#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:56:09 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153150 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035492.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_7035492
loop_
_publ_author_name
'Jędrzkiewicz, D'
'Ejfler, J.'
'Gulia, N.'
'John, Ł'
'Szafert, S.'
_publ_section_title
;
 Designing ancillary ligands for heteroleptic/homoleptic zinc complex
 formation: synthesis, structures and application in ROP of lactides.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13700
_journal_page_last               13715
_journal_paper_doi               10.1039/c5dt01553g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C40 H66 N2 O2 Zn2'
_chemical_formula_sum            'C40 H66 N2 O2 Zn2'
_chemical_formula_weight         737.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-02 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.827(6)
_cell_length_b                   12.689(2)
_cell_length_c                   20.032(7)
_cell_measurement_reflns_used    10289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.0469
_cell_measurement_theta_min      2.3408
_cell_volume                     3785(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Mercury 3.1, CCDC 2012'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Xcalibur, CCD Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12072
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         87.671
_diffrn_reflns_theta_min         4.578
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0927P)²+7.1314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3692
_reflns_number_total             3904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01553g2.cif
_cod_data_source_block           1-Zn
_cod_depositor_comments
'Adding full bibliography for 7035492--7035494.cif.'
_cod_database_code               7035492
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.461
_shelx_estimated_absorpt_t_max   0.798
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.98891(2) 0.56077(2) 0.55900(2) 0.01516(14) Uani 1 1 d . .
O1 O 1.07689(11) 0.45245(12) 0.54965(8) 0.0144(3) Uani 1 1 d . .
N1 N 0.90710(13) 0.44589(13) 0.58333(10) 0.0129(4) Uani 1 1 d . .
C1 C 1.10034(14) 0.36660(16) 0.59213(11) 0.0137(4) Uani 1 1 d . .
C2 C 1.03249(15) 0.31034(16) 0.60456(11) 0.0150(4) Uani 1 1 d . .
C3 C 1.06055(15) 0.22458(17) 0.65138(12) 0.0171(4) Uani 1 1 d . .
H3 H 1.0152 0.1852 0.6614 0.020 Uiso 1 1 calc R U
C4 C 1.15326(15) 0.19085(16) 0.68592(11) 0.0155(4) Uani 1 1 d . .
C5 C 1.21926(15) 0.24690(17) 0.67198(11) 0.0163(4) Uani 1 1 d . .
H5 H 1.2807 0.2279 0.6929 0.020 Uiso 1 1 calc R U
C6 C 1.19337(15) 0.33316(17) 0.62596(11) 0.0156(4) Uani 1 1 d . .
H6 H 1.2390 0.3722 0.6162 0.019 Uiso 1 1 calc R U
C11 C 0.93084(15) 0.33877(16) 0.56566(12) 0.0164(4) Uani 1 1 d . .
H11A H 0.9174 0.3340 0.5138 0.020 Uiso 1 1 calc R U
H11B H 0.8929 0.2864 0.5788 0.020 Uiso 1 1 calc R U
C12 C 0.93356(16) 0.45258(18) 0.66024(12) 0.0171(4) Uani 1 1 d . .
H12A H 0.9986 0.4423 0.6814 0.026 Uiso 1 1 calc R U
H12B H 0.9024 0.3979 0.6775 0.026 Uiso 1 1 calc R U
H12C H 0.9175 0.5221 0.6736 0.026 Uiso 1 1 calc R U
C13 C 0.80467(14) 0.46805(17) 0.53815(11) 0.0136(4) Uani 1 1 d . .
H13 H 0.7986 0.4550 0.4875 0.016 Uiso 1 1 calc R U
C14 C 0.78166(15) 0.58386(18) 0.54255(12) 0.0180(4) Uani 1 1 d . .
H14A H 0.8242 0.6282 0.5283 0.022 Uiso 1 1 calc R U
H14B H 0.7881 0.6017 0.5922 0.022 Uiso 1 1 calc R U
C15 C 0.68004(15) 0.60890(18) 0.49143(13) 0.0209(5) Uani 1 1 d . .
H15A H 0.6655 0.6830 0.4986 0.025 Uiso 1 1 calc R U
H15B H 0.6765 0.6012 0.4414 0.025 Uiso 1 1 calc R U
C16 C 0.61161(16) 0.53824(18) 0.50473(13) 0.0198(4) Uani 1 1 d . .
H16A H 0.5519 0.5526 0.4689 0.024 Uiso 1 1 calc R U
H16B H 0.6081 0.5537 0.5522 0.024 Uiso 1 1 calc R U
C17 C 0.63524(15) 0.42242(18) 0.50106(13) 0.0199(5) Uani 1 1 d . .
