.50(10) . .
Zn N23 C25 109.21(11) . .
Zn N23 C26 108.93(11) . .
C24 N23 C25 107.45(14) . .
C24 N23 C26 111.13(14) . .
C25 N23 C26 108.55(15) . .
N23 C24 C24 112.63(17) . 3_756
N23 C24 H24A 109.1 . .
N23 C24 H24B 109.1 . .
C24 C24 H24A 109.1 3_756 .
C24 C24 H24B 109.1 3_756 .
H24A C24 H24B 107.8 . .
N23 C25 H25A 109.5 . .
N23 C25 H25B 109.5 . .
N23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N23 C26 H26A 109.5 . .
N23 C26 H26B 109.5 . .
N23 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Li N27 C28 96.0(2) . .
Li N27 C28A 99.9(3) . .
Li N27 C31 119.1(3) . .
Li N27 C31A 113.8(3) . .
Li N27 C32 108.9(3) . .
Li N27 C32A 116.0(5) . .
C28 N27 C31 114.8(4) . .
C28 N27 C32 102.7(3) . .
C28A N27 C31A 102.9(4) . .
C28A N27 C32A 115.8(6) . .
C31 N27 C32 113.0(4) . .
C31A N27 C32A 107.7(6) . .
N27 C28 H28A 109.8 . .
N27 C28 H28B 109.8 . .
N27 C28 C29 109.3(4) . .
H28A C28 H28B 108.3 . .
H28A C28 C29 109.8 . .
H28B C28 C29 109.8 . .
N27 C28A H28C 110.8 . .
N27 C28A H28D 110.8 . .
N27 C28A C29A 104.7(6) . .
H28C C28A H28D 108.9 . .
H28C C28A C29A 110.8 . .
H28D C28A C29A 110.8 . .
C28 C29 H29A 110.2 . .
C28 C29 H29B 110.2 . .
C28 C29 N30 107.5(4) . .
H29A C29 H29B 108.5 . .
H29A C29 N30 110.2 . .
H29B C29 N30 110.2 . .
C28A C29A H29C 109.4 . .
C28A C29A H29D 109.4 . .
C28A C29A N30 111.2(8) . .
H29C C29A H29D 108.0 . .
H29C C29A N30 109.4 . .
H29D C29A N30 109.4 . .
Li N30 C29 104.7(3) . .
Li N30 C29A 98.7(5) . .
Li N30 C33 111.52(18) . .
Li N30 C34 113.22(17) . .
C29 N30 C33 113.7(4) . .
C29 N30 C34 106.0(3) . .
C29A N30 C33 104.8(5) . .
C29A N30 C34 120.4(5) . .
C33 N30 C34 107.7(2) . .
N27 C31 H31A 109.5 . .
N27 C31 H31B 109.5 . .
N27 C31 H31C 109.5 . .
N27 C31A H31D 109.5 . .
N27 C31A H31E 109.5 . .
N27 C31A H31F 109.5 . .
H31D C31A H31E 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
N27 C32 H32A 109.5 . .
N27 C32 H32B 109.5 . .
N27 C32 H32C 109.5 . .
N27 C32A H32D 109.5 . .
N27 C32A H32E 109.5 . .
N27 C32A H32F 109.5 . .
H32D C32A H32E 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
N30 C33 H33A 109.5 . .
N30 C33 H33B 109.5 . .
N30 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N30 C34 H34A 109.5 . .
N30 C34 H34B 109.5 . .
N30 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn C3 2.0495(18) .
Zn C11 2.0738(18) .
Zn C19 2.0389(18) .
Zn N23 2.2305(15) .
Li C3 2.222(4) .
Li C11 2.260(4) .
Li N27 2.081(4) .
Li C28 2.716(5) .
Li N30 2.103(4) .
C3 C4 1.218(2) .
C4 C5 1.453(2) .
C5 C6 1.398(3) .
C5 C10 1.397(3) .
C6 H6 0.950 .
C6 C7 1.394(3) .
C7 H7 0.950 .
C7 C8 1.380(3) .
C8 H8 0.950 .
C8 C9 1.378(3) .
C9 H9 0.950 .
C9 C10 1.390(3) .
C10 H10 0.950 .
C11 C12 1.216(2) .
C12 C13 1.451(2) .
C13 C14 1.397(3) .
C13 C18 1.395(3) .
C14 H14 0.950 .
C14 C15 1.390(3) .
C15 H15 0.950 .
C15 C16 1.379(3) .
C16 H16 0.950 .
C16 C17 1.384(3) .
C17 H17 0.950 .
C17 C18 1.387(3) .
C18 H18 0.950 .
C19 C20 1.532(3) .
C19 C21 1.532(3) .
C19 C22 1.540(3) .
C20 H20A 0.980 .
C20 H20B 0.980 .
C20 H20C 0.980 .
C21 H21A 0.980 .
C21 H21B 0.980 .
C21 H21C 0.980 .
C22 H22A 0.980 .
C22 H22B 0.980 .
C22 H22C 0.980 .
N23 C24 1.490(2) .
N23 C25 1.480(2) .
N23 C26 1.479(2) .
C24 C24 1.522(3) 3_756
C24 H24A 0.990 .
C24 H24B 0.990 .
C25 H25A 0.980 .
C25 H25B 0.980 .
C25 H25C 0.980 .
C26 H26A 0.980 .
C26 H26B 0.980 .
C26 H26C 0.980 .
N27 C28 1.540(4) .
N27 C28A 1.520(7) .
N27 C31 1.366(6) .
N27 C31A 1.602(8) .
N27 C32 1.549(6) .
N27 C32A 1.323(9) .
C28 H28A 0.990 .
C28 H28B 0.990 .
C28 C29 1.586(8) .
C28A H28C 0.990 .
C28A H28D 0.990 .
C28A C29A 1.515(14) .
C29 H29A 0.990 .
C29 H29B 0.990 .
C29 N30 1.444(7) .
C29A H29C 0.990 .
C29A H29D 0.990 .
C29A N30 1.523(12) .
N30 C33 1.470(3) .
N30 C34 1.476(3) .
C31 H31A 0.980 .
C31 H31B 0.980 .
C31 H31C 0.980 .
C31A H31D 0.980 .
C31A H31E 0.980 .
C31A H31F 0.980 .
C32 H32A 0.980 .
C32 H32B 0.980 .
C32 H32C 0.980 .
C32A H32D 0.980 .
C32A H32E 0.980 .
C32A H32F 0.980 .
C33 H33A 0.980 .
C33 H33B 0.980 .
C33 H33C 0.980 .
C34 H34A 0.980 .
C34 H34B 0.980 .
C34 H34C 0.980 .
