#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:20:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180008 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/02/7030203.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_7030203
loop_
_publ_author_name
'Yang, Nan'
'Xin, Lan'
'Gao, Wei'
'Zhang, Jingshun'
'Luo, Xuyang'
'Liu, Xiaoming'
'Mu, Ying'
_publ_section_title
;
 Al and Zn complexes bearing N,N,N-tridentate quinolinyl anilido-imine
 ligands: synthesis, characterization and catalysis in L-lactide
 polymerization.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11454
_journal_page_last               11463
_journal_paper_doi               10.1039/c2dt30594a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C115 H119 N12 Zn2'
_chemical_formula_weight         1799.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.71(3)
_cell_angle_beta                 94.18(3)
_cell_angle_gamma                108.97(3)
_cell_formula_units_Z            1
_cell_length_a                   11.438(2)
_cell_length_b                   13.475(3)
_cell_length_c                   17.838(4)
_cell_measurement_reflns_used    13228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.03
_cell_volume                     2517.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.1271
_diffrn_reflns_av_sigmaI/netI    0.1919
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24531
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.8833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             953
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         11255
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.2669
_refine_ls_R_factor_gt           0.1131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1148P)²+2.0052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2985
_reflns_number_gt                4250
_reflns_number_total             11255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30594a.txt
_cod_data_source_block           complex_4c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2517.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.57052(7) 0.57644(7) 0.70617(5) 0.0605(3) Uani 1 1 d .
N2 N 0.6984(6) 0.6988(5) 0.6670(4) 0.0721(17) Uani 1 1 d .
N1 N 0.4989(5) 0.6939(5) 0.7302(3) 0.0654(16) Uani 1 1 d .
N3 N 0.5575(5) 0.5743(4) 0.8245(3) 0.0620(15) Uani 1 1 d .
N5 N 0.6836(5) 0.4747(5) 0.6923(3) 0.0597(15) Uani 1 1 d .
N4 N 0.4534(5) 0.4494(4) 0.6300(3) 0.0546(14) Uani 1 1 d .
N6 N 0.1376(6) 0.1990(5) 0.6501(4) 0.0677(16) Uani 1 1 d .
C15 C 0.7985(8) 0.6955(8) 0.6343(5) 0.089(3) Uani 1 1 d .
H15 H 0.8146 0.6311 0.6240 0.106 Uiso 1 1 calc R
C14 C 0.8795(9) 0.7854(11) 0.6149(6) 0.109(3) Uani 1 1 d .
H14 H 0.9496 0.7814 0.5928 0.131 Uiso 1 1 calc R
C13 C 0.8553(10) 0.8782(9) 0.6285(6) 0.102(3) Uani 1 1 d .
H13 H 0.9092 0.9384 0.6155 0.123 Uiso 1 1 calc R
C11 C 0.7507(9) 0.8859(7) 0.6618(5) 0.083(2) Uani 1 1 d .
C12 C 0.6740(7) 0.7917(6) 0.6789(4) 0.0646(19) Uani 1 1 d .
C10 C 0.7184(11) 0.9785(8) 0.6771(6) 0.106(3) Uani 1 1 d .
H10 H 0.7659 1.0398 0.6623 0.127 Uiso 1 1 calc R
C9 C 0.6212(12) 0.9802(8) 0.7124(6) 0.106(3) Uani 1 1 d .
H9 H 0.6060 1.0448 0.7263 0.128 Uiso 1 1 calc R
C8 C 0.5402(9) 0.8863(7) 0.7294(5) 0.087(2) Uani 1 1 d .
H8 H 0.4699 0.8889 0.7516 0.105 Uiso 1 1 calc R
C7 C 0.5641(7) 0.7891(6) 0.7133(4) 0.071(2) Uani 1 1 d .
C1 C 0.3878(7) 0.6758(6) 0.7597(5) 0.071(2) Uani 1 1 d .
C2 C 0.2896(8) 0.7085(7) 0.7339(5) 0.092(3) Uani 1 1 d .
H2 H 0.3005 0.7478 0.6961 0.110 Uiso 1 1 calc R
C3 C 0.1806(8) 0.6841(8) 0.7624(7) 0.101(3) Uani 1 1 d .
H3 H 0.1162 0.7028 0.7414 0.121 Uiso 1 1 calc R
C4 C 0.1627(8) 0.6324(9) 0.8217(7) 0.105(3) Uani 1 1 d .
H4 H 0.0884 0.6189 0.8425 0.126 Uiso 1 1 calc R
C5 C 0.2566(8) 0.6010(7) 0.8497(5) 0.089(3) Uani 1 1 d .
