#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:10:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178551 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/58/4065831.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_4065831
loop_
_publ_author_name
'Drouin, Frédéric'
'Oguadinma, Paul O.'
'Whitehorne, Todd J. J.'
'Prud’homme, Robert E.'
'Schaper, Frank'
_publ_section_title
;
 Lactide Polymerization with Chiral β-Diketiminate Zinc Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2139
_journal_paper_doi               10.1021/om100154w
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C21 H26 N2 Zn'
_chemical_formula_sum            'C21 H26 N2 Zn'
_chemical_formula_weight         371.81
_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                92.702(2)
_cell_angle_beta                 93.216(2)
_cell_angle_gamma                98.523(2)
_cell_formula_units_Z            4
_cell_length_a                   9.4077(6)
_cell_length_b                   9.4416(6)
_cell_length_c                   21.4629(14)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.08
_cell_measurement_theta_min      4.13
_cell_volume                     1879.4(2)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24585
_diffrn_reflns_theta_full        72.57
_diffrn_reflns_theta_max         72.57
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0152(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7173
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0373
_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)+(0.0614P)²+0.8422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                6946
_reflns_number_total             7173
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om100154w_si_001.cif
_cod_data_source_block           toddw3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (58
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (85
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (119 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065831
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.86296(2) 0.64784(2) 0.027168(10) 0.02586(9) Uani 1 1 d . . .
Zn2 Zn 0.33958(2) 0.60528(2) 0.465451(11) 0.02749(9) Uani 1 1 d D . .
N1 N 0.80864(14) 0.45254(15) 0.05758(6) 0.0234(3) Uani 1 1 d . . .
N2 N 1.05936(15) 0.67970(15) 0.06957(6) 0.0257(3) Uani 1 1 d . . .
N3 N 0.32374(15) 0.40058(16) 0.43299(7) 0.0266(3) Uani 1 1 d . A .
N4 N 0.53316(14) 0.66713(15) 0.43372(6) 0.0232(3) Uani 1 1 d . A .
C1 C 1.28046(19) 0.5977(2) 0.11213(9) 0.0346(4) Uani 1 1 d . . .
H1A H 1.3413 0.6474 0.0818 0.052 Uiso 1 1 calc R . .
H1B H 1.3119 0.5054 0.1200 0.052 Uiso 1 1 calc R . .
H1C H 1.2887 0.6567 0.1513 0.052 Uiso 1 1 calc R . .
C2 C 1.12500(17) 0.57252(19) 0.08616(7) 0.0252(3) Uani 1 1 d . . .
C3 C 1.05754(18) 0.42702(18) 0.08123(7) 0.0256(3) Uani 1 1 d . . .
H3 H 1.1201 0.3567 0.0822 0.031 Uiso 1 1 calc R . .
C4 C 0.90712(18) 0.37415(17) 0.07503(7) 0.0241(3) Uani 1 1 d . . .
C5 C 0.8651(2) 0.21956(19) 0.09054(9) 0.0326(4) Uani 1 1 d . . .
H5A H 0.8113 0.2158 0.1284 0.049 Uiso 1 1 calc R . .
H5B H 0.9521 0.1753 0.0976 0.049 Uiso 1 1 calc R . .
H5C H 0.8046 0.1673 0.0557 0.049 Uiso 1 1 calc R . .
C6 C 0.63890(18) 0.54161(19) 0.16204(8) 0.0291(4) Uani 1 1 d . . .
H6 H 0.6901 0.6221 0.1439 0.035 Uiso 1 1 calc R . .
C7 C 0.5962(2) 0.5557(2) 0.22246(9) 0.0347(4) Uani 1 1 d . . .
H7 H 0.6181 0.6455 0.2455 0.042 Uiso 1 1 calc R . .
C8 C 0.5214(2) 0.4388(2) 0.24932(9) 0.0393(4) Uani 1 1 d . . .
H8 H 0.4923 0.4482 0.2908 0.047 Uiso 1 1 calc R . .
C9 C 0.4892(2) 0.3083(2) 0.21564(10) 0.0403(4) Uani 1 1 d . . .
H9 H 0.4379 0.2281 0.2340 0.048 Uiso 1 1 calc R . .