H17A H 0.6297 0.4043 0.4517 0.024 Uiso 1 1 calc R U
H17B H 0.5924 0.3781 0.5148 0.024 Uiso 1 1 calc R U
C18 C 0.73655(15) 0.39768(17) 0.55324(12) 0.0181(4) Uani 1 1 d . .
H18A H 0.7399 0.4076 0.6031 0.022 Uiso 1 1 calc R U
H18B H 0.7512 0.3232 0.5474 0.022 Uiso 1 1 calc R U
C7 C 1.18045(16) 0.09845(18) 0.73847(12) 0.0197(5) Uani 1 1 d . .
C8 C 1.1817(2) 0.1375(2) 0.80837(14) 0.0325(6) Uani 1 1 d . .
H8A H 1.1225 0.1659 0.8040 0.049 Uiso 1 1 calc R U
H8B H 1.2270 0.1931 0.8248 0.049 Uiso 1 1 calc R U
H8C H 1.1965 0.0793 0.8426 0.049 Uiso 1 1 calc R U
C9 C 1.11022(19) 0.0074(2) 0.70960(15) 0.0312(6) Uani 1 1 d . .
H9A H 1.0501 0.0330 0.7052 0.047 Uiso 1 1 calc R U
H9B H 1.1260 -0.0523 0.7426 0.047 Uiso 1 1 calc R U
H9C H 1.1108 -0.0153 0.6630 0.047 Uiso 1 1 calc R U
C10 C 1.27719(19) 0.05453(19) 0.75274(15) 0.0262(5) Uani 1 1 d . .
H10A H 1.2865 -0.0079 0.7832 0.039 Uiso 1 1 calc R U
H10B H 1.3214 0.1087 0.7763 0.039 Uiso 1 1 calc R U
H10C H 1.2844 0.0352 0.7076 0.039 Uiso 1 1 calc R U
C21 C 1.02382(16) 0.70423(17) 0.60007(12) 0.0203(4) Uani 1 1 d . .
H21A H 1.0901 0.7092 0.6159 0.024 Uiso 1 1 calc R U
H21B H 0.9996 0.7562 0.5614 0.024 Uiso 1 1 calc R U
C22 C 0.99566(19) 0.7361(2) 0.65903(14) 0.0277(5) Uani 1 1 d . .
H22A H 1.0264 0.6927 0.7006 0.042 Uiso 1 1 calc R U
H22B H 0.9306 0.7268 0.6460 0.042 Uiso 1 1 calc R U
H22C H 1.0110 0.8104 0.6702 0.042 Uiso 1 1 calc R U
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'
O O 0.0492 0.0322 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C21 Zn1 O1 123.92(9) . .
C21 Zn1 O1 118.41(8) . 5_766
O1 Zn1 O1 87.96(7) . 5_766
C21 Zn1 N1 129.74(8) . .
O1 Zn1 N1 92.74(7) . .
O1 Zn1 N1 93.28(7) 5_766 .
C21 Zn1 Zn1 135.83(7) . 5_766
O1 Zn1 Zn1 44.88(5) . 5_766
O1 Zn1 Zn1 43.07(4) 5_766 5_766
N1 Zn1 Zn1 94.19(5) . 5_766
C1 O1 Zn1 122.85(13) . .
C1 O1 Zn1 121.79(13) . 5_766
Zn1 O1 Zn1 92.04(7) . 5_766
C12 N1 C11 107.49(17) . .
C12 N1 C13 117.64(17) . .
C11 N1 C13 108.52(16) . .
C12 N1 Zn1 103.00(13) . .
C11 N1 Zn1 110.61(13) . .
C13 N1 Zn1 109.43(12) . .
O1 C1 C2 117.71(19) . .
O1 C1 C6 122.96(18) . .
C2 C1 C6 119.32(19) . .
C1 C2 C3 115.5(2) . .
C1 C2 C11 121.28(19) . .
C3 C2 C11 123.12(19) . .
C2 C3 C4 125.7(2) . .
C2 C3 H3 117.2 . .
C4 C3 H3 117.2 . .
C5 C4 C3 117.75(19) . .
C5 C4 C7 118.7(2) . .
C3 C4 C7 123.51(19) . .
C4 C5 C6 117.9(2) . .
C4 C5 H5 121.1 . .
C6 C5 H5 121.1 . .
C5 C6 C1 123.86(19) . .
C5 C6 H6 118.1 . .
C1 C6 H6 118.1 . .
N1 C11 C2 113.00(17) . .
N1 C11 H11A 109.0 . .
C2 C11 H11A 109.0 . .
N1 C11 H11B 109.0 . .
C2 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N1 C12 H12A 109.5 . .
N1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 111.02(17) . .
C18 C13 N1 116.19(17) . .