H5 H 0.2456 0.5666 0.8903 0.107 Uiso 1 1 calc R
C6 C 0.3684(7) 0.6195(6) 0.8187(5) 0.068(2) Uani 1 1 d .
C16 C 0.4641(7) 0.5863(6) 0.8540(4) 0.0670(19) Uani 1 1 d .
H16 H 0.4558 0.5725 0.9027 0.080 Uiso 1 1 calc R
C17 C 0.6491(6) 0.5527(6) 0.8721(4) 0.0619(18) Uani 1 1 d .
C18 C 0.7596(7) 0.6383(7) 0.9031(4) 0.071(2) Uani 1 1 d .
C19 C 0.8504(8) 0.6213(8) 0.9466(5) 0.090(3) Uani 1 1 d .
H19 H 0.9236 0.6784 0.9696 0.108 Uiso 1 1 calc R
C20 C 0.8340(9) 0.5196(10) 0.9567(5) 0.106(3) Uani 1 1 d .
H20 H 0.8973 0.5082 0.9858 0.127 Uiso 1 1 calc R
C21 C 0.7246(8) 0.4335(8) 0.9243(5) 0.092(3) Uani 1 1 d .
H21 H 0.7149 0.3651 0.9316 0.110 Uiso 1 1 calc R
C22 C 0.6306(7) 0.4494(7) 0.8814(4) 0.069(2) Uani 1 1 d .
C23 C 0.7812(8) 0.7486(7) 0.8895(6) 0.091(3) Uani 1 1 d .
H23 H 0.7150 0.7409 0.8483 0.109 Uiso 1 1 calc R
C24 C 0.9016(14) 0.7966(10) 0.8629(8) 0.174(4) Uani 1 1 d .
H24A H 0.9670 0.8279 0.9066 0.261 Uiso 1 1 calc R
H24B H 0.8967 0.8517 0.8374 0.261 Uiso 1 1 calc R
H24C H 0.9194 0.7414 0.8274 0.261 Uiso 1 1 calc R
C25 C 0.7681(14) 0.8233(10) 0.9588(8) 0.174(4) Uani 1 1 d .
H25A H 0.7839 0.8935 0.9489 0.261 Uiso 1 1 calc R
H25B H 0.8271 0.8284 1.0018 0.261 Uiso 1 1 calc R
H25C H 0.6848 0.7965 0.9708 0.261 Uiso 1 1 calc R
C26 C 0.5122(8) 0.3557(7) 0.8458(5) 0.083(2) Uani 1 1 d .
H26 H 0.4642 0.3794 0.8098 0.099 Uiso 1 1 calc R
C28 C 0.4315(9) 0.3217(9) 0.9068(6) 0.121(4) Uani 1 1 d .
H28A H 0.4783 0.3026 0.9449 0.182 Uiso 1 1 calc R
H28B H 0.3582 0.2605 0.8826 0.182 Uiso 1 1 calc R
H28C H 0.4070 0.3805 0.9315 0.182 Uiso 1 1 calc R
C27 C 0.5412(10) 0.2604(7) 0.7996(6) 0.112(3) Uani 1 1 d .
H27A H 0.5941 0.2840 0.7626 0.168 Uiso 1 1 calc R
H27B H 0.4647 0.2048 0.7729 0.168 Uiso 1 1 calc R
H27C H 0.5830 0.2323 0.8342 0.168 Uiso 1 1 calc R
C43 C 0.7947(7) 0.4852(7) 0.7260(4) 0.074(2) Uani 1 1 d .
H43 H 0.8336 0.5439 0.7679 0.089 Uiso 1 1 calc R
C42 C 0.8573(7) 0.4142(8) 0.7028(5) 0.086(3) Uani 1 1 d .
H42 H 0.9362 0.4255 0.7282 0.104 Uiso 1 1 calc R
C41 C 0.8016(7) 0.3291(8) 0.6430(6) 0.088(3) Uani 1 1 d .
H41 H 0.8419 0.2803 0.6274 0.106 Uiso 1 1 calc R
C39 C 0.6823(7) 0.3116(7) 0.6029(5) 0.071(2) Uani 1 1 d .
C40 C 0.6256(6) 0.3880(6) 0.6321(4) 0.0571(17) Uani 1 1 d .
C38 C 0.6221(8) 0.2286(7) 0.5373(5) 0.084(2) Uani 1 1 d .
H38 H 0.6596 0.1793 0.5172 0.101 Uiso 1 1 calc R
C37 C 0.5090(7) 0.2204(7) 0.5031(5) 0.077(2) Uani 1 1 d .