C10 C 0.5320(2) 0.2942(2) 0.15488(9) 0.0330(4) Uani 1 1 d . . .
H10 H 0.5094 0.2043 0.1319 0.040 Uiso 1 1 calc R . .
C11 C 0.60760(17) 0.41058(18) 0.12750(8) 0.0248(3) Uani 1 1 d . . .
C12 C 0.65510(18) 0.39611(19) 0.06134(8) 0.0272(3) Uani 1 1 d . . .
H12A H 0.6375 0.2937 0.0466 0.033 Uiso 1 1 calc R . .
H12B H 0.5967 0.4487 0.0334 0.033 Uiso 1 1 calc R . .
C13 C 1.09794(19) 0.88259(18) 0.15004(8) 0.0285(4) Uani 1 1 d . . .
C14 C 1.02292(19) 0.79491(19) 0.19106(9) 0.0316(4) Uani 1 1 d . . .
H14 H 0.9852 0.6985 0.1779 0.038 Uiso 1 1 calc R . .
C15 C 1.0021(2) 0.8464(2) 0.25143(10) 0.0426(5) Uani 1 1 d . . .
H15 H 0.9526 0.7846 0.2794 0.051 Uiso 1 1 calc R . .
C16 C 1.0537(2) 0.9876(2) 0.27034(11) 0.0465(5) Uani 1 1 d . . .
H16 H 1.0397 1.0229 0.3114 0.056 Uiso 1 1 calc R . .
C17 C 1.1252(2) 1.0768(2) 0.22968(11) 0.0440(5) Uani 1 1 d . . .
H17 H 1.1590 1.1742 0.2425 0.053 Uiso 1 1 calc R . .
C18 C 1.1482(2) 1.02537(19) 0.17003(10) 0.0365(4) Uani 1 1 d . . .
H18 H 1.1985 1.0877 0.1425 0.044 Uiso 1 1 calc R . .
C19 C 1.1269(2) 0.82774(19) 0.08496(8) 0.0334(4) Uani 1 1 d . . .
H19A H 1.0908 0.8904 0.0539 0.040 Uiso 1 1 calc R . .
H19B H 1.2323 0.8342 0.0818 0.040 Uiso 1 1 calc R . .
C20 C 0.7420(2) 0.7948(2) 0.00405(9) 0.0358(4) Uani 1 1 d . . .
H20A H 0.8062 0.8776 -0.0106 0.043 Uiso 1 1 calc R . .
H20B H 0.6759 0.7541 -0.0320 0.043 Uiso 1 1 calc R . .
C21 C 0.6514(2) 0.8519(2) 0.05357(12) 0.0444(5) Uani 1 1 d . . .
H21A H 0.5798 0.7736 0.0658 0.067 Uiso 1 1 calc R . .
H21B H 0.6023 0.9274 0.0364 0.067 Uiso 1 1 calc R . .
H21C H 0.7141 0.8914 0.0902 0.067 Uiso 1 1 calc R . .
C31 C 0.77161(18) 0.62194(19) 0.40201(9) 0.0295(4) Uani 1 1 d . A .
H31A H 0.7681 0.6555 0.3595 0.044 Uiso 1 1 calc R . .
H31B H 0.8261 0.5412 0.4034 0.044 Uiso 1 1 calc R . .
H31C H 0.8188 0.7002 0.4311 0.044 Uiso 1 1 calc R . .
C32 C 0.61994(17) 0.57387(18) 0.42061(7) 0.0226(3) Uani 1 1 d . . .
C33 C 0.57911(18) 0.42241(18) 0.42155(8) 0.0248(3) Uani 1 1 d . . .
H33 H 0.6556 0.3673 0.4249 0.030 Uiso 1 1 calc R . .
C34 C 0.43684(18) 0.34391(18) 0.41811(7) 0.0255(3) Uani 1 1 d . . .
C35 C 0.4236(2) 0.1879(2) 0.39490(10) 0.0387(4) Uani 1 1 d . A .
H35A H 0.3855 0.1262 0.4275 0.058 Uiso 1 1 calc R . .
