#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:17:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180006 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/00/7030033.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_7030033
loop_
_publ_author_name
'Whitehorne, Todd J. J.'
'Vabre, Boris'
'Schaper, Frank'
_publ_section_title
;
 Lactide polymerization catalyzed by Mg and Zn diketiminate complexes with
 flexible ligand frameworks.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6339
_journal_page_last               6352
_journal_paper_doi               10.1039/c3dt53278j
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C35 H30 N2'
_chemical_formula_sum            'C35 H30 N2'
_chemical_formula_weight         478.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1631(10)
_cell_length_b                   11.1671(7)
_cell_length_c                   13.9253(9)
_cell_measurement_reflns_used    8680
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.38
_cell_measurement_theta_min      4.81
_cell_volume                     2513.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Proteum X8 / Microstar system'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'Helios multi-layers optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49128
_diffrn_reflns_theta_full        70.52
_diffrn_reflns_theta_max         70.52
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.992189
_exptl_absorpt_correction_T_min  0.721020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0511
_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)+(0.0755P)²+0.2632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                1894
_reflns_number_total             2371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53278j2.cif
_cod_data_source_block           todd17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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_sg_symbol_H-M      Pbcn
_cod_database_code               7030033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
C5 C 0.13951(8) 0.12234(11) 0.76415(9) 0.0282(3) Uani 1 1 d .
C11 C 0.14011(8) 0.31983(11) 0.84246(10) 0.0310(3) Uani 1 1 d .
C12 C 0.11241(9) 0.37083(11) 0.75744(10) 0.0343(3) Uani 1 1 d .
H12 H 0.1042 0.4532 0.7550 0.041 Uiso 1 1 calc R
C6 C 0.15299(7) 0.19220(11) 0.84699(9) 0.0283(3) Uani 1 1 d .
C18 C 0.11025(8) 0.17606(11) 0.67883(9) 0.0294(3) Uani 1 1 d .
C13 C 0.09647(8) 0.30293(12) 0.67581(10) 0.0324(3) Uani 1 1 d .
C10 C 0.15759(9) 0.39115(13) 0.92514(11) 0.0385(3) Uani 1 1 d .
H10 H 0.1490 0.4734 0.9224 0.046 Uiso 1 1 calc R
C2 C 0.07640(8) -0.19521(11) 0.76018(9) 0.0282(3) Uani 1 1 d .
C7 C 0.18127(9) 0.14456(12) 0.93651(10) 0.0358(3) Uani 1 1 d .
H7 H 0.1883 0.0623 0.9427 0.043 Uiso 1 1 calc R
C17 C 0.09206(9) 0.10878(13) 0.59385(10) 0.0352(3) Uani 1 1 d .
H17 H 0.1009 0.0265 0.5937 0.042 Uiso 1 1 calc R
C8 C 0.19817(10) 0.21628(14) 1.01259(10) 0.0438(4) Uani 1 1 d .
H8 H 0.2178 0.1825 1.0692 0.053 Uiso 1 1 calc R
C1 C 0.0000 -0.25358(14) 0.7500 0.0289(4) Uani 1 2 d S
H1 H 0.0000 -0.3369 0.7500 0.035 Uiso 1 2 calc SR
C4 C 0.15742(8) -0.01074(11) 0.76394(10) 0.0317(3) Uani 1 1 d .
H4A H 0.1916 -0.0309 0.7090 0.038 Uiso 1 1 calc R
H4B H 0.1874 -0.0324 0.8217 0.038 Uiso 1 1 calc R
C16 C 0.06224(10) 0.16263(15) 0.51348(11) 0.0432(4) Uani 1 1 d .
H16 H 0.0502 0.1166 0.4596 0.052 Uiso 1 1 calc R
C9 C 0.18635(10) 0.34177(15) 1.00720(11) 0.0445(4) Uani 1 1 d .
H9 H 0.1983 0.3899 1.0599 0.053 Uiso 1 1 calc R
C14 C 0.06604(9) 0.35557(13) 0.58914(11) 0.0404(3) Uani 1 1 d .
H14 H 0.0576 0.4379 0.5865 0.048 Uiso 1 1 calc R
C15 C 0.04923(10) 0.28781(15) 0.51090(11) 0.0450(4) Uani 1 1 d .
H15 H 0.0291 0.3237 0.4553 0.054 Uiso 1 1 calc R
C3 C 0.15394(9) -0.26665(12) 0.77526(11) 0.0353(3) Uani 1 1 d .
H3A H 0.1962 -0.2386 0.7323 0.053 Uiso 1 1 calc R
H3B H 0.1429 -0.3497 0.7627 0.053 Uiso 1 1 calc R
H3C H 0.1723 -0.2574 0.8404 0.053 Uiso 1 1 calc R
N1 N 0.07995(7) -0.07691(9) 0.75954(8) 0.0296(3) Uani 1 1 d .
H1A H 0.0344 -0.0373 0.7564 0.035 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 0.0181 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'
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
C6 C5 C18 120.34(11) .
C6 C5 C4 121.01(11) .
C18 C5 C4 118.64(11) .
C12 C11 C10 121.51(12) .
C12 C11 C6 119.31(12) .
C10 C11 C6 119.17(12) .
C11 C12 C13 122.23(12) .