H37 H 0.4706 0.1662 0.4585 0.093 Uiso 1 1 calc R
C36 C 0.4492(7) 0.2894(6) 0.5321(4) 0.069(2) Uani 1 1 d .
H36 H 0.3699 0.2785 0.5077 0.083 Uiso 1 1 calc R
C35 C 0.5024(6) 0.3757(6) 0.5971(4) 0.0518(16) Uani 1 1 d .
C29 C 0.3326(6) 0.4393(6) 0.5988(4) 0.0550(17) Uani 1 1 d .
C34 C 0.2260(6) 0.3594(6) 0.6067(4) 0.0584(18) Uani 1 1 d .
C33 C 0.1100(7) 0.3581(7) 0.5772(5) 0.086(3) Uani 1 1 d .
H33 H 0.0382 0.3037 0.5822 0.103 Uiso 1 1 calc R
C32 C 0.0996(8) 0.4353(8) 0.5409(6) 0.103(3) Uani 1 1 d .
H32 H 0.0210 0.4327 0.5208 0.124 Uiso 1 1 calc R
C31 C 0.2045(8) 0.5171(8) 0.5339(5) 0.094(3) Uani 1 1 d .
H31 H 0.1971 0.5710 0.5105 0.113 Uiso 1 1 calc R
C30 C 0.3198(7) 0.5184(6) 0.5615(4) 0.071(2) Uani 1 1 d .
H30 H 0.3909 0.5726 0.5555 0.085 Uiso 1 1 calc R
C44 C 0.2324(7) 0.2789(6) 0.6483(4) 0.0632(19) Uani 1 1 d .
H44 H 0.3091 0.2864 0.6746 0.076 Uiso 1 1 calc R
C45 C 0.1498(7) 0.1280(6) 0.6969(5) 0.070(2) Uani 1 1 d .
C50 C 0.0941(8) 0.1323(7) 0.7637(5) 0.082(2) Uani 1 1 d .
C49 C 0.1019(10) 0.0621(9) 0.8091(6) 0.108(3) Uani 1 1 d .
H49 H 0.0652 0.0628 0.8539 0.130 Uiso 1 1 calc R
C48 C 0.1632(12) -0.0077(10) 0.7882(8) 0.128(4) Uani 1 1 d .
H48 H 0.1726 -0.0504 0.8215 0.153 Uiso 1 1 calc R
C47 C 0.2132(10) -0.0184(8) 0.7185(8) 0.116(4) Uani 1 1 d .
H47 H 0.2482 -0.0714 0.7034 0.139 Uiso 1 1 calc R
C46 C 0.2082(8) 0.0535(7) 0.6729(6) 0.085(2) Uani 1 1 d .
C54 C 0.0278(8) 0.2119(8) 0.7856(5) 0.093(3) Uani 1 1 d .
H54 H -0.0143 0.2176 0.7376 0.111 Uiso 1 1 calc R
C56 C 0.1192(9) 0.3222(8) 0.8246(6) 0.116(3) Uani 1 1 d .
H56A H 0.1619 0.3192 0.8721 0.175 Uiso 1 1 calc R
H56B H 0.0753 0.3720 0.8357 0.175 Uiso 1 1 calc R
H56C H 0.1790 0.3459 0.7911 0.175 Uiso 1 1 calc R
C55 C -0.0712(10) 0.1773(10) 0.8367(6) 0.144(5) Uani 1 1 d .
H55A H -0.1246 0.1039 0.8144 0.217 Uiso 1 1 calc R
H55B H -0.1202 0.2235 0.8406 0.217 Uiso 1 1 calc R
H55C H -0.0314 0.1827 0.8874 0.217 Uiso 1 1 calc R
C51 C 0.2564(9) 0.0406(7) 0.5952(7) 0.098(3) Uani 1 1 d .
H51 H 0.2732 0.1091 0.5798 0.117 Uiso 1 1 calc R
C52 C 0.1592(10) -0.0465(11) 0.5330(6) 0.134(4) Uani 1 1 d .
H52A H 0.1904 -0.0503 0.4844 0.202 Uiso 1 1 calc R
H52B H 0.0841 -0.0295 0.5288 0.202 Uiso 1 1 calc R
H52C H 0.1414 -0.1149 0.5464 0.202 Uiso 1 1 calc R
C53 C 0.3768(9) 0.0161(9) 0.5985(7) 0.135(4) Uani 1 1 d .