H35B H 0.5187 0.1659 0.3850 0.058 Uiso 1 1 calc R . .
H35C H 0.3581 0.1709 0.3573 0.058 Uiso 1 1 calc R . .
C36 C 0.1628(2) 0.4405(2) 0.32026(9) 0.0313(4) Uani 1 1 d . . .
H36 H 0.2612 0.4818 0.3272 0.038 Uiso 1 1 calc R . .
C37 C 0.0849(2) 0.4680(2) 0.26622(9) 0.0400(4) Uani 1 1 d . . .
H37 H 0.1307 0.5271 0.2363 0.048 Uiso 1 1 calc R . .
C38 C -0.0584(2) 0.4098(2) 0.25590(10) 0.0441(5) Uani 1 1 d . . .
H38 H -0.1114 0.4293 0.2191 0.053 Uiso 1 1 calc R . .
C39 C -0.1244(2) 0.3235(2) 0.29910(10) 0.0418(5) Uani 1 1 d . . .
H39 H -0.2230 0.2833 0.2920 0.050 Uiso 1 1 calc R . .
C40 C -0.04707(19) 0.2947(2) 0.35319(9) 0.0325(4) Uani 1 1 d . . .
H40 H -0.0933 0.2350 0.3828 0.039 Uiso 1 1 calc R . .
C41 C 0.09789(18) 0.35317(18) 0.36406(8) 0.0260(3) Uani 1 1 d . A .
C42 C 0.17870(19) 0.3191(2) 0.42365(9) 0.0324(4) Uani 1 1 d . . .
H42A H 0.1231 0.3402 0.4599 0.039 Uiso 1 1 calc R A .
H42B H 0.1855 0.2154 0.4221 0.039 Uiso 1 1 calc R . .
C43 C 0.55926(18) 0.85854(17) 0.35767(8) 0.0258(3) Uani 1 1 d . A .
C44 C 0.42395(19) 0.82584(18) 0.32595(9) 0.0293(4) Uani 1 1 d . . .
H44 H 0.3451 0.7790 0.3467 0.035 Uiso 1 1 calc R . .
C45 C 0.4036(2) 0.8612(2) 0.26439(9) 0.0354(4) Uani 1 1 d . . .
H45 H 0.3109 0.8388 0.2433 0.042 Uiso 1 1 calc R . .
C46 C 0.5180(2) 0.9289(2) 0.23347(10) 0.0404(4) Uani 1 1 d . . .
H46 H 0.5039 0.9523 0.1912 0.049 Uiso 1 1 calc R . .
C47 C 0.6527(2) 0.9622(2) 0.26445(10) 0.0411(5) Uani 1 1 d . . .
H47 H 0.7313 1.0088 0.2435 0.049 Uiso 1 1 calc R . .
C48 C 0.6730(2) 0.92735(19) 0.32646(9) 0.0331(4) Uani 1 1 d . . .
H48 H 0.7656 0.9509 0.3476 0.040 Uiso 1 1 calc R . .
C49 C 0.57922(19) 0.82030(18) 0.42518(8) 0.0271(3) Uani 1 1 d . . .
H49A H 0.6821 0.8461 0.4395 0.033 Uiso 1 1 calc R A .
H49B H 0.5231 0.8776 0.4515 0.033 Uiso 1 1 calc R . .