C11 C12 H12 118.9 .
C13 C12 H12 118.9 .
C5 C6 C7 123.84(12) .
C5 C6 C11 119.27(12) .
C7 C6 C11 116.87(11) .
C5 C18 C17 122.74(12) .
C5 C18 C13 119.74(11) .
C17 C18 C13 117.51(12) .
C12 C13 C14 121.98(12) .
C12 C13 C18 119.06(12) .
C14 C13 C18 118.96(12) .
C9 C10 C11 121.49(14) .
C9 C10 H10 119.3 .
C11 C10 H10 119.3 .
N1 C2 C1 120.09(11) .
N1 C2 C3 119.73(11) .
C1 C2 C3 120.14(12) .
C8 C7 C6 121.71(13) .
C8 C7 H7 119.1 .
C6 C7 H7 119.1 .
C16 C17 C18 121.41(14) .
C16 C17 H17 119.3 .
C18 C17 H17 119.3 .
C7 C8 C9 121.06(14) .
C7 C8 H8 119.5 .
C9 C8 H8 119.5 .
C2 C1 C2 124.66(15) 3_556
C2 C1 H1 117.7 3_556
C2 C1 H1 117.7 .
N1 C4 C5 109.51(10) .
N1 C4 H4A 109.8 .
C5 C4 H4A 109.8 .
N1 C4 H4B 109.8 .
C5 C4 H4B 109.8 .
H4A C4 H4B 108.2 .
C17 C16 C15 120.74(14) .
C17 C16 H16 119.6 .
C15 C16 H16 119.6 .
C10 C9 C8 119.67(13) .
C10 C9 H9 120.2 .
C8 C9 H9 120.2 .
C15 C14 C13 121.23(13) .
C15 C14 H14 119.4 .
C13 C14 H14 119.4 .
C14 C15 C16 120.15(13) .
C14 C15 H15 119.9 .
C16 C15 H15 119.9 .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C2 N1 C4 122.98(11) .
C2 N1 H1A 118.5 .
C4 N1 H1A 118.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 C6 1.4096(18) .
C5 C18 1.4124(18) .
C5 C4 1.5141(17) .
C11 C12 1.3879(19) .
C11 C10 1.4282(19) .
C11 C6 1.4418(18) .
C12 C13 1.3905(19) .
C12 H12 0.9300 .
C6 C7 1.4304(19) .
C18 C17 1.4323(18) .
C18 C13 1.4348(18) .
C13 C14 1.430(2) .
C10 C9 1.351(2) .
C10 H10 0.9300 .
C2 N1 1.3223(16) .
C2 C1 1.4036(15) .
C2 C3 1.5005(18) .
C7 C8 1.356(2) .
C7 H7 0.9300 .
C17 C16 1.359(2) .
C17 H17 0.9300 .
C8 C9 1.416(2) .
C8 H8 0.9300 .
C1 C2 1.4035(15) 3_556
C1 H1 0.9300 .
C4 N1 1.4552(16) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C16 C15 1.414(2) .
C16 H16 0.9300 .
C9 H9 0.9300 .
C14 C15 1.354(2) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
N1 H1A 0.8600 .
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
C10 C11 C12 C13 178.87(12) .
C6 C11 C12 C13 0.0(2) .
C18 C5 C6 C7 179.01(12) .
C4 C5 C6 C7 -2.12(19) .
C18 C5 C6 C11 -2.74(18) .
C4 C5 C6 C11 176.13(11) .
C12 C11 C6 C5 1.85(18) .
C10 C11 C6 C5 -177.04(12) .
C12 C11 C6 C7 -179.77(12) .
C10 C11 C6 C7 1.33(17) .
C6 C5 C18 C17 -177.23(11) .
C4 C5 C18 C17 3.88(18) .
C6 C5 C18 C13 1.78(18) .
C4 C5 C18 C13 -177.11(11) .
C11 C12 C13 C14 178.46(13) .
C11 C12 C13 C18 -1.0(2) .
C5 C18 C13 C12 0.09(18) .
C17 C18 C13 C12 179.15(12) .
C5 C18 C13 C14 -179.37(12) .
C17 C18 C13 C14 -0.31(18) .
C12 C11 C10 C9 -178.47(14) .
C6 C11 C10 C9 0.4(2) .
C5 C6 C7 C8 175.92(13) .
C11 C6 C7 C8 -2.4(2) .
C5 C18 C17 C16 178.51(13) .
C13 C18 C17 C16 -0.52(19) .
C6 C7 C8 C9 1.7(2) .
N1 C2 C1 C2 -0.77(8) 3_556
C3 C2 C1 C2 177.10(13) 3_556
C6 C5 C4 N1 110.01(13) .
C18 C5 C4 N1 -71.11(14) .
C18 C17 C16 C15 0.9(2) .
C11 C10 C9 C8 -1.2(2) .
C7 C8 C9 C10 0.2(2) .
C12 C13 C14 C15 -178.64(13) .
C18 C13 C14 C15 0.8(2) .
C13 C14 C15 C16 -0.5(2) .
C17 C16 C15 C14 -0.4(2) .
C1 C2 N1 C4 -176.20(10) .
C3 C2 N1 C4 5.93(18) .
C5 C4 N1 C2 -178.71(11) .