H53A H 0.3639 -0.0494 0.6154 0.203 Uiso 1 1 calc R
H53B H 0.4414 0.0747 0.6341 0.203 Uiso 1 1 calc R
H53C H 0.4013 0.0074 0.5479 0.203 Uiso 1 1 calc R
C58 C 0.629(2) 0.106(3) -0.027(2) 0.30(2) Uani 0.50 1 d PDU
H58A H 0.6155 0.0616 -0.0795 0.357 Uiso 0.50 1 calc PR
H58B H 0.6075 0.1690 -0.0287 0.357 Uiso 0.50 1 calc PR
C59 C 0.763(3) 0.138(2) 0.0089(15) 0.27(2) Uani 0.50 1 d PDU
H59A H 0.7661 0.1352 0.0624 0.403 Uiso 0.50 1 calc PR
H59B H 0.8085 0.2097 0.0052 0.403 Uiso 0.50 1 calc PR
H59C H 0.7996 0.0886 -0.0177 0.403 Uiso 0.50 1 calc PR
C57 C 0.553(3) 0.042(3) 0.0239(12) 0.31(2) Uani 0.50 1 d PDU
H57A H 0.6035 0.0101 0.0508 0.370 Uiso 0.50 1 calc PR
H57B H 0.5269 0.0888 0.0622 0.370 Uiso 0.50 1 calc PR
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'
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
N4 Zn1 N1 111.1(2) .
N4 Zn1 N2 119.2(2) .
N1 Zn1 N2 79.1(3) .
N4 Zn1 N3 115.4(2) .
N1 Zn1 N3 83.2(2) .
N2 Zn1 N3 125.4(2) .
N4 Zn1 N5 80.3(2) .
N1 Zn1 N5 168.2(2) .
N2 Zn1 N5 93.3(2) .
N3 Zn1 N5 94.3(2) .
C15 N2 C12 118.2(7) .
C15 N2 Zn1 128.2(6) .
C12 N2 Zn1 113.6(5) .
C7 N1 C1 123.5(6) .
C7 N1 Zn1 116.0(5) .
C1 N1 Zn1 120.5(5) .
C16 N3 C17 117.6(6) .
C16 N3 Zn1 120.4(5) .
C17 N3 Zn1 121.8(4) .
C43 N5 C40 118.1(6) .
C43 N5 Zn1 133.2(5) .
C40 N5 Zn1 108.6(4) .
C35 N4 C29 118.3(5) .
C35 N4 Zn1 115.6(4) .
C29 N4 Zn1 125.1(4) .
C44 N6 C45 119.0(6) .
N2 C15 C14 122.0(9) .
N2 C15 H15 119.0 .
C14 C15 H15 119.0 .
C13 C14 C15 119.1(10) .
C13 C14 H14 120.4 .
C15 C14 H14 120.4 .
C14 C13 C11 121.3(10) .
C14 C13 H13 119.3 .
C11 C13 H13 119.3 .
C10 C11 C12 119.4(10) .
C10 C11 C13 124.9(10) .
C12 C11 C13 115.7(9) .
N2 C12 C11 123.6(8) .
N2 C12 C7 115.2(7) .
C11 C12 C7 121.1(8) .
C9 C10 C11 120.8(10) .
C9 C10 H10 119.6 .
C11 C10 H10 119.6 .
C10 C9 C8 121.3(10) .
C10 C9 H9 119.3 .
C8 C9 H9 119.3 .
C7 C8 C9 121.0(9) .
C7 C8 H8 119.5 .
C9 C8 H8 119.5 .
N1 C7 C8 127.8(8) .
N1 C7 C12 116.1(7) .
C8 C7 C12 116.1(8) .
N1 C1 C6 118.6(6) .
N1 C1 C2 124.4(8) .
C6 C1 C2 117.0(8) .
C3 C2 C1 121.8(9) .
C3 C2 H2 119.1 .
C1 C2 H2 119.1 .
C2 C3 C4 121.4(8) .
C2 C3 H3 119.3 .
C4 C3 H3 119.3 .
C3 C4 C5 118.7(9) .
C3 C4 H4 120.7 .
C5 C4 H4 120.7 .
C4 C5 C6 121.5(9) .
C4 C5 H5 119.2 .
C6 C5 H5 119.2 .
C5 C6 C1 119.4(7) .
C5 C6 C16 117.5(8) .
C1 C6 C16 122.9(7) .
N3 C16 C6 126.1(7) .
N3 C16 H16 116.9 .
C6 C16 H16 116.9 .
C22 C17 C18 122.1(7) .
C22 C17 N3 121.0(6) .
C18 C17 N3 116.6(7) .
C19 C18 C17 118.9(8) .
C19 C18 C23 119.4(8) .
C17 C18 C23 121.7(7) .