C50A C 0.1641(3) 0.6977(4) 0.46897(18) 0.0327(7) Uani 0.79 1 d PDU A 1
H50A H 0.1132 0.6857 0.4270 0.039 Uiso 0.79 1 calc PR A 1
H50B H 0.0997 0.6457 0.4980 0.039 Uiso 0.79 1 calc PR A 1
C51A C 0.1878(3) 0.8566(3) 0.48945(18) 0.0531(8) Uani 0.79 1 d PDU A 1
H51A H 0.2480 0.8721 0.5287 0.080 Uiso 0.79 1 calc PR A 1
H51B H 0.0947 0.8880 0.4958 0.080 Uiso 0.79 1 calc PR A 1
H51C H 0.2360 0.9120 0.4571 0.080 Uiso 0.79 1 calc PR A 1
C50B C 0.1992(13) 0.7481(15) 0.4842(6) 0.035(3) Uani 0.21 1 d PDU A 2
H50C H 0.1167 0.6947 0.5041 0.042 Uiso 0.21 1 calc PR A 2
H50D H 0.2490 0.8208 0.5159 0.042 Uiso 0.21 1 calc PR A 2
C51B C 0.1376(10) 0.8283(11) 0.4320(6) 0.046(2) Uani 0.21 1 d PDU A 2
H51D H 0.2165 0.8847 0.4119 0.069 Uiso 0.21 1 calc PR A 2
H51E H 0.0753 0.8927 0.4493 0.069 Uiso 0.21 1 calc PR A 2
H51F H 0.0814 0.7596 0.4011 0.069 Uiso 0.21 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C20 ZN1 N2 . . 127.64(7) y
C20 ZN1 N1 . . 130.53(7) y
N2 ZN1 N1 . . 95.06(6) y
C20 ZN1 C3 . 2_765 100.60(7) y
N2 ZN1 C3 . 2_765 95.83(6) y
N1 ZN1 C3 . 2_765 98.07(5) y
C50A ZN2 N4 . . 132.78(11) y
C50A ZN2 N3 . . 119.81(11) y
N4 ZN2 N3 . . 95.28(6) y
C50A ZN2 C50B . . 17.1(4) y
N4 ZN2 C50B . . 122.3(4) y
N3 ZN2 C50B . . 136.6(4) y
C50A ZN2 C33 . 2_666 105.54(12) y
N4 ZN2 C33 . 2_666 97.94(5) y
N3 ZN2 C33 . 2_666 99.30(6) y
C50B ZN2 C33 . 2_666 96.3(3) y
C4 N1 C12 . . 119.69(14) y
C4 N1 ZN1 . . 121.37(11) y
C12 N1 ZN1 . . 118.93(11) y
C2 N2 C19 . . 120.29(14) y
C2 N2 ZN1 . . 121.89(11) y
C19 N2 ZN1 . . 117.75(12) y
C34 N3 C42 . . 121.26(15) y
C34 N3 ZN2 . . 121.84(12) y
C42 N3 ZN2 . . 116.83(12) y
C32 N4 C49 . . 119.69(14) y
C32 N4 ZN2 . . 121.41(11) y
C49 N4 ZN2 . . 118.89(11) y
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N2 C2 C3 . . 123.29(15) y
N2 C2 C1 . . 121.21(16) y
C3 C2 C1 . . 115.50(15) y
C2 C3 C4 . . 127.66(15) y
C2 C3 ZN1 . 2_765 99.34(10) y
C4 C3 ZN1 . 2_765 101.39(10) y
C2 C3 H3 . . 116.2 ?
C4 C3 H3 . . 116.2 ?
ZN1 C3 H3 2_765 . 65.9 ?
N1 C4 C3 . . 123.51(15) y
N1 C4 C5 . . 120.92(15) y
C3 C4 C5 . . 115.57(15) y
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 C11 . . 120.82(17) y
C7 C6 H6 . . 119.6 ?
C11 C6 H6 . . 119.6 ?
C6 C7 C8 . . 119.97(18) y
C6 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C9 C8 C7 . . 119.90(18) y
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C8 C9 C10 . . 120.12(18) y
C8 C9 H9 . . 119.9 ?
C10 C9 H9 . . 119.9 ?
C11 C10 C9 . . 120.52(18) y
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C10 C11 C6 . . 118.66(16) y
C10 C11 C12 . . 120.90(16) y
C6 C11 C12 . . 120.44(15) y
N1 C12 C11 . . 111.90(13) y
N1 C12 H12A . . 109.2 ?
C11 C12 H12A . . 109.2 ?
N1 C12 H12B . . 109.2 ?
C11 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
C14 C13 C18 . . 118.22(17) y
C14 C13 C19 . . 121.97(15) y
C18 C13 C19 . . 119.81(17) y
C13 C14 C15 . . 120.90(17) y
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C16 C15 C14 . . 119.8(2) y
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C17 C16 C15 . . 119.9(2) y
C17 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C16 C17 C18 . . 120.40(18) y
C16 C17 H17 . . 119.8 ?