C14 C13 N1 110.79(17) . .
C18 C13 H13 106.0 . .
C14 C13 H13 106.0 . .
N1 C13 H13 106.0 . .
C13 C14 C15 111.00(18) . .
C13 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C16 C15 C14 113.16(18) . .
C16 C15 H15A 108.9 . .
C14 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C14 C15 H15B 108.9 . .
H15A C15 H15B 107.8 . .
C15 C16 C17 111.37(18) . .
C15 C16 H16A 109.4 . .
C17 C16 H16A 109.4 . .
C15 C16 H16B 109.4 . .
C17 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C16 C17 C18 111.16(19) . .
C16 C17 H17A 109.4 . .
C18 C17 H17A 109.4 . .
C16 C17 H17B 109.4 . .
C18 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
C13 C18 C17 111.99(18) . .
C13 C18 H18A 109.2 . .
C17 C18 H18A 109.2 . .
C13 C18 H18B 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C8 C7 C4 107.70(19) . .
C8 C7 C10 104.4(2) . .
C4 C7 C10 115.29(18) . .
C8 C7 C9 112.1(2) . .
C4 C7 C9 108.06(19) . .
C10 C7 C9 109.4(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C22 C21 Zn1 118.05(16) . .
C22 C21 H21A 107.8 . .
Zn1 C21 H21A 107.8 . .
C22 C21 H21B 107.8 . .
Zn1 C21 H21B 107.8 . .
H21A C21 H21B 107.1 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C21 1.997(2) .
Zn1 O1 2.0099(16) .
Zn1 O1 2.0769(18) 5_766
Zn1 N1 2.1134(18) .
Zn1 Zn1 2.9412(9) 5_766
O1 C1 1.354(2) .
O1 Zn1 2.0769(18) 5_766
N1 C12 1.455(3) .
N1 C11 1.485(3) .
N1 C13 1.591(3) .
C1 C2 1.381(3) .
C1 C6 1.460(3) .
C2 C3 1.407(3) .
C2 C11 1.573(3) .
C3 C4 1.458(3) .
C3 H3 0.9500 .
C4 C5 1.368(3) .
C4 C7 1.537(3) .
C5 C6 1.400(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C18 1.507(3) .
C13 C14 1.524(3) .
C13 H13 1.0000 .
C14 C15 1.619(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.498(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.524(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.620(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C7 C8 1.479(3) .
C7 C10 1.562(3) .
C7 C9 1.571(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C21 C22 1.454(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 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
_geom_torsion_site_symmetry_1
Zn1 O1 C1 C2 45.5(2) .
Zn1 O1 C1 C2 -71.2(2) 5_766
Zn1 O1 C1 C6 -133.15(17) .
Zn1 O1 C1 C6 110.1(2) 5_766
O1 C1 C2 C3 -177.40(18) .
C6 C1 C2 C3 1.3(3) .
O1 C1 C2 C11 5.2(3) .
C6 C1 C2 C11 -176.10(18) .
C1 C2 C3 C4 -0.9(3) .
C11 C2 C3 C4 176.44(19) .
C2 C3 C4 C5 0.0(3) .
C2 C3 C4 C7 178.1(2) .
C3 C4 C5 C6 0.5(3) .
C7 C4 C5 C6 -177.72(19) .
C4 C5 C6 C1 0.0(3) .
O1 C1 C6 C5 177.68(19) .
C2 C1 C6 C5 -1.0(3) .
C12 N1 C11 C2 -54.7(2) .
C13 N1 C11 C2 177.10(16) .
Zn1 N1 C11 C2 57.05(19) .
C1 C2 C11 N1 -62.9(2) .
C3 C2 C11 N1 119.9(2) .
C12 N1 C13 C18 -58.6(2) .
C11 N1 C13 C18 63.6(2) .
Zn1 N1 C13 C18 -175.64(14) .
C12 N1 C13 C14 69.3(2) .
C11 N1 C13 C14 -168.53(16) .
Zn1 N1 C13 C14 -47.74(18) .
C18 C13 C14 C15 -54.2(2) .
N1 C13 C14 C15 175.18(16) .
C13 C14 C15 C16 53.8(2) .
C14 C15 C16 C17 -53.5(3) .
C15 C16 C17 C18 53.4(3) .
C14 C13 C18 C17 55.7(2) .
N1 C13 C18 C17 -176.49(16) .
C16 C17 C18 C13 -55.3(2) .
C5 C4 C7 C8 97.3(3) .
C3 C4 C7 C8 -80.7(3) .
C5 C4 C7 C10 -18.7(3) .
C3 C4 C7 C10 163.3(2) .
C5 C4 C7 C9 -141.4(2) .
C3 C4 C7 C9 40.5(3) .