C18 C19 C20 120.0(8) .
C18 C19 H19 120.0 .
C20 C19 H19 120.0 .
C19 C20 C21 121.0(8) .
C19 C20 H20 119.5 .
C21 C20 H20 119.5 .
C22 C21 C20 120.0(8) .
C22 C21 H21 120.0 .
C20 C21 H21 120.0 .
C21 C22 C17 117.9(7) .
C21 C22 C26 119.9(7) .
C17 C22 C26 122.2(6) .
C25 C23 C24 110.3(10) .
C25 C23 C18 111.2(8) .
C24 C23 C18 114.2(8) .
C25 C23 H23 106.9 .
C24 C23 H23 106.9 .
C18 C23 H23 106.9 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C23 C25 H25A 109.5 .
C23 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C23 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C22 C26 C28 111.5(7) .
C22 C26 C27 111.0(7) .
C28 C26 C27 110.8(8) .
C22 C26 H26 107.8 .
C28 C26 H26 107.8 .
C27 C26 H26 107.8 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
N5 C43 C42 124.0(7) .
N5 C43 H43 118.0 .
C42 C43 H43 118.0 .
C41 C42 C43 118.4(7) .
C41 C42 H42 120.8 .
C43 C42 H42 120.8 .
C42 C41 C39 121.5(7) .
C42 C41 H41 119.3 .
C39 C41 H41 119.3 .
C38 C39 C41 124.6(7) .
C38 C39 C40 119.8(7) .
C41 C39 C40 115.6(8) .
N5 C40 C39 122.4(6) .
N5 C40 C35 117.5(6) .
C39 C40 C35 120.1(7) .
C37 C38 C39 119.5(7) .
C37 C38 H38 120.2 .
C39 C38 H38 120.2 .
C38 C37 C36 122.0(8) .
C38 C37 H37 119.0 .
C36 C37 H37 119.0 .
C37 C36 C35 122.7(7) .
C37 C36 H36 118.7 .
C35 C36 H36 118.7 .
N4 C35 C36 127.9(6) .
N4 C35 C40 116.4(6) .
C36 C35 C40 115.8(6) .
C34 C29 N4 123.2(6) .
C34 C29 C30 118.5(6) .
N4 C29 C30 118.1(6) .
C29 C34 C33 119.6(6) .
C29 C34 C44 121.3(6) .
C33 C34 C44 119.0(7) .
C32 C33 C34 120.9(8) .
C32 C33 H33 119.5 .
C34 C33 H33 119.5 .
C33 C32 C31 120.4(7) .
C33 C32 H32 119.8 .
C31 C32 H32 119.8 .
C30 C31 C32 119.3(7) .
C30 C31 H31 120.3 .
C32 C31 H31 120.3 .
C31 C30 C29 121.1(7) .
C31 C30 H30 119.4 .
C29 C30 H30 119.4 .
N6 C44 C34 122.5(6) .
N6 C44 H44 118.8 .
C34 C44 H44 118.8 .
C50 C45 C46 122.6(8) .
C50 C45 N6 117.0(7) .
C46 C45 N6 120.3(8) .
C49 C50 C45 118.1(9) .
C49 C50 C54 121.4(9) .
C45 C50 C54 120.5(8) .
C48 C49 C50 120.0(11) .
C48 C49 H49 120.0 .
C50 C49 H49 120.0 .
C49 C48 C47 123.0(10) .
C49 C48 H48 118.5 .
C47 C48 H48 118.5 .
C46 C47 C48 117.4(10) .
C46 C47 H47 121.3 .
C48 C47 H47 121.3 .
C45 C46 C47 118.8(9) .
C45 C46 C51 122.4(7) .
C47 C46 C51 118.6(9) .
C56 C54 C50 111.1(7) .
C56 C54 C55 109.4(8) .
C50 C54 C55 113.5(9) .
C56 C54 H54 107.5 .
C50 C54 H54 107.5 .
C55 C54 H54 107.5 .
C54 C56 H56A 109.5 .
C54 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C54 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C54 C55 H55A 109.5 .
C54 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
C54 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C52 C51 C53 109.0(8) .
C52 C51 C46 111.3(7) .
C53 C51 C46 113.4(9) .
C52 C51 H51 107.6 .
C53 C51 H51 107.6 .
C46 C51 H51 107.6 .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C51 C53 H53A 109.5 .
C51 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C51 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C59 C58 C57 105.2(18) .
C59 C58 H58A 110.7 .
C57 C58 H58A 110.7 .
C59 C58 H58B 110.7 .
C57 C58 H58B 110.7 .