C18 C17 H17 . . 119.8 ?
C17 C18 C13 . . 120.7(2) y
C17 C18 H18 . . 119.7 ?
C13 C18 H18 . . 119.7 ?
N2 C19 C13 . . 113.18(14) y
N2 C19 H19A . . 108.9 ?
C13 C19 H19A . . 108.9 ?
N2 C19 H19B . . 108.9 ?
C13 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.8 ?
C21 C20 ZN1 . . 118.48(14) y
C21 C20 H20A . . 107.7 ?
ZN1 C20 H20A . . 107.7 ?
C21 C20 H20B . . 107.7 ?
ZN1 C20 H20B . . 107.7 ?
H20A C20 H20B . . 107.1 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C32 C31 H31A . . 109.5 ?
C32 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C32 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N4 C32 C33 . . 123.52(15) y
N4 C32 C31 . . 121.40(15) y
C33 C32 C31 . . 115.07(14) y
C32 C33 C34 . . 127.63(15) y
C32 C33 ZN2 . 2_666 97.80(10) y
C34 C33 ZN2 . 2_666 101.27(11) y
C32 C33 H33 . . 116.2 ?
C34 C33 H33 . . 116.2 ?
ZN2 C33 H33 2_666 . 68.0 ?
N3 C34 C33 . . 123.34(15) y
N3 C34 C35 . . 121.25(16) y
C33 C34 C35 . . 115.41(16) y
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C41 C36 C37 . . 120.50(18) y
C41 C36 H36 . . 119.7 ?
C37 C36 H36 . . 119.7 ?
C38 C37 C36 . . 120.3(2) y
C38 C37 H37 . . 119.8 ?
C36 C37 H37 . . 119.8 ?
C39 C38 C37 . . 119.77(18) y
C39 C38 H38 . . 120.1 ?
C37 C38 H38 . . 120.1 ?
C38 C39 C40 . . 120.28(19) y
C38 C39 H39 . . 119.9 ?
C40 C39 H39 . . 119.9 ?
C39 C40 C41 . . 120.35(19) y
C39 C40 H40 . . 119.8 ?
C41 C40 H40 . . 119.8 ?
C36 C41 C40 . . 118.74(17) y
C36 C41 C42 . . 122.48(15) y
C40 C41 C42 . . 118.78(16) y
N3 C42 C41 . . 113.15(14) y
N3 C42 H42A . . 108.9 ?
C41 C42 H42A . . 108.9 ?
N3 C42 H42B . . 108.9 ?
C41 C42 H42B . . 108.9 ?
H42A C42 H42B . . 107.8 ?
C48 C43 C44 . . 118.71(17) y
C48 C43 C49 . . 121.46(16) y
C44 C43 C49 . . 119.83(16) y
C45 C44 C43 . . 120.55(17) y
C45 C44 H44 . . 119.7 ?
C43 C44 H44 . . 119.7 ?
C46 C45 C44 . . 120.35(18) y
C46 C45 H45 . . 119.8 ?
C44 C45 H45 . . 119.8 ?
C47 C46 C45 . . 119.66(18) y
C47 C46 H46 . . 120.2 ?
C45 C46 H46 . . 120.2 ?
C46 C47 C48 . . 120.00(19) y
C46 C47 H47 . . 120.0 ?
C48 C47 H47 . . 120.0 ?
C43 C48 C47 . . 120.73(18) y
C43 C48 H48 . . 119.6 ?
C47 C48 H48 . . 119.6 ?
N4 C49 C43 . . 112.63(13) y
N4 C49 H49A . . 109.1 ?
C43 C49 H49A . . 109.1 ?
N4 C49 H49B . . 109.1 ?
C43 C49 H49B . . 109.1 ?
H49A C49 H49B . . 107.8 ?
C51A C50A ZN2 . . 116.1(2) y
C51A C50A H50A . . 108.3 ?
ZN2 C50A H50A . . 108.3 ?
C51A C50A H50B . . 108.3 ?
ZN2 C50A H50B . . 108.3 ?
H50A C50A H50B . . 107.4 ?
C51B C50B ZN2 . . 120.5(8) y
C51B C50B H50C . . 107.2 ?