H58A C58 H58B 108.8 .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C57 C57 C58 108(2) 2_655
C57 C57 H57A 110.0 2_655
C58 C57 H57A 110.0 .
C57 C57 H57B 110.0 2_655
C58 C57 H57B 110.0 .
H57A C57 H57B 108.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 1.968(5) .
Zn1 N1 1.995(6) .
Zn1 N2 2.096(6) .
Zn1 N3 2.132(6) .
Zn1 N5 2.163(5) .
N2 C15 1.331(9) .
N2 C12 1.349(9) .
N1 C7 1.364(9) .
N1 C1 1.379(9) .
N3 C16 1.266(8) .
N3 C17 1.441(8) .
N5 C43 1.316(8) .
N5 C40 1.357(8) .
N4 C35 1.348(8) .
N4 C29 1.405(8) .
N6 C44 1.263(8) .
N6 C45 1.423(9) .
C15 C14 1.390(13) .
C15 H15 0.9300 .
C14 C13 1.346(13) .
C14 H14 0.9300 .
C13 C11 1.399(13) .
C13 H13 0.9300 .
C11 C10 1.394(13) .
C11 C12 1.395(11) .
C12 C7 1.432(10) .
C10 C9 1.321(13) .
C10 H10 0.9300 .
C9 C8 1.410(13) .
C9 H9 0.9300 .
C8 C7 1.401(10) .
C8 H8 0.9300 .
C1 C6 1.408(10) .
C1 C2 1.412(10) .
C2 C3 1.347(12) .
C2 H2 0.9300 .
C3 C4 1.373(13) .
C3 H3 0.9300 .
C4 C5 1.374(11) .
C4 H4 0.9300 .
C5 C6 1.398(10) .
C5 H5 0.9300 .
C6 C16 1.459(10) .
C16 H16 0.9300 .
C17 C22 1.383(10) .
C17 C18 1.388(10) .
C18 C19 1.357(10) .
C18 C23 1.498(11) .
C19 C20 1.373(12) .
C19 H19 0.9300 .
C20 C21 1.388(12) .
C20 H20 0.9300 .
C21 C22 1.373(10) .
C21 H21 0.9300 .
C22 C26 1.506(11) .
C23 C25 1.477(14) .
C23 C24 1.477(14) .
C23 H23 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C28 1.524(12) .
C26 C27 1.525(11) .
C26 H26 0.9800 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C43 C42 1.390(10) .
C43 H43 0.9300 .
C42 C41 1.336(11) .
C42 H42 0.9300 .
C41 C39 1.417(10) .
C41 H41 0.9300 .
C39 C38 1.396(11) .
C39 C40 1.421(9) .
C40 C35 1.442(8) .
C38 C37 1.349(10) .
C38 H38 0.9300 .
C37 C36 1.367(9) .
C37 H37 0.9300 .
C36 C35 1.399(10) .
C36 H36 0.9300 .
C29 C34 1.379(9) .
C29 C30 1.406(9) .
C34 C33 1.384(9) .
C34 C44 1.450(9) .
C33 C32 1.364(11) .
C33 H33 0.9300 .
C32 C31 1.375(12) .
C32 H32 0.9300 .
C31 C30 1.366(10) .
C31 H31 0.9300 .
C30 H30 0.9300 .
C44 H44 0.9300 .
C45 C50 1.391(11) .
C45 C46 1.393(11) .
C50 C49 1.383(12) .
C50 C54 1.510(12) .
C49 C48 1.356(14) .
C49 H49 0.9300 .
C48 C47 1.406(15) .
C48 H48 0.9300 .
C47 C46 1.398(12) .
C47 H47 0.9300 .
C46 C51 1.526(12) .
C54 C56 1.500(12) .
C54 C55 1.521(12) .
C54 H54 0.9800 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C51 C52 1.513(14) .
C51 C53 1.517(11) .
C51 H51 0.9800 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C58 C59 1.499(18) .
C58 C57 1.508(19) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C57 C57 1.43(2) 2_655
C57 H57A 0.9700 .
C57 H57B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N4 Zn1 N2 C15 -71.0(7) .
N1 Zn1 N2 C15 -179.2(7) .
N3 Zn1 N2 C15 107.4(7) .
N5 Zn1 N2 C15 9.8(7) .
N4 Zn1 N2 C12 110.4(5) .
N1 Zn1 N2 C12 2.2(5) .
N3 Zn1 N2 C12 -71.2(5) .
N5 Zn1 N2 C12 -168.9(5) .
N4 Zn1 N1 C7 -119.1(5) .
N2 Zn1 N1 C7 -1.9(5) .
N3 Zn1 N1 C7 126.2(5) .
N5 Zn1 N1 C7 48.1(14) .
N4 Zn1 N1 C1 58.9(6) .
N2 Zn1 N1 C1 176.1(6) .
N3 Zn1 N1 C1 -55.7(6) .
N5 Zn1 N1 C1 -133.9(11) .
N4 Zn1 N3 C16 -71.1(6) .
N1 Zn1 N3 C16 39.1(6) .
N2 Zn1 N3 C16 110.5(6) .
N5 Zn1 N3 C16 -152.4(6) .
N4 Zn1 N3 C17 104.9(5) .
N1 Zn1 N3 C17 -144.9(5) .
N2 Zn1 N3 C17 -73.5(6) .
N5 Zn1 N3 C17 23.6(5) .
N4 Zn1 N5 C43 -176.0(7) .
N1 Zn1 N5 C43 16.1(15) .
N2 Zn1 N5 C43 64.9(7) .
N3 Zn1 N5 C43 -61.0(7) .
N4 Zn1 N5 C40 9.3(4) .
N1 Zn1 N5 C40 -158.6(10) .
N2 Zn1 N5 C40 -109.7(5) .
N3 Zn1 N5 C40 124.4(4) .
N1 Zn1 N4 C35 165.9(4) .
N2 Zn1 N4 C35 76.8(5) .
N3 Zn1 N4 C35 -101.7(5) .
N5 Zn1 N4 C35 -11.5(5) .
N1 Zn1 N4 C29 -2.8(6) .
N2 Zn1 N4 C29 -91.9(5) .
N3 Zn1 N4 C29 89.6(5) .
N5 Zn1 N4 C29 179.8(5) .
C12 N2 C15 C14 2.3(12) .
Zn1 N2 C15 C14 -176.3(7) .
N2 C15 C14 C13 -1.0(15) .
C15 C14 C13 C11 0.2(16) .
C14 C13 C11 C10 -179.4(10) .
C14 C13 C11 C12 -0.6(14) .
C15 N2 C12 C11 -2.7(11) .
Zn1 N2 C12 C11 176.1(6) .
C15 N2 C12 C7 179.1(7) .
Zn1 N2 C12 C7 -2.1(8) .
C10 C11 C12 N2 -179.2(7) .
C13 C11 C12 N2 1.9(12) .
C10 C11 C12 C7 -1.2(12) .
C13 C11 C12 C7 179.9(7) .
C12 C11 C10 C9 4.7(14) .
C13 C11 C10 C9 -176.5(9) .
C11 C10 C9 C8 -5.9(16) .
C10 C9 C8 C7 3.6(15) .
C1 N1 C7 C8 7.2(12) .
Zn1 N1 C7 C8 -174.9(6) .
C1 N1 C7 C12 -176.6(6) .
Zn1 N1 C7 C12 1.4(8) .
C9 C8 C7 N1 176.1(8) .
C9 C8 C7 C12 -0.2(12) .
N2 C12 C7 N1 0.6(10) .
C11 C12 C7 N1 -177.6(7) .
N2 C12 C7 C8 177.2(7) .
C11 C12 C7 C8 -0.9(11) .
C7 N1 C1 C6 -138.6(7) .
Zn1 N1 C1 C6 43.6(9) .
C7 N1 C1 C2 42.6(11) .
Zn1 N1 C1 C2 -135.3(7) .
N1 C1 C2 C3 176.8(8) .
C6 C1 C2 C3 -2.1(13) .
C1 C2 C3 C4 4.3(15) .
C2 C3 C4 C5 -2.9(16) .
C3 C4 C5 C6 -0.7(14) .
C4 C5 C6 C1 2.8(13) .
C4 C5 C6 C16 178.1(8) .
N1 C1 C6 C5 179.6(7) .
C2 C1 C6 C5 -1.5(11) .
N1 C1 C6 C16 4.6(11) .
C2 C1 C6 C16 -176.5(7) .
C17 N3 C16 C6 173.2(7) .
Zn1 N3 C16 C6 -10.6(10) .
C5 C6 C16 N3 163.5(8) .
C1 C6 C16 N3 -21.4(12) .
C16 N3 C17 C22 81.3(9) .
Zn1 N3 C17 C22 -94.8(7) .
C16 N3 C17 C18 -103.3(8) .
Zn1 N3 C17 C18 80.6(7) .
C22 C17 C18 C19 -2.9(12) .
N3 C17 C18 C19 -178.2(7) .
C22 C17 C18 C23 177.0(8) .
N3 C17 C18 C23 1.7(11) .
C17 C18 C19 C20 2.6(13) .