ZN2 C50B H50C . . 107.2 ?
C51B C50B H50D . . 107.2 ?
ZN2 C50B H50D . . 107.2 ?
H50C C50B H50D . . 106.8 ?
C50B C51B H51D . . 109.5 ?
C50B C51B H51E . . 109.5 ?
H51D C51B H51E . . 109.5 ?
C50B C51B H51F . . 109.5 ?
H51D C51B H51F . . 109.5 ?
H51E C51B H51F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 C20 . 1.9839(18) y
Zn1 N2 . 1.9883(14) y
Zn1 N1 . 1.9897(14) y
Zn1 C3 2_765 2.5824(17) y
Zn2 C50a . 1.982(3) y
Zn2 N4 . 1.9957(14) y
Zn2 N3 . 2.0047(15) y
Zn2 C50b . 2.064(11) y
Zn2 C33 2_666 2.5389(16) y
N1 C4 . 1.318(2) y
N1 C12 . 1.472(2) y
N2 C2 . 1.314(2) y
N2 C19 . 1.462(2) y
N3 C34 . 1.308(2) y
N3 C42 . 1.462(2) y
N4 C32 . 1.318(2) y
N4 C49 . 1.470(2) y
C1 C2 . 1.516(2) y
C1 H1a . 0.9800 ?
C1 H1b . 0.9800 ?
C1 H1c . 0.9800 ?
C2 C3 . 1.422(2) y
C3 C4 . 1.426(2) y
C3 Zn1 2_765 2.5824(17) y
C3 H3 . 0.9500 ?
C4 C5 . 1.512(2) y
C5 H5a . 0.9800 ?
C5 H5b . 0.9800 ?
C5 H5c . 0.9800 ?
C6 C7 . 1.385(3) y
C6 C11 . 1.396(2) y
C6 H6 . 0.9500 ?
C7 C8 . 1.386(3) y
C7 H7 . 0.9500 ?
C8 C9 . 1.383(3) y
C8 H8 . 0.9500 ?
C9 C10 . 1.392(3) y
C9 H9 . 0.9500 ?
C10 C11 . 1.391(2) y
C10 H10 . 0.9500 ?
C11 C12 . 1.518(2) y
C12 H12a . 0.9900 ?
C12 H12b . 0.9900 ?
C13 C14 . 1.387(3) y
C13 C18 . 1.399(2) y
C13 C19 . 1.520(3) y
C14 C15 . 1.397(3) y
C14 H14 . 0.9500 ?
C15 C16 . 1.383(3) y
C15 H15 . 0.9500 ?
C16 C17 . 1.375(4) y
C16 H16 . 0.9500 ?
C17 C18 . 1.387(3) y
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 H19a . 0.9900 ?
C19 H19b . 0.9900 ?
C20 C21 . 1.527(3) y
C20 H20a . 0.9900 ?
C20 H20b . 0.9900 ?
C21 H21a . 0.9800 ?
C21 H21b . 0.9800 ?
C21 H21c . 0.9800 ?
C31 C32 . 1.513(2) y
C31 H31a . 0.9800 ?
C31 H31b . 0.9800 ?
C31 H31c . 0.9800 ?
C32 C33 . 1.426(2) y
C33 C34 . 1.427(2) y
C33 Zn2 2_666 2.5389(16) y
C33 H33 . 0.9500 ?
C34 C35 . 1.517(2) y
C35 H35a . 0.9800 ?
C35 H35b . 0.9800 ?
C35 H35c . 0.9800 ?
C36 C41 . 1.387(3) y
C36 C37 . 1.393(3) y
C36 H36 . 0.9500 ?
C37 C38 . 1.380(3) y
C37 H37 . 0.9500 ?
C38 C39 . 1.377(3) y
C38 H38 . 0.9500 ?
C39 C40 . 1.394(3) y
C39 H39 . 0.9500 ?
C40 C41 . 1.396(2) y
C40 H40 . 0.9500 ?
C41 C42 . 1.523(2) y
C42 H42a . 0.9900 ?
C42 H42b . 0.9900 ?
C43 C48 . 1.390(3) y
C43 C44 . 1.395(2) y
C43 C49 . 1.518(2) y
C44 C45 . 1.388(3) y
C44 H44 . 0.9500 ?
C45 C46 . 1.387(3) y
C45 H45 . 0.9500 ?
C46 C47 . 1.384(3) y
C46 H46 . 0.9500 ?
C47 C48 . 1.395(3) y
C47 H47 . 0.9500 ?
C48 H48 . 0.9500 ?
C49 H49a . 0.9900 ?
C49 H49b . 0.9900 ?
C50a C51a . 1.524(4) y
C50a H50a . 0.9900 ?
C50a H50b . 0.9900 ?
C51a H51a . 0.9800 ?
C51a H51b . 0.9800 ?
C51a H51c . 0.9800 ?
C50b C51b . 1.517(12) y
C50b H50c . 0.9900 ?
C50b H50d . 0.9900 ?
C51b H51d . 0.9800 ?
C51b H51e . 0.9800 ?
C51b H51f . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C20 ZN1 N1 C4 . . -174.88(13) y
N2 ZN1 N1 C4 . . -22.96(13) y
C3 ZN1 N1 C4 2_765 . 73.68(13) y
C20 ZN1 N1 C12 . . 4.25(16) y
N2 ZN1 N1 C12 . . 156.17(12) y
C3 ZN1 N1 C12 2_765 . -107.20(12) y
C20 ZN1 N2 C2 . . 175.41(13) y
N1 ZN1 N2 C2 . . 22.26(13) y
C3 ZN1 N2 C2 2_765 . -76.40(13) y
C20 ZN1 N2 C19 . . -1.45(16) y
N1 ZN1 N2 C19 . . -154.60(12) y
C3 ZN1 N2 C19 2_765 . 106.74(12) y
C50A ZN2 N3 C34 . . 166.14(17) y
N4 ZN2 N3 C34 . . 19.10(14) y
C50B ZN2 N3 C34 . . 170.5(5) y
C33 ZN2 N3 C34 2_666 . -79.86(13) y
C50A ZN2 N3 C42 . . -10.84(19) y
N4 ZN2 N3 C42 . . -157.88(12) y
C50B ZN2 N3 C42 . . -6.5(5) y
C33 ZN2 N3 C42 2_666 . 103.16(12) y
C50A ZN2 N4 C32 . . -161.21(17) y
N3 ZN2 N4 C32 . . -21.25(13) y
C50B ZN2 N4 C32 . . -178.3(4) y
C33 ZN2 N4 C32 2_666 . 78.94(13) y
C50A ZN2 N4 C49 . . 19.0(2) y
N3 ZN2 N4 C49 . . 158.99(12) y
C50B ZN2 N4 C49 . . 1.9(4) y
C33 ZN2 N4 C49 2_666 . -100.82(12) y
C19 N2 C2 C3 . . 170.28(16) y
ZN1 N2 C2 C3 . . -6.5(2) y
C19 N2 C2 C1 . . -9.8(2) y
ZN1 N2 C2 C1 . . 173.40(12) y
N2 C2 C3 C4 . . -18.4(3) y
C1 C2 C3 C4 . . 161.65(16) y
N2 C2 C3 ZN1 . 2_765 93.88(16) y
C1 C2 C3 ZN1 . 2_765 -86.02(14) y
C12 N1 C4 C3 . . -171.01(15) y
ZN1 N1 C4 C3 . . 8.1(2) y
C12 N1 C4 C5 . . 8.4(2) y
ZN1 N1 C4 C5 . . -172.48(12) y
C2 C3 C4 N1 . . 17.5(3) y
ZN1 C3 C4 N1 2_765 . -93.89(16) y
C2 C3 C4 C5 . . -161.94(16) y
ZN1 C3 C4 C5 2_765 . 86.67(14) y
C11 C6 C7 C8 . . 0.0(3) y
C6 C7 C8 C9 . . -0.2(3) y
C7 C8 C9 C10 . . 0.1(3) y
C8 C9 C10 C11 . . 0.2(3) y
C9 C10 C11 C6 . . -0.3(3) y
C9 C10 C11 C12 . . 179.80(17) y
C7 C6 C11 C10 . . 0.2(2) y