C23 C18 C19 C20 -177.2(9) .
C18 C19 C20 C21 -1.2(15) .
C19 C20 C21 C22 -0.1(14) .
C20 C21 C22 C17 -0.1(13) .
C20 C21 C22 C26 179.6(8) .
C18 C17 C22 C21 1.6(11) .
N3 C17 C22 C21 176.7(7) .
C18 C17 C22 C26 -178.2(7) .
N3 C17 C22 C26 -3.1(11) .
C19 C18 C23 C25 -76.0(12) .
C17 C18 C23 C25 104.2(10) .
C19 C18 C23 C24 49.5(13) .
C17 C18 C23 C24 -130.3(10) .
C21 C22 C26 C28 72.7(10) .
C17 C22 C26 C28 -107.6(9) .
C21 C22 C26 C27 -51.4(11) .
C17 C22 C26 C27 128.3(8) .
C40 N5 C43 C42 1.3(12) .
Zn1 N5 C43 C42 -173.0(6) .
N5 C43 C42 C41 -0.6(14) .
C43 C42 C41 C39 1.0(14) .
C42 C41 C39 C38 175.8(9) .
C42 C41 C39 C40 -2.0(12) .
C43 N5 C40 C39 -2.4(10) .
Zn1 N5 C40 C39 173.2(5) .
C43 N5 C40 C35 178.3(6) .
Zn1 N5 C40 C35 -6.1(7) .
C38 C39 C40 N5 -175.2(7) .
C41 C39 C40 N5 2.7(11) .
C38 C39 C40 C35 4.1(11) .
C41 C39 C40 C35 -178.0(6) .
C41 C39 C38 C37 -179.2(8) .
C40 C39 C38 C37 -1.4(13) .
C39 C38 C37 C36 -1.9(13) .
C38 C37 C36 C35 2.6(13) .
C29 N4 C35 C36 2.4(10) .
Zn1 N4 C35 C36 -167.1(6) .
C29 N4 C35 C40 -178.7(5) .
Zn1 N4 C35 C40 11.8(7) .
C37 C36 C35 N4 178.9(7) .
C37 C36 C35 C40 0.1(10) .
N5 C40 C35 N4 -3.0(9) .
C39 C40 C35 N4 177.7(6) .
N5 C40 C35 C36 176.0(6) .
C39 C40 C35 C36 -3.3(10) .
C35 N4 C29 C34 71.6(9) .
Zn1 N4 C29 C34 -120.0(7) .
C35 N4 C29 C30 -112.1(7) .
Zn1 N4 C29 C30 56.3(8) .
N4 C29 C34 C33 177.1(7) .
C30 C29 C34 C33 0.9(11) .
N4 C29 C34 C44 -0.4(11) .
C30 C29 C34 C44 -176.6(6) .
C29 C34 C33 C32 -0.6(13) .
C44 C34 C33 C32 176.9(8) .
C34 C33 C32 C31 -0.8(15) .
C33 C32 C31 C30 2.0(15) .
C32 C31 C30 C29 -1.7(14) .
C34 C29 C30 C31 0.3(11) .
N4 C29 C30 C31 -176.1(7) .
C45 N6 C44 C34 -175.4(7) .
C29 C34 C44 N6 -173.0(7) .
C33 C34 C44 N6 9.5(11) .
C44 N6 C45 C50 108.4(8) .
C44 N6 C45 C46 -75.7(10) .
C46 C45 C50 C49 2.5(12) .
N6 C45 C50 C49 178.3(7) .
C46 C45 C50 C54 -177.7(8) .
N6 C45 C50 C54 -1.9(11) .
C45 C50 C49 C48 0.4(14) .
C54 C50 C49 C48 -179.3(9) .
C50 C49 C48 C47 -4.7(18) .
C49 C48 C47 C46 5.8(17) .
C50 C45 C46 C47 -1.3(13) .
N6 C45 C46 C47 -176.9(8) .
C50 C45 C46 C51 173.0(8) .
N6 C45 C46 C51 -2.6(12) .
C48 C47 C46 C45 -2.7(14) .
C48 C47 C46 C51 -177.3(9) .
C49 C50 C54 C56 99.0(10) .
C45 C50 C54 C56 -80.8(10) .
C49 C50 C54 C55 -24.8(12) .
C45 C50 C54 C55 155.5(8) .
C45 C46 C51 C52 -92.8(10) .
C47 C46 C51 C52 81.5(11) .
C45 C46 C51 C53 143.8(8) .
C47 C46 C51 C53 -41.9(12) .
C59 C58 C57 C57 -146(5) 2_655