C7 C6 C11 C12 . . -179.90(15) y
C4 N1 C12 C11 . . 79.23(19) y
ZN1 N1 C12 C11 . . -99.92(14) y
C10 C11 C12 N1 . . -129.95(17) y
C6 C11 C12 N1 . . 50.2(2) y
C18 C13 C14 C15 . . -2.0(3) y
C19 C13 C14 C15 . . 177.70(18) y
C13 C14 C15 C16 . . 1.6(3) y
C14 C15 C16 C17 . . 0.0(3) y
C15 C16 C17 C18 . . -1.1(3) y
C16 C17 C18 C13 . . 0.6(3) y
C14 C13 C18 C17 . . 1.0(3) y
C19 C13 C18 C17 . . -178.78(17) y
C2 N2 C19 C13 . . -85.4(2) y
ZN1 N2 C19 C13 . . 91.55(16) y
C14 C13 C19 N2 . . 4.2(2) y
C18 C13 C19 N2 . . -176.08(16) y
N2 ZN1 C20 C21 . . -83.91(18) y
N1 ZN1 C20 C21 . . 59.78(19) y
C3 ZN1 C20 C21 2_765 . 170.14(16) y
C49 N4 C32 C33 . . -173.60(15) y
ZN2 N4 C32 C33 . . 6.6(2) y
C49 N4 C32 C31 . . 5.2(2) y
ZN2 N4 C32 C31 . . -174.55(11) y
N4 C32 C33 C34 . . 19.7(3) y
C31 C32 C33 C34 . . -159.15(16) y
N4 C32 C33 ZN2 . 2_666 -91.06(15) y
C31 C32 C33 ZN2 . 2_666 90.07(13) y
C42 N3 C34 C33 . . 174.74(15) y
ZN2 N3 C34 C33 . . -2.1(2) y
C42 N3 C34 C35 . . -4.5(2) y
ZN2 N3 C34 C35 . . 178.68(13) y
C32 C33 C34 N3 . . -22.3(3) y
ZN2 C33 C34 N3 2_666 . 86.84(16) y
C32 C33 C34 C35 . . 156.93(17) y
ZN2 C33 C34 C35 2_666 . -93.90(15) y
C41 C36 C37 C38 . . 0.7(3) y
C36 C37 C38 C39 . . -0.4(3) y
C37 C38 C39 C40 . . 0.1(3) y
C38 C39 C40 C41 . . 0.0(3) y
C37 C36 C41 C40 . . -0.6(3) y
C37 C36 C41 C42 . . 179.61(18) y
C39 C40 C41 C36 . . 0.3(3) y
C39 C40 C41 C42 . . -179.94(17) y
C34 N3 C42 C41 . . -98.88(19) y
ZN2 N3 C42 C41 . . 78.12(17) y
C36 C41 C42 N3 . . 6.8(3) y
C40 C41 C42 N3 . . -172.96(16) y
C48 C43 C44 C45 . . 0.1(3) y
C49 C43 C44 C45 . . 179.45(15) y
C43 C44 C45 C46 . . 0.3(3) y
C44 C45 C46 C47 . . -0.5(3) y
C45 C46 C47 C48 . . 0.1(3) y
C44 C43 C48 C47 . . -0.4(3) y
C49 C43 C48 C47 . . -179.76(17) y
C46 C47 C48 C43 . . 0.3(3) y
C32 N4 C49 C43 . . 80.75(18) y
ZN2 N4 C49 C43 . . -99.49(14) y
C48 C43 C49 N4 . . -125.03(17) y
C44 C43 C49 N4 . . 55.7(2) y
N4 ZN2 C50A C51A . . -42.9(3) y
N3 ZN2 C50A C51A . . -175.4(2) y
C50B ZN2 C50A C51A . . 14.9(12) y
C33 ZN2 C50A C51A 2_666 . 74.0(3) y
C50A ZN2 C50B C51B . . -68.6(14) y
N4 ZN2 C50B C51B . . 64.1(12) y
N3 ZN2 C50B C51B . . -81.6(11) y
C33 ZN2 C50B C51B 2_666 . 167.7(10) y
